PUBCHEM_COMPOUND_CID|iupac|smiles|NumAtoms|MolWt|LogP|TPSA|HBA|HBD|Fsp3|ROTB|NumRings|AROM|NumHeavyAtom|NumStereo|QED|QEPPI|SAscore|NPscore|Lipinski|Ro4|PAINS|PUBCHEM_IUPAC_NAME_if|canon_smiles_if
6|1-chloro-2,4-dinitrobenzene|O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1|13|202.553|2.1564000000000005|86.28|4|0|0.0|2|1|1|13|0|0.5431080805091585|0.3362068225783896|1.8827614694658408|-1.9046794813648464|1|0|False|1|1
89|2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid|Nc1c(O)cccc1C(=O)CC(N)C(=O)O|16|224.21599999999995|-0.0409000000000001|126.64|5|4|0.2|4|1|1|16|2|0.3226304158926938|0.3036809332248453|2.814299897916044|0.9369259161064564|0|0|False|1|1
142|2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol|CC1OC(n2cnc3c(N)ncnc32)C(O)C1O|18|251.246|-0.9524|119.31000000000002|8|3|0.5|1|3|2|18|8|0.5971795185520422|0.3378279267841911|3.588220662764863|1.2236467339736554|1|0|False|1|1
144|2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid|NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O|16|220.228|0.8279000000000003|99.34000000000002|3|4|0.1818181818181818|3|2|2|16|2|0.61514071449147|0.3655253024539456|2.587155392421536|0.7907684772894565|1|0|False|1|1
149|2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol|CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O|20|297.34000000000003|-0.6093000000000002|119.31000000000002|9|3|0.5454545454545454|3|3|2|20|8|0.6862122702772869|0.365042379116203|3.776325361834717|0.77537350643169|1|0|False|1|1
191|2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O|19|267.245|-1.9800000000000009|139.54000000000002|9|4|0.5|2|3|2|19|8|0.4905198676792232|0.2361727034570229|3.531309588134912|1.3138998457117157|1|0|False|1|1
193|2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid|Nc1ncnc2c1ncn2C1OC(CSCCC(N)C(=O)O)C(O)C1O|26|384.41800000000006|-1.4370999999999985|182.63|11|5|0.5714285714285714|7|3|2|26|10|0.3524104766503097|0.1706266479700945|3.9878562207640913|0.8322716321994499|0|0|False|1|1
211|2-(5,6-dimethylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Cc1cc2ncn(C3OC(CO)C(O)C3O)c2cc1C|20|278.30800000000005|0.2646400000000002|87.74000000000001|6|3|0.5|2|3|2|20|8|0.7334312330656944|0.5242023497325276|3.463558458737813|0.7510892682500552|1|0|False|1|1
220|4-diethoxyphosphinothioyloxyaniline|CCOP(=S)(OCC)Oc1ccc(N)cc1|16|261.283|2.945100000000001|53.71|5|1|0.4|6|1|1|16|0|0.6299517199441915|0.503371629280009|2.5430170068168643|0.077255935597275|1|0|True|1|1
237|4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine|CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12|28|399.9660000000002|5.972400000000006|37.39|4|1|0.4347826086956521|9|3|3|28|2|0.4493831432285027|0.676168544526056|2.781825318600521|-0.9944826426013964|0|0|True|1|1
287|2-[(3,4-dihydroxy-2-oxo-5-phosphonooxypentyl)amino]benzoic acid|O=C(O)c1ccccc1NCC(=O)C(O)C(O)COP(=O)(O)O|23|349.232|-0.8030999999999999|173.62|7|6|0.3333333333333333|9|1|1|23|4|0.3095838577195252|0.1408095292558347|3.3331737423082464|0.2437090982296623|0|0|False|1|1
298|2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide|O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl|20|323.13199999999995|0.9089999999999998|112.70000000000002|5|3|0.3636363636363636|6|1|1|20|4|0.4090709280478973|0.4741608822598779|3.1296270827681543|-0.1120979020156499|1|0|False|1|1
346|2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol|OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O|19|272.253|-1.4291000000000005|119.61|7|5|0.5|3|2|1|19|10|0.4573909648534195|0.1878624728079673|3.330979964765774|1.997355199851994|1|0|False|1|1
347|2-(hydroxymethyl)-6-[3-(hydroxymethyl)phenoxy]oxane-3,4,5-triol|OCc1cccc(OC2OC(CO)C(O)C(O)C2O)c1|20|286.28|-1.6424000000000003|119.61|7|5|0.5384615384615384|4|2|1|20|10|0.4499934043405802|0.2005014645795972|3.386759344873685|1.665906104913395|1|0|False|1|1
425|1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one|O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O|19|256.257|2.699500000000001|77.76|4|3|0.0|3|2|2|19|0|0.5825029725741742|0.6006688344899543|2.055588856441789|0.7001612390826317|1|0|False|1|1
444|2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one|CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1|16|239.746|3.2993000000000023|29.1|2|1|0.4615384615384615|3|1|1|16|2|0.8204937720146613|0.2629719254960193|2.5366878100039543|-0.8841683384805435|1|0|False|1|1
445|2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol|CC(NC(C)(C)C)C(O)c1cccc(Cl)c1|16|241.762|3.150000000000002|32.26|2|2|0.5384615384615384|3|1|1|16|4|0.8522885850435088|0.2734256219305845|2.929883399465666|-0.6131058275609|1|0|False|1|1
446|1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one|CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1|17|255.745|2.2717|49.33|3|2|0.4615384615384615|5|1|1|17|2|0.7939480253810643|0.4060104611541588|2.744705037375299|-0.652603829204747|1|0|False|1|1
448|2-[(3-chlorobenzoyl)amino]acetic acid|O=C(O)CNC(=O)c1cccc(Cl)c1|14|213.62|1.1543999999999996|66.4|2|2|0.1111111111111111|3|1|1|14|0|0.7918409069840998|0.30497028651329|1.5413465775949715|-1.3128085106027143|1|0|False|1|1
450|13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
471|2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one|O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O|22|304.254|1.1862999999999997|127.45000000000002|7|5|0.1333333333333333|1|3|2|22|4|0.5005308756296323|0.245200371685873|3.360878940644751|2.297866928078409|1|0|True|1|1
472|4-(2-aminophenyl)-2,4-dioxobutanoic acid|Nc1ccccc1C(=O)CC(=O)C(=O)O|15|207.185|0.4953|97.46|4|2|0.1|4|1|1|15|0|0.3239379467029065|0.4423962300078741|2.096417734188533|0.2836818861119867|1|0|False|1|1
512|2,6-dioxo-6-phenylhex-3-enoic acid|O=C(O)C(=O)C=CCC(=O)c1ccccc1|16|218.208|1.4693|71.44|3|1|0.0833333333333333|5|1|1|16|0|0.4611780392563764|0.4058984609338036|2.302776797026654|0.3567090429873749|1|0|False|1|1
569|3-(2-hydroxyphenyl)benzene-1,2-diol|Oc1ccccc1-c1cccc(O)c1O|15|202.209|2.470400000000001|60.69|3|3|0.0|1|2|2|15|0|0.6223484053495121|0.4113569600372067|1.898388063858862|0.8309124768526599|1|0|True|1|1
570|6-hydroxy-2-oxo-6-phenylhexa-3,5-dienoic acid|O=C(O)C(=O)C=CC=C(O)c1ccccc1|16|218.208|1.7954|74.6|3|2|0.0|4|1|1|16|0|0.3494765217384991|0.4044044388857263|2.503423300523158|0.50004651438075|1|0|False|1|1
596|4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1|17|243.219|-2.563|130.82999999999998|8|4|0.5555555555555556|2|2|1|17|8|0.4489304892314893|0.1886034412506251|3.548894614600127|1.6478124261033116|1|0|False|1|1
636|5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol|Nc1ncnc2c1ncn2C1CC(O)C(CO)O1|18|251.246|-0.9508000000000004|119.31000000000002|8|3|0.5|2|3|2|18|6|0.628993302830891|0.3627512962577999|3.4841962284641177|1.0509928850136443|1|0|False|1|1
637|4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1|16|227.22|-1.5338000000000005|110.6|7|3|0.5555555555555556|2|2|1|16|6|0.5647672953813633|0.2891400629365037|3.5062479738304058|1.5086445349458937|1|0|False|1|1
640|1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1|16|228.204|-1.8226999999999995|104.55|6|3|0.5555555555555556|2|2|1|16|6|0.552382719533219|0.3288108934357592|3.457553568236001|1.247112165436718|1|0|False|1|1
662|3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one|O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1O|21|288.255|1.4806999999999992|107.22|6|4|0.1333333333333333|1|3|2|21|4|0.6329031876359167|0.3808216107141746|3.2059096548185453|2.158139468753572|1|0|False|1|1
671|1,4-dihydroxynaphthalene-2-carboxylic acid|O=C(O)c1cc(O)c2ccccc2c1O|15|204.181|1.9492|77.76|3|3|0.0|1|2|2|15|0|0.6201737121939319|0.418295913489965|1.893421298916488|0.5571083895236267|1|0|False|1|1
698|3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O|20|270.372|3.817400000000002|37.3|2|1|0.6111111111111112|0|4|1|20|8|0.7778844237760111|0.239511266924159|3.47391070018058|2.09989514655516|1|0|False|1|1
765|2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one|Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1|20|283.244|-2.6867|159.51000000000002|9|5|0.5|2|3|2|20|8|0.3981374161148042|0.1695576610049849|3.711389507688862|1.1292741188878648|0|0|False|1|1
803|3-(1H-indol-3-yl)-2-oxopropanoic acid|O=C(O)C(=O)Cc1c[nH]c2ccccc12|15|203.197|1.3641|70.16|2|2|0.0909090909090909|3|2|2|15|0|0.7397976881039867|0.4305820333632918|2.016199052869851|0.1263878175937247|1|0|False|1|1
846|2-amino-4-(2-aminophenyl)-4-oxobutanoic acid|Nc1ccccc1C(=O)CC(N)C(=O)O|15|208.217|0.2535000000000001|106.41|4|3|0.2|4|1|1|15|2|0.4855046638492824|0.3917537854502039|2.4898111897232766|0.6684875126149201|1|0|False|1|1
853|2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid|NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O|24|776.8720000000001|4.5573000000000015|92.78000000000002|4|3|0.1333333333333333|5|2|2|24|2|0.3881566322360703|0.5949805748232389|3.3664558268324534|0.6040843067321043|0|0|False|1|1
861|2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid|NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O|23|650.9760000000001|3.952700000000001|92.78000000000002|4|3|0.1333333333333333|5|2|2|23|2|0.4267101714465896|0.6912249302634247|3.1317822979874856|0.6262933928095|0|0|False|1|1
894|2-[[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]benzoic acid|O=C(O)c1ccccc1NC1OC(COP(=O)(O)O)C(O)C1O|23|349.232|-0.6473000000000002|165.78|7|6|0.4166666666666667|6|2|1|23|8|0.3633941376279544|0.1690489357299826|3.615787570540828|0.8303034774959653|0|0|False|1|1
896|N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide|COc1ccc2[nH]cc(CCNC(C)=O)c2c1|17|232.283|1.8551|54.12|2|2|0.3076923076923077|4|2|2|17|0|0.8449349532973586|0.4525324029063155|1.9080261972251729|-0.5186009408406703|1|0|False|1|1
903|N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide|CC(=O)NCCc1c[nH]c2ccc(O)cc12|16|218.256|1.5521|65.12|2|3|0.25|3|2|2|16|0|0.731455078748337|0.3942553782317242|2.0607361676560263|-0.04305168523415|1|0|False|1|1
910|2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid|NC(CC(=O)c1ccccc1NC=O)C(=O)O|17|236.227|0.2395999999999998|109.49|4|3|0.1818181818181818|6|1|1|17|2|0.4838133749532224|0.4138210985571189|2.745139217977305|0.2883244188721471|1|0|False|1|1
914|3-(1H-indol-3-yl)-2-(methylamino)propanoic acid|CNC(Cc1c[nH]c2ccccc12)C(=O)O|16|218.256|1.383|65.12|2|3|0.25|4|2|2|16|2|0.7260678628817547|0.4142427830483299|2.3735746231907697|0.3560937977395981|1|0|False|1|1
932|5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one|O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21|20|272.25600000000003|2.5099000000000014|86.99000000000001|5|3|0.1333333333333333|1|3|2|20|2|0.7421139126791214|0.541900992884893|2.825486723453654|1.76030182714435|1|0|False|1|1
940|1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide|NC(=O)c1ccc[n+](C2OC(CO)C(O)C2O)c1|18|255.25|-2.3154999999999983|116.89|5|4|0.4545454545454545|3|2|1|18|8|0.4525066978278351|0.2942152228724691|3.86876227657962|0.937203306924639|1|0|False|1|1
955|2-(3-carboxypropanoyl)benzoic acid|O=C(O)CCC(=O)c1ccccc1C(=O)O|16|222.196|1.4323|91.67|3|2|0.1818181818181818|5|1|1|16|0|0.7350565820902134|0.4084790447053983|1.7256729833984217|-0.0080329349447375|1|0|False|1|1
992|2,3,4,5,6-pentachlorophenol|Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|12|266.338|4.6592|20.23|1|1|0.0|0|1|1|12|0|0.5346401235008617|0.1723632846006092|2.3723235605504858|0.2981687573654834|1|0|False|1|1
1010|5-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid|Nc1c(C(=O)O)ncn1C1OC(COP(=O)(O)O)C(O)C1O|22|339.197|-2.108|197.59|9|6|0.5555555555555556|5|2|1|22|8|0.3208789494287238|0.1109019521951291|3.9497507902461777|1.041414909790968|0|0|False|1|1
1021|3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid|NCc1[nH]cc(CCC(=O)O)c1CC(=O)O|16|226.232|0.1176999999999998|116.41|3|4|0.4|6|1|1|16|0|0.5492714472457684|0.2689688825723774|2.6946364896596027|0.1984608576334|1|0|False|1|1
1024|4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid|O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2|24|330.208|0.5503|174.71999999999997|6|4|0.0|3|3|2|24|0|0.5853161110272788|0.3740761961398438|2.931285928990018|0.290526768748225|1|0|True|1|1
1062|2-(3,7-dimethylocta-2,6-dienyl)-5,6-dimethoxy-3-methylbenzene-1,4-diol|COc1c(O)c(C)c(CC=C(C)CCC=C(C)C)c(O)c1OC|23|320.42900000000003|4.658620000000005|58.92|4|2|0.4736842105263157|7|1|1|23|0|0.5665246843499331|0.5366039355854861|2.8451059772613494|2.027126720790622|1|0|False|1|1
1072|7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C|27|376.36900000000014|-1.7235599999999989|161.56|9|5|0.4117647058823529|5|3|1|27|6|0.3284121594560428|0.1537522206127021|3.7905002807051895|0.0654270316076|1|0|False|1|1
1130|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol|Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1|18|265.362|0.60774|75.91|5|2|0.4166666666666667|4|2|2|18|0|0.79412732636072|0.7054738430546691|3.216570502914992|-0.0999951724302944|1|0|False|1|1
1134|1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O|17|242.231|-1.5142799999999992|104.54999999999998|6|3|0.6|2|2|1|17|6|0.5842742137821719|0.3349967915731484|3.3763667036123843|1.0380300294610116|1|0|False|1|1
1148|2-amino-3-(1H-indol-3-yl)propanoic acid|NC(Cc1c[nH]c2ccccc12)C(=O)O|15|204.229|1.1223000000000003|79.11|2|3|0.1818181818181818|3|2|2|15|2|0.7005840997557369|0.3895411040569595|2.300633991921078|0.392148193451918|1|0|False|1|1
1177|1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1|17|244.20300000000003|-2.8519|124.78|7|4|0.5555555555555556|2|2|1|17|8|0.4435105912731592|0.2186714659775625|3.4839049824931045|1.4898002285532643|1|0|False|1|1
1189|9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione|O=c1[nH]c(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1|20|284.228|-2.9756|153.46|8|5|0.5|2|3|2|20|8|0.3941400556858561|0.1960836282222253|3.780715941255296|1.01042710944925|1|0|False|1|1
1199|2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetic acid|Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(Cl)c2)cc1|22|339.80000000000007|2.928320000000001|74.68|3|1|0.1333333333333333|5|2|2|22|0|0.9084173873267134|0.6659748384568268|1.892049511032912|-1.8698118456962176|1|0|False|1|1
1203|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2|21|290.271|1.5460999999999998|110.38|6|5|0.2|1|3|2|21|4|0.5095927314649248|0.2854112416593601|3.3440942702031604|2.3041703637234243|1|0|True|1|1
1207|1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene|CC12NC(Cc3ccccc31)c1ccccc12|17|221.303|3.150500000000002|12.03|1|1|0.25|0|4|2|17|4|0.7202842359274376|0.2068268190108513|3.792547287218083|1.0958700739705944|1|0|False|1|1
1212|2-amino-2-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid|CC(N)(C(=O)O)c1ccc(-c2nn[nH]n2)cc1|17|233.231|0.1251999999999996|117.78000000000002|5|3|0.2|3|2|2|17|2|0.6928184702006325|0.5422621190694141|2.8247519768188347|-0.8547854881111351|1|0|False|1|1
1218|9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol|Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1|20|289.762|3.0288000000000013|52.49|3|3|0.25|1|3|2|20|2|0.707455474961855|0.439912274988514|2.9194115788614035|0.7472395480654448|1|0|True|1|1
1219|7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol|CCCN(CCC)C1CCc2ccc(O)cc2C1|18|247.382|3.371500000000002|23.47|2|1|0.625|5|2|1|18|2|0.8620217161645692|0.2729662739470732|2.7340895376352563|-0.1530107873787722|1|0|False|1|1
1220|7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol|CCCN(CCC)C1CCc2cccc(O)c2C1|18|247.382|3.371500000000002|23.47|2|1|0.625|5|2|1|18|2|0.8620217161645692|0.2729662739470732|2.783153791028921|-0.3116392054227723|1|0|False|1|1
1222|4-(1-amino-1-carboxyethyl)benzoic acid|CC(N)(C(=O)O)c1ccc(C(=O)O)cc1|15|209.201|0.6433000000000002|100.62000000000002|3|3|0.2|3|1|1|15|2|0.6778474514564047|0.3270559521771059|2.3942527577706105|0.1145903508773133|1|0|False|1|1
1224|6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol|CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1|27|361.52900000000017|4.844800000000005|23.47|2|1|0.52|0|5|2|27|6|0.7253217496691057|0.3329414719160159|3.815583052727688|0.9477782472339664|1|0|False|1|1
1225|9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol|C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1|23|329.82700000000006|3.927200000000004|43.7|3|2|0.2631578947368421|3|3|2|23|2|0.6621651332292644|0.5635675175613646|3.0060669859050257|0.2410484569334303|1|0|True|1|1
1229|1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine|COc1cc(CC(C)N)c(OC)cc1I|15|321.158|2.1981|44.48|3|1|0.4545454545454545|4|1|1|15|2|0.8649335012315389|0.4083510103220625|2.699355420492505|-0.0355717795518133|1|0|False|1|1
1230|2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate|O=C([O-])C1(CCCCCCOc2ccc(Cl)cc2)CO1|20|297.75800000000004|2.1882|61.89|4|0|0.5333333333333333|9|2|1|20|2|0.5176354938480858|0.3705301320542727|2.9740955146624444|-0.1693865139037849|1|0|False|1|1
1231|2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylic acid|O=C(O)C1(CCCCCCOc2ccc(Cl)cc2)CO1|20|298.7660000000001|3.5229000000000026|59.06|3|1|0.5333333333333333|9|2|1|20|2|0.559563752115824|0.3822055003101295|2.608940294882224|0.141739241483065|1|0|False|1|1
1234|5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile|COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC|35|484.6370000000003|5.101680000000005|73.18|7|0|0.5357142857142857|14|2|2|35|2|0.3692288041693986|0.4550913587563769|3.069054152939456|-0.0120188948543285|0|0|False|1|1
1238|1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine|CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1|23|344.9110000000001|4.335800000000004|6.48|3|0|0.3684210526315789|1|4|2|23|2|0.759642524138309|0.229005521018474|2.780380846189402|-0.774723832203691|1|0|False|1|1
1239|2-bromo-N-[2-[4-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-4-methylcyclohexyl]propan-2-yl]acetamide|CC1(NCC(O)COc2cccc3[nH]ccc23)CCC(C(C)(C)NC(=O)CBr)CC1|30|480.4470000000003|3.735800000000002|86.38|4|4|0.6086956521739131|9|3|2|30|2|0.4122713163749956|0.5183618727310599|3.5883793014597467|0.055390859667351|1|0|False|1|1
1240|6-[2-phenylethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol|CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1|23|309.45300000000003|4.204200000000004|23.47|2|1|0.4285714285714285|6|3|2|23|2|0.8640376122042199|0.4168224184384945|2.6346035786807924|-0.2748179099230131|1|0|False|1|1
1241|5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol|C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1|22|295.38200000000006|3.2738000000000023|43.7|3|2|0.2631578947368421|3|3|2|22|2|0.6744673567895474|0.5424901723580287|2.824134120413808|0.2921198858004045|1|0|True|1|1
1242|5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol|Oc1cc2c(cc1O)C(c1ccccc1)CNCC2|19|255.317|2.3754|52.49|3|3|0.25|1|3|2|19|2|0.6857078628944854|0.4212778395311864|2.72429858787045|0.8784824819044159|1|0|True|1|1
1243|8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol|CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1|20|332.24100000000004|3.7745000000000015|23.47|2|1|0.2941176470588235|1|3|2|20|2|0.8592004863435054|0.3370030473856893|2.710929797484887|0.3766212385681549|1|0|False|1|1
1248|6-(6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one|C[N+]1(C)CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3|28|382.3920000000002|2.7293000000000003|63.22000000000001|6|0|0.3809523809523809|1|6|2|28|4|0.5583154381721059|0.5125475214131046|3.934698512736043|1.4761885785153506|1|0|False|1|1
1249|2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2|22|306.27000000000004|1.2517|130.61|7|6|0.2|1|3|2|22|4|0.4370937349229983|0.2092910538991043|3.520933556029366|2.272307067475177|0|0|True|1|1
1250|3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol|CN1CCC2(C)c3cc(O)ccc3N(C)C12|16|218.3|1.7613|26.71|3|1|0.5384615384615384|0|3|1|16|4|0.7185443830988436|0.2511048323425752|3.3983202126524805|1.9012389582336933|1|0|False|1|1
1257|5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline|CCCN1CCCC2Cc3[nH]ncc3CC21|16|219.332|1.9989|31.92|2|1|0.7692307692307693|2|3|1|16|4|0.8247267604213178|0.2405314329198209|3.52827741396181|-0.4811720764718749|1|0|False|1|1
1260|1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(methanesulfonamido)pyrrolidine-2-carboxamide|CCCCOc1ccc(S(=O)(=O)N2CC(NS(C)(=O)=O)CC2C(=O)NO)cc1|28|435.5240000000001|0.0517000000000021|142.11|7|3|0.5625|9|2|1|28|4|0.2825834108640419|0.3353455334818359|3.20015863419353|-1.239365248834954|1|0|False|1|1
1261|3-[2-borono-2-[(2-phenylacetyl)amino]ethyl]benzoic acid|O=C(Cc1ccccc1)NC(Cc1cccc(C(=O)O)c1)B(O)O|24|327.145|0.6667999999999998|106.86|4|4|0.1764705882352941|7|2|2|24|2|0.5592686738648198|0.507554387998633|2.650896380075851|-0.4031347972323291|1|0|False|1|1
1263|2-[4-phenyl-2-(sulfanylmethyl)butanoyl]imino-2-[5-(tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid|O=C(O)C(=NC(=O)C(CS)CCc1ccccc1)c1ccc(Cn2cnnn2)s1|29|429.5270000000001|2.362|110.33|8|2|0.2631578947368421|9|3|3|29|2|0.3990961447560618|0.5704268901321288|3.4934089562960065|-1.1655971792537934|1|0|False|1|1
1268|2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid|CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)NC1C(=O)O|31|441.5530000000001|1.9246|107.53000000000002|5|4|0.3478260869565217|8|3|2|31|6|0.4986732163518369|0.5675617816347768|3.4228079886771905|-0.2957762349020903|1|0|False|1|1
1270|2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid|CC(C)CC(NC(=O)C(O)C(N)Cc1ccc([N+](=O)[O-])cc1)C(=O)O|25|353.37500000000006|0.4410000000000004|155.79|6|4|0.5|9|1|1|25|6|0.3705153692077616|0.2684038858556103|3.142560175218157|-0.07806747167814|1|0|False|1|1
1272|3-formyl-2-[[(4-methylphenyl)sulfonylamino]methyl]pentanoic acid|CCC(C=O)C(CNS(=O)(=O)c1ccc(C)cc1)C(=O)O|21|313.37500000000006|1.1992199999999995|100.54|4|2|0.4285714285714285|8|1|1|21|4|0.7023385753168631|0.4987890464343685|3.173346126967086|-0.3411537973536094|1|0|False|1|1
1273|3-formyl-2-[[(4-nitrophenyl)sulfonylamino]methyl]pentanoic acid|CCC(C=O)C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O|23|344.3450000000001|0.7989999999999999|143.67999999999998|6|2|0.3846153846153846|9|1|1|23|4|0.3827736720211709|0.3950273709177793|3.291592153405345|-0.632570367251861|1|0|False|1|1
1275|N-[4-(methanesulfonamido)-1,4-dioxobutan-2-yl]-1-[3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]pyrrolidine-2-carboxamide|CC(C)C(NC(=O)c1ccc2ccccc2c1)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)NS(C)(=O)=O|38|544.6300000000003|0.7348000000000011|158.82|7|3|0.4230769230769231|10|3|2|38|6|0.372060138278621|0.4097649162607749|3.555575244820215|-0.4492741822689604|0|0|False|1|1
1276|3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid|CCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)O|20|297.33200000000005|1.0053200000000002|91.75|4|1|0.3846153846153846|4|2|1|20|4|0.8372164151151553|0.4908101170558533|3.0963519013458027|-0.55882774272967|1|0|False|1|1
1278|[amino-[2-(4-benzylpiperidine-1-carbonyl)-3aH-indol-5-yl]methylidene]azanium|NC(=[NH2+])C1=CC2C=C(C(=O)N3CCC(Cc4ccccc4)CC3)N=C2C=C1|27|361.4690000000001|1.0349000000000002|84.28|2|2|0.3181818181818182|4|4|1|27|2|0.6201886069019859|0.3758719624816656|3.862228441041404|-0.2955207605838073|1|0|False|1|1
1279|2-(4-benzylpiperidine-1-carbonyl)-3aH-indole-5-carboximidamide|N=C(N)C1=CC2C=C(C(=O)N3CCC(Cc4ccccc4)CC3)N=C2C=C1|27|360.46100000000007|2.8545700000000016|82.53999999999999|3|2|0.3181818181818182|4|4|1|27|2|0.6392466622746803|0.4743158825191824|3.6282160150059006|-0.2241466277686591|1|0|False|1|1
1280|6-methyl-4-(methylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide|CNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21|18|310.422|0.2219000000000001|106.32999999999998|6|2|0.5555555555555556|2|2|1|18|4|0.8125791966077257|0.4102608690653562|3.960221942346799|-0.5721060287385167|1|0|False|1|1
1281|[amino-[2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazol-5-yl]methylidene]azanium|NC(=[NH2+])c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1|22|291.338|0.4944000000000003|108.97|2|4|0.0625|3|4|4|22|0|0.3256763323479609|0.3050864130992478|2.797745472571373|-0.949621581886809|0|0|False|1|1
1282|2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide|N=C(N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1|22|290.33|2.31407|107.23|3|4|0.0625|3|4|4|22|0|0.3432910419479867|0.3883687150886338|2.34852215526368|-0.8789844653242178|1|0|False|1|1
1286|3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one|COc1ccc(CC2COC(=O)C2Cc2ccc(OC)c(OC)c2)cc1OC|28|386.4440000000002|3.2954000000000017|63.22000000000001|6|0|0.4090909090909091|8|3|2|28|4|0.6489671230786409|0.6294731598048829|2.9640724173124777|1.0096510857526606|1|0|False|1|1
1289|N'-hydroxy-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)butanediamide|CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NO)CC(C)C|25|349.4310000000001|1.0176999999999996|107.53000000000002|4|4|0.5|9|1|1|25|4|0.3942071661775019|0.3176341064472945|2.911293787960428|0.033990594590244|1|0|False|1|1
1290|[[2-(4-iodophenyl)acetyl]amino]methylphosphinic acid|O=C(Cc1ccc(I)cc1)NC[PH](=O)O|15|339.069|1.3743999999999998|66.4|2|2|0.2222222222222222|4|1|1|15|2|0.6433962543191158|0.3688570231893914|3.4341615180534824|-1.195234561846733|1|0|False|1|1
1291|4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide|CCNC1CN(CCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21|22|369.4900000000001|-0.3031999999999983|118.79999999999998|7|2|0.6363636363636364|6|2|1|22|2|0.7103321901705933|0.4360412771101009|3.603515085211722|-0.9225529126816956|1|0|False|1|1
1294|2-[chloro(methyl)phosphoryl]oxybutoxybenzene|CCC(COc1ccccc1)OP(C)(=O)Cl|16|262.673|3.922300000000004|35.53|3|0|0.4545454545454545|6|1|1|16|4|0.729047064980569|0.3177296498229194|3.263062170694438|-0.340807042097173|1|0|False|1|1
1295|2-benzhydrylpyrrolidine|c1ccc(C(c2ccccc2)C2CCCN2)cc1|18|237.34599999999995|3.570500000000002|12.03|1|1|0.2941176470588235|3|3|2|18|2|0.8601996502861292|0.2550110942944709|2.391787727680505|0.3334872052339888|1|0|False|1|1
1296|2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide|CNC1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21|25|403.50700000000006|0.8734999999999999|118.79999999999998|7|2|0.2857142857142857|4|3|2|25|2|0.7819762068142224|0.6281629366229989|3.475956117050753|-1.1852124880265726|1|0|False|1|1
1297|4-[amino(carboxy)methyl]-2-hydroxybenzoic acid|NC(C(=O)O)c1ccc(C(=O)O)c(O)c1|15|211.173|0.1748|120.85000000000002|4|4|0.1111111111111111|3|1|1|15|2|0.5652666586096156|0.2796600192857426|2.5552515743386603|0.4718462952122468|1|0|False|1|1
1299|2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid|NC(Cn1cc(F)c(=O)[nH]c1=O)C(=O)O|15|217.156|-1.9124|118.18|5|3|0.2857142857142857|3|1|1|15|2|0.5454158018623909|0.3637176594658322|2.9961912193090754|-0.4752431346660333|1|0|False|1|1
1300|2-amino-3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid|NC(Cn1cc(I)c(=O)[nH]c1=O)C(=O)O|15|325.06200000000007|-1.4468999999999996|118.18|5|3|0.2857142857142857|3|1|1|15|2|0.5879745575299211|0.4103192096261929|3.1805296808475347|-0.2125393917046333|1|0|False|1|1
1301|sodium;2-(6-methoxynaphthalen-2-yl)propanoate|COc1ccc2cc(C(C)C(=O)[O-])ccc2c1|17|229.255|1.7018|49.36|3|0|0.2142857142857142|3|2|2|17|2|0.8044886100489643|0.4235628751857294|2.737627263234547|-0.2817735341919882|1|0|False|1|1
1302|2-(6-methoxynaphthalen-2-yl)propanoic acid|COc1ccc2cc(C(C)C(=O)O)ccc2c1|17|230.263|3.036500000000001|46.53|2|1|0.2142857142857142|3|2|2|17|2|0.8810778082204155|0.4133091109086717|2.211332009552059|0.0459507283684235|1|0|False|1|1
1305|5-[10-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]decylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one|O=c1ccc2c([nH]1)CCCC2NCCCCCCCCCCNC1CCCc2[nH]c(=O)ccc21|34|466.6700000000003|4.818200000000004|89.78|4|4|0.6428571428571429|13|4|2|34|4|0.3187504414751697|0.444381755929839|3.62381698357332|-0.1421663094410323|1|1|False|1|1
1306|5-[12-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)amino]dodecylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one|O=c1ccc2c([nH]1)CCCC2NCCCCCCCCCCCCNC1CCCc2[nH]c(=O)ccc21|36|494.7240000000004|5.598400000000005|89.78|4|4|0.6666666666666666|15|4|2|36|4|0.2427304999779315|0.4451170855230285|3.6233094587948607|-0.1342681811387527|0|1|False|1|1
1309|6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one|COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3|28|383.4000000000002|2.873200000000001|66.46000000000001|7|0|0.3809523809523809|3|5|2|28|4|0.7552624658661525|0.5329507454192836|3.416077743505271|1.249517962579482|1|0|False|1|1
1311|6,7-dimethoxy-3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one|COc1ccc2c(c1OC)C(=O)OC2C1c2ccccc2CCN1C|25|339.39100000000013|3.1445000000000016|48.00000000000001|5|0|0.35|3|4|2|25|4|0.8041974415306395|0.5789542751530027|3.156338303924996|0.98467353096858|1|0|False|1|1
1314|N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide|CC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F|18|259.227|1.8652|46.17|2|1|0.3333333333333333|4|1|1|18|2|0.8967481311555188|0.3132162092097955|2.3958011892189663|-0.4104077653832387|1|0|False|1|1
1319|7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol|OC1Cc2c(cc3ccc4cccc5ccc2c3c45)C(O)C1O|23|304.345|2.895300000000002|60.69|3|3|0.2|0|5|4|23|6|0.4377855727975619|0.4299959387306346|3.5047431176097543|1.174326764456374|1|0|False|1|1
1320|1,2,7-trihydroxyanthracene-9,10-dione|O=C1c2ccc(O)cc2C(=O)c2c1ccc(O)c2O|19|256.213|1.5788000000000002|94.83|5|3|0.0|0|3|2|19|0|0.5306472100963359|0.4978624280808179|2.239752197962387|1.3711395381068945|1|0|True|1|1
1328|1,3-diethyl-8-phenyl-7H-purine-2,6-dione|CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O|21|284.319|1.5930999999999995|72.68|5|1|0.2666666666666666|3|3|3|21|0|0.7935397316288102|0.7562254499361855|2.218504115868937|-1.0351844319696428|1|0|False|1|1
1329|8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione|CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O|22|304.394|2.3639|72.68|5|1|0.6875|5|3|2|22|0|0.9213317739545932|0.7685706541215757|2.5044389899411|-0.8851658836645366|1|0|False|1|1
1330|4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid|CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O|27|392.4370000000002|1.62|127.05|7|2|0.3529411764705882|6|3|3|27|0|0.6138119802742664|0.7045672529753695|2.471289371401431|-1.0154881409747594|1|0|False|1|1
1338|[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium|C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1|30|406.6140000000001|5.3269000000000055|17.07|1|0|0.3703703703703703|12|2|2|30|0|0.3440141292419309|0.2192494042682714|3.286928527640878|0.51972546695158|0|0|True|1|1
1342|1-naphthalen-1-ylpiperazine|c1ccc2c(N3CCNCC3)cccc2c1|16|212.296|2.2494000000000005|15.27|2|1|0.2857142857142857|1|3|2|16|0|0.7796454304801913|0.267758658728774|1.764937898425254|-0.8822020575430876|1|0|False|1|1
1343|1-[4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione|O=c1ccn(C2OC(CO)C3OC32)c(=O)[nH]1|16|226.188|-1.8063|96.85|6|2|0.5555555555555556|2|3|1|16|8|0.5794253598448814|0.3678538781786806|3.749466942890512|1.1630139648533435|1|0|False|1|1
1345|N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide|CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1|25|352.86500000000007|5.425700000000005|33.2|2|0|0.238095238095238|4|3|3|25|2|0.6272101248438204|0.4206080081912398|2.635948592810287|-1.0925901857127045|0|0|False|1|1
1347|5-[2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid|O=C(O)c1cc(C=Cc2cc(O)ccc2O)ccc1O|20|272.256|2.672|97.99|4|4|0.0|3|2|2|20|0|0.5083956580933827|0.4643430409585835|2.259420131055773|0.7058055068726099|1|0|False|1|1
1348|N-(3-chlorophenyl)-4-phenylphthalazin-1-amine|Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1|24|331.80600000000004|5.693800000000003|37.81|3|1|0.0|3|4|4|24|0|0.523423267045759|0.5229750966457044|1.8746141691037768|-1.4216983660695794|0|0|False|1|1
1351|1-(5-bromopyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea|CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1O|26|422.2540000000001|3.9591000000000025|91.32|4|3|0.2777777777777778|5|3|2|26|4|0.6366343260509042|0.7518358295074377|3.391974303690885|-1.1848224886466734|1|0|False|1|1
1352|5-(3-methylpiperazin-1-yl)sulfonylisoquinoline|CC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1|20|291.3760000000001|1.2172|62.3|4|1|0.3571428571428571|2|3|2|20|2|0.9034102652048523|0.6044831501878433|2.809392955379621|-1.2616461284618554|1|0|False|1|1
1353|1-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-3-pyridin-2-ylurea|O=C(Nc1ccccn1)Nc1cccc2c1C1CCCN1C2=O|23|308.34100000000007|3.016300000000001|74.33000000000001|3|2|0.2352941176470588|2|4|2|23|2|0.8952620495802047|0.5606551507812166|2.7197594914247656|-1.1596359950957005|1|0|False|1|1
1354|2-(3-chlorophenyl)-1-(diaminomethylidene)guanidine|NC(N)=NC(N)=Nc1cccc(Cl)c1|14|211.656|0.5596000000000008|102.78|1|3|0.0|1|1|1|14|0|0.4671390671354536|0.1911642582416618|2.543523905530196|-0.9750370756074712|0|0|False|1|1
1357|N-[2-hydroxy-3-(pyridin-2-ylsulfonylamino)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide|CC(C)CC(C(=O)NCC(O)CNS(=O)(=O)c1ccccn1)c1cccc(-c2ccccc2)c1|34|481.61800000000017|3.3339000000000025|108.39|5|3|0.3076923076923077|11|3|3|34|4|0.3893121555853505|0.6319837685721299|3.2208773489579325|-0.7309810903038498|1|0|False|1|1
1359|1-[2-(trifluoromethyl)phenyl]imidazole|FC(F)(F)c1ccccc1-n1ccnc1|15|212.174|2.8911000000000016|17.82|2|0|0.1|1|2|2|15|0|0.7102012679613136|0.233625072234422|2.1702507012215|-2.040976845051873|1|0|False|1|1
1360|1-[6-(2-chloro-4-methoxyphenoxy)hexyl]imidazole|COc1ccc(OCCCCCCn2ccnc2)c(Cl)c1|21|308.809|4.184500000000003|36.28|4|0|0.4375|9|2|2|21|0|0.6518555791866424|0.472513475781825|2.0171271008861407|-1.369663718904205|1|0|False|1|1
1361|N-[1-[[2-hydroxy-3-[(4-phenoxyphenyl)sulfonylamino]propyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide|CC(C)CC(NC(=O)c1ccncc1)C(=O)NCC(O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1|38|540.6420000000003|2.474|146.72|7|4|0.2962962962962963|13|3|3|38|4|0.2604361119070562|0.3619776792450779|3.1115513059163487|-0.9037711843266|0|0|False|1|1
1365|4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonic acid|C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O|26|376.3940000000001|0.5333999999999999|116.19|8|1|0.1875|4|3|3|26|0|0.524534160367146|0.5843304476663735|2.538330368584539|-1.3100610769377732|1|0|False|1|1
1369|8-anilinonaphthalene-1-sulfonic acid|O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12|21|299.35100000000006|3.8301000000000016|66.4|3|2|0.0|3|3|3|21|0|0.7212911131330703|0.6566300909228273|1.8891090050475547|-0.7544538369788807|1|0|False|1|1
1370|1,3-benzodioxol-5-yl(piperidin-1-yl)methanone|O=C(c1ccc2c(c1)OCO2)N1CCCCC1|17|233.2669999999999|2.0414|38.77|3|0|0.4615384615384615|1|3|1|17|0|0.7447298778587695|0.2454485326374218|1.7606262741482492|-0.9538042823534996|1|0|False|1|1
1371|1-benzyl-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxamide|COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)CC2C(=O)NO)cc1|29|419.4590000000001|0.9499|116.25|6|2|0.2631578947368421|6|3|2|29|2|0.5320035557349289|0.7435070098875551|2.828308163380754|-1.0574119921708172|1|0|False|1|1
1372|2-(1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1|23|309.36499999999995|3.633720000000002|51.46|3|1|0.2105263157894736|5|3|3|23|0|0.7826932466290542|0.6738847995093382|1.902565808476792|-0.7255091362511521|1|0|True|1|1
1373|2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1ccnc2c1ncn2C1OC(CO)C(O)C1O|19|266.257|-1.3750000000000009|126.65|8|4|0.4545454545454545|2|3|2|19|8|0.5275658981283201|0.2793960532890429|3.595871852285855|1.168487736052221|1|0|False|1|1
1382|1-hydroxy-2,3-dimethylanthracene-9,10-dione|Cc1cc2c(c(O)c1C)C(=O)c1ccccc1C2=O|19|252.269|2.784440000000001|54.37|3|1|0.125|0|3|2|19|0|0.6689746965872195|0.4443417224279889|2.058636517489015|0.8815347632409053|1|0|True|1|1
1387|1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide|Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21|15|244.297|0.2473999999999998|82.16|5|1|0.125|1|2|2|15|0|0.7801123390936708|0.5511406427225688|2.953387349573146|-1.1525940860986066|1|0|False|1|1
1389|1-methyl-5-[2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione|CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCCC3COc3ccccc3)ccc21|28|400.4560000000001|2.0778|83.99000000000001|5|0|0.3|5|4|2|28|2|0.71778280825318|0.6988269620369435|2.732070303994874|-0.989669094834475|1|0|False|1|1
1391|6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-2-one|Cn1c(N)c2ncn(C3OC(CO)C(O)C3O)c2nc1=O|21|297.271|-2.676299999999999|148.65|10|4|0.5454545454545454|2|3|2|21|8|0.468467235345905|0.2124441499005415|3.9712296183387217|0.9295306983608808|1|0|False|1|1
1396|4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide|NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1|26|446.2480000000001|3.9680000000000017|77.98|4|1|0.0625|3|3|3|26|0|0.6617685942525159|0.8531937044550687|2.210424722399738|-1.5697478632647657|1|0|False|1|1
1400|1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine|Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1|21|281.363|3.1389200000000006|69.62|5|1|0.3125|1|3|3|21|0|0.7436116253858401|0.6609264514227181|2.333102241121825|-1.009836135769019|1|0|False|1|1
1401|1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea|CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1|38|523.6820000000004|5.162900000000004|113.53|8|3|0.5|12|3|3|38|0|0.2789878451156773|0.4525117834629211|2.892045981400612|-0.9832305240472182|0|0|False|1|1
1402|[1-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)ethyl]boronic acid|N#Cc1cccc(CC(NC(=O)C2CCCN2C(=O)C(N)Cc2ccccc2)B(O)O)c1|32|434.3050000000001|0.1585800000000014|139.68|6|4|0.3478260869565217|8|3|2|32|6|0.4366833702133531|0.4701359895290373|3.470252499619269|-0.6683929235641313|1|0|False|1|1
1403|2-(diethylamino)-1-phenothiazin-10-ylpropan-1-one|CCN(CC)C(C)C(=O)N1c2ccccc2Sc2ccccc21|23|326.4650000000001|4.546200000000004|23.550000000000004|3|0|0.3157894736842105|4|3|2|23|2|0.8235305607390645|0.4223138197936706|2.84208166046124|-0.9025986240704478|1|0|False|1|1
1411|1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid|CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C(=O)O)CC21|25|344.4510000000001|4.800500000000004|66.76|3|2|0.5714285714285714|5|3|1|25|4|0.7529857390228512|0.4793611003320368|3.551142204250022|1.973958397963248|1|0|False|1|1
1421|10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione|CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3=O|27|368.4290000000001|4.529400000000004|65.74000000000001|5|0|0.4545454545454545|2|4|2|27|4|0.7288122463769473|0.5896958397114695|3.9641381357326058|2.3084279265743484|1|0|False|1|1
1450|7-[3-hydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid|O=C(O)CCCC=CCC1C(=O)CC(O)C1C=CC(O)CCc1ccccc1|28|386.48800000000017|3.303600000000002|94.83|4|3|0.4782608695652174|11|2|1|28|8|0.4006154959943901|0.3863612345086658|3.729732321844571|1.6245434691856644|1|0|False|1|1
1451|3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol|C#CC1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CCC21C|27|364.52900000000017|5.228400000000006|29.46|2|1|0.68|2|5|1|27|10|0.7283713862390043|0.2787594432105624|3.932138344026024|1.1343837682739215|0|0|False|1|1
1455|1,3-dichloro-2-[[4-[(2-chloro-4-methoxyphenoxy)methyl]phenyl]methoxy]benzene|COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1|27|423.72300000000007|6.813400000000004|27.69|3|0|0.1428571428571428|7|3|3|27|0|0.4174062505753213|0.531570615493676|1.8920372505493093|-0.7851898749005776|0|0|False|1|1
1457|1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol|OC1Cc2c(ccc3cc4ccccc4cc23)C(O)C1O|21|280.323|2.3043|60.69|3|3|0.2222222222222222|0|4|3|21|6|0.5537564198911291|0.4698523447551516|3.327837454578578|1.1950957410998382|1|0|False|1|1
1464|2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole|CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1|34|452.5620000000002|4.923700000000004|73.07000000000001|5|2|0.2592592592592592|5|6|5|34|0|0.3958585026573145|0.7073872350444649|2.42534201549994|-1.0990101861620851|1|1|False|1|1
1465|1-(4-hydroxy-5-methyloxolan-2-yl)pyrimidine-2,4-dione|CC1OC(n2ccc(=O)[nH]c2=O)CC1O|15|212.205|-0.7951000000000001|84.32000000000001|5|2|0.5555555555555556|1|2|1|15|6|0.6382450097106396|0.3731714414986171|3.5990668403799697|0.7977131169609801|1|0|False|1|1
1468|5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol|Nc1ncnc2c1ncn2C1C=CC(O)C1O|17|233.231|-0.7588000000000006|110.08|7|3|0.3|1|3|2|17|6|0.5583975031845766|0.3881071153213996|3.845604454448504|0.8224882176030354|1|0|False|1|1
1469|2-(2-hydroxyheptadec-8-enyl)benzene-1,4-diol|CCCCCCCCC=CCCCCCC(O)Cc1cc(O)ccc1O|26|362.554|6.258500000000009|60.69|3|3|0.6521739130434783|15|1|1|26|2|0.1959929316097056|0.3227661117673011|2.87974150009196|1.4998518821502578|0|0|False|1|1
1470|3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one|CC(C)=CCc1c(O)ccc(C2COc3cc(O)ccc3C2=O)c1O|25|340.37500000000006|3.6710000000000025|86.99|5|3|0.25|3|3|2|25|2|0.7422138057026259|0.6805001509405594|3.3342713639521886|2.210815959553848|1|0|False|1|1
1475|[3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid|O=S(=O)(Nc1cccc(B(O)O)c1)c1cc(S(=O)(=O)c2ccccc2)cs1|27|423.3020000000001|1.0614999999999997|120.77|7|3|0.0|6|3|3|27|0|0.5102515741075734|0.6535933563756833|2.6038219618380207|-1.412735890760741|1|0|False|1|1
1478|4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid|CC[n+]1c(C)c(C(=O)OC(C)C)c(-c2ccccc2Cl)c(C(=O)O)c1C(=O)O|28|406.8420000000002|3.584420000000001|104.78000000000002|4|2|0.3|6|2|2|28|0|0.5607582788241914|0.8089405806565507|2.881996733851853|-0.3793964776943607|1|0|False|1|1
1480|2-(2,4,5-trichlorophenoxy)acetic acid|O=C(O)COc1cc(Cl)c(Cl)cc1Cl|14|255.484|3.1102000000000007|46.53|2|1|0.125|3|1|1|14|0|0.8442550207983773|0.3003569667628127|1.831146282157836|-1.0773433130017642|1|0|False|1|1
1483|2,4,6-tribromophenol|Oc1c(Br)cc(Br)cc1Br|10|330.801|3.6797|20.23|1|1|0.0|0|1|1|10|0|0.7691055417735758|0.1841350631396321|2.20646522466368|0.2496451312037899|1|0|False|1|1
1484|6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine|Nc1nc(N)c2c(n1)NCC(c1ccccc1)N2|18|242.28600000000003|1.2196999999999996|101.88|6|4|0.1666666666666666|1|3|2|18|2|0.5994236033300422|0.3644474871874268|3.2592468992781374|0.1423407137379778|0|0|False|1|1
1486|2-(2,4-dichlorophenoxy)acetic acid|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
1489|4-(2,4-dichlorophenoxy)butanoic acid|O=C(O)CCCOc1ccc(Cl)cc1Cl|15|249.093|3.237000000000002|46.53|2|1|0.3|5|1|1|15|0|0.8145307694678334|0.3226837475839822|1.6383244884099213|-0.90486884503298|1|0|False|1|1
1492|4-methoxy-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide|COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1|23|338.34100000000007|2.4128|107.77|6|1|0.1428571428571428|6|2|2|23|0|0.6399222628034062|0.7204347559129376|1.804618893852954|-1.688500348351587|1|0|False|1|1
1496|1-[4-[5-[4-[amino-(cyclobutylamino)methyl]phenyl]furan-2-yl]phenyl]-N'-cyclobutylmethanediamine|NC(NC1CCC1)c1ccc(-c2ccc(-c3ccc(C(N)NC4CCC4)cc3)o2)cc1|31|416.5690000000002|4.812400000000003|89.24|5|4|0.3846153846153846|8|5|3|31|4|0.3957191918682912|0.6487973880225889|3.4627663224968668|-0.0580203631052258|0|1|False|1|1
1497|1-[4-[5-[4-[amino-(cyclohexylamino)methyl]phenyl]furan-2-yl]phenyl]-N'-cyclohexylmethanediamine|NC(NC1CCCCC1)c1ccc(-c2ccc(-c3ccc(C(N)NC4CCCCC4)cc3)o2)cc1|35|472.6770000000003|6.372800000000006|89.24|5|4|0.4666666666666667|8|5|3|35|4|0.285975624875268|0.6593322373320739|3.4182993765644687|-0.0769012436174971|0|1|False|1|1
1498|5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-methyl-1,2-oxazole|Cc1cc(CCCOc2c(C)cc(-c3nnn(C)n3)cc2C)on1|24|327.3880000000001|2.801960000000001|78.86|7|0|0.4117647058823529|6|3|3|24|0|0.6478030849068693|0.6115601463772986|2.641611537021692|-1.5597645582414748|1|0|False|1|1
1499|4-[[3-[(4-carbamimidoylphenyl)methyl]-2-oxocycloheptyl]methyl]benzenecarboximidamide|N=C(N)c1ccc(CC2CCCCC(Cc3ccc(C(=N)N)cc3)C2=O)cc1|28|376.504|3.415440000000002|116.81|3|4|0.3478260869565217|6|3|2|28|4|0.3514195905938777|0.466485816153732|3.1521855623952435|0.2829676002688571|0|0|False|1|1
1500|N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-6-methyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-8-carboxamide|CC1=CC(C(=O)NC2CCC(c3cnc(N)[nH]3)CC2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1|41|553.6670000000001|3.2925000000000013|132.73000000000002|8|3|0.3548387096774194|7|6|4|41|2|0.3022488424852385|0.5081884547922371|3.7487788669107216|-0.1042059052772803|0|0|False|1|1
1501|N-[(4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-6-methyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-8-carboxamide|CC1=CC(C(=O)NCC2CCC(C(=N)N)CC2)n2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n2C1|39|528.6570000000002|3.003170000000001|127.9|7|3|0.4|8|5|3|39|2|0.23588484127209|0.6465699646465687|3.6186747263426007|-0.1280274774755538|0|0|False|1|1
1502|[amino-[2-(2-hydroxy-5-methoxyphenyl)-3H-benzimidazol-5-yl]methylidene]azanium|COc1ccc(O)c(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1|21|283.3109999999999|0.4084999999999998|109.75|3|4|0.0666666666666666|3|3|3|21|0|0.4119547196842146|0.4167017697647752|2.7527121993109187|-0.5073384310937333|0|0|False|1|1
1503|2-(2-hydroxy-5-methoxyphenyl)-3H-benzimidazole-5-carboximidamide|COc1ccc(O)c(-c2nc3ccc(C(=N)N)cc3[nH]2)c1|21|282.30299999999994|2.2281699999999995|108.01|4|4|0.0666666666666666|3|3|3|21|0|0.4360612159885245|0.503093502031814|2.265419109350031|-0.4333376423138761|1|0|False|1|1
1504|2-(2-hydroxy-3-phenylphenyl)-3H-benzimidazole-5-carboximidamide|N=C(N)c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1|25|328.37500000000006|3.8865700000000016|98.78|3|4|0.0|3|4|4|25|0|0.3390331185732582|0.4158282330864494|2.236532005407412|-0.3971563430773839|1|0|False|1|1
1505|[amino-[2-(2-hydroxyphenyl)-3H-benzimidazol-5-yl]methylidene]azanium|NC(=[NH2+])c1ccc2nc(-c3ccccc3O)[nH]c2c1|19|253.28500000000005|0.3999000000000003|100.52|2|4|0.0|2|3|3|19|0|0.3925910707445275|0.3105703376077598|2.7550976614732363|-0.6214390786083474|0|0|False|1|1
1506|2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide|N=C(N)c1ccc2nc(-c3ccccc3O)[nH]c2c1|19|252.277|2.21957|98.78|3|4|0.0|2|3|3|19|0|0.4154076630145001|0.3955174425328019|2.222684840960415|-0.539648733114821|1|0|False|1|1
1507|[amino-[2-(2-hydroxyphenyl)-1H-indol-5-yl]methylidene]azanium|NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)cc2c1|19|252.297|1.0049000000000003|87.63000000000001|1|4|0.0|2|3|3|19|0|0.4048990358049086|0.2678959706316051|2.7499797127552874|-0.2449628311654788|0|0|False|1|1
1508|2-(2-hydroxyphenyl)-1H-indole-5-carboximidamide|N=C(N)c1ccc2[nH]c(-c3ccccc3O)cc2c1|19|251.289|2.8245700000000005|85.89|2|4|0.0|2|3|3|19|0|0.4167447722254741|0.3308470432232905|2.2175668922424663|-0.1631724856719526|1|0|False|1|1
1509|[amino-[2-(2-oxo-1H-pyridin-3-yl)-3H-benzimidazol-5-yl]methylidene]azanium|NC(=[NH2+])c1ccc2nc(-c3ccc[nH]c3=O)[nH]c2c1|19|254.273|-0.6174|113.14999999999998|2|4|0.0|2|3|3|19|0|0.3608836278221016|0.2957939766473769|3.024815610191185|-0.8955194679066159|0|0|False|1|1
1510|2-(2-oxo-1H-pyridin-3-yl)-3H-benzimidazole-5-carboximidamide|N=C(N)c1ccc2nc(-c3ccc[nH]c3=O)[nH]c2c1|19|253.265|1.2022700000000002|111.41|3|4|0.0|2|3|3|19|0|0.4064002322071716|0.3787538391435924|2.492402789678362|-0.8137291224130894|1|0|False|1|1
1511|2-(3-methoxyphenyl)-1H-benzimidazole-4-carboxamide|COc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1|20|267.288|2.3374|81.0|3|2|0.0666666666666666|3|3|3|20|0|0.7638242097605105|0.632205828183102|1.9821093176586453|-0.789199943898025|1|0|False|1|1
1512|[amino-[2-(3-hydroxypyridin-2-yl)-3H-benzimidazol-5-yl]methylidene]azanium|NC(=[NH2+])c1ccc2nc(-c3ncccc3O)[nH]c2c1|19|254.273|-0.2050999999999995|113.41|3|4|0.0|2|3|3|19|0|0.3742009678370626|0.365530663883193|3.001436123011697|-0.7369623176429789|0|0|False|1|1
1513|2-(3-hydroxypyridin-2-yl)-3H-benzimidazole-5-carboximidamide|N=C(N)c1ccc2nc(-c3ncccc3O)[nH]c2c1|19|253.265|1.61457|111.67000000000002|4|4|0.0|2|3|3|19|0|0.410317453264054|0.4432436062959988|2.469023302498876|-0.6551719721494527|1|0|False|1|1
1514|2-(3-methoxyphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide|COc1cccc(N2C=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1|23|372.44900000000007|1.5837|106.76999999999998|6|1|0.0769230769230769|3|3|2|23|0|0.8802429961702483|0.6746910274593837|3.137902410336471|-1.171699676516796|1|0|False|1|1
1515|2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol|Nc1ccc(C2NC(CO)C(O)C2O)cc1|16|224.26000000000005|-1.0042|98.74|5|5|0.4545454545454545|2|2|1|16|8|0.4148208024819856|0.2095732627141504|3.6315097400933087|1.497860474889137|0|0|False|1|1
1516|2-(4-bromoanilino)propanedioic acid|O=C(O)C(Nc1ccc(Br)cc1)C(=O)O|15|274.07|1.3987999999999998|86.63000000000001|3|3|0.1111111111111111|4|1|1|15|0|0.722276513778189|0.38338041298262|2.1864142726500706|-0.4748384547636666|1|0|False|1|1
1517|2-[4-[3-[2-(2-chloro-6-fluorophenyl)ethyl-[(2,3-dichlorophenyl)carbamoyl]amino]propyl]phenoxy]-2-methylpropanoic acid|CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O|38|581.8990000000002|7.7373000000000065|78.87|3|2|0.2857142857142857|11|3|3|38|0|0.2427804390343622|0.5735129896389825|2.6004115712824287|-1.262180264352174|0|0|False|1|1
1518|trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium|C[N+](C)(C)CCC(=O)c1cccc2ccccc12|18|242.342|3.118800000000002|17.07|1|0|0.3125|4|2|2|18|0|0.5944674095279919|0.2440875686659771|2.1543794259919142|-0.0681462615062833|1|0|False|1|1
1519|2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-(1-hydroxy-3-phenylpropan-2-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide|CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)NC1C(=O)NC(CO)Cc1ccccc1|41|574.7470000000003|2.559800000000002|119.56000000000002|6|5|0.34375|12|4|3|41|8|0.2269470711262107|0.3237913981402053|3.789199743425229|-0.2186491204936853|0|0|False|1|1
1521|2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid|O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCSC2|18|287.318|1.2587|103.7|5|3|0.3|2|2|1|18|0|0.7074071004169725|0.3990578325134821|2.730548236039011|-1.3241368538922562|1|0|False|1|1
1522|2-(purino[9,8-a]pyridin-4-ylamino)ethanol|OCCNc1ncnc2c1nc1ccccn12|17|229.243|0.6816999999999998|75.34|6|2|0.1818181818181818|3|3|3|17|0|0.6904624112116128|0.662890134655671|2.5325299664559413|-1.653005826482494|1|0|False|1|1
1523|2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methylbutanedioic acid|Cc1ncc(COP(=O)(O)O)c(CNC(C)(CC(=O)O)C(=O)O)c1O|25|378.27400000000017|0.1125199999999996|186.51|7|6|0.4615384615384615|9|1|1|25|2|0.3201807840456684|0.1404457633024149|3.582070283427363|0.6143910550099121|0|0|False|1|1
1524|2-[2-(4-bromophenyl)sulfonylethyl]-N-[(4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide|N=C(N)C1CCC(CNC(=O)C2C=CCn3c(=O)n(CCS(=O)(=O)c4ccc(Br)cc4)c(=O)n32)CC1|36|581.493|1.01737|162.04|9|3|0.4782608695652174|8|4|2|36|2|0.2396032256129571|0.3882242413964792|3.6664314111518914|-0.6961409859056167|0|0|False|1|1
1525|4-[[2-(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide|CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(N)c1=O)C(=O)C(F)(F)C(=O)NCCN1CCOCC1|37|540.5930000000002|0.3476000000000012|148.64999999999998|10|3|0.5217391304347826|11|3|2|37|2|0.3459067424596078|0.2816385833258572|3.4629724137291014|-1.6132990287028266|0|0|False|1|1
1526|2-[2-(4-aminophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide|CC(C)C(NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F|33|489.47600000000017|1.1361999999999994|153.24999999999997|8|3|0.3684210526315789|8|2|2|33|2|0.4700333912359729|0.469231197401091|3.196237485017745|-1.1787151310899575|1|0|False|1|1
1530|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine|Cn1c(N)nc2ncc(-c3ccccc3)cc21|17|224.267|2.2175|56.73|4|1|0.0769230769230769|1|3|3|17|0|0.6891226462962029|0.5760163898124087|2.2489852631592377|-0.7212017175476824|1|0|False|1|1
1535|5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-amine|Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1|18|285.306|1.4663000000000002|116.19|7|1|0.0|3|2|2|18|0|0.6737713317178521|0.5373415800931924|2.424627356918132|-1.8518731568532607|1|0|False|1|1
1536|2-amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile|Cc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1|20|286.356|2.5901200000000006|83.94999999999999|4|1|0.1333333333333333|2|2|2|20|0|0.8599106798567011|0.6236874766753573|2.3944696415452835|-1.2908827044014504|1|0|False|1|1
1538|2-amino-N-methyl-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]benzenesulfonamide|CN(CC1(C)OCCO1)S(=O)(=O)c1ccccc1N|19|286.35300000000007|0.6523|81.86|5|1|0.5|4|2|1|19|0|0.8219411096291886|0.5041941883926727|2.7535137364239244|-1.0049664162618424|1|0|False|1|1
1540|6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine|c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1|24|323.4|4.055600000000003|75.72|5|2|0.3888888888888889|5|4|3|24|0|0.7404207102639435|0.8839664097722862|2.397552034759249|-0.9898030144463084|1|0|False|1|1
1542|2-benzyl-3-iodopropanoic acid|O=C(O)C(CI)Cc1ccccc1|13|290.1|2.3649000000000004|37.3|1|1|0.3|4|1|1|13|2|0.682522346155687|0.2576180725169404|2.5182812824666456|0.1285244597612692|1|0|False|1|1
1543|6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid|Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O|27|357.3840000000001|5.714520000000005|50.19|2|1|0.0434782608695652|3|4|4|27|0|0.5104586860340635|0.4703157500882154|1.9494376501497097|-0.7914113012904297|0|0|False|1|1
1546|5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol|Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1|19|285.69100000000003|-0.2974000000000004|119.31000000000002|8|3|0.5|2|3|2|19|6|0.6481668237451135|0.3813779140915048|3.622779613665122|0.7589084087510317|1|0|False|1|1
1547|2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol|OCC1OC(n2cnc3c(NC4CCCC4)nc(Cl)nc32)C(O)C1O|25|369.809|0.4456999999999996|125.55|9|4|0.6666666666666666|4|4|2|25|8|0.5721213037629663|0.3235784901880548|3.667677959406797|0.459261879230056|1|0|False|1|1
1550|2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide|CC(O)C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1|19|272.226|2.16448|73.11999999999999|3|2|0.3333333333333333|3|1|1|19|4|0.8851660769184642|0.4084866015031472|3.0286088346748183|-1.1567971101401735|1|0|False|1|1
1561|2-heptyl-1-hydroxyquinolin-4-one|CCCCCCCc1cc(=O)c2ccccc2n1O|19|259.349|3.751700000000002|42.23|3|1|0.4375|6|2|2|19|0|0.6338030951314162|0.557345060073272|2.2296797127552868|0.3819805591803895|1|0|False|1|1
1564|3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid|NCC(O)(CS(=O)(=O)O)c1ccc(Cl)cc1|16|265.718|0.3741000000000005|100.62|4|3|0.3333333333333333|4|1|1|16|2|0.6832742537091199|0.42214814125737|2.9311548429709866|-0.4252536198574062|1|0|False|1|1
1573|2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12|22|302.41400000000004|3.6178000000000026|49.69|3|2|0.6842105263157895|1|4|1|22|10|0.832809135520442|0.3454029817125554|3.6435369991571607|2.155094243234655|1|0|False|1|1
1577|5-bromo-2-methyl-9H-pyrido[3,4-b]indol-2-ium-6-ol|C[n+]1ccc2c(c1)[nH]c1ccc(O)c(Br)c12|16|278.129|2.613700000000001|39.9|1|2|0.0833333333333333|0|3|3|16|0|0.6095934047316437|0.319698294489306|3.045037706117564|1.4646954949205189|1|0|False|1|1
1578|7-bromo-2-methyl-9H-pyrido[3,4-b]indol-2-ium-6-ol|C[n+]1ccc2c(c1)[nH]c1cc(Br)c(O)cc12|16|278.129|2.6137|39.9|1|2|0.0833333333333333|0|3|3|16|0|0.6095934047316437|0.319698294489306|2.9868192445791006|1.287209436452269|1|0|False|1|1
1583|4-(diphenylcarbamoyloxy)-3-nitrobenzoic acid|O=C(O)c1ccc(OC(=O)N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1|28|378.3400000000001|4.630100000000003|109.98000000000002|5|1|0.0|5|3|3|28|0|0.5118617473661587|0.8762390891579724|2.1283662593656807|-0.934582967791557|1|0|False|1|1
1584|3-(2-phenylethyl)-2H-phthalazine-1,4-dione|O=c1[nH]n(CCc2ccccc2)c(=O)c2ccccc12|20|266.3|1.9325|54.86|3|1|0.125|3|3|3|20|0|0.7872321351835349|0.5947552476119946|1.918432506266772|-0.8569168946528599|1|0|False|1|1
1585|2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1nc(Nc2ccccc2)nc2c1ncn2C1OC(CO)C(O)C1O|26|358.35800000000006|-0.2364000000000004|151.57|10|5|0.3125|4|4|3|26|8|0.4254088653191851|0.2180696603006763|3.444654485072368|0.3368511439653308|0|0|False|1|1
1598|2-diphenylboranyloxyethanamine|NCCOB(c1ccccc1)c1ccccc1|17|225.1|0.7675999999999994|35.25|2|1|0.1428571428571428|5|2|2|17|0|0.7624888329572727|0.3989133332134586|2.507493351071325|0.0219419779809647|1|0|False|1|1
1599|4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol|CN(C)c1ncnc2c1ncn2C1OC(CO)C(N)C1O|21|294.315|-1.5297999999999985|122.55|9|3|0.5833333333333334|3|3|2|21|8|0.6229174346076342|0.3553296893563182|3.892502883730317|0.5775648178855525|1|0|False|1|1
1604|2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide|COc1cccc(N2CCc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1|23|374.465|1.1555000000000002|106.76999999999998|6|1|0.2307692307692307|3|3|2|23|0|0.867348095171051|0.670014596766502|2.9573331795672395|-1.4571522207882308|1|0|False|1|1
1609|3,4-dichloroisochromen-1-one|O=c1oc(Cl)c(Cl)c2ccccc12|13|215.03500000000005|3.099800000000001|30.21|2|0|0.0|0|2|2|13|0|0.6752567044036347|0.2527106900026158|2.380993596162672|-0.1715986126599154|1|0|False|1|1
1611|4-hydroxy-1,1-dioxo-2-(thiophen-2-ylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide|NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(Cc1cccs1)CC2O|22|380.4940000000001|0.6949000000000005|117.77|7|2|0.2727272727272727|3|3|2|22|2|0.8123793542685731|0.585022636963937|3.644654120413808|-1.3311099143287048|1|0|False|1|1
1612|4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide|COc1ccc(N2CC(O)c3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1|24|390.4640000000001|0.6463999999999999|126.99999999999996|7|2|0.2307692307692307|3|3|2|24|2|0.7919781194976808|0.5754064343517623|3.367164277276242|-0.8264425872257206|1|0|False|1|1
1613|2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid|O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12|29|419.3840000000001|3.700400000000002|85.07999999999998|6|1|0.1578947368421052|4|4|4|29|0|0.5452992644260987|0.7595243675213469|2.4974751779314825|-1.8961279263935795|1|0|False|1|1
1622|3-(1H-indol-3-yl)-2-[[4-(4-phenylpiperidin-1-yl)phenyl]sulfonylamino]propanoic acid|O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1|36|503.6240000000004|4.526100000000004|102.5|4|3|0.25|8|5|4|36|2|0.3279922335071358|0.7135709339799816|2.727580594583843|-0.8328882634703787|0|1|False|1|1
1623|3-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol|Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1|38|591.6150000000004|7.697600000000007|35.940000000000005|5|1|0.375|9|6|4|38|0|0.216521668671249|0.5974344328579216|2.616651626227484|-0.7499519664108556|0|1|False|1|1
1627|3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)-2-phenylindole-4,7-dione|CC1CN1C1=CC(=O)c2c(c(CO)c(-c3ccccc3)n2C)C1=O|24|322.36400000000003|2.1514|62.31|5|1|0.2631578947368421|3|4|2|24|4|0.8797322464029559|0.7110791863462473|3.5272985972382216|0.4961548966015917|1|0|True|1|1
1628|3-(oxaloamino)naphthalene-2-carboxylic acid|O=C(O)C(=O)Nc1cc2ccccc2cc1C(=O)O|19|259.217|1.5610999999999997|103.7|3|3|0.0|2|2|2|19|0|0.7098536237741437|0.4568864081468855|1.8921338547671205|-0.5580505863575421|1|0|False|1|1
1629|3-(phosphonomethyl)pyridine-2-carboxylic acid|O=C(O)c1ncccc1CP(=O)(O)O|14|217.117|0.4574999999999998|107.72|3|3|0.1428571428571428|3|1|1|14|0|0.6343852383262251|0.3235054057604687|2.551135055546608|-0.3979366615220999|1|0|False|1|1
1631|N-[2-(4-benzoylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-carbamimidoylbenzamide|N=C(N)c1cccc(C(=O)NC(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1|35|468.5570000000002|3.563270000000002|116.35|4|3|0.2142857142857142|7|4|3|35|2|0.2792183411870644|0.8040861376354144|2.690408056785609|-0.9051458819301884|1|0|False|1|1
1634|3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophen-6-ol|Oc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)nc3)sc2c1|39|543.7330000000003|6.208900000000007|58.06000000000001|7|1|0.40625|11|6|4|39|0|0.242803959893592|0.5086984414967713|2.688187463008015|-0.798889975923513|0|1|False|1|1
1635|1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine|c1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1|38|526.7460000000003|7.108300000000008|24.940000000000005|5|0|0.3939393939393939|11|6|4|38|0|0.2079526394906277|0.4164565299296821|2.397696695631762|-0.782765371034816|0|1|False|1|1
1636|2-[3-(methylsulfamoylamino)-2-oxo-6-phenylpyridin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide|CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O|33|488.4880000000002|1.6635999999999995|126.37|6|3|0.35|9|2|2|33|2|0.4950516047717394|0.5836554400497259|3.167883976457338|-1.1109126832479972|1|0|False|1|1
1641|[3-amino-2-(4-chlorophenyl)propyl]phosphonic acid|NCC(CP(=O)(O)O)c1ccc(Cl)cc1|15|249.634|1.56|83.55000000000001|2|3|0.3333333333333333|4|1|1|15|2|0.7073474206042069|0.3066395941387319|2.949738882030968|-0.1023345365240999|1|0|False|1|1
1643|3-amino-N-ethyl-4-phenoxy-N-phenylbenzenesulfonamide|CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccccc2)c(N)c1|26|368.458|4.276300000000003|72.63|4|1|0.1|6|3|3|26|0|0.6593760935202367|0.8849092723042099|1.9654084915426644|-1.4050136221371998|1|0|False|1|1
1644|4-amino-N-[7-[[2-(2,6-dimethylphenoxy)acetyl]amino]-6-hydroxy-2-methyl-8-phenyloctan-4-yl]benzamide|Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(CC(C)C)NC(=O)c1ccc(N)cc1|39|531.6970000000003|4.587640000000003|113.68|5|4|0.375|13|3|3|39|6|0.241079852983206|0.4818203297925404|3.3668429100812007|-0.2174299663511538|0|0|False|1|1
1649|3-bromo-7-nitro-2H-indazole|O=[N+]([O-])c1cccc2c(Br)[nH]nc12|13|242.032|2.2336|71.82|3|1|0.0|1|2|2|13|0|0.6150942758340648|0.4748158251643455|2.627597442316519|-1.1801115880284463|1|0|False|1|1
1651|2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1nccc2c1ncn2C1OC(CO)C(O)C1O|19|266.257|-1.3750000000000009|126.65|8|4|0.4545454545454545|2|3|2|19|8|0.5275658981283201|0.2793960532890429|3.656019022097176|1.2390070639558106|1|0|False|1|1
1652|4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-2-one|Nc1ccn(C2OC(CO)C(O)C2O)c(=O)c1|17|242.231|-1.9580000000000004|117.94|7|4|0.5|2|2|1|17|8|0.478132928898516|0.2233492296013499|3.6645160192824|1.364177620246135|1|0|False|1|1
1667|5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methylindole-4,7-dione|Cn1c(CCCO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O|21|290.3190000000001|0.0207999999999999|82.53999999999999|6|2|0.4666666666666667|5|3|1|21|0|0.74716137771494|0.4842086411265599|3.063021758083991|0.5901557633417239|1|0|True|1|1
1670|2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid|COc1cc(CC(N)C(=O)O)ccc1O|15|211.217|0.3551999999999998|92.78|4|3|0.3|4|1|1|15|2|0.6680555259056564|0.4040623890950659|2.2809592666463523|1.0173546521946666|1|0|False|1|1
1675|1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione|Cc1cn(C2CC(O)C(CO)O2)c(=O)n(C)c1=O|18|256.258|-1.503879999999999|93.69|7|2|0.6363636363636364|2|2|1|18|6|0.6711301402072689|0.3406544700032995|3.511937913984479|0.8810241215972335|1|0|False|1|1
1680|3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol|COc1cc2c(cc1CC=C(C)C)C1Oc3cc(O)ccc3C1CO2|25|338.4030000000001|4.519200000000004|47.92|4|1|0.3333333333333333|3|4|2|25|4|0.8360963832198042|0.6681610661856824|3.5325851078253176|2.4078857537250413|1|0|False|1|1
1684|3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole|Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1|27|381.354|4.680260000000004|74.18|6|0|0.3888888888888889|6|3|3|27|0|0.5773593757304345|0.7277938786345439|2.709584423376484|-1.2552982003247184|1|0|False|1|1
1685|2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol|Nc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1|19|271.269|-1.5525|125.40000000000002|7|5|0.5|3|2|1|19|10|0.4211993891013024|0.1846381512473191|3.360874343464001|1.7615021698491158|0|0|True|1|1
1686|2-(4-bromophenyl)chromen-4-one|O=c1cc(-c2ccc(Br)cc2)oc2ccccc12|18|301.139|4.222500000000002|30.21|2|0|0.0|1|3|3|18|0|0.6732964745138319|0.3191332559065167|1.80471483427594|0.0908081976577167|1|0|False|1|1
1687|3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane|CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2|24|341.88200000000006|5.071200000000005|12.47|2|0|0.4285714285714285|4|4|2|24|6|0.7692791574014997|0.304783292869295|3.782507716099917|-0.0979976300825374|0|0|False|1|1
1688|7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21|21|319.1910000000001|3.8072000000000026|32.67|2|0|0.125|1|3|2|21|0|0.7866136474465635|0.3012134613133043|2.1875661758428606|-0.5234295569396095|1|0|False|1|1
1689|5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one|COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1O|28|384.3840000000001|2.615300000000001|83.45000000000002|7|1|0.3809523809523809|3|5|2|28|6|0.8146621601169164|0.6382503219161406|3.617194840347535|1.6595263788823036|1|0|False|1|1
1694|4,5,6,7-tetrabromo-2H-benzotriazole|Brc1c(Br)c(Br)c2n[nH]nc2c1Br|13|434.71100000000007|4.0079|41.57|2|1|0.0|0|2|2|13|0|0.5027847231791066|0.4008363141470828|3.333579969789046|-0.3172692494056846|1|0|False|1|1
1697|5,6-dianilinoisoindole-1,3-dione|O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21|25|329.35900000000004|4.057400000000001|70.23|4|3|0.0|4|4|3|25|0|0.6314431119263917|0.7555520349810959|2.127006768315736|-0.402766424519072|1|0|False|1|1
1700|N-[(2,3-difluorophenyl)methyl]-4-sulfamoylbenzamide|NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1|22|326.324|1.5422|89.26|3|2|0.0714285714285714|4|2|2|22|0|0.8929851386395069|0.6323484490654264|1.8467725879559893|-2.005174681937132|1|0|False|1|1
1702|4-(2-aminophenyl)sulfanylbutylphosphonic acid|Nc1ccccc1SCCCCP(=O)(O)O|16|261.2829999999999|2.3188000000000013|83.55000000000001|3|3|0.4|6|1|1|16|0|0.3166071882536377|0.3983142060575058|2.4877645592644164|-0.5252364843268875|1|0|False|1|1
1703|4-(5-fluoro-2-hydroxyphenyl)sulfanylbut-1-enylphosphonic acid|O=P(O)(O)C=CCCSc1cc(F)ccc1O|17|278.241|2.7049000000000007|77.76|3|3|0.2|5|1|1|17|0|0.4382954301991418|0.40520564468704|3.003316414616477|0.0951959479132353|1|0|False|1|1
1704|4-(2-hydroxyphenyl)sulfinylbutylphosphonic acid|O=S(CCCCP(=O)(O)O)c1ccccc1O|17|278.266|1.4577|94.83|3|3|0.4|6|1|1|17|2|0.540622552359285|0.3943313242465266|3.349264970485668|0.4129266845876471|1|0|False|1|1
1705|4-(2-hydroxyphenyl)sulfanylbut-1-enylphosphonic acid|O=P(O)(O)C=CCCSc1ccccc1O|16|260.251|2.5658000000000007|77.76|3|3|0.2|5|1|1|16|0|0.4306145455636539|0.3967880614232686|2.892478195628053|0.4633627525651874|1|0|False|1|1
1707|4-[(5-bromo-2-oxoindol-3-yl)diazenyl]benzenesulfonamide|NS(=O)(=O)c1ccc(N=NC2=c3cc(Br)ccc3=NC2=O)cc1|23|393.222|1.1484000000000003|114.31|5|1|0.0|3|3|2|23|0|0.7891838012640836|0.7142774717334264|2.8904090037430645|-1.101479517753848|1|0|True|1|1
1708|4-acetamido-3-(2-ethylbutanoylamino)benzoic acid|CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(C)=O|21|292.3350000000001|2.7179|95.5|3|3|0.4|6|1|1|21|0|0.7508225490055701|0.4074611868981678|2.016307356695906|-0.9672223535196048|1|0|False|1|1
1709|5-(4-benzylphenyl)sulfanyl-4-(7-phenylheptanoylamino)pentanoic acid|O=C(O)CCC(CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1|36|503.7080000000004|6.912300000000007|66.4|3|2|0.3548387096774194|16|3|3|36|2|0.1645814920605162|0.592979236941691|2.702213147415629|-0.1047404959201972|0|0|False|1|1
1711|4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalene-2-carbonyl)amino]benzoic acid|CC1(C)CCC(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21|34|450.5380000000002|6.388600000000006|79.29|3|2|0.2068965517241379|4|5|4|34|2|0.3776063988354681|0.6934422000929139|2.892064337807085|-0.2226576573923617|0|1|False|1|1
1712|4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide|O=C1N=c2ccc3ncsc3c2=C1CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1|31|449.51700000000005|1.9147|113.41|7|2|0.0476190476190476|6|5|4|31|0|0.4649643861814146|0.669618611562323|2.921411395910092|-1.40923335100729|1|0|False|1|1
1713|N-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-amine|COc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1|23|309.3250000000001|2.9792000000000014|65.50000000000001|6|1|0.1764705882352941|4|4|3|23|0|0.799035482800624|0.7726403446242471|2.076367148539445|-0.7882425643299606|1|0|False|1|1
1714|6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine|COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC|23|327.4090000000001|4.112500000000003|56.27000000000001|6|1|0.1764705882352941|5|3|3|23|0|0.7117069287150972|0.7897336240114275|2.0980817310157924|-1.2129726221505397|1|0|False|1|1
1715|3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one|COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2|30|424.6100000000002|4.474300000000004|32.78|4|0|0.48|6|4|2|30|0|0.6847786927111609|0.5921613018771836|2.35846319357735|-1.1761087307805|1|1|False|1|1
1716|2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid|O=C(O)CCC(NC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1)C(=O)O|29|428.41900000000027|-0.0278999999999987|178.37999999999997|6|4|0.4117647058823529|9|2|1|29|4|0.4201575872503487|0.2602602646891667|2.828903226872709|-0.8156261926597931|0|0|False|1|1
1720|6-aminobenzo[de]isoquinoline-1,3-dione|Nc1ccc2c3c(cccc13)C(=O)NC2=O|16|212.208|1.3056|72.19|3|2|0.0|0|3|2|16|0|0.5104357484058324|0.4404724859914959|2.19276078304064|-0.1602924106684562|1|0|False|1|1
1723|1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoroethane-1,1-diol|Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(O)(O)C(F)(F)F)c1|29|426.435|4.397620000000004|79.37|5|3|0.25|5|3|3|29|0|0.416434965644268|0.8695498860660229|2.936808251608859|-1.148765576274297|1|0|False|1|1
1724|3-amino-N-[7-[[2-(2,6-dimethylphenoxy)acetyl]amino]-6-hydroxy-2-methyl-8-phenyloctan-4-yl]benzamide|Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(CC(C)C)NC(=O)c1cccc(N)c1|39|531.6970000000002|4.587640000000003|113.68|5|4|0.375|13|3|3|39|6|0.241079852983206|0.4818203297925404|3.395599720243517|-0.2962882615377435|0|0|False|1|1
1743|13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol|CC12CCC3c4ccc(O)c(O)c4CCC3C1CCC2O|21|288.387|3.314800000000003|60.69|3|3|0.6666666666666666|0|4|1|21|10|0.641820461382439|0.3080960793685895|3.767708585109391|2.302857679304243|1|0|True|1|1
1744|N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide|CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1|29|391.5550000000001|6.862300000000007|49.33|2|2|0.3461538461538461|6|2|1|29|0|0.3159480624120033|0.3829425207060386|2.952350690751995|1.397314015609831|0|0|False|1|1
1746|[amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium|NC(=[NH2+])c1cc2c(I)cccc2s1|13|303.148|0.9702999999999998|51.61|1|2|0.0|1|2|2|13|0|0.4602979414028167|0.3239308444552553|3.34953590385498|-1.5809060137263384|1|0|False|1|1
1747|4-iodo-1-benzothiophene-2-carboximidamide|N=C(N)c1cc2c(I)cccc2s1|13|302.14000000000004|2.789970000000001|49.870000000000005|2|2|0.0|1|2|2|13|0|0.4748762235141446|0.3961529568629005|2.6342128269319023|-1.3036745197804152|1|0|False|1|1
1752|4-nonylphenol|CCCCCCCCCc1ccc(O)cc1|16|220.356|4.685300000000005|20.23|1|1|0.6|8|1|1|16|0|0.6302981060564836|0.209211222348528|1.571512020498833|0.5009169195522938|1|0|False|1|1
1758|N-(4-aminobutyl)-4-sulfamoylbenzamide|NCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1|18|271.342|-0.1972999999999988|115.28|4|3|0.3636363636363636|6|1|1|18|0|0.6213890980319546|0.4198446830894084|1.7565136991473302|-1.21586364938475|1|0|False|1|1
1759|4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide|NS(=O)(=O)c1ccc(C(=O)NCCCCNCS)cc1|20|317.436|0.3208999999999998|101.29|5|4|0.4166666666666667|8|1|1|20|0|0.3150031561701088|0.3577413846452|2.1953904807061217|-1.30341910510395|1|0|False|1|1
1761|5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide|Nc1ncnc2c1ncn2C1OC(C(=O)NC2CC2)C(O)C1O|23|320.309|-1.6936999999999995|148.41|9|4|0.5384615384615384|3|4|2|23|8|0.523078825442826|0.2640452302898819|3.648059298208322|0.4047096473937261|1|0|False|1|1
1763|2-(2-aminoethylsulfanylmethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol|NCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O|22|326.38200000000006|-1.280399999999999|145.33|10|4|0.5833333333333334|5|3|2|22|8|0.4933511163615842|0.2616205926864906|3.869130211825711|0.6943496519053001|0|0|False|1|1
1775|5,5-diphenylimidazolidine-2,4-dione|O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1|19|252.273|1.7696|58.2|2|2|0.0666666666666666|2|3|2|19|0|0.8001945345367882|0.4117462098432672|2.141492579888153|-0.2748372128667631|1|0|False|1|1
1779|5,7-dichloro-4-oxo-1H-quinoline-2-carboxylic acid|O=C(O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1|16|258.05999999999995|2.5331|70.16|2|2|0.0|1|2|2|16|0|0.8251145854818465|0.400156578801169|2.363835774096096|-0.284052188574125|1|0|False|1|1
1782|4-[6-(6-imidazolidin-2-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol|Oc1ccc(-c2nc3ccc(-c4nc5ccc(C6NCCN6)cc5[nH]4)cc3[nH]2)cc1|30|396.4540000000001|3.670200000000001|101.65|5|5|0.1304347826086956|3|6|5|30|0|0.3202936086794347|0.3265486346516413|2.758205579842772|-0.2987759188297699|1|0|False|1|1
1786|5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole|Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2)on1|23|314.38500000000005|3.5516200000000024|56.85|5|0|0.4444444444444444|8|3|2|23|0|0.6991936576200881|0.6188394669055998|2.477357872521345|-0.8393653289101998|1|0|False|1|1
1787|3-methyl-5-[5-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-1,2-oxazole|Cc1cc(CCCCCOc2ccc(C3=NC(C)CO3)cc2)on1|24|328.4120000000001|3.940120000000003|56.85|5|0|0.4736842105263157|8|3|2|24|2|0.6887669798178873|0.6286283147628586|2.9811321386456413|-0.5928518237608584|1|0|False|1|1
1788|5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole|Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2Cl)on1|24|348.8300000000001|4.205020000000004|56.85|5|0|0.4444444444444444|8|3|2|24|0|0.6705587227702539|0.6413181481670557|2.6043110457482594|-1.0622377038960125|1|0|False|1|1
1790|3-methyl-5-[7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-1,2-oxazole|Cc1cc(CCCCCCCOc2ccc(C3=NC(C)CO3)cc2)on1|26|356.4660000000001|4.7203200000000045|56.85|5|0|0.5238095238095238|10|3|2|26|2|0.5780371593687265|0.5131448657078571|2.9850918721239097|-0.5472478373177154|1|0|False|1|1
1791|5-[7-[2-chloro-4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole|Cc1cc(CCCCCCCOc2ccc(C3=NC(C)CO3)cc2Cl)on1|27|390.9110000000001|5.373720000000006|56.85|5|0|0.5238095238095238|10|3|2|27|2|0.5112395508191375|0.5274438011851715|3.102781103763297|-0.7561757814381592|0|0|False|1|1
1792|5-(dimethylamino)naphthalene-1-sulfonic acid|CN(C)c1cccc2c(S(=O)(=O)O)cccc12|17|251.307|2.1525|57.61|3|1|0.1666666666666666|2|2|2|17|0|0.8308451201348496|0.4996097311751528|1.970188655419152|-0.9023417268906232|1|0|False|1|1
1793|3-amino-6-chloro-N-(diaminomethylidene)-5-(dimethylamino)pyrazine-2-carboxamide|CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl|17|257.685|-0.8081999999999994|136.51|5|3|0.25|2|1|1|17|0|0.465437155389687|0.3405777183224771|2.9975060923300667|-0.8166378605104058|0|0|False|1|1
1794|3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide|NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N|21|311.777|0.5061999999999999|136.51|5|3|0.5|2|2|1|21|0|0.5341166001723034|0.3716111142426287|2.66032982732872|-0.8846782449668191|0|0|False|1|1
1795|3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamide|CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C|20|299.7660000000001|0.3605000000000007|136.51|5|3|0.4545454545454545|4|1|1|20|0|0.5389461108836813|0.4163627945014905|3.049374966989072|-0.8938338128287701|0|0|False|1|1
1796|3-amino-5-[tert-butyl(methyl)amino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide|CN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)(C)C|20|299.766|0.3604999999999998|136.51|5|3|0.4545454545454545|2|1|1|20|0|0.5293764036629516|0.3656821970955272|3.198722130233066|-0.586370441568145|0|0|False|1|1
1797|2-(5-nonoxy-1H-indol-3-yl)ethanamine|CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1|22|302.4620000000001|4.798500000000003|51.04|2|2|0.5789473684210527|11|2|2|22|0|0.5858169873827167|0.3765873370274591|2.0526341744944485|-0.0429801648099409|1|0|False|1|1
1798|N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-3-ium-2-yl)acetamide|CC(=O)Nc1sc(S(N)(=O)=O)n[n+]1C|14|237.286|-1.4265999999999994|106.03|5|2|0.4|2|1|1|14|0|0.485692555587665|0.3927750933523016|3.588149816461369|-0.8970621325318644|1|0|False|1|1
1799|3-acetamido-4-amino-2-[2-phenylethyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid|CCCN(CCc1ccccc1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O|28|389.4520000000001|0.6670000000000011|121.96|5|3|0.45|8|2|1|28|6|0.6006111608463187|0.4726467595313103|3.580806293893988|-0.0862036681687392|1|0|False|1|1
1802|5-amino-1-phenylpyrazole-4-carboxamide|NC(=O)c1cnn(-c2ccccc2)c1N|15|202.217|0.5534|86.93|4|2|0.0|2|2|2|15|0|0.7451680112518847|0.5554220576774291|1.9256320199028167|-1.9057636157455136|1|0|False|1|1
1803|5-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|Nc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O|17|243.219|-2.2404999999999995|130.57|7|4|0.5555555555555556|2|2|1|17|6|0.464264517573948|0.2159813619927258|3.609027238729441|1.033677266932311|1|0|False|1|1
1805|4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one|Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1|17|244.207|-3.168|143.72000000000003|9|4|0.625|2|2|1|17|8|0.4262474653048269|0.1600443394800391|3.687407323630228|1.3188208399256056|1|0|False|1|1
1808|5-bromopyridine-3-carboxamide|NC(=O)c1cncc(Br)c1|10|201.023|0.9429999999999998|55.98|2|1|0.0|1|1|1|10|0|0.734487619741753|0.2477259854031363|2.0903975718037184|-1.5906220075944495|1|0|False|1|1
1809|3-(2-aminoethyl)-1H-indole-5-carboxamide|NCCc1c[nH]c2ccc(C(N)=O)cc12|15|203.24499999999995|0.768|84.9|2|3|0.1818181818181818|3|2|2|15|0|0.6878340145564996|0.3847014788393095|2.0702649869357845|-0.35980896413054|1|0|False|1|1
1810|4-amino-1-[5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2OC(CCl)C(O)C2O)c(=O)n1|17|261.665|-1.3165|110.6|7|3|0.5555555555555556|2|2|1|17|8|0.5699112624168409|0.3007726904559498|3.7770099992155126|1.1949437303159176|1|0|False|1|1
1812|7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-2,3-dihydrochromen-4-one|CC1(C)C=Cc2c(O)ccc(C3COc4cc(O)ccc4C3=O)c2O1|25|338.3590000000001|3.640900000000002|75.99|5|2|0.25|1|4|2|25|2|0.8300911603059503|0.650607995423214|3.48183584555754|2.5784345527075683|1|0|False|1|1
1814|5-ethyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O|18|256.258|-1.2602999999999993|104.54999999999998|6|3|0.6363636363636364|3|2|1|18|6|0.6258377504628361|0.3686950964410023|3.441433498756849|0.7564162429180445|1|0|False|1|1
1817|1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione|O=c1cc(F)n(C2OC(CO)C(O)C2O)c(=O)[nH]1|18|262.193|-2.7128|124.78|7|4|0.5555555555555556|2|2|1|18|8|0.4293505682857679|0.2231123506992553|3.921128701226401|0.7743560548619222|1|0|False|1|1
1818|9-amino-N-[2-(dimethylamino)ethyl]-5-fluoroacridine-4-carboxamide|CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12|24|326.37500000000006|2.4007000000000005|71.25|4|2|0.2222222222222222|4|3|3|24|0|0.7223598091984529|0.8237825237693043|2.28967482465592|-1.3428075606421377|1|0|True|1|1
1821|1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F|18|262.193|-2.7128|124.78000000000002|7|4|0.5555555555555556|2|2|1|18|8|0.4589724872286167|0.2231123506992553|3.5411815858417874|0.9063847978985|1|0|False|1|1
1828|1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1O|18|260.202|-3.1463|145.01000000000002|8|5|0.5555555555555556|2|2|1|18|8|0.3773408286042494|0.1385708881684931|3.689003701226401|1.3314491879062775|1|0|False|1|1
1829|5-iodo-2-(oxaloamino)benzoic acid|O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O|16|335.05300000000005|1.0124999999999995|103.7|3|3|0.0|2|1|1|16|0|0.552873258316795|0.3466157524777587|2.086840783040639|-1.1706090522136754|1|0|False|1|1
1830|2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O|20|392.1530000000001|-0.7703999999999998|126.65|8|4|0.4545454545454545|2|3|2|20|8|0.4946949398053289|0.3189877341132059|3.8417019552413096|0.93613037046892|1|0|False|1|1
1832|2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine|COc1ccc2[nH]cc(CCN(C)C)c2c1|16|218.29999999999995|2.2806000000000006|28.26|2|1|0.3846153846153846|4|2|2|16|0|0.8524174042239616|0.3768254072755918|1.9536377061175607|-0.3263092156549063|1|0|False|1|1
1835|4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one|Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N|17|241.247|-1.2253799999999997|110.6|7|3|0.6|2|2|1|17|6|0.5979214123745736|0.2947910186749783|3.566450315652517|1.1019204230282296|1|0|False|1|1
1836|5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione|CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O|23|310.3090000000001|2.1026|84.5|4|2|0.1176470588235294|3|3|2|23|0|0.8503410620797913|0.6955015217319488|2.283122021494544|-0.0323782128684913|1|0|False|1|1
1837|N,N-dimethyl-2-(5-methyl-1H-indol-3-yl)ethanamine|Cc1ccc2[nH]cc(CCN(C)C)c2c1|15|202.301|2.580420000000001|19.03|1|1|0.3846153846153846|3|2|2|15|0|0.8101910804652809|0.2698649474619713|1.9778847671555653|-0.5293218952682331|1|0|False|1|1
1845|6,7-dichloro-1,4-dihydroquinoxaline-2,3-dione|O=c1[nH]c2cc(Cl)c(Cl)cc2[nH]c1=O|14|231.038|1.5232|65.72|2|2|0.0|0|2|2|14|0|0.6747586801404505|0.3646068710909648|2.2211453630200726|-0.8085954722572285|1|0|False|1|1
1848|3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one|CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccc(O)cc1)O2|31|424.4930000000001|4.498100000000007|107.22|6|4|0.32|5|3|2|31|4|0.52672183282711|0.5514381477857786|3.815076539807645|2.132990038969039|1|0|False|1|1
1849|3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one|CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O|31|422.47700000000015|5.299800000000007|111.13|6|4|0.24|5|3|3|31|0|0.4153271403941536|0.6001534199153687|3.061875681624376|1.7222279229925548|0|0|False|1|1
1854|6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid|O=C(O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1|20|302.169|2.765000000000001|94.83|2|3|0.0833333333333333|3|2|2|20|0|0.7577671049160327|0.4362111509971223|2.3263430813130626|-0.22957985298022|1|0|False|1|1
1855|6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1H-pyrimidine-2,4-dione|Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O|15|214.221|-1.4850799999999995|106.17999999999998|4|4|0.5555555555555556|4|1|1|15|0|0.4898255606000751|0.296185669076509|3.030510426496224|0.2260875465012933|1|0|False|1|1
1857|6-chloro-2-(1-furo[2,3-c]pyridin-5-ylethylsulfanyl)pyrimidin-4-amine|CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1|20|306.7780000000001|3.7067000000000014|77.83|6|1|0.1538461538461538|3|3|3|20|2|0.4513527092758796|0.7411488013068255|3.4165808096306343|-0.606688456274705|1|0|False|1|1
1858|N-[2-(6-chloro-5-methoxy-1H-indol-3-yl)ethyl]acetamide|COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl|18|266.728|2.5085|54.12|2|2|0.3076923076923077|4|2|2|18|0|0.8934079331412859|0.4736894608422302|2.110788964453453|-0.6383659030790831|1|0|False|1|1
1864|N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide|COc1cc2c(CCNC(C)=O)c[nH]c2cc1O|18|248.282|1.5606999999999998|74.35|3|3|0.3076923076923077|4|2|2|18|0|0.7683306980782239|0.5315146571951246|2.1913126567611467|0.1639930319603166|1|0|False|1|1
1868|6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole|COc1ccc2[nH]c3c(c2c1)CCNC3|15|202.257|1.8222|37.05|2|2|0.3333333333333333|1|3|2|15|0|0.739805377979384|0.3260431597301836|2.350409692230489|-0.0572167124691799|1|0|True|1|1
1869|2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol|CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O|20|281.272|-1.5205000000000009|125.55|9|4|0.5454545454545454|3|3|2|20|8|0.5342275014319904|0.2703216790234994|3.6073528343621897|1.041930725635605|1|0|False|1|1
1870|N-hexyl-7H-purin-6-amine|CCCCCCNc1ncnc2nc[nH]c12|16|219.29200000000003|2.3450999999999995|66.49000000000001|4|2|0.5454545454545454|6|2|2|16|0|0.7317300682613427|0.6862940451726559|2.361202812500542|-0.6636486112459|1|0|False|1|1
1878|10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraene-4,18-dione|CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)OC(C)C(C)C3=O|27|370.4450000000001|4.448800000000004|65.74000000000001|5|0|0.5454545454545454|2|4|2|27|4|0.7309057791289136|0.5906624846262097|3.896986160680632|1.709245935712348|1|0|False|1|1
1880|7,8-dihydroxy-2-phenylchromen-4-one|O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12|19|254.241|2.871200000000001|70.67|4|2|0.0|1|3|3|19|0|0.6549078898083047|0.6266163753920505|2.1024668922424663|0.9683177695246264|1|0|True|1|1
1881|7-pentan-3-ylpyrrolo[3,2-f]quinazoline-1,3-diamine|CCC(CC)n1ccc2c3c(N)nc(N)nc3ccc21|20|269.352|3.1100000000000003|82.75|5|2|0.3333333333333333|3|3|3|20|0|0.7649358205108935|0.7677023240396937|2.7224100261606683|-0.8611118428122998|1|0|False|1|1
1882|7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O|16|242.666|-0.3275000000000003|61.82|6|0|0.4444444444444444|2|2|2|16|0|0.6779953975748618|0.4492879127796368|2.5110686900173835|-1.3651906083929377|1|0|False|1|1
1884|7-chloro-4-oxo-1H-quinoline-2-carboxylic acid|O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1|15|223.615|1.8797|70.16|2|2|0.0|1|2|2|15|0|0.7755673412808032|0.3824758614121022|2.0960310550140484|-0.4176113470245199|1|0|False|1|1
1889|7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one|O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21|19|256.257|2.8043000000000013|66.76|4|2|0.1333333333333333|1|3|2|19|2|0.8229096892671589|0.5679382490668029|2.6570032964951587|1.366263100516|1|0|False|1|1
1890|7-hydroxy-2-phenyl-2,3-dihydrochromen-4-one|O=C1CC(c2ccccc2)Oc2cc(O)ccc21|18|240.258|3.098700000000002|46.53|3|1|0.1333333333333333|1|3|2|18|2|0.8326826582212098|0.4416392347363707|2.49877086377518|1.293391043539167|1|0|False|1|1
1892|7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CCO)n(C)c1=O|16|224.22|-1.5739999999999998|82.04999999999998|7|1|0.4444444444444444|2|2|2|16|0|0.6675301319081771|0.4648375983233751|2.382338099677492|-1.1347875321228815|1|0|False|1|1
1894|7-nitroindazole-2-carboximidamide|N=C(N)n1cc2cccc([N+](=O)[O-])c2n1|15|205.177|0.6860699999999998|110.83|5|2|0.0|1|2|2|15|0|0.3083974556019466|0.5166595226863775|3.0337128561397524|-1.174441194194867|1|0|False|1|1
1900|8,9,10,11-tetrahydrobenzo[b]phenanthrene-8,9,10-triol|OC1Cc2cc3c(ccc4ccccc43)cc2C(O)C1O|21|280.323|2.304300000000001|60.69|3|3|0.2222222222222222|0|4|3|21|6|0.5537564198911291|0.4698523447551516|3.227508223809348|1.0687425354554574|1|0|False|1|1
1902|8-[2-(3-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(C=Cc3cccc(Cl)c3)n2C)n(C)c1=O|23|330.7750000000001|1.7944999999999995|61.82|6|0|0.1875|2|3|3|23|0|0.7194697654630562|0.5681230012164401|2.495319992754053|-1.1270860323872478|1|0|False|1|1
1908|4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid|Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O|23|336.3290000000001|-0.1259999999999996|127.05|7|2|0.1538461538461538|2|3|3|23|0|0.6278456130683763|0.5488374261796563|2.38143332136093|-0.9656135296444132|1|0|False|1|1
1917|8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione|Cn1c(=O)c2[nH]c(C3CCCC3)nc2n(C)c1=O|18|248.286|0.6178999999999997|72.68|5|1|0.5833333333333334|1|3|2|18|0|0.8036097635874615|0.5586666935911239|2.470824964453453|-0.7924767120068222|1|0|False|1|1
1921|4-butyl-2-(methoxymethyl)-6-methyl-1H-imidazo[4,5-b]pyridine-5,7-dione|CCCCN1C(=O)C(C)C(=O)c2[nH]c(COC)nc21|19|265.313|1.5215999999999998|75.29|4|1|0.6153846153846154|5|2|1|19|2|0.8189747801210626|0.4971542021702722|3.4244014227278994|-0.638370876370063|1|0|False|1|1
1922|1,3-dimethyl-8-phenyl-7H-purine-2,6-dione|Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O|19|256.26500000000004|0.6273|72.68|5|1|0.1538461538461538|1|3|3|19|0|0.6936234626853265|0.6196086131206133|2.1315206416377244|-1.007282606222342|1|0|False|1|1
1932|9-(oxan-2-yl)purin-6-amine|Nc1ncnc2c1ncn2C1CCCCO1|16|219.248|1.1076|78.85000000000001|6|1|0.5|1|3|2|16|2|0.7767171916530177|0.5127605509062859|2.9321301060058254|0.1002211513201313|1|0|False|1|1
1933|N-benzyl-1,2,3,4-tetrahydroacridin-9-amine|c1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1|22|288.394|4.725700000000003|24.92|2|1|0.25|3|4|3|22|0|0.7536201225004098|0.4169905250499938|1.9232436369070367|-0.9353047978427724|1|0|False|1|1
1934|9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid|CC(C=Cc1c(C)cc(O)cc1C)=CC=CC(C)CC(=O)O|22|300.398|4.635540000000003|57.53|2|2|0.3157894736842105|6|1|1|22|2|0.7526652524402336|0.3681779364468536|3.402095789253443|1.6159721639796223|1|0|False|1|1
1937|9-bromo-N-[2-(dimethylamino)ethyl]phenazine-1-carboxamide|CN(C)CCNC(=O)c1cccc2nc3cccc(Br)c3nc12|23|373.2540000000001|2.836900000000001|58.120000000000005|4|1|0.2352941176470588|4|3|3|23|0|0.7149584748209086|0.8291744029372484|2.277583559956083|-1.0280008416115567|1|0|False|1|1
1941|9-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid|COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3|26|357.2740000000001|3.042300000000002|128.36|7|2|0.1176470588235294|3|4|3|26|0|0.4156735124936435|0.6378111915553218|2.7882698740790453|0.9942371536447152|1|0|False|1|1
1944|2-[[2,6-dimethyl-4-[[2-(2-methylphenyl)acetyl]amino]phenyl]sulfonylamino]acetic acid|Cc1ccccc1CC(=O)Nc1cc(C)c(S(=O)(=O)NCC(=O)O)c(C)c1|27|390.4610000000002|2.1559600000000003|112.57|4|3|0.2631578947368421|7|2|2|27|0|0.670539557935609|0.7018112859381848|2.170838290605145|-1.5921857516232671|1|0|False|1|1
1946|3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine|CN(C)CCCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(OCCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1|44|588.7560000000003|7.101200000000007|82.30000000000001|6|2|0.2777777777777778|13|6|6|44|0|0.1401141836570024|0.3761934448069587|2.621855124181142|-0.5645780634597933|0|1|False|1|1
1947|3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid|Cc1ncc(COP(=O)(O)O)c(CNC(CO)C(=O)O)c1O|22|336.2370000000001|-0.7599800000000003|169.44|7|6|0.4545454545454545|8|1|1|22|2|0.3316215106478452|0.1588079877224844|3.3432028206790587|0.6252314683432957|0|0|False|1|1
1948|2-[[4-(4-phenylpiperidin-1-yl)phenyl]sulfonylamino]acetic acid|O=C(O)CNS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1|26|374.4620000000001|2.4335000000000004|86.71|4|2|0.3157894736842105|6|3|2|26|0|0.8109554134557244|0.8071248415827427|1.9987028782370475|-1.2431549113159617|1|0|False|1|1
1949|(4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone|C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1|28|448.376|5.876200000000005|29.54|3|0|0.3478260869565217|12|2|2|28|0|0.2309235330970989|0.3704687440319232|2.276180086045331|-1.1300274129527326|0|0|False|1|1
1950|phenylmethoxycarbonylaminomethylphosphonic acid|O=C(NCP(=O)(O)O)OCc1ccccc1|16|245.171|1.048|95.86|3|3|0.2222222222222222|4|1|1|16|0|0.6887715469886209|0.364390609135188|2.1482977760476327|-0.2399625382282374|1|0|False|1|1
1951|1-[2-(methylamino)-3-phenylpropanoyl]-N-[4,4,5,5,5-pentafluoro-1-(1H-indol-3-yl)-3-oxopentan-2-yl]pyrrolidine-2-carboxamide|CNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(F)(F)C(F)(F)F|40|564.5550000000003|3.7836000000000016|94.3|4|3|0.3928571428571428|10|4|3|40|6|0.3270019309449962|0.6340439392800528|3.612067555258582|-0.3137173533209281|0|0|False|1|1
1956|[(4-carbamimidoylphenyl)-(phenylmethoxycarbonylamino)methyl]phosphonic acid|N=C(N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(O)O)cc1|25|363.31|2.07337|145.73000000000002|4|5|0.125|6|2|2|25|2|0.3016436181668349|0.3684461817710355|2.754976380674597|-0.194070692696368|0|0|False|1|1
1957|1-(2-amino-3-phenylpropanoyl)-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide|NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCCNc1ccncc1|28|381.48|1.1707|100.35|5|3|0.3809523809523809|8|3|2|28|4|0.5962080990457007|0.7044087025029956|2.864929281966811|-0.9478435856342928|1|0|False|1|1
1960|N-(2-aminoethyl)-5-chloronaphthalene-1-sulfonamide|NCCNS(=O)(=O)c1cccc2c(Cl)cccc12|18|284.76800000000003|1.7302000000000004|72.19|3|2|0.1666666666666666|4|2|2|18|0|0.8980113644796406|0.6114788162833519|2.011351425991915|-1.4559790918577944|1|0|False|1|1
1963|[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol|OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2|24|359.21600000000007|3.4174000000000024|63.3|5|1|0.1176470588235294|2|4|3|24|0|0.7627226956679952|0.7600294503720174|2.539293004658914|-0.8200067439266708|1|0|False|1|1
1970|5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide|CNC(=O)C1OC(n2cnc3c(NCc4ccc(N)cc4)ncnc32)C(O)C1O|29|399.41100000000006|-0.6142000000000009|160.43999999999997|10|5|0.3333333333333333|5|4|3|29|8|0.3523859951977925|0.2229532712715513|3.675320950039016|0.1056092468063104|0|0|True|1|1
1971|[4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol|Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1|21|286.33900000000006|1.0922999999999998|101.88|7|3|0.5|4|4|2|21|4|0.7272302824304794|0.532844209200051|3.688999973120933|0.026597937866581|1|0|False|1|1
1973|5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine|Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12|30|463.33900000000006|3.935100000000003|90.05|7|1|0.1818181818181818|3|5|4|30|0|0.4924469619752719|0.6484016313976746|2.5409035781927365|-1.4392585055246865|1|0|False|1|1
1974|2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid|CCCCCc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1|25|337.4190000000001|4.769400000000004|66.4|2|2|0.238095238095238|8|2|2|25|0|0.5384744950855026|0.5334798383626478|1.8525901310845505|-0.3045222971727199|1|0|False|1|1
1978|N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide|CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1|24|336.4320000000001|2.3655|87.66|5|3|0.5555555555555556|10|1|1|24|2|0.5710137425129463|0.3962135692870382|2.5682901944360044|-0.9502001348251696|1|0|False|1|1
1981|2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid|COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1|29|415.82900000000006|3.4705200000000014|94.82999999999998|6|1|0.1904761904761904|6|3|3|29|0|0.6192570573143896|0.8713597368506174|2.255908190751996|-0.7243438076674759|1|0|False|1|1
1986|N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide|CC(=O)Nc1nnc(S(N)(=O)=O)s1|13|222.251|-0.8561000000000003|115.04|6|2|0.25|2|1|1|13|0|0.6318586926732331|0.3576289013709919|2.460960564488465|-2.4906660433129306|1|0|False|1|1
1988|2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide|CCOCN(C(=O)CCl)c1c(C)cccc1CC|18|269.772|3.1232200000000017|29.54|2|0|0.5|6|1|1|18|0|0.5865813805439714|0.248772063164215|2.51827539459474|-0.965384969892622|1|0|False|1|1
1989|1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea|CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1|22|324.4020000000001|2.2098000000000004|92.34|4|2|0.4666666666666667|4|2|1|22|0|0.8305743326907693|0.522473254157559|1.947418691360781|-1.0441265944949776|1|0|False|1|1
1999|N-(acetylcarbamoyl)-2-phenylbutanamide|CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1|18|248.282|1.5525|75.27000000000001|3|2|0.3076923076923077|3|1|1|18|2|0.8517959163039612|0.3943056062755614|2.50434644039636|-0.8288602183217442|1|0|False|1|1
2000|2-acetamido-3-phenylpropanoic acid|CC(=O)NC(Cc1ccccc1)C(=O)O|15|207.229|0.8183999999999998|66.4|2|2|0.2727272727272727|4|1|1|15|2|0.7676735501365862|0.3172210865713579|1.9190072966651144|-0.05337457716018|1|0|False|1|1
2002|2-acetamido-3-(1H-indol-3-yl)propanoic acid|CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O|18|246.266|1.2997|82.19|2|3|0.2307692307692307|4|2|2|18|2|0.7600582815273267|0.4299078453900422|2.293065266142044|-0.046237449702935|1|0|False|1|1
2003|2-acetamido-3-(1H-indol-3-yl)propanamide|CC(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O|18|245.282|0.7003999999999999|87.97999999999999|2|3|0.2307692307692307|4|2|2|18|2|0.7399894019044777|0.4215264025254566|2.379506804603583|-0.2864746276936071|1|0|False|1|1
2006|2-oxo-2-[3-(2H-tetrazol-5-yl)anilino]acetic acid|O=C(O)C(=O)Nc1cccc(-c2nn[nH]n2)c1|17|233.187|-0.1102000000000006|120.86|5|3|0.0|2|2|2|17|0|0.6220461403081645|0.4955818590324145|2.154291581840557|-1.797222542047059|1|0|False|1|1
2014|1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea|N=C(N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1|20|288.738|3.2680700000000016|91.0|2|4|0.0|3|2|2|20|0|0.5155096425171332|0.3373183070551628|1.653744092094735|-1.0749100944261252|1|0|False|1|1
2016|10-methylacridin-10-ium-3,6-diamine|C[n+]1c2cc(N)ccc2cc2ccc(N)cc21|17|224.287|1.9819|55.92|2|2|0.0714285714285714|0|3|3|17|0|0.3483395143098433|0.3904707963806058|2.652329081840556|0.2165831959781705|1|0|True|1|1
2017|7-ethoxyacridine-3,9-diamine|CCOc1ccc2nc3cc(N)ccc3c(N)c2c1|19|253.305|2.9511000000000003|74.16|4|2|0.1333333333333333|2|3|3|19|0|0.5436356260106903|0.6741952902949181|2.0954181742937497|-0.7730439643626524|1|0|True|1|1
2032|N-[3-[decyl(methyl)amino]-5-(hydroxymethyl)phenyl]acetamide|CCCCCCCCCCN(C)c1cc(CO)cc(NC(C)=O)c1|24|334.5040000000001|4.714200000000004|52.57|3|2|0.65|12|1|1|24|0|0.5440938128156297|0.3386259599352669|2.2227379704653334|-0.7405459421427416|1|0|False|1|1
2040|6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O|21|283.30600000000004|2.74582|60.91|4|1|0.125|2|3|3|21|0|0.7355686679274789|0.6721383697028273|2.23162510674247|-1.2278672916790616|1|0|False|1|1
2042|2-amino-4-(1H-indol-5-yl)buta-1,3-diene-1,1,3-tricarbonitrile|N#CC(=Cc1ccc2[nH]ccc2c1)C(N)=C(C#N)C#N|20|259.272|2.33484|113.17999999999998|4|2|0.0|2|2|2|20|0|0.6359042154188526|0.5810675629967723|2.998544366820008|-0.0655684182960749|1|0|False|1|1
2044|2-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile|CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O|18|305.175|3.8827600000000015|67.81|3|1|0.2857142857142857|1|1|1|18|0|0.8004635526156313|0.3627708619405951|2.8329152623257947|-0.4401209786189999|1|0|True|1|1
2045|2-amino-4-(4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile|N#CC(=Cc1ccc(O)cc1)C(N)=C(C#N)C#N|18|236.234|1.5591399999999995|117.61999999999998|5|2|0.0|2|1|1|18|0|0.5962762438639292|0.4066501337190949|2.8038339503247247|0.3226877891777445|1|0|False|1|1
2046|2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile|N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1|16|215.16799999999995|1.7309599999999998|110.95|5|1|0.0|2|1|1|16|0|0.4583174098380557|0.4001647338686688|2.7182908724860777|-1.0455406694870124|1|0|True|1|1
2048|6,7-dimethyl-2-phenylquinoxaline|Cc1cc2ncc(-c3ccccc3)nc2cc1C|18|234.302|3.913640000000002|25.78|2|0|0.125|1|3|3|18|0|0.6375491694647168|0.2862704121861327|1.7961461952226845|-1.0717776628698277|1|0|False|1|1
2049|6,7-dimethoxy-2-phenylquinoxaline|COc1cc2ncc(-c3ccccc3)nc2cc1OC|20|266.3|3.314000000000002|44.24000000000001|4|0|0.125|3|3|3|20|0|0.7291625080611583|0.5574582446193949|1.7803624797415694|-0.76413467565468|1|0|False|1|1
2050|4-(6,7-dimethylquinoxalin-2-yl)benzene-1,2-diol|Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C|20|266.3|3.3248400000000027|66.24000000000001|4|2|0.125|1|3|3|20|0|0.6629543483812974|0.6329935844102523|2.150781454732096|-0.375295538913745|1|0|True|1|1
2051|N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine|COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC|22|315.7600000000001|4.044000000000002|56.27000000000001|5|1|0.125|4|3|3|22|0|0.7869935859921958|0.8139477214594566|1.9347057747691745|-1.1811022046667454|1|0|False|1|1
2054|2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid|N#CC(=Cc1ccc(O)c(O)c1)C(=O)O|15|205.169|1.0893799999999998|101.55|4|3|0.0|2|1|1|15|0|0.3807632233240343|0.3531553536416225|2.330805426496225|0.3748864679250533|1|0|True|1|1
2055|2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide|N#CC(=Cc1ccc(O)c(O)c1)C(=O)Nc1ccccc1|21|280.283|2.6434800000000003|93.35|4|3|0.0|3|2|2|21|0|0.4574745982755847|0.60717608000002|2.028478561762027|-0.5843103247769142|1|0|True|1|1
2056|2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-phenylethyl)prop-2-enamide|CC(NC(=O)C(C#N)=Cc1ccc(O)c(O)c1)c1ccccc1|23|308.337|2.8821800000000017|93.35|4|3|0.1111111111111111|4|2|2|23|2|0.459749518897389|0.6610667336769487|2.599979863123961|-0.5240281152610652|1|0|True|1|1
2057|2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile|N#CC(=Cc1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1|22|297.266|2.2988800000000005|121.78|6|4|0.0|3|2|2|22|0|0.2982953829524706|0.4367952951664294|2.4236864341098343|0.0820355633815818|1|0|True|1|1
2058|2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide|N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1|24|322.364|2.753780000000001|93.35|4|3|0.1578947368421052|6|2|2|24|0|0.3298283949017812|0.6924158381234196|2.1399450211845874|-0.2970564680193166|1|0|True|1|1
2059|2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide|N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1|25|336.391|3.143880000000001|93.35|4|3|0.2|7|2|2|25|0|0.3132976932308161|0.7029290783103548|2.1590757215504226|-0.2085360325901039|1|0|True|1|1
2061|2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile|N#CC(C#N)=Cc1cc(O)c(O)c(O)c1|15|202.169|1.2339599999999995|108.27|5|3|0.0|1|1|1|15|0|0.4684715560327487|0.3362244466994078|2.850565811111609|0.10412095232846|1|0|True|1|1
2062|3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]-2-cyanoprop-2-enamide|COc1cc(C=C(C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O|27|397.4810000000001|3.695080000000002|109.23|7|2|0.1052631578947368|6|3|3|27|0|0.3728737714035597|0.754483118015933|2.574446812040451|-1.1055623387011633|1|0|False|1|1
2065|2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide|N#CC(=Cc1ccc(O)c(O)c1)C(N)=O|15|204.185|0.4900799999999999|107.34|4|3|0.0|2|1|1|15|0|0.3698127948017662|0.3438984668969905|2.383933118803917|0.20710793499982|1|0|True|1|1
2069|1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one|O=C1N(Cc2ccccc2)C(COc2ccccc2)C(O)C(O)C(COc2ccccc2)N1Cc1ccccc1|40|538.6440000000002|4.741400000000004|82.47|5|2|0.2424242424242424|10|5|4|40|8|0.3048561230843727|0.6621940651834836|3.4201655317223425|-0.132517965500425|0|1|False|1|1
2071|1-amino-2,3-dihydroindene-1,5-dicarboxylic acid|NC1(C(=O)O)CCc2cc(C(=O)O)ccc21|16|221.212|0.5695999999999997|100.62000000000002|3|3|0.2727272727272727|2|2|1|16|2|0.6773525999379874|0.3060069847191636|2.9429492206862946|0.8617660381473499|1|0|False|1|1
2075|2-chloro-4-nitrobenzamide|NC(=O)c1ccc([N+](=O)[O-])cc1Cl|13|200.581|1.3471|86.23|3|1|0.0|2|1|1|13|0|0.5774714941546268|0.3397349325992213|1.8393130531762465|-1.924499706024808|1|0|False|1|1
2077|2-[[1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid|CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O|28|406.5040000000001|1.7052999999999994|103.78000000000002|5|2|0.5|8|2|1|28|6|0.6811097401076324|0.562828631884666|3.1696924077801025|-0.2929706237467964|1|0|False|1|1
2078|2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide|CCc1cccc(CC)c1N(COC)C(=O)CCl|18|269.77199999999993|2.9871000000000016|29.54|2|0|0.5|6|1|1|18|0|0.5869316273905797|0.248527222510528|2.547092349068837|-0.7027096790738999|1|0|False|1|1
2080|2-(2-aminopropanoylamino)-3-phenylpropanoic acid|CC(N)C(=O)NC(Cc1ccccc1)C(=O)O|17|236.271|0.1457000000000001|92.42|3|3|0.3333333333333333|5|1|1|17|4|0.6779606614363368|0.3643402059025681|2.333845175331996|-0.0797620304446882|1|0|False|1|1
2083|4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol|CC(C)(C)NCC(O)c1ccc(O)c(CO)c1|17|239.315|1.3059999999999998|72.72|4|4|0.5384615384615384|4|1|1|17|2|0.6389509580864461|0.334559720757098|2.735917345067607|0.5574664715004529|1|0|False|1|1
2084|2-(3-chloro-4-propoxyphenyl)acetic acid|CCCOc1ccc(CC(=O)O)cc1Cl|15|228.675|2.7559000000000005|46.53|2|1|0.3636363636363636|5|1|1|15|0|0.8430959115097502|0.314752696783176|1.7146167961022272|-0.7755682072591665|1|0|False|1|1
2092|N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide|COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC|28|389.4560000000002|1.3507000000000002|111.83|8|2|0.5263157894736842|8|3|2|28|2|0.6509374244824966|0.5580022409080736|2.995762416945216|-0.8028218513175036|1|0|False|1|1
2097|2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid|C=C(C)CNc1ccc(C(C)C(=O)O)cc1|16|219.284|2.8627|49.33|2|2|0.3076923076923077|5|1|1|16|2|0.7485297142822384|0.3209270882064943|2.5630944800780657|-0.3243123422583938|1|0|False|1|1
2099|5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one|Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O|22|294.35800000000006|2.4083200000000007|53.92|3|1|0.2941176470588235|2|4|3|22|0|0.7888476665596756|0.5692713328037088|2.6215409396043388|-0.7656808572521409|1|0|False|1|1
2116|2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol|Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2|31|430.7170000000003|8.840260000000002|29.46|2|1|0.7931034482758621|12|2|1|31|6|0.3586439444789777|0.2406442796244643|3.77976479049606|1.4998346307745098|0|0|False|1|1
2118|8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine|Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2|22|308.77200000000005|3.5801200000000017|43.07|4|0|0.1176470588235294|1|4|3|22|0|0.6893709827759431|0.5000841824739619|2.341486578340604|-0.8390269600497227|1|0|False|1|1
2119|1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol|C=CCc1ccccc1OCC(O)CNC(C)C|18|249.354|2.1528|41.49|3|2|0.4666666666666667|8|1|1|18|2|0.6936807740895572|0.3748633104003636|2.603903112295889|-0.241973520329015|1|0|False|1|1
2120|2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid|O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O|19|255.229|1.5204|74.68|3|1|0.0714285714285714|2|3|2|19|0|0.8254301567462681|0.5123666475410154|1.9016744877915703|-0.5668023896546578|1|0|False|1|1
2123|2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine|CN(C)c1nc(N(C)C)nc(N(C)C)n1|15|210.285|0.0696000000000001|48.39000000000001|6|0|0.6666666666666666|3|1|1|15|0|0.7033804434333938|0.3179433732078664|2.365282665481141|-0.6253841071030466|1|0|False|1|1
2125|1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide|Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1|30|555.2470000000001|5.889820000000004|50.16|4|1|0.2727272727272727|4|4|3|30|0|0.4090666683696654|0.8374526923490111|2.56744959834905|-1.6184735830654629|0|1|False|1|1
2126|4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid|CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21|26|351.4460000000001|4.986100000000004|66.4|2|2|0.3636363636363636|3|3|2|26|0|0.8188241818203105|0.5142940729503934|2.123468926083378|-0.2861274969438768|1|0|False|1|1
2128|2-(3,4-dichlorophenyl)ethyl-[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-methylazanium|C[NH+](CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1|28|448.39200000000017|1.862|80.07000000000001|4|3|0.3684210526315789|10|2|2|28|4|0.5186647264720672|0.5833703419351428|3.700077733515263|-0.9451401947452062|1|0|False|1|1
2129|N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide|CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1|28|447.3840000000002|3.279100000000001|78.87|5|2|0.3684210526315789|10|2|2|28|2|0.5846881240468318|0.6783080402733282|2.6569601660315723|-1.4593696407448846|1|0|False|1|1
2131|(2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|36|537.5760000000002|4.639200000000005|58.2|2|2|0.5|14|2|2|36|0|0.2726617298998794|0.4322762619585183|3.102609886947897|-0.4950148458684777|0|0|False|1|1
2132|4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol|Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1|18|378.1080000000002|3.1869000000000014|58.28|3|3|0.5384615384615384|3|2|1|18|0|0.7086826591926151|0.4027330318761288|2.5036763490688383|-0.3440394397231777|1|0|False|1|1
2135|5-methoxy-1-phenylpyridazin-1-ium-4-amine|COc1c[n+](-c2ccccc2)ncc1N|15|202.237|0.9491|52.02|3|1|0.0909090909090909|2|2|2|15|0|0.7375164379259362|0.4538392103103637|2.9483892905391578|-0.23742829972562|1|0|False|1|1
2136|2-(2-amino-3-benzoylphenyl)acetic acid|Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1|19|255.273|2.1269|80.39000000000001|3|2|0.0666666666666666|4|2|2|19|0|0.647456078598544|0.5968437536761848|1.844398435541935|-0.2347299340079525|1|0|True|1|1
2137|7-benzyl-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21|23|308.337|2.705400000000001|72.19|4|1|0.1666666666666666|4|3|3|23|0|0.8040855587838347|0.8014307631013668|2.1399762226779764|-0.6125705308329867|1|0|False|1|1
2138|3-(4-carbamimidoylphenyl)-2-oxopropanoic acid|N=C(N)c1ccc(CC(=O)C(=O)O)cc1|15|206.201|0.1668699999999998|104.24|3|3|0.1|4|1|1|15|0|0.3706531208400033|0.3374977849264589|2.0354565803423768|0.3052836278168334|1|0|False|1|1
2140|3,5-diacetamido-2,4,6-triiodobenzoic acid|CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|20|613.9150000000002|3.1154|95.5|3|3|0.1818181818181818|3|1|1|20|0|0.4569915391683752|0.4027234651366805|2.8042153429027508|-0.2243004439381949|0|0|False|1|1
2143|2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy-phenylmethyl]aniline|CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1N)C2|24|322.4520000000001|4.000000000000003|38.49|3|1|0.4285714285714285|4|4|2|24|6|0.8647821301636925|0.5636308762939883|3.953515628187828|0.1483162692388542|1|0|False|1|1
2144|N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoylbenzamide|NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1|22|331.39400000000006|-0.9442999999999976|133.74|6|3|0.4615384615384615|10|1|1|22|0|0.4735831580282781|0.3120404602507703|2.087528149116139|-1.3361393888678863|1|0|False|1|1
2145|3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione|CCC1(c2ccc(N)cc2)CCC(=O)NC1=O|17|232.283|1.3532|72.19|3|2|0.3846153846153846|2|2|1|17|2|0.5969362176118971|0.3569776766890287|2.89801580660607|0.0832574468524705|1|0|False|1|1
2150|N-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethyl]-4-sulfamoylbenzamide|NCC(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1|26|388.446|-1.828099999999997|162.84|7|4|0.4666666666666667|12|1|1|26|0|0.3060250140730763|0.1983581592220207|2.2062698740790445|-1.3530838504976734|0|0|False|1|1
2151|4-amino-1,5-dimethyl-2-phenylpyrazol-3-one|Cc1c(N)c(=O)n(-c2ccccc2)n1C|15|203.245|1.0666200000000003|52.95|4|1|0.1818181818181818|1|2|2|15|0|0.7532469796693759|0.4947029650668055|2.061118484657575|-1.0611313512062333|1|0|False|1|1
2156|2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-diethylazanium|CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1|31|646.3270000000002|5.519100000000005|43.88|3|1|0.4|11|3|3|31|0|0.2207591575088739|0.4940201333892077|3.498277178403458|0.0283284792459387|0|0|False|1|1
2157|(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone|CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1|31|645.3190000000002|6.936200000000007|42.68|4|0|0.4|11|3|3|31|0|0.1676472462674973|0.4733268272871531|2.727942430392849|-0.3784248991982548|0|0|False|1|1
2159|4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide|CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC|25|369.4870000000002|1.2851000000000006|101.73|6|2|0.5882352941176471|7|2|1|25|2|0.7023165228263907|0.5273130809291104|2.8871239903539188|-1.3777090360396482|1|0|False|1|1
2160|N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine|CN(C)CCC=C1c2ccccc2CCc2ccccc21|21|277.411|4.168600000000003|3.24|1|0|0.3|3|3|2|21|0|0.8136783893547586|0.3318678621754165|2.1742287402304044|-0.1078889222405666|1|0|True|1|1
2161|2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid|CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1|22|298.298|2.745|106.42000000000002|5|2|0.1875|2|3|3|22|0|0.7044218634482015|0.7044473425336072|2.490032587955989|-0.1057090285361999|1|0|False|1|1
2165|4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol|CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O|25|355.8690000000001|5.179200000000004|48.39|4|2|0.25|6|3|3|25|0|0.5980257885078599|0.8257160778706245|2.24984408558076|-1.156817891234884|0|0|True|1|1
2166|5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol|CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O|25|355.8690000000001|5.179200000000004|48.39|4|2|0.25|6|3|3|25|0|0.6392850128839705|0.8257160778706245|2.257870954486501|-1.229441532559408|0|0|True|1|1
2168|2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine|CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1|23|317.517|4.662000000000004|12.47|2|0|0.7142857142857143|6|2|1|23|6|0.7562509669580477|0.2177927826933666|3.25401624448288|-0.8299187958980887|1|0|False|1|1
2169|5-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfonamide|COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1|26|380.4660000000001|1.35302|110.88|6|3|0.3333333333333333|9|2|2|26|2|0.5665374929749745|0.574335944777765|2.5765556373060967|-0.945658433979846|1|0|False|1|1
2170|8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine|Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2|22|313.788|3.4292000000000025|36.86|4|1|0.2352941176470588|0|4|2|22|0|0.8093498766353517|0.5018739184724916|2.4014026471275844|-0.5834346378818409|1|0|False|1|1
2171|6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O|25|365.4110000000001|0.0237000000000004|132.96|6|4|0.4375|4|3|1|25|8|0.5530315284690744|0.3235136440493712|3.660829221514459|0.9424586963743238|1|0|False|1|1
2173|6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)[O-]|24|348.4040000000001|-1.016599999999999|115.56|6|2|0.4375|4|3|1|24|8|0.673352601542185|0.4629161820695415|3.904156478632791|0.4860431568705043|1|0|False|1|1
2174|6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O|24|349.4120000000001|0.3181000000000002|112.73|5|3|0.4375|4|3|1|24|8|0.674878289478739|0.464748856979293|3.527006419461192|0.7421326921975875|1|0|False|1|1
2178|5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine|CCCc1ncc(C[n+]2ccccc2C)c(N)n1|18|243.334|1.65552|55.68|3|1|0.3571428571428571|4|2|2|18|0|0.8307832525292119|0.5555037688439689|2.806343932779246|-0.8771282636745721|1|0|False|1|1
2179|N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide|COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12|28|393.4680000000001|4.511700000000003|80.32|5|2|0.0952380952380952|5|4|4|28|0|0.4877079254910788|0.8336418511588949|2.0650288908165084|-1.1062267292107606|1|0|True|1|1
2187|2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile|CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1|22|293.374|2.9287600000000014|78.28999999999999|5|0|0.4117647058823529|4|2|2|22|0|0.8678513137549793|0.6258607464223771|2.8777918187252176|-1.3264642340980866|1|0|False|1|1
2188|4-chloro-5-hydroxy-6-sulfonatooxyindole-1-sulfonate|O=S(=O)([O-])Oc1cc2c(ccn2S(=O)(=O)[O-])c(Cl)c1O|20|341.706|0.1476000000000001|148.79|9|1|0.0|3|2|2|20|0|0.6118262367651531|0.3908940914589756|3.7234030734979457|-0.30902202229973|1|0|False|1|1
2189|4-chloro-5-hydroxy-6-sulfooxyindole-1-sulfonic acid|O=S(=O)(O)Oc1cc2c(ccn2S(=O)(=O)O)c(Cl)c1O|20|343.722|0.8328|143.13|7|3|0.0|3|2|2|20|0|0.695142210661011|0.4810782700377542|3.1027705291192484|0.21776455651352|1|0|False|1|1
2190|4-chloro-5,6-dihydroxyindole-1-sulfonate|O=S(=O)([O-])n1ccc2c(Cl)c(O)c(O)cc21|16|262.65|1.0141999999999995|102.59|6|2|0.0|1|2|2|16|0|0.5897838343242531|0.5258719665659275|3.276007816007673|-0.1820348911421125|1|0|True|1|1
2191|4-chloro-5,6-dihydroxyindole-1-sulfonic acid|O=S(=O)(O)n1ccc2c(Cl)c(O)c(O)cc21|16|263.658|1.3568|99.76|5|3|0.0|1|2|2|16|0|0.5327396307192509|0.5163965095732529|2.9771814423812994|0.0008756572225749|1|0|True|1|1
2194|5-(4-methoxyphenyl)dithiole-3-thione|COc1ccc(-c2cc(=S)ss2)cc1|14|240.374|4.214690000000002|9.23|4|0|0.1|2|2|2|14|0|0.5740727696463919|0.3164900504965985|2.5353590472306|-0.3979830443675643|1|0|False|1|1
2196|1-(4-methoxybenzoyl)pyrrolidin-2-one|COc1ccc(C(=O)N2CCCC2=O)cc1|16|219.23999999999995|1.4578|46.61|3|0|0.3333333333333333|2|2|1|16|0|0.7072687150818269|0.2696234522704925|1.7447115522714096|-0.9414870947156811|1|0|False|1|1
2197|2-(4-methoxyphenyl)indene-1,3-dione|COc1ccc(C2C(=O)c3ccccc3C2=O)cc1|19|252.269|2.8580000000000005|43.370000000000005|3|0|0.125|2|3|2|19|0|0.7717726415372386|0.394827564967542|1.894330994806568|-0.0758645952785157|1|0|True|1|1
2200|N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline|c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1|20|265.36|2.6949000000000014|27.63|3|1|0.2352941176470588|5|3|2|20|0|0.8998200956985529|0.4973707984356298|2.2380127184683616|-0.671285081803655|1|0|False|1|1
2201|anthracene-9-carboxylic acid|O=C(O)c1c2ccccc2cc2ccccc12|17|222.243|3.691200000000001|37.3|1|1|0.0|1|3|3|17|0|0.637361062899367|0.3072492234122467|1.6906829083711674|0.0215803497319058|1|0|False|1|1
2202|1,8-dihydroxy-10H-anthracen-9-one|O=C1c2c(O)cccc2Cc2cccc(O)c21|17|226.231|2.233000000000001|57.53|3|2|0.0714285714285714|0|3|2|17|0|0.6176487107650026|0.4404253419904425|2.261853120302096|0.8310662580020058|1|0|False|1|1
2203|5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one|COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC|29|398.4110000000002|2.9183000000000003|72.45000000000002|7|0|0.4090909090909091|4|5|2|29|6|0.7334898677107407|0.5723679750267652|3.5542417769836687|1.4779974936148452|1|0|False|1|1
2215|6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol|CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3|20|267.328|2.8499000000000025|43.7|3|2|0.2941176470588235|0|4|2|20|2|0.7213394581196795|0.4337170693980839|2.963391335946424|1.4485963599090546|1|0|True|1|1
2216|2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine|Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1|15|245.113|1.9467|62.44|4|3|0.2222222222222222|1|2|1|15|0|0.662396812585478|0.3523946449519878|2.7496463056171034|-0.7125840443707201|1|0|False|1|1
2218|N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine|CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1|24|322.4960000000001|4.392300000000004|6.48|2|0|0.4545454545454545|8|3|2|24|0|0.7109023456343512|0.2229218190874219|2.2438620347592497|-0.8286907374566209|1|0|False|1|1
2235|3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol|Nc1ncnc2c1ncn2C1CC(CO)C(O)C1O|19|265.273|-1.316400000000001|130.31|8|4|0.5454545454545454|2|3|2|19|8|0.529609582463429|0.2766844548603042|3.7452744647677134|1.138693937381242|1|0|False|1|1
2236|8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid|COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3|25|341.2750000000001|3.336700000000002|108.13|6|1|0.1176470588235294|3|4|3|25|0|0.4419555038718953|0.7343059751115811|2.580172335077741|0.5522301693481839|1|0|False|1|1
2238|4-(imidazol-1-ylmethyl)-1-nitroxanthen-9-one|O=c1c2ccccc2oc2c(Cn3ccnc3)ccc([N+](=O)[O-])c12|24|321.2920000000001|3.099200000000001|91.17|6|0|0.0588235294117647|3|4|4|24|0|0.3283451305086193|0.5514004721704546|2.56841608158199|-0.7667238229729293|1|0|False|1|1
2239|5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide|CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1|23|371.55300000000005|2.8116000000000003|88.24000000000001|7|3|0.4666666666666667|7|2|2|23|2|0.651468578612628|0.6280465530308953|3.2400428438931934|-1.4515318649691868|1|0|False|1|1
2242|3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid|COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O|21|294.307|-0.3110999999999995|118.72|5|3|0.3571428571428571|7|1|1|21|4|0.5934654062957845|0.4404875647098182|2.5266633334448194|0.2644086105145666|1|0|False|1|1
2247|1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine|COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1|34|458.5810000000002|5.351300000000005|42.32|5|1|0.3214285714285714|8|5|4|34|0|0.3864771407563315|0.7442368271012397|2.192294630884554|-1.3722781803727118|0|1|False|1|1
2249|2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide|CC(C)NCC(O)COc1ccc(CC(N)=O)cc1|19|266.34099999999995|0.4521|84.57999999999998|4|3|0.5|8|1|1|19|2|0.6376739781676249|0.4324721000988521|2.4358286416628108|-0.6158606709415878|1|0|False|1|1
2250|7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid|CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O|41|558.6500000000003|6.313600000000008|111.79|5|4|0.2727272727272727|12|4|4|41|4|0.1627604393492829|0.422008177490305|3.3051871551990315|-0.4055656507214828|0|1|False|1|1
2253|2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid|CC(C)(C)c1o[nH]c(=O)c1CC(N)C(=O)O|16|228.248|0.2197999999999996|109.32|4|3|0.6|3|1|1|16|2|0.6851664929889602|0.3766272435735854|3.524594885854933|0.4131358315972438|1|0|False|1|1
2256|6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCNc1nc(Cl)nc(NC(C)C)n1|14|215.688|1.7770999999999997|62.73|5|2|0.625|4|1|1|14|0|0.8018633186326394|0.4774482284655953|2.444243338728576|-1.0867914022519138|1|0|False|1|1
2259|5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid|O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O|31|422.34500000000014|2.4460000000000006|169.42999999999998|6|5|0.0|5|3|2|31|0|0.4541714116126293|0.3451372833978206|2.7654839233826163|0.4210340699743258|1|0|False|1|1
2264|N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide|CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21|24|349.81800000000004|1.5192|61.88|4|1|0.5294117647058824|2|5|1|24|2|0.8790412789669864|0.4563612922885316|3.8203974312180495|-0.7051389525496163|1|0|False|1|1
2265|6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine|Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12|19|277.269|1.1457999999999997|115.42|8|1|0.1111111111111111|3|3|3|19|0|0.4332879418057317|0.5104763505055192|3.144692533268106|-1.257220744395016|1|0|False|1|1
2267|4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one|CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1|27|381.9070000000002|4.297500000000004|38.13|4|0|0.3636363636363636|3|4|3|27|2|0.6785525116077089|0.6031291751842162|2.67299826352661|-1.0647382783732149|1|0|False|1|1
2268|3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one|COP(=S)(OC)SCn1nnc2ccccc2c1=O|19|317.33200000000005|1.9995|66.24000000000001|8|0|0.3|5|2|2|19|0|0.7813603331085346|0.4693189622501001|2.901965053829306|-1.2114705515547683|1|0|False|1|1
2271|3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O|32|461.50000000000017|0.0942000000000009|148.14999999999998|6|4|0.45|5|4|1|32|8|0.4544455498336078|0.336699964901741|3.851880174973082|-0.0777320555656374|0|0|False|1|1
2273|2-chloro-5-(2H-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide|NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl|23|370.8470000000001|1.8411|126.65000000000002|7|3|0.0833333333333333|5|3|3|23|0|0.6285025877883264|0.6248296347478506|2.660817406109928|-2.510415212442065|1|0|False|1|1
2284|4-amino-3-(4-chlorophenyl)butanoic acid|NCC(CC(=O)O)c1ccc(Cl)cc1|14|213.664|1.857|63.32000000000001|2|2|0.3|4|1|1|14|2|0.8026316327602355|0.3238110709591174|2.3814925634940884|0.05031978830975|1|0|False|1|1
2286|2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane|CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1|25|340.4190000000001|3.567700000000002|43.52|4|0|0.4285714285714285|8|4|2|25|4|0.689246342446574|0.5743963319574233|2.934010026568547|-0.1384052423077559|1|0|False|1|1
2292|4-[2-(butylamino)-1-hydroxyethyl]phenol|CCCCNCC(O)c1ccc(O)cc1|15|209.289|1.8153|52.49|3|3|0.5|6|1|1|15|2|0.6262937744929555|0.3561664515381911|2.32426146444855|0.0814143433788999|1|0|False|1|1
2299|N-hydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide|CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO|32|477.65200000000016|3.0976|107.53000000000002|6|4|0.4347826086956521|12|2|2|32|6|0.213478728990312|0.4159577825520696|3.610284392445545|-0.4400129235301844|1|0|False|1|1
2300|9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione|Cn1cc2c3c1C(=O)C(=O)C(Cl)=C3NCC2|16|236.658|0.8435999999999999|51.1|4|1|0.2727272727272727|0|3|1|16|0|0.6796236505228559|0.342745835511334|3.358152671152528|1.272719653088325|1|0|True|1|1
2301|3-(4-methylphenyl)sulfonylprop-2-enenitrile|Cc1ccc(S(=O)(=O)C=CC#N)cc1|14|207.254|1.806|57.93|3|0|0.1|2|1|1|14|0|0.6947014224634946|0.2820823128153127|2.3900429338702747|-0.4895603557328857|1|0|False|1|1
2302|3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile|CC(C)(C)c1ccc(S(=O)(=O)C=CC#N)cc1|17|249.335|2.7950800000000013|57.93|3|0|0.3076923076923077|2|1|1|17|0|0.7571618838863213|0.2985688389833978|2.4682081203020942|-0.6077184289133177|1|0|False|1|1
2309|1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone|CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1|21|291.34700000000004|2.3731|71.7|5|2|0.4375|7|2|2|21|2|0.7663069859318922|0.7722595010828373|2.806875603818371|-0.231441105347289|1|0|False|1|1
2311|2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid|CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O|31|424.4970000000002|2.5731|95.94|5|2|0.375|9|3|2|31|4|0.6009534602811888|0.7339130049297938|3.004239252095356|-0.2903048249144678|1|0|False|1|1
2312|3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine|CN(C)CCCOC1(Cc2ccccc2)CCCCCC1|21|289.4630000000001|4.290400000000004|12.47|2|0|0.6842105263157895|7|2|1|21|0|0.5482288104290952|0.2109123471589106|2.297405032790304|0.1852206635041428|1|0|False|1|1
2313|2-(1-benzylindazol-3-yl)oxyacetic acid|O=C(O)COc1nn(Cc2ccccc2)c2ccccc12|21|282.29900000000004|2.548|64.35|4|1|0.125|5|3|3|21|0|0.7807555823629457|0.7886146650015851|1.9345949445179205|-1.1323622836622762|1|0|False|1|1
2317|N'-[(2-methoxyphenyl)methyl]-N-[2-[2-[6-[(2-methoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine|COc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC|40|590.9440000000003|6.264600000000006|66.58|8|4|0.625|27|2|2|40|0|0.0718000470477845|0.3216952840395618|2.583727553599479|-0.20997877545519|0|0|False|1|1
2319|N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline|CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|23|335.28200000000004|4.148200000000004|89.52|5|0|0.5384615384615384|7|1|1|23|0|0.5514127435955851|0.4757001459708869|2.542561311435371|-1.314352155630122|1|0|False|1|1
2325|N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine|COc1cccc(OC)c1OCCNCC1CSc2ccccc2O1|25|361.463|3.225500000000002|48.95|6|1|0.3684210526315789|8|3|2|25|2|0.7287630766851722|0.6963791106916498|2.8627266990875704|-0.291477459228864|1|0|False|1|1
2326|1-[1-(2-benzylphenoxy)propan-2-yl]piperidine|CC(COc1ccccc1Cc1ccccc1)N1CCCCC1|23|309.45300000000015|4.530600000000004|12.47|2|0|0.4285714285714285|6|3|2|23|2|0.7770496834186629|0.3049910809272104|2.332214337105862|-0.7861712585336337|1|0|False|1|1
2329|4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid|O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1|30|404.4220000000001|3.0702000000000016|115.73000000000002|4|4|0.0869565217391304|7|3|3|30|2|0.4830230392543934|0.6069965836696686|2.251526786915468|-0.5084312475950499|1|0|False|1|1
2333|(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone|CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1|22|424.088|5.456800000000003|50.44|3|1|0.1176470588235294|3|3|3|22|0|0.568938382393165|0.68345058634137|2.4174706459635544|0.2808505173970501|0|0|False|1|1
2334|benzene-1,2,3,4,5,6-hexacarboxylic acid|O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O|24|342.16800000000006|-0.1241999999999993|223.79999999999995|6|6|0.0|6|1|1|24|0|0.3974250151085365|0.1244515961761215|1.887760601206548|0.0984449106759958|0|0|False|1|1
2335|benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium|CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1|30|412.6380000000001|6.072400000000007|18.46|2|0|0.5555555555555556|11|2|2|30|0|0.3292005565604121|0.2686833659186999|2.5343817250458844|-0.6111895432084633|0|0|False|1|1
2341|N-benzyl-N-methyl-1-phenylpropan-2-amine|CC(Cc1ccccc1)N(C)Cc1ccccc1|18|239.362|3.749600000000002|3.24|1|0|0.2941176470588235|5|2|2|18|2|0.7678129737095624|0.3437087679967516|2.0047560708757715|-0.8075837423302223|1|0|False|1|1
2344|3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane|CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2|23|307.43700000000007|4.417800000000004|12.47|2|0|0.4285714285714285|4|4|2|23|4|0.8289288715670488|0.2944541801196673|3.542128948939596|0.2038574115194391|1|0|False|1|1
2349|3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O|23|334.39700000000005|0.8607999999999998|86.71000000000001|4|2|0.4375|4|3|1|23|6|0.7977632704521287|0.5183390095399674|3.200273387340024|0.3406927916463306|1|0|False|1|1
2350|4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid|O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1|27|388.8950000000002|4.170200000000004|62.66|4|1|0.4285714285714285|8|3|2|27|2|0.7348520845604458|0.7770378287335814|2.734787612639037|-0.9671883866129264|1|0|False|1|1
2351|N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline|CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1|27|366.5490000000002|4.830200000000005|15.71|3|0|0.5|10|3|2|27|2|0.5988605961954666|0.3183346767220495|2.737551135970623|-1.1510658172897583|1|0|False|1|1
2353|16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene|COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2|25|336.3670000000001|3.096300000000001|40.8|4|0|0.25|2|5|3|25|0|0.6744905567941374|0.5433690336473181|2.7871098241639967|1.302416166002364|1|0|False|1|1
2354|4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide|N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1|21|281.32300000000004|2.36554|136.49|4|5|0.0|5|2|2|21|0|0.2488000400975037|0.3466271671100466|2.4913648720618973|-0.4697403490551237|0|0|True|1|1
2355|4-methoxyfuro[3,2-g]chromen-7-one|COc1c2ccoc2cc2oc(=O)ccc12|16|216.19199999999995|2.5478000000000005|52.580000000000005|4|0|0.0833333333333333|1|3|3|16|0|0.5863590335117103|0.4729187073304869|2.4035123549469937|1.0394903091654313|1|0|False|1|1
2358|2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one|COc1ccc2c(c1)OC(O)C(=O)N2O|15|211.173|0.1281999999999995|79.23|5|2|0.2222222222222222|1|2|1|15|2|0.6451924781797648|0.3814701093675366|3.1149874092354706|1.1333354078587272|1|0|False|1|1
2361|3-phenylbenzo[f]chromen-1-one|O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12|21|272.30300000000005|4.613200000000003|30.21|2|0|0.0|1|4|4|21|0|0.4734424195463251|0.2745672044913645|1.90614684623862|0.4420790051482094|1|0|False|1|1
2363|4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one|COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC|30|414.4100000000002|2.623900000000001|92.68|8|1|0.4090909090909091|4|5|2|30|6|0.7636906658767222|0.5949444296604957|3.784480898558808|1.71074245223915|1|0|False|1|1
2369|1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1|22|307.434|2.3934|50.72|4|2|0.6666666666666666|11|2|1|22|2|0.6164391834948149|0.3765656135845278|2.580620969049044|-0.5636137938509302|1|0|False|1|1
2372|1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol|COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC|25|345.43900000000014|2.584220000000001|59.95|5|2|0.4|10|2|2|25|2|0.6483269657629404|0.6141902840923825|2.36992982172222|-0.5778436728066225|1|0|False|1|1
2374|2,5-ditert-butylbenzene-1,4-diol|CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O|16|222.328|3.692800000000003|40.46|2|2|0.5714285714285714|0|1|1|16|0|0.6571154806975309|0.235267519823107|2.379166422253091|0.4753723204218374|1|0|False|1|1
2375|N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide|CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1|29|430.3790000000001|2.8795800000000007|107.26|5|2|0.2222222222222222|5|2|2|29|2|0.5604120760868545|0.8347755499712758|2.952675484948076|-1.6362934377686478|1|0|False|1|1
2376|6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one|CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3|27|367.3570000000002|2.5847|66.46000000000001|7|0|0.35|1|6|2|27|4|0.7179051230598081|0.4523127315436128|3.599144875383649|1.414898214351326|1|0|False|1|1
2377|4-(2-benzylphenoxy)-N-methylbutan-1-amine|CNCCCCOc1ccccc1Cc1ccccc1|20|269.388|3.655800000000003|21.26|2|1|0.3333333333333333|8|2|2|20|0|0.7385025989589167|0.3764238825875253|1.7065356128621012|-0.279390567332385|1|0|False|1|1
2378|1-[phenyl-(4-phenylphenyl)methyl]imidazole|c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1|24|310.40000000000003|5.187800000000005|17.82|2|0|0.0454545454545454|4|4|4|24|2|0.5071355444295608|0.3109474584115815|2.3298781826016857|-0.6704756006495042|0|0|False|1|1
2382|2-(N-(4-methylphenyl)sulfonyl-2-phenylanilino)acetic acid|Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2-c2ccccc2)cc1|27|381.4530000000001|3.941920000000003|74.68|3|1|0.0952380952380952|6|3|3|27|0|0.7017072068619248|0.7703223836738804|1.9652743424048216|-1.1412656943817334|1|0|False|1|1
2390|N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide|N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCc1ccccc1|22|294.31|2.32118|93.35|4|3|0.0588235294117647|4|2|2|22|0|0.4580872044365475|0.6474224015236562|2.072974970089984|-0.4969032761467817|1|0|True|1|1
2392|4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol|CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1|32|424.5080000000001|4.230600000000002|84.07|5|3|0.2|3|6|5|32|0|0.4036681383375293|0.5843502046889099|2.4403329371586207|-0.774958137600622|1|1|False|1|1
2396|3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione|CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21|31|412.49300000000017|3.6415000000000015|70.13|4|2|0.2|6|5|4|31|0|0.4752091486248622|0.8175436630059009|2.537865155633513|-0.5906210334255998|1|0|False|1|1
2397|3-(1H-indol-3-yl)-4-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-3-yl]pyrrole-2,5-dione|CN1CCCC1CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21|33|438.5310000000002|4.174100000000003|70.13|4|2|0.2592592592592592|5|6|4|33|2|0.4595819223486253|0.8229279760046309|3.1124739240097856|-0.2906152143456909|1|1|False|1|1
2398|3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione|NCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21|29|384.43900000000014|3.0386000000000006|92.91|4|3|0.1304347826086956|5|5|4|29|0|0.4618567714706787|0.7100343425192276|2.5158825039388084|-0.3308441362119069|1|0|False|1|1
2399|3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione|O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12|25|327.3430000000001|3.216400000000001|77.75|2|3|0.0|2|5|4|25|0|0.4943855376376712|0.4122997049071826|2.334911510149245|0.1227523586673279|1|0|False|1|1
2400|3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione|CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O|26|341.3700000000001|3.558600000000001|68.96000000000001|2|2|0.0476190476190476|2|5|4|26|0|0.547464293679193|0.460265983525027|2.3816996433098137|0.0015963742208923|1|0|False|1|1
2401|3-(1H-indol-3-yl)-4-[1-(2-piperidin-2-ylethyl)indol-3-yl]pyrrole-2,5-dione|O=C1NC(=O)C(c2cn(CCC3CCCCN3)c3ccccc23)=C1c1c[nH]c2ccccc12|33|438.53100000000006|4.222000000000002|78.92|4|3|0.2592592592592592|5|6|4|33|2|0.4083391139572078|0.7476273612372679|3.1593120782524498|-0.0831449191320303|1|1|False|1|1
2402|3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione|O=C1NC(=O)C(c2cn(CCCN3CCNCC3)c3ccccc23)=C1c1c[nH]c2ccccc12|34|453.5460000000001|2.985100000000001|82.16|5|3|0.2592592592592592|6|6|4|34|0|0.3922313554212783|0.7805415879647528|2.6741698616537857|-0.6104503737165529|1|0|False|1|1
2403|3-[1-(3-aminopropyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione|Cn1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)c2ccccc21|30|398.4660000000001|3.0490000000000013|82.04999999999998|5|2|0.1666666666666666|5|5|4|30|0|0.5071188126322232|0.8314864800993838|2.55639549964338|-0.4472517875457633|1|0|False|1|1
2404|3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione|Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)c2ccccc21|32|424.5040000000002|3.2213000000000003|82.04999999999998|5|2|0.2307692307692307|3|6|4|32|2|0.4956419159518426|0.7828744078186407|3.256858626024325|-0.1562247844355687|1|0|False|1|1
2405|1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol|CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1|23|325.449|2.3659|59.95|5|2|0.6666666666666666|12|1|1|23|2|0.5778484804828311|0.4104298239419622|2.6085731323547314|-0.8616437546799027|1|0|False|1|1
2406|2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol|Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O|19|356.057|5.862600000000001|40.46|3|2|0.0|2|2|2|19|0|0.7079213197705982|0.523276252481426|2.522959350764337|-0.4526807022490106|0|0|False|1|1
2407|2,4-dichloro-6-(3,5-dichloro-2-oxidophenyl)sulfanylphenolate|[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]|19|354.0410000000001|4.598600000000001|46.12|3|0|0.0|2|2|2|19|0|0.7921066361068758|0.448148827724225|3.497983785153476|-0.7542222086662682|1|0|False|1|1
2408|6-chloro-3a-hydroxy-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one|O=C1c2cc(Cl)ccc2N=C2N(c3ccccc3)CCC12O|22|312.75600000000014|3.207700000000003|52.900000000000006|4|1|0.1764705882352941|1|4|2|22|2|0.8794419930851372|0.5724636641872194|3.166465988545676|-0.0509267082983181|1|0|False|1|1
2409|3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one|CC=C(C)C=C1CN=C2N(c3ccccc3)CCC2(O)C1=O|22|296.37|2.501600000000001|52.9|4|1|0.3333333333333333|2|3|1|22|2|0.8531778098179991|0.4253457618494025|3.721414517436141|0.6199250095100317|1|0|False|1|1
2413|9b-(3-methylphenyl)-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one|Cc1cccc(C23SCCN2C(=O)c2ccccc23)c1|20|281.38|3.398720000000002|20.31|2|0|0.2352941176470588|1|4|2|20|2|0.798241859112915|0.2594353465102639|2.9980514923054926|-0.277210131122115|1|0|False|1|1
2415|2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-morpholin-4-ylethanone|COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1|30|426.9000000000001|3.701520000000002|60.77|5|0|0.3043478260869565|4|4|3|30|0|0.637831779074866|0.7579889534781916|2.262466068937286|-1.2407013257719004|1|0|False|1|1
2417|1-carbamimidoyl-N-[[1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide|N=C(N)N1CCCC(C(=O)NCC2CCCN2C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3c2)C1|37|530.6510000000002|0.1916700000000035|168.92|6|5|0.48|8|4|2|37|6|0.2396729454129623|0.3263959684667089|3.547824979949538|-1.119950998118865|0|0|False|1|1
2418|3-fluoro-4-[[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]benzoic acid|CC1(C)CCC(C)(C)c2cc(C(O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21|29|399.46200000000016|4.545000000000004|86.63000000000001|3|3|0.391304347826087|4|3|2|29|2|0.7041963192338914|0.6275486969842186|2.9572123711388087|-0.3453498556139206|1|0|False|1|1
2419|8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione|COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1|28|385.50800000000027|2.5266|53.09|5|0|0.6363636363636364|5|4|1|28|0|0.7293268770503469|0.4700079865069262|2.824431983103389|-0.8720369817598072|1|0|False|1|1
2422|3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol|CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21|25|340.4310000000001|2.8136000000000005|87.89|7|3|0.3888888888888889|8|3|3|25|0|0.5466156280785328|0.6494210366829203|2.3777223900227966|-0.8941097853541238|1|0|False|1|1
2426|4-N-(3-bromophenyl)quinazoline-4,6,7-triamine|Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N|20|330.1890000000001|3.300300000000001|89.85|5|3|0.0|2|3|3|20|0|0.6273946826021185|0.6814933531697042|2.298904459359047|-1.2177726417355803|1|0|False|1|1
2427|N-(3-bromophenyl)-3-methylimidazo[4,5-g]quinazolin-8-amine|Cn1cnc2cc3c(Nc4cccc(Br)c4)ncnc3cc21|22|354.21100000000007|4.022600000000002|55.63|5|1|0.0625|2|4|4|22|0|0.5907366330453317|0.6560453314368564|2.409330568725217|-1.3347168610242135|1|0|False|1|1
2428|N-(3-bromophenyl)-1H-imidazo[4,5-g]quinazolin-8-amine|Brc1cccc(Nc2ncnc3cc4nc[nH]c4cc23)c1|21|340.184|4.012200000000001|66.49000000000001|4|2|0.0|2|4|4|21|0|0.5785608229687813|0.6523766607033178|2.4087264988440804|-1.3596128587778762|1|0|False|1|1
2429|1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine|CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(Br)cc1|22|370.251|1.830700000000001|98.46|7|2|0.4285714285714285|6|2|1|22|0|0.7448109410016609|0.477434669081194|2.7718958666445133|-0.2807956256876682|1|0|False|1|1
2431|(2-bromophenyl)methyl-ethyl-dimethylazanium|CC[N+](C)(C)Cc1ccccc1Br|13|243.168|3.0454000000000017|0.0|0|0|0.4545454545454545|3|1|1|13|0|0.7156100675468327|0.2027109223432291|2.51002656319564|-0.4466004899337923|1|0|False|1|1
2435|5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine|Brc1c(NC2=NCCN2)ccc2nccnc12|17|292.14000000000004|1.7634|62.2|5|2|0.1818181818181818|1|3|2|17|0|0.8405283183567285|0.5972608011489865|2.8483911972251708|-0.6658933592443|1|0|False|1|1
2436|sodium;2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate|CC(Cc1ccc(OCC(=O)[O-])cc1)NCC(O)c1cccc(Cl)c1|25|362.8330000000001|1.7228999999999997|81.62|5|2|0.3157894736842105|9|2|2|25|4|0.709540187423795|0.7058883164652984|3.114853193261009|-0.78977072021844|1|0|False|1|1
2437|2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid|CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cccc(Cl)c1|25|363.841|3.0576000000000016|78.79|4|3|0.3157894736842105|9|2|2|25|4|0.6378199085462228|0.6282185058676701|2.71977297348079|-0.7471396173354798|1|0|False|1|1
2438|3-(1-methylpiperidin-4-yl)-1H-indol-5-ol|CN1CCC(c2c[nH]c3ccc(O)cc23)CC1|17|230.311|2.6827000000000005|39.260000000000005|2|2|0.4285714285714285|1|3|2|17|0|0.7902785359195582|0.3444842868043472|2.213646487649033|-0.0161993685582705|1|0|False|1|1
2440|2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenoxy]propyl]pentanedioic acid|COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(CCC(=O)O)C(=O)O)c1Br|31|497.3460000000003|2.7275|170.87999999999997|8|4|0.4|12|2|2|31|2|0.3196952307293588|0.2709802331264672|3.166215462304561|0.2363250363581323|0|0|False|1|1
2441|7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1|19|316.158|2.6336000000000004|54.35|3|1|0.0714285714285714|1|3|2|19|0|0.8791762540409915|0.4951566677662711|2.47256670576228|-0.6254452599259578|1|0|False|1|1
2442|2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline|CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1|18|376.13600000000025|4.558300000000004|29.26|2|1|0.5714285714285714|3|2|1|18|0|0.784348333258534|0.3031639931712576|2.377762195222685|-1.036707499990139|1|0|False|1|1
2444|2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1|20|334.257|4.116700000000003|12.47|2|0|0.2941176470588235|6|2|2|20|2|0.7880221004554364|0.3123448163334784|2.3822682590233466|-0.7123628100053448|1|0|False|1|1
2445|6-(bromomethylidene)-3-naphthalen-1-yloxan-2-one|O=C1OC(=CBr)CCC1c1cccc2ccccc12|19|317.182|4.496700000000003|26.3|2|0|0.1875|1|3|2|19|2|0.7241334783871272|0.2859246742815929|3.1586071193389804|0.5226483885288792|1|0|False|1|1
2446|4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide|CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC|20|344.2530000000001|2.1115|67.59|4|2|0.5|7|1|1|20|0|0.7437763293597593|0.5518242809771257|2.2049593851350267|-1.2875494107505052|1|0|False|1|1
2448|4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1|26|420.3220000000002|4.534700000000004|40.540000000000006|3|1|0.3809523809523809|6|3|2|26|0|0.6983745555932223|0.639920117973364|2.172921173455345|-0.8375240503382846|1|0|False|1|1
2449|7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid|CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O|26|354.446|4.610000000000003|71.44|3|1|0.4090909090909091|8|2|1|26|2|0.546478032086406|0.4674488954228847|2.901580447706964|0.6999435188200464|1|0|True|1|1
2451|4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene|Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2|22|393.69700000000006|4.404120000000002|43.07|5|0|0.1333333333333333|1|4|3|22|0|0.6146348588152641|0.5609955146717301|2.835448631912032|-1.005350625937677|1|0|False|1|1
2453|5,7-dibromoquinolin-8-ol|Oc1c(Br)cc(Br)c2cccnc12|13|302.95300000000003|3.4654000000000007|33.120000000000005|2|1|0.0|0|2|2|13|0|0.8082087344685511|0.3389074615757837|2.306282057701134|-0.3023154346141|1|0|False|1|1
2455|N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide|Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1|28|421.326|4.322120000000002|72.7|6|1|0.2|3|3|3|28|0|0.639651806464002|0.8174113250146043|2.610594589197076|-2.237983259422064|1|0|False|1|1
2456|4-methyl-N-phenylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1|17|247.31900000000005|2.795820000000001|46.17|2|1|0.0769230769230769|3|2|2|17|0|0.9061288808931331|0.4191762567955556|1.3737002356867103|-1.6608219260560473|1|0|False|1|1
2458|3-(2-methylbut-3-en-2-yl)-3-(4-methylpent-3-enyl)-1H-quinoline-2,4-dione|C=CC(C)(C)C1(CCC=C(C)C)C(=O)Nc2ccccc2C1=O|23|311.42500000000007|4.766400000000004|46.17|2|1|0.4|5|2|1|23|2|0.6288508838664553|0.3461376992644315|3.5402728687070875|1.7508566479936434|1|0|False|1|1
2463|N-(4-methylpent-3-en-2-ylideneamino)phthalazin-1-amine|CC(C)=CC(C)=NNc1nncc2ccccc12|18|240.31000000000003|3.3838000000000017|50.17|4|1|0.2142857142857142|3|2|2|18|0|0.6605656276883497|0.6072943495398888|2.720193706534902|-0.8419979603370666|1|0|False|1|1
2465|1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol|CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1|23|323.4330000000001|2.3722000000000003|59.95|5|2|0.6666666666666666|8|2|1|23|4|0.7690235583038361|0.5347978863454005|2.8994522795087505|-0.33640856893519|1|0|False|1|1
2466|2-(4-butoxyphenyl)-N-hydroxyacetamide|CCCCOc1ccc(CC(=O)NO)cc1|16|223.272|1.9134|58.56|3|2|0.4166666666666667|6|1|1|16|0|0.4397844589807558|0.4092273364952957|1.7345853984252546|-0.6145162846017312|1|0|False|1|1
2467|4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one|COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1|22|307.39|2.771100000000001|48.0|5|0|0.5882352941176471|8|2|1|22|0|0.6911954195243533|0.4159143861230516|2.0478084688492864|-0.2405255306340409|1|0|False|1|1
2471|3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid|CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1|25|364.42300000000006|3.036500000000001|118.71999999999998|5|3|0.2352941176470588|8|2|2|25|0|0.6195581690411603|0.6851893760671163|2.158352239521125|-0.9688032827421718|1|0|False|1|1
2472|1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one|CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1|27|373.45700000000016|2.068|93.81000000000002|7|1|0.5263157894736842|5|3|2|27|0|0.8572261348664234|0.6701661675927449|2.271850050906848|-1.1408402997705596|1|0|False|1|1
2473|2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile|CC(C)(C)NCC(O)COc1ccccc1C#N|18|248.326|1.68608|65.28|4|2|0.5|5|1|1|18|2|0.8318619509294591|0.4907183125155948|2.5998255612754804|-1.113518643262143|1|0|False|1|1
2474|1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide|CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C|21|288.43500000000006|3.8965400000000026|32.34|2|1|0.6111111111111112|5|2|1|21|2|0.8910127130247419|0.3080781424725116|2.374678633985166|-1.3638314219345862|1|0|False|1|1
2475|1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol|Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1|18|271.788|2.776220000000001|41.49|3|2|0.5714285714285714|5|1|1|18|2|0.8653199124624731|0.3974436550818579|2.5103579199881967|-1.0273497223739207|1|0|False|1|1
2477|8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione|O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1|28|385.5120000000001|2.0882|69.64000000000001|6|0|0.7142857142857143|6|4|1|28|0|0.551662995519089|0.4612776751376758|2.9974214973831472|-1.104169623181647|1|0|False|1|1
2483|1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one|O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1O|20|272.256|2.4051000000000005|97.99|5|4|0.0|3|2|2|20|0|0.3905384760274634|0.4799115169422181|2.2249910401466817|0.95551254023615|1|0|True|1|1
2484|1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine|CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12|24|317.476|5.769300000000006|3.24|1|0|0.3043478260869565|4|3|3|24|0|0.5902547919222657|0.4009228444310396|1.8166536184696565|-1.1595319369356083|0|0|False|1|1
2491|1-[4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea|CC(C=Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O|23|316.33200000000005|3.789600000000002|75.78999999999999|3|2|0.1176470588235294|5|2|2|23|2|0.6506683179429368|0.6626098966576687|2.842103661200884|-0.2124647200525826|1|0|False|1|1
2494|4-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide|C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1C|32|435.6120000000002|4.5442000000000045|47.02|4|1|0.4444444444444444|8|3|2|32|6|0.6184486390721438|0.7512025469043876|3.5089103215725963|-0.6504749578389312|1|0|False|1|1
2497|1-[14-(4-amino-2-methylquinolin-1-ium-1-yl)tetradecyl]-2-methylquinolin-1-ium-4-amine|Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21|38|512.7860000000004|7.730640000000008|59.8|2|2|0.4705882352941176|15|4|4|38|0|0.1264226176088956|0.415458123467867|2.881291987667531|-0.0406242688158236|0|1|False|1|1
2507|8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one|O=C1N2C=C(c3ccc(O)cc3)N=C(Cc3ccccc3)C2=NC1(Cc1ccc(O)cc1)OO|34|455.4700000000002|3.762800000000002|114.95000000000002|7|3|0.1153846153846153|6|5|3|34|2|0.3867400611311152|0.6946647979321193|3.719046486733269|0.2813066390236176|1|0|False|1|1
2520|2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile|COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC|33|454.6110000000002|5.093080000000005|63.95|6|0|0.5185185185185185|13|2|2|33|2|0.4199048761764639|0.5027742150388295|2.9410484273910207|-0.0737023049674999|0|0|False|1|1
2528|3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid|CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I|21|627.9420000000001|3.1397000000000013|86.71000000000001|3|2|0.25|3|1|1|21|0|0.5047465616448636|0.4439843998553885|3.032906900548279|-0.5830620309618999|0|0|False|1|1
2530|3-hydroxy-4-[(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid|Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1|25|358.37500000000006|4.221520000000003|119.55|6|3|0.0588235294117647|3|3|3|25|0|0.478114246242479|0.6684049726949899|2.638326152564602|-0.4647990416322081|1|0|True|1|1
2535|3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one|COc1ccc(C(=O)C=Cc2ccc(O)c(O)c2)c(O)c1|21|286.283|2.7081000000000017|86.99000000000001|5|3|0.0625|4|2|2|21|0|0.4567799438107856|0.6740640936222261|2.127658739795565|0.6709989464174857|1|0|True|1|1
2538|19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione|CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1|26|348.35800000000006|2.0796|81.42|6|1|0.25|1|5|3|26|2|0.5327639891125654|0.6564569549271994|3.1755009595514183|1.014891878967411|1|0|False|1|1
2541|2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid|CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1|33|440.4630000000001|4.028600000000002|118.81|7|2|0.125|7|5|5|33|0|0.3921160309263102|0.550362397355582|2.505239603090427|-0.9610564900435422|1|1|False|1|1
2542|2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)-5-pentylbenzene-1,3-diol|C=C(C)C1CC=C(C)CC1c1c(O)cc(CCCCC)cc1O|23|314.469|5.846500000000006|40.46|2|2|0.5238095238095238|6|2|1|23|4|0.5107748679217478|0.3421410632397724|3.5377604113768832|1.651232430193743|0|0|False|1|1
2543|6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol|CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2|23|310.437|5.727820000000007|29.46|2|1|0.4285714285714285|4|3|2|23|0|0.7309131417504726|0.4248170098486247|2.464215734512296|1.1940326235643524|0|0|False|1|1
2548|N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide|COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O|22|305.418|3.789600000000003|58.56|3|2|0.5|9|1|1|22|0|0.5388605597174689|0.389898239960093|2.189966988964814|0.5375416998546819|1|0|False|1|1
2554|benzo[b][1]benzazepine-11-carboxamide|NC(=O)N1c2ccccc2C=Cc2ccccc21|18|236.274|3.3872000000000018|46.330000000000005|1|1|0.0|0|3|2|18|0|0.7483634501218209|0.2871818996267963|2.259747378654636|-0.1328891666302055|1|0|False|1|1
2555|3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide|NC(=O)N1c2ccccc2C2OC2c2ccccc21|19|252.273|3.0294000000000016|58.86000000000001|2|1|0.1333333333333333|0|4|2|19|4|0.732474562069225|0.3693642599158512|3.118624946562932|0.1684841036826052|1|0|False|1|1
2557|(3,6-dihydroxy-1-methyl-2,3-dihydroindol-5-yl)iminourea|CN1CC(O)c2cc(N=NC(N)=O)c(O)cc21|17|236.231|1.0377999999999998|111.51|5|3|0.3|1|2|1|17|2|0.6321022073753176|0.3442071426848392|3.899995739716437|0.3292630396031705|1|0|True|1|1
2560|6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O|26|378.4060000000001|0.4864999999999999|124.01|5|3|0.4117647058823529|5|3|1|26|8|0.5029511300621745|0.4771258852110369|3.5998200449179283|0.6222957363924463|1|0|False|1|1
2564|2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1|20|290.794|3.4026000000000023|25.36|3|0|0.3125|6|2|2|20|2|0.8151739333124051|0.4259625428921327|2.6084196760273954|-1.3299310099130952|1|0|False|1|1
2570|4-(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)benzoic acid|CC1(C)N(O)C(c2ccc(C(=O)O)cc2)=[N+]([O-])C1(C)C|20|278.308|1.9037|86.83999999999999|4|2|0.4285714285714285|2|2|1|20|0|0.6370654817075997|0.4382090266275618|2.864978813142917|0.5538980854430601|1|0|False|1|1
2575|6-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2C1C(=O)O|35|494.5690000000003|2.4962|113.01|6|2|0.3846153846153846|6|5|2|35|8|0.2745808078608742|0.7862941940516053|3.791484147285981|0.2516963267033029|1|0|False|1|1
2577|5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide|CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O|18|257.265|0.8136999999999999|83.96000000000001|4|2|0.5454545454545454|5|1|1|18|0|0.7655989142058965|0.4903863714048522|2.411544154406359|-0.961152553561322|1|0|False|1|1
2580|1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide|NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1|33|446.6390000000002|4.119200000000003|52.81000000000001|4|1|0.5357142857142857|6|5|2|33|0|0.7253072770707405|0.804279562380338|2.584673717880277|-0.6464122839468364|1|1|False|1|1
2581|2-(6-chloro-9H-carbazol-2-yl)propanoic acid|CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12|19|273.719|4.162600000000002|53.09|1|2|0.1333333333333333|2|3|3|19|2|0.7364039910992084|0.3865432837827678|2.5369618838197834|-0.0819355643257947|1|0|False|1|1
2583|5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one|CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2|21|292.379|1.6990999999999998|70.58999999999999|4|3|0.5625|5|2|1|21|2|0.7723075202218123|0.4698576246320348|2.875903455277257|-0.3420804889452271|1|0|False|1|1
2585|1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol|COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12|30|406.482|3.738000000000002|75.74000000000001|5|3|0.25|10|4|4|30|2|0.3499607634429391|0.587747624649341|2.6447629428183888|-0.1248770326460523|1|0|False|1|1
2591|5-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione|COCC1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2|22|324.35800000000006|0.6209|92.78|5|1|0.4285714285714285|4|3|1|22|2|0.8197348006636304|0.5180045891747012|2.8858776260884618|-0.9179772046069408|1|0|False|1|1
2596|6-bromo-7-(methylamino)isoquinoline-5,8-dione|CNC1=C(Br)C(=O)c2ccncc2C1=O|15|267.082|1.2865|59.06|4|1|0.1|1|2|1|15|0|0.832401650682995|0.3848327667727401|2.783431805483092|0.4670805763282133|1|0|True|1|1
2597|6-chloro-7-(methylamino)isoquinoline-5,8-dione|CNC1=C(Cl)C(=O)c2ccncc2C1=O|15|222.631|1.1304|59.06|4|1|0.1|1|2|1|15|0|0.7740317503819848|0.365978757939791|2.6765867773405034|0.10251750246988|1|0|True|1|1
2598|7-(2-hydroxyethylamino)isoquinoline-5,8-dione|O=C1C=C(NCCO)C(=O)c2cnccc21|16|218.212|-0.0736000000000002|79.29|5|2|0.1818181818181818|3|2|1|16|0|0.7418016557192315|0.443501241543323|2.627056167656024|0.7766901161521872|1|0|True|1|1
2600|5-(2-hydroxyethylamino)-7-methyliminoisoquinolin-8-one|CN=C1C=C(NCCO)c2ccncc2C1=O|17|231.255|0.2714999999999999|74.58000000000001|5|2|0.25|3|2|1|17|0|0.7827643928879593|0.4531495425895095|3.076506004917479|0.225278280078753|1|0|True|1|1
2601|2-[5-[(4-ethoxycarbonylphenyl)diazenyl]-2-hydroxyphenyl]acetic acid|CCOC(=O)c1ccc(N=Nc2ccc(O)c(CC(=O)O)c2)cc1|24|328.324|3.6114000000000015|108.55|6|2|0.1764705882352941|6|2|2|24|0|0.6216864093385269|0.728163409358258|2.332170117422855|-0.1393700951301041|1|0|True|1|1
2602|N-hydroxy-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide|O=C(C=Cc1cccc(C(=O)NO)c1)NO|16|222.2|0.3242|98.66|4|4|0.0|3|1|1|16|0|0.3361079172241037|0.2980944021075629|2.193178195628052|-0.2052402235494062|1|0|False|1|1
2603|2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile|N#CC(C#N)=NNc1cccc(Cl)c1|14|204.62|2.15506|71.97|4|1|0.0|2|1|1|14|0|0.5927430812622791|0.4031732764873963|2.6332581004850386|-1.5208135716875069|1|0|True|1|1
2604|3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoic acid|N#CC(=Cc1cc2c3c(c1)CCCN3CCC2)C(=O)O|20|268.31599999999986|2.37698|64.33|3|1|0.375|2|3|1|20|0|0.6603840449284275|0.3684080175609565|2.5627562812213966|-0.586862780997155|1|0|True|1|1
2605|6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid|CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21|29|386.4910000000001|6.118000000000006|54.370000000000005|2|1|0.3076923076923077|3|4|3|29|0|0.5519232901208704|0.5529878674422901|2.361137229213533|0.2975350579009828|0|0|False|1|1
2607|3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one|O=C1Nc2ccccc2C1=Cc1c(Cl)[nH]c2ccccc12|21|294.741|4.314000000000002|44.89|1|2|0.0|1|4|3|21|0|0.6452744332691481|0.353323502465604|2.346747277430909|-0.2254353303064285|1|0|True|1|1
2608|4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide|Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1|18|265.298|0.4497999999999998|123.98999999999998|6|3|0.0|3|2|2|18|0|0.7397177269292535|0.5206652106911607|2.161717887530376|-1.325778180410094|1|0|False|1|1
2609|7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1|24|367.814|0.6213000000000004|112.73|5|3|0.2666666666666666|4|3|1|24|6|0.672381193775388|0.4756261798168061|3.460775309465099|0.0931703745913625|1|0|False|1|1
2610|7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1|25|363.3950000000001|0.150500000000001|132.96|6|4|0.3125|4|3|1|25|6|0.5597037383059922|0.3238930581381565|3.4975956133094783|0.4846499354825561|1|0|False|1|1
2611|8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12|28|416.5040000000001|1.0169|90.59|5|2|0.2631578947368421|6|4|2|28|4|0.5420378174060003|0.8366777965643445|3.559615628120656|-0.5351582539046428|1|0|False|1|1
2612|3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1|26|396.4460000000001|0.5923000000000007|113.01|7|2|0.375|6|3|1|26|4|0.5344806106940523|0.4608670429428406|3.349922380613963|-0.3655310947248998|1|0|False|1|1
2613|7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1|31|461.5050000000001|-1.5602999999999962|153.36999999999998|11|2|0.3333333333333333|7|4|2|31|6|0.3654633725515254|0.3693780997537376|3.9599591823111417|-1.1206225824564098|0|0|False|1|1
2614|7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1|31|462.5130000000001|-0.2255999999999989|150.54|10|3|0.3333333333333333|7|4|2|31|6|0.3718879665023989|0.3737714925310592|3.651199500613528|-1.0247409961954426|0|0|False|1|1
2615|7-[(2-formyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1|33|490.52300000000014|-0.0448999999999983|156.61|11|2|0.3157894736842105|9|4|2|33|6|0.2759695808750801|0.3247646299725716|3.873796070611526|-0.86757285722914|0|0|False|1|1
2616|3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1|28|423.4720000000001|0.4754000000000007|125.9|8|2|0.3529411764705882|7|3|1|28|4|0.3656398276309724|0.3957781786077206|3.405713897351428|-0.3186849854534785|1|0|False|1|1
2618|3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1|29|454.5190000000002|-0.6360799999999995|156.08999999999995|12|2|0.4285714285714285|7|4|2|29|4|0.4051904538567724|0.3538151260387385|3.715066208543949|-1.8467375542020896|0|0|False|1|1
2638|3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21|28|427.4600000000002|0.0985999999999999|148.26000000000002|8|3|0.375|7|3|1|28|4|0.4097813290259421|0.3348097064960868|3.7224689423064703|-0.1465031973958678|1|0|False|1|1
2646|7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1|27|389.4330000000001|0.7067000000000008|132.96|6|4|0.2777777777777778|5|3|1|27|6|0.5450750848987173|0.3434283374082273|3.694687613032249|0.6696068349912556|1|0|False|1|1
2649|3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3SC2)cc1|36|533.5640000000002|-0.5592999999999972|188.05|7|4|0.2272727272727272|8|4|2|36|6|0.1958614797585973|0.3534103813262049|3.972662552001321|-0.0326564720637666|0|0|False|1|1
2653|8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12|28|440.4920000000001|-0.9444999999999996|156.08999999999995|12|2|0.3846153846153846|7|4|2|28|4|0.404252135209041|0.3499397057662025|3.808264858889888|-1.8140086009219207|0|0|False|1|1
2655|7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1|25|383.41100000000006|-0.5557999999999992|147.20999999999998|9|3|0.3076923076923077|5|3|1|25|4|0.348318313238212|0.2815128612731202|3.867998391540992|-0.1362133843195519|1|0|False|1|1
2662|4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide|Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1|26|381.3790000000001|3.5139200000000006|77.98|4|1|0.1176470588235294|3|3|3|26|0|0.7541053298167572|0.8201131664187977|2.144357116765935|-1.5664172517550656|1|0|False|1|1
2663|3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea|CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1|27|379.5010000000002|2.8907000000000007|90.9|5|3|0.6|9|1|1|27|2|0.5740604449563793|0.4617052251342419|2.793504032757381|-1.2180308351619695|1|0|False|1|1
2665|1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol|CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21|34|466.6220000000003|4.640400000000005|63.19000000000001|6|2|0.5714285714285714|6|5|2|34|8|0.6467625697996854|0.8236022553989507|3.9861443180936655|1.2192748403181295|1|1|False|1|1
2666|7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1|24|347.3960000000001|0.4449000000000012|112.73|5|3|0.3125|4|3|1|24|6|0.6816125812503079|0.4652452624797327|3.3644753094650985|0.2652485662686625|1|0|False|1|1
2670|3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)C2SC1|26|395.4380000000001|-0.7423999999999975|115.84|8|1|0.375|6|3|1|26|4|0.4980041836349446|0.3839140492601169|3.7230069959985777|-0.5147360542868228|1|0|False|1|1
2672|3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1|28|422.4640000000001|-0.8592999999999977|128.73000000000002|9|1|0.3529411764705882|7|3|1|28|4|0.3389583327822128|0.3314940400594927|3.750099696167995|-0.4572324479038355|1|0|False|1|1
2676|7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid|COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1|33|459.5580000000002|4.8807000000000045|99.88|5|3|0.4615384615384615|11|2|2|33|4|0.442845274404938|0.5847358662562495|3.579615332399761|0.3320979050462879|1|0|False|1|1
2678|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid|O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1|27|388.8950000000002|3.148200000000002|53.010000000000005|4|1|0.3809523809523809|8|3|2|27|2|0.7038936958101741|0.7484886097608765|2.4763029972544217|-1.2112370839107784|1|0|False|1|1
2680|3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid|NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1|22|305.374|2.3743000000000007|89.62000000000002|4|2|0.5294117647058824|6|2|1|22|0|0.6218662171968321|0.5326516430686223|2.072220131380305|-0.1476244909949136|1|0|False|1|1
2685|2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide|Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1|35|494.4700000000003|2.3187|131.86|8|4|0.3043478260869565|11|3|3|35|2|0.3009485979967897|0.3346357946647346|3.1503394176103523|-0.7655331316647224|1|0|False|1|1
2687|4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one|CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12|20|279.34|0.984|90.14|4|4|0.5|5|2|2|20|2|0.6566332091642487|0.4977711706354506|2.939373271905202|-0.4971471656067834|1|0|False|1|1
2688|7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one|O=C1CSC(c2ccccc2Cl)c2cc(Cl)ccc2N1|20|324.232|4.768100000000002|29.1|2|1|0.1333333333333333|1|3|2|20|2|0.8186673512454793|0.3516298700244951|2.8089897165132243|-0.9978283180159347|1|0|False|1|1
2689|4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline|CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1|24|334.3450000000001|3.2581000000000024|23.78|4|0|0.3529411764705882|1|4|3|24|0|0.6825124061934983|0.4438142135570878|2.36015791711219|-1.7674276660042043|1|0|False|1|1
2690|9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine|Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12|20|285.694|2.773100000000001|82.24|6|1|0.0|1|4|4|20|0|0.5813090016160568|0.5496325166375754|2.4233110208556283|-2.00566006278347|1|0|False|1|1
2692|2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol|OCC1OC(n2cnc3c(NC4CCCCC4)ncnc32)C(O)C1O|25|349.391|0.1823999999999997|125.55|9|4|0.6875|4|4|2|25|8|0.6159788777392491|0.3159276450227561|3.558290472949592|0.6102044159291757|1|0|False|1|1
2701|(1,2-dimethoxyphenanthro[2,1-f][1,3]benzodioxol-12-yl)azanium|COc1ccc2c(cc([NH3+])c3c4cc5c(cc4ccc23)OCO5)c1OC|26|348.37800000000016|3.765500000000001|64.56000000000002|4|1|0.1428571428571428|2|5|4|26|0|0.560251145137379|0.6467085042322166|2.865654104848275|0.6099273598188115|1|0|False|1|1
2702|1,2-dimethoxyphenanthro[2,1-f][1,3]benzodioxol-12-amine|COc1ccc2c(cc(N)c3c4cc5c(cc4ccc23)OCO5)c1OC|26|347.3700000000001|4.474300000000003|62.94000000000001|5|1|0.1428571428571428|2|5|4|26|0|0.4279565559739715|0.668247842037174|2.4685482586944296|0.6078256447567078|1|0|False|1|1
2703|1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium|COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC|26|348.37800000000016|3.7166000000000032|40.8|4|0|0.1904761904761904|2|5|4|26|0|0.4089405268923715|0.4887245920117669|2.686769181771353|0.95721473158585|1|0|False|1|1
2708|4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid|O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1|19|304.217|3.377900000000002|40.54|2|1|0.5|9|1|1|19|0|0.7110607782360152|0.2860792910147992|2.20076708575964|-0.3140929090243315|1|0|True|1|1
2710|1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine|CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1|21|300.8330000000001|3.6768000000000014|6.48|2|0|0.3333333333333333|3|3|2|21|2|0.853074635255455|0.2068744847909295|2.1878349637348826|-1.1911684919649002|1|0|False|1|1
2712|7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine|CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1|21|299.761|1.8492|48.19|3|1|0.125|1|3|2|21|0|0.8734531270112921|0.4680383014387991|3.037243620432169|-0.448134971782824|1|0|False|1|1
2717|2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one|CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1|17|273.741|1.6155000000000002|54.45|3|0|0.3636363636363636|1|2|1|17|2|0.7812058854471292|0.2770840983530743|3.1331385490809858|-0.7362728445059883|1|0|False|1|1
2719|4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine|CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12|22|319.88000000000005|4.810600000000004|28.16|3|1|0.5|8|2|2|22|2|0.75641175721287|0.5193199580384674|2.670786229594949|-1.2683718846651864|1|0|False|1|1
2721|1-[2-chloro-1,2-bis(4-methoxyphenyl)ethenyl]-3-methoxybenzene|COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2cccc(OC)c2)cc1|27|380.8710000000001|5.867800000000005|27.69|3|0|0.1304347826086956|6|3|3|27|0|0.5005017670153243|0.5217989780063623|2.0024989888110483|-0.2787032147104036|0|0|False|1|1
2722|5,7-dichloroquinolin-8-ol|Oc1c(Cl)cc(Cl)c2cccnc12|13|214.051|3.2472000000000003|33.120000000000005|2|1|0.0|0|2|2|13|0|0.7295228001546941|0.3081594540362914|2.070312826931904|-0.8637858799497231|1|0|False|1|1
2725|3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine|CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1|19|274.795|3.818600000000002|16.130000000000003|2|0|0.3125|5|2|2|19|2|0.8240069237957237|0.307716642753065|2.4708648349566964|-1.3797422442355214|1|0|False|1|1
2726|3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21|21|318.8730000000001|4.894400000000004|6.48|3|0|0.2941176470588235|4|3|2|21|0|0.7918053413291345|0.2728963196694881|2.1401928512014|-1.5376475408819954|1|0|False|1|1
2727|1-(4-chlorophenyl)sulfonyl-3-propylurea|CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1|17|276.745|1.7379|75.27000000000001|3|2|0.3|4|1|1|17|0|0.8794576573550539|0.4299077746084188|1.7986649095997524|-1.741184358018871|1|0|False|1|1
2729|3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine|CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21|21|315.869|5.188000000000004|3.24|2|0|0.2222222222222222|3|3|2|21|0|0.6542213588943051|0.4143348432427319|2.4313820819706304|-0.8304746205470428|0|0|True|1|1
2732|2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide|NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl|22|338.77200000000005|0.9242|109.49|4|3|0.0714285714285714|2|3|2|22|2|0.7560395435859315|0.562109051409635|3.054616428106116|-0.6402504571756727|1|0|False|1|1
2746|4-acetamido-N-(2-aminophenyl)benzamide|CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1|20|269.304|2.4795|84.22|3|3|0.0666666666666666|3|2|2|20|0|0.7482886963520322|0.5216089701853206|1.5456526085782514|-1.2925109842942502|1|0|False|1|1
2747|2-(2,2-diphenylcyclopropyl)-4,5-dihydro-1H-imidazole|c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1|20|262.35599999999994|2.994300000000001|24.39|2|1|0.2777777777777778|3|4|2|20|2|0.9032005021790172|0.3648783597115572|2.99544578938772|0.25218193182712|1|0|False|1|1
2749|6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one|Cc1cc(C2CCCCC2)n(O)c(=O)c1|15|207.273|2.4417199999999992|42.23|3|1|0.5833333333333334|1|2|1|15|0|0.7185665096760774|0.2929443569043862|2.550561690232488|0.3013328004671199|1|0|False|1|1
2750|5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione|CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1|23|333.4530000000002|3.9299000000000026|55.4|4|1|0.5555555555555556|5|3|1|23|2|0.8868585940971975|0.5259741371750091|2.9946889977393454|0.2928950856884695|1|0|False|1|1
2751|7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O|30|417.5060000000003|1.5955|99.18|6|2|0.5909090909090909|8|3|1|30|6|0.619939920109502|0.5335584319358428|3.4774448804592613|-0.15364998685922|1|0|False|1|1
2753|N-cyclohexyl-N-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanamide|CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1|25|342.43900000000025|3.478200000000002|62.4|3|1|0.5|6|3|2|25|0|0.8176642557899049|0.6645921977215302|2.2370396977151046|-1.0409961721399124|1|0|False|1|1
2754|6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one|O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1|27|369.4690000000002|3.464700000000001|81.93|6|1|0.6|7|4|2|27|0|0.755913406639335|0.7771342880231443|2.508630577222638|-1.520946922619974|1|0|False|1|1
2755|2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile|CC(C)NCC(O)c1ccc(N)c(C#N)c1|16|219.288|1.17188|82.07|4|3|0.4166666666666667|4|1|1|16|2|0.663846133148599|0.4200761507817914|2.862193943405437|-0.5703943116129685|1|0|False|1|1
2756|1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine|CN=C(NC#N)NCCSCc1nc[nH]c1C|17|252.347|0.5973999999999997|88.88999999999999|4|3|0.5|5|1|1|17|0|0.2346588097545297|0.4371631055322464|3.253857927994403|-1.641610231869812|1|0|True|1|1
2759|1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one|COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC|30|417.50600000000026|1.4922000000000002|71.55000000000001|6|0|0.5454545454545454|7|3|1|30|0|0.6263510139527446|0.4663991400416656|2.224903896991586|-0.7280301908538536|1|0|False|1|1
2760|1-benzhydryl-4-(3-phenylprop-1-enyl)piperazine|C(=CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1|28|368.5240000000002|5.150000000000005|6.48|2|0|0.2307692307692307|6|4|3|28|0|0.593592115259389|0.2652747767668317|2.2396586435637627|-0.3901108256542892|0|0|False|1|1
2761|1-benzhydryl-4-(3-phenylprop-2-enyl)piperazine|C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1|28|368.5240000000001|5.1070000000000055|6.48|2|0|0.2307692307692307|6|4|3|28|0|0.5966660766331066|0.2652872296775653|1.9848482040033204|-0.7413007921511678|0|0|False|1|1
2762|1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid|CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3|19|262.22099999999995|0.8432999999999997|90.65|6|1|0.25|2|3|2|19|0|0.8620783249551718|0.5669582131985204|2.426754603901875|-0.7356103236161894|1|0|False|1|1
2763|2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid|CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O|18|289.158|3.589800000000003|46.53|2|1|0.4615384615384615|4|2|1|18|2|0.8615348244596426|0.329431046080396|2.843706712950553|0.3847837938512111|1|0|False|1|1
2764|1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid|O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O|24|331.34700000000004|1.5833|74.57|5|2|0.4117647058823529|3|4|2|24|0|0.8932298763507215|0.7326194304210434|2.465200657032499|-0.7245167447374209|1|0|False|1|1
2765|2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole|c1ccc(C2CC2)c(OCC2=NCCN2)c1|16|216.284|1.9445|33.62|3|1|0.4615384615384615|4|3|1|16|0|0.8341683322879696|0.3386210639062979|2.418634891060279|-0.2797315227168562|1|0|False|1|1
2769|4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide|COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC|32|465.9530000000003|3.358100000000002|86.05|6|2|0.4347826086956521|9|3|2|32|4|0.4360349382366308|0.7111499229439381|3.107040402777008|-1.1324299927360346|1|0|False|1|1
2771|1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile|CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21|24|324.39900000000006|3.812980000000003|36.26|3|0|0.35|5|3|2|24|2|0.8388667572429985|0.4777420731321116|3.0953406260406|-0.473975771907225|1|0|False|1|1
2775|5,7-dimethoxychromen-2-one|COc1cc(OC)c2ccc(=O)oc2c1|15|206.197|1.8102|48.67|4|0|0.1818181818181818|2|2|2|15|0|0.7029061202023811|0.4441273415963931|1.938733118803917|0.5727831925321133|1|0|False|1|1
2776|N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide|CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1|24|381.23300000000006|4.0977000000000015|66.91|4|2|0.0555555555555555|3|3|3|24|0|0.6708460552127994|0.8252593095997872|2.4789558809130945|-1.216942098005942|1|0|False|1|1
2777|N-(4-morpholin-4-ylbutyl)-1-benzofuran-2-carboxamide|O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1|22|302.374|2.2749999999999995|54.71000000000001|4|1|0.4705882352941176|6|3|2|22|0|0.8318132308493862|0.7148937008931635|2.003640990322852|-1.5463022440515688|1|0|False|1|1
2780|4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide|COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1|26|373.8840000000002|3.3252000000000024|67.58999999999999|4|2|0.35|5|3|2|26|0|0.78874496828116|0.8050713672150156|1.983702254536425|-1.3929356883717727|1|0|False|1|1
2781|2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine|CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1|24|343.898|5.104400000000005|12.47|2|0|0.4285714285714285|6|3|2|24|4|0.7227145221154114|0.3155886783215537|3.0104067152072087|-0.4041848092010042|0|0|False|1|1
2782|1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole|Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1|23|325.843|4.333800000000003|21.06|3|0|0.3157894736842105|4|4|3|23|0|0.7114328092614037|0.4525246462431994|1.8298099087204385|-1.8836646020734875|1|0|False|1|1
2783|1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol|CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1|17|277.195|2.9971000000000005|58.28|3|3|0.5|3|1|1|17|2|0.7442931078481675|0.3643115143503418|2.848597624787887|-0.3247849838219764|1|0|False|1|1
2785|N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide|CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc1ccccn1|30|410.4740000000002|0.5152000000000017|108.47|5|2|0.3181818181818182|10|2|2|30|2|0.4384121302415471|0.6106717533896128|2.8330106201410654|-1.1061179945446435|1|0|False|1|1
2787|2-[4-[1-[4-(2-carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy]-2-methylbutanoic acid|CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O|34|468.59000000000026|6.201000000000005|93.06000000000002|4|2|0.5|10|3|2|34|4|0.4311195902693845|0.649248322739523|3.5157525842279824|0.1988428284963411|0|0|False|1|1
2788|5-chloro-7-iodoquinolin-8-ol|Oc1c(I)cc(Cl)c2cccnc12|13|305.502|3.1984000000000004|33.120000000000005|2|1|0.0|0|2|2|13|0|0.7583081059543383|0.3398595041461178|2.384955134624212|-0.956522982738254|1|0|False|1|1
2789|7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione|CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21|21|300.74500000000006|3.3712000000000018|40.620000000000005|2|0|0.125|1|3|2|21|0|0.7576569223589451|0.3117817590033441|2.094193815999313|-1.101640498942419|1|0|False|1|1
2793|1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide|NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1|34|481.0840000000002|4.772600000000004|52.81000000000001|4|1|0.5357142857142857|6|5|2|34|0|0.6464680161055112|0.8113242579099375|2.6747629106048354|-0.8587499954072237|1|1|False|1|1
2794|N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine|CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1|33|473.40700000000015|7.489800000000005|42.21|4|1|0.1111111111111111|4|5|3|33|0|0.2749298454816666|0.7983561813101842|2.517014648636985|-0.8676484631533757|0|1|False|1|1
2795|1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol|CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl|20|289.80600000000004|3.5276000000000023|23.47|2|1|0.2941176470588235|5|2|2|20|2|0.910148150346445|0.4037443568681285|2.5486452399371693|-0.785748282292845|1|0|False|1|1
2797|2-(4-chlorophenoxy)-2-methylpropanoic acid|CC(C)(Oc1ccc(Cl)cc1)C(=O)O|14|214.648|2.582|46.53|2|1|0.3|3|1|1|14|0|0.841427869628934|0.2866612818371327|1.760830273841826|-0.5609553744315143|1|0|False|1|1
2799|2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1|24|365.3440000000001|7.003600000000006|20.23|1|1|0.4285714285714285|4|2|2|24|0|0.6181311081625853|0.3397071087988234|2.3341467462977104|-0.63552637392085|0|0|False|1|1
2800|2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine|CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1|29|405.9690000000001|6.562600000000006|12.47|2|0|0.2307692307692307|9|3|3|29|0|0.3734283215865669|0.3109265100639053|2.134927009433314|-0.6731185874458241|0|0|False|1|1
2801|3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21|22|314.86|4.528400000000004|6.48|2|0|0.3684210526315789|4|3|2|22|0|0.8178744322781548|0.2217326630142388|2.062776104439504|-1.0932350798495865|1|0|False|1|1
2802|5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1|22|315.716|3.037700000000001|84.6|4|1|0.0666666666666666|2|3|2|22|0|0.682474275950086|0.645408980533427|2.3784121909336555|-0.8698978750670997|1|0|False|1|1
2803|N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine|Clc1cccc(Cl)c1NC1=NCCN1|14|230.098|2.3645|36.42|3|2|0.2222222222222222|1|2|1|14|0|0.7764264211073744|0.291876266138692|2.4498071241536774|-0.8203496182374359|1|0|False|1|1
2804|4-chloro-N-(2,6-dimethylpiperidin-1-yl)-3-sulfamoylbenzamide|CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1|22|345.8520000000001|1.8951|92.5|4|2|0.5|3|2|1|22|4|0.8745522578533761|0.5034346311465147|3.134604155768609|-1.6340767610163367|1|0|False|1|1
2805|1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine|Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1|23|329.8709999999999|4.931900000000004|12.47|2|0|0.4|6|3|2|23|2|0.7445435244256563|0.3113242871137355|2.3335419389158165|-0.9812203072531828|1|0|False|1|1
2808|7-[2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid|O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(Cl)c1|29|424.92100000000016|3.195000000000002|107.22|5|4|0.5|11|2|1|29|10|0.320780398275472|0.3112916459025703|3.961751268206271|0.8589998339566214|1|0|False|1|1
2809|7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid|O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O|22|314.72800000000007|2.5827|78.75999999999999|3|2|0.0625|2|3|2|22|2|0.8362062788567832|0.562053212479566|2.782654219669391|-0.3006589543024636|1|0|False|1|1
2810|1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol|CC(C)NCC(O)c1ccccc1Cl|14|213.708|2.3714000000000004|32.26|2|2|0.4545454545454545|4|1|1|14|2|0.8051643622436494|0.2778895395539627|2.354696612077083|-0.7112007942308717|1|0|False|1|1
2811|5-(2-chlorophenyl)-7-ethyl-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one|CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl|21|318.82899999999995|3.777700000000003|32.67|3|0|0.25|2|3|2|21|0|0.8291279321976416|0.3963769107721825|2.673265784708571|-0.4238276929153713|1|0|False|1|1
2812|1-[(2-chlorophenyl)-diphenylmethyl]imidazole|Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1|25|344.845|5.376700000000004|17.82|2|0|0.0454545454545454|4|4|4|25|0|0.4545449847420714|0.3216454065657766|2.210841256966664|-0.579737398633164|0|0|False|1|1
2813|6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-]|29|434.8810000000002|1.2140199999999997|115.57|7|1|0.3684210526315789|4|4|2|29|6|0.7188262939920901|0.640648830684022|3.868537665112621|-0.5449812948243343|1|0|False|1|1
2814|6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|29|435.8890000000002|2.5487200000000003|112.74|6|2|0.3684210526315789|4|4|2|29|6|0.7092649200190689|0.7516863543459387|3.558224325287888|-0.3330451276570932|1|0|False|1|1
2815|[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylboronic acid|Cc1onc(-c2ccccc2Cl)c1C(=O)NCB(O)O|20|294.503|1.0452199999999998|95.59|5|3|0.1666666666666666|4|2|2|20|0|0.7324627981117443|0.6535845080683214|2.6643118793075207|-1.4076128274398052|1|0|False|1|1
2816|10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one|O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1|23|349.21700000000004|3.4788000000000023|41.57|3|1|0.2352941176470588|1|4|2|23|2|0.8571752049582555|0.4814921012682748|3.1589022844526333|-0.6452112082816609|1|0|False|1|1
2821|disodium;6-cyano-7-nitroquinoxaline-2,3-diolate|N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-]|17|230.139|-0.4431200000000004|138.83|7|0|0.0|1|2|2|17|0|0.4771600356365449|0.3309070917066287|3.7335384881950713|-1.0202455950640004|1|0|False|1|1
2827|2,5-dihydroxy-3,6-bis[5-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione|CC(C)=CCc1ccc2[nH]cc(C3=C(O)C(=O)C(c4c[nH]c5ccc(CC=C(C)C)cc45)=C(O)C3=O)c2c1|38|506.60200000000026|7.056800000000005|106.18|4|4|0.1875|6|5|4|38|0|0.1659154235071836|0.563100746122516|3.250358318120496|0.711915938301563|0|1|True|1|1
2829|8-benzyl-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one|O=C1N2C=C(c3ccc(O)cc3)N=C(Cc3ccccc3)C2=NC1(O)Cc1ccc(O)cc1|33|439.4710000000002|3.265500000000001|105.72|6|3|0.1153846153846153|5|5|3|33|2|0.5673702022953608|0.7849544893639451|3.603393347086709|0.129582628859909|1|0|False|1|1
2832|1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one|CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21|27|371.4330000000001|2.954900000000001|66.02000000000001|6|1|0.3809523809523809|5|3|2|27|2|0.8717462743954658|0.765045868427689|2.9351410327573806|1.003817325850389|1|0|False|1|1
2833|N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2|29|399.4430000000002|2.871600000000001|83.09|6|1|0.3636363636363636|5|3|2|29|2|0.8325220081385356|0.7865224829815358|2.9244229924405847|0.7548757893072932|1|0|False|1|1
2855|2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-N-methylethanamine|CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1|38|519.7300000000004|4.179700000000003|63.78|6|3|0.4375|16|3|3|38|0|0.2639792020177153|0.6059383938239229|2.7045900143746184|0.3196562461868421|0|0|False|1|1
2856|2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol|CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21|24|346.8220000000001|3.208400000000001|87.89|7|3|0.3125|6|3|3|24|0|0.6349002529466451|0.678932634771189|2.470957690867847|-1.408481065401267|1|0|False|1|1
2857|N-(3-bromophenyl)-6,7-diethoxyquinazolin-4-amine|CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC|24|388.26500000000016|4.933300000000004|56.27000000000001|5|1|0.2222222222222222|6|3|3|24|0|0.6488237627148066|0.8992633538878233|2.1050515330870088|-1.1599303797761|1|0|False|1|1
2867|N-[2-(6-bromo-1H-indol-3-yl)ethenyl]-2-(1H-indol-3-yl)-2-oxoacetamide|O=C(NC=Cc1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2ccccc12|26|408.25500000000017|4.381500000000002|77.75|2|3|0.0|4|4|4|26|0|0.3462552233120732|0.5042578141784299|2.7093181048482773|0.0349074087190807|1|1|False|1|1
2868|2-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]-2-oxoacetamide|O=C(NC=Cc1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12|25|329.3590000000001|3.6190000000000015|77.75|2|3|0.0|4|4|4|25|0|0.3948882290639547|0.4713554444412222|2.547643438494873|0.091692620151124|1|0|False|1|1
2869|N-[2-(5-bromo-1H-indol-3-yl)ethenyl]-2-(7-hydroxy-1H-indol-3-yl)-2-oxoacetamide|O=C(NC=Cc1c[nH]c2ccc(Br)cc12)C(=O)c1c[nH]c2c(O)cccc12|27|424.2540000000002|4.087100000000001|97.98|3|4|0.0|4|4|4|27|0|0.2935290483034757|0.4738684809857776|2.9203569308689907|0.130455190441937|1|1|False|1|1
2871|3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one|CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1|22|362.7710000000001|4.431120000000004|57.900000000000006|6|0|0.3571428571428571|6|2|2|22|0|0.559335667664947|0.6319582463504892|2.833701049494449|0.0678468892087727|1|0|False|1|1
2872|2-[[2-[7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]butanedioic acid|CC(C)(C)CN1C(=O)C(CC(=O)NC(CC(=O)O)C(=O)O)OC(c2cccc3ccccc23)c2cc(Cl)ccc21|40|567.0380000000002|4.794700000000004|133.24|5|3|0.3333333333333333|8|4|3|40|6|0.356651676877846|0.7578733186796891|3.6672342723253006|-0.3626871834025399|0|1|False|1|1
2873|1-[2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid|O=C(NC(Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)c1cc2cc(Cl)ccc2[nH]1|30|425.8720000000001|2.7054|102.5|3|3|0.2272727272727272|6|4|3|30|2|0.5646136979945168|0.7002016954614532|2.693551828932275|-0.9961600886101571|1|0|False|1|1
2874|5-chloro-N-[3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide|O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1|31|443.9060000000001|3.284800000000001|85.43|3|3|0.3043478260869565|5|4|3|31|2|0.5653434928091642|0.7223275590070446|2.75287285843784|-1.1662350700699005|1|0|False|1|1
2876|2-(2-hydroxyethylsulfanyl)-3-methylnaphthalene-1,4-dione|CC1=C(SCCO)C(=O)c2ccccc2C1=O|17|248.303|2.0651|54.37|4|1|0.2307692307692307|3|2|1|17|0|0.8892818443948204|0.4363101113465653|2.448528120302093|0.2044353113493235|1|0|True|1|1
2877|N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclopropanecarboxamide|COc1ccc2[nH]cc(CCNC(=O)C3CC3)c2c1|19|258.3209999999999|2.2452|54.12|2|2|0.4|5|3|2|19|0|0.8638639944264448|0.4797044733150212|1.9044976614732363|-0.8844424349057578|1|0|False|1|1
2878|2-amino-2-cyclopropyl-2-(4-phosphonophenyl)acetic acid|NC(C(=O)O)(c1ccc(P(=O)(O)O)cc1)C1CC1|18|271.20900000000006|0.1381999999999992|120.85000000000002|3|4|0.3636363636363636|4|2|1|18|2|0.5778309338569771|0.2703064313114932|3.398472015732878|0.1364143018659333|1|0|False|1|1
2880|1-[1-[2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]imidazole|C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1|22|310.784|4.634500000000003|27.05|3|0|0.0555555555555555|5|3|3|22|0|0.6864767745972209|0.4828609193494105|2.241140905263679|-1.0820835875330728|1|0|False|1|1
2881|5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate|O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1|34|466.3540000000002|-0.5549000000000004|179.37|11|1|0.1304347826086956|8|4|4|34|0|0.3517687344392013|0.3212900970718091|3.2848087847307097|0.1082204607060685|0|0|False|1|1
2882|5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid|O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1|34|468.3700000000002|2.1145|173.70999999999998|9|3|0.1304347826086956|8|4|4|34|0|0.3454134595698074|0.3829607442669823|2.753171861653785|0.2173769495514215|0|0|False|1|1
2883|N-ethyl-N-(2-methylphenyl)but-2-enamide|CC=CC(=O)N(CC)c1ccccc1C|15|203.28500000000005|2.9240200000000014|20.31|1|0|0.3076923076923077|3|1|1|15|0|0.6915773895824666|0.1631603593387244|2.255913606608795|-1.1438327861373865|1|0|False|1|1
2889|1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione|COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O|27|368.3850000000001|3.3699000000000026|93.06000000000002|6|2|0.1428571428571428|8|2|2|27|0|0.5481228320623274|0.7505260072035578|2.425673654145715|0.7223291032902038|1|0|False|1|1
2890|2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone|O=C(c1ccc2c(c1)OCCO2)N1CCCCC1|18|247.2939999999999|2.0839|38.77|3|0|0.5|1|3|1|18|0|0.7623705010909385|0.2493036717888025|1.803452000737924|-1.190903707432028|1|0|False|1|1
2894|[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone|COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC|32|437.50000000000034|3.095800000000001|106.95|8|1|0.4347826086956521|4|5|3|32|4|0.6635665206296132|0.6469434780740516|3.359709901104768|-0.8213915372220625|1|0|False|1|1
2895|N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine|CN(C)CCC=C1c2ccccc2C=Cc2ccccc21|21|275.39500000000004|4.553800000000004|3.24|1|0|0.2|3|3|2|21|0|0.6773504085567709|0.3313023200401495|2.349325839852094|0.0682529238596142|1|0|False|1|1
2911|1-cyclopentyl-1-phenyl-3-piperidin-1-ylpropan-1-ol|OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1|21|287.4470000000001|3.940400000000003|23.47|2|1|0.6842105263157895|5|3|1|21|2|0.8863958351409401|0.285712540839157|2.615207485396194|-0.449435712006981|1|0|False|1|1
2913|1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine|CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1|22|287.4060000000001|4.697900000000004|3.24|1|0|0.238095238095238|0|4|2|22|0|0.5791645622326819|0.2774816728184962|2.38400548736427|0.2647930226695863|1|0|False|1|1
2928|(1-acetamido-2-naphthalen-1-ylethyl)-trihydroxyboranuide|CC(=O)NC(Cc1cccc2ccccc12)[B-](O)(O)O|20|274.105|0.3419999999999997|89.79|4|4|0.2142857142857142|4|2|2|20|2|0.6052244331198785|0.4762304631622364|3.316759006170936|-0.3122767624327749|1|0|False|1|1
2929|2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide|O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12|28|389.842|4.559400000000003|63.99|4|1|0.0454545454545454|5|4|4|28|0|0.4017339505659366|0.7814850173732218|2.117262245517363|-1.644807162196225|1|0|False|1|1
2930|2-(hydroxycarbamoylamino)-3-phenylpropanoic acid|O=C(NO)NC(Cc1ccccc1)C(=O)O|16|224.216|0.3706999999999993|98.66|3|4|0.2|4|1|1|16|2|0.4383557320363322|0.2714363019190966|2.299186860953005|-0.2264751198538|1|0|False|1|1
2933|4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid|Nc1ncnc2c1ncn2CC(O)C(O)C(=O)O|18|253.218|-1.7851000000000008|147.38|8|4|0.3333333333333333|4|2|2|18|4|0.4992700995144888|0.2947364048653622|3.3875748399051684|0.0438285351803167|1|0|False|1|1
2934|N-(1-hydroxy-1-phenylpropan-2-yl)tetradecanamide|CCCCCCCCCCCCCC(=O)NC(C)C(O)c1ccccc1|26|361.57|5.925800000000007|49.33|2|2|0.6956521739130435|15|1|1|26|4|0.3805875398285181|0.2782134280824543|2.6935117257283068|-0.0535661552263192|0|0|False|1|1
2946|2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione|CN1CCc2cn(C)c3c2C1=CC(=O)C3=O|16|216.24|0.6193000000000002|42.31|4|0|0.3333333333333333|0|3|1|16|0|0.5969363659998991|0.266942701744527|3.2710760977259543|1.5254182821868374|1|0|True|1|1
2947|7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione|CN1CCc2c[nH]c3c2C1=CC(=O)C3=O|15|202.213|0.6089|53.17|3|1|0.2727272727272727|0|3|1|15|0|0.6269547541218607|0.2861676962081211|3.2536726792434774|1.9725643763951728|1|0|True|1|1
2950|1,8-dihydroxyanthracene-9,10-dione|O=C1c2cccc(O)c2C(=O)c2c(O)cccc21|18|240.214|1.873199999999999|74.6|4|2|0.0|0|3|2|18|0|0.628686275140444|0.5329731488103799|2.051962195222684|0.8158587989120001|1|0|True|1|1
2951|3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-oxo-4H-imidazol-5-olate|O=C1N=C([O-])CN1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1|23|313.249|1.3830999999999996|124.37000000000002|6|0|0.0714285714285714|4|3|2|23|0|0.4787872192585552|0.5387847396461408|3.1690969327371485|-1.1838195011068826|1|0|False|1|1
2952|1-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione|O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1|23|314.257|1.7404999999999995|118.05|6|1|0.0714285714285714|4|3|2|23|0|0.3989019993697669|0.6578103350124826|2.589288175340698|-1.2547911737657087|1|0|False|1|1
2954|2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide|N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1|21|277.331|2.4030400000000007|115.53|2|5|0.0|3|3|3|21|0|0.3733963363976227|0.2604761109915846|2.2703004652822347|-0.454048562345338|0|0|False|1|1
2955|4-(4-aminophenyl)sulfonylaniline|Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1|17|248.307|1.6838000000000002|86.18|4|2|0.0|2|2|2|17|0|0.7916266736810947|0.5971784183128359|1.7627405343309803|-0.7390625522792176|1|0|False|1|1
2957|4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline|CC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1|19|253.369|3.230400000000002|7.12|1|0|0.2352941176470588|4|2|2|19|0|0.7588107893574773|0.1905604191005701|2.48250791788349|-0.598369020159205|1|0|True|1|1
2963|2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)propanedinitrile|N#CC(C#N)=Cc1cc2c3c(c1)CCCN3CCC2|19|249.3169999999999|2.8159600000000014|50.82|3|0|0.375|1|3|1|19|0|0.7190136487223472|0.2700881050924729|2.753598314153887|-0.9562627959218|1|0|True|1|1
2976|2-[2,3-dihydro-1H-inden-2-yl-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1|33|452.55100000000033|2.6096000000000004|95.94|5|2|0.4230769230769231|11|3|2|33|4|0.5090783649876792|0.6430859488170587|3.194497770295321|-0.2653202395669514|1|0|False|1|1
2977|6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol|CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21|23|314.46900000000005|5.735800000000006|29.46|2|1|0.6190476190476191|4|3|1|23|4|0.5673159936374234|0.3020609866927928|3.4269768948933663|2.1854992453431348|0|0|False|1|1
2978|6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol|CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21|23|314.46900000000005|5.735800000000006|29.46|2|1|0.6190476190476191|4|3|1|23|4|0.5673159936374234|0.3020609866927928|3.4387958852779814|2.3055515111304827|0|0|False|1|1
2979|(10-azanidylidenephenanthren-9-ylidene)azanide;2-azanidylpropyl-[2-(2-azanidylpropylamino)ethyl]azanide;rhodium(2+)|[N-]=C1C(=[N-])c2ccccc2-c2ccccc21|16|204.232|3.084200000000002|44.6|0|0|0.0|0|3|2|16|0|0.6326675358242645|0.2073797884778078|2.714463697725936|-0.0999030463200687|1|0|True|1|1
2981|phenanthrene-9,10-diimine|N=C1C(=N)c2ccccc2-c2ccccc21|16|206.248|3.102940000000001|47.7|2|2|0.0|0|3|2|16|0|0.6650882932015607|0.3400247173436959|2.2579921258195803|0.0224114268558312|1|0|True|1|1
2984|1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione|CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O|23|320.3930000000001|1.5488999999999995|78.89|7|0|0.625|8|2|2|23|0|0.7390004474159405|0.5236164087529256|2.4701243883584496|-1.171572012602265|1|0|False|1|1
2988|4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one|COc1cc(CC2C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OC)c1OC|29|400.4270000000002|3.015500000000001|72.45000000000002|7|0|0.4090909090909091|7|4|2|29|4|0.6617289606139587|0.5915726011609143|3.2201071407530844|1.177474144229555|1|0|False|1|1
2993|1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine|Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21|34|456.6780000000002|6.170240000000007|59.8|2|2|0.4|11|4|4|34|0|0.2093673295075925|0.4251362512405199|2.921124662214672|-0.0454035945588617|0|1|False|1|1
2994|2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid|CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O|28|392.4560000000002|-0.5956999999999955|150.62|5|5|0.4736842105263157|11|1|1|28|4|0.3393691090236648|0.1915010869440647|2.777273411521467|-0.2613731616215535|0|0|False|1|1
2995|3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine|CNCCCN1c2ccccc2CCc2ccccc21|20|266.388|3.5328000000000026|15.27|2|1|0.3333333333333333|4|3|2|20|0|0.8516371541172786|0.3504858407725961|1.949028702822989|-0.444993096080695|1|0|False|1|1
2997|7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1|19|270.71899999999994|3.129500000000001|41.46|2|1|0.0666666666666666|1|3|2|19|0|0.8498120203195161|0.3613353950008052|2.1585585938741687|-0.5136581529711159|1|0|False|1|1
2998|N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide|CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1|21|293.40700000000004|3.7676000000000025|58.56|3|2|0.5882352941176471|10|1|1|21|0|0.6456037579966217|0.3437167012955209|1.777879604786797|-0.0702660730586428|1|0|False|1|1
3008|4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene|COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3|20|271.404|3.383400000000002|12.47|2|0|0.6666666666666666|1|4|1|20|6|0.7761322150181271|0.1635600124976935|3.989891419892393|1.1460822180825798|1|0|False|1|1
3010|[6-(decylamino)-1H-indol-4-yl]methanol|CCCCCCCCCCNc1cc(CO)c2cc[nH]c2c1|22|302.462|5.212800000000004|48.05|2|3|0.5789473684210527|11|2|2|22|0|0.4987722426138016|0.3358510543503889|2.263392107186757|-0.0495756793350286|0|0|False|1|1
3012|6-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one|Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1|33|459.59000000000015|5.343920000000005|37.61000000000001|5|0|0.2592592592592592|5|5|4|33|0|0.4041142074341962|0.6223201458529678|2.643585756936581|-1.4549516786333003|0|1|False|1|1
3016|7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21|20|284.74600000000004|3.153800000000002|32.67|2|0|0.125|1|3|2|20|0|0.79164533623487|0.2896383104128114|2.120641301464312|-0.5576973204741899|1|0|False|1|1
3022|dibenzofuran-4,6-dicarboxylic acid|O=C(O)c1cccc2c1oc1c(C(=O)O)cccc12|19|256.213|2.982400000000001|87.74|3|2|0.0|2|3|3|19|0|0.7354101414966517|0.5787246439070887|2.074801048023792|0.2207382029189684|1|0|False|1|1
3025|2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide|CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1|25|343.471|3.4853000000000023|54.46|4|1|0.5|10|2|2|25|0|0.6711145343894273|0.5762708310698743|2.1430668374767503|-1.5289719312216647|1|0|False|1|1
3030|3,6-dichloro-2-methoxybenzoic acid|COc1c(Cl)ccc(Cl)c1C(=O)O|13|221.039|2.7002000000000006|46.53|2|1|0.125|2|1|1|13|0|0.8343805307908135|0.2673469034510737|1.9574085282893687|-0.5006333870859307|1|0|False|1|1
3032|2-[2-(2,6-dichloroanilino)phenyl]acetate|O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl|19|295.145|3.0294|52.16|3|1|0.0714285714285714|4|2|2|19|0|0.9429164250092252|0.5885139368122944|2.375769407965736|-1.0762156855185996|1|0|False|1|1
3033|2-[2-(2,6-dichloroanilino)phenyl]acetic acid|O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl|19|296.153|4.364100000000001|49.33|2|2|0.0714285714285714|4|2|2|19|0|0.8807285394160607|0.4829160174991553|1.868950540041208|-0.8729665239705472|1|0|False|1|1
3034|3,5-diamino-6-chloro-N-[1-[(2,4-dichlorophenyl)methylamino]ethenyl]pyrazine-2-carboxamide|C=C(NCc1ccc(Cl)cc1Cl)NC(=O)c1nc(Cl)c(N)nc1N|24|387.6580000000001|2.592|118.95|6|4|0.0714285714285714|5|2|2|24|0|0.6258986184174892|0.5187352397851093|2.850806058427887|-1.011613901558159|0|0|False|1|1
3035|1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene|ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1|18|318.0300000000001|6.187900000000003|0.0|0|0|0.0|2|2|2|18|0|0.6193259253894802|0.2874041649014218|1.9142106779488728|-0.5146170193500611|0|0|False|1|1
3036|1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene|Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1|19|354.491|6.495500000000002|0.0|0|0|0.1428571428571428|2|2|2|19|0|0.5403341220433435|0.2970557187703225|2.093415719331487|-0.3815925578721105|0|0|False|1|1
3037|4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol|Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O|17|269.127|3.9954000000000014|40.46|2|2|0.0769230769230769|2|2|2|17|0|0.8647127178367139|0.3911919156485091|1.975458071202258|-0.0434066259023235|1|0|False|1|1
3038|4,5-dichlorobenzene-1,3-disulfonamide|NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1|16|305.16400000000004|0.2882000000000006|120.32|4|2|0.0|2|1|1|16|0|0.8152117113429302|0.4077756920773945|2.3255080907329475|-1.560942338580344|1|0|False|1|1
3040|6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-]|30|469.3260000000002|1.86742|115.57|7|1|0.3684210526315789|4|4|2|30|6|0.6801189085942149|0.6559940687584498|3.968275046371781|-0.5173591053095898|1|0|False|1|1
3041|6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|30|470.3340000000002|3.2021200000000007|112.74|6|2|0.3684210526315789|4|4|2|30|6|0.660289548252613|0.7642490951843737|3.6656237643204976|-0.3124874770479234|1|0|False|1|1
3044|5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol|CC1OC(n2cnc3c(N)ncnc32)CC1O|17|235.247|0.0768000000000001|99.08|7|2|0.5|1|3|2|17|6|0.7256415168377405|0.4474251316401939|3.598724646756197|0.6429278845689883|1|0|False|1|1
3046|disodium;5-isothiocyanato-2-[2-(2-sulfonato-4-thiocyanatophenyl)ethenyl]benzenesulfonate|N#CSc1ccc(C=Cc2ccc(N=C=S)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1|28|452.5160000000002|2.972680000000002|150.54999999999998|10|0|0.0|6|2|2|28|0|0.160776124607383|0.3619473575929646|3.808008151950112|-0.7204558187988929|1|0|False|1|1
3047|5-isothiocyanato-2-[2-(2-sulfo-4-thiocyanatophenyl)ethenyl]benzenesulfonic acid|N#CSc1ccc(C=Cc2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1|28|454.53200000000015|3.657880000000003|144.89|8|2|0.0|6|2|2|28|0|0.1666923161956421|0.5644792143191566|3.2283534960796665|-0.6020065632067142|1|0|False|1|1
3049|4-[4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol|CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1|20|266.34|4.604600000000004|40.46|2|2|0.1111111111111111|3|2|2|20|0|0.7966718656376947|0.4220322363440174|2.350291866309947|0.433707722898605|1|0|False|1|1
3050|1-(diethoxyphosphorylmethyl)-4-methylbenzene|CCOP(=O)(Cc1ccc(C)cc1)OCC|16|242.255|3.761120000000002|35.53|3|0|0.5|6|1|1|16|0|0.7123013242692647|0.3108083151300463|2.186154419404277|-0.4815405800633625|1|0|False|1|1
3054|4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol|CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1|20|268.356|4.828600000000005|40.46|2|2|0.2222222222222222|4|2|2|20|0|0.7796984854737203|0.4458924927060816|2.139419888287968|0.2393200213134049|1|0|False|1|1
3055|1,1-diphenyl-4-piperidin-1-ylbutan-1-ol|OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1|23|309.45300000000003|4.188600000000004|23.47|2|1|0.4285714285714285|6|3|2|23|0|0.8646915663127632|0.4168108469301527|1.991135926819986|-0.5905205558528348|1|0|False|1|1
3059|5-(2,4-difluorophenyl)-2-hydroxybenzoic acid|O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O|18|250.2|3.035600000000001|57.53|2|2|0.0|2|2|2|18|0|0.860782458230497|0.4163024412491525|1.82005059082708|-0.5723803906047666|1|0|False|1|1
3071|3-(1H-indol-3-ylmethyl)-1H-indole|c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1|19|246.313|4.240000000000002|31.58|0|2|0.0588235294117647|2|4|4|19|0|0.5299411118820241|0.2628237504550968|1.9049663524314|-0.0068996757241173|1|0|False|1|1
3075|2-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium|COc1ccc(C2Sc3ccccc3N(CC[NH+](C)C)C(=O)C2OC(C)=O)cc1|29|415.53500000000014|1.9513999999999991|60.28000000000001|5|1|0.3636363636363636|6|3|2|29|4|0.7311601101109694|0.8300022396425976|3.817080675919392|0.1514622958993656|1|0|False|1|1
3078|8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenylchromen-4-one|COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C|24|323.3920000000001|3.8386200000000015|42.68|4|0|0.25|4|3|3|24|0|0.731492796774516|0.6201216142347031|2.226472298823543|0.1749862294550292|1|0|False|1|1
3089|10-[2-(dimethylamino)propyl]-N,N-dimethylphenothiazine-2-sulfonamide|CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C|26|391.5620000000001|3.4897000000000027|43.86000000000001|5|0|0.3684210526315789|5|3|2|26|2|0.7806048346142679|0.6403911618691969|2.9232233512822603|-1.6310854268944692|1|0|False|1|1
3092|2-methyl-3,5-dinitrobenzamide|Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]|16|225.16|0.91032|129.37|5|1|0.125|3|1|1|16|0|0.6030001260558652|0.4104232076542|2.227644910620377|-1.456093480593144|1|0|False|1|1
3095|7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol|COc1cccc2c(-c3ccc4c(c3O)C(C)NC(C)C4)c(C)cc(OC)c12|28|377.4840000000002|5.133220000000004|50.72|4|2|0.3333333333333333|3|4|3|28|4|0.6640497558728955|0.7815116317519245|3.516500879599948|1.6801419858413789|0|0|True|1|1
3097|(2-hydroxy-3-methoxyphenyl)-(2-hydroxyphenyl)methanone|COc1cccc(C(=O)c2ccccc2O)c1O|18|244.246|2.337400000000001|66.76|4|2|0.0714285714285714|3|2|2|18|0|0.8130923616212106|0.646904070730493|1.8210665029149915|0.0802364414870833|1|0|False|1|1
3100|2-benzhydryloxy-N,N-dimethylethanamine|CN(C)CCOC(c1ccccc1)c1ccccc1|19|255.361|3.3542000000000023|12.47|2|0|0.2941176470588235|6|2|2|19|0|0.784550440095116|0.2867758541830889|1.815224328139904|-0.5220783099457842|1|0|False|1|1
3101|8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene|c1ccc2c(c1)[I+]c1ccccc1-2|13|279.1|-0.2046000000000001|0.0|0|0|0.0|0|3|2|13|0|0.4998074488303494|0.2322935832695206|3.3310279156892992|-0.1007289045813923|1|0|False|1|1
3103|4-benzhydryloxy-1-methylpiperidine|CN1CCC(OC(c2ccccc2)c2ccccc2)CC1|21|281.3990000000001|3.886800000000002|12.47|2|0|0.3684210526315789|4|3|2|21|0|0.8428209643790592|0.2860589462000327|1.9323116105066127|-0.2410177820980905|1|0|False|1|1
3106|4-[2-(dipropylamino)ethyl]benzene-1,2-diol|CCCN(CCC)CCc1ccc(O)c(O)c1|17|237.343|2.7623000000000024|43.7|3|2|0.5714285714285714|7|1|1|17|0|0.7166347788998454|0.3907500811887408|2.1026806571269727|-0.1813462014997|1|0|True|1|1
3108|2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol|OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1|36|504.6360000000004|-0.0175999999999973|145.44|12|4|0.75|12|4|2|36|0|0.3081454686289042|0.1939735796729597|2.986617629316008|-0.5179402326401112|0|0|False|1|1
3109|1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium|[O-][n+]1ccccc1SSc1cccc[n+]1[O-]|16|252.32|1.7527999999999997|53.88|4|0|0.0|3|2|2|16|0|0.4742528318025517|0.5152293136535999|3.4708762345456563|-0.0345531982697124|1|0|False|1|1
3110|[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate|Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C|21|310.355|0.4233199999999997|87.37|7|0|0.3076923076923077|4|2|2|21|0|0.7639646959622516|0.5038650480072043|2.8920988402123893|-1.021860210011276|1|0|False|1|1
3111|[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid|Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C|21|311.36300000000006|0.7659199999999997|84.54000000000002|6|1|0.3076923076923077|4|2|2|21|0|0.8430014275958215|0.6841725830204838|2.595546367684916|-0.6508225580777525|1|0|False|1|1
3114|4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide|CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C|25|339.4830000000001|3.361900000000002|59.22|3|1|0.4285714285714285|8|2|2|25|2|0.8020711980677477|0.6332152597158612|3.027089424152857|-0.7416830344531921|1|0|False|1|1
3120|3-(3,4-dichlorophenyl)-1,1-dimethylurea|CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1|14|233.098|3.0869000000000018|32.34|1|1|0.2222222222222222|1|1|1|14|0|0.7936220369870916|0.1923339415539489|1.752230689642241|-2.094227728691844|1|0|False|1|1
3129|N-(1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl)decanamide|CCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1|28|390.5680000000001|3.6777000000000015|61.80000000000001|4|2|0.6956521739130435|13|2|1|28|4|0.504537809698975|0.4258321140372912|2.8793463759839035|-0.3595841419342785|1|0|False|1|1
3130|N-(1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl)hexadecanamide|CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1|34|474.73000000000025|6.018300000000006|61.80000000000001|4|2|0.7586206896551724|19|2|1|34|4|0.2407742928175351|0.4422192582534384|3.02314898357332|-0.2961281168870529|0|0|False|1|1
3132|2-[(2-benzyl-3-sulfanylpropanoyl)amino]acetic acid|O=C(O)CNC(=O)C(CS)Cc1ccccc1|17|253.323|0.9758999999999998|66.4|3|3|0.3333333333333333|6|1|1|17|2|0.6619718088635679|0.383146341538927|2.4476799637255464|-0.1815035433652587|1|0|False|1|1
3135|3-[[4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one|CN(C)c1ccc(C=C2C(=O)Nc3ccccc32)cc1|20|264.328|3.245300000000001|32.34|2|1|0.1176470588235294|2|3|2|20|0|0.8444550148002752|0.3622276380870921|2.0085214634076323|-0.6221154881384398|1|0|True|1|1
3136|2,3-dimethoxynaphthalene-1,4-dione|COC1=C(OC)C(=O)c2ccccc2C1=O|16|218.208|1.5699999999999998|52.6|4|0|0.1666666666666666|2|2|1|16|0|0.7556177028590049|0.3229849336659213|2.135178545278402|0.680434030403575|1|0|True|1|1
3137|4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one|O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1|42|566.6980000000002|4.0534000000000034|104.47|5|4|0.2857142857142857|10|5|4|42|8|0.2319304055478528|0.444027945902468|3.474469656210537|0.0966036970144047|0|1|False|1|1
3138|1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol|Nc1cccc(CN2C(Cc3ccccc3)C(O)C(O)C(Cc3ccccc3)N(Cc3cccc(N)c3)C2O)c1|40|538.6920000000003|3.3891000000000018|119.21|7|5|0.2727272727272727|8|5|4|40|8|0.218282116066468|0.3421248561569201|3.802410507725925|-0.0301920201070199|0|0|False|1|1
3139|5,7-dimethoxy-3-pyridin-4-ylquinoline|COc1cc(OC)c2cc(-c3ccncc3)cnc2c1|20|266.3|3.314000000000002|44.24|4|0|0.125|3|3|3|20|0|0.7291625080611583|0.5574582446193949|1.9940969625001903|-0.5543708676297701|1|0|False|1|1
3140|6,7-dinitroquinoxaline-2,3-dione|O=C1N=c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2=NC1=O|18|250.126|-1.1910000000000005|145.14|6|0|0.0|2|2|1|18|0|0.3660238668613302|0.2800713199538766|2.9186942721457605|-0.5186235336799112|1|0|False|1|1
3141|4-[2-[[3-(3-hydroxyphenyl)-2-methylpropyl]amino]ethyl]benzene-1,2-diol|CC(CNCCc1ccc(O)c(O)c1)Cc1cccc(O)c1|22|301.386|2.814300000000002|72.72|4|4|0.3333333333333333|7|2|2|22|2|0.4685962651485984|0.5329519532501812|2.6388596787264635|0.5336107393818911|1|0|True|1|1
3147|3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole|CCN1C(=CC=CC=Cc2oc3ccccc3[n+]2CC)Oc2ccccc21|27|359.44900000000007|5.069900000000004|29.49|3|0|0.1739130434782608|5|4|3|27|0|0.4704365502537557|0.5169426322740004|3.090763547037632|-0.065299904622774|0|0|False|1|1
3151|6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one|O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1|30|425.9200000000001|3.353200000000002|78.82|5|2|0.3636363636363636|5|5|4|30|0|0.514301695573136|0.8481005293944812|2.4438867648336817|-1.54191075200314|1|0|False|1|1
3152|2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one|COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2|28|379.50000000000017|4.361100000000004|38.77|4|0|0.4583333333333333|6|4|2|28|2|0.7474614915624848|0.5994064700156755|2.677221726693132|-0.0619877601583857|1|0|False|1|1
3154|4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide|CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21|19|324.44900000000007|0.612|106.32999999999998|6|2|0.6|3|2|1|19|4|0.8471269771691101|0.4536770628795318|3.906064526982511|-0.5095880354317001|1|0|False|1|1
3155|3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine|CN(C)CCC=C1c2ccccc2CSc2ccccc21|21|295.451|4.675700000000004|3.24|2|0|0.2631578947368421|3|3|2|21|0|0.8088707188299813|0.4057905933354125|2.39823681084831|-0.4811126595843522|1|0|False|1|1
3156|1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one|CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O|28|378.5160000000001|3.173300000000001|32.78|3|0|0.4583333333333333|6|4|2|28|2|0.7740303952237003|0.4922633810642034|3.024303298508851|-0.5531787774494036|1|0|False|1|1
3157|[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone|COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC|33|451.4830000000003|1.717799999999999|112.27|9|1|0.3478260869565217|4|5|3|33|2|0.6334640734356928|0.5565414297001889|2.9122516466818507|-0.7852421467441184|1|0|False|1|1
3158|3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine|CN(C)CCC=C1c2ccccc2COc2ccccc21|21|279.383|3.9624000000000033|12.47|2|0|0.2631578947368421|3|3|2|21|0|0.8428637069733037|0.2708206638450572|2.284718778061426|-0.0524830044393762|1|0|False|1|1
3159|1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione|CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O|17|246.194|-1.6851999999999996|104.55|6|3|0.5555555555555556|1|2|1|17|8|0.5484019207554993|0.3126320658718193|3.610332741690428|0.7868512061868354|1|0|False|1|1
3162|N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine|CN(C)CCOC(C)(c1ccccc1)c1ccccn1|20|270.37600000000003|2.923300000000001|25.36|3|0|0.3529411764705882|6|2|2|20|2|0.8067475103694609|0.4155370785515199|2.7524148177278|-0.731707667770245|1|0|False|1|1
3164|4-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-isoquinolin-1-one|O=C1NCC(OCCCCN2CCCCC2)c2ccccc21|22|302.41799999999995|2.753800000000001|41.57|3|1|0.6111111111111112|6|3|1|22|2|0.8216333938800687|0.4092421588840002|2.85262855828363|-0.2044708957626182|1|0|False|1|1
3165|2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol|OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O|20|319.14400000000006|0.9545999999999996|87.74000000000001|6|3|0.4166666666666667|2|3|2|20|8|0.7671773551318186|0.5557108510003015|3.520858878318233|0.6256278190909951|1|0|False|1|1
3168|3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one|O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1|28|379.4350000000002|3.6784000000000026|58.1|4|1|0.2727272727272727|6|4|3|28|0|0.6649515564043438|0.8662714582026573|2.5153665190216383|-0.9996574388575036|1|0|False|1|1
3169|3-(4-phenylpiperazin-1-yl)propane-1,2-diol|OCC(O)CN1CCN(c2ccccc2)CC1|17|236.31500000000003|0.1617999999999997|46.940000000000005|4|2|0.5384615384615384|4|2|1|17|2|0.781715548096193|0.4267782359893689|2.2058267956170567|-1.091023716149065|1|0|False|1|1
3171|2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid|NC(C(=O)O)C(O)c1ccc(O)c(O)c1|15|213.189|-0.4569000000000002|124.01000000000002|5|5|0.2222222222222222|3|1|1|15|4|0.4327608427584737|0.2137049085655686|3.0148146194216743|1.1531411393903|0|0|True|1|1
3172|N-[(2-bromophenyl)methyl]-2-chloro-N-ethylethanamine|CCN(CCCl)Cc1ccccc1Br|14|276.605|3.509800000000003|3.24|1|0|0.4545454545454545|5|1|1|14|0|0.744047923538353|0.2527447954273592|2.0753823608400683|-1.5003080743275852|1|0|False|1|1
3177|5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene|CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1|23|411.31700000000006|5.387200000000004|34.14|3|0|0.0588235294117647|3|3|3|23|0|0.5794982960338307|0.5152297572510294|2.142229917204604|-1.2842594535821652|0|0|False|1|1
3178|[amino-[7-[2-[4-[1-(1-aminoethyl)pyrrol-3-yl]oxyphenyl]-2-carboxyethyl]naphthalen-2-yl]methylidene]azanium|CC(N)n1ccc(Oc2ccc(C(Cc3ccc4ccc(C(N)=[NH2+])cc4c3)C(=O)O)cc2)c1|33|443.52700000000016|2.7861|129.09|4|4|0.1538461538461538|8|4|4|33|4|0.245812857187004|0.5122911072521354|3.775579159873483|-0.0911719985947848|0|0|False|1|1
3179|2-[4-[1-(1-aminoethyl)pyrrol-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid|CC(N)n1ccc(Oc2ccc(C(Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)c1|33|442.5190000000001|4.605770000000002|127.35|5|4|0.1538461538461538|8|4|4|33|4|0.2341027368717259|0.5372178193900775|3.4664362318337814|-0.0440805875530575|0|1|False|1|1
3180|1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one|CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1|21|289.4189999999999|3.924200000000004|29.54|3|0|0.6111111111111112|8|2|1|21|0|0.5363384776583598|0.3017750251485158|1.764203267342637|-1.0084827743843758|1|0|False|1|1
3182|7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O|18|254.246|-2.213099999999999|102.28|8|2|0.5|3|2|2|18|2|0.6460832424087162|0.443663936501023|2.943716573834351|-0.8289470235100057|1|0|False|1|1
3183|5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr|19|333.13800000000003|-0.4571|104.55|6|3|0.4545454545454545|3|2|1|19|6|0.6945612204028229|0.4056777823073942|3.850417215540748|1.1374943613292103|1|0|False|1|1
3185|N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide|Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1|28|401.53200000000015|2.8989200000000013|79.37|5|1|0.4285714285714285|7|3|2|28|0|0.721889654972288|0.849607488829582|2.206041429764904|-1.665901832378175|1|0|False|1|1
3191|4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one|CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1|35|469.6690000000001|7.217600000000008|29.540000000000003|3|0|0.40625|9|4|3|35|0|0.3099410050419452|0.4693074887859187|2.288412006429846|-0.6438466081335944|0|0|False|1|1
3195|15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one|CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32|22|294.3980000000001|3.774600000000003|25.24|3|0|0.5263157894736842|1|5|2|22|4|0.7995841048628335|0.3387722929780004|3.5333410079524423|0.8944734560793047|1|0|False|1|1
3196|2,4a-dimethyl-7-propan-2-yl-6-sulfo-1,3,4,9,10,10a-hexahydrophenanthrene-2-carboxylic acid|CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCC(C)(C(=O)O)CC1CC2|26|380.50600000000014|4.151600000000004|91.67|3|2|0.65|3|3|1|26|6|0.7686545240808662|0.4557798108329327|3.933254360399368|1.569195644223735|1|0|False|1|1
3198|1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole|Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1|24|381.69000000000005|5.801400000000003|27.05|3|0|0.1666666666666666|6|3|3|24|2|0.5391871956552778|0.5190911484255577|2.71579473778563|-0.9159185020499044|0|0|False|1|1
3201|5-ethyl-1-[4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|CCc1cn(C2OCC(O)C2CO)c(=O)[nH]c1=O|18|256.258|-1.4027999999999992|104.54999999999998|6|3|0.6363636363636364|3|2|1|18|6|0.616509375759316|0.3679015627053831|3.816749040358104|0.609066549881489|1|0|False|1|1
3203|6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one|O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1|21|315.67799999999994|4.073100000000001|38.33|2|1|0.3571428571428571|0|3|1|21|2|0.7328090954055055|0.2532354094918868|3.5657078249547665|0.0666664778873714|1|0|False|1|1
3206|3-(6-aminopurin-9-yl)nonan-2-ol|CCCCCCC(C(C)O)n1cnc2c(N)ncnc21|20|277.372|2.3008|89.85|6|2|0.6428571428571429|7|2|2|20|4|0.757835108696378|0.705171051220349|3.287310609618662|-0.0011115468876849|1|0|False|1|1
3213|5,11-dimethyl-6H-pyrido[4,3-b]carbazole|Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12|19|246.313|4.4861400000000025|28.68|1|1|0.1176470588235294|0|4|4|19|0|0.4864101617589015|0.2514895600972521|2.2946637686993423|0.3197921866296895|1|0|False|1|1
3219|1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole|CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21|22|302.422|2.2147|33.53|5|0|0.5882352941176471|5|3|2|22|0|0.7931098529653791|0.544356364049234|2.169833212955988|-1.9311763281342773|1|0|False|1|1
3220|1,3,8-trihydroxy-6-methylanthracene-9,10-dione|Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O|20|270.24|1.88722|94.83|5|3|0.0666666666666666|0|3|2|20|0|0.5794952297659434|0.5082634691268253|2.4089311800068227|1.1944658195359603|1|0|True|1|1
3221|4-ethoxy-2-methyl-5-morpholin-4-ylpyridazin-3-one|CCOc1c(N2CCOCC2)cnn(C)c1=O|17|239.275|0.0155999999999998|56.59|6|0|0.6363636363636364|3|2|1|17|0|0.7437392123445291|0.3394669891290361|2.339954081840556|-1.5958844045596356|1|0|False|1|1
3222|1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O|27|376.45300000000026|1.6046|95.94|5|2|0.55|9|2|1|27|6|0.6358354158694681|0.4959169481355995|3.0510268729075083|-0.2926638547210184|1|0|False|1|1
3229|1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21|23|320.324|0.6633000000000002|87.46000000000001|6|2|0.4|3|3|2|23|0|0.8639190651701679|0.6601171055740339|2.530943378743064|-1.0127250515289137|1|0|False|1|1
3235|2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid|CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O|21|319.40700000000004|2.918700000000001|57.61000000000001|4|1|0.1333333333333333|4|2|1|21|0|0.6829097001636526|0.5074987761345975|2.3737048936417207|-1.1086383423659476|1|0|True|1|1
3236|1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one|CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1|19|259.3929999999999|3.5537000000000027|20.31|2|0|0.5882352941176471|5|2|1|19|2|0.7536522811652422|0.2249102039748105|2.3266571426490046|-0.7126968409401263|1|0|False|1|1
3238|2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-4-methylpentanoic acid|CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O|22|308.37800000000004|0.5328000000000004|112.65|4|4|0.5|8|1|1|22|6|0.5594935353474306|0.3353240511307799|2.9383826932888386|0.3623701920265227|1|0|False|1|1
3241|2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine|NC1=NCC2c3ccccc3Cc3ccccc3N12|19|249.317|2.4668|41.62|3|1|0.1875|0|4|2|19|2|0.7789519520165337|0.4129671805074368|2.900535805652666|-0.0759549790615105|1|0|False|1|1
3242|4-methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methylpyrimidine|COc1cc(C)nc(-n2nc(C)cc2OC)n1|17|234.259|1.2963399999999998|62.06|6|0|0.3636363636363636|3|2|2|17|0|0.800530265612454|0.499478211915605|2.594387040105696|-1.7404970121957593|1|0|False|1|1
3245|3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one|CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1|28|380.53200000000015|3.900800000000003|32.78|4|0|0.4583333333333333|9|3|2|28|4|0.6178718696092249|0.4927556920975445|2.895563470001001|-0.2828855643437999|1|0|False|1|1
3247|3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one|CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O|20|268.356|3.7375000000000025|37.3|2|1|0.5|0|4|1|20|6|0.7277739364016139|0.2389229226823334|3.799672544517604|2.39381217732726|1|0|False|1|1
3259|3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I|29|835.8950000000001|6.084200000000003|75.99000000000001|5|2|0.05|0|5|3|29|0|0.2123560791550992|0.5500341552798967|3.802755492440584|0.3065913867174724|0|1|False|1|1
3260|2-(hydroxymethyl)-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol|OCC1OC(n2cnc3c2ncn2ccnc32)C(O)C1O|21|291.26700000000005|-1.3095000000000003|117.93|9|3|0.4166666666666667|2|4|3|21|8|0.5362493741359382|0.3657785984498107|3.828357472589733|0.7776724778021854|1|0|False|1|1
3261|8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine|Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2|21|294.745|3.2717000000000027|43.07|4|0|0.0625|1|4|3|21|0|0.691129049070368|0.4919207756756973|2.4286359281244767|-1.0351923514161|1|0|False|1|1
3269|13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol|CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O|21|288.38699999999994|2.5800000000000005|60.69|3|3|0.6666666666666666|0|4|1|21|12|0.687428138033629|0.306280983365689|3.871542080008624|2.5070653379725294|1|0|False|1|1
3271|13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol|CC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1CC(O)C2O|28|378.5120000000001|4.453400000000006|49.69|3|2|0.52|3|5|2|28|12|0.8293730242731185|0.6095493887314827|3.641218506049924|1.3914016862194711|1|0|False|1|1
3274|4-[(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-4-oxobutanoic acid|CC12CCC3c4ccc(OC(=O)CCC(=O)O)cc4CCC3C1CCC2=O|27|370.44500000000016|3.8820000000000014|80.67000000000002|4|1|0.5909090909090909|4|4|1|27|8|0.6424631161187564|0.5521902290671027|3.5517342269510515|1.3074406322607146|1|0|False|1|1
3275|1-[2-[2-(diethylamino)ethoxy]phenyl]-3-phenylpropan-1-one|CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1|24|325.452|4.222700000000004|29.54|3|0|0.3809523809523809|10|2|2|24|0|0.6125095095106854|0.3515951906731614|1.858230797301056|-0.7783503744539958|1|0|False|1|1
3276|N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)acetamide|O=C(Cn1ccnc1[N+](=O)[O-])NCCO|15|214.181|-1.1002|110.29|6|2|0.4285714285714285|5|1|1|15|0|0.4771158381600897|0.4166652262120892|2.510078334563767|-1.1997221337974|1|0|False|1|1
3278|2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid|C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl|19|303.141|3.6057000000000015|63.60000000000001|3|1|0.2307692307692307|6|1|1|19|0|0.6438970754146427|0.4532984212731472|2.535282481986057|0.105248282152921|1|0|False|1|1
3280|1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline|CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC|29|395.4990000000002|5.420400000000005|49.81|5|0|0.375|10|3|3|29|0|0.4586673488507538|0.5644676828117814|2.242867887230215|-0.1113328594226172|0|0|False|1|1
3285|17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol|C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C|22|296.4100000000001|3.612600000000002|40.46|2|2|0.6|0|4|1|22|10|0.7180018360911579|0.2546580771601586|3.9347104482886746|1.5931756948324591|1|0|False|1|1
3290|N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine|CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21|22|312.482|5.019600000000005|6.48|3|0|0.3684210526315789|5|3|2|22|2|0.7651953187356423|0.2779357712374372|2.741457197336885|-1.113860463838109|0|0|True|1|1
3292|3-ethyl-5-phenylimidazolidine-2,4-dione|CCN1C(=O)NC(c2ccccc2)C1=O|15|204.229|1.2994|49.41|2|1|0.2727272727272727|2|2|1|15|2|0.7380128478007799|0.2613954914731291|2.528943882030968|-0.6725941765918265|1|0|False|1|1
3293|6-ethoxy-2,2,4-trimethyl-1H-quinoline|CCOc1ccc2c(c1)C(C)=CC(C)(C)N2|16|217.312|3.692700000000002|21.26|2|1|0.4285714285714285|2|2|1|16|0|0.8153192987016581|0.2221301008612009|2.3543474263972826|-0.3475424999161312|1|0|True|1|1
3294|7-ethoxyphenoxazin-3-one|CCOc1ccc2nc3ccc(=O)cc-3oc2c1|18|241.246|2.6915000000000004|52.33|4|0|0.1428571428571428|2|3|1|18|0|0.6471329534282265|0.3358704970379412|2.2021979703706123|-0.8205914464581165|1|0|False|1|1
3295|6-ethoxy-1,3-benzothiazole-2-sulfonamide|CCOc1ccc2nc(S(N)(=O)=O)sc2c1|16|258.324|1.3424|82.28|5|1|0.2222222222222222|3|2|2|16|0|0.9002834195387214|0.6649914880409106|2.198228894928752|-2.068804848266769|1|0|False|1|1
3307|7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene|CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl|23|342.855|4.2040200000000025|43.07|5|0|0.2352941176470588|2|4|3|23|0|0.6999722373289553|0.5771127006241655|2.751278234512295|-0.9633281701706042|1|0|False|1|1
3308|2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid|CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3|21|287.35900000000004|3.383000000000002|62.32000000000001|2|2|0.4705882352941176|4|3|2|21|2|0.9057842881790305|0.5018185288166555|3.254636912994293|0.4375277938327619|1|0|False|1|1
3309|2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one|CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1|28|379.50400000000025|4.137700000000003|44.81000000000001|4|1|0.4347826086956521|7|4|2|28|2|0.7853696263331172|0.7403179968068474|2.677887726276205|-1.1419322316249612|1|0|True|1|1
3316|2-hexoxybenzamide|CCCCCCOc1ccccc1C(N)=O|16|221.3|2.7446|52.32|2|1|0.4615384615384615|7|1|1|16|0|0.7196343659923656|0.3237192046034266|1.5899669368867944|-0.6386010866571687|1|0|False|1|1
3326|1-methyl-5-[[methyl(1-phenylpropan-2-yl)amino]methyl]-2-phenyl-4-propan-2-ylpyrazol-3-one|CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O|28|377.5320000000001|4.362400000000004|30.17|4|0|0.375|7|3|3|28|2|0.6122396207978269|0.6168135111364081|2.8342703788956314|-0.7903238636981461|1|0|False|1|1
3330|2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]propanedinitrile|N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1|18|254.171|2.4002600000000003|81.2|5|1|0.1|3|1|1|18|0|0.6628591208058274|0.477410263841061|2.642147608095525|-1.1602745024107832|1|0|True|1|1
3332|2-(4-phenylphenyl)acetic acid|O=C(O)Cc1ccc(-c2ccccc2)cc1|16|212.248|2.980700000000001|37.3|1|1|0.0714285714285714|3|2|2|16|0|0.8487600767385667|0.3195636691548539|1.3329548298633842|-0.2228284898336874|1|0|False|1|1
3335|4-oxo-4-(4-phenylphenyl)butanoic acid|O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1|19|254.28500000000005|3.4011000000000022|54.37|2|1|0.125|5|2|2|19|0|0.831821064493135|0.4768899852360501|1.488964328139902|-0.2619408646329473|1|0|False|1|1
3336|3,3-diphenyl-N-(1-phenylethyl)propan-1-amine|CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1|24|315.46000000000004|5.559400000000005|12.03|1|1|0.217391304347826|7|3|3|24|2|0.6016825276163219|0.3319080930416355|2.174070002753364|-0.4318170725257416|0|0|False|1|1
3337|N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine|CCNC(C)Cc1cccc(C(F)(F)F)c1|16|231.261|3.2459000000000024|12.03|1|1|0.5|4|1|1|16|2|0.8383597745599245|0.1888252430223622|2.3635166625467594|-0.9762463740375312|1|0|False|1|1
3340|9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7,8-diol|Oc1ccc(C2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1|21|306.769|1.7082|77.30000000000001|3|4|0.25|1|3|2|21|2|0.6058045539970717|0.3609284679593357|3.936529481442793|0.8309623423252332|1|0|True|1|1
3341|9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol|Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1|21|305.761|2.734400000000001|72.72|4|4|0.25|1|3|2|21|2|0.6113669325066001|0.4241313540712979|3.054888542720498|0.950178441707043|1|0|True|1|1
3342|2-(3-phenoxyphenyl)propanoic acid|CC(C(=O)O)c1cccc(Oc2ccccc2)c1|18|242.274|3.6670000000000016|46.53|2|1|0.1333333333333333|4|2|2|18|2|0.8893527006971171|0.4428066449830137|2.086236143970096|-0.2594335913546277|1|0|False|1|1
3343|5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol|CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1|22|303.358|2.0576|92.95|5|5|0.2941176470588235|6|2|2|22|4|0.5631106475775396|0.4081951418168132|2.9821575787279784|0.4262778931914046|1|0|False|1|1
3344|8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one|O=C1NCC2(CCN(CCc3ccccc3)CC2)O1|19|260.337|1.8035|41.57000000000001|3|1|0.5333333333333333|3|3|1|19|0|0.9008052178700257|0.3544474619286992|2.7841984430153044|-0.3607825920890737|1|0|False|1|1
3345|N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide|CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1|25|336.47900000000004|4.136700000000004|23.550000000000004|2|0|0.4090909090909091|6|3|2|25|0|0.7914868412582013|0.3594980457057715|1.9772786334369168|-1.263803552249928|1|0|False|1|1
3348|2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid|CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1|37|501.66700000000014|5.510500000000006|81.0|4|3|0.40625|10|4|3|37|2|0.3413059210334571|0.6583261644024478|3.0205202353192764|-0.3302656333261566|0|1|False|1|1
3349|6-fluoro-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-2-carboxamide|NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1|20|279.22700000000003|-0.5031999999999992|110.52|4|3|0.25|1|3|1|20|4|0.6014958684301971|0.3366484715337394|3.970704519698861|-0.4040571746157899|1|0|False|1|1
3351|1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone|O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1|27|388.85100000000017|2.791900000000001|51.24000000000001|5|0|0.35|5|4|2|27|0|0.7879645861429155|0.6614455295956886|1.96696237858583|-1.4048327403423482|1|0|False|1|1
3352|5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile|N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F|26|437.152|4.279179999999999|84.69999999999999|5|1|0.1666666666666666|2|2|2|26|2|0.7115155756202003|0.7397989994464338|3.6436342825414574|-1.1224836157646811|1|0|False|1|1
3355|[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium|O=C([NH2+]CC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F|28|415.354|2.4145000000000003|64.17|4|2|0.5882352941176471|7|2|1|28|2|0.6718879374399531|0.582735203459371|3.7652368893082953|-0.6007766441603534|1|0|False|1|1
3356|N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide|O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F|28|414.34600000000006|3.440700000000001|59.59|4|2|0.5882352941176471|7|2|1|28|2|0.6715843719947417|0.5802375191681628|3.0062374887088943|-0.8992731820778539|1|0|False|1|1
3357|6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid|CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1|26|369.3430000000002|1.6991999999999998|65.78|5|1|0.4117647058823529|4|3|2|26|0|0.8887969358156732|0.7838888881982462|2.672037940167886|-0.8553944046508577|1|0|False|1|1
3363|5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F|17|246.194|-1.6836|104.55|6|3|0.5555555555555556|2|2|1|17|6|0.5776171321259124|0.3356934148814366|3.473377071505359|0.6963745697774709|1|0|False|1|1
3364|6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|30|453.8790000000002|2.6878199999999994|112.74|6|2|0.3684210526315789|4|4|2|30|6|0.6840735128490479|0.7580007396721246|3.670748550645284|-0.6242770726992569|1|0|False|1|1
3365|2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol|OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F|22|306.276|0.7357999999999993|81.64999999999999|7|1|0.2307692307692307|5|3|3|22|0|0.7515159753061997|0.6824914997932469|2.769642038505438|-0.8641077469924136|1|0|False|1|1
3367|2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O|20|285.235|-1.8409|139.54000000000002|9|4|0.5|2|3|2|20|8|0.4718336471857848|0.2411810471547769|3.742329367828722|1.06082713921308|1|0|False|1|1
3369|7-chloro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|21|302.73600000000005|3.292900000000002|32.67|2|0|0.125|1|3|2|21|0|0.7953754116327587|0.2955432228052453|2.234657179754203|-0.7975790584051813|1|0|False|1|1
3371|2-[3-(trifluoromethyl)anilino]benzoic acid|O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1|20|281.23299999999995|4.1472000000000016|49.33|2|2|0.0714285714285714|3|2|2|20|0|0.8882248174804237|0.4510949955266064|1.7496777534333958|-1.2786344615530398|1|0|False|1|1
3372|2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol|OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1|30|437.5310000000002|4.308100000000003|29.950000000000003|5|1|0.4545454545454545|6|4|2|30|0|0.7278115473639666|0.7205070351180749|2.420443979070928|-1.2816055796992036|1|1|False|1|1
3374|7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid|CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23|19|261.252|2.346|59.3|3|1|0.2857142857142857|1|3|2|19|2|0.8567514806798587|0.4742716139179663|2.87731591976932|-0.5024988202369842|1|0|False|1|1
3377|1-[bis(4-fluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium|Fc1ccc(C(c2ccc(F)cc2)[NH+]2CC[NH+](CC=Cc3ccccc3)CC2)cc1|30|406.5200000000001|2.551|8.88|0|2|0.2307692307692307|6|4|3|30|0|0.6227328908642936|0.2997666831052093|3.7718518299409887|-0.2223375257007899|1|0|False|1|1
3378|1-[bis(4-fluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine|Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1|30|404.5040000000001|5.3852000000000055|6.48|2|0|0.2307692307692307|6|4|3|30|0|0.5438612576373347|0.2725039289900936|2.1325034033675614|-0.9847506385569902|0|0|False|1|1
3380|5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one|CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21|23|313.28800000000007|2.5477000000000007|75.81|4|0|0.125|2|3|2|23|0|0.6313255490777444|0.5396633451150051|2.3540565998969107|-0.9696974406342956|1|0|False|1|1
3383|2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid|O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12|25|332.31100000000004|3.968600000000001|87.74|4|2|0.0|2|4|2|25|0|0.5423525515473746|0.6659936875039075|2.291218733468084|0.5899911280088442|1|0|False|1|1
3386|N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine|CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1|22|309.331|4.435000000000003|21.26|2|1|0.2941176470588235|6|2|2|22|2|0.8517964099245681|0.4080187160835426|2.4483500013071087|-0.3526108467226818|1|0|False|1|1
3393|7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one|CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|27|387.88600000000014|4.004900000000003|35.91|3|0|0.3333333333333333|6|3|2|27|0|0.7505075074463576|0.5089079985202343|2.4257919537408554|-1.2446006651940666|1|0|False|1|1
3394|2-(3-fluoro-4-phenylphenyl)propanoic acid|CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1|18|244.265|3.6808000000000014|37.3|1|1|0.1333333333333333|3|2|2|18|2|0.8937504426107861|0.3317301644473949|2.158984650757427|-0.4261728452124054|1|0|False|1|1
3396|8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one|O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2|35|475.58300000000014|5.305400000000005|35.580000000000005|3|1|0.3448275862068966|7|5|3|35|0|0.5034442668970902|0.692513098123112|2.975163740043529|-0.5761205300360859|0|1|False|1|1
3397|2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide|CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1|19|276.21399999999994|3.2081000000000017|72.24|3|1|0.3636363636363636|3|1|1|19|0|0.6801783581027343|0.4090008605265919|2.069760717464863|-1.7585190612076158|1|0|False|1|1
3398|10-chloro-11b-(2-fluorophenyl)-7-(2-hydroxyethyl)-3,5-dihydro-2H-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one|O=C1CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc2N1CCO|26|376.8150000000001|2.3513000000000006|53.010000000000005|4|1|0.3157894736842105|3|4|2|26|2|0.8931096040475427|0.7000596781704116|3.2149587558092145|-0.936605877792923|1|0|False|1|1
3400|7-chloro-1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC1CC1|24|342.8010000000001|4.073100000000004|32.67|2|0|0.2631578947368421|3|4|2|24|0|0.8270962173053389|0.3580695132125484|2.369312668243412|-0.9710767976763042|1|0|False|1|1
3401|1-[(2-fluorophenyl)-(4-fluorophenyl)-phenylmethyl]imidazole|Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1|26|346.38000000000005|5.001500000000004|17.82|2|0|0.0454545454545454|4|4|4|26|2|0.4754963444139793|0.3224213706654399|2.710154625160348|-0.9620173010356962|0|0|False|1|1
3403|7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid|CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21|30|411.473|4.628100000000003|82.69|4|3|0.2916666666666667|8|3|3|30|4|0.5047877346321323|0.8081187470637042|3.2909499869098093|0.0316891658825633|1|0|False|1|1
3404|2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine|COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1|22|318.339|3.201500000000001|56.84|4|1|0.5333333333333333|9|1|1|22|0|0.432027738820179|0.4491240261893287|2.459930671184236|-0.6907125105073679|1|0|False|1|1
3407|N-[3-chloro-2-[[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]methyl]phenyl]benzamide|CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1|28|401.89400000000006|2.882900000000001|61.88|4|1|0.3333333333333333|6|3|2|28|0|0.8080546395883952|0.8062969681010954|2.134983121585739|-1.9205546773902789|1|0|False|1|1
3410|N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide|COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1|25|344.41100000000006|2.2233|90.82|5|4|0.3157894736842105|9|2|2|25|4|0.4136022576828499|0.4879536966118817|3.0109378086456253|-0.0663157424758|1|0|False|1|1
3418|2-phosphonooxybenzoic acid|O=C(O)c1ccccc1OP(=O)(O)O|14|218.101|0.8562999999999998|104.06|3|3|0.0|3|1|1|14|0|0.649538483854728|0.3293660228389761|2.0872701906817444|0.4939739992736786|1|0|False|1|1
3424|(2-benzylphenyl)-(2,4,5-trimethyl-1H-pyrrol-3-yl)methanone|Cc1[nH]c(C)c(C(=O)c2ccccc2Cc2ccccc2)c1C|23|303.40500000000003|4.761760000000003|32.86|1|1|0.1904761904761904|4|3|3|23|0|0.6923963512111934|0.3977124495958805|2.0621374061099296|-0.5153260837185869|1|0|False|1|1
3427|5-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)-1H-1,2,4-triazole|CC(C)=CCCC(C)=CCCC(C)=CCSc1ncn[nH]1|21|305.491|5.316000000000005|41.57|3|1|0.5294117647058824|9|1|1|21|0|0.4959134566756377|0.3547089330097909|3.082199031123173|0.0795741673353238|0|0|False|1|1
3433|3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione|Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1|19|260.253|0.3730199999999992|85.82000000000001|6|1|0.25|2|3|3|19|0|0.7210598826929288|0.6188692063523461|2.540648362972993|-1.6005509710475263|1|0|False|1|1
3434|5-(morpholin-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one|O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1|23|324.29300000000006|0.6747000000000003|110.65|8|0|0.5384615384615384|5|3|1|23|2|0.4445207331716735|0.3132731895560204|3.364767319417667|-1.5326923691157393|1|0|False|1|1
3435|3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one|O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1|16|225.16|0.9739|98.18|6|0|0.25|3|2|1|16|0|0.4333097720182961|0.3462366209933725|2.981699244579101|-1.6412963580630002|1|0|False|1|1
3436|5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate|O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1|19|252.249|1.7820999999999998|66.16|4|0|0.0666666666666666|3|3|3|19|0|0.7122781802976276|0.5881886763834858|2.544264607860182|-0.568986508741921|1|0|False|1|1
3437|5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid|O=C(O)c1cc2cc(Cc3cccnc3)ccc2o1|19|253.257|3.1168000000000022|63.33|3|1|0.0666666666666666|3|3|3|19|0|0.7785119884237688|0.6106804933695328|2.0851236288392023|-0.3259170142544472|1|0|False|1|1
3439|2-[[4-[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid|CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1|32|442.4320000000002|1.0713999999999997|197.9|9|5|0.25|9|3|3|32|2|0.3174641410128518|0.1982790575041231|3.1880968063222888|-0.4938852102019905|0|0|False|1|1
3440|4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid|NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl|21|330.749|1.8907|122.63|5|3|0.0833333333333333|5|2|2|21|0|0.768936392874182|0.6663776104816619|2.2774055637520085|-1.7706752269165624|1|0|False|1|1
3444|1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole|Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1|20|377.0690000000001|3.664200000000003|39.94|4|0|0.3846153846153846|3|3|2|20|4|0.7670718047940196|0.5515637743289569|3.783275589375747|-0.6036719931974047|1|0|False|1|1
3455|1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine|Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1|33|450.5730000000001|5.3212000000000055|15.71|3|0|0.3571428571428571|10|4|3|33|0|0.4157580788125528|0.3684884001822189|2.163142552138801|-0.8077860750835607|0|0|False|1|1
3456|1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine|c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1|31|414.5930000000001|5.0430000000000055|15.71|3|0|0.3571428571428571|10|4|3|31|0|0.462049152668529|0.3624635447332469|2.019770701121008|-0.5764788226219515|0|0|False|1|1
3457|6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione|CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O|24|330.42800000000005|2.8616400000000004|64.09|4|1|0.4736842105263157|6|2|2|24|0|0.8856057957856238|0.7628228582376041|2.6094356442267035|-0.4533764502331458|1|0|False|1|1
3461|4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1|18|263.2|-1.2886|110.6|7|3|0.5555555555555556|2|2|1|18|6|0.6120873727300361|0.301562663170083|3.8632725293690937|1.2986545260508495|1|0|False|1|1
3463|5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid|Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1|18|250.338|3.573240000000002|46.53|2|1|0.5333333333333333|6|1|1|18|0|0.7849558299886599|0.32673240806378|2.0048308106072987|-0.3555232484348056|1|0|False|1|1
3468|[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium|CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1|28|372.53600000000006|4.4596000000000044|9.49|2|0|0.24|4|3|2|28|0|0.7332076636758533|0.2922659505928938|2.7711809174437274|-0.3058964650196429|1|0|True|1|1
3473|5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one|CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1|21|294.391|3.2338000000000022|66.76|4|2|0.5882352941176471|10|1|1|21|2|0.6501296660848443|0.4068819143020608|2.5828448345876023|1.476038082373976|1|0|False|1|1
3475|1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea|Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1|22|323.4180000000001|1.6298199999999994|78.50999999999999|4|2|0.5333333333333333|3|3|1|22|4|0.8860379615947154|0.4969481308147074|3.1301716453593897|-0.8696284838089956|1|0|False|1|1
3476|4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide|CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O|34|490.6260000000003|3.0740000000000016|124.68|5|3|0.5416666666666666|7|3|1|34|0|0.5417624275928407|0.5257337206646713|2.7773976227012493|-0.8794340876796444|1|0|False|1|1
3478|N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methylpyrazine-2-carboxamide|Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1|31|445.5450000000002|2.07812|130.14999999999998|6|3|0.4285714285714285|7|3|2|31|0|0.5981616815314104|0.6709696418578773|2.3437970602457536|-1.3052927749674412|1|0|False|1|1
3487|3-ethyl-3-phenylpiperidine-2,6-dione|CCC1(c2ccccc2)CCC(=O)NC1=O|16|217.26799999999992|1.771|46.17|2|1|0.3846153846153846|2|2|1|16|2|0.7672998421844797|0.2626931566082686|2.686528469344614|0.0215112908393562|1|0|False|1|1
3488|5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide|COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1|33|494.0130000000003|3.641700000000003|113.6|5|3|0.391304347826087|8|3|2|33|0|0.51917970894521|0.7398884494104245|2.191595884107798|-1.213635613591467|1|0|False|1|1
3489|N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide|CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1|19|297.40500000000003|2.636400000000001|71.95|5|1|0.3333333333333333|3|2|2|19|0|0.9449944063958292|0.7078689938431137|2.1302024938203754|-2.1359992164275154|1|0|False|1|1
3497|3-[[3-(1H-indol-3-yl)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamoyl]-5-methylhexanoic acid|CC(C)CC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)c1ccccc1|34|463.57800000000015|4.209600000000002|111.29|3|4|0.3703703703703703|11|3|3|34|6|0.3412767749933563|0.4054373357642356|3.1862139549095074|-0.1243463909681449|1|0|False|1|1
3498|N'-hydroxy-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide|CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C|28|388.4680000000002|1.499|123.32|4|5|0.45|9|2|2|28|4|0.3298366018319869|0.3393185020374599|3.1372495616870912|0.0292181938394989|1|0|False|1|1
3499|3-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione|COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C|33|442.5190000000003|3.650100000000003|79.36|5|2|0.2307692307692307|7|5|4|33|0|0.4284185741345839|0.8612455129448247|2.617241700062604|-0.5627469391416241|1|0|False|1|1
3500|3-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione|COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CC(O)CN(C)C)C(=O)NC3=O|35|470.5290000000003|3.254100000000003|88.72999999999999|7|2|0.2592592592592592|5|6|5|35|2|0.3851710450249785|0.5840252200647059|3.3419458621231293|-0.269970463656877|1|0|False|1|1
3501|3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile|Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O|29|378.4350000000002|4.596480000000004|62.75|4|1|0.1666666666666666|2|6|5|29|0|0.4880340142942995|0.5446175237682369|2.8103028336091374|-0.0671516140484517|1|0|False|1|1
3509|5-acetamido-4-amino-6-[2-phenylethyl(propyl)carbamoyl]oxane-2-carboxylic acid|CCCN(CCc1ccccc1)C(=O)C1OC(C(=O)O)CC(N)C1NC(C)=O|28|391.4680000000001|0.5418000000000018|121.96|5|3|0.55|8|2|1|28|8|0.5946055950585414|0.4719805414592424|3.78543933887817|-0.3010804806459535|1|0|False|1|1
3510|1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide|CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2|23|312.4170000000001|2.3184|50.16|4|1|0.5555555555555556|2|4|2|23|4|0.9256729590726124|0.6019167771347117|3.724570660169542|-1.0600050005909436|1|0|False|1|1
3513|2-chloro-5-[[4-(3-nitrophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid|O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1ccc(Cl)c(C(=O)O)c1|27|387.73500000000007|2.426|138.64|6|3|0.0|5|3|2|27|0|0.4064217873254926|0.6331291746652206|2.423752157264218|-1.0095447112623557|1|0|False|1|1
3517|2-[(2,6-dichlorophenyl)methylideneamino]guanidine|NC(N)=NN=Cc1c(Cl)cccc1Cl|14|231.086|1.6007000000000005|76.76|2|2|0.0|2|1|1|14|0|0.4603413037777288|0.2924957225592501|2.4815623670686566|-1.116745986897829|1|0|False|1|1
3519|N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide|NC(N)=NC(=O)Cc1c(Cl)cccc1Cl|15|246.097|1.3359|81.47|1|2|0.1111111111111111|2|1|1|15|0|0.6097254058343433|0.2463331110336548|2.330133888034686|-0.8941798475985664|1|0|False|1|1
3534|5-(4-morpholin-4-ylphenyl)sulfanylquinazoline-2,4-diamine|Nc1nc(N)c2c(Sc3ccc(N4CCOCC4)cc3)cccc2n1|25|353.451|2.782000000000001|90.29|7|2|0.2222222222222222|3|4|3|25|0|0.7480069243041928|0.6883050952334011|2.418934903194556|-1.536986911249936|1|0|False|1|1
3536|4-[(7-hydroxy-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide|O=S(=O)(Nc1ccccn1)c1ccc(N=Cc2c(O)[nH]c3ccc4ncsc4c23)cc1|31|449.51700000000017|4.429600000000002|120.33|7|3|0.0|5|5|5|31|0|0.3429031512160089|0.4953768412253695|2.9874960112947058|-1.4762520945079356|1|1|False|1|1
3537|5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine|CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1|23|324.45300000000003|4.242900000000002|77.82|5|2|0.2222222222222222|2|3|3|23|0|0.7368276618659242|0.7586101217832639|2.389193378743064|-1.1955567988128346|1|0|False|1|1
3538|4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline|CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3|22|293.326|2.7669000000000006|69.2|5|1|0.1764705882352941|1|4|2|22|0|0.8219087960958998|0.6069112225728508|2.7025639821867564|-0.0081724636502091|1|0|False|1|1
3539|4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline|CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3|22|295.3420000000001|2.2841|68.87|5|2|0.2352941176470588|1|4|2|22|2|0.7920181124371043|0.6125889480409775|3.1793415723368845|0.2880308555380181|1|0|True|1|1
3540|N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide|CNCCNS(=O)(=O)c1cccc2cnccc12|18|265.338|0.7324999999999997|71.09|4|2|0.25|5|2|2|18|0|0.7819784417856627|0.6977323474242921|2.181944837756621|-1.2261886767772832|1|0|False|1|1
3541|N-[2-[3-(4-bromophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide|O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12|27|446.3700000000001|3.5786000000000024|71.09|4|2|0.15|8|3|3|27|0|0.5193465752944636|0.905185384632847|2.4426774411279624|-1.0620753879127591|1|0|False|1|1
3542|5-(2-methylpiperazin-1-yl)sulfonylisoquinoline|CC1CNCCN1S(=O)(=O)c1cccc2cnccc12|20|291.37600000000003|1.2171999999999998|62.3|4|1|0.3571428571428571|2|3|2|20|2|0.9034102652048522|0.6044831501878433|2.826440728658973|-1.1669409553467052|1|0|False|1|1
3543|2-N-(4-aminocyclohexyl)-6-N-benzyl-9-cyclopentylpurine-2,6-diamine|NC1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1|30|405.5500000000003|4.235300000000003|93.68|7|3|0.5217391304347826|6|5|3|30|0|0.5680044654674818|0.7091203865443282|2.516856228070946|-0.8601641155507266|1|1|False|1|1
3544|N-(2-aminoethyl)isoquinoline-5-sulfonamide|NCCNS(=O)(=O)c1cccc2cnccc12|17|251.311|0.4718|85.08|4|2|0.1818181818181818|4|2|2|17|0|0.8269382165503686|0.6654469535962236|2.166383889532865|-1.3962768741173417|1|0|False|1|1
3545|5-piperazin-1-ylsulfonylisoquinoline|O=S(=O)(c1cccc2cnccc12)N1CCNCC1|19|277.34900000000005|0.8287|62.3|4|1|0.3076923076923077|2|3|2|19|0|0.8829149999565677|0.5903326151368817|2.202964468000042|-1.5653975663904898|1|0|False|1|1
3546|2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]guanidine|NC(N)=NCCNS(=O)(=O)c1cccc2cnccc12|20|293.35200000000003|-0.2134999999999993|123.46|4|3|0.1666666666666666|5|2|2|20|0|0.3995015017486459|0.5899782992085366|2.3828578283584694|-0.8416140774421399|1|0|False|1|1
3547|5-(1,4-diazepan-1-ylsulfonyl)isoquinoline|O=S(=O)(c1cccc2cnccc12)N1CCCNCC1|20|291.37600000000003|1.2188|62.3|4|1|0.3571428571428571|2|3|2|20|0|0.9034566339582102|0.604503498449107|2.2119470951261864|-1.63875118741553|1|0|False|1|1
3548|5-(azepan-4-ylsulfanyl)isoquinoline|c1cc(SC2CCCNCC2)c2ccncc2c1|18|258.39|3.469000000000001|24.92|3|1|0.4|2|3|2|18|2|0.8925475304623987|0.4154467680000342|2.9236467020394787|-0.7810990805318169|1|0|False|1|1
3552|4-(dichlorosulfamoyl)benzoic acid|O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1|15|270.093|1.6831|74.67999999999999|3|1|0.0|3|1|1|15|0|0.8477693705486263|0.399002261896983|2.2534384442477027|-0.8170462496186001|1|0|False|1|1
3559|4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1|26|375.87100000000015|4.425600000000004|40.540000000000006|3|1|0.3809523809523809|6|3|2|26|0|0.759345285057915|0.6206143095859242|2.1227326079667783|-0.9418661763302464|1|0|False|1|1
3561|1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene|Clc1cc(Cl)c(OCC#CI)cc1Cl|14|361.393|4.421500000000001|9.23|1|0|0.1111111111111111|2|1|1|14|0|0.4304197664247793|0.148765959272488|2.594816618080801|-1.0318103236231997|1|0|False|1|1
3563|10-bromo-11b-(2-fluorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one|O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1|23|377.213|3.0736000000000008|41.57|3|1|0.2352941176470588|1|4|2|23|2|0.8308262076876867|0.4923028766724698|3.188291794942144|-0.7689966158500086|1|0|False|1|1
3564|7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole|COc1ccc2c3c([nH]c2c1)C(C)=NCC3|16|214.268|2.5416000000000007|37.38|2|1|0.3076923076923077|1|3|2|16|0|0.77784045550314|0.3297766321556973|2.6111233917362924|0.7231741317482062|1|0|True|1|1
3565|1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol|CC1=NCCc2c1[nH]c1cc(O)ccc21|15|200.241|2.2386|48.38|2|2|0.25|0|3|2|15|0|0.6727789385705408|0.3362837811940378|2.835311294116977|1.3320327575338868|1|0|True|1|1
3568|5-(methoxymethyl)-4-[2,3,4-trihydroxy-6-(methoxymethyl)phenyl]benzene-1,2,3-triol|COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O|24|338.312|1.8800000000000008|139.84|8|6|0.25|5|2|2|24|0|0.4541452433820669|0.234147777688525|2.9401862440077746|0.6181382517234458|0|0|True|1|1
3569|2-[[2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide|CC(C)C(NC(=O)C(Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)NC(CO)Cc1ccccc1|40|566.7640000000004|4.072400000000003|112.57|5|3|0.4375|12|3|3|40|6|0.3059934785556013|0.6109164695359923|3.500901684912713|-0.2013442635878724|0|0|False|1|1
3570|3-ethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione|CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O|27|353.3810000000001|4.332500000000004|66.89|3|2|0.0909090909090909|1|6|5|27|0|0.4404906589004895|0.4366062535413693|2.522378032843939|0.045948754938337|1|0|False|1|1
3593|5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one|COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O|22|302.28200000000004|2.518500000000001|96.22|6|3|0.1875|2|3|2|22|2|0.7885404127535282|0.5545280015150632|2.911946982961096|1.712658452604068|1|0|False|1|1
3598|3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol|Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl|21|406.907|6.609000000000001|40.46|2|2|0.0769230769230769|2|2|2|21|0|0.550692990866757|0.441910786911567|2.739459940342844|-0.0059157210196761|0|0|False|1|1
3601|9H-fluoren-9-yl-[6-[9H-fluoren-9-yl(dimethyl)azaniumyl]hexyl]-dimethylazanium|C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21|38|502.74600000000027|8.239600000000008|0.0|0|0|0.3333333333333333|9|6|4|38|0|0.1596591824529376|0.3041934344017187|2.9091216791178702|0.0589171342504236|0|0|False|1|1
3606|4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol|CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1|20|270.372|4.785200000000004|40.46|2|2|0.3333333333333333|5|2|2|20|4|0.8200551330488968|0.4579647134350432|2.8163482189987104|0.2470916235115549|1|0|False|1|1
3618|2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid|O=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1|28|393.46400000000006|3.5538000000000025|74.68|3|1|0.1363636363636363|4|4|3|28|2|0.7355544131809953|0.7511287491034053|2.423292923274328|-0.8638258799679642|1|0|False|1|1
3624|5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine|CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21|24|314.41200000000003|4.131800000000002|55.92|2|2|0.0952380952380952|2|4|4|24|0|0.3319037898661971|0.4340935442818549|2.485018088270955|0.2714126882606084|1|0|True|1|1
3627|1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane|CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1|22|314.8600000000001|4.066900000000003|6.48|2|0|0.3684210526315789|3|3|2|22|2|0.8424641571336473|0.2101950942558891|2.2558723415676543|-1.325792285125823|1|0|False|1|1
3634|1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one|CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12|25|356.4910000000001|3.660700000000002|52.57|5|2|0.35|7|3|3|25|0|0.634506807646777|0.8708800344578835|2.508408332601345|-1.008030693837804|1|0|False|1|1
3635|1-[3-(diethylamino)propylamino]-4-(hydroxymethyl)thioxanthen-9-one|CCN(CC)CCCNc1ccc(CO)c2sc3ccccc3c(=O)c12|26|370.51800000000014|4.050800000000003|52.57|5|2|0.3809523809523809|8|3|3|26|0|0.4639016167202832|0.8534039034461832|2.511461506095678|-1.009120583253273|1|0|False|1|1
3638|6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol|CN1CCc2cc3c(cc2C1O)OCO3|15|207.229|0.8941000000000001|41.93000000000001|4|1|0.4545454545454545|0|3|1|15|2|0.6858182664036843|0.3166995172553756|3.021213291691076|1.03212094882134|1|0|False|1|1
3646|4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline|COc1c2c(cc3c1OCO3)CCN(C)C2|16|221.25599999999991|1.4118|30.93|4|0|0.5|1|3|1|16|0|0.7171697076058045|0.2631125154325054|2.5328203817028463|0.9185029058170688|1|0|False|1|1
3652|2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol|CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12|23|335.8790000000001|3.783000000000002|48.39|4|2|0.5|9|2|2|23|2|0.7317801043771165|0.6313092659340028|2.7933005953724823|-1.2308202182668735|1|0|False|1|1
3654|4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide|N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2O)cc1|21|280.331|2.1307400000000003|119.97|3|5|0.0|4|2|2|21|0|0.3349438148628667|0.3027485425947497|2.3466356628724885|0.451335594803019|0|0|False|1|1
3655|9-amino-1,2,3,4-tetrahydroacridin-1-ol|Nc1c2c(nc3ccccc13)CCCC2O|16|214.268|2.1867000000000005|59.14|3|2|0.3076923076923077|0|3|2|16|2|0.7063208414516735|0.437121489954155|2.773968603123878|0.2044995783925813|1|0|False|1|1
3656|1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea|CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1|19|286.35299999999995|0.9669|95.5|4|3|0.4166666666666667|6|1|1|19|0|0.6788888479910308|0.4567383080903879|1.912509002696116|-0.8748931987999368|1|0|False|1|1
3658|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol|OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1|26|374.91200000000015|3.055900000000001|35.940000000000005|4|1|0.4285714285714285|8|3|2|26|2|0.720292463198365|0.6703347366146517|2.4583368113951654|-1.1687594999792348|1|0|False|1|1
3667|2-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid|CC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O|23|357.23300000000006|4.392100000000004|63.6|3|1|0.5294117647058824|4|3|1|23|2|0.8680058595068006|0.4637914353269965|3.162310975761324|0.4861633287413915|1|0|False|1|1
3668|3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide|CNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)ncnc32)C(O)C1O|29|510.292|0.4081999999999988|134.42|9|4|0.3333333333333333|5|4|3|29|8|0.3630281277674569|0.376175938167515|3.772029580433012|-0.2312787922717344|0|0|False|1|1
3671|2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one|CC(C)C(=O)c1c(C(C)C)nn2ccccc12|17|230.311|3.296400000000002|34.370000000000005|3|0|0.4285714285714285|3|2|2|17|0|0.7581170106168678|0.3936947681548516|2.498112401238549|-0.711893737076341|1|0|False|1|1
3672|2-[4-(2-methylpropyl)phenyl]propanoic acid|CC(C)Cc1ccc(C(C)C(=O)O)cc1|15|206.285|3.073200000000001|37.3|1|1|0.4615384615384615|4|1|1|15|2|0.8215995486924975|0.2372765469504949|2.1917554204925054|0.1372349832244066|1|0|False|1|1
3674|3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one|COc1cc(OC)c(C=C2C(=O)Nc3ccccc32)c(OC)c1|23|311.33700000000005|3.2051000000000016|56.790000000000006|4|1|0.1666666666666666|4|3|2|23|0|0.8810126211958613|0.7102422106302875|2.183297642796319|-0.0841888848133695|1|0|False|1|1
3676|2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide|CCN(CC)CC(=O)Nc1c(C)cccc1C|17|234.343|2.5837400000000006|32.34|2|1|0.5|5|1|1|17|0|0.8489671904749567|0.2882098738835921|1.8113130701348688|-1.6869798382630472|1|0|False|1|1
3678|N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine|CCN(CCCc1ccccc1)CCCc1ccccc1|21|281.443|4.5739000000000045|3.24|1|0|0.4|9|2|2|21|0|0.6503589923023259|0.3116255738635545|1.6659808412758412|-0.6268091772147761|1|0|False|1|1
3682|1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol|Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2|20|277.4080000000001|2.6099200000000007|41.49|3|2|0.6470588235294118|6|2|1|20|4|0.8396178049105526|0.4027968563713077|3.272200050178101|-0.1055728425643585|1|0|False|1|1
3683|2-[3-[1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid|CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1|31|465.3770000000004|4.294800000000003|70.08|4|1|0.391304347826087|9|3|2|31|2|0.5984478924785043|0.7274369270387979|2.7716264031689697|-1.222514671511513|1|0|False|1|1
3687|1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I|17|354.1|-1.2181000000000002|104.55|6|3|0.5555555555555556|2|2|1|17|6|0.578029884636738|0.3781134158688138|3.627854997926765|0.910464343233765|1|0|False|1|1
3689|4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol|CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1|24|325.45200000000006|3.7688000000000033|43.7|3|2|0.4285714285714285|5|3|2|24|4|0.8793321565506861|0.606157889776424|2.7818789560098853|0.0566109231966916|1|0|False|1|1
3693|3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O|29|405.45100000000025|0.8762000000000008|116.25|6|2|0.5|9|2|1|29|6|0.5858608536730584|0.44701442755545|3.4428543155507905|-0.1074924473269724|1|0|False|1|1
3696|3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2ccccc2CCc2ccccc21|21|280.415|3.875000000000002|6.48|2|0|0.3684210526315789|4|3|2|21|0|0.8384623265941306|0.2135892446690116|1.933124074404427|-0.7707274896709951|1|0|False|1|1
3700|7-amino-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one|COc1cc2c(c(N)c1OC)C(=O)C(=Cc1cc(C)c(O)c(C)c1)C2|25|339.3910000000001|3.4308400000000026|81.78|5|2|0.25|3|3|2|25|0|0.6612135585590482|0.7534404561312135|2.761994675090669|0.524793326880512|1|0|False|1|1
3702|4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide|CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1|24|365.842|2.0834|92.5|4|2|0.1875|3|3|2|24|2|0.8705249450646535|0.7261580821892637|2.794945665119167|-1.647918267066138|1|0|False|1|1
3703|3-(3,4-dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine|CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21|19|292.209|4.789500000000003|12.03|1|1|0.25|2|3|2|19|4|0.8388324899809108|0.2508650423797783|2.9144373474953333|-0.2269958642054683|1|0|False|1|1
3704|2-(3H-inden-4-yloxymethyl)morpholine|C1=Cc2cccc(OCC3CNCCO3)c2C1|17|231.295|1.6231|30.49|3|1|0.4285714285714285|3|3|1|17|2|0.8572289465993015|0.3168043053820836|3.220932548687517|0.4995605383317649|1|0|False|1|1
3705|2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid|O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21|28|422.3960000000001|1.6840000000000002|174.19|7|4|0.0|3|4|3|28|0|0.4610998813938984|0.403686128267592|2.95837900215254|0.0289517573132571|1|0|False|1|1
3707|3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol|O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12|21|277.283|4.4197000000000015|81.23999999999998|3|3|0.0|2|4|4|21|0|0.4739050590661312|0.4806487759474434|2.7134933051736585|0.3126886750706429|1|0|False|1|1
3708|2-hydroxy-3-(3-oxoindol-2-yl)-1H-indole-5-sulfonic acid|O=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)=Nc2ccccc21|24|342.33200000000005|2.4373000000000005|119.82|5|3|0.0|2|4|3|24|0|0.6178783236796794|0.6447058691970007|2.752985731659363|-0.0510822327850332|1|0|False|1|1
3709|4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid|CC1(C)C(C=CC=CC=CC=C2N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2c1ccc1ccccc21|53|754.0070000000001|9.055500000000004|114.99|5|2|0.3255813953488372|14|6|4|53|0|0.0571727345521814|0.4570909800376755|3.712046727511635|0.1336013019079415|0|1|False|1|1
3710|4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid|Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1|28|380.4440000000001|3.269420000000001|94.55|4|2|0.2727272727272727|9|3|3|28|0|0.5571486538144703|0.7620163743936059|2.159215139599372|-0.7726369046358927|1|0|True|1|1
3711|3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypropylphosphonic acid|Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1|29|416.414|2.9724200000000014|114.78000000000004|4|3|0.2857142857142857|9|3|3|29|0|0.3664769030726352|0.6771584789380743|2.4678803061366104|-0.7004014513678274|1|0|True|1|1
3714|3-(14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile|N#CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3|28|364.4080000000001|4.586080000000004|73.61|3|2|0.1304347826086956|2|6|5|28|0|0.4808594929073764|0.4769519689319126|2.7475126103287035|-0.0494011698435178|1|0|False|1|1
3715|2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1|25|357.793|3.9273200000000026|68.53|4|1|0.1578947368421052|4|3|3|25|0|0.7678065120522066|0.8438996847090174|2.077671303066275|-0.7206065066225199|1|0|False|1|1
3717|2-[1-(4-chlorobenzoyl)-5-formyl-2-methylindol-3-yl]acetic acid|Cc1c(CC(=O)O)c2cc(C=O)ccc2n1C(=O)c1ccc(Cl)cc1|25|355.77700000000004|3.731220000000002|76.37|4|1|0.1052631578947368|4|3|3|25|0|0.7232983009492653|0.8464087545332691|2.2685977244709576|-0.56050398086292|1|0|False|1|1
3718|2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid|CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1|21|281.311|3.0351000000000017|57.61|2|1|0.1764705882352941|3|3|2|21|2|0.94038427563492|0.4591874681901205|2.448215791742662|-0.3918990212557761|1|0|False|1|1
3723|3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid|CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|21|627.9420000000002|2.793100000000001|95.5|3|3|0.25|4|1|1|21|0|0.4479102249993569|0.4174198756559365|2.881707722996272|-0.445810697060281|0|0|False|1|1
3725|2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)prop-2-enenitrile|COc1cc(C=C(C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O|24|437.189|3.2064800000000013|110.78|6|3|0.0588235294117647|4|2|2|24|0|0.222870992466326|0.6881517420836584|2.566523218191202|-0.0184621031531041|1|0|True|1|1
3726|4-[4-(3-iodophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine|CS(=O)c1ccc(-c2nc(-c3cccc(I)c3)c(-c3ccncc3)[nH]2)cc1|27|485.3500000000001|5.147700000000004|58.64|3|1|0.0476190476190476|4|4|4|27|2|0.4072385961985005|0.6737583992383465|3.033418973585782|-1.2234396051380296|0|1|False|1|1
3728|5,7-diiodoquinolin-8-ol|Oc1c(I)cc(I)c2cccnc12|13|396.953|3.1496000000000013|33.120000000000005|2|1|0.0|0|2|2|13|0|0.6937765865040759|0.3694269939416108|2.672639750008827|-0.3204552442347922|1|0|False|1|1
3729|1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine|CC(C)NC(C)Cc1ccc(I)cc1|14|303.187|3.220200000000002|12.03|1|1|0.5|4|1|1|14|2|0.8422566341126255|0.204005812056216|2.52617029628761|-1.0305707285850711|1|0|False|1|1
3735|2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid|CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O|17|570.9340000000001|3.7359000000000018|63.32000000000001|2|2|0.3636363636363636|4|1|1|17|2|0.428417314500305|0.3989967745981413|3.52983468772495|0.2819259370696176|0|0|False|1|1
3737|3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid|CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|20|613.9150000000002|2.5166000000000004|95.5|3|3|0.1818181818181818|3|1|1|20|0|0.4570393361716031|0.4005681285885503|2.791618057834876|-0.3876144020016549|0|0|False|1|1
3745|2-phenyl-7-propan-2-yloxychromen-4-one|CC(C)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1|21|280.32300000000004|4.247200000000003|39.44|3|0|0.1666666666666666|3|3|3|21|0|0.7197537478153053|0.4745768165263341|1.928404389662937|-0.0649579783665904|1|0|False|1|1
3747|3-phenyl-7-propan-2-yloxychromen-4-one|CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1|21|280.32300000000004|4.247200000000003|39.44|3|0|0.1666666666666666|3|3|3|21|0|0.7197537478153053|0.4745768165263341|1.9560159281244776|-0.0802192271673999|1|0|False|1|1
3749|2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one|CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1|32|428.5400000000001|4.777400000000004|87.13000000000001|5|1|0.4|7|5|3|32|0|0.5867441988589208|0.949553652138262|3.161445337046884|-0.5627429294736971|1|1|False|1|1
3752|6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1|16|256.096|2.0098|90.71|5|2|0.0|1|2|2|16|0|0.8138095128696987|0.5807816181543071|2.200129594229452|-1.3129255565581752|1|0|False|1|1
3753|2,5-dihydroxy-3-(1-methylindol-3-yl)-6-phenylcyclohexane-1,4-dione|Cn1cc(C2C(=O)C(O)C(c3ccccc3)C(=O)C2O)c2ccccc21|26|349.3860000000001|1.9193|79.53|5|2|0.238095238095238|2|4|3|26|8|0.740782039968873|0.7631816660675986|3.731673310009001|0.1152452650672808|1|0|False|1|1
3754|2,5-dihydroxy-3-(4-methoxyphenyl)-6-phenylcyclohexane-1,4-dione|COc1ccc(C2C(=O)C(O)C(c3ccccc3)C(=O)C2O)cc1|24|326.34800000000007|1.4362|83.83|5|2|0.2631578947368421|3|3|2|24|8|0.8914791076118673|0.7249419093794568|3.4863873679730712|0.3371348938200875|1|0|False|1|1
3756|10-amino-9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one|Cn1cc2c3c1C(=O)C(N)=C(Cl)C3=NCC2|16|235.67399999999995|0.9757000000000002|60.38|4|1|0.2727272727272727|0|3|1|16|0|0.7287018873206471|0.3559354520090688|3.556168405418261|1.4942605568417808|1|0|True|1|1
3758|1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione|CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21|16|222.248|0.0792999999999997|72.68|5|1|0.5|2|2|2|16|0|0.7816409579492779|0.5763174668836328|2.5766189583536985|-0.9733052031649252|1|0|False|1|1
3759|N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide|Cc1cc(C(=O)NNCc2ccccc2)no1|17|231.255|1.4176199999999997|67.16|4|2|0.1666666666666666|4|2|2|17|0|0.7807773221849421|0.6629364930306367|2.0475180732063336|-1.9641301739635173|1|0|False|1|1
3760|1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole|Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1|25|416.1350000000001|6.454800000000002|27.05|3|0|0.1666666666666666|6|3|3|25|2|0.4616906207935435|0.5293753445317226|2.896491251841395|-0.981834181365628|0|0|False|1|1
3762|4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol|CCC(NC(C)C)C(O)c1ccc(O)c(O)c1|17|239.315|1.9078|72.72|4|4|0.5384615384615384|5|1|1|17|4|0.5922201213727966|0.3467140880158666|3.168576011452396|0.5768198686260352|1|0|True|1|1
3764|3-(4-hydroxyphenyl)-7-methoxychromen-4-one|COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1|20|268.268|3.1742000000000017|59.67|4|1|0.0625|2|3|3|20|0|0.7751029818957302|0.6610445995692141|1.9569554715047968|0.5989206870677053|1|0|False|1|1
3768|3,4,5-trihydroxy-6-[2-(pyridine-4-carbonyl)hydrazinyl]oxane-2-carboxylic acid|O=C(NNC1OC(C(=O)O)C(O)C(O)C1O)c1ccncc1|22|313.266|-2.7917999999999985|161.24|8|6|0.4166666666666667|4|2|1|22|10|0.3225844099375275|0.1366472868431415|3.815886626948725|0.1070946056026818|0|0|False|1|1
3769|[2-(pyridine-4-carbonyl)hydrazinyl]methanesulfonic acid|O=C(NNCS(=O)(=O)O)c1ccncc1|15|231.23300000000003|-0.8386999999999993|108.39|5|3|0.1428571428571428|4|1|1|15|0|0.4603650017003182|0.4043071324301803|2.467911730436187|-1.2244590927666663|1|0|False|1|1
3774|3-ethyl-4-[(1-methylpyrrol-2-yl)methyl]oxolan-2-one|CCC1C(=O)OCC1Cc1cccn1C|15|207.273|1.7668|31.23|3|0|0.5833333333333334|3|2|1|15|4|0.7072096763765247|0.2613680520560628|3.561215295668504|0.76110276611748|1|0|False|1|1
3775|(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium|CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C|26|353.5300000000001|4.111500000000003|43.09|1|1|0.4347826086956521|8|2|2|26|0|0.7131154199141896|0.4061092768161491|2.683126564219892|0.1435087612122|1|0|False|1|1
3778|1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one|Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C|17|230.31100000000004|2.607820000000001|26.93|3|0|0.3571428571428571|2|2|2|17|0|0.778714805456139|0.3419093104716045|2.1253950099342003|-0.926379410376441|1|0|False|1|1
3779|4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol|CC(C)NCC(O)c1ccc(O)c(O)c1|15|211.261|1.1291999999999998|72.72|4|4|0.4545454545454545|4|1|1|15|2|0.5632719285067509|0.3237466264031681|2.598742343569429|0.4962933505846134|1|0|True|1|1
3781|N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine|CC(CN1c2ccccc2Sc2cccnc21)N(C)C|20|285.416|3.634400000000002|19.370000000000005|4|0|0.3125|3|3|2|20|2|0.8569759910442083|0.4262821843142798|2.945483643638731|-1.340614627031515|1|0|False|1|1
3783|4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol|CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1|22|301.386|2.871200000000001|61.72|4|3|0.3333333333333333|7|2|2|22|6|0.7357108216476381|0.6737899023118438|3.0048036925738604|-0.1374340109611077|1|0|False|1|1
3785|4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxybutanamide|O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NO|22|298.298|1.7214|86.71000000000001|4|2|0.1875|4|3|2|22|0|0.5109968392884076|0.7178604478595579|2.091580181008098|-0.6467819895742909|1|0|False|1|1
3786|N-hydroxy-2-(2-phenylthiophen-3-yl)acetamide|O=C(Cc1ccsc1-c1ccccc1)NO|16|233.29200000000003|2.463|49.33|3|2|0.0833333333333333|3|2|2|16|0|0.6316918074632084|0.5196125972601875|2.1887735589603725|-0.9923688854653312|1|0|False|1|1
3790|N-[(4-bromo-2,3,5,6-tetramethylphenyl)methoxy]benzamide|Cc1c(C)c(CONC(=O)c2ccccc2)c(C)c(C)c1Br|22|362.26700000000005|4.544380000000004|38.33|2|1|0.2777777777777778|4|2|2|22|0|0.8110702312778821|0.4772120098828138|2.389677972571372|-0.5964531823256272|1|0|False|1|1
3791|2-hydroxy-1-(4-methoxyphenyl)-2-phenylethanone|COc1ccc(C(=O)C(O)c2ccccc2)cc1|18|242.27400000000003|2.6115000000000013|46.53|3|1|0.1333333333333333|4|2|2|18|2|0.8381813407570087|0.538814412198149|2.03761713944521|-0.1983204080714389|1|0|False|1|1
3792|N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide|COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC|26|358.4380000000001|2.574200000000001|60.03|5|1|0.35|9|2|2|26|0|0.7465527474075159|0.6872227675376659|1.7732010384626076|-1.1155457930801504|1|0|False|1|1
3794|4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol|COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC|22|297.3140000000001|3.0962000000000014|76.50000000000001|6|2|0.125|4|3|3|22|0|0.7206212294021629|0.781592067929357|1.955675005538405|-0.4997449945359727|1|0|False|1|1
3795|2-bromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol|COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC|23|376.2100000000001|3.8587000000000025|76.50000000000001|6|2|0.125|4|3|3|23|0|0.6738461971559412|0.8459393683194278|2.172148293683893|-0.5612146449701912|1|0|False|1|1
3796|2,6-dibromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol|COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC|24|455.10600000000017|4.621200000000003|76.50000000000001|6|2|0.125|4|3|3|24|0|0.5598057879274675|0.886518730112952|2.3300043309705|-0.5304914285786834|1|0|False|1|1
3797|3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one|CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1|25|331.45900000000006|5.323200000000005|20.31|2|0|0.2608695652173913|7|3|3|25|0|0.5458796961954645|0.380072240557436|1.9088204669458744|-0.8630092124069917|0|0|False|1|1
3798|6,7-dimethoxy-N-phenylquinazolin-4-amine|COc1cc2ncnc(Nc3ccccc3)c2cc1OC|21|281.31500000000005|3.390600000000002|56.27000000000001|5|1|0.125|4|3|3|21|0|0.7940400286227499|0.7831353966908743|1.811137189158524|-0.8237872014659234|1|0|False|1|1
3801|5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole|CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21|33|525.3310000000002|7.803200000000006|15.29|3|0|0.32|6|4|3|33|0|0.3053552240248966|0.4673923651589313|3.273488044552812|-0.3386266675842393|0|1|True|1|1
3802|8-methyl-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine|Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1cccnc1N2|23|307.40099999999995|2.7727200000000005|43.76|5|1|0.3333333333333333|0|4|2|23|0|0.8126307678109457|0.5379615911752631|2.526832769529518|-0.7301410410262654|1|0|False|1|1
3803|7-amino-4-chloro-3-methoxyisochromen-1-one|COc1oc(=O)c2cc(N)ccc2c1Cl|15|225.631|2.0372|65.46|4|1|0.1|1|2|2|15|0|0.754601240229627|0.536097964788851|2.6128573214305586|0.2434972034483133|1|0|False|1|1
3809|4-(dimethylamino)-N-[4-(hydroxyamino)-4-oxobutyl]benzamide|CN(C)c1ccc(C(=O)NCCCC(=O)NO)cc1|19|265.313|0.7679999999999997|81.67|4|3|0.3846153846153846|6|1|1|19|0|0.4029305279655227|0.4520090415069926|1.880899831098482|-1.0748925876426685|1|0|False|1|1
3810|4-(dimethylamino)-N-[5-(hydroxyamino)-5-oxopentyl]benzamide|CN(C)c1ccc(C(=O)NCCCCC(=O)NO)cc1|20|279.3399999999999|1.1580999999999997|81.67|4|3|0.4285714285714285|7|1|1|20|0|0.3972477875409626|0.461972775087119|1.893501529657172|-0.9455101924281848|1|0|False|1|1
3811|4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide|CN(C)c1ccc(C(=O)NCCCCCC(=O)NO)cc1|21|293.3669999999999|1.5481999999999996|81.67|4|3|0.4666666666666667|8|1|1|21|0|0.3857220023379196|0.4570729255897101|1.914322930776997|-0.8497042458592238|1|0|False|1|1
3812|4-(dimethylamino)-N-[8-(hydroxyamino)-8-oxooctyl]benzamide|CN(C)c1ccc(C(=O)NCCCCCCCC(=O)NO)cc1|23|321.4209999999999|2.3284|81.67|4|3|0.5294117647058824|10|1|1|23|0|0.3508499552558115|0.3783910803150955|1.9590063595122944|-0.7758169201323347|1|0|False|1|1
3815|3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one|O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21|24|311.34400000000005|4.199000000000002|60.68|1|3|0.05|0|6|5|24|0|0.3942363304326359|0.2439800773811216|2.555404201606485|0.5954187274109669|1|0|False|1|1
3817|N-[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide|Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O|46|628.8139999999999|4.328140000000003|120.0|5|4|0.4324324324324324|15|4|3|46|8|0.199874123748593|0.4420578281969912|3.896832824356624|-0.0417217455463564|0|1|False|1|1
3818|4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol|COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC|23|317.3850000000001|2.2751|70.95|5|3|0.3333333333333333|8|2|2|23|2|0.6516444229914286|0.693654160330213|2.3536127847215944|0.0771802422128435|1|0|False|1|1
3820|9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one|O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1|20|327.181|4.092000000000002|44.89|1|2|0.0625|0|4|3|20|0|0.6416609516725437|0.3501109080166988|2.3035131428715427|-0.1395059508545049|1|0|False|1|1
3821|2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one|CNC1(c2ccccc2Cl)CCCCC1=O|16|237.7299999999999|2.897800000000001|29.1|2|1|0.4615384615384615|2|2|1|16|2|0.8571565291687986|0.2422750230446295|2.962066930883076|0.0221426356790062|1|0|False|1|1
3822|3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione|O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1|29|395.43400000000014|2.423800000000001|75.17|5|1|0.3181818181818182|5|4|3|29|0|0.6735760490733903|0.9200133102388344|2.144533503541614|-1.374259402809107|1|0|False|1|1
3823|1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone|CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1|36|531.4399999999999|4.205800000000003|69.06|7|0|0.3846153846153846|7|5|3|36|4|0.4554144970214469|0.6694273985211147|3.4373369828621243|-0.7667863299784113|0|1|True|1|1
3824|4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione|CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O|24|322.3640000000001|2.966800000000001|57.690000000000005|3|0|0.2105263157894736|5|3|2|24|0|0.7952899956190195|0.5323871380581741|2.378799319827122|0.2350454809214834|1|0|True|1|1
3825|2-(3-benzoylphenyl)propanoic acid|CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1|19|254.285|3.105700000000001|54.37|2|1|0.125|4|2|2|19|2|0.8528036890699656|0.4645161373899164|2.146445483239232|-0.0786232223134526|1|0|False|1|1
3826|5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid|O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O|19|255.273|2.291|59.3|3|1|0.2|3|3|2|19|2|0.855918702387755|0.5460756933701814|2.6937597067515693|-0.450514966331|1|0|False|1|1
3827|2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one|CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1|22|309.4340000000001|4.014400000000004|20.31|3|0|0.3157894736842105|0|4|2|22|0|0.7325276241844827|0.3148466787295233|2.667507251417525|-0.0053906582348999|1|0|False|1|1
3828|4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one|COc1c2occc2c(OC)c2c(=O)cc(C)oc12|19|260.24499999999995|2.8648200000000017|61.81|5|0|0.2142857142857142|2|3|3|19|0|0.7085712012777102|0.5718301442880449|2.7129415414925866|1.5080850545327316|1|0|False|1|1
3830|N-(furan-2-ylmethyl)-7H-purin-6-amine|c1coc(CNc2ncnc3nc[nH]c23)c1|16|215.216|1.5579999999999996|79.63|5|2|0.1|3|3|3|16|0|0.6925924860226649|0.711699598509513|2.490935013809871|-1.402265304972444|1|0|False|1|1
3831|2-[6-(furan-2-ylmethylamino)purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol|OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C(O)C1O|27|377.3570000000001|-0.9962000000000006|158.92|11|5|0.4375|5|4|3|27|10|0.3732847221091752|0.2023260364637655|3.789148172658932|0.3233565403671889|0|0|False|1|1
3832|2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol|OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O|25|347.3310000000001|-0.3571000000000001|138.69|10|4|0.4|5|4|3|25|8|0.4871717938422192|0.3043936414625134|3.618453934488053|0.241812224380564|1|0|False|1|1
3836|N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-4-methoxybenzenesulfonamide|COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1|31|456.9950000000001|5.294600000000004|58.64000000000001|4|1|0.1666666666666666|9|3|3|31|0|0.4746417494043486|0.7783825459123284|2.198805801504495|-1.301184571032329|0|0|False|1|1
3837|N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide|COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1|34|501.0480000000002|4.6814000000000044|70.08|5|1|0.2307692307692307|11|3|3|34|0|0.4136647192927338|0.7199409452770442|2.487020515499939|-1.0834855746423002|0|0|False|1|1
3846|2-butyl-6-hydroxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one|CCCCc1nc2ccc(O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1|34|452.5180000000001|4.340100000000003|109.58|7|2|0.1923076923076923|7|5|5|34|0|0.3801454715295719|0.5652134855704175|2.43210696654889|-0.9391803875832824|1|1|False|1|1
3851|2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine|Ic1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1|30|508.4470000000003|5.675700000000005|15.27|2|1|0.3333333333333333|6|6|3|30|4|0.4316892855983758|0.4678034803285636|3.864335657735422|0.1000415044957833|0|0|False|1|1
3854|4-[(1-anilino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(4-fluorophenyl)phenyl]-2-[4-(3-oxo-1H-isoindol-2-yl)butyl]hexanoic acid|CC(C)CC(NC(=O)C(CCc1ccc(-c2ccc(F)cc2)cc1)CC(CCCCN1Cc2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1|52|705.8710000000003|8.128300000000007|115.81|4|3|0.3488372093023256|18|5|4|52|6|0.0904980965703636|0.432756745701828|3.7603998368573457|-0.3687469293360229|0|1|False|1|1
3858|2-benzylbutanedioic acid|O=C(O)CC(Cc1ccccc1)C(=O)O|15|208.213|1.4046|74.6|2|2|0.2727272727272727|5|1|1|15|2|0.7666037270099341|0.3323117171790735|2.117321367959674|0.2848126251436333|1|0|False|1|1
3869|2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide|CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1|24|328.4120000000001|2.1354|95.57999999999998|4|4|0.3157894736842105|8|2|2|24|4|0.5968389616111595|0.5167982168991003|2.8085671704560475|-0.2070266383288166|1|0|False|1|1
3873|2-(furan-2-ylmethylsulfinyl)-N-[4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]acetamide|O=C(CS(=O)Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1|30|431.55800000000033|2.6606000000000014|84.67|6|1|0.4545454545454545|11|3|2|30|2|0.5508521751429535|0.5979488299602956|3.3421056001610454|-1.437905250450114|1|0|False|1|1
3877|4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one|Nc1ccn(C2CSC(CO)O2)c(=O)n1|15|229.261|-0.5941000000000001|90.37|7|2|0.5|2|2|1|15|4|0.7038615838122525|0.3378624805129178|3.806440570393778|1.4615989713898194|1|0|False|1|1
3878|6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine|Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1|16|256.09599999999995|2.0098|90.71|5|2|0.0|1|2|2|16|0|0.8138095128696987|0.5807816181543071|2.424396377446234|-1.1139340653748997|1|0|False|1|1
3881|2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile|N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1|20|319.84200000000004|4.407480000000002|41.61|5|0|0.1428571428571428|2|3|2|20|2|0.7689388614433412|0.5086071471254604|3.746364489652972|-1.0091422112183197|1|0|False|1|1
3883|2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole|Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1|25|369.3680000000001|3.515220000000001|67.87|4|1|0.25|5|3|3|25|2|0.7472859639825712|0.8718603353299932|3.115992768634463|-0.7679646389673878|1|0|False|1|1
3884|4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione|CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O|18|242.274|3.077400000000001|54.37|3|1|0.2|2|2|1|18|0|0.6401329437967432|0.3494452975308471|2.479997843574332|1.3333320913907332|1|0|True|1|1
3885|2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione|CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O|18|242.274|2.7521000000000013|43.370000000000005|3|0|0.3333333333333333|0|3|1|18|0|0.6568917748341816|0.2467132667087018|2.6241323490688373|1.5160145662228444|1|0|True|1|1
3894|5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid|O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O|28|381.38400000000007|3.414000000000002|121.46|6|5|0.0952380952380952|6|3|3|28|0|0.4148485446287407|0.4309484387762084|2.410556065372722|0.0985840856011356|1|0|True|1|1
3895|5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid|O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O|27|365.3850000000001|3.7084000000000015|101.23|5|4|0.0952380952380952|6|3|3|27|0|0.5312241142069125|0.6338293155178912|2.254593370744905|-0.1381928293658222|1|0|True|1|1
3896|5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid|O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O|20|275.26000000000005|2.1137|110.02|5|5|0.0714285714285714|4|2|2|20|0|0.5465776520357241|0.3709997762239389|2.06932250867815|-0.11139986491266|1|0|True|1|1
3899|5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide|Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1|19|270.21|3.254120000000001|55.13|3|1|0.1666666666666666|2|2|2|19|0|0.9108229912132476|0.5108351473443284|2.0780158074298427|-2.0418514310873057|1|0|False|1|1
3902|4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile|N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1|22|285.31|2.65916|78.29|5|0|0.0588235294117647|3|3|3|22|0|0.7407442417149673|0.6454381258670936|2.383607011032911|-1.1664885764957775|1|0|False|1|1
3905|3-amino-2-hydroxy-2-(1H-imidazol-5-ylmethyl)-5-methylhexanoic acid|CC(C)CC(N)C(O)(Cc1cnc[nH]1)C(=O)O|17|241.291|0.1412999999999997|112.23|4|4|0.6363636363636364|6|1|1|17|4|0.5657037514768715|0.3206868211608008|3.708896011452397|0.3634614843764528|1|0|False|1|1
3913|6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole|c1ccc(C2CN3CCSC3=N2)cc1|14|204.298|2.1461|15.6|3|0|0.3636363636363636|1|3|1|14|2|0.6962524977611555|0.193900094821137|2.9495429972708376|-0.4683931707624357|1|0|False|1|1
3914|5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one|CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O|21|291.391|2.3334|58.56|4|2|0.5882352941176471|5|2|1|21|2|0.8739705938909597|0.5101627616200091|2.752479317346223|-0.3229057826326461|1|0|False|1|1
3915|1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid|CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1|31|420.5280000000002|4.894080000000004|64.33|3|1|0.4615384615384615|4|4|2|31|4|0.7645771813481718|0.6882298816152559|3.56900498636109|-0.1172649262789903|1|1|False|1|1
3916|3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine|COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2|23|328.481|4.495600000000004|15.71|4|0|0.3684210526315789|5|3|2|23|2|0.8027021109078473|0.4617996963183862|2.7917498261417126|-0.9955656056190564|1|0|False|1|1
3922|6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid|Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C|27|363.5010000000002|5.517120000000006|50.19|2|1|0.5|3|4|2|27|0|0.7812567975819253|0.4856207228784912|2.8833594707948187|0.1637173891790814|0|0|False|1|1
3923|3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one|C=CC(C)(C)c1cc(C=CC(=O)c2ccc(O)cc2)c(OC)cc1O|25|338.4030000000001|4.466100000000004|66.76|4|2|0.1904761904761904|6|2|2|25|0|0.4633070139579925|0.7881821217440297|2.596207344773928|1.133881946058428|1|0|False|1|1
3924|[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium|CC[NH+](CC)CC(=O)Nc1c(C)cccc1C|17|235.351|1.16664|33.54|1|2|0.5|5|1|1|17|0|0.7889166894215319|0.2404075706655522|3.230074274148249|-0.8546366957798117|1|0|False|1|1
3925|[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium|CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C|19|263.40500000000003|3.118440000000001|29.1|1|1|0.5625|6|1|1|19|0|0.7850319279468758|0.2450481452226937|2.516799169768861|-0.7806964133505684|1|0|False|1|1
3926|2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide|Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1|36|491.6260000000002|5.750040000000006|35.580000000000005|3|1|0.3666666666666666|9|4|3|36|0|0.4140559157228086|0.5952375696925349|2.2556836217859324|-1.258105961399245|0|1|False|1|1
3929|N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide|CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1|24|337.35100000000006|1.1235999999999997|71.11|5|1|0.5|4|3|1|24|2|0.8915973887511961|0.5368410334206012|2.7591682278505534|-1.823408692731492|1|0|True|1|1
3932|1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one|O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1|30|391.4740000000001|4.878100000000004|46.09|3|0|0.1153846153846153|5|5|4|30|0|0.4871624324764735|0.5263908891055071|2.42305553662756|-0.35052232945126|1|0|False|1|1
3933|2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate|NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]|23|649.9680000000001|2.618000000000001|95.61|5|2|0.1333333333333333|5|2|2|23|2|0.4862158687247325|0.7822313370586298|3.5549408587815305|0.4030443527009348|0|0|False|1|1
3937|1-[6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid|NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O|29|405.4950000000002|1.2352000000000007|132.95999999999998|5|4|0.5714285714285714|12|2|1|29|6|0.3844882105003128|0.2800705305986831|3.172402687291566|0.2010047927267621|1|0|False|1|1
3941|3-benzhydrylidene-1-azabicyclo[2.2.2]octane|c1ccc(C(=C2CN3CCC2CC3)c2ccccc2)cc1|21|275.395|4.214100000000004|3.24|1|0|0.3|2|5|2|21|0|0.7931411577032446|0.3066161326500134|2.987154368725328|0.0653009417236571|1|0|False|1|1
3942|3-(dithiophen-2-ylmethylidene)-1,1-dimethylpiperidin-1-ium|C[N+]1(C)CCCC(=C(c2cccs2)c2cccs2)C1|19|290.4770000000001|4.481700000000004|0.0|2|0|0.375|2|3|2|19|0|0.715320193077968|0.3736331777295107|3.206518593874168|-0.2651839075078999|1|0|False|1|1
3945|2-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone|CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1|25|337.463|4.236000000000003|40.540000000000006|3|1|0.4090909090909091|6|3|2|25|6|0.8017961908546781|0.5995670899479938|3.1094035318615134|0.5058530051083641|1|0|False|1|1
3946|2-(2-carboxyanilino)-4-chlorobenzoic acid|O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O|20|291.69|3.4800000000000013|86.63000000000001|3|3|0.0|4|2|2|20|0|0.8025749775778565|0.566205710112574|1.7733823688180124|-0.8229494389810899|1|0|False|1|1
3947|1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanone|CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1|30|418.9680000000002|5.781500000000007|23.55|3|0|0.2692307692307692|7|4|3|30|0|0.4540639646278159|0.5153904663960682|2.170035305947738|-1.0899120211262934|0|0|False|1|1
3948|1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21|25|351.353|1.7959|74.57000000000001|5|2|0.4117647058823529|3|3|2|25|2|0.8820346880702983|0.7497278224617058|3.1617481984987155|-0.530968809584492|1|0|False|1|1
3949|1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine|COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC|34|468.54400000000027|4.897800000000005|34.17|5|0|0.3333333333333333|8|4|3|34|0|0.4699915648169597|0.6685868652581425|2.24098807101144|-0.922171464026562|1|1|False|1|1
3951|5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one|CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2|30|408.49400000000014|5.527300000000007|86.99000000000001|5|3|0.32|5|3|2|30|2|0.5665861073446038|0.7778969743920331|3.4839840454961983|1.8886623184660736|0|0|False|1|1
3952|1-(2-bromo-1,2-diphenylethenyl)-4-ethylbenzene|CCc1ccc(C(=C(Br)c2ccccc2)c2ccccc2)cc1|23|363.29800000000006|6.5605000000000055|0.0|0|0|0.0909090909090909|4|3|3|23|0|0.4605746617328691|0.3750152736373992|1.965354698346968|-0.2892195788162131|0|0|False|1|1
3953|1-[(3,4-dichlorophenyl)methyl]indazole-3-carboxylic acid|O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12|21|321.16300000000007|4.089600000000002|55.12|3|1|0.0666666666666666|3|3|3|21|0|0.7903437394725361|0.6418221128651412|1.959846227994099|-1.6194405434869432|1|0|False|1|1
3954|4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide|CN(C)C(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1|34|478.05600000000015|3.670900000000004|44.98|2|2|0.3448275862068966|7|4|3|34|0|0.5450497541894281|0.6072607297210141|3.3572935428591784|-0.116286049494447|1|0|False|1|1
3955|4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide|CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1|34|477.0480000000002|5.088000000000005|43.78|3|1|0.3448275862068966|7|4|3|34|0|0.5163157587714763|0.7307882086111392|2.548578237545936|-0.3573437327263883|0|1|False|1|1
3956|7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12)c1ccccc1|24|349.77400000000006|0.7108000000000003|112.73|4|3|0.3125|4|3|1|24|6|0.6928658548844621|0.4524386866177736|3.474407477297266|0.2315686492973833|1|0|False|1|1
3958|7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O|21|321.163|3.101300000000001|61.69|3|2|0.0666666666666666|1|3|2|21|2|0.8476978945833689|0.5191310470320366|2.807837956019064|-0.3670798336237714|1|0|False|1|1
3959|4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate|CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1|30|458.4060000000002|3.8309000000000033|89.53999999999999|4|1|0.5909090909090909|14|1|1|30|2|0.4293558904190453|0.4397358326660194|3.022966221856424|-0.8767774784914569|1|0|False|1|1
3960|4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoic acid|CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1|30|459.4140000000001|5.165600000000004|86.71000000000001|3|2|0.5909090909090909|14|1|1|30|2|0.3762170645743505|0.3854532763297214|2.6684894863967603|-0.6910006016964234|0|0|False|1|1
3961|[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol|CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1|30|422.9200000000001|4.266800000000004|92.51|6|2|0.2727272727272727|8|4|4|30|0|0.4420801782398025|0.7625178705865487|2.492739815231559|-0.9741986831705968|1|1|False|1|1
3963|2-(2-acetyl-5-methylanilino)-2-(2,6-dichlorophenyl)acetamide|CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl|23|351.23300000000006|4.142920000000003|72.19|3|2|0.1764705882352941|5|2|2|23|2|0.7954035765854388|0.6847581695660354|2.707757235952746|-0.9560785731771304|1|0|False|1|1
3964|8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine|CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1|23|327.8150000000001|3.7714000000000025|28.07|4|0|0.2777777777777778|0|4|2|23|0|0.7369928778519519|0.4000313373002096|2.295151483651216|-0.7467709630614041|1|0|False|1|1
3965|2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid|CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1|18|246.30599999999995|2.7864000000000013|54.37|2|1|0.4666666666666667|4|2|1|18|4|0.8883440640479293|0.3252658970404248|2.863068855603755|0.6575145903396447|1|0|False|1|1
3968|2,6-ditert-butyl-4-(ethylaminomethyl)phenol|CCNCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|19|263.42499999999995|4.096700000000004|32.26|2|2|0.6470588235294118|3|1|1|19|0|0.8603480862292752|0.2811257923188839|2.241769508673654|-0.0683743571846104|1|0|False|1|1
3969|1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone|CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O|23|318.3770000000001|2.462100000000001|100.99|6|2|0.5|9|2|2|23|0|0.5438480315418144|0.6226519428621744|2.510086045163183|-0.3181989904139087|1|0|False|1|1
3970|1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide|CN1C2CCC1CC(NC(=O)c1nn(C)c3ccccc13)C2|22|298.39000000000004|1.9283|50.16|4|1|0.5294117647058824|2|4|2|22|4|0.9214480249487222|0.589711160228396|3.7144679306961503|-1.121680999039073|1|0|False|1|1
3971|8-phenyl-2-piperazin-1-ylchromen-4-one|O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12|23|306.36500000000007|2.869600000000001|45.48|4|1|0.2105263157894736|2|4|3|23|0|0.7905920543870296|0.6452316237787797|2.284725293335825|0.0209687396557912|1|0|False|1|1
3973|2-morpholin-4-yl-8-phenylchromen-4-one|O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12|23|307.34900000000005|3.2966000000000024|42.68000000000001|4|0|0.2105263157894736|2|4|3|23|0|0.7283788950081732|0.5344024243440905|2.1892642073629727|-0.2718057731949478|1|0|False|1|1
3976|6-anilinoquinoline-5,8-dione|O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21|19|250.257|2.456600000000001|59.06|4|1|0.0|2|3|2|19|0|0.8889873344165992|0.5847697558019169|2.164250621846195|0.013272034770842|1|0|True|1|1
3991|trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium|C[N+](C)(C)c1cccc(C(O)(O)C(F)(F)F)c1|17|250.23999999999995|1.583|40.46|2|2|0.4545454545454545|2|1|1|17|0|0.6177717944017119|0.2653860544761902|3.223503791142884|0.0056937205884176|1|0|False|1|1
3994|4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide|CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1|22|307.3939999999999|1.9383|81.67|4|3|0.5|9|1|1|22|0|0.3698244044282255|0.4152649140968957|1.936196497161536|-0.8110813255928954|1|0|False|1|1
3995|1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol|CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1|20|310.747|3.3625000000000007|58.28|3|3|0.5384615384615384|3|1|1|20|2|0.7503125443072508|0.3787421968102927|2.978110269025729|-0.5643667336047798|1|0|False|1|1
3999|2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol|COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1C(C2)[N+](C)(C)CC3|25|342.41500000000013|3.011700000000001|58.92|4|2|0.4|2|4|2|25|2|0.8239342622955291|0.6559564751142983|3.5446426014103825|1.9341170234107363|1|0|False|1|1
4000|1-(3,7-dimethylocta-2,6-dienyl)-3-methyl-9H-carbazol-2-ol|CC(C)=CCCC(C)=CCc1c(O)c(C)cc2c1[nH]c1ccccc12|25|333.475|6.570320000000007|36.02|1|2|0.3043478260869565|5|3|3|25|0|0.5088604053158876|0.4327391733840109|2.722779807605214|1.7458455634512038|0|0|False|1|1
4002|10-amino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one|Cn1cc2c3c1C(=O)C(N)=CC3=NCC2|15|201.229|0.4091999999999999|60.38|4|1|0.2727272727272727|0|3|1|15|0|0.660475204402969|0.3393471274512389|3.605477074847872|2.0524881261117667|1|0|True|1|1
4011|N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine|CNCCCC12CCC(c3ccccc31)c1ccccc12|21|277.41100000000006|4.211400000000004|12.03|1|1|0.4|4|5|2|21|0|0.8254375445230729|0.2812382430283029|3.3019958788281283|0.8309341841397668|1|0|False|1|1
4014|N-hydroxy-3-[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]prop-2-enamide|Cc1ccc(C(=O)c2c[nH]c(C=CC(=O)NO)c2)cc1|20|270.288|2.07272|82.19|3|3|0.0666666666666666|4|2|2|20|0|0.3440879608100549|0.548348231064612|2.474665245940887|-0.240595263417225|1|0|False|1|1
4015|3-[4-[4-(dimethylamino)benzoyl]-1H-pyrrol-2-yl]-N-hydroxyprop-2-enamide|CN(C)c1ccc(C(=O)c2c[nH]c(C=CC(=O)NO)c2)cc1|22|299.33|1.8303|85.43|4|3|0.125|5|2|2|22|0|0.3401851277527517|0.6690606721729396|2.594340507249809|-0.4245965090882953|1|0|False|1|1
4020|5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol|OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21|20|284.74600000000004|2.6092000000000004|35.830000000000005|3|1|0.1875|1|4|2|20|2|0.8737077174467991|0.4311974174091881|2.986313296019018|-0.1597236929613799|1|0|False|1|1
4022|4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium|C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1|19|281.76300000000003|2.5981000000000005|38.33|2|1|0.3571428571428571|3|1|1|19|0|0.6831227912617657|0.2929300995713576|2.700038292636944|-1.1201042142343471|1|0|False|1|1
4023|3-(2-carboxy-2-phenylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid|O=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1|25|376.1950000000001|4.7981000000000025|90.39|2|3|0.0|4|3|3|25|0|0.5708812204084774|0.550182048957604|2.5017930421967094|-0.3443573498842801|1|0|False|1|1
4024|N-(2-phenylcyclopentyl)-1-azacyclotridecen-2-amine|c1ccc(C2CCCC2NC2=NCCCCCCCCCCC2)cc1|25|340.5550000000001|6.225400000000007|24.39|2|1|0.6956521739130435|2|3|1|25|4|0.678204457201222|0.2601170050089266|3.4682729674770725|-0.116577602418528|0|0|False|1|1
4034|1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine|Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1|28|390.9580000000002|5.555620000000006|6.48|2|0|0.28|5|4|3|28|2|0.5626410757187412|0.2674830143997175|2.2943729045126027|-1.462995727997782|0|0|False|1|1
4036|2-(2,6-dichloro-3-methylanilino)benzoate|Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl|19|295.145|3.408920000000003|52.16|3|1|0.0714285714285714|3|2|2|19|0|0.9437114379351168|0.5595855133640879|2.4552649198558782|-1.1305887562170422|1|0|False|1|1
4037|2-(2,6-dichloro-3-methylanilino)benzoic acid|Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl|19|296.153|4.743620000000003|49.33|2|2|0.0714285714285714|3|2|2|19|0|0.8594044841056042|0.4582145179081563|1.914580600329252|-0.9814645490507156|1|0|False|1|1
4038|sodium;2-(2,6-dichloro-3-methylanilino)benzoate|Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl|19|295.145|3.408920000000003|52.16|3|1|0.0714285714285714|3|2|2|19|0|0.9437114379351168|0.5595855133640879|2.4552649198558782|-1.1305887562170422|1|0|False|1|1
4041|7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine|CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21|19|270.76300000000003|3.627200000000003|15.6|2|0|0.1875|1|3|2|19|0|0.7726586313728765|0.2426284151850345|2.1137851673007404|-0.6232655086957737|1|0|False|1|1
4044|2-(2,3-dimethylanilino)benzoic acid|Cc1cccc(Nc2ccccc2C(=O)O)c1C|18|241.29|3.7452400000000017|49.33|2|2|0.1333333333333333|3|2|2|18|0|0.8600549198257492|0.4315304848525021|1.6505178875303752|-0.8071005219378109|1|0|False|1|1
4045|N-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)acetamide|CCN(CC)CCNC(=O)COc1ccc(OC)cc1|20|280.368|1.5319999999999996|50.80000000000001|4|1|0.5333333333333333|9|1|1|20|0|0.7451437189924593|0.4117124898877055|1.7456998613255053|-1.5309627372867405|1|0|False|1|1
4046|[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol|OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1|26|378.31600000000014|4.447900000000003|45.150000000000006|3|2|0.4705882352941176|2|3|2|26|4|0.7594432549357207|0.5507650001418756|3.492235517125338|0.0278368452545461|1|0|False|1|1
4047|4-chloro-1-N-methyl-1-N-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide|CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1|23|382.8910000000001|1.177|106.76999999999998|5|1|0.5384615384615384|5|2|1|23|2|0.8222362328309456|0.551949616632916|3.206464029265198|-1.3597737024410177|1|0|False|1|1
4053|2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid|NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O|19|305.205|1.925|66.56|3|2|0.4615384615384615|8|1|1|19|2|0.720239222897486|0.4395605067616581|2.740646393142102|-0.0741250684270525|1|0|True|1|1
4056|2-methyl-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)naphthalene-1,4-dione|CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O|33|444.6590000000002|8.917900000000001|34.14|2|0|0.4193548387096774|11|2|1|33|0|0.3192157310143459|0.2109352714700091|3.033283141763293|1.3581977296431578|0|0|True|1|1
4060|5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione|CCC1(c2ccccc2)NC(=O)N(C)C1=O|16|218.256|1.4735000000000005|49.41|2|1|0.3333333333333333|2|2|1|16|2|0.764131318230403|0.2660413220036102|2.655797700113844|-0.8075259376470811|1|0|False|1|1
4062|N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide|Cc1cccc(C)c1NC(=O)C1CCCCN1C|18|246.354|2.7262400000000007|32.34|2|1|0.5333333333333333|2|2|1|18|2|0.8699043213708456|0.2505410678951011|2.3344541892189667|-1.0175976510536835|1|0|False|1|1
4066|10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine|c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2|23|322.47700000000015|4.631100000000005|6.48|3|0|0.4|2|6|2|23|2|0.7956818657710316|0.2406745092975774|3.580352541063561|-0.2841674790948738|1|0|True|1|1
4073|3-[2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid|CCCCN1C(=O)C(=CC=CC=C2Oc3ccccc3N2CCCS(=O)(=O)O)C(=O)N(CCCC)C1=S|37|547.6990000000004|4.043200000000003|107.46|7|1|0.4230769230769231|12|3|1|37|0|0.1808384235938864|0.3643530866948467|3.1866318960760083|-0.4771084328472919|0|0|True|1|1
4076|2-(3,4,5-trimethoxyphenyl)ethanamine|COc1cc(CCN)cc(OC)c1OC|15|211.261|1.2136000000000002|53.71000000000001|4|1|0.4545454545454545|5|1|1|15|0|0.7950998224200284|0.4452520769254615|1.7866944696481948|0.5197700966125933|1|0|False|1|1
4078|10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine|CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21|26|386.5860000000001|4.901100000000005|23.55|4|0|0.4285714285714285|4|4|2|26|4|0.7454999719210017|0.5176787766592101|3.392433688306271|-0.7370509397864383|1|0|False|1|1
4080|17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol|C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C|23|310.4370000000001|3.915600000000003|29.46|2|1|0.6190476190476191|1|4|1|23|10|0.7968347529245803|0.2461384994894581|3.8100701433275166|1.191766281363878|1|0|False|1|1
4084|3,3-dimethyl-6-[[2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|C=NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1|25|361.42300000000006|1.0600000000000005|99.07|5|2|0.4117647058823529|5|3|1|25|8|0.6034786742232948|0.5566754276368905|3.8762468077912207|0.649953211410024|1|0|False|1|1
4085|2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol|O=[N+]([O-])c1cccc(OC2OC(CO)C(O)C(O)C2O)c1|21|301.251|-1.2265000000000006|142.52|8|4|0.5|4|2|1|21|10|0.3998810007421199|0.224607046344377|3.434670048088874|0.8444460605755715|1|0|False|1|1
4086|5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol|CC(C)NCC(O)c1cc(O)cc(O)c1|15|211.261|1.1291999999999998|72.72|4|4|0.4545454545454545|4|1|1|15|2|0.6021334012552946|0.3237466264031681|2.770656189723276|0.5502456922372799|1|0|False|1|1
4095|6-(dimethylamino)-4,4-diphenylheptan-3-one|CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|23|309.45300000000003|4.292000000000004|20.31|2|0|0.3809523809523809|7|2|2|23|2|0.7601212787758543|0.338061959927657|2.7100048631239613|-0.1983270238113565|1|0|False|1|1
4097|diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium|CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21|25|340.4430000000001|3.953800000000003|35.53|3|0|0.3809523809523809|6|3|2|25|0|0.5898453885239513|0.4871914648334294|2.641896956653348|-0.0254670009755159|1|0|False|1|1
4098|N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine|CN(C)CCN(Cc1cccs1)c1ccccn1|18|261.394|2.7113000000000005|19.37|4|0|0.3571428571428571|6|2|2|18|0|0.7967911857797698|0.449723963108418|2.280833473329192|-2.0829436713298284|1|0|False|1|1
4100|N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide|CC(=O)N=c1sc(S(N)(=O)=O)nn1C|14|236.278|-1.4237999999999995|107.41|6|1|0.4|1|1|1|14|0|0.644909852483512|0.3362782546098343|3.102945970307521|-1.8687885238373645|1|0|False|1|1
4102|6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-]|26|379.41400000000016|-0.3855999999999993|108.0|7|1|0.4705882352941176|5|3|1|26|6|0.6945829459077618|0.4404976696298674|3.729099587346335|0.1904666818904846|1|0|False|1|1
4103|6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|26|380.42200000000014|0.9490999999999996|105.17|6|2|0.4705882352941176|5|3|1|26|6|0.7328552661597635|0.5212198431861216|3.3788888181155654|0.4268570221924078|1|0|False|1|1
4105|2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid|CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O|28|409.5520000000001|1.4098000000000015|121.52|5|4|0.55|12|1|1|28|6|0.4140911320388404|0.2902626979026277|3.0075776541127173|-0.0150004899408321|1|0|False|1|1
4106|1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine|CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2|24|356.56|4.4043000000000045|6.48|4|0|0.4|2|4|2|24|2|0.7353683668937369|0.2888134260291178|2.956197193590695|-0.7308671583120373|1|0|True|1|1
4108|N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine|COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC|42|582.9180000000005|7.223800000000008|66.58|6|4|0.6666666666666666|29|2|2|42|0|0.0759628350920717|0.4112583363891931|2.24266981936146|-0.206488376123038|0|0|False|1|1
4114|9-methoxyfuro[3,2-g]chromen-7-one|COc1c2occc2cc2ccc(=O)oc12|16|216.19199999999995|2.5478000000000005|52.58|4|0|0.0833333333333333|1|3|3|16|0|0.5863590335117103|0.4729187073304869|2.5214605154821097|1.2578445006157|1|0|False|1|1
4115|1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene|COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1|21|345.653|5.205900000000003|18.46|2|0|0.25|4|2|2|21|0|0.7085299188898861|0.3326614303163622|2.0621282358167843|-0.1392296028149952|0|0|False|1|1
4118|[4-cyano-5-methyl-4-(3,4,5-trimethoxyphenyl)hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium|COc1ccc(CC[NH+](C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC|35|485.6450000000003|3.684580000000003|74.38000000000001|6|1|0.5357142857142857|14|2|2|35|4|0.440050370098383|0.6099543069629578|3.974654069324245|0.2253296316933285|1|0|False|1|1
4119|7-methoxy-5-methyl-2-phenylchromen-4-one|COc1cc(C)c2c(=O)cc(-c3ccccc3)oc2c1|20|266.296|3.777020000000003|39.44|3|0|0.1176470588235294|2|3|3|20|0|0.7083058355664994|0.432251737006174|1.9582550666464995|0.4557476557824949|1|0|False|1|1
4134|diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium|CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.9521000000000006|46.53|3|1|0.3809523809523809|8|2|2|25|0|0.5925737001831433|0.5990179037945468|2.4803870603524665|-0.0990501811716399|1|0|False|1|1
4135|benzyl-dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium|Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1|31|426.6650000000002|6.380820000000007|18.46|2|0|0.5714285714285714|11|2|2|31|0|0.3064649978277645|0.2702212426366144|2.635786418534524|-0.6164297487643098|0|0|False|1|1
4138|2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid|CC(N)(Cc1ccc(O)c(O)c1)C(=O)O|15|211.217|0.4423000000000001|103.78000000000002|4|4|0.3|3|1|1|15|2|0.5430485662212737|0.2926370016461841|2.748962816942212|1.0935125655691136|1|0|True|1|1
4139|[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium|CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1|20|284.408|2.498900000000001|19.14|3|0|0.25|1|3|1|20|0|0.5050065314841863|0.2214341935311314|2.73833804813869|-1.5513954413757451|1|0|False|1|1
4142|N-hydroxy-4-(2-phenylsulfanylethyl)benzamide|O=C(NO)c1ccc(CCSc2ccccc2)cc1|19|273.357|3.1404000000000023|49.33|3|2|0.1333333333333333|5|2|2|19|0|0.4996706339031263|0.5897280897649371|1.816019852615426|-1.0920167810700685|1|0|False|1|1
4143|N-hydroxy-2-[4-(naphthalen-2-ylsulfonylamino)phenyl]acetamide|O=C(Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)NO|25|356.403|2.6885000000000003|95.5|4|3|0.0555555555555555|5|3|3|25|0|0.4837256111571184|0.7768090039130505|1.9202705211170537|-1.274012079701816|1|0|False|1|1
4144|3-[4-(benzenesulfonamido)phenyl]-N-hydroxypropanamide|O=C(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO|22|320.37|1.9254|95.5|4|3|0.1333333333333333|6|2|2|22|0|0.5595837059958374|0.6813059257273496|1.7744853919262091|-1.1742317212677864|1|0|False|1|1
4145|N-hydroxy-3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enamide|O=C(C=Cc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)NO|28|394.452|3.673000000000002|95.5|4|3|0.0|6|3|3|28|0|0.3376473469400682|0.813286848721398|1.9675779292780469|-0.8123047008823894|1|0|False|1|1
4146|N-hydroxy-3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-ynamide|O=C(C#Cc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)NO|28|392.436|3.0113000000000003|95.5|4|3|0.0|4|3|3|28|0|0.3613142395866463|0.7829214620163877|2.25796985235497|-1.0293301060389963|1|0|False|1|1
4147|N-hydroxy-9-oxo-9-(4-phenylphenyl)nona-2,4-dienamide|O=C(C=CC=CCCCC(=O)c1ccc(-c2ccccc2)cc1)NO|25|335.403|4.324400000000003|66.4|3|2|0.1428571428571428|8|2|2|25|0|0.1884486448705329|0.6523622294225025|2.239307005407412|0.496109534776204|1|0|False|1|1
4148|N-hydroxy-8-oxo-8-[4-(4-phenylpiperazin-1-yl)phenyl]octanamide|O=C(CCCCCCC(=O)c1ccc(N2CCN(c3ccccc3)CC2)cc1)NO|30|409.53000000000014|4.041900000000003|72.88000000000001|5|2|0.4166666666666667|10|3|2|30|0|0.2681368363688436|0.6673155506853151|2.0540379584676334|-0.5921296551767301|1|0|False|1|1
4149|N-hydroxy-6-[methyl(naphthalen-2-ylmethyl)amino]hexanamide|CN(CCCCCC(=O)NO)Cc1ccc2ccccc2c1|22|300.40200000000004|3.337400000000001|52.57000000000001|3|2|0.3888888888888889|8|2|2|22|0|0.4464796342165628|0.6007343862544954|1.9925607198241195|-0.7585096924469181|1|0|False|1|1
4150|N-hydroxy-5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpentanamide|O=C(CCCCSCC(=O)c1ccc(-c2ccccc2)cc1)NO|24|343.448|3.9452000000000025|66.4|4|2|0.2631578947368421|9|2|2|24|0|0.313116956002802|0.6782241316779829|2.004412068204065|-0.7389566422326209|1|0|False|1|1
4151|3-[4-(benzenesulfonamido)phenyl]-N-hydroxyprop-2-enamide|O=C(C=Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO|22|318.354|2.006|95.5|4|3|0.0|5|2|2|22|0|0.4462558920281968|0.6750574436225459|1.909800280263681|-0.97101372757645|1|0|False|1|1
4152|3-[4-(benzenesulfonamido)phenyl]-N-hydroxy-2-methylprop-2-enamide|CC(=Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO|23|332.38100000000003|2.3961|95.5|4|3|0.0625|5|2|2|23|0|0.4449483207924599|0.6884278560694348|2.1016693402815267|-1.0350814380285522|1|0|False|1|1
4153|3-[4-[benzenesulfonyl(methyl)amino]phenyl]-N-hydroxyprop-2-enamide|CN(c1ccc(C=CC(=O)NO)cc1)S(=O)(=O)c1ccccc1|23|332.38100000000003|2.0303000000000004|86.71000000000001|4|2|0.0625|5|2|2|23|0|0.4981931905679935|0.7659397150903526|2.0810385710507564|-1.0557038184768566|1|0|False|1|1
4154|3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-hydroxyprop-2-enamide|COc1ccc(S(=O)(=O)Nc2ccc(C=CC(=O)NO)cc2)cc1OC|26|378.4060000000001|2.0232|113.96|6|3|0.1176470588235294|7|2|2|26|0|0.3858482393700892|0.6704501684234437|2.0629987202328905|-0.8474652263617847|1|0|False|1|1
4164|2-(10-methylphenothiazin-2-yl)acetic acid|CN1c2ccccc2Sc2ccc(CC(=O)O)cc21|19|271.34099999999995|3.5462000000000016|40.540000000000006|3|1|0.1333333333333333|2|3|2|19|0|0.9065524833449558|0.4743774974228469|2.141648943524517|-0.8122724167035684|1|0|False|1|1
4165|6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-sulfonamide|Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2|17|275.35100000000006|0.3623200000000002|94.3|4|1|0.4|1|2|1|17|0|0.80038859366372|0.3847571705509005|2.7943527356867097|-1.2145905165275526|1|0|False|1|1
4167|1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine|CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1|22|309.47800000000007|5.015000000000005|3.24|2|0|0.4|2|4|2|22|2|0.7664689844331224|0.3813147655169805|2.9538098600587777|-0.2400956590181545|0|0|False|1|1
4168|4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide|CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC|20|299.8020000000001|2.0024|67.59|4|2|0.5|7|1|1|20|0|0.7558132464087878|0.5267744883115432|2.114523487699131|-1.5353611375485552|1|0|False|1|1
4169|2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide|CCc1cccc(C)c1N(C(=O)CCl)C(C)COC|19|283.799|3.1641200000000014|29.540000000000003|2|0|0.5333333333333333|6|1|1|19|2|0.7507170326024228|0.2526581992967974|2.945829842498176|-0.7542677537806879|1|0|False|1|1
4170|7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide|Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C|24|365.8420000000001|2.714120000000001|92.5|4|2|0.1875|2|3|2|24|2|0.8553020577996141|0.6775360112668245|3.0508712595247616|-1.1764584383272294|1|0|False|1|1
4171|1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol|COCCc1ccc(OCC(O)CNC(C)C)cc1|19|267.369|1.6132|50.72|4|2|0.6|9|1|1|19|2|0.7135696186852984|0.4117111905663266|2.3863470797559216|-0.3810451658114825|1|0|False|1|1
4174|2-methyl-1,2-dipyridin-3-ylpropan-1-one|CC(C)(C(=O)c1cccnc1)c1cccnc1|17|226.279|2.637100000000001|42.85|3|0|0.2142857142857142|3|2|2|17|0|0.755476256361758|0.4126652465728956|2.29766850491748|-0.3618213475574|1|0|False|1|1
4177|10-chloro-11b-(2-chlorophenyl)-3-methyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one|CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12|24|363.2440000000001|3.867300000000003|41.57|3|1|0.2777777777777778|1|4|2|24|4|0.8365371134072822|0.4883939957512133|3.5515674372217685|-0.4151580357256668|1|0|False|1|1
4184|5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene|CN1CCN2c3ccccc3Cc3ccccc3C2C1|20|264.372|3.0839000000000016|6.48|2|0|0.3333333333333333|0|4|2|20|2|0.7212588245608211|0.1639721439252715|2.5796240814346554|-0.6353527018485399|1|0|False|1|1
4189|1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole|Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1|25|416.1350000000001|6.454800000000002|27.05|3|0|0.1666666666666666|6|3|3|25|2|0.4616906207935435|0.5293753445317226|2.863391143499035|-0.9188889455498483|0|0|False|1|1
4192|8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine|Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2|23|325.77400000000006|4.324220000000002|30.18|3|0|0.1111111111111111|1|4|3|23|0|0.6548850850710068|0.4014753383155967|2.568949563183624|-0.6037264823898826|1|0|False|1|1
4195|2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide|COc1ccc(OC)c(C(O)CNC(=O)CN)c1|18|254.286|-0.1878999999999994|93.81|5|3|0.4166666666666667|6|1|1|18|2|0.6540368201081146|0.4465669291182282|2.469855388591021|-0.5934252657205221|1|0|False|1|1
4197|6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile|Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1|16|211.224|1.617|69.53999999999999|3|1|0.0833333333333333|1|2|2|16|0|0.7786697771862998|0.4547027974711304|2.3699515522714094|-1.1691692240404878|1|0|False|1|1
4198|7-methoxy-2,6-dimethylisoquinoline-3,5,8-trione|COC1=C(C)C(=O)c2cc(=O)n(C)cc2C1=O|17|233.223|0.6847|65.37|5|0|0.25|1|2|1|17|0|0.7152285235725824|0.3238805098599743|2.670925043379018|1.0322566862817115|1|0|True|1|1
4199|4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine|Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1|22|298.39000000000004|2.19612|50.28|5|1|0.4117647058823529|5|3|2|22|0|0.916821499116238|0.7165856519582935|2.1589096293761045|-1.7678465196234958|1|0|False|1|1
4201|3-hydroxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine|N=c1nc(N2CCCCC2)cc(N)n1O|15|209.253|0.1723700000000003|91.16|6|3|0.5555555555555556|1|2|1|15|0|0.574966146791026|0.3191225830071018|2.862914437485236|-0.7077267753314335|1|0|False|1|1
4205|5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene|CN1CCN2c3ncccc3Cc3ccccc3C2C1|20|265.36|2.4789000000000003|19.37|3|0|0.3529411764705882|0|4|2|20|2|0.7292796247091088|0.2943792179143847|2.822330730717576|-0.7848979880420398|1|0|False|1|1
4211|1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene|Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1|18|320.04600000000005|5.929000000000002|0.0|0|0|0.1428571428571428|3|2|2|18|2|0.6150214671313037|0.311518048287397|2.5869748046035816|-0.3688961265641388|0|0|False|1|1
4213|1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide|NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O|18|259.218|-2.7009|151.06|8|5|0.5555555555555556|3|2|1|18|8|0.3957886051129175|0.147172771208249|3.773041201226402|0.9518781068023058|0|0|False|1|1
4216|1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane|O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1|21|416.2840000000002|2.428400000000001|49.41|3|1|0.3333333333333333|2|3|2|21|0|0.7657584220237581|0.5648196801700729|2.291729774278324|-1.4899675549697189|1|0|False|1|1
4217|1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane|O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1|21|324.83300000000014|2.4772000000000007|49.41|3|1|0.3333333333333333|2|3|2|21|0|0.9229688447152462|0.52372305495746|2.0895851588937084|-1.6783781210360051|1|0|False|1|1
4218|N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethyl-1,3-diazinane-2-carboxamide|COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1|34|513.5940000000002|1.2567000000000006|142.55|8|2|0.3809523809523809|7|3|2|34|0|0.4161634588398759|0.553357583866048|2.7652809251989368|-0.4282304766382853|0|0|False|1|1
4219|N'-hydroxy-N-[1-(methylamino)-1-oxo-4-phenylbutan-2-yl]-2-(2-methylpropyl)butanediamide|CNC(=O)C(CCc1ccccc1)NC(=O)C(CC(=O)NO)CC(C)C|26|363.45800000000014|1.4077999999999995|107.53000000000002|4|4|0.5263157894736842|10|1|1|26|4|0.3722594870771199|0.2896266187446432|2.9738121151751766|0.1260397831537038|1|0|False|1|1
4222|3-phenyl-2-[(4-phenylphenyl)sulfonylamino]propanoic acid|O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1|27|381.4530000000001|3.3278000000000016|83.47|3|2|0.0952380952380952|7|3|3|27|2|0.6575506418240883|0.7749762367221587|2.1529834783118247|-0.6507883797680926|1|0|False|1|1
4223|N-hydroxy-3-phenyl-2-[(4-phenylphenyl)sulfonylamino]propanamide|O=C(NO)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1|28|396.4680000000001|2.7486000000000006|95.5|4|3|0.0952380952380952|7|3|3|28|2|0.4226828195399585|0.8079928377722323|2.320583884812791|-0.6953827860057284|1|0|False|1|1
4224|N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-pentan-2-ylamino]acetamide|CCCC(C)N(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1|22|330.40600000000006|1.3798999999999997|95.94|5|2|0.5|8|1|1|22|2|0.5544000014597308|0.5325425030265181|2.723068670609374|-0.9196771073286452|1|0|False|1|1
4226|4-dibenzofuran-2-yl-4-hydroxyiminobutanoic acid|O=C(O)CCC(=NO)c1ccc2oc3ccccc3c2c1|21|283.2830000000001|3.629100000000002|83.03|4|2|0.125|4|3|3|21|0|0.4348641904361634|0.7946687855960951|2.2763236204321693|-0.1081721640472285|1|0|False|1|1
4227|4-hydroxyimino-4-(4-phenylphenyl)butanoic acid|O=C(O)CCC(=NO)c1ccc(-c2ccccc2)cc1|20|269.3|3.396700000000002|69.89|3|2|0.125|5|2|2|20|0|0.4962637609138145|0.6267450153593414|1.8823319897234203|-0.2739947214285|1|0|False|1|1
4228|N-hydroxy-3-(4-methoxyphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide|COc1ccc(S(=O)(=O)C2Cc3ccccc3CC2C(=O)NO)cc1|25|361.4190000000001|1.7578999999999998|92.7|5|2|0.2777777777777778|4|3|2|25|4|0.6393747186062929|0.7863620212618779|3.077130336118153|-0.403820938696068|1|0|False|1|1
4229|N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide|COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO)cc1|25|362.4070000000001|1.3161999999999998|95.94|5|2|0.2352941176470588|4|3|2|25|2|0.6316269288552774|0.776339439943024|2.5640455158872104|-1.127395212350588|1|0|False|1|1
4235|4-chloro-N-(2-morpholin-4-ylethyl)benzamide|O=C(NCCN1CCOCC1)c1ccc(Cl)cc1|18|268.744|1.4020000000000006|41.57000000000001|3|1|0.4615384615384615|4|2|1|18|0|0.8976306233197456|0.374084525272332|1.6574396863469438|-2.061973999179445|1|0|False|1|1
4236|2-benzhydrylsulfinylacetamide|NC(=O)CS(=O)C(c1ccccc1)c1ccccc1|19|273.357|2.01|60.16|2|1|0.1333333333333333|5|2|2|19|2|0.9055446265663242|0.4901698665975552|2.6525058605977225|-0.3457053943563421|1|0|False|1|1
4237|2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid|COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1|25|339.34700000000004|3.6529000000000025|81.79|5|1|0.1578947368421052|6|3|3|25|0|0.7380134904098221|0.8916037558226771|2.1134614203586573|-0.300111289861272|1|0|False|1|1
4238|1-ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate|CCOC([O-])=Nc1c[n+](N2CCOCC2)no1|17|242.235|-1.6853999999999976|87.03|7|0|0.6666666666666666|3|2|1|17|0|0.3570654840059863|0.302044838345062|3.88031650334762|-0.7339333000703354|1|0|False|1|1
4247|N-(5-aminopentyl)-5-(dimethylamino)naphthalene-1-sulfonamide|CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12|23|335.473|2.3130999999999995|75.43|4|2|0.4117647058823529|8|2|2|23|0|0.7260305732597361|0.7548064418684836|2.14615876335845|-1.1009379299637436|1|0|False|1|1
4248|2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid|CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1|41|586.1970000000001|8.948000000000002|70.42|4|2|0.3142857142857143|12|5|4|41|2|0.1735643864602374|0.5661133000294819|3.525747958310263|-0.213951371289617|0|1|False|1|1
4249|1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one|Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1|26|355.4530000000001|4.080620000000003|40.54|3|1|0.4090909090909091|6|3|2|26|0|0.7939500802874246|0.6096596207646215|2.109531984266156|-0.8341934388285845|1|0|False|1|1
4250|1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine|Cc1ccsc1C=CC1=NCCCN1C|15|220.34099999999995|2.803720000000001|15.6|3|0|0.4166666666666667|2|2|1|15|0|0.7480315007675341|0.2132222989486862|3.149168181415723|-0.9892839034404534|1|0|False|1|1
4257|1'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one|O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2|34|479.06800000000027|4.743200000000004|38.82000000000001|4|1|0.5357142857142857|4|6|2|34|2|0.6882879826916413|0.725909795721036|3.704316772723272|-0.5870420931595733|1|1|False|1|1
4259|7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid|COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12|29|401.4380000000002|2.3705000000000007|83.80000000000001|6|2|0.5238095238095238|4|5|2|29|4|0.8185182971562766|0.774059701305641|3.5089507613894764|0.0769210911375034|1|0|False|1|1
4272|6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid|COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2|23|320.341|2.73322|93.06000000000002|5|2|0.4117647058823529|6|2|1|23|0|0.6181996922805278|0.560240299947957|2.8163678126760683|1.8366462398767125|1|0|False|1|1
4273|2-N,6-N-bis[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine|COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C(C)C)c3n2)cc1|32|432.5280000000001|4.648600000000004|86.11999999999999|8|2|0.2916666666666667|9|4|4|32|0|0.3981179144439691|0.534909442526563|2.3259100701551336|-0.7504158141891595|1|1|False|1|1
4280|3-[bis(2-hydroxyethyl)sulfamoyl]benzoic acid|O=C(O)c1cccc(S(=O)(=O)N(CCO)CCO)c1|19|289.309|-0.6399000000000001|115.14|5|3|0.3636363636363636|7|1|1|19|0|0.6147805085253584|0.4388259251165302|2.069915911850309|-1.380473043510363|1|0|False|1|1
4281|N,N-diethyl-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide|CCN(CC)C(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)C|22|326.46200000000005|2.166319999999999|66.48|3|1|0.5625|7|1|1|22|2|0.8348505915618608|0.4607896586684259|2.488243404233435|-1.4350747929712229|1|0|False|1|1
4286|1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea|NC(N)=Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1|25|341.4590000000001|2.3595|105.53|2|4|0.5789473684210527|4|5|1|25|0|0.4987976493601295|0.2569659963427618|3.625611626795745|-0.9638624027085804|0|0|False|1|1
4287|N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoylcyclohexane-1-carboxamide|NS(=O)(=O)C1CCC(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)CC1|25|386.3420000000001|1.8456000000000004|89.26|3|2|0.5|4|2|1|25|0|0.4702176084413537|0.4751571902526933|2.729679208204613|-0.9856472455217324|1|0|False|1|1
4288|N-[(2,6-difluorophenyl)methyl]-4-sulfamoylbenzamide|NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cccc2F)cc1|22|326.324|1.5422|89.26|3|2|0.0714285714285714|4|2|2|22|0|0.892985138639507|0.6323484490654264|1.85508028026368|-1.7749255369572052|1|0|False|1|1
4290|N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide|NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1|21|308.334|1.4030999999999998|89.26|3|2|0.0714285714285714|4|2|2|21|0|0.8944773656058407|0.6190247750540067|1.6680070156576343|-2.062638935860805|1|0|False|1|1
4291|N-(2-hydroxyethyl)-N-(2-hydroxypropyl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)N(CCO)CC(C)O)cc1|18|273.354|0.35882|77.84|4|2|0.5|6|1|1|18|2|0.7842112131123626|0.4994769553696773|2.5245069584497344|-1.3305269305195166|1|0|False|1|1
4292|2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-phenylethyl)acetamide|COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1|33|460.9610000000001|5.201620000000005|60.33|4|1|0.1851851851851851|7|4|4|33|0|0.4119770746648508|0.8079474228222996|2.1557729602917366|-1.0013725297828604|0|1|False|1|1
4293|2-N-(thiophen-2-ylmethyl)thiophene-2,5-disulfonamide|NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)s1|19|338.457|0.9355000000000002|106.33|6|2|0.1111111111111111|5|2|2|19|0|0.8456570747929876|0.7070538628359433|2.43941639914582|-2.562364873550342|1|0|False|1|1
4294|2-[(3-amino-4-hydroxyphenyl)sulfonylamino]benzoic acid|Nc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O|21|308.31500000000005|1.4734000000000005|129.72|5|4|0.0|4|2|2|21|0|0.4996963786688818|0.4816014204448501|1.945481677112332|-1.0580839581355|1|0|False|1|1
4295|2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-pyridin-3-ylethyl)acetamide|COc1ccc2c(c1)c(CC(=O)NCCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1|33|461.9490000000002|4.596620000000003|73.22|5|1|0.1923076923076923|7|4|4|33|0|0.436359709359805|0.8566422028226084|2.3012783612737344|-1.1665851363291215|1|1|False|1|1
4296|1-[3-(trifluoromethyl)phenyl]piperazine|FC(F)(F)c1cccc(N2CCNCC2)c1|16|230.23299999999995|2.115|15.27|2|1|0.4545454545454545|1|2|1|16|0|0.7945477651718409|0.192775965998682|1.961188475348333|-1.6154084245155065|1|0|False|1|1
4297|N-[2-(4-acetamidophenyl)ethyl]-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide|COc1ccc2c(c1)c(CC(=O)NCCc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1|37|518.0130000000001|5.160020000000004|89.43|5|2|0.2068965517241379|8|4|4|37|0|0.3376576846380035|0.8333756273599898|2.3135876250930707|-1.1369289478974434|0|1|False|1|1
4298|N-(4-aminobutyl)naphthalene-2-sulfonamide|NCCCCNS(=O)(=O)c1ccc2ccccc2c1|19|278.377|1.8570000000000004|72.19|3|2|0.2857142857142857|6|2|2|19|0|0.792158884693395|0.6292745388992694|1.816579712755285|-1.140256340685316|1|0|False|1|1
4299|N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide|NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1|20|312.822|2.510400000000001|72.19|3|2|0.2857142857142857|6|2|2|20|0|0.8050175533329081|0.6585726094069345|2.017383652534296|-1.32640535007384|1|0|False|1|1
4300|N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide|Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(Cl)c2)c1|22|429.6450000000001|3.4949900000000005|99.2|3|4|0.0666666666666666|3|2|2|22|0|0.3413173838280715|0.4608176172512145|2.336393239846469|-1.1261533174692413|1|0|False|1|1
4301|N-(4-carbamimidoylphenyl)-2-hydroxybenzamide|N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1|19|255.277|1.92857|99.2|3|4|0.0|3|2|2|19|0|0.497767941062709|0.3878523700103494|1.68974473452597|-0.7817459820439737|1|0|False|1|1
4302|4-(2,5-dioxopyrrol-1-yl)-2-hydroxybenzoic acid|O=C(O)c1ccc(N2C(=O)C=CC2=O)cc1O|17|233.179|0.5197999999999998|94.91|4|2|0.0|2|2|1|17|0|0.7258636524164561|0.4010643776090019|2.3441552106030983|-0.235296293647694|1|0|False|1|1
4303|N-(5-aminopentyl)naphthalene-1-sulfonamide|NCCCCCNS(=O)(=O)c1cccc2ccccc12|20|292.40400000000005|2.2471000000000005|72.19|3|2|0.3333333333333333|7|2|2|20|0|0.7687830287886919|0.6413371110701317|1.871784621302368|-0.94048974797429|1|0|False|1|1
4304|N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide|NCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12|21|326.84900000000005|2.900500000000002|72.19|3|2|0.3333333333333333|7|2|2|21|0|0.7683642829063951|0.6692920082638202|2.0113515734960536|-1.1938887514468235|1|0|False|1|1
4305|N-(5-aminopentyl)-5-chloronaphthalene-2-sulfonamide|NCCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1|21|326.84900000000005|2.900500000000002|72.19|3|2|0.3333333333333333|7|2|2|21|0|0.7683642829063951|0.6692920082638202|2.032029278841556|-1.212461538855086|1|0|False|1|1
4306|N-(6-aminohexyl)-5-chloronaphthalene-2-sulfonamide|NCCCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1|22|340.87600000000003|3.2906000000000013|72.19|3|2|0.375|8|2|2|22|0|0.724134213094239|0.6579311492293807|2.048313183489487|-1.1573496507253092|1|0|False|1|1
4307|N-(8-aminooctyl)-5-iodonaphthalene-1-sulfonamide|NCCCCCCCCNS(=O)(=O)c1cccc2c(I)cccc12|24|460.3810000000001|4.022000000000003|72.19|3|2|0.4444444444444444|10|2|2|24|0|0.4157120523056908|0.5668309816548994|2.245469003085041|-0.8797934122079708|1|0|False|1|1
4308|2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoic acid|CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O|26|353.41800000000006|4.024400000000003|75.63|3|2|0.3333333333333333|6|3|2|26|2|0.8221868313156138|0.6934091926073751|2.524973024028963|-0.1792250719341231|1|0|False|1|1
4309|N-benzylbenzotriazol-1-amine|c1ccc(CNn2nnc3ccccc32)cc1|17|224.26700000000005|2.175|42.74|4|1|0.0769230769230769|3|3|3|17|0|0.7410818716822201|0.6230683681946876|2.10160051849214|-1.3053255564634765|1|0|False|1|1
4310|10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid|O=C(O)c1cccc2c1Oc1c(C(=O)O)cccc1N2c1cccc(C(F)(F)F)c1|30|415.323|5.6773000000000025|87.07|4|2|0.0476190476190476|3|4|3|30|0|0.4478947516244798|0.8463867845980722|2.529697387696485|-0.6356849656730267|0|1|False|1|1
4314|N-(6-aminohexyl)naphthalene-1-sulfonamide|NCCCCCCNS(=O)(=O)c1cccc2ccccc12|21|306.43100000000004|2.637200000000001|72.19|3|2|0.375|8|2|2|21|0|0.7364360066798387|0.6323391598263864|1.89393438966294|-0.8957045218802762|1|0|False|1|1
4316|2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide|COc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1|22|362.45400000000006|0.8826|115.56|6|2|0.1666666666666666|6|2|2|22|0|0.791377999053284|0.7132323961071021|2.145274895648296|-1.598876631008059|1|0|False|1|1
4322|2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridin-4-yl]-methylamino]acetic acid|CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1|38|526.5000000000002|3.1468700000000007|157.59|9|4|0.2|9|4|3|38|0|0.2427923786814666|0.3173127913038985|3.219085417436274|-0.4910122535440053|0|0|False|1|1
4323|N'-hydroxy-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide|CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C(CC(=O)NO)CC(C)C|27|379.45700000000016|1.0263|116.76|5|4|0.5263157894736842|10|1|1|27|4|0.3577846690509435|0.2955184625563811|2.960130733915614|0.0302876972647815|1|0|False|1|1
4324|1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopropane-1-carboxylic acid|Cc1ncc(COP(=O)(O)O)c(CNC2(C(=O)O)CC2)c1O|22|332.24900000000014|0.4117199999999996|149.20999999999998|6|5|0.5|7|2|1|22|0|0.4473724443706632|0.2345897072323605|3.0891512086456423|0.5944983240736271|1|0|False|1|1
4327|N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-3-carboxamide|Cc1ccc(NC(=O)c2cccnc2)cc1Nc1nccc(-c2cccnc2)n1|29|382.4270000000001|4.237920000000003|92.69|6|2|0.0454545454545454|5|4|4|29|0|0.5363230582461996|0.7628518319218877|2.177990894371904|-1.7257600677328204|1|0|False|1|1
4328|2-[benzyl-[methyl(phenyl)phosphoryl]amino]-N-hydroxy-4-methylpentanamide|CC(C)CC(C(=O)NO)N(Cc1ccccc1)P(C)(=O)c1ccccc1|26|374.4210000000001|3.642100000000002|69.64|3|2|0.35|8|2|2|26|4|0.4204649713531854|0.6779289364159495|3.333605072921655|-0.2254741407783538|1|0|False|1|1
4333|2-acetamido-4-methyl-N-(1-oxo-3-phenylpropan-2-yl)pentanamide|CC(=O)NC(CC(C)C)C(=O)NC(C=O)Cc1ccccc1|22|304.39|1.4636000000000002|75.27000000000001|3|2|0.4705882352941176|8|1|1|22|4|0.7140684172288418|0.4396128057349118|2.793717402183214|0.2610815741644364|1|0|False|1|1
4335|N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide|CC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1|18|254.242|0.1252|112.70000000000002|5|3|0.3636363636363636|5|1|1|18|4|0.5101476681321849|0.4293724093034436|2.864608317142217|-0.2277029649640442|1|0|False|1|1
4342|4-acetamido-N-[2-(diethylamino)ethyl]benzamide|CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1|20|277.368|1.7165999999999997|61.440000000000005|3|2|0.4666666666666667|7|1|1|20|0|0.7974414739790292|0.4350948362241715|1.7367152359508786|-1.7016972903842902|1|0|False|1|1
4343|6-amino-2-[(4-methylphenyl)sulfonylamino]hexanamide|Cc1ccc(S(=O)(=O)NC(CCCCN)C(N)=O)cc1|20|299.396|0.2562200000000011|115.28|4|3|0.4615384615384615|8|1|1|20|2|0.5968798120323398|0.4219061671809924|2.475567584259513|-0.7144682453406598|1|0|False|1|1
4346|N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide|CCOC(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1)OCC|29|421.5150000000002|3.3137200000000027|74.3|6|0|0.4285714285714285|10|3|2|29|0|0.5481545634819018|0.5190059924381679|2.4581589177688805|-1.0701694552932517|1|0|False|1|1
4347|N-benzyl-4-sulfamoylbenzamide|NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1|20|290.344|1.2639999999999998|89.26|3|2|0.0714285714285714|4|2|2|20|0|0.8881029866484786|0.6055412242979346|1.4957347514353927|-1.5831426282597252|1|0|False|1|1
4356|2-[[2-(carboxymethylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid|CC(C)CC(NC(=O)C(Cc1ccccc1)NCC(=O)O)C(=O)O|24|336.3880000000001|0.8874000000000004|115.73|4|4|0.4705882352941176|10|1|1|24|4|0.5041703184520713|0.2741359279836975|2.7055211685131013|0.08312535058715|1|0|False|1|1
4357|1-cyclohexyl-3-(4-iodophenyl)urea|O=C(Nc1ccc(I)cc1)NC1CCCCC1|17|344.1960000000002|3.745400000000002|41.13|1|2|0.4615384615384615|2|2|1|17|0|0.7886915333195863|0.2510719790196432|1.8114044154355329|-1.8313788523746184|1|0|False|1|1
4358|1-cyclohexyl-3-(3-phenylpropyl)urea|O=C(NCCCc1ccccc1)NC1CCCCC1|19|260.38100000000003|3.251100000000002|41.13|1|2|0.5625|5|2|1|19|0|0.783942386452959|0.2676991034345456|1.6734604819860568|-1.0656256361470475|1|0|False|1|1
4364|2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid|CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O|30|437.5620000000002|1.1971000000000018|124.6|5|4|0.5238095238095238|14|1|1|30|6|0.3242529851687356|0.29087550156455|3.242302125796421|-0.1050681492675266|1|0|False|1|1
4365|2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid|CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O|22|324.40200000000004|0.666199999999999|95.5|4|3|0.4|10|1|1|22|4|0.5497872328979173|0.3616539558893396|2.8653573265211687|-0.1744263410945318|1|0|False|1|1
4368|N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide|COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1|30|427.48200000000014|2.91312|108.83|6|2|0.1428571428571428|7|3|3|30|0|0.4433079463388131|0.8595654607311773|2.354894362408521|-1.3526825751875569|1|0|False|1|1
4369|N-hydroxy-2-[4-(4-phenoxyphenyl)sulfonyloxan-4-yl]acetamide|O=C(CC1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1)NO|27|391.4450000000002|2.6973000000000003|101.93|6|2|0.3157894736842105|6|3|2|27|0|0.5798551633928014|0.7758400832120261|2.622571116683176|-0.5522741720848852|1|0|False|1|1
4370|N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide|COc1ccc(S(=O)(=O)N2CCCSC(C)(C)C2C(=O)NO)cc1|24|374.484|1.4753999999999996|95.94|6|2|0.5333333333333333|4|2|1|24|2|0.612097518159998|0.5209317983174574|2.945063212187483|-0.8827531058897832|1|0|False|1|1
4375|N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide|CNC(=O)c1cc2c(cn1)[nH]c1ccccc12|17|225.251|2.0757|57.78|2|2|0.0769230769230769|1|3|3|17|0|0.6657464945613242|0.4110753671757382|2.1071243526411845|-0.3152768878597646|1|0|False|1|1
4379|2-[benzenesulfonyl(methyl)amino]acetic acid|CN(CC(=O)O)S(=O)(=O)c1ccccc1|15|229.257|0.3916999999999996|74.68|3|1|0.2222222222222222|4|1|1|15|0|0.8101238083992126|0.3919459616068763|1.7226961957269928|-1.6085452158475873|1|0|False|1|1
4380|3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine|C#CCN(C)CCCOc1ccc(Cl)cc1Cl|17|272.175|3.327300000000002|12.47|2|0|0.3846153846153846|6|1|1|17|0|0.5814960359844334|0.206562820746168|2.2617994787309|-1.6233791692630943|1|0|False|1|1
4384|N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)NC(C(=O)CCl)C(C)C)cc1|19|303.81100000000004|2.10582|63.24|3|1|0.4615384615384615|6|1|1|19|2|0.8186961059207033|0.4474152467703388|2.590212937520798|-0.992144215985258|1|0|False|1|1
4386|2-anilinobenzoic acid|O=C(O)c1ccccc1Nc1ccccc1|16|213.236|3.128400000000001|49.33|2|2|0.0|3|2|2|16|0|0.8230286279242137|0.4178004921723042|1.397197973676091|-0.77182392814855|1|0|False|1|1
4391|3-amino-N,N-bis(2-hydroxyethyl)benzenesulfonamide|Nc1cccc(S(=O)(=O)N(CCO)CCO)c1|17|260.31499999999994|-0.7559|103.86|5|3|0.4|6|1|1|17|0|0.5834819909613578|0.4359342367925844|2.1960374848505904|-1.4743100311920412|1|0|False|1|1
4396|2-[6-[(4-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol|Nc1ccc(CNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1|27|372.3850000000001|-0.3679000000000005|151.57|10|5|0.3529411764705882|5|4|3|27|8|0.3777740333557914|0.2255588980010857|3.52602528852106|0.4828131127897371|0|0|True|1|1
4397|2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol|Nc1ccc(CCNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1|28|386.41200000000015|-0.3253999999999999|151.57|10|5|0.3888888888888889|6|4|3|28|8|0.3587215167325609|0.2302336288359507|3.549836781435612|0.5290523145630178|0|0|True|1|1
4398|2-(hydroxymethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol|OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O|27|371.3970000000001|0.0923999999999994|125.55|9|4|0.3888888888888889|6|4|3|27|8|0.4804676130218671|0.3652510807489031|3.4083625358890783|0.5036221594389333|1|0|False|1|1
4400|5-[6-(benzylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide|CCNC(=O)C1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O|29|398.42300000000006|0.1936999999999989|134.42|9|4|0.3684210526315789|6|4|3|29|8|0.4624039429667868|0.365135775758831|3.5338951221495964|-0.0925838823422102|1|0|False|1|1
4401|N-cyclopentyl-9-methylpurin-6-amine|Cn1cnc2c(NC3CCCC3)ncnc21|16|217.27599999999995|1.7177999999999998|55.63|5|1|0.5454545454545454|2|3|2|16|0|0.8317476314036093|0.5720671091163053|2.358872534268136|-0.8604062349507124|1|0|False|1|1
4402|2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol|OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O|24|335.36400000000003|-0.2077000000000005|125.55|9|4|0.6666666666666666|4|4|2|24|8|0.6047937360507764|0.3089429774030142|3.5647839136726667|0.6501266616345165|1|0|False|1|1
4404|N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-2-phenoxyacetamide|O=C(COc1ccccc1)Nc1ncnc2c1ncn2C1CC(O)C(CO)O1|28|385.3800000000001|0.4844999999999995|131.62|9|3|0.3333333333333333|6|4|3|28|6|0.5584256508743575|0.4719764502435704|3.3124837719714666|-0.1785045536347857|1|0|False|1|1
4405|2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|OCC1OC(n2cnc3c(Nc4ccccc4)ncnc32)C(O)C1O|25|343.3430000000001|0.1813999999999996|125.55|9|4|0.3125|4|4|3|25|8|0.5285991360814881|0.3453250178318265|3.3768847037188223|0.4392553815587161|1|0|False|1|1
4406|N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide|N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1|37|521.6430000000004|2.142170000000001|145.45|5|4|0.2962962962962963|9|4|3|37|2|0.2517868735554788|0.5086418435896681|2.810011224330264|-1.049920548547049|0|0|False|1|1
4407|6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione|O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21|16|259.044|2.3398000000000003|74.60000000000001|4|2|0.0|0|2|1|16|0|0.7009642756102765|0.3873734569516325|2.82459023359009|0.8709995320740627|1|0|True|1|1
4409|4-(6-methoxynaphthalen-2-yl)butan-2-one|COc1ccc2cc(CCC(C)=O)ccc2c1|17|228.291|3.370000000000002|26.3|2|0|0.2666666666666666|4|2|2|17|0|0.8015823313615686|0.3171069543741943|1.7162685049174795|0.0727969617450411|1|0|False|1|1
4410|7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid|CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23|26|360.3850000000001|2.3071|82.77000000000001|5|2|0.4736842105263157|2|4|2|26|2|0.8587615328865515|0.7039780866231907|3.143011406536866|-0.2312552619365384|1|0|False|1|1
4411|5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol|CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2|22|309.406|0.6347999999999998|81.95|5|4|0.6470588235294118|5|2|1|22|6|0.6414681234920219|0.3774915484384342|3.4709656528716284|0.2568370564526105|1|0|False|1|1
4414|6-[(2-ethoxynaphthalen-1-yl)carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|CCOc1ccc2ccccc2c1NC(=O)C1C(=O)N2C1SC(C)(C)C2C(=O)[O-]|29|413.47500000000014|1.605399999999999|98.77|6|1|0.3809523809523809|5|4|2|29|6|0.5906385083400774|0.7633506308523038|3.892341832590712|-0.2747132246959448|1|0|False|1|1
4415|6-[(2-ethoxynaphthalen-1-yl)carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CCOc1ccc2ccccc2c1NC(=O)C1C(=O)N2C1SC(C)(C)C2C(=O)O|29|414.4830000000001|2.9401|95.94|5|2|0.3809523809523809|5|4|2|29|6|0.5769343298681892|0.8466507847824053|3.585907409513789|-0.0627770575287034|1|0|False|1|1
4416|1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine|COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1|32|425.5720000000003|6.075100000000007|21.700000000000003|3|0|0.3103448275862069|7|5|3|32|0|0.4581804219689696|0.5074729892638283|2.213333726201604|-0.310038719543903|0|0|False|1|1
4418|1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol|COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1|29|392.4990000000001|3.410300000000002|45.17|5|1|0.3333333333333333|7|4|3|29|2|0.6676511215871563|0.8516761415150383|2.417421024114791|-1.033187443869478|1|0|False|1|1
4421|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21|17|232.239|1.4230200000000002|72.19|4|1|0.25|2|2|2|17|0|0.849523695002097|0.5787590467561086|2.150688320970991|-0.9779814082245528|1|0|False|1|1
4427|N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)NC(CCCCN)C(=O)CCl)cc1|21|332.85300000000007|1.57882|89.25999999999999|4|2|0.5|9|1|1|21|2|0.5304545085779373|0.4640654196116108|2.6872082298130664|-0.517399960568581|1|0|False|1|1
4431|2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione|COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1|29|393.48700000000014|2.893600000000001|53.09|5|0|0.391304347826087|7|4|2|29|0|0.5348449023887744|0.6743797507034187|1.987432503938809|-1.166433143632914|1|0|False|1|1
4436|2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole|c1ccc2c(CC3=NCCN3)cccc2c1|16|210.28000000000003|2.3840000000000003|24.39|2|1|0.2142857142857142|2|3|2|16|0|0.808264511684447|0.3178388323452069|2.2168475138098707|-0.3542439322791125|1|0|False|1|1
4437|naphthalene-1,3,6-trisulfonate|O=S(=O)([O-])c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2c1|22|365.342|-0.4478999999999997|171.6|9|0|0.0|3|2|2|22|0|0.6528437037485401|0.3078335250978385|3.5770642478750165|-0.5475658069088772|1|0|False|1|1
4438|naphthalene-1,3,6-trisulfonic acid|O=S(=O)(O)c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1|22|368.366|0.5799000000000002|163.11|6|3|0.0|3|2|2|22|0|0.6572822548925904|0.5185036223232906|2.386499065688781|-0.4848872378910591|1|0|False|1|1
4440|N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide|CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1|23|335.4730000000001|2.0687999999999995|65.2|3|2|0.5294117647058824|5|3|2|23|0|0.879014098757541|0.6584847652312863|2.4946678203111112|-0.92516924859537|1|0|False|1|1
4442|(1-methylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone|Cn1cc(C(=O)C2CCc3nc[nH]c3C2)c2ccccc21|21|279.343|2.889200000000001|50.68|3|1|0.2941176470588235|2|4|3|21|2|0.7332734493962786|0.5546978464398465|3.073396376093015|-0.9265637843687716|1|0|False|1|1
4443|3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid|CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1|23|317.42900000000014|3.260900000000001|66.4|2|2|0.5789473684210527|6|2|1|23|2|0.8460610896604897|0.3822123089744124|2.343851978508578|-0.2339446601761826|1|0|False|1|1
4445|2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline|COc1ccc2nc(S(=O)Cc3ccccc3N(C)C)[nH]c2c1|23|329.42500000000007|2.9453000000000005|58.22|4|1|0.2352941176470588|5|3|3|23|2|0.7817486555006364|0.8176992808440811|2.8608293527689312|-0.5494710744418345|1|0|False|1|1
4447|2-[[(benzhydrylamino)-(4-cyanoanilino)methylidene]amino]acetic acid|N#Cc1ccc(NC(=NCC(=O)O)NC(c2ccccc2)c2ccccc2)cc1|29|384.4390000000001|3.7899800000000026|97.51|3|3|0.0869565217391304|6|3|3|29|0|0.4436981510981228|0.6929626058041372|2.371806679762983|-0.9915553707607933|1|0|False|1|1
4448|2-[(4-methylphenyl)sulfonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid|Cc1ccc(S(=O)(=O)NC(CCCNC(=O)OCc2ccccc2)C(=O)O)cc1|29|420.48700000000014|2.4331200000000006|121.80000000000004|5|3|0.3|10|2|2|29|2|0.5076552612348577|0.5588257396068994|2.440301325773918|-0.829476436656638|1|0|False|1|1
4449|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one|CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1|33|470.01700000000034|3.5519000000000025|55.53|7|0|0.44|10|4|3|33|0|0.4542179585941736|0.4970613999999053|2.3739420069365824|-1.9579157702290544|1|0|False|1|1
4450|5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine|CN1CCOC(c2ccccc2)c2ccccc2C1|19|253.345|3.238000000000002|12.47|2|0|0.2941176470588235|1|3|2|19|2|0.7733298315151294|0.2263253930827989|2.5648654759823373|-0.1708402136656263|1|0|False|1|1
4452|N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide|CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl|27|387.91100000000006|3.783100000000003|53.6|4|2|0.3809523809523809|6|3|2|27|4|0.7915022499582302|0.7897567223964587|3.070687780113829|-0.9044668548860848|1|0|False|1|1
4456|[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium|CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1|16|223.296|1.9437|29.540000000000003|2|0|0.4166666666666667|2|1|1|16|0|0.7170811018086075|0.1986149468781879|2.632517706117562|-0.2580921527186749|1|0|False|1|1
4459|1-[2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole|CCCCCOc1ccccc1C(=CSC)n1ccnc1|21|302.443|4.661800000000004|27.05|4|0|0.3529411764705882|8|2|2|21|0|0.663481139183887|0.4922019047151274|2.725904906686898|-0.6538405669982905|1|0|False|1|1
4463|2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one|Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1|20|266.30400000000003|2.6512200000000004|58.120000000000005|4|1|0.2666666666666666|1|4|2|20|0|0.861716125086419|0.5536172692074276|2.5944323945817214|-0.24728332568993|1|0|False|1|1
4464|8-[(3-nitrobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid|O=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12)c1cccc([N+](=O)[O-])c1|34|532.4860000000002|1.7404000000000002|235.35|9|4|0.0|6|3|3|34|0|0.2017035967381916|0.4326080557653672|2.639953400115324|-1.2308255154614065|0|0|False|1|1
4472|N-benzyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1|22|298.346|1.0224999999999989|83.12|4|3|0.1875|7|2|2|22|0|0.5263360770159846|0.6633266338862102|1.967586337955988|-1.487653835575773|1|0|False|1|1
4473|benzyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl]-methylazanium|COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1|35|480.54100000000017|2.260700000000001|112.21|7|2|0.3076923076923077|9|3|2|35|4|0.3216533356436632|0.598353262957903|3.823871327452716|-0.6762122429523172|1|0|False|1|1
4477|5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide|O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O|21|327.12300000000005|3.859500000000001|92.47|4|2|0.0|3|2|2|21|0|0.6611804498474478|0.710152123346485|1.8860258066669875|-1.823803243785857|1|0|False|1|1
4486|6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione|Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O|29|405.45500000000015|0.3311999999999999|122.64|9|2|0.4736842105263157|11|2|2|29|0|0.4079432744228384|0.3640905192595953|2.6068441522904564|-1.2755022559903515|1|0|False|1|1
4487|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyridine-3-carboxamide|Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C|23|308.341|2.13172|68.92|5|1|0.1176470588235294|3|3|3|23|0|0.8056552870161474|0.7800682502298809|2.015663323269692|-1.79235030024947|1|0|False|1|1
4488|2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid|O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1|20|282.221|3.542200000000001|62.22|3|2|0.0769230769230769|3|2|2|20|0|0.9034245288795608|0.5805291809640117|1.942270200985844|-1.53960230498569|1|0|False|1|1
4491|N-[(2-hydroxynaphthalen-1-yl)methylideneamino]pyridine-4-carboxamide|O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1|22|291.31|2.7043|74.58|4|2|0.0|3|3|3|22|0|0.5752672219870706|0.7572737645778498|2.0996699918021413|-1.2553513882069682|1|0|True|1|1
4493|5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione|CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O|22|317.223|2.4484000000000004|92.55|4|1|0.3333333333333333|2|2|1|22|0|0.5149371381813627|0.4509320091664546|2.5658772033406034|-1.4565570614281|1|0|False|1|1
4495|N-(4-nitro-2-phenoxyphenyl)methanesulfonamide|CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1|21|308.315|2.7586000000000013|98.54|5|1|0.0769230769230769|5|2|2|21|0|0.6760870934103842|0.7578581013153113|1.929875981174876|-1.5427008941021665|1|0|False|1|1
4496|1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21|22|295.29800000000006|2.4086000000000007|75.81|4|0|0.125|2|3|2|22|0|0.6303314667677087|0.5286304405126349|2.2483186425465576|-0.7594466962529002|1|0|False|1|1
4500|3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine|CNCCC(Oc1ccccc1OC)c1ccccc1|20|271.36|3.424800000000002|30.49|3|1|0.2941176470588235|7|2|2|20|2|0.8366458324643772|0.5184006715709877|2.284423110342626|0.197620164119915|1|0|False|1|1
4501|2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium|COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5|26|348.37800000000016|3.7166000000000015|40.8|4|0|0.1904761904761904|2|5|4|26|0|0.4089405268923715|0.4887245920117669|2.664024566386738|0.8658430149511193|1|0|False|1|1
4506|7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1|21|281.271|2.3843|84.6|4|1|0.0666666666666666|2|3|2|21|0|0.6771088741597445|0.6185013616996601|2.2824459281244778|-0.7292088483110096|1|0|False|1|1
4509|1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione|O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1|17|238.159|0.0734999999999999|118.05|6|1|0.125|3|2|1|17|0|0.3457478460298999|0.3926900704851439|2.937780493460851|-1.4503068697187065|1|0|False|1|1
4511|3,5-dinitrobenzamide|NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1|15|211.133|0.6018999999999999|129.37|5|1|0.0|3|1|1|15|0|0.5773988608049795|0.4017335331051253|2.095113000460721|-1.2118917932483664|1|0|False|1|1
4513|1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine|CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1|21|331.4670000000001|1.3224999999999998|83.33|8|2|0.5833333333333334|10|1|1|21|0|0.3799534662760676|0.312707404792263|3.0829311535886674|-2.037343289942|1|0|False|1|1
4514|(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone|CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl|29|412.8770000000002|4.506700000000004|81.27000000000001|6|0|0.238095238095238|8|3|3|29|0|0.3087094503236076|0.7169935644116984|2.4614238958802|-1.8323357058329244|1|0|False|1|1
4515|1-[2-(benzhydrylideneamino)oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid|O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1|26|350.4180000000001|3.1723000000000017|62.13|4|1|0.238095238095238|7|3|2|26|0|0.4732646679696874|0.7742084206167185|2.490157829544632|-0.0138191613267307|1|0|True|1|1
4528|2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine|CN1Cc2c(N)cccc2C(c2ccccc2)C1|18|238.334|2.8461000000000016|29.26|2|1|0.25|1|3|2|18|2|0.7740399810607017|0.319292775919733|2.593981810520741|0.22174198259205|1|0|False|1|1
4532|N-(4-ethyl-2-hydroxyimino-5-nitrohex-3-enyl)pyridine-3-carboxamide|CCC(=CC(CNC(=O)c1cccnc1)=NO)C(C)[N+](=O)[O-]|22|306.3220000000001|1.6431999999999998|117.72|6|2|0.3571428571428571|7|1|1|22|2|0.3434752919085785|0.4821606721199044|3.7191071973368848|-0.7007256631559318|1|0|False|1|1
4534|4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol|CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1|22|302.37|3.566400000000004|80.92|4|4|0.3333333333333333|5|2|2|22|4|0.636536149264244|0.5328220151919771|3.0273989406447503|0.6884357906492545|1|0|True|1|1
4535|3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine|CNCCC=C1c2ccccc2COc2ccccc21|20|265.356|3.620200000000003|21.26|2|1|0.2222222222222222|3|3|2|20|0|0.8558224264516979|0.356482156183326|2.340670684570057|0.4123762556391549|1|0|False|1|1
4539|1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21|23|319.336|1.2683|74.57000000000001|5|2|0.375|3|3|2|23|0|0.8910262977655082|0.7192667369073529|2.4120525133584483|-0.971487315885261|1|0|False|1|1
4540|7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1|20|288.70899999999995|3.268600000000002|41.46|2|1|0.0666666666666666|1|3|2|20|0|0.859566161059163|0.3687827841323758|2.2729319897234213|-0.7677359361738099|1|0|False|1|1
4541|3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine|NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1|21|295.304|4.174300000000002|35.25|2|1|0.25|5|2|2|21|2|0.8980027339714314|0.4481035010556943|2.397090628770041|-0.3842251104356523|1|0|False|1|1
4543|N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine|CNCCC=C1c2ccccc2CCc2ccccc21|20|263.384|3.826400000000003|12.03|1|1|0.2631578947368421|3|3|2|20|0|0.8299677542138636|0.2625058413873394|2.2264352217278134|0.354200041947905|1|0|True|1|1
4544|6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one|COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C|30|413.4260000000003|2.881800000000001|75.69000000000001|8|0|0.4090909090909091|4|5|2|30|4|0.7086818239336454|0.5066897255700222|3.5529000234360035|1.33640808491615|1|0|False|1|1
4547|2-ethoxy-4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid|CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O|33|452.5950000000003|5.219900000000005|78.87|4|2|0.4814814814814814|10|3|2|33|2|0.5166893132340431|0.658081175051719|2.767464711850975|-0.786254436605676|0|0|False|1|1
4549|5-nitro-2-(3-phenylpropylamino)benzoic acid|O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1|22|300.314|3.3377000000000017|92.47|4|2|0.1875|7|2|2|22|0|0.4645466340191742|0.7499350035038687|1.830933034606112|-1.1747458352766906|1|0|False|1|1
4551|8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one|O=c1onc2n1-c1cc(Br)ccc1OC2|15|269.05400000000003|1.4804000000000002|57.260000000000005|5|0|0.1111111111111111|0|3|2|15|0|0.7264533477253415|0.452885418144983|2.855233655476546|-0.8863571046737599|1|0|False|1|1
4552|3-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-one|O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O|25|362.229|4.062000000000001|58.02|3|2|0.1333333333333333|1|3|3|25|0|0.6416580513732075|0.5900266444534897|2.480659732158273|-0.7740850162966401|1|0|False|1|1
4553|N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide|CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1|21|314.3630000000002|2.6778000000000004|98.54|5|1|0.5384615384615384|5|2|1|21|0|0.6651670710518857|0.539602802567354|2.190768554119172|-1.2037729405894764|1|0|False|1|1
4556|4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-1H-quinolin-2-one|CC(C)=CCOc1c(CC=C(C)C)c(=O)[nH]c2ccccc12|22|297.398|4.381800000000004|42.09|2|1|0.3157894736842105|5|2|2|22|0|0.8320285562791112|0.4701456886225205|2.646111503466706|0.932395993110373|1|0|False|1|1
4563|2,4-dibromo-6-(2,4-dibromophenoxy)phenol|Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br|18|501.7940000000001|6.234500000000002|29.46|2|1|0.0|2|2|2|18|0|0.5281878432347843|0.4168541886737094|2.266719036666954|0.1864060606670666|0|0|False|1|1
4564|6-(cyclohexylmethoxy)-7H-purin-2-amine|Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1|18|247.302|1.8942|89.71|5|2|0.5833333333333334|3|3|2|18|0|0.8640548613284358|0.6675384454567892|2.583667095077546|-0.6614784099192835|1|0|False|1|1
4565|N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine|Clc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1|25|357.845|4.709000000000003|75.72|5|2|0.3888888888888889|5|4|3|25|0|0.6912044520074789|0.9141165199546016|2.4943842923096984|-1.302381044622296|1|0|False|1|1
4566|4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide|NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1|28|402.4800000000001|2.7030000000000003|135.88|7|3|0.3888888888888889|6|4|3|28|0|0.5764669728982801|0.6372962501601909|2.571807544662663|-1.2833831602725645|1|0|False|1|1
4567|4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol|CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1|22|299.41400000000004|3.4250000000000016|52.49|3|3|0.3684210526315789|7|2|2|22|6|0.7339986740264384|0.5620908528107881|2.952067712424977|0.1645117904933273|1|0|False|1|1
4574|2-amino-3-(4-phenylmethoxycarbonyloxyphenyl)propanoic acid|NC(Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)O|23|315.32500000000005|2.3566000000000003|98.85|5|2|0.1764705882352941|6|2|2|23|2|0.6269206961859471|0.7761159458846647|2.285123317265974|0.1390472657766565|1|0|False|1|1
4578|6-phenylmethoxy-7H-purin-2-amine|Nc1nc(OCc2ccccc2)c2[nH]cnc2n1|18|241.254|1.5140999999999998|89.71|5|2|0.0833333333333333|3|3|3|18|0|0.7250802475202581|0.7241718903352689|2.266203524685676|-0.7589696546230166|1|0|False|1|1
4580|2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid|CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1|28|403.81800000000015|2.5727000000000007|112.93000000000002|5|3|0.25|5|3|2|28|4|0.6611706059916431|0.7326927304194211|3.1339103009478304|0.2737209554938665|1|0|False|1|1
4583|7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid|CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23|26|361.3730000000001|1.5439999999999998|75.00999999999999|6|1|0.4444444444444444|2|4|2|26|2|0.8747398264671755|0.643644820638366|3.097642175767634|-0.2117955617796268|1|0|False|1|1
4592|2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol|Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21|22|298.35|1.3795999999999995|87.89|7|3|0.2666666666666666|6|3|3|22|0|0.6370330930554224|0.6312643085473139|2.2854680687252173|-0.9498269460311636|1|0|False|1|1
4593|5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile|Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1|19|250.261|1.8697|73.94999999999999|4|1|0.0714285714285714|1|3|3|19|0|0.7160441632656431|0.6096261889746754|2.724497661473237|-1.883956850848884|1|0|False|1|1
4594|6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole|COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1|24|345.4240000000001|2.8997400000000004|77.1|5|1|0.2941176470588235|5|3|3|24|2|0.7692390365670643|0.8866633749004325|3.039280995460468|-0.4581774576484081|1|0|False|1|1
4595|9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one|Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O|22|293.37000000000006|3.1285200000000017|39.82|4|0|0.3333333333333333|2|4|3|22|2|0.7280085381147323|0.5165851938527517|3.059982472062159|-0.5440846487387543|1|0|False|1|1
4596|2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]acetamide|CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(O)c1nnc(C(C)(C)C)o1|33|454.5310000000003|2.0474|149.15999999999997|9|3|0.4347826086956521|7|3|3|33|4|0.4909236075530699|0.4808051408148345|3.641292013471499|-0.958701743774988|1|0|False|1|1
4597|2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol|CC1OC(Oc2ccccc2[N+](=O)[O-])C(O)C(O)C1O|20|285.252|-0.1989000000000002|122.29|7|3|0.5|3|2|1|20|10|0.5189137823015021|0.3313106131881837|3.4366559882303287|0.980183601590625|1|0|False|1|1
4601|N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine|Cc1ccccc1C(OCCN(C)C)c1ccccc1|20|269.388|3.662620000000003|12.47|2|0|0.3333333333333333|6|2|2|20|2|0.7932087270574181|0.2915871665942596|2.380220485743994|-0.7160486141751149|1|0|False|1|1
4602|2-hydroxy-N-(4-hydroxyphenyl)benzamide|O=C(Nc1ccc(O)cc1)c1ccccc1O|17|229.235|2.3501000000000007|69.56|3|3|0.0|2|2|2|17|0|0.6921374334367943|0.4615374679992107|1.5130819664559425|-0.744133777598706|1|0|False|1|1
4607|3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-]|28|400.43600000000015|0.5606199999999997|115.57|7|1|0.3684210526315789|4|4|2|28|6|0.7457264974219424|0.6192243923162755|3.786989910277604|-0.3821564170600607|1|0|False|1|1
4608|3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|28|401.4440000000001|1.89532|112.74|6|2|0.3684210526315789|4|4|2|28|6|0.7524509230706136|0.7308249973753379|3.468616483704178|-0.1626511010654178|1|0|False|1|1
4611|5-[3-(benzenesulfonamido)phenyl]-N-hydroxypent-2-en-4-ynamide|O=C(C=CC#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO|24|342.37600000000003|1.9005|95.5|4|3|0.0|4|2|2|24|0|0.3422020022111935|0.6735381683639826|2.4391278266144525|-0.6750589524834957|1|0|False|1|1
4612|[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol|CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1|20|279.34|1.8118|87.42999999999999|5|3|0.5714285714285714|5|2|1|20|2|0.5649653084192341|0.4794382560230449|3.228788097080028|-0.2196666813326001|1|0|False|1|1
4613|1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium|C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1|25|344.51900000000023|4.465600000000005|18.46|2|0|0.7272727272727273|4|4|1|25|4|0.7506265163375553|0.2356345002165076|3.778908316516133|0.7266224926876962|1|0|False|1|1
4614|3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid|O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1|22|293.32200000000006|4.025800000000003|63.33|3|1|0.1111111111111111|5|3|3|22|0|0.7711850955719793|0.6917635717107307|1.9136923475713736|-0.3284887704669545|1|0|False|1|1
4615|3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one|O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1|32|426.5640000000001|4.126900000000004|44.27|4|1|0.2962962962962963|7|5|4|32|0|0.4833638001577738|0.7417348781832731|2.1760365602097007|-1.2168499338087877|1|1|False|1|1
4616|7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O|20|286.718|2.4479|61.69|3|2|0.0666666666666666|1|3|2|20|2|0.84572924577293|0.4977711213741783|2.6955338460678817|-0.2295400936181599|1|0|False|1|1
4617|10-chloro-2-methyl-11b-phenyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one|CC1CN2CC(=O)Nc3ccc(Cl)cc3C2(c2ccccc2)O1|23|328.79900000000004|3.213900000000001|41.57000000000001|3|1|0.2777777777777778|1|4|2|23|4|0.8736609010062515|0.4715561879907413|3.443785286501757|-0.3879027058905454|1|0|False|1|1
4621|2-[2-hydroxyethyl-[2-[methyl-(2-methyl-1-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide|CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1|34|467.6540000000002|3.2401000000000018|64.09|4|1|0.5|12|2|2|34|0|0.5205776680639962|0.6187947421063983|2.874497221455273|-0.4822507091181705|1|0|False|1|1
4623|1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine|Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1|26|429.1340000000001|6.117800000000003|39.41|4|0|0.1111111111111111|6|3|3|26|0|0.350148407155942|0.6807522735390716|2.5901937306279024|-1.4671973945956769|0|0|False|1|1
4625|3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one|O=C1Nc2ccccc2C1=Cc1ccc[nH]1|16|210.236|2.5074|44.89|1|2|0.0|1|3|2|16|0|0.69774681364343|0.2909370351432331|2.3915582953155994|-0.3583782670842|1|0|False|1|1
4628|5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3|19|261.23299999999995|1.4483|77.76|5|1|0.2307692307692307|2|3|2|19|0|0.8847688106737668|0.6201765486517886|2.269694807094908|-0.3187158128092842|1|0|False|1|1
4631|1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol|C=CCOc1ccccc1OCC(O)CNC(C)C|19|265.35299999999995|1.9891|50.72|4|2|0.4666666666666667|9|1|1|19|2|0.6704564525308724|0.4134662276336857|2.5362695761274754|-0.3269790932051825|1|0|False|1|1
4632|(2-hydroxy-4-methoxyphenyl)-phenylmethanone|COc1ccc(C(=O)c2ccccc2)c(O)c1|17|228.247|2.631800000000001|46.53|3|1|0.0714285714285714|3|2|2|17|0|0.8212834753282111|0.5037011210668326|1.5538848510713257|-0.0763946044383999|1|0|False|1|1
4636|6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol|Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1|19|260.3809999999999|2.850740000000001|44.620000000000005|3|2|0.5625|2|2|1|19|0|0.8585249056143486|0.3432194268496424|2.90126885302678|0.2647797988978632|1|0|False|1|1
4640|5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole|COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC|28|379.5040000000001|3.858220000000003|40.73|4|1|0.391304347826087|6|4|3|28|0|0.7061195500367738|0.7950644893992239|2.1254160916712106|-0.9817522547583716|1|0|True|1|1
4641|4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione|CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O|24|324.38000000000005|3.493400000000002|60.85|3|1|0.2631578947368421|5|3|2|24|2|0.8564589107930237|0.6446997475966919|2.8110913047736297|0.2617491747564835|1|0|True|1|1
4643|2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-triethylazanium|CC[N+](CC)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1|26|362.5340000000002|3.8742000000000014|46.53|3|1|0.6818181818181818|9|2|1|26|2|0.5356629569742265|0.3859221740784945|3.153292518233388|0.0164048034047653|1|0|False|1|1
4646|3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid|O=C(O)C=Cc1ccc(Cn2ccnc2)cc1|17|228.251|2.0292|55.12|3|1|0.0769230769230769|4|2|2|17|0|0.8144535753580314|0.5489405967323585|2.059550098324074|-0.7721523628879999|1|0|False|1|1
4647|N-[1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide|Nc1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1|18|293.15000000000003|0.5830000000000004|95.58|4|4|0.3636363636363636|5|1|1|18|4|0.4716116113006076|0.3512014643454172|3.150840047911448|0.4943077488409611|1|0|False|1|1
4656|N-(2,6-dichloro-4-iodophenyl)-4,5-dihydro-1H-imidazol-2-amine|Clc1cc(I)cc(Cl)c1NC1=NCCN1|15|355.9940000000001|2.9691|36.42|3|2|0.2222222222222222|1|2|1|15|0|0.7596773133409338|0.3348977158793249|2.8942364155072138|-0.9922525642292064|1|0|False|1|1
4658|4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide|COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1|32|542.4209999999998|4.163800000000004|48.91|5|0|0.28|7|4|3|32|0|0.4201135326945511|0.7515520993362401|2.2989066555473023|-1.8770879499085784|0|1|False|1|1
4665|2-(4-chlorophenyl)-4-(4-fluorophenyl)-5-pyridin-4-yl-1H-pyrazol-3-one|O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1|26|365.7950000000001|4.687100000000003|50.68|3|1|0.0|3|4|4|26|0|0.5724115144961769|0.5827478315383102|2.2602817971559688|-1.1688581689400386|1|0|False|1|1
4679|6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole|COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC|26|383.376|2.8843000000000005|86.33|6|1|0.25|7|3|3|26|2|0.6751975205030641|0.857513698688216|3.1657199154936624|-0.6985032700355573|1|0|False|1|1
4680|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline|COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC|25|339.3910000000001|3.860000000000003|49.81|5|0|0.25|6|3|3|25|0|0.6824184549395481|0.7022086737811208|2.0339591451690584|0.115805907832684|1|0|False|1|1
4690|2-(3,4-dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione|Cn1c(=O)on(-c2ccc(Cl)c(Cl)c2)c1=O|16|261.064|1.4359999999999995|57.14|5|0|0.1111111111111111|1|2|2|16|0|0.7798703182372356|0.4677086465862133|2.8855105504825005|-1.2249943654477375|1|0|False|1|1
4691|3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine|Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1|24|329.3710000000001|3.326500000000002|39.72|4|1|0.3684210526315789|4|4|2|24|4|0.9339413767145556|0.6628299171251656|2.985793544544437|-0.1216578215685208|1|0|False|1|1
4695|[4-[[4-(diethylamino)phenyl]-(2,5-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium|CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)cc1|37|545.7030000000002|4.447400000000004|114.99|5|2|0.2962962962962963|9|3|2|37|0|0.3534277703208315|0.7168262592789911|3.2222076072244192|-0.6961482482813216|0|0|True|1|1
4700|3-hydroxy-2,2-dimethyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile|CC1(C)Oc2ccc(C#N)cc2C(OC2=CC(=O)CC2)C1O|22|299.326|2.3946800000000006|79.55|5|1|0.4117647058823529|2|3|1|22|4|0.9067023799966664|0.4644350548365649|3.6993020932298712|1.0993991870450364|1|0|False|1|1
4701|1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid|Cc1cc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C|38|508.6220000000002|4.475820000000004|78.67|5|1|0.2580645161290322|7|5|4|38|2|0.3984357097738979|0.8598310049222572|3.207158268575413|-0.8943977181079947|0|1|False|1|1
4704|3-(5-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid|O=C(O)C(S)=Cc1c[nH]c2ccc(F)cc12|16|237.255|2.6623|53.09|2|3|0.0|2|2|2|16|0|0.5552710036299469|0.3641014474671623|2.730383790033647|-0.6456130941534874|1|0|False|1|1
4705|N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine|COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC|22|360.2110000000001|4.153100000000003|56.27000000000001|5|1|0.125|4|3|3|22|0|0.7574940736488871|0.8497157198551991|1.993404675868076|-1.0189387384057906|1|0|False|1|1
4706|4-N-(3-bromophenyl)-7-N-methylquinazoline-4,6,7-triamine|CNc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N|21|344.2160000000001|3.759800000000001|75.86|5|3|0.0666666666666666|3|3|3|21|0|0.6309732532089543|0.7550113450140256|2.318369774278324|-1.2807876593002956|1|0|False|1|1
4707|4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine|CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1|20|330.189|3.572600000000002|62.73|5|2|0.0714285714285714|3|3|3|20|0|0.7686164717854101|0.8083962940285992|2.320481843136795|-1.2897786868248848|1|0|False|1|1
4708|N-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamide|C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1|23|369.222|4.260400000000002|66.91|4|2|0.0|4|3|3|23|0|0.6747178471005569|0.8616756882210495|2.2025614512955105|-1.411738319408557|1|0|False|1|1
4709|N-[4-(3-bromoanilino)quinazolin-6-yl]propanamide|CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1|23|371.238|4.484400000000003|66.91|4|2|0.1176470588235294|4|3|3|23|0|0.7095444826836672|0.86338554373093|2.0308796331136936|-1.8146325867921569|1|0|False|1|1
4711|3-(4-iodophenyl)-2-sulfanylpropanoic acid|O=C(O)C(S)Cc1ccc(I)cc1|13|308.14|2.2167000000000003|37.3|2|2|0.2222222222222222|3|1|1|13|2|0.6635392479823966|0.3018854684420628|2.783375348400712|-0.6049947855557382|1|0|False|1|1
4712|4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine|O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1|27|360.348|4.853000000000003|84.71000000000001|4|1|0.0|4|4|4|27|0|0.4162267283829806|0.7520078644134456|2.190682766571749|-1.397333615119704|1|0|False|1|1
4713|2-(2-amino-3-methoxyphenyl)chromen-4-one|COc1cccc(-c2cc(=O)c3ccccc3o2)c1N|20|267.284|3.0508000000000006|65.46|4|1|0.0625|2|3|3|20|0|0.7246123513065331|0.6694756076229578|2.128888265027065|0.4589240274197349|1|0|False|1|1
4724|1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol|CC(C)(C)NCC(O)COc1ccccc1C1CCCC1|21|291.4350000000001|3.472000000000002|41.49|3|2|0.6666666666666666|6|2|1|21|2|0.8429853880163446|0.4115830783758466|2.566912532290249|-0.3853445077061414|1|0|False|1|1
4729|3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-]|23|333.38900000000007|-0.4738999999999993|89.54|5|1|0.4375|4|3|1|23|6|0.7523458257698715|0.512226325128876|3.5893964642631007|0.0734689286963304|1|0|False|1|1
4730|3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-]|24|349.3880000000001|-0.6375999999999995|98.77|6|1|0.4375|5|3|1|24|6|0.7103707489976623|0.4894338883608958|3.5773662185560084|-0.1821700520702666|1|0|False|1|1
4731|3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O|24|350.3960000000001|0.6970999999999998|95.94|5|2|0.4375|5|3|1|24|6|0.759069056624305|0.5497471935143013|3.205930554220343|0.0739194832568166|1|0|False|1|1
4733|pentacene-5,7,12,14-tetrone|O=c1c2ccccc2c(=O)c2cc3c(=O)c4ccccc4c(=O)c3cc12|26|338.3180000000001|2.615800000000001|68.28|4|0|0.0|0|5|5|26|0|0.4071180570015195|0.3940435226654949|1.937120902781503|-0.0385772390768384|1|0|True|1|1
4735|4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide|N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1|25|340.427|2.8828400000000007|118.2|4|4|0.2631578947368421|10|2|2|25|0|0.3019578218783794|0.3990175563124754|1.993284605624096|-0.140894787079972|0|0|False|1|1
4740|3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione|CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O|20|278.31200000000007|0.193|78.89|7|0|0.5384615384615384|5|2|2|20|0|0.7314900236053014|0.4994605554737468|2.4062773338529766|-0.86095225881839|1|0|False|1|1
4744|10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine|CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1|24|339.5080000000001|3.9268000000000014|9.72|4|0|0.4|4|4|2|24|0|0.8345031206288464|0.4061912814389002|2.1049225114656416|-1.1889518506251628|1|0|True|1|1
4747|10-[3-(4-hydroxypiperidin-1-yl)propyl]phenothiazine-2-carbonitrile|N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2|26|365.502|4.007780000000003|50.5|5|1|0.3809523809523809|4|4|2|26|0|0.8871730288291078|0.757770989660217|2.423823821447467|-1.312509032238531|1|0|False|1|1
4748|2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol|OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1|27|403.9790000000002|3.942700000000003|29.950000000000003|5|1|0.4285714285714285|6|4|2|27|0|0.7886610933771961|0.7065974240444409|2.278818074788361|-1.2716486945827077|1|0|False|1|1
4756|3-phenyldiazenylpyridine-2,6-diamine|Nc1ccc(N=Nc2ccccc2)c(N)n1|16|213.24400000000003|2.6613999999999995|89.64999999999999|5|2|0.0|2|2|2|16|0|0.7511676712570863|0.6025215780818658|2.481746134211207|-0.5643910726054626|1|0|True|1|1
4758|3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|CC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-]|25|363.4150000000001|-0.2490999999999996|98.77|6|1|0.4705882352941176|5|3|1|25|8|0.7246495967206701|0.4997952417313679|3.78026241865095|-0.133467933652396|1|0|False|1|1
4759|3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|25|364.4230000000001|1.0856|95.94|5|2|0.4705882352941176|5|3|1|25|8|0.7594682915498|0.5616023118169055|3.4197513326780973|0.112378020261604|1|0|False|1|1
4760|2-phenylindene-1,3-dione|O=C1c2ccccc2C(=O)C1c1ccccc1|17|222.243|2.849400000000001|34.14|2|0|0.0666666666666666|1|3|2|17|0|0.6951125798613664|0.2733201751734025|1.8469438188892209|-0.0419354779449999|1|0|True|1|1
4761|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine|CN(C)CCC(c1ccccc1)c1ccccn1|18|240.35|3.1652000000000013|16.130000000000003|2|0|0.3125|5|2|2|18|2|0.7977462845021501|0.29570399869411|2.3898335856686685|-1.110804860738828|1|0|False|1|1
4763|5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)NC(=O)NC1=O|17|232.23899999999995|0.7004|75.27000000000001|3|2|0.25|2|2|1|17|0|0.7368838068366227|0.3524233967486902|2.3862881857685423|0.0676555842937823|1|0|False|1|1
4764|3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one|O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21|24|318.32800000000003|3.560100000000002|66.76|4|2|0.05|2|4|3|24|0|0.709067432457466|0.7200486764174489|2.296598021381323|0.4100104128440915|1|0|False|1|1
4768|N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine|CC(COc1ccccc1)N(CCCl)Cc1ccccc1|21|303.833|4.194900000000003|12.47|2|0|0.3333333333333333|8|2|2|21|2|0.6778826115024819|0.2922656133117088|2.374349465626434|-0.6689796132448225|1|0|False|1|1
4769|potassium;3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)[O-]|24|349.3880000000001|-0.6375999999999995|98.77|6|1|0.4375|5|3|1|24|6|0.7103707489976623|0.4894338883608958|3.5773662185560084|-0.1821700520702666|1|0|False|1|1
4773|3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]phenol|CC1=CC=C(N(CC2=NCCN2)c2cccc(O)c2)CC1|21|283.3750000000001|2.824300000000001|47.86|4|2|0.3529411764705882|4|3|1|21|0|0.8930127421157782|0.4736519918539322|3.34987388524932|0.5117694286460909|1|0|False|1|1
4774|4-[N-(1H-imidazol-2-ylmethyl)-4-methylanilino]phenol|Cc1ccc(N(Cc2ncc[nH]2)c2ccc(O)cc2)cc1|21|279.3430000000001|3.7620200000000015|52.150000000000006|3|2|0.1176470588235294|4|3|3|21|0|0.7641835426501455|0.6474347845641425|2.302439585123216|-0.8027658147443859|1|0|False|1|1
4776|4-[1-[hydroxy(phenoxy)phosphoryl]pentylamino]-4-oxobutanoic acid|CCCCC(NC(=O)CCC(=O)O)P(=O)(O)Oc1ccccc1|23|343.31600000000003|2.7481|112.93|4|3|0.4666666666666667|10|1|1|23|4|0.5630885015688218|0.3686300061372203|3.19899337840985|0.0401637758850956|1|0|False|1|1
4779|2-amino-3-[3-[2-(phosphonomethyl)phenyl]phenyl]propanoic acid|NC(Cc1cccc(-c2ccccc2CP(=O)(O)O)c1)C(=O)O|23|335.296|1.9857|120.85|3|4|0.1875|6|2|2|23|2|0.5991227415559001|0.4387207603212841|2.722449437299785|0.3522699545609175|1|0|False|1|1
4781|4-butyl-1,2-diphenylpyrazolidine-3,5-dione|CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O|23|308.3810000000001|3.7878000000000025|40.620000000000005|2|0|0.2631578947368421|5|3|2|23|0|0.7885515763199019|0.3946908364526096|2.2602978149318744|0.1295609967971999|1|0|True|1|1
4785|[1-[[1-[3,3-diphenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrole-2-carbonyl]amino]-2-methylpropyl]boronic acid|CC(C)C(NC(=O)c1cccn1C(=O)C(NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B(O)O|42|567.4510000000004|4.021800000000004|129.89|7|4|0.21875|11|4|4|42|4|0.2027634047704854|0.336305287509114|3.749534168886955|-0.4656371105098976|0|1|False|1|1
4787|5-oxo-4,4-diphenyl-1H-imidazol-2-olate|O=C1NC([O-])=NC1(c1ccccc1)c1ccccc1|19|251.26500000000004|0.7763000000000002|64.52|3|1|0.0666666666666666|2|3|2|19|0|0.8566795349320941|0.49614231770284|2.7052903421259167|-0.1004414106078684|1|0|False|1|1
4788|3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one|O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O|20|274.272|2.324500000000001|97.99|5|4|0.1333333333333333|4|2|2|20|0|0.6413414351612072|0.5065111069006539|2.1773879632236053|0.8550607138887651|1|0|False|1|1
4793|6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one|CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21|21|367.8160000000001|4.236100000000003|53.6|7|0|0.4166666666666667|7|2|2|21|0|0.6822621139060051|0.5534860540714609|3.055849986479915|-0.9626295410561334|1|0|False|1|1
4804|2-[(2-carboxylatobenzoyl)amino]pentanedioate|O=C([O-])CCC(NC(=O)c1ccccc1C(=O)[O-])C(=O)[O-]|21|292.22300000000007|-3.5714999999999977|149.48999999999998|7|1|0.2307692307692307|7|1|1|21|2|0.5456630840377394|0.3536235162369261|3.7645865265163625|-0.4164349251804237|1|0|False|1|1
4805|2-[(2-carboxybenzoyl)amino]pentanedioic acid|O=C(O)CCC(NC(=O)c1ccccc1C(=O)O)C(=O)O|21|295.24700000000007|0.4325999999999995|141.0|4|4|0.2307692307692307|7|1|1|21|2|0.571226003390253|0.3171942709089673|2.2349994386042766|-0.0479127880195571|1|0|False|1|1
4806|2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acid|O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1|27|403.4410000000001|2.894400000000001|125.46|6|3|0.0|6|3|3|27|0|0.5810257107632802|0.7388273719539156|2.0162773788420694|-1.821736224707733|1|0|False|1|1
4810|4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine|COc1nc(C)nc(Cl)c1NC1=NCCN1|16|241.682|0.8181199999999997|71.43|6|2|0.4444444444444444|2|2|1|16|0|0.750440465982924|0.4007724092823435|3.0438623215021785|-0.894370447844169|1|0|False|1|1
4813|4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol|Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1|18|244.246|2.679400000000001|80.92|4|4|0.0|2|2|2|18|0|0.4833453356254836|0.4262321037867521|2.2908111182996063|1.0348895714176611|1|0|True|1|1
4814|4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide|COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1|28|376.4160000000001|2.3452|93.21|5|2|0.1428571428571428|7|3|3|28|0|0.660217107340261|0.9103827873334932|1.975751134406254|-1.107382057218768|1|0|False|1|1
4817|2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone|Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1|20|286.40000000000003|3.099190000000002|45.85|4|1|0.375|3|3|2|20|0|0.8658662894845267|0.6228809138182599|2.4545862407355674|-1.4327310419709254|1|0|True|1|1
4818|N-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylideneamino]pyridine-4-carboxamide|Cc1ncc(CO)c(C=NNC(=O)c2ccncc2)c1O|21|286.291|0.74682|107.70000000000002|6|3|0.1428571428571428|4|2|2|21|0|0.5674722296163697|0.5877277167889818|2.545881169323956|-1.1430476802754383|1|0|False|1|1
4819|3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one|CCC1C(=O)OCC1Cc1cncn1C|15|208.261|1.1618000000000002|44.12|4|0|0.6363636363636364|3|2|1|15|4|0.7000907484342611|0.3277794190831132|3.6407581528113617|1.2519892576131466|1|0|False|1|1
4820|N-(2,6-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetamide|Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2|20|272.392|3.260440000000002|32.34|2|1|0.5882352941176471|3|3|1|20|0|0.9156896793854016|0.2794866241075137|2.4254971719096563|-0.9138999067379948|1|0|False|1|1
4822|1-methyl-4-thioxanthen-9-ylidenepiperidine|CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1|21|293.4350000000001|4.678700000000004|3.24|2|0|0.2631578947368421|0|4|2|21|0|0.5919086002855983|0.334727801291818|2.351561982715048|-0.3186729728892333|1|0|True|1|1
4823|3-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one|COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1|25|334.379|3.098600000000001|79.37|4|2|0.2105263157894736|3|4|3|25|2|0.7722744312422717|0.7944903276745925|2.8742062301729234|-0.672390263140112|1|0|False|1|1
4824|3-[1-[4-(2-chloro-4-fluorophenyl)-4-(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one|O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2Cl)CC1|35|496.0010000000001|6.510400000000006|41.03|3|1|0.3214285714285714|7|5|4|35|2|0.3172819239070543|0.633625698427333|2.917825663792465|-1.200719838289909|0|1|False|1|1
4825|5,6-dimethoxyfuro[2,3-h]chromen-2-one|COc1c(OC)c2occc2c2oc(=O)ccc12|18|246.218|2.556400000000001|61.81|5|0|0.1538461538461538|2|3|3|18|0|0.6500843101672217|0.5615477210406593|2.5817593173946296|1.355686688430328|1|0|False|1|1
4826|1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine|CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C|18|245.33|2.3547800000000008|73.1|3|2|0.4615384615384615|2|1|1|18|2|0.3628973046812223|0.3682680880094527|3.39462304950154|-0.995232951161022|1|0|False|1|1
4827|2-bromo-N-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]acetamide|CC1(NC(=O)CBr)CCC(C(C)(C)NCC(O)COc2cccc3[nH]ccc23)CC1|30|480.4470000000002|3.735800000000001|86.38|4|4|0.6086956521739131|9|3|2|30|2|0.4122713163749957|0.5183618727310599|3.544437543217988|-0.1623994291960156|1|0|False|1|1
4828|1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1cccc2[nH]ccc12|18|248.326|1.9055999999999995|57.28|3|3|0.4285714285714285|6|2|2|18|2|0.7315916457547718|0.5349648191953443|2.651319401888649|-0.3817430482166928|1|0|False|1|1
4829|5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione|CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1|25|356.44700000000006|3.159600000000001|68.28999999999999|5|1|0.3157894736842105|7|3|2|25|2|0.8252539098127764|0.8168668460584434|2.8185812301729243|-0.47323663056028|1|0|False|1|1
4830|1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide|NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1|27|375.48800000000006|2.5944000000000003|66.64000000000001|4|1|0.6190476190476191|7|3|1|27|0|0.7441541854452977|0.5630868127391774|2.412352335464396|-0.9394985536485776|1|0|False|1|1
4831|8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21|22|303.32200000000006|-0.0807999999999999|100.35|7|2|0.4285714285714285|3|3|2|22|0|0.8175614911237251|0.5550407918954314|2.530190602844325|-1.143746954567155|1|0|False|1|1
4835|6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O|36|517.5640000000003|-0.2402999999999968|156.43|7|3|0.4782608695652174|6|4|1|36|8|0.3448074018268864|0.3764542242449274|3.945551997727616|0.0272428130778222|0|0|False|1|1
4840|5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one|O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1|21|285.343|2.997200000000001|38.77|3|0|0.3529411764705882|3|3|1|21|0|0.6327883020732139|0.3043715233185299|2.34430391819892|0.1252102078039286|1|0|False|1|1
4845|6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol|CC(C)(C)NCC(O)c1ccc(O)c(CO)n1|17|240.303|0.7009999999999998|85.61|5|4|0.5833333333333334|4|1|1|17|2|0.6222799026086435|0.3414276281386392|3.175948114298376|0.1954018379255529|1|0|False|1|1
4846|1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid|O=C(O)c1cc(=O)c2c3nc4ccccc4oc-3cc(=O)c2[nH]1|23|308.249|1.8325|113.26|5|2|0.0|1|4|2|23|0|0.4094892215968551|0.5868666656843514|2.648006518535963|0.2473983874624217|1|0|False|1|1
4847|3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one|Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1|29|393.4620000000001|3.2794200000000027|54.68000000000001|5|0|0.3478260869565217|5|4|3|29|0|0.624537258572385|0.7436607522175346|2.299353522077297|-1.8696908134984795|1|0|False|1|1
4848|11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one|CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1|26|351.41000000000014|1.5593999999999992|68.78|5|1|0.3157894736842105|2|4|2|26|0|0.8892761172918336|0.6790830485657141|2.3823033356175074|-1.038213838481873|1|0|False|1|1
4849|4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid|NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1|25|362.407|2.4247000000000005|109.93|5|2|0.2352941176470588|5|3|2|25|0|0.8451550160132962|0.7878349712835938|2.155781785627191|-0.9375693208418638|1|0|False|1|1
4850|2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine|c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1|22|298.34600000000006|1.5275|50.720000000000006|6|0|0.375|3|4|2|22|0|0.8563121557749822|0.5153946749379394|2.0511317487951484|-1.5064827168525232|1|0|False|1|1
4852|4-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]butanoic acid|CCCCCC(O)C=CC1c2cc(CCCC(=O)O)n(-c3ccccc3)c2CC1O|30|411.542|4.382600000000004|82.69|4|3|0.48|11|3|2|30|6|0.3784372255209222|0.5654747204738052|3.858173387246592|0.6225345113627068|1|0|True|1|1
4853|4-(2,6-dimethylpiperidin-1-yl)-1-phenyl-1-pyridin-2-ylbutan-1-ol|CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1|25|338.49500000000006|4.360600000000004|36.36|3|1|0.5|6|3|2|25|6|0.8499586361459243|0.5837404034494185|3.404136224169205|-0.7149578414497999|1|0|False|1|1
4854|1-ethyl-2-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pyrrolidine|CCN1CCC(=C2c3ccccc3CCc3ccccc32)C1C|23|303.449|4.7012000000000045|3.24|1|0|0.3636363636363636|1|4|2|23|2|0.7377832043273232|0.2944505583806363|2.8732017417117923|0.1033545560210478|1|0|True|1|1
4855|8-ethyl-5-oxo-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21|21|288.307|1.1098|88.32|6|1|0.4285714285714285|3|3|2|21|0|0.9098308936398074|0.6356086806887266|2.3593969450736303|-1.263944843414977|1|0|False|1|1
4858|2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide|CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1|22|295.34200000000004|2.181399999999999|65.2|3|2|0.1764705882352941|3|3|3|22|0|0.7279204502534352|0.6439343348667148|1.9639342753009004|-1.3710450996278456|1|0|False|1|1
4865|5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one|COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC|30|414.41000000000025|2.4092|92.68|8|1|0.4090909090909091|4|5|2|30|8|0.7629173210900769|0.593507276679165|3.752324445981728|1.514885330677817|1|0|False|1|1
4871|3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one|CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2|31|420.4610000000002|5.269700000000007|100.13000000000002|6|3|0.24|3|4|3|31|0|0.3942483174861267|0.7306317368633233|3.253632753376152|2.6156272307237383|0|1|True|1|1
4874|4-hydroxy-3-methoxybenzenesulfonic acid|COc1cc(S(=O)(=O)O)ccc1O|13|204.203|0.6475|83.83000000000001|4|2|0.1428571428571428|2|1|1|13|0|0.6907115175079451|0.3960830585232767|1.8540103382441195|-0.051042648331423|1|0|False|1|1
4877|1-tert-butyl-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-4-amine|CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21|24|317.3960000000001|3.9837000000000025|69.62|5|1|0.2105263157894736|1|4|4|24|0|0.576208338553045|0.6109264851360061|2.378406333401782|-0.7433475790401124|1|0|False|1|1
4878|1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine|CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21|21|301.781|3.483900000000001|69.62|5|1|0.2666666666666666|1|3|3|21|0|0.7467618341433325|0.6765854620989682|2.349944416188139|-1.140752032912019|1|0|False|1|1
4879|1-phenylpyrazolo[3,4-d]pyrimidin-4-amine|Nc1ncnc2c1cnn2-c1ccccc1|16|211.228|1.3977|69.62|5|1|0.0|1|3|3|16|0|0.6600764721604849|0.5993130588305603|1.9992172151191987|-1.72769000634445|1|0|False|1|1
4882|N-(1,4-dioxonaphthalen-2-yl)benzamide|O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1|21|277.279|2.379500000000001|63.24|3|1|0.0|2|3|2|21|0|0.9162682909280928|0.5241024774094615|1.911002081970631|0.1396424619487142|1|0|True|1|1
4883|N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide|CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1|19|266.34099999999995|1.3826999999999992|70.59|4|3|0.5|7|1|1|19|2|0.6971143942765449|0.4569293672521826|2.29297094935512|-0.9137140234265616|1|0|False|1|1
4885|6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine|CCCNC1CCc2nc(N)sc2C1|14|211.334|1.5822|50.94|4|2|0.7|3|2|1|14|2|0.7978726845629877|0.4153831432291155|3.07314711814996|-1.4228628759106716|1|0|False|1|1
4886|4-[3-(4-butoxyphenoxy)propyl]morpholine|CCCCOc1ccc(OCCCN2CCOCC2)cc1|21|293.4069999999999|2.966600000000001|30.930000000000003|4|0|0.6470588235294118|9|2|1|21|0|0.6550248398751946|0.3148388506216745|1.7672609901592171|-1.1120306077955666|1|0|False|1|1
4887|N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide|O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1|36|481.51200000000034|4.627100000000003|123.0|7|2|0.1481481481481481|9|5|5|36|0|0.2943508195259522|0.4734860935809954|2.4685376609872485|-0.7933926499474221|1|1|False|1|1
4888|2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid|CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2|19|255.273|2.9662000000000006|59.42|3|1|0.2|2|3|2|19|2|0.764394638736214|0.5093467227828423|2.935387911879774|-0.1365838901631947|1|0|False|1|1
4890|7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1|23|324.8110000000001|3.934000000000003|32.67|2|0|0.2631578947368421|3|4|2|23|0|0.8415175711014193|0.3516339746238749|2.267514598148658|-0.7700273620524479|1|0|False|1|1
4891|2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one|O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1|23|312.41300000000007|2.5349000000000004|40.620000000000005|2|0|0.5789473684210527|1|4|1|23|2|0.7993674496203518|0.2221102220554154|2.7092694799437087|-0.8126953166118477|1|0|False|1|1
4893|[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone|COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC|28|383.4080000000002|1.7845999999999995|106.95|8|1|0.3157894736842105|4|4|3|28|0|0.7265621787893097|0.6160918818034293|2.3020663908165098|-1.2941721447212322|1|0|False|1|1
4904|1,1-diphenyl-3-piperidin-1-ylpropan-1-ol|OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1|22|295.42600000000004|3.7985000000000033|23.47|2|1|0.4|5|3|2|22|0|0.9067132451704352|0.4068135111188218|1.9647247773051009|-0.5951660578650546|1|0|False|1|1
4905|3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium|CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C|23|306.47300000000007|5.137300000000005|0.0|0|0|0.3636363636363636|4|3|2|23|2|0.6863276341510666|0.3251053588544296|3.320000186550536|0.2484670813300434|0|0|False|1|1
4906|N-(2-methylphenyl)-2-(propylamino)propanamide|CCCNC(C)C(=O)Nc1ccccc1C|16|220.316|2.32162|41.13|2|2|0.4615384615384615|5|1|1|16|2|0.7992484445643814|0.3048559243286512|2.0631949029110483|-1.487829218040794|1|0|False|1|1
4908|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine|COc1cc(NC(C)CCCN)c2ncccc2c1|19|259.35299999999995|2.782700000000001|60.17|4|2|0.4|6|2|2|19|2|0.8371289360458547|0.7088328105395714|2.6335930400849|-0.4297540101939788|1|0|False|1|1
4909|5-ethyl-5-phenyl-1,3-diazinane-4,6-dione|CCC1(c2ccccc2)C(=O)NCNC1=O|16|218.256|0.5378999999999999|58.2|2|2|0.3333333333333333|2|2|1|16|0|0.7116448391760646|0.2740736032625108|2.770388475348332|0.2105280698902062|1|0|False|1|1
4911|4-(dipropylsulfamoyl)benzoic acid|CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1|19|285.36499999999995|2.1955|74.68|3|1|0.4615384615384615|7|1|1|19|0|0.8330157421148818|0.445132215350795|1.8544426086828896|-1.3243645714454104|1|0|False|1|1
4912|2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol|CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|35|516.8570000000003|9.908299999999995|40.46|4|2|0.6129032258064516|4|2|2|35|0|0.3131966868527805|0.6855611916739074|2.7998637670996054|0.1722857837949543|0|0|False|1|1
4913|4-amino-N-[2-(diethylamino)ethyl]benzamide|CCN(CC)CCNC(=O)c1ccc(N)cc1|17|235.331|1.3403999999999996|58.36|3|2|0.4615384615384615|6|1|1|17|0|0.7315396930195435|0.4098040678763614|1.7916872037718168|-1.3998353950236175|1|0|False|1|1
4915|4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide|CNNCc1ccc(C(=O)NC(C)C)cc1|16|221.304|1.0487999999999995|53.16|3|3|0.4166666666666667|5|1|1|16|0|0.6513892787333422|0.3532180733737333|1.99014952429938|-1.0384674960350813|1|0|False|1|1
4916|8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one|CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12|21|290.363|2.0436999999999994|85.35|4|4|0.4375|5|2|2|21|4|0.6786748472348152|0.5169251262031724|3.3908916735257923|0.4960208169919668|1|0|False|1|1
4917|2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine|CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1|25|373.95300000000015|4.580200000000004|9.72|4|0|0.4|4|4|2|25|0|0.775124662295156|0.4192885088150122|2.206637326798349|-1.5307741972095166|1|0|False|1|1
4919|1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol|OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1|21|287.4470000000001|3.940400000000003|23.47|2|1|0.6842105263157895|5|3|1|21|2|0.8863958351409401|0.285712540839157|2.615207485396194|-0.449435712006981|1|0|False|1|1
4922|4-benzamido-5-(dipropylamino)-5-oxopentanoic acid|CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1|24|334.41600000000005|2.2984|86.71000000000001|3|2|0.5|10|1|1|24|2|0.68720808611427|0.3628114121328941|2.4148750357485387|-0.6453112362023624|1|0|False|1|1
4923|1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine|CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1|17|253.73700000000005|1.7897000000000003|88.78999999999999|1|3|0.2727272727272727|2|1|1|17|0|0.5545446559991852|0.2253863468102428|2.464902702241893|-0.8666573344231352|1|0|False|1|1
4926|N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine|CN(C)CCCN1c2ccccc2Sc2ccccc21|20|284.42800000000005|4.241000000000003|6.48|3|0|0.2941176470588235|4|3|2|20|0|0.8288580486751157|0.2631225171229957|2.0252149996354696|-1.127804392164395|1|0|True|1|1
4927|N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine|CC(CN1c2ccccc2Sc2ccccc21)N(C)C|20|284.428|4.239400000000003|6.48|3|0|0.2941176470588235|3|3|2|20|2|0.8321538928687809|0.2495991049140487|2.646234250926181|-0.9663265018945648|1|0|True|1|1
4928|6-methoxy-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|COc1nc(NC(C)C)nc(NC(C)C)n1|16|225.296|1.5208|71.96000000000001|6|2|0.7|5|1|1|16|0|0.79128428705194|0.4669452167892571|2.502081570160496|-0.792135370315131|1|0|False|1|1
4929|6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CSc1nc(NC(C)C)nc(NC(C)C)n1|16|241.364|2.2341|62.73|6|2|0.7|5|1|1|16|0|0.7708358657547913|0.473481603120714|2.631520568371588|-1.1472589574436938|1|0|False|1|1
4930|1-naphthalen-2-yl-2-(propan-2-ylamino)ethanol|CC(C)NCC(O)c1ccc2ccccc2c1|17|229.323|2.871200000000001|32.26|2|2|0.3333333333333333|4|2|2|17|2|0.8446052195209153|0.4011018912576319|2.271278306606068|-0.2115259568247823|1|0|False|1|1
4931|2-chloro-N-phenyl-N-propan-2-ylacetamide|CC(C)N(C(=O)CCl)c1ccccc1|14|211.69200000000004|2.666800000000001|20.31|1|0|0.3636363636363636|3|1|1|14|0|0.7044080077586444|0.1640744437217629|1.965501638323719|-1.3928309412788926|1|0|False|1|1
4932|1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one|CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1|25|341.4510000000001|3.2414000000000023|58.56|4|2|0.3809523809523809|11|2|2|25|2|0.4865357366381187|0.5726679842334151|2.388971614788309|-0.3627851284576748|1|0|False|1|1
4933|N-(3,4-dichlorophenyl)propanamide|CCC(=O)Nc1ccc(Cl)c(Cl)c1|13|218.083|3.3419000000000016|29.1|1|1|0.2222222222222222|2|1|1|13|0|0.8096716543147999|0.1985407584182022|1.5192867829758594|-2.177719536568062|1|0|False|1|1
4934|methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium|CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C|27|368.4970000000001|4.730800000000005|35.53|3|0|0.4347826086956521|6|3|2|27|0|0.5460960608858308|0.5003286993196475|2.788649654145713|0.1013090006728889|1|0|False|1|1
4937|6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CC(C)Nc1nc(Cl)nc(NC(C)C)n1|15|229.71500000000003|2.1655999999999995|62.73|5|2|0.6666666666666666|4|1|1|15|0|0.8286985185089378|0.4873990126039458|2.488059657265456|-0.7663500873791865|1|0|False|1|1
4938|3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione|CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C|22|306.366|1.0659999999999998|78.89000000000001|7|0|0.6|7|2|2|22|0|0.7166836207835358|0.5284648191126788|2.411391049494452|-1.0713115074420043|1|0|False|1|1
4939|3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium|CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21|31|414.5970000000002|4.988400000000004|55.92|2|2|0.2962962962962963|7|4|4|31|0|0.1937287213677109|0.5554452527715525|2.977939892413586|0.4016018353434581|1|1|False|1|1
4940|1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one|CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2|24|340.492|4.832100000000005|23.550000000000004|4|0|0.35|5|3|2|24|2|0.7273120276641493|0.509702550103734|2.873962051717644|-1.0526257720202044|1|0|False|1|1
4945|4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol|CC(CN(C)C)C(O)(Cc1ccccc1)c1ccccc1|21|283.415|3.314600000000002|23.47|2|1|0.3684210526315789|6|2|2|21|4|0.8789036188381679|0.4041205332280793|2.791780742351701|-0.2996943399495904|1|0|False|1|1
4946|1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1cccc2ccccc12|19|259.34900000000005|2.577500000000001|41.49|3|2|0.375|6|2|2|19|2|0.8375057924076362|0.5576201556433777|2.299662270854132|-0.4704660636329877|1|0|False|1|1
4963|N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]formamide|CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N|23|356.51700000000005|2.73092|92.34|7|2|0.5333333333333333|10|1|1|23|0|0.3781398445253653|0.3696666136135971|3.571869443303504|0.6293846844366304|1|0|False|1|1
4964|2-bromo-1-(4-hydroxyphenyl)ethanone|O=C(CBr)c1ccc(O)cc1|11|215.046|1.9698|37.3|2|1|0.125|2|1|1|11|0|0.6043641369811602|0.2486334973397085|1.870083413220307|0.0757866305875454|1|0|False|1|1
4965|2-bromo-1-(4-methoxyphenyl)ethanone|COc1ccc(C(=O)CBr)cc1|12|229.073|2.2728|26.3|2|0|0.2222222222222222|3|1|1|12|0|0.5865945144397341|0.2108667508884391|1.6400296732959507|-0.4793300512159833|1|0|False|1|1
4966|2-[4-(2-bromoacetyl)phenoxy]acetic acid|O=C(O)COc1ccc(C(=O)CBr)cc1|15|273.08199999999994|1.7276|63.6|3|1|0.2|5|1|1|15|0|0.6550923791939932|0.4267663790396726|1.822350004357388|-0.6200683953631999|1|0|False|1|1
4968|1-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid|O=C1CCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(=O)O)N1|26|363.37400000000014|-1.208799999999998|144.48999999999998|5|4|0.5625|6|3|1|26|6|0.499125026284566|0.3372630321268683|3.454089582830303|-0.3246750195194923|1|0|False|1|1
4969|4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol|CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1|24|331.368|2.0807|91.18|6|4|0.3333333333333333|6|3|2|24|4|0.6059944000084014|0.5238975284358055|3.0189364417466544|0.3861063898539209|1|0|True|1|1
4970|15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one|CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3|26|353.37400000000014|2.557300000000001|57.23|6|0|0.35|0|5|2|26|0|0.7255405701177435|0.4700455836025584|3.1888708194923314|0.793086396680454|1|0|False|1|1
4976|N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine|CNCCCC1c2ccccc2C=Cc2ccccc21|20|263.384|4.301900000000003|12.03|1|1|0.2631578947368421|4|3|2|20|0|0.8108521414626005|0.2770240571307571|2.3646315711411123|0.444626575671145|1|0|False|1|1
4977|7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione|CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C|17|238.247|-1.1855|82.05000000000001|7|1|0.5|2|2|2|17|2|0.7132465100276424|0.4744462456214542|2.9021481142983774|-0.981198232263388|1|0|False|1|1
4980|3-[2-(dimethylamino)ethyl]-1H-indol-4-ol|CN(C)CCc1c[nH]c2cccc(O)c12|15|204.273|1.9776|39.260000000000005|2|2|0.3333333333333333|3|2|2|15|0|0.8020662375938549|0.3855257809761055|2.286324327595125|0.3079503141678266|1|0|False|1|1
4981|4-(2,3-dihydroxy-3-methylbutyl)-9-methoxyfuro[3,2-g]chromen-7-one|COc1c2occc2c(CC(O)C(C)(C)O)c2ccc(=O)oc12|23|318.32500000000005|2.2221|93.04|6|2|0.3529411764705882|4|3|3|23|2|0.7165560154483196|0.7807117765205711|3.392532953783303|1.7746526034649956|1|0|False|1|1
4983|1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-phenylimidazol-3-ium|CC1(C)N(O)C(c2ccccc2)=[N+]([O-])C1(C)C|17|234.299|2.2055|49.53999999999999|3|1|0.4615384615384615|1|2|1|17|0|0.598378140605499|0.3128195375094605|2.8850573510713247|0.6087312491585353|1|0|False|1|1
4984|2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide|COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1|34|471.5180000000002|-0.7936999999999972|160.88|11|4|0.4545454545454545|8|4|3|34|10|0.3275037453254437|0.2740730496068429|3.938746143561504|0.4059082870695618|0|0|False|1|1
4986|6-N-(3-chlorophenyl)-2-N-(2-methylpentan-3-yl)-9-propan-2-ylpurine-2,6-diamine|CCC(Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)C(C)C|27|386.93100000000015|5.650700000000004|67.66|6|2|0.45|7|3|3|27|2|0.5486456641602943|0.8743646200875174|3.0330038019881496|-1.2634352888396672|0|0|False|1|1
4987|2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol|CC(C)C(CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1|27|388.9030000000001|4.233000000000002|87.89|7|3|0.4210526315789473|7|3|3|27|2|0.5608864758432106|0.7049532001266287|3.066018571218919|-1.0287164919414449|1|0|False|1|1
4989|1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4H-pyrimidine|CN1CCCN=C1C=Cc1cccs1|14|206.314|2.4953000000000003|15.6|3|0|0.3636363636363636|2|2|1|14|0|0.7256113121247147|0.2095565869509575|3.02623593278407|-1.3610281012679142|1|0|False|1|1
4992|N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine|COc1ccc(CN(CCN(C)C)c2ccccn2)cc1|21|285.391|2.658400000000001|28.6|4|0|0.3529411764705882|7|2|2|21|0|0.7817668594270732|0.5020317714992703|2.000750543509092|-1.1594709877377094|1|0|False|1|1
4993|5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine|CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1|17|248.71700000000004|2.5238000000000005|77.82|4|2|0.1666666666666666|2|2|2|17|0|0.856137149346395|0.6077566058905867|2.123367400171162|-0.9261027007434236|1|0|False|1|1
4996|N'-hydroxy-N-pyridin-3-yloctanediamide|O=C(CCCCCCC(=O)Nc1cccnc1)NO|19|265.31300000000005|1.8661|91.32|4|3|0.4615384615384615|8|1|1|19|0|0.3799208467509932|0.4413737904711624|1.9546848409604145|-0.9855284038103632|1|0|False|1|1
4997|4-(3,7-dimethylocta-2,6-dienyl)-1H-pyrrole-2-carboxylic acid|CC(C)=CCCC(C)=CCc1c[nH]c(C(=O)O)c1|18|247.338|3.948100000000002|53.09|1|2|0.4|6|1|1|18|0|0.7477620885026718|0.284714755749169|2.9154141701049454|1.7916562836110224|1|0|False|1|1
4999|7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione|Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21|25|386.8010000000001|5.026200000000003|15.6|2|0|0.1764705882352941|2|3|2|25|0|0.5313446230748395|0.2923859175364658|2.6967549151064087|-1.200641837498324|0|0|False|1|1
5002|2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol|OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1|27|383.51700000000017|2.8560000000000016|48.3|6|1|0.3809523809523809|5|4|2|27|0|0.8048695029648197|0.7245346057225083|2.4555617310687925|-0.8681839187403371|1|0|False|1|1
5004|1,2,5,8-tetrahydroxyanthracene-9,10-dione|O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21|20|272.212|1.2843999999999998|115.06|6|4|0.0|0|3|2|20|0|0.3618010266707362|0.351085779012952|2.3934824620581043|1.2218332629541997|1|0|True|1|1
5005|2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O|32|438.5240000000003|2.5671|95.94|5|2|0.4|9|3|2|32|6|0.5844860779881329|0.738785555462293|3.2267124996192686|-0.3193049832547313|1|0|False|1|1
5007|5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-2,6-diamine|Nc1ncc2c(n1)CC1CCCN(N)C1C2|16|219.292|0.1117000000000002|81.06|5|2|0.6363636363636364|0|3|1|16|4|0.6053206670642467|0.3683180356800247|3.793984593923384|0.1271050280742562|1|0|False|1|1
5011|2-piperazin-1-ylquinoline|c1ccc2nc(N3CCNCC3)ccc2c1|16|213.284|1.6444|28.160000000000004|3|1|0.3076923076923077|1|3|2|16|0|0.7803158809534644|0.3717719786925725|1.916080206117563|-1.4656619236323498|1|0|False|1|1
5012|6-nitro-2-piperazin-1-ylquinoline|O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1|19|258.28099999999995|1.5525999999999998|71.3|5|1|0.3076923076923077|2|3|2|19|0|0.6533756716529537|0.6180258206245499|2.177784607860181|-1.8974447403402896|1|0|False|1|1
5013|2-(4-methylpiperazin-1-yl)quinoline|CN1CCN(c2ccc3ccccc3n2)CC1|17|227.311|1.9866|19.37|3|0|0.3571428571428571|1|3|2|17|0|0.7424062802675887|0.2928322943417494|1.7745416587636311|-1.634750640889965|1|0|False|1|1
5014|[2-(2,6-dimethylanilino)-2-oxoethyl]-trimethylazanium|Cc1cccc(C)c1NC(=O)C[N+](C)(C)C|16|221.324|1.94814|29.1|1|1|0.4615384615384615|3|1|1|16|0|0.776585671921853|0.2122565688210389|2.2210264973263545|-0.7771215802585498|1|0|False|1|1
5015|N-(2,6-dimethylphenyl)-3,3-diethylpentanamide|CCC(CC)(CC)CC(=O)Nc1c(C)cccc1C|19|261.409|4.8484400000000045|29.1|1|1|0.5882352941176471|6|1|1|19|0|0.7789988927496375|0.2456992254764048|2.2890978123027974|-0.8807220410720419|1|0|False|1|1
5016|9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol|C=CCN1CCc2c(cc(O)c(O)c2Br)C(c2ccccc2)C1|23|374.2780000000001|4.036300000000004|43.7|3|2|0.2631578947368421|3|3|2|23|2|0.6297545388982783|0.5870466714213167|3.081392193005618|0.3939376401450826|1|0|True|1|1
5017|2-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]acetic acid|CCCCC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O|26|399.3140000000001|5.562400000000006|63.6|3|1|0.6|7|3|1|26|2|0.6518662254975165|0.4944066086022429|3.3160171757676347|0.6135597110273462|0|0|False|1|1
5018|8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol|CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1|20|287.79|3.665400000000002|23.47|2|1|0.2941176470588235|1|3|2|20|2|0.8650420358096297|0.3217308294724904|2.634071497889744|0.1737343350250349|1|0|False|1|1
5019|6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol|CCCN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c1-3|23|311.38100000000003|3.335700000000004|63.93000000000001|4|3|0.3684210526315789|2|4|2|23|2|0.7444217992014743|0.5849253255970842|3.1699926663784|1.266764385489091|1|0|True|1|1
5020|6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol|CN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c1-3|21|283.327|2.555500000000002|63.93000000000001|4|3|0.2941176470588235|0|4|2|21|2|0.650189068964777|0.5036723474105574|3.1664228321598724|1.7942659215702428|1|0|True|1|1
5021|10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol|COc1ccc2c(c1O)-c1cccc3c1C(C2)N(C)CC3|21|281.3550000000001|3.1529000000000016|32.7|3|1|0.3333333333333333|1|4|2|21|2|0.8712951655529809|0.4220877445046099|2.8743113067361428|1.2898595691969716|1|0|False|1|1
5022|2-(hydroxymethyl)-5-[6-(1-phenylpropan-2-ylamino)purin-9-yl]oxolane-3,4-diol|CC(Cc1ccccc1)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O|28|385.4240000000001|0.4808999999999999|125.55|9|4|0.4210526315789473|6|4|3|28|10|0.4828258358241414|0.3727358989241631|3.628726968270785|0.5225361269703929|1|0|False|1|1
5023|5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol|Oc1ccc2c(c1O)-c1cccc3c1C(C2)NCC3|19|253.301|2.5077|52.49|3|3|0.25|0|4|2|19|2|0.6322645160608967|0.4036346268724519|3.088590895562758|1.7315154434620472|1|0|True|1|1
5024|7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine|COc1cc2c(cc1OC)C(c1ccccc1)CN(C)CC2|22|297.3980000000001|3.3236000000000017|21.700000000000003|3|0|0.3684210526315789|3|3|2|22|2|0.8672284911200567|0.3804537273023621|2.427206647886335|0.2091678205695181|1|0|False|1|1
5025|1-phenyl-N-(3-phenylpropyl)propan-2-amine|CC(Cc1ccccc1)NCCCc1ccccc1|19|253.38899999999995|3.8400000000000025|12.03|1|1|0.3333333333333333|7|2|2|19|2|0.739260942272864|0.28233932029033|1.9865734430153044|-0.4040294676650789|1|0|False|1|1
5028|2-(2-acetyl-5-methylanilino)-2-(2,6-dibromophenyl)acetamide|CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Br)cccc1Br|23|440.135|4.361120000000002|72.19|3|2|0.1764705882352941|5|2|2|23|2|0.6793820872158163|0.7287114279933316|2.9449396180867407|-0.7570888216495214|1|0|False|1|1
5029|2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]-1H-benzimidazole|COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C|25|359.451|2.989420000000001|77.1|5|1|0.3333333333333333|8|3|3|25|2|0.6257737929632612|0.8745651872215807|2.989950460942154|-0.3753970528756319|1|0|False|1|1
5034|3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one|O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1|21|520.9460000000001|5.014500000000002|49.33|2|2|0.0|1|3|2|21|0|0.4099401317299728|0.4484763780173968|2.5865369891324352|-0.4996491423320142|0|0|False|1|1
5035|[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone|O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12|34|473.5940000000001|6.075200000000007|70.0|6|2|0.25|7|5|4|34|0|0.3186643298109016|0.8088348737913849|2.394141931583857|-0.543230269785094|0|1|False|1|1
5036|3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid|O=C(O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2|29|416.4740000000002|3.0909000000000013|88.4|4|2|0.2857142857142857|6|4|3|29|2|0.6463917568152954|0.9178645079268756|2.7815199624218216|-1.3097309653083726|1|0|True|1|1
5037|1,5-dimethyl-2-phenyl-4-(propan-2-ylamino)pyrazol-3-one|Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C|18|245.326|2.3047200000000005|38.96|4|1|0.3571428571428571|3|2|2|18|0|0.9008733691828356|0.5667846257134512|2.115482301973076|-1.404638287929072|1|0|False|1|1
5038|1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21|30|416.5180000000003|2.3831999999999995|95.94|5|2|0.6086956521739131|9|3|1|30|10|0.6003163359035135|0.5162453613030624|3.615357632170488|0.1248327498502033|1|0|False|1|1
5039|1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine|CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1|21|314.411|1.459|83.58|7|2|0.5384615384615384|10|1|1|21|0|0.3841028783147103|0.3518270857628151|3.0088542305117443|-1.2943778538436668|1|0|False|1|1
5041|N-[1-[(4-iodophenyl)methyl]piperidin-4-yl]-N-methyl-3-propan-2-yloxypyridin-2-amine|CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccc(I)cc2)CC1|26|465.3790000000001|4.574200000000004|28.6|4|0|0.4761904761904761|6|3|2|26|0|0.584751907573574|0.5820484051423933|2.3971783460125184|-1.7421441464041183|1|0|False|1|1
5042|2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid|O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1|26|370.792|2.6072|99.26|3|3|0.1052631578947368|5|3|3|26|2|0.6424098340620328|0.6719996357695941|2.422291464492609|-0.609692946190828|1|0|False|1|1
5047|N-(2-aminophenyl)-3-[4-(benzenesulfonamido)phenyl]prop-2-enamide|Nc1ccccc1NC(=O)C=Cc1ccc(NS(=O)(=O)c2ccccc2)cc1|28|393.4680000000001|3.7215000000000016|101.29|4|3|0.0|6|3|3|28|0|0.4387160424029181|0.8042642836206705|1.9542198523549708|-1.1629946203322572|1|0|False|1|1
5048|N-(2-aminophenyl)-6-[5-hydroxy-1,3-dioxo-6-(piperidin-1-ylmethyl)benzo[de]isoquinolin-2-yl]hexanamide|Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(CN4CCCCC4)c(O)cc(c23)C1=O|38|514.6260000000003|4.908600000000006|115.97|6|3|0.3666666666666666|9|5|3|38|0|0.2123179766687674|0.6723573056655199|2.5734031510787787|-0.6797745633666871|0|1|True|1|1
5056|5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol|Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1|17|228.247|2.9738000000000016|60.69|3|3|0.0|2|2|2|17|0|0.6923408487340212|0.4557432689651287|2.11245600491748|0.7543669584655823|1|0|False|1|1
5059|1-[3-(quinolin-2-ylmethoxy)phenyl]hexan-1-ol|CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1|25|335.447|5.427500000000005|42.35|3|1|0.3181818181818182|8|3|3|25|2|0.5583177181459796|0.6417854602018056|2.4444552554627013|-0.408676904990908|0|0|False|1|1
5060|3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile|COc1ccc(C=C(C#N)c2cccnc2)cc1OC|20|266.3|3.162980000000001|55.14|4|0|0.125|4|2|2|20|0|0.7975213498295343|0.5637161055812484|2.0800672123954875|-0.90998824273254|1|0|False|1|1
5061|3-(3,5-dichlorophenyl)-2-pyridin-3-ylprop-2-enenitrile|N#CC(=Cc1cc(Cl)cc(Cl)c1)c1cccnc1|18|275.13800000000003|4.452580000000003|36.68|2|0|0.0|2|2|2|18|0|0.7588614902918759|0.3180639636795672|2.3182724395665755|-1.5058671659927836|1|0|False|1|1
5062|2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol|COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O|30|420.4140000000001|0.4554999999999998|149.07|9|6|0.3333333333333333|6|3|2|30|10|0.3664368966468329|0.2097039476853388|3.7629952265038655|1.7571133174980131|0|0|False|1|1
5064|1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide|NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1|17|244.207|-3.0114999999999994|143.72000000000003|8|4|0.625|3|2|1|17|8|0.442842031674371|0.1964035403882291|3.8687708687807296|0.6906384280796763|1|0|False|1|1
5069|5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide|CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1|32|475.33600000000007|2.0818000000000003|123.21|7|2|0.1904761904761904|7|3|3|32|0|0.5047993416914205|0.7427939161308623|2.631085868270062|-1.6949566310833843|1|0|False|1|1
5070|6-(trifluoromethoxy)-1,3-benzothiazol-2-amine|Nc1nc2ccc(OC(F)(F)F)cc2s1|15|234.202|2.7771|48.14|4|1|0.125|1|2|2|15|0|0.8248286060077297|0.5127129528966837|2.2344250512617023|-2.018854839118453|1|0|False|1|1
5072|9-[3-(3,5-dimethylpiperazin-1-yl)propyl]carbazole|CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1|24|321.46800000000013|3.866800000000003|20.2|3|1|0.4285714285714285|4|4|3|24|4|0.78708011792911|0.5321797559947816|2.93250025557988|-0.4761195565265292|1|0|False|1|1
5073|3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one|Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2|30|410.4930000000003|3.5904200000000026|64.16|6|0|0.5217391304347826|4|5|3|30|0|0.6577452185749303|0.7081532964250813|2.73615679135888|-1.4688368582307365|1|0|False|1|1
5074|6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one|Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1|34|477.58000000000015|5.483020000000005|37.61000000000001|5|0|0.2592592592592592|5|5|4|34|0|0.381900589352532|0.6243729261414513|2.693123635594132|-1.362294148221762|0|1|False|1|1
5075|4-[[[4-hydroxy-4-(4-hydroxyphenyl)butan-2-yl]amino]methyl]phenol|CC(CC(O)c1ccc(O)cc1)NCc1ccc(O)cc1|21|287.359|2.6996|72.72|4|4|0.2941176470588235|6|2|2|21|4|0.6589498885896835|0.5255229822878013|2.791614119144402|-0.082749303819038|1|0|False|1|1
5078|N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine|CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12|20|269.35200000000003|1.9118|49.74|4|1|0.3333333333333333|5|3|3|20|0|0.7695062288280017|0.731380720630943|2.3476083683357345|-1.439470963532575|1|0|False|1|1
5084|3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione|CN(C)CC1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1|34|452.5580000000002|3.824200000000003|59.27|5|1|0.2857142857142857|4|6|4|34|2|0.4790891174935276|0.8066158632098338|3.302474329876872|-0.303912583114844|1|0|False|1|1
5086|N-(2-aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide|NCCNC(=O)c1ncsc1-c1cccc(F)c1|18|265.313|1.6377000000000002|68.00999999999999|4|2|0.1666666666666666|4|2|2|18|0|0.8826681395341373|0.6913808274469228|2.3510172359466672|-1.6038129404949388|1|0|False|1|1
5087|4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one|CCCCOc1cc(CC2CNC(=O)N2)ccc1OC|20|278.35200000000003|2.098|59.59|3|2|0.5333333333333333|7|2|1|20|2|0.7508939065988453|0.435909391642685|2.8027297974848846|0.299221507225975|1|0|False|1|1
5089|6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol|COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)C(O)CC3c2ccccc2)cc1|32|434.4880000000001|3.7363000000000026|77.38000000000001|6|2|0.3076923076923077|5|5|3|32|8|0.6372366317431131|0.9004211916443294|3.688300091594922|1.5094852171084037|1|0|False|1|1
5090|3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one|CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1|22|314.3620000000001|2.5577000000000005|60.44|4|0|0.1176470588235294|3|3|2|22|0|0.8169951703125135|0.5704474500265642|2.124871248005615|-0.0696247885478999|1|0|False|1|1
5092|4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one|COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1|20|275.348|2.6201000000000008|47.56|3|1|0.5625|4|3|1|20|2|0.9185493295282856|0.3976674813092118|2.729672447212653|0.6578249110588|1|0|False|1|1
5095|4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one|CCCN(CCC)CCc1cccc2c1CC(=O)N2|19|260.3809999999999|2.845700000000001|32.34|2|1|0.5625|7|2|1|19|0|0.8173315946878694|0.2990206931324359|2.4243104819860566|-0.4737148232741843|1|0|False|1|1
5097|2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol|CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1|26|354.4580000000001|3.202100000000001|87.89|7|3|0.4210526315789473|8|3|3|26|2|0.5756719627819336|0.659979464209528|2.915576843127301|-0.7465284239083769|1|0|False|1|1
5098|2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid|Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1|41|546.6230000000003|6.610320000000006|101.66|6|2|0.1470588235294117|12|5|5|41|2|0.1698206621933434|0.4728639751708019|2.826638016933183|-0.8071165925598126|0|1|True|1|1
5099|3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid|O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O|26|360.3180000000001|1.7612999999999996|144.52|7|5|0.1111111111111111|6|2|2|26|2|0.2976482103733651|0.3160389530601178|2.90300991682939|1.1276857593676537|1|0|True|1|1
5100|4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one|O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1|22|290.31800000000004|3.594800000000001|57.53|3|2|0.0|2|3|2|22|0|0.8882220663713781|0.5345814318655837|2.321494785758185|0.3772059877340865|1|0|False|1|1
5102|16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one|C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1|29|394.4230000000001|3.703300000000002|63.22|6|0|0.3478260869565217|3|5|2|29|6|0.7399961156347875|0.6035044414012264|3.8680421703017807|1.8418037572840424|1|0|False|1|1
5103|1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one|CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O|38|516.5460000000002|5.396720000000009|144.52|8|5|0.2|6|4|3|38|0|0.2164379717400827|0.3305823410289124|3.313951351502208|1.7168807562929758|0|1|False|1|1
5108|4-hydroxy-3-[[2-oxo-3-(thieno[3,2-b]pyridin-2-ylsulfonylamino)pyrrolidin-1-yl]methyl]benzenecarboximidamide|N=C(N)c1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1|30|445.5260000000001|1.3653700000000002|149.46999999999997|7|4|0.2105263157894736|6|4|3|30|2|0.3324156404939233|0.4778217949261067|3.232005675086121|-1.0748134507320166|1|0|True|1|1
5109|N-[2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide|O=C1C(NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2ccncc2[nH]1|29|427.51100000000025|2.252|108.04999999999998|6|2|0.2105263157894736|5|5|4|29|2|0.5078897455813611|0.7529154209054019|3.32027348694608|-1.4435339210089|1|0|False|1|1
5110|N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide|Nc1nccc2ccc(CN3CCC(NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12|31|453.54900000000015|2.506100000000001|118.28|7|2|0.1904761904761904|5|5|4|31|2|0.4793367181803512|0.6626206531690905|3.1702434210213246|-1.3052619383791422|1|0|False|1|1
5111|2-[4-[4-(4-chlorophenoxy)phenyl]sulfonyloxan-4-yl]-N-hydroxyacetamide|O=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1)NO|28|425.8900000000002|3.3507000000000007|101.93|6|2|0.3157894736842105|6|3|2|28|0|0.5432008269347323|0.7964931610719532|2.6628488299596427|-0.6760412987324963|1|0|False|1|1
5116|3,5-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dihydroxybenzamide|CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1O|21|333.21500000000003|2.618700000000001|72.80000000000001|4|3|0.5|4|2|1|21|2|0.7919854047637632|0.4850702704926038|2.9769669342665086|-0.8278444176332045|1|0|False|1|1
5117|4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol|CCCN1CCOC2c3cc(O)ccc3OCC21|18|249.31|1.9365|41.93000000000001|4|1|0.5714285714285714|2|3|1|18|4|0.8694057612364977|0.37829577692297|3.365288346728015|0.6284609244848167|1|0|False|1|1
5118|3,5-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide|CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC|22|347.2420000000001|2.9217000000000013|61.80000000000001|4|2|0.5333333333333333|5|2|1|22|2|0.8598510559963801|0.5482577923371537|2.881253351183039|-0.7923265841691951|1|0|False|1|1
5119|3-(1-propylpiperidin-3-yl)benzonitrile|CCCN1CCCC(c2cccc(C#N)c2)C1|17|228.339|3.147680000000002|27.03|2|0|0.5333333333333333|3|2|1|17|2|0.7943227348702616|0.2140632222211343|2.504898067202616|-1.5550389274448242|1|0|False|1|1
5120|N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-3-iodo-6-methoxybenzamide|CCN1CCCC1CNC(=O)c1c(OC)ccc(I)c1O|21|404.2480000000001|2.2195000000000005|61.80000000000001|4|2|0.5333333333333333|5|2|1|21|2|0.7394882849342256|0.5703306071605525|2.906942712571688|-0.7821655457297092|1|0|False|1|1
5121|6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole|Brc1ccc(C2CN3CCSC3=N2)cc1|15|283.194|2.9086000000000007|15.6|3|0|0.3636363636363636|1|3|1|15|2|0.7872379876619966|0.2123877336785203|3.082768007905093|-0.5929148022710067|1|0|False|1|1
5122|7-(dipropylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-ol|CCCN(CCC)C1CCc2c(F)ccc(O)c2C1|19|265.372|3.510600000000003|23.47|2|1|0.625|5|2|1|19|2|0.8803400543044574|0.2785260505584218|2.952576397607883|-0.6133506774620474|1|0|False|1|1
5127|2-benzyl-3-(methylsulfonodiimidoyl)propanoic acid|CS(=N)(=N)CC(Cc1ccccc1)C(=O)O|16|240.32800000000003|2.23844|85.00000000000001|3|3|0.3636363636363636|5|1|1|16|2|0.7369236397377777|0.385249652594351|3.025581778825829|-0.1168952507452687|1|0|False|1|1
5129|2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol|O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1|29|419.4190000000001|0.6382999999999992|156.66|11|3|0.3529411764705882|6|4|3|29|8|0.2240687672621129|0.3748114130457649|3.635324139532448|-0.1912362237630345|0|0|False|1|1
5137|2-amino-5-[[3-benzylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid|NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NCC(=O)O)C(=O)O|27|397.45300000000015|-0.202499999999999|158.82|6|5|0.4117647058823529|12|1|1|27|4|0.3241182605507631|0.1759856001752197|2.9604547677492388|0.0385189983531333|0|0|False|1|1
5145|2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol|OCc1ccccc1OC1OC(CO)C(O)C(O)C1O|20|286.28|-1.6424000000000003|119.61|7|5|0.5384615384615384|4|2|1|20|10|0.4499934043405802|0.2005014645795972|3.4074757085100496|1.66193108995699|1|0|False|1|1
5152|2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol|OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O|30|415.57400000000007|4.107400000000005|81.95|5|4|0.52|16|2|2|30|2|0.3103203848328889|0.4544451716720842|2.7199808171854016|0.2013950969943266|1|0|False|1|1
5153|4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide|NC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12|22|309.28200000000004|-2.2761|169.74000000000004|9|5|0.4166666666666667|3|3|2|22|8|0.422034168988062|0.1826850784097004|3.708801055498167|0.8069692446813409|0|0|False|1|1
5154|24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene|C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3|25|332.3350000000001|3.428100000000001|40.8|4|0|0.15|0|6|4|25|0|0.3653699108271046|0.429124938274387|2.8985067455321527|1.0589411246554556|1|0|False|1|1
5155|1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O|16|224.216|-0.7090799999999999|84.32|5|2|0.4|2|2|1|16|4|0.6498890462135971|0.406330949617662|3.582011471393738|0.952976324214325|1|0|False|1|1
5160|4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid|COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1|31|429.51300000000026|3.197400000000002|85.3|6|1|0.4166666666666667|13|2|2|31|2|0.4895406851481356|0.5966215061459095|2.756592981418308|-0.1414935561154152|1|0|False|1|1
5161|2-(2-hydroxybenzoyl)oxybenzoic acid|O=C(Oc1ccccc1C(=O)O)c1ccccc1O|19|258.229|2.309600000000001|83.83000000000001|4|2|0.0|3|2|2|19|0|0.6515507183057149|0.659845207749061|1.6986193353967955|-0.0964740881495789|1|0|False|1|1
5162|4-[5-ethyl-2-(4-methoxyphenyl)-1H-imidazol-4-yl]pyridine|CCc1[nH]c(-c2ccc(OC)cc2)nc1-c1ccncc1|21|279.343|3.7097000000000016|50.8|3|1|0.1764705882352941|4|3|3|21|0|0.7917081651443858|0.6349586788599008|2.149153582601148|-0.7569317564559952|1|0|False|1|1
5163|1-methyl-N-pyridin-3-yl-6,7-dihydropyrrolo[2,3-f]indole-5-carboxamide|Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1|22|292.342|3.1679000000000004|50.16|3|1|0.1764705882352941|1|4|3|22|0|0.7486767387403687|0.5236754712247425|2.438191145648295|-1.6820253367151048|1|0|True|1|1
5164|4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine|Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1|25|338.39000000000016|2.6529000000000007|81.64999999999999|6|2|0.2777777777777778|3|4|3|25|0|0.7671598820564707|0.769352572783496|2.556366515417949|-0.8909530669381516|1|0|False|1|1
5166|4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol|COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1|27|368.4120000000002|3.6308000000000016|73.06|6|1|0.35|4|4|3|27|0|0.7612309172508951|0.8287229298720373|2.578451405625003|-0.839920970369911|1|0|False|1|1
5167|5-(diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid|NC(N)=NCCCC(NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O|30|412.49000000000007|1.4581000000000013|140.03|4|4|0.3181818181818182|12|2|2|30|2|0.2363190114476329|0.3776155260466047|2.752246062933569|0.3017924399952878|0|0|False|1|1
5169|4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenol|Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1|25|331.35|4.650400000000003|61.8|3|2|0.0|3|4|4|25|0|0.5742392441280129|0.5963281218189057|2.1270409095170013|-0.8455072298586039|1|0|False|1|1
5171|4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyridine|Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1|22|293.345|4.161200000000003|30.71|3|0|0.2222222222222222|4|4|3|22|0|0.7228155122501306|0.4765226726659564|2.213857491802143|-1.4128833282047455|1|0|False|1|1
5172|4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine|Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1|23|309.34800000000007|3.1384000000000016|69.62|5|1|0.2352941176470588|4|4|3|23|0|0.8035485961792628|0.832586154881866|2.436735577169637|-1.267820502652048|1|0|False|1|1
5174|2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole|Cc1nc(-c2ccccc2)c(-c2ccncc2)o1|18|236.274|3.7120200000000025|38.92|3|0|0.0666666666666666|2|3|3|18|0|0.6804139580069356|0.4169781100150732|2.0273625958032344|-0.7161379066406057|1|0|False|1|1
5175|5-chloro-N-heptylnaphthalene-1-sulfonamide|CCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12|22|339.88800000000003|4.741900000000004|46.17|2|1|0.4117647058823529|8|2|2|22|0|0.7057697396076138|0.489265900167462|1.9251293125217448|-1.231275384250527|1|0|False|1|1
5176|N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide|CCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C)cc2)cc1|40|574.7440000000004|3.5245000000000024|128.28|7|3|0.5172413793103449|14|3|2|40|2|0.1789276785783049|0.4408115465844291|3.036565167439907|-1.153572758860235|0|0|False|1|1
5186|6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide|O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO|24|326.3520000000001|2.5016|86.71000000000001|4|2|0.2777777777777778|6|3|2|24|0|0.3694759433748578|0.7726644038766114|2.1217434374741817|-0.5097345202218082|1|0|False|1|1
5188|1-(4-cyclohexylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol|OC(COc1ccc(C2CCCCC2)cc1)CN1CCN(c2ccccn2)CC1|29|395.54700000000014|3.691200000000003|48.830000000000005|5|1|0.5416666666666666|7|4|2|29|2|0.7748026482633008|0.7929408968145943|2.585488386000513|-1.4138263129149164|1|0|False|1|1
5190|4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-1H-indole-2-carbonitrile|N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1|35|466.58500000000015|4.186480000000003|75.52000000000001|5|2|0.2758620689655172|8|5|4|35|2|0.4073873410463501|0.8403791581501338|2.984041330870747|-0.8383718840532224|1|1|False|1|1
5203|4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine|CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21|20|306.236|5.179600000000004|12.03|1|1|0.2941176470588235|2|3|2|20|4|0.8058613927728191|0.2545863119290363|2.9193484638696745|0.117693278680105|0|0|False|1|1
5204|5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole|c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2|26|354.3580000000002|3.2192000000000016|55.38000000000001|6|0|0.4|2|6|2|26|8|0.8254203175590742|0.5262021795808209|3.774053045763237|0.7466102453397883|1|0|False|1|1
5205|4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene|CN1CCC2=C(C1)c1ccccc1Cc1ccccc12|20|261.368|3.837100000000003|3.24|1|0|0.2631578947368421|0|4|2|20|0|0.6962562406518039|0.2693827681029176|2.3077848957825715|0.0650685462286599|1|0|False|1|1
5208|5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione|CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O|21|288.29900000000004|2.1204000000000005|94.83|5|3|0.25|3|2|1|21|2|0.5847074834650013|0.445569364954699|3.4095340539888905|2.1463185917113905|1|0|True|1|1
5209|3-methyl-1-(3-methylbut-2-enyl)-9H-carbazol-2-ol|CC(C)=CCc1c(O)c(C)cc2c1[nH]c1ccccc12|20|265.35600000000005|4.843820000000004|36.02|1|2|0.2222222222222222|2|3|3|20|0|0.6386931840029685|0.3475041840903465|2.495352883303525|1.4802212753845052|1|0|False|1|1
5210|1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine|CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1|19|279.8550000000001|4.738000000000005|3.24|1|0|0.6470588235294118|5|2|1|19|2|0.7525599819436474|0.2545583094535318|2.949831652452925|0.0306973389571105|1|0|False|1|1
5213|3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one|COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O|35|482.4410000000002|2.3627|155.14|10|5|0.24|4|5|3|35|8|0.3741998878225389|0.2429293479146378|3.991982106469655|1.961322733856146|1|0|False|1|1
5215|4-amino-N-pyrimidin-2-ylbenzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1|17|250.28300000000004|0.8596000000000001|97.97|5|2|0.0|3|2|2|17|0|0.7871395577774678|0.6473865898081408|1.953467543379018|-1.6489677190461|1|0|False|1|1
5216|6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(Cl)nc(NCC)n1|13|201.661|1.3885999999999998|62.73|5|2|0.5714285714285714|4|1|1|13|0|0.7710639211017837|0.4673872417629295|2.3989128269319018|-0.9500338629931074|1|0|False|1|1
5225|[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]carbamic acid|CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(=O)O)cc1|29|420.4430000000001|2.8467|138.86999999999998|6|3|0.2105263157894736|5|2|2|29|0|0.4991322389075946|0.6494459702958376|2.210895099036017|-1.1592891125839937|1|0|False|1|1
5226|1,2,3,4-tetrahydroisoquinoline-7-sulfonamide|NS(=O)(=O)c1ccc2c(c1)CNCC2|14|212.274|-0.0202999999999999|72.19|3|2|0.3333333333333333|1|2|1|14|0|0.6868671846087026|0.3157087108020057|2.248498337171428|-1.1097701544123215|1|0|False|1|1
5228|6-(4-fluorophenyl)-5-pyridin-4-yl-2,3-dihydroimidazo[2,1-b][1,3]thiazole|Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1|21|297.358|3.856900000000002|30.71|4|0|0.125|2|4|3|21|0|0.719438182118752|0.4877606780787713|2.4323676899110787|-1.5242449800396718|1|0|False|1|1
5229|3-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]-1H-imidazol-3-ium|COc1ccc(CCCOC(C[n+]2cc[nH]c2)c2ccc(OC)cc2)cc1|27|367.4690000000001|3.7101000000000015|47.36|3|1|0.3181818181818182|10|3|3|27|2|0.4389137120159871|0.5394828002009755|2.961427669563612|0.5442432018810853|1|0|False|1|1
5241|3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid|CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I|19|597.9600000000002|3.7390000000000025|52.900000000000006|2|1|0.3333333333333333|5|1|1|19|0|0.3198321972778208|0.3815018922377951|3.350184020447593|-0.3069086561947052|0|0|False|1|1
5245|(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid|O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O|17|283.113|-0.3744000000000002|148.18|4|5|0.2857142857142857|4|1|1|17|0|0.4696303686981007|0.21961183170811|2.885585113309089|-0.1935389718950588|1|0|False|1|1
5249|2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid|CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1|33|450.5310000000002|5.736100000000006|82.06|5|1|0.2592592592592592|12|2|2|33|0|0.2523900134616825|0.6475054914201899|2.5957076005820667|0.1995146758885911|0|0|False|1|1
5252|6-fluorospiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione|O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1|17|236.202|0.6429000000000001|67.43|3|2|0.2727272727272727|0|3|1|17|2|0.6495336313909934|0.3134166234354963|3.499692915986966|-0.4927652395610822|1|0|False|1|1
5253|N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide|CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1|18|272.37|1.0895|78.43|4|3|0.5|6|1|1|18|2|0.7241218527557277|0.4593390921085725|2.45313580460358|-0.9018803525817056|1|0|False|1|1
5254|10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione|CC1Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2C(=O)C1C)OC(C)(C)C=C3|30|402.4460000000002|5.243900000000005|65.74|5|0|0.28|1|5|3|30|4|0.5206737410370996|0.6194778797089606|3.765027638174208|2.066512358393194|0|1|False|1|1
5257|5-amino-1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid|CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1|28|392.4060000000002|2.0816|100.59|6|3|0.4736842105263157|3|4|2|28|4|0.6918289177745705|0.642144766975868|3.680860974274504|-0.1132103359706286|1|0|False|1|1
5265|8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one|O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1|29|395.47800000000007|3.217100000000001|52.650000000000006|4|1|0.391304347826087|6|4|2|29|0|0.7634482407563192|0.7788628231327684|2.802196563869156|-0.8367069619036901|1|0|False|1|1
5268|8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one|O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2|28|379.46000000000015|2.2549|54.040000000000006|5|1|0.4090909090909091|3|5|2|28|2|0.8866479533158794|0.7297892071237678|3.411492833860045|-0.3513028697339643|1|0|False|1|1
5270|9-(oxolan-2-yl)purin-6-amine|Nc1ncnc2c1ncn2C1CCCO1|15|205.22099999999995|0.7174999999999998|78.85000000000001|6|1|0.4444444444444444|1|3|2|15|2|0.7415418091420238|0.5011659803359577|2.957435140772226|0.0955594664513|1|0|False|1|1
5275|4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid|COc1ccc(-c2ccc(N)[n+](CCCC(=O)O)n2)cc1|21|288.32699999999994|1.4916999999999996|89.32000000000001|4|2|0.2666666666666666|6|2|2|21|0|0.786075295859123|0.7285735942369114|2.6605719124791065|-0.0044741222175952|1|0|False|1|1
5276|2-cyano-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide|CCOc1cc(C=C(C#N)C(N)=O)cc(CSc2ccccc2)c1O|25|354.43100000000004|3.4754800000000023|96.34|5|2|0.1578947368421052|7|2|2|25|0|0.4507167773964217|0.8159742283717563|2.4495912361766425|-0.5963098872556558|1|0|False|1|1
5278|2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid|O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12|24|391.19600000000014|2.9735000000000014|72.19|4|1|0.1176470588235294|4|3|3|24|0|0.7425368032229295|0.8662529163928385|2.183365295379227|-1.602981876891721|1|0|False|1|1
5280|1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O|16|226.232|-0.4850800000000001|84.32|5|2|0.6|2|2|1|16|4|0.712650564988551|0.4090542321473474|3.275517415449684|0.7899238315053251|1|0|False|1|1
5283|3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaene-10,14-dione|COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C(=O)C1COC(=O)C1C2)OCO3|30|412.3940000000002|2.6361000000000008|89.52000000000001|8|0|0.3636363636363636|3|5|2|30|4|0.711165928266649|0.4748865514306912|3.574138394476728|1.4504000593391837|1|0|False|1|1
5290|3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol|COc1cc2c(cc1O)C1Cc3ccc(O)c(OC)c3CN1CC2|24|327.38000000000017|2.7705|62.16|5|2|0.3684210526315789|2|4|2|24|2|0.8879899065398621|0.6749892970974675|3.053067096628835|1.433274352159225|1|0|False|1|1
5291|4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide|Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1|37|493.6150000000002|4.590320000000004|86.28000000000002|7|2|0.2413793103448276|7|5|4|37|0|0.389416162629646|0.7209447209261335|2.331659765132516|-1.7980283672300212|1|1|False|1|1
5298|5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid|COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O|37|506.47100000000034|2.31792|197.18|11|4|0.16|6|4|3|37|0|0.3810449307527983|0.264529081255539|3.224250175388927|0.995014437323427|0|0|True|1|1
5305|2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide|CC(C)c1cc(C=C(C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O|29|390.527|5.294980000000006|73.12|3|2|0.36|8|2|2|29|0|0.365078404620663|0.6896707693196743|2.4578526138289174|-0.3382039266161482|0|0|False|1|1
5307|3-[4-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid|Cc1c[nH]c(C=C2C(=O)Nc3ccccc32)c1CCC(=O)O|22|296.326|2.8330200000000003|82.19|2|3|0.1764705882352941|4|3|2|22|0|0.7586898988528975|0.4643256963201028|2.643090354705368|0.0448121236521545|1|0|False|1|1
5308|5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one|Cc1cc(C)c(C=C2C(=O)Nc3ccc(Cl)cc32)[nH]1|19|272.735|3.7776400000000026|44.89|1|2|0.1333333333333333|1|3|2|19|0|0.7626543694230666|0.3134457328760695|2.4916617156580454|-0.6074662620887736|1|0|False|1|1
5309|N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide|CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc1cc3c([nH]1)CCCC3)C(=O)N2|26|371.4620000000002|2.6365000000000007|82.27000000000001|3|2|0.3157894736842105|3|4|2|26|0|0.8139519522747874|0.6402676191612624|2.781967318757655|-1.2874496109505311|1|0|False|1|1
5311|N'-hydroxy-N-phenyloctanediamide|O=C(CCCCCCC(=O)Nc1ccccc1)NO|19|264.32500000000005|2.4711|78.43|3|3|0.4285714285714285|8|1|1|19|0|0.3832200999836573|0.3873500906349464|1.6946181742937476|-0.6239172424111525|1|0|False|1|1
5315|4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid|O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1|23|355.39700000000005|1.7471999999999996|125.46|6|3|0.1538461538461538|7|2|2|23|0|0.6945503924506007|0.6360929113785617|2.0212751095122954|-1.92828978118|1|0|False|1|1
5317|3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O|27|414.4610000000002|0.2472000000000002|141.07999999999998|6|3|0.4375|5|3|1|27|8|0.4598043153310999|0.4346821310050742|3.7712863524571247|0.5296048089109854|1|0|False|1|1
5318|1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole|Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1|24|397.75800000000015|6.518000000000003|17.82|3|0|0.1666666666666666|6|3|3|24|2|0.4710605975806781|0.4773226011106588|2.8419713264143933|-1.2909439411456127|0|0|False|1|1
5319|N-(4-aminophenyl)sulfonylbenzamide|Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1|19|276.317|1.3875|89.25999999999999|4|2|0.0|3|2|2|19|0|0.828903233575629|0.6587346946675616|1.6611145458467256|-1.0005140417993523|1|0|False|1|1
5320|N-(4-aminophenyl)sulfonylacetamide|CC(=O)NS(=O)(=O)c1ccc(N)cc1|14|214.246|0.0935999999999998|89.26|4|2|0.125|2|1|1|14|0|0.6828174314400922|0.3926611956588418|1.8742864068979603|-1.06353190738875|1|0|False|1|1
5321|4-amino-N-(6-chloropyridazin-4-yl)benzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2cnnc(Cl)c2)cc1|18|284.728|1.513|97.97|5|2|0.0|3|2|2|18|0|0.8326880167775934|0.6810193059443531|2.325717272145761|-1.7534864649262056|1|0|False|1|1
5322|4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide|CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O|20|294.336|0.6462000000000001|107.08|6|2|0.1666666666666666|4|2|2|20|0|0.8048811367345586|0.6540170745116631|2.3049890821047256|-1.536668893778175|1|0|False|1|1
5323|4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide|COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1|21|310.3350000000001|0.8768|116.43|7|2|0.1666666666666666|5|2|2|21|0|0.7870878791639985|0.5962216328631355|2.2735828777265983|-1.5218210203663098|1|0|False|1|1
5324|2-(4-aminophenyl)sulfonylguanidine|NC(N)=NS(=O)(=O)c1ccc(N)cc1|14|214.25|-0.7690999999999999|124.56|3|3|0.0|2|1|1|14|0|0.3384960472222944|0.2792153008626698|2.2523387977503493|-1.0249511564261211|0|0|False|1|1
5325|4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide|Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1|18|264.31|1.16802|97.97|5|2|0.0909090909090909|3|2|2|18|0|0.8107373568997642|0.6617606676712119|2.038237887530377|-1.7064054580406944|1|0|False|1|1
5326|4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide|COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1|19|280.309|0.8681999999999999|107.2|6|2|0.0909090909090909|4|2|2|19|0|0.8045216732232587|0.6472934125703361|2.10686403786414|-1.3274575797428685|1|0|False|1|1
5327|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide|Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1|19|278.337|1.4764399999999998|97.97|5|2|0.1666666666666666|3|2|2|19|0|0.8285267006028038|0.6761732893436402|2.03800841098014|-1.5627150313015|1|0|False|1|1
5328|4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide|Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1|17|270.339|1.2295199999999995|97.97|6|2|0.1111111111111111|3|2|2|17|0|0.8173307365183631|0.6235984990265089|2.1065251743119155|-2.2010130452927936|1|0|False|1|1
5329|4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide|Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1|17|253.283|1.3660199999999998|98.22|5|2|0.1|3|2|2|17|0|0.804736706639606|0.6562967431425254|2.0519507062268083|-2.12366633929556|1|0|False|1|1
5330|4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide|COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1|19|280.309|0.8681999999999999|107.2|6|2|0.0909090909090909|4|2|2|19|0|0.8045216732232587|0.647293412570336|2.133945024801731|-1.8044814875666573|1|0|False|1|1
5332|4-amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide|COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1|19|280.309|0.8682000000000001|107.2|6|2|0.0909090909090909|4|2|2|19|0|0.8045216732232588|0.647293412570336|2.1556860988220503|-1.6260119469237633|1|0|False|1|1
5334|N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1|23|335.34100000000007|2.354|118.41|5|2|0.0714285714285714|5|2|2|23|0|0.6420030076597153|0.752416586617462|1.7664364762705365|-1.832149933244252|1|0|False|1|1
5335|4-amino-N-(2-phenylpyrazol-3-yl)benzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1|22|314.37000000000006|2.2553|90.00999999999999|5|2|0.0|4|3|3|22|0|0.7227517735358318|0.8355459516195348|2.078395884659283|-1.8945427750621229|1|0|False|1|1
5336|4-amino-N-pyridin-2-ylbenzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1|17|249.29500000000004|1.4646|85.08|4|2|0.0|3|2|2|17|0|0.8064259489968827|0.6437382244894378|1.8296223510713248|-1.6342024047309822|1|0|False|1|1
5337|(4-aminophenyl)sulfonyl-quinoxalin-2-ylazanide|Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1|21|299.33500000000004|2.6061000000000005|100.04|5|1|0.0|3|3|3|21|0|0.7491281957769926|0.7605706579836815|3.018779774278324|-0.8158936151974142|1|0|False|1|1
5338|4-amino-N-quinoxalin-2-ylbenzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1|21|300.3430000000001|2.0128|97.97|5|2|0.0|3|3|3|21|0|0.7209917367838851|0.7683746306549363|2.002105158893708|-1.4981179611181288|1|0|False|1|1
5339|2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid|O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O|28|398.4000000000001|3.701600000000001|141.31|7|3|0.0|6|3|3|28|0|0.5405882217196541|0.6300902233021134|2.426077846512712|-1.0703348063511715|1|0|True|1|1
5340|4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2nccs2)cc1|16|255.32400000000004|1.5261|85.08|5|2|0.0|3|2|2|16|0|0.8143349412643328|0.672401019442497|2.031708475348333|-2.0941741915588565|1|0|False|1|1
5342|4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione|O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1|29|404.4910000000001|3.795500000000003|57.690000000000005|3|0|0.1304347826086956|6|4|3|29|2|0.5874798137867985|0.6363055012048545|3.044064146286738|-0.1304453114208827|1|0|True|1|1
5343|4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide|Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1|19|278.33700000000005|1.47644|97.97|5|2|0.1666666666666666|3|2|2|19|0|0.8285267006028038|0.6761732893436402|2.101224091453512|-1.8011950109987636|1|0|False|1|1
5344|4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide|Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C|18|267.31|1.67444|98.22|5|2|0.1818181818181818|3|2|2|18|0|0.8241959038664723|0.6703114630682293|2.187682929916562|-1.82017211787275|1|0|False|1|1
5351|[4-[4-(sulfinomethylamino)phenyl]sulfonylanilino]methanesulfinic acid|O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1|25|404.4910000000001|1.7015999999999998|132.79999999999998|6|4|0.1428571428571428|8|2|2|25|4|0.4887779283307861|0.4871009616908354|3.5541281574272787|-0.7435312783873199|1|0|False|1|1
5352|2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid|CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1|25|356.41800000000006|4.365500000000003|54.37|2|1|0.15|4|3|2|25|2|0.885185467376535|0.5187141992154205|3.084133571310048|-0.5110698229926719|1|0|False|1|1
5353|2-(2-methoxy-4-methylsulfinylphenyl)-1H-imidazo[4,5-b]pyridine|COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1|20|287.344|2.3709|67.87|4|1|0.1428571428571428|3|3|3|20|2|0.8027317798737514|0.7370946067332229|3.000467449306748|-0.8005345085455348|1|0|False|1|1
5354|2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol|CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1|23|337.5730000000001|5.559100000000006|32.26|3|2|0.7|12|1|1|23|4|0.3867470880654946|0.2998404404583862|2.961737471816443|-0.4486978996887739|0|0|False|1|1
5355|N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide|CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC|23|341.4330000000001|0.5567000000000012|101.73|5|2|0.5333333333333333|6|2|1|23|2|0.7869434425499668|0.5420787032199919|2.5667065801569287|-1.617493633643004|1|0|False|1|1
5356|4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide|NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1|18|290.366|0.2639999999999998|97.54|4|1|0.4|2|2|1|18|0|0.8446185744476143|0.4166188165024758|2.260847137137912|-2.279766908580923|1|0|False|1|1
5357|N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide|CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC|24|354.4720000000001|1.7029|75.71000000000001|5|1|0.5882352941176471|7|2|1|24|2|0.8065654652913978|0.5705367694650602|2.6338037070772096|-1.6982365467757328|1|0|False|1|1
5358|1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide|CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1|20|295.408|1.3211999999999997|65.2|3|2|0.4285714285714285|6|2|2|20|0|0.8445712183265351|0.6286496635440686|2.3786481030837443|-1.10014456234817|1|0|False|1|1
5359|2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid|CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1|18|260.314|3.167200000000001|54.37|3|1|0.1428571428571428|4|2|2|18|2|0.8589607719574609|0.5732532124636033|2.382505881526658|-0.8098040286577387|1|0|False|1|1
5362|4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid|CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O|32|438.4800000000001|3.5660000000000025|104.22|5|1|0.3333333333333333|10|3|2|32|0|0.4492545874097453|0.6456943224452448|2.787174050088243|0.2139895871967312|1|0|True|1|1
5374|6-prop-2-enyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine|C=CCN1CCc2nc(N)sc2CC1|14|209.318|1.3119|42.150000000000006|4|1|0.5|2|2|1|14|0|0.7467913992328089|0.3591194347570525|2.656312124153676|-1.8836352967803287|1|0|False|1|1
5375|N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide|CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O|29|405.41500000000025|-2.1463999999999963|170.58999999999995|6|4|0.5294117647058824|6|3|1|29|6|0.4203391495694119|0.2970629354087375|3.727562217206097|-0.4550422638991448|0|0|False|1|1
5376|2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine|CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1|28|371.524|5.9961000000000055|12.47|2|0|0.2307692307692307|8|3|3|28|0|0.4505726789966775|0.3424246784536606|2.020166519021636|-0.4042914387379249|0|0|False|1|1
5377|3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol|CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1|29|387.523|5.701700000000006|32.7|3|1|0.2307692307692307|8|3|3|29|0|0.5032041717093814|0.6285598667047863|2.199105700019836|-0.2279870208486172|0|0|False|1|1
5379|1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid|COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12|27|375.40000000000015|1.9804|83.80000000000001|6|2|0.4736842105263157|4|4|2|27|2|0.8502925222174252|0.7549792441395774|3.145831319659667|-0.2245036864497519|1|0|False|1|1
5382|3,5-dichloro-2-[4-(3,5-dichloropyridin-2-yl)oxyphenoxy]pyridine|Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1|24|402.0640000000001|6.674800000000002|44.24|4|0|0.0|4|3|3|24|0|0.4888321000837205|0.6648067263340744|2.238391175030742|-0.9280865465424208|0|0|False|1|1
5383|1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea|CNC(=O)N(C)c1nnc(C(C)(C)C)s1|15|228.321|1.6111999999999995|58.120000000000005|4|1|0.6666666666666666|1|1|1|15|0|0.7941334900553736|0.3707280506999073|2.842034893951846|-1.6662313211490531|1|0|False|1|1
5386|5-fluoro-1-(oxolan-2-yl)pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CCCO2)cc1F|14|200.169|-0.0153000000000003|64.09|4|1|0.5|1|2|1|14|2|0.6927125296086032|0.3535172217146212|2.9469611714043964|-0.4032937319470785|1|0|False|1|1
5387|1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one|Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O|26|370.478|2.53432|55.89000000000001|5|1|0.3684210526315789|2|4|2|26|0|0.8826849404785437|0.678018264304035|2.667161506095677|-1.2030740998688736|1|0|False|1|1
5389|N-[9,10-dioxo-6-(3-piperidin-1-ylpropanoylamino)anthracen-2-yl]-3-piperidin-1-ylpropanamide|O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O|38|516.6420000000005|4.091000000000003|98.82|6|2|0.4666666666666667|8|5|2|38|0|0.4680110370830971|0.7875188809456826|2.3858442433823903|-0.697103292748582|0|1|True|1|1
5390|3-piperidin-1-yl-N-[6-(3-piperidin-1-ylpropanoylamino)acridin-3-yl]propanamide|O=C(CCN1CCCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCC4)cc3nc2c1|36|487.6480000000004|5.017000000000004|77.57000000000001|5|2|0.4827586206896552|8|5|3|36|0|0.4365867873042989|0.9513278002387636|2.336450578258658|-1.025572959768128|0|1|False|1|1
5391|7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21|21|300.74500000000006|2.4722|52.900000000000006|3|1|0.125|1|3|2|21|2|0.879421465403288|0.4835650594774724|2.707291411038621|-0.3956572712327333|1|0|False|1|1
5393|2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid|CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O|32|476.6200000000003|2.9719000000000007|95.94|7|2|0.4347826086956521|10|3|2|32|6|0.5091213011621881|0.5562679468219888|3.682738636559252|-0.5373364691859998|1|0|False|1|1
5401|[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone|COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC|28|387.44000000000017|1.0567999999999995|103.04|8|1|0.5263157894736842|4|4|2|28|2|0.8306226664509899|0.558678475327253|2.8316056155820224|-0.887952870185611|1|0|False|1|1
5402|N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine|CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12|22|291.438|4.877300000000004|3.24|1|0|0.3333333333333333|4|2|2|22|0|0.7258618266744273|0.3553907801656509|2.536441471330676|-0.0349701763744362|1|0|False|1|1
5403|5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol|CC(C)(C)NCC(O)c1cc(O)cc(O)c1|16|225.288|1.5192999999999997|72.72|4|4|0.5|3|1|1|16|2|0.6290731330689312|0.314043573508396|2.833549348465493|0.5216295180857563|1|0|False|1|1
5404|1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine|CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1|36|532.472|4.462700000000003|64.88000000000001|8|0|0.4615384615384615|8|5|3|36|4|0.4245793739951387|0.5629309932770518|3.4942233733946697|-0.8459724431858723|0|1|True|1|1
5405|1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol|CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1|35|471.6850000000001|6.445800000000008|43.7|3|2|0.4375|8|4|3|35|2|0.396948940512948|0.7108889202832317|2.855510979862533|-0.4580594886707398|0|0|False|1|1
5417|2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline|COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2|26|355.4340000000002|3.376500000000002|40.16|5|0|0.4285714285714285|4|4|2|26|2|0.8408830140266502|0.592560694626913|2.8198344314848907|0.8658713787440921|1|0|False|1|1
5418|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline|COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC|25|343.42300000000006|3.150500000000002|48.95|5|1|0.4|6|3|2|25|2|0.8730780264180292|0.7588758793595222|2.5941575573668576|0.7371046690806561|1|0|False|1|1
5419|2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole|c1ccc2c(c1)CCCC2C1=NCCN1|15|200.285|2.1082|24.39|2|1|0.4615384615384615|1|3|1|15|2|0.7373798417697964|0.2067597725968201|2.9791654204925067|-0.0304397270676132|1|0|False|1|1
5421|[9-(4-amino-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium|CN(C)c1ccc2c(-c3ccc(N)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|30|402.4740000000001|3.5828000000000024|82.71000000000001|4|2|0.1666666666666666|3|4|2|30|0|0.310922897483606|0.7660858708901176|2.810317220875355|-0.0633007719699033|1|0|False|1|1
5426|2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione|O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1|19|258.23299999999995|0.0877999999999999|83.55000000000001|4|1|0.2307692307692307|1|3|1|19|2|0.7233587999857974|0.3804293770077394|2.597498313427911|-0.237288622234179|1|0|False|1|1
5430|4-(1H-benzimidazol-2-yl)-1,3-thiazole|c1ccc2[nH]c(-c3cscn3)nc2c1|14|201.254|2.6864|41.57|3|1|0.0|1|3|3|14|0|0.6572828314318541|0.4514462750577044|2.3032684977800493|-1.7255322909306643|1|0|False|1|1
5433|2,2-dichloro-N-[1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide|CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1|21|356.227|0.4043|103.70000000000002|5|3|0.4166666666666667|6|1|1|21|4|0.6406363565705827|0.4935614764890599|3.110763399694359|-0.1545736593989428|1|0|False|1|1
5440|2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine|CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2|27|399.6290000000001|5.0388000000000055|9.72|5|0|0.4545454545454545|6|4|2|27|0|0.6278219543332592|0.4581316199032945|2.432617295820494|-1.610672271379145|0|0|False|1|1
5452|10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine|CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2|25|370.587|5.885600000000005|6.48|4|0|0.4285714285714285|4|4|2|25|2|0.6192081845073194|0.3322441027724104|2.9429509351255057|-1.0273191910674202|0|0|False|1|1
5454|N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide|CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1|30|443.63800000000026|3.4707000000000026|43.86000000000001|5|0|0.391304347826087|5|4|2|30|0|0.6041780809786208|0.6595736089169385|2.6125408200685083|-1.3084787780968934|1|0|True|1|1
5456|hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium|CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1|37|511.8190000000002|8.049500000000009|38.25|4|0|0.6875|22|2|2|37|0|0.1183570504805622|0.4476603842982329|2.7137029115499622|-0.3041077603903486|0|0|False|1|1
5457|N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine|COc1ccc(CN(CCN(C)C)c2ncccn2)cc1|21|286.379|2.0534|41.49|5|0|0.375|7|2|2|21|0|0.779023670000752|0.5671804735056718|2.1408136204321693|-1.0306460846620904|1|0|False|1|1
5458|20-[2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-20-ol|CNCC(O)c1ccc(O)c(C2(O)c3ccccc3-[n+]3ccc4c([nH]c5ccccc54)c32)c1|33|438.5070000000002|3.1538000000000013|92.39|4|5|0.1481481481481481|4|6|5|33|4|0.2788715999300687|0.3448288603041505|3.8872944426212968|1.0262342535556093|1|0|False|1|1
5466|1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid|Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C|25|375.5590000000001|5.044840000000004|40.540000000000006|4|1|0.45|6|3|2|25|2|0.7683688060325685|0.7208296325120257|3.1490899517330533|-0.623609898226576|0|0|False|1|1
5467|N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide|CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC|22|328.4340000000001|1.1702999999999997|75.71000000000001|5|1|0.5333333333333333|8|1|1|22|0|0.7751498496172248|0.5323722136199224|1.989699628373197|-1.850783194117296|1|0|False|1|1
5468|2-(5-benzoylthiophen-2-yl)propanoic acid|CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1|18|260.314|3.167200000000001|54.37|3|1|0.1428571428571428|4|2|2|18|2|0.8589607719574609|0.5732532124636033|2.558997266142044|-0.3668695075336833|1|0|False|1|1
5469|5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one|O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1|23|355.8470000000002|0.8529000000000002|65.78|6|1|0.4666666666666667|4|3|2|23|0|0.882820642707305|0.7114650525257405|2.3045516072933605|-2.113570357926913|1|0|False|1|1
5471|6-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O|25|384.4350000000001|0.5479999999999997|124.01|6|3|0.4666666666666667|5|3|1|25|8|0.5000831278778665|0.448866407661413|3.9279814603204297|0.128623526992064|1|0|False|1|1
5472|5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine|Clc1ccccc1CN1CCc2sccc2C1|17|263.793|3.959800000000002|3.24|2|0|0.2857142857142857|2|3|2|17|0|0.7928094140981294|0.3624991647935694|1.996883197225172|-2.471695821425853|1|0|False|1|1
5473|3-(4-methylmorpholin-4-ium-4-yl)-1-phenyl-1-thiophen-2-ylpropan-1-ol|C[N+]1(CCC(O)(c2ccccc2)c2cccs2)CCOCC1|22|318.4620000000002|2.850900000000001|29.46|3|1|0.4444444444444444|5|3|2|22|2|0.8591715269975112|0.5351525095071167|3.3954735434907306|-0.5423674933573136|1|0|False|1|1
5474|4-[3-(tert-butylamino)-2-hydroxypropoxy]-2-methylisoquinolin-1-one|Cn1cc(OCC(O)CNC(C)(C)C)c2ccccc2c1=O|22|304.39000000000004|1.6662999999999997|63.49|5|2|0.4705882352941176|5|2|2|22|2|0.8817726753616414|0.7600129090313718|2.7812495050291925|-0.6076102631649075|1|0|False|1|1
5475|2,7-bis[2-(diethylamino)ethoxy]fluoren-9-one|CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2|30|410.5580000000003|4.339200000000004|42.01|5|0|0.48|12|3|2|30|0|0.444320976258922|0.4792494189720087|2.3597686933716755|-0.4332379652546598|1|0|False|1|1
5476|3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium|COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1|21|320.50300000000016|4.106600000000004|9.23|3|0|0.4117647058823529|3|3|2|21|2|0.7735445811354132|0.3206768180718669|3.824293614428451|-0.1706643083104761|1|0|False|1|1
5478|1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol|CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1|21|316.4270000000002|0.5024999999999997|79.74|8|2|0.8461538461538461|6|2|1|21|2|0.7909853075121279|0.395699331705147|3.1914820238156736|-1.4736413397206036|1|0|False|1|1
5479|1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole|CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C|16|247.276|0.5344200000000001|95.1|6|0|0.625|5|1|1|16|0|0.5584635043283493|0.3811247011266746|2.771233090732947|-2.048301400855362|1|0|False|1|1
5482|1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole|Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1|23|387.7190000000001|5.8629000000000016|27.05|4|0|0.1875|6|3|3|23|2|0.5291897722454129|0.6055087534091248|3.233505780956129|-1.1788446158667438|0|0|False|1|1
5484|3-(dithiophen-2-ylmethylidene)-1-methylpiperidine|CN1CCCC(=C(c2cccs2)c2cccs2)C1|18|275.44200000000006|4.337100000000004|3.24|3|0|0.3333333333333333|2|3|2|18|0|0.7879348774194238|0.4504742314526896|2.7014926393446004|-0.7163946133846221|1|0|False|1|1
5485|7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium|C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2|22|330.5420000000001|5.404400000000005|0.0|2|0|0.4736842105263157|2|4|2|22|4|0.6463690817459928|0.3894034578557884|3.918173851887355|-0.0344900955449635|0|0|False|1|1
5486|2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid|CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O|30|440.6060000000003|2.9505|104.73|5|3|0.6818181818181818|14|2|1|30|2|0.3843022048921749|0.4028606445168592|2.8267285968702183|-0.3861420874187433|1|0|False|1|1
5487|5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine|Clc1ccc2nsnc2c1NC1=NCCN1|16|253.718|1.715799999999999|62.2|6|2|0.2222222222222222|1|3|2|16|0|0.8124044266873097|0.5354587070565628|2.9577098501437504|-1.707566408393694|1|0|False|1|1
5488|N-(1H-indol-3-ylmethylideneamino)pyridine-4-carboxamide|O=C(NN=Cc1c[nH]c2ccccc12)c1ccncc1|20|264.288|2.3268000000000004|70.14|3|2|0.0|3|3|3|20|0|0.5627220062161971|0.6285834545527604|2.1608959779207737|-1.5010757530880998|1|0|False|1|1
5491|1-[2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene|COc1cc(C=Cc2ccc(OC)cc2OC)cc(OC)c1|22|300.35400000000004|3.891400000000002|36.92|4|0|0.2222222222222222|6|2|2|22|0|0.7584015928020985|0.5483248743198698|1.9512025135143|0.0410484007486863|1|0|False|1|1
5492|trimethyl-[3-(2,2,2-trifluoroacetyl)phenyl]azanium|C[N+](C)(C)c1cccc(C(=O)C(F)(F)F)c1|16|232.225|2.628300000000001|17.07|1|0|0.3636363636363636|2|1|1|16|0|0.5655665406275722|0.1495542323474183|2.734724835573473|-0.2003579694532375|1|0|False|1|1
5495|1-(ethoxymethyl)-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione|CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O|22|320.4140000000001|2.8052|64.09|5|1|0.375|6|2|2|22|0|0.8313655455606926|0.7823202044187303|2.574447442937071|-0.8204945123554772|1|0|False|1|1
5498|1,2,2-trimethyl-3-[1-(4-methylphenyl)ethoxycarbonyl]cyclopentane-1-carboxylic acid|Cc1ccc(C(C)OC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1|23|318.413|4.126320000000002|63.60000000000001|3|1|0.5789473684210527|4|2|1|23|6|0.8479699213272599|0.4468053899557118|3.409628638646095|0.2602402535502522|1|0|False|1|1
5499|3-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propanoic acid|Cc1c(C)c2c(c(C)c1OCCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2|36|502.7800000000005|8.988160000000002|55.760000000000005|3|1|0.78125|16|2|1|36|6|0.2449356083974693|0.3493464962907734|3.876735464802804|1.1092223102207086|0|0|False|1|1
5502|1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine|CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21|28|382.4600000000002|4.441500000000004|61.640000000000015|6|0|0.3636363636363636|6|3|2|28|2|0.7408898084471939|0.6501070351775544|3.0397952309666376|-0.0435618029882714|1|0|False|1|1
5503|1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea|Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1|21|311.4070000000001|1.7739199999999995|78.50999999999999|4|2|0.5|3|2|1|21|0|0.8915880432277353|0.4920956139260348|2.1284125904452065|-1.2589977379092336|1|0|False|1|1
5505|1-butyl-3-(4-methylphenyl)sulfonylurea|CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1|18|270.354|1.78302|75.27000000000001|3|2|0.4166666666666667|5|1|1|18|0|0.8008194430489943|0.4380919644699059|1.7859212344691515|-1.381162467383267|1|0|False|1|1
5507|2-(4-chloro-3-methylanilino)benzoic acid|Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl|18|261.708|4.090220000000002|49.33|2|2|0.0714285714285714|3|2|2|18|0|0.8748545232166111|0.4413375797998741|1.6655492721457603|-1.3958757399712554|1|0|False|1|1
5508|2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate|Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1|19|256.28099999999995|0.8569199999999996|62.13|4|0|0.2|4|2|2|19|0|0.7620379778402954|0.5510321941591866|2.6128341506251083|-0.8067894748743576|1|0|False|1|1
5509|2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid|Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1|19|257.289|2.1916200000000003|59.3|3|1|0.2|4|2|2|19|0|0.8540302270880286|0.5761426170262904|2.1264773458913826|-0.5976085091057263|1|0|False|1|1
5511|2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one|Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1|18|245.366|3.2997200000000024|20.31|2|0|0.5625|4|2|1|18|2|0.7585775275817872|0.2158910652755621|2.279284107771001|-0.7360995902890222|1|0|False|1|1
5512|2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol|Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1|24|325.496|5.341420000000006|23.47|2|1|0.4545454545454545|7|2|2|24|2|0.7423399651919789|0.4228990795754969|2.647817693091195|-0.3579984258306584|0|0|False|1|1
5515|8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione|CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1|31|421.4530000000002|1.8468|104.89|8|2|0.3478260869565217|3|5|3|31|2|0.4865420212105028|0.6105356827248372|3.481037185970772|0.9011441949393996|1|0|True|1|1
5516|2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine|CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1|29|405.969|6.215000000000006|12.47|2|0|0.2307692307692307|9|3|3|29|0|0.3094533539966838|0.3118124200223984|2.156218767675073|-0.4367695153718551|0|0|False|1|1
5517|7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid|NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1|29|404.34800000000007|2.0386|101.45|6|2|0.2105263157894736|3|4|3|29|2|0.6929194450857568|0.7842300297276186|3.071102223209815|-1.0478894391474036|1|0|False|1|1
5519|N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine|c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1|32|424.5520000000001|3.971200000000003|58.040000000000006|6|0|0.2307692307692307|11|4|4|32|0|0.3631139242170539|0.4777137075691364|2.1991297389364988|-0.8326481623837844|1|0|False|1|1
5523|2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol|COc1cccc(C2(O)CCCCC2CN(C)C)c1|19|263.3809999999999|2.6346000000000007|32.7|3|1|0.625|4|2|1|19|4|0.9061758690933456|0.3567681857482446|3.022510884021699|0.4311914376827949|1|0|False|1|1
5524|N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine|c1cc2c(c(NC3=NCCN3)c1)CCCC2|16|215.29999999999995|1.9365|36.42|3|2|0.4615384615384615|1|3|1|16|0|0.7507698968414767|0.285961848932722|2.485800398425257|-0.5936748771622|1|0|False|1|1
5525|1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21|31|430.5450000000004|2.7733000000000008|95.94|5|2|0.625|9|3|1|31|10|0.5851031637925748|0.5222974388981505|3.611827716069936|0.1032257969727323|1|0|False|1|1
5527|2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid|COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC|24|327.33600000000007|3.0539000000000014|84.86|4|2|0.1111111111111111|6|2|2|24|0|0.7966277714413199|0.7788512979867355|1.819254847618032|-0.3918792456669291|1|0|False|1|1
5529|2-(hydroxymethyl)-5-[6-[(4-hydroxy-3-methylbut-2-enyl)amino]purin-9-yl]oxolane-3,4-diol|CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)CO|25|351.36300000000006|-1.2117|145.78|10|5|0.5333333333333333|6|3|2|25|8|0.4044911555168162|0.2032743004064702|3.955930143279263|1.339358707119148|1|0|False|1|1
5531|N,N-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine|CCN(CC)c1cc(C)nc2ncnn12|15|205.265|1.2789199999999998|46.32000000000001|5|0|0.5|3|2|2|15|0|0.7568943959819242|0.4856630628939125|2.704788063858862|-2.2686243645950603|1|0|False|1|1
5533|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one|O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12|26|371.8720000000001|2.3617|45.78|6|0|0.3684210526315789|5|4|3|26|0|0.6904010628546758|0.6491164457479102|2.241610258694431|-2.5014378876070387|1|0|False|1|1
5536|4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid|CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC|22|310.34600000000006|2.930200000000001|82.06|5|1|0.5|10|1|1|22|0|0.6690837095020231|0.4252494715544759|2.0209687418021414|-0.2304568700145499|1|0|False|1|1
5537|9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one|COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(C)c(=O)n1CC2|30|405.4980000000002|3.584760000000002|57.75|6|0|0.3333333333333333|3|4|3|30|0|0.6692214207358047|0.6575326394416804|2.865641780652928|-0.1650168583828033|1|0|False|1|1
5546|6-phenylpteridine-2,4,7-triamine|Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1|19|253.26900000000003|0.8334000000000001|129.62|7|3|0.0|1|3|3|19|0|0.5851791059173755|0.430530753803332|2.356423302498877|-0.4319633156460736|0|0|False|1|1
5556|8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine|Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2|23|343.21700000000004|4.233520000000002|43.07|4|0|0.1176470588235294|1|4|3|23|0|0.6634881818264521|0.5185170857033775|2.43275375898782|-0.8709739004555608|1|0|False|1|1
5557|5-[1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol|CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O|35|478.58500000000015|4.496300000000005|66.38000000000001|6|1|0.3793103448275862|13|4|3|35|10|0.39037907734804|0.6657835928100604|3.5994261002884134|0.5443687820445464|1|1|False|1|1
5562|7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide|CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1|22|302.374|2.579300000000001|69.64|4|2|0.2941176470588235|6|1|1|22|2|0.2785117028779665|0.5350783471791964|3.126465802291252|0.5784857734943682|1|0|False|1|1
5564|5-chloro-2-(2,4-dichlorophenoxy)phenol|Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl|17|289.545|5.144700000000002|29.46|2|1|0.0|2|2|2|17|0|0.8286850628089901|0.3648503629391637|1.8058191186654329|-0.3337465257337528|0|0|False|1|1
5566|10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine|CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1|28|407.50500000000017|4.945600000000005|9.72|4|0|0.4285714285714285|4|4|2|28|0|0.7094782580960447|0.4299303054922175|2.3515992754318944|-1.5136788416957472|1|0|False|1|1
5567|1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one|O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1|29|409.4230000000002|4.791000000000004|40.540000000000006|3|1|0.4090909090909091|6|3|2|29|0|0.5509263977096905|0.636227547237844|2.302111075367378|-1.0223289772967346|1|0|False|1|1
5568|N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine|CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21|24|352.42500000000007|5.259800000000004|6.48|3|0|0.3333333333333333|4|3|2|24|0|0.7410247450790446|0.2820648080146454|2.2872610473884105|-1.5168437914902049|0|0|False|1|1
5569|2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline|CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|23|335.28200000000004|4.148200000000004|89.52|5|0|0.5384615384615384|7|1|1|23|0|0.5514127435955851|0.4757001459708869|2.5738120806661406|-1.1924520102379914|1|0|False|1|1
5572|1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol|OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1|22|301.47400000000016|4.330500000000004|23.47|2|1|0.7|5|3|1|22|2|0.8747104302685795|0.2902678193493616|2.618345244674164|-0.4290068160066637|1|0|False|1|1
5574|N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine|CC(CN(C)C)CN1c2ccccc2Sc2ccccc21|21|298.45500000000004|4.487000000000004|6.48|3|0|0.3333333333333333|4|3|2|21|2|0.8210774052142695|0.2672045222580101|2.703994383659221|-0.9305968140152094|1|0|True|1|1
5577|N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC|28|388.46400000000017|2.5828000000000007|69.26|6|1|0.3809523809523809|10|2|2|28|0|0.6747430301104641|0.5998478785109831|1.939724704425976|-0.8966272423852466|1|0|False|1|1
5578|5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|21|290.32300000000004|1.2575999999999998|105.51|7|2|0.2857142857142857|5|2|2|21|0|0.8533555071280713|0.603270880701453|2.211310994437476|0.0724671855867476|1|0|False|1|1
5581|1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol|COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC|25|345.3950000000001|2.5531000000000006|80.18|6|3|0.3684210526315789|5|3|2|25|2|0.7229077467180421|0.6890398021613862|2.894009252150946|1.181762743092336|1|0|True|1|1
5582|5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-3-ium-2,4-diamine|COc1cc(NCc2ccc3nc(N)[nH+]c(N)c3c2C)cc(OC)c1OC|27|370.43300000000016|2.1596199999999994|118.79|7|3|0.2631578947368421|6|3|3|27|0|0.6081524873994189|0.6459798149708637|3.1190502695303293|-0.4222740440122333|0|0|True|1|1
5583|5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine|COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC|27|369.4250000000001|2.740520000000001|117.54|8|3|0.2631578947368421|6|3|3|27|0|0.6069831028443925|0.5708888735008257|2.431581346453406|-0.5654259096659592|1|0|True|1|1
5584|3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine|CC(CN(C)C)CN1c2ccccc2CCc2ccccc21|22|294.442|4.121000000000003|6.48|2|0|0.4|4|3|2|22|2|0.8366473557753504|0.2169796222108895|2.6049187357984245|-0.5987146606419272|1|0|False|1|1
5585|2,5,9-trimethylfuro[3,2-g]chromen-7-one|Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1|17|228.247|3.4644600000000025|43.35|3|0|0.2142857142857142|0|3|3|17|0|0.5532100636122295|0.3792308107085604|2.5161739468160054|0.2797581540105587|1|0|False|1|1
5587|N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine|CN(C)CCN(Cc1ccccc1)c1ccccn1|19|255.36500000000004|2.649800000000001|19.37|3|0|0.3125|6|2|2|19|0|0.7908033413514378|0.3845004994741313|1.946921391076966|-1.227949788801784|1|0|False|1|1
5588|2-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine|Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1|21|278.399|3.917520000000003|16.130000000000003|2|0|0.3157894736842105|4|3|2|21|0|0.8424584892829|0.3016784050105304|2.134166201077329|-0.8162655869744762|1|0|False|1|1
5590|2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol|CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1|18|250.382|3.7715000000000014|29.46|2|1|0.625|5|1|1|18|0|0.8616240053298361|0.2889453103352568|2.045901964453453|-0.6012516894848275|1|0|False|1|1
5591|5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione|Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2|31|441.54900000000015|4.374260000000002|84.86|6|2|0.4166666666666667|5|4|2|31|4|0.7166041254699328|0.8194969962556155|3.586458714609586|1.0416020934455774|1|1|False|1|1
5592|2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetic acid|Cc1c(C)c2c(c(C)c1O)CCC(C)(CC(=O)O)O2|19|264.321|2.8758600000000003|66.76|3|2|0.5333333333333333|2|2|1|19|2|0.8615700728875771|0.3752954495206907|3.15331939905926|1.8818150648203893|1|0|False|1|1
5593|N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide|CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1|21|284.359|2.2062|53.43000000000001|3|1|0.2941176470588235|6|2|2|21|2|0.8845260918021192|0.599967892568797|2.5277836144284507|-0.8698373707002472|1|0|False|1|1
5597|3,4,5-trimethoxy-N-piperidin-3-ylbenzamide|COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC|21|294.351|1.1941999999999997|68.82000000000001|5|2|0.5333333333333333|5|2|1|21|2|0.8536686564243655|0.5326053487006221|2.468522701781776|-0.3837246932346763|1|0|False|1|1
5598|3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione|CC(C)=CCc1[nH]c2ccccc2c1CC1NC(=O)C2CCCN2C1=O|26|351.45000000000016|2.708500000000001|65.2|2|2|0.4285714285714285|4|4|2|26|4|0.8320392157958828|0.5365524329946849|3.5208811643977462|1.2829806774906345|1|0|True|1|1
5599|2-imino-3-(1H-indol-3-yl)propanoic acid|N=C(Cc1c[nH]c2ccccc12)C(=O)O|15|202.213|1.81477|76.94|2|3|0.0909090909090909|3|2|2|15|0|0.6636439145665792|0.3941773351135749|2.371583668254466|0.0967429636491246|1|0|False|1|1
5601|4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione|O=C(CC(=O)C(F)(F)F)c1cccs1|14|222.187|2.4523|34.14|3|0|0.25|3|1|1|14|0|0.5811093720663849|0.2739531121694377|2.416861043072595|-1.4080594186605713|1|0|False|1|1
5602|4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid|CC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C|26|348.4860000000002|6.294300000000006|37.3|1|1|0.375|3|3|2|26|0|0.6613983123356469|0.3690274845330924|2.4344730430931296|0.3746782022982192|0|0|False|1|1
5604|2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O|19|266.25699999999995|-1.3750000000000009|126.65|8|4|0.4545454545454545|2|3|2|19|8|0.5275658981283201|0.2793960532890429|3.649636728918657|1.0957341600283057|1|0|False|1|1
5606|2-(tert-butylamino)-1-(2-chlorophenyl)ethanol|CC(C)(C)NCC(O)c1ccccc1Cl|15|227.735|2.7615000000000007|32.26|2|2|0.5|3|1|1|15|2|0.8325282375400224|0.268575674925409|2.4384731128001977|-0.6576282808946201|1|0|False|1|1
5611|2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid|CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I|22|641.0250000000002|4.892300000000003|66.4|2|2|0.4666666666666667|7|1|1|22|2|0.4174779891048217|0.3889217422038174|3.3342601151087683|-0.1072019089379|0|0|False|1|1
5612|2-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile|N#CC(=Cc1cc(O)c(O)c(O)c1)C(N)=C(C#N)C#N|20|268.232|0.9703399999999996|158.07999999999998|7|4|0.0|2|1|1|20|0|0.3529740225626064|0.2175835148324159|3.131246129208564|0.60341488120827|1|0|True|1|1
5614|2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile|CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O|21|282.387|4.417760000000005|67.81|3|1|0.4444444444444444|1|1|1|21|0|0.7752256569126752|0.3547299204978847|2.760833364021913|-0.3351641675258857|1|0|True|1|1
5615|N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine|CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1|25|339.48300000000006|3.9696000000000033|28.6|4|0|0.4761904761904761|6|3|2|25|0|0.7960973871712934|0.536221315542712|2.1793300823304893|-1.489676526840044|1|0|False|1|1
5619|2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide|CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1|24|369.3360000000003|4.401300000000004|23.550000000000004|2|0|0.631578947368421|4|3|1|24|4|0.7854230993248239|0.2537468028325558|2.987992324099597|-0.6369166967713874|1|0|False|1|1
5621|1-[6-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]hexyl]pyrrolidine-2,5-dione|COc1ccc2c(c1)CCC1C2CCC2(C)C(NCCCCCCN3C(=O)CCC3=O)CCC12|34|466.6660000000005|5.218900000000005|58.64|4|1|0.7241379310344828|9|5|1|34|10|0.4004591897633902|0.502707289778562|3.898725523880432|0.5814772065674793|0|1|False|1|1
5623|1-[6-(2-hydroxyheptyl)pyridin-2-yl]undeca-1,5-dien-3-ol|CCCCCC=CCC(O)C=Cc1cccc(CC(O)CCCCC)n1|26|359.5540000000002|5.4660000000000055|53.35|3|2|0.6086956521739131|14|1|1|26|4|0.3421452212988778|0.3474108355014498|3.4700938463104283|1.142392015153542|0|0|False|1|1
5624|2-[[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol|Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2|38|520.7220000000004|4.213760000000003|68.2|8|1|0.6666666666666666|5|6|2|38|2|0.6289233664726205|0.6329629151126418|3.423067548744785|-0.0750163229171842|0|1|False|1|1
5625|N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide|CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1|32|456.5720000000002|2.7171000000000003|110.43|6|3|0.3636363636363636|6|4|3|32|0|0.5260863337385334|0.7849383937725847|2.5284878962420905|-1.7469754852284307|1|0|False|1|1
5626|5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine|CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1|20|277.408|3.293000000000002|21.700000000000003|3|0|0.6470588235294118|7|2|1|20|0|0.7631107366681035|0.2865863077389388|2.2554311800068216|-0.3372323937956299|1|0|False|1|1
5628|2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile|N#CC(=C(N)Sc1ccccc1)C(C#N)=C(N)Sc1ccccc1|24|350.47200000000004|3.9587600000000016|99.62|6|2|0.0|5|2|2|24|0|0.4808671939564463|0.7521464096294357|2.9869468311393383|-0.4719624402136082|1|0|False|1|1
5637|2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile|N#CC(=C(N)Sc1ccccc1N)C(C#N)=C(N)Sc1ccccc1N|26|380.5020000000001|3.1231600000000004|151.66|8|4|0.0|5|2|2|26|0|0.2670789252309613|0.3694516779343876|3.251698720232892|-0.253575818237973|0|0|False|1|1
5639|6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione|COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1|28|387.48400000000015|0.7168000000000008|71.74000000000001|8|1|0.5|7|3|2|28|0|0.7061199941406974|0.5895175150355391|2.3203493168145624|-1.3756182277546964|1|0|False|1|1
5640|6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3,5-trimethylpyrimidine-2,4-dione|COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1|29|401.5110000000002|1.0252200000000011|71.74000000000001|8|1|0.5238095238095238|7|3|2|29|0|0.6989586705203971|0.5995930077351419|2.3888290240853287|-1.3095152029976036|1|0|False|1|1
5648|diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium|CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1|22|306.4699999999999|3.845900000000003|26.3|2|0|0.631578947368421|9|1|1|22|4|0.5115736108433538|0.2169017070094306|3.249018171413981|0.0386391263707045|1|0|False|1|1
5650|3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid|CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C|32|435.5280000000001|4.161700000000002|112.07|5|2|0.375|10|3|3|32|2|0.4944316269245907|0.7072227007668463|2.9007694286999097|-0.8062331304240967|1|0|False|1|1
5655|5-bromo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one|O=C1Nc2ccc(Br)cc2C1=Cc1cc2c([nH]1)CCCC2|21|343.22400000000016|4.1487000000000025|44.89|1|2|0.2352941176470588|1|4|2|21|0|0.7509999724923454|0.3375255303470105|2.730816886510354|-0.7024139769072859|1|0|False|1|1
5656|1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol|COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1|20|277.4079999999999|3.0356000000000014|32.7|3|1|0.6470588235294118|5|2|1|20|2|0.8976823731418611|0.3725506451364719|2.753667217959148|0.1343097303061|1|0|False|1|1
5662|2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol|OC1CCCCC1N1CCC(c2ccccc2)CC1|19|259.39300000000003|3.169500000000002|23.47|2|1|0.6470588235294118|2|3|1|19|4|0.8815605016441378|0.2367057459914799|2.697032219290204|0.1305807588664947|1|0|False|1|1
5663|6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one|COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC|29|395.4590000000002|2.5509000000000004|71.11|5|1|0.3636363636363636|4|4|2|29|0|0.8615923399478468|0.8159333864143502|2.140831742651903|-1.1608045227924864|1|0|True|1|1
5666|2-[(2-ethoxyphenoxy)methyl]morpholine|CCOc1ccccc1OCC1CNCCO1|17|237.29899999999992|1.4525|39.72|4|1|0.5384615384615384|5|2|1|17|2|0.8411561496817551|0.4259946715222018|2.5051616527599148|-0.3667113373500942|1|0|False|1|1
5675|[2,6-dihydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-(4-hydroxyphenyl)methanone|COc1c(CC=C(C)C)c(O)c(C(=O)c2ccc(O)cc2)c(O)c1CC=C(C)C|29|396.4830000000002|5.060400000000003|86.99000000000001|5|3|0.2916666666666667|7|2|2|29|0|0.4497238700040487|0.7772202808753275|2.8242424363141243|1.1583210956409962|0|0|False|1|1
5676|4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,4,8,8,12-pentamethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid|Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)(C)CCCC(C)(C)CCCC(C)C)O2|40|558.8440000000005|9.685059999999998|72.83000000000001|4|1|0.7714285714285715|16|2|1|40|2|0.1614389810453122|0.4065390836414407|3.700464859336796|1.1601490797301628|0|0|False|1|1
5679|N-(4-aminobutyl)naphthalene-1-sulfonamide|NCCCCNS(=O)(=O)c1cccc2ccccc12|19|278.377|1.857|72.19|3|2|0.2857142857142857|6|2|2|19|0|0.792158884693395|0.6292745388992694|1.8506489435245184|-1.0461162971055684|1|0|False|1|1
5680|N-(4-aminobutyl)-5-chloronaphthalene-1-sulfonamide|NCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12|20|312.82200000000006|2.510400000000001|72.19|3|2|0.2857142857142857|6|2|2|20|0|0.8050175533329081|0.6585726094069345|1.9955982129738563|-1.306903923295165|1|0|False|1|1
5681|N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide|NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12|22|340.87600000000003|3.2906000000000013|72.19|3|2|0.375|8|2|2|22|0|0.724134213094239|0.6579311492293807|2.028636012273605|-1.1396210809265137|1|0|False|1|1
5684|N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide|COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1|31|422.57300000000026|3.825700000000003|48.91|5|0|0.52|7|4|2|31|0|0.678835394966553|0.6768464908641997|2.287088657110429|-1.58105179470071|1|0|False|1|1
5685|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine|COc1cccc(OC)c1OCCNCC1COc2ccccc2O1|25|345.39500000000004|2.512200000000001|58.18000000000001|6|1|0.3684210526315789|8|3|2|25|2|0.7421327269200063|0.7094846153532537|2.582856098455327|-0.1964025660539438|1|0|False|1|1
5687|3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol|COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC|22|297.3140000000001|3.0962000000000014|76.50000000000001|6|2|0.125|4|3|3|22|0|0.7703386054174645|0.781592067929357|2.021921159384558|-0.5572172613918819|1|0|False|1|1
5689|[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone|Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1C(CN1CCOCC1)CO3|32|426.5160000000004|4.599620000000004|43.7|5|0|0.2962962962962963|4|6|4|32|2|0.4475685439521106|0.6234138363528846|3.05955384768518|-0.4314636786516781|1|1|False|1|1
5690|[2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-2-ylmethanone|Cc1c(C(=O)c2ccc3ccccc3c2)c2cccc3c2n1C(CN1CCOCC1)CO3|32|426.5160000000004|4.599620000000004|43.7|5|0|0.2962962962962963|4|6|4|32|2|0.4475685439521106|0.6234138363528846|3.0564222601238065|-0.3844741382902812|1|1|False|1|1
5694|2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid|Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C|21|323.80500000000006|3.6671400000000007|75.11|5|2|0.2142857142857142|5|2|2|21|0|0.4965806263792207|0.8029424043379398|2.301287121758428|-1.584445982175419|1|0|False|1|1
5695|trisodium;8-[(3,5-dinitrobenzoyl)amino]naphthalene-1,3,5-trisulfonate|O=C(Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1|37|574.4590000000003|0.6208|286.98|14|1|0.0|7|3|3|37|0|0.22978287967978|0.4403646214085047|3.534854835182742|-1.0744345972487246|0|0|False|1|1
5696|8-[(3,5-dinitrobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid|O=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1|37|577.4830000000003|1.6486|278.4899999999999|11|4|0.0|7|3|3|37|0|0.1764203400150309|0.3496596405100659|2.854850235658555|-1.0518225111878867|0|0|False|1|1
5697|N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide|CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O|31|428.4930000000003|0.8270000000000007|137.03|8|3|0.4285714285714285|10|3|3|31|0|0.4373456470772222|0.4190846513228761|2.512946674424679|-1.239249929790723|1|0|False|1|1
5699|8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid|O=C(O)c1cc(=O)c2cccc(O)c2[nH]1|15|205.169|0.9318999999999996|90.39|3|3|0.0|1|2|2|15|0|0.6455070670474995|0.4062346527725347|2.246991280154761|0.5893400688979468|1|0|False|1|1
5703|2-phenyl-[1,2]thiazolo[5,4-b]pyridin-3-one|O=c1c2cccnc2sn1-c1ccccc1|16|228.276|2.4472000000000005|34.89|4|0|0.0|1|3|3|16|0|0.640890350829922|0.4309393338283699|2.256947166019364|-1.3444733229533004|1|0|False|1|1
5706|2-chloro-N-ethyl-N-[(2-methylphenyl)methyl]ethanamine|CCN(CCCl)Cc1ccccc1C|14|211.736|3.0557200000000018|3.24|1|0|0.5|5|1|1|14|0|0.6771727455565342|0.2355242123332291|1.9316947868755687|-1.459576284958657|1|0|False|1|1
5707|N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine|Cc1cccc(C)c1NC1=NCCCS1|15|220.341|3.2082400000000018|24.39|3|1|0.4166666666666667|1|2|1|15|0|0.7856101444276706|0.2614788312551311|2.450294836156332|-1.1884669994563333|1|0|False|1|1
5709|2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole|Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1|18|244.38199999999995|3.1451400000000014|24.39|2|1|0.5625|2|2|1|18|0|0.8488884472652751|0.2348631827470811|2.6905837148459177|-0.3439331752754944|1|0|False|1|1
5711|4-(1-aminoethyl)-N-pyridin-4-ylcyclohexane-1-carboxamide|CC(N)C1CCC(C(=O)Nc2ccncc2)CC1|18|247.342|2.1737|68.01|3|2|0.5714285714285714|3|2|1|18|2|0.8598088939629728|0.3956247265150777|2.53048863265788|-1.250483778366878|1|0|False|1|1
5712|[5-(1-benzylindazol-3-yl)furan-2-yl]methanol|OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1|23|304.34900000000005|3.836900000000002|51.190000000000005|4|1|0.1052631578947368|4|4|4|23|0|0.6230405339950117|0.6729064899356779|2.1037214471819787|-0.8979526883713128|1|0|False|1|1
5713|4-(aminomethyl)-N-[1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide|CCCCCCCCNC(=O)C(Cc1ccc(OCc2ccncc2)cc1)NC(=O)C1CCC(CN)CC1|38|522.7340000000003|4.929700000000004|106.34|5|3|0.5806451612903226|16|3|2|38|2|0.2711366348846872|0.5746407476607249|2.8478658909530346|-0.5998310488260501|0|0|False|1|1
5714|2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine|COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC|26|359.4660000000001|3.4380000000000024|40.16|5|0|0.4285714285714285|10|2|2|26|0|0.6498712709113398|0.4708947688224571|1.9080682671243565|-0.2461000394750615|1|0|False|1|1
5715|bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium|COc1ccc(CC[NH+](C)CCc2ccc(OC)c(OC)c2)cc1OC|26|360.4740000000001|2.0209|41.36|4|1|0.4285714285714285|10|2|2|26|0|0.7038889050439793|0.5388489500121791|2.78918059589148|0.0527449282571692|1|0|False|1|1
5716|4-(difluoromethoxy)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid|CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CC(=O)O)C(=O)OC(F)F|34|487.4560000000002|1.1674|160.12999999999997|7|4|0.4761904761904761|12|1|1|34|6|0.3197044383969721|0.2213080778368378|3.371916904591404|-0.2707204665935177|0|0|False|1|1
5718|4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2CCC(CO)O2)c(=O)n1|15|211.221|-0.5046000000000002|90.37|6|2|0.5555555555555556|2|2|1|15|4|0.6875458801290977|0.3738843645665796|3.417990020943229|1.2753722241588197|1|0|False|1|1
5719|N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide|CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1|23|305.341|2.6407800000000003|74.28999999999999|5|0|0.1764705882352941|3|3|3|23|0|0.745264084409057|0.6590857721881819|2.582940246346615|-2.102058346110209|1|0|False|1|1
5720|2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid|CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2|21|298.363|3.764700000000002|54.37|3|1|0.1764705882352941|2|3|2|21|2|0.9167637840345896|0.5261571594297925|2.850620224597943|0.0007201014092238|1|0|False|1|1
5723|3-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyridazin-6-one|COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F|19|268.219|2.0469|64.21000000000001|4|1|0.1666666666666666|4|2|2|19|0|0.921252798485879|0.6846681671359515|2.1757316721166795|-1.5873812418571844|1|0|False|1|1
5724|2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl]acetic acid|O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21|26|441.64000000000016|2.851100000000001|81.29999999999998|5|1|0.1176470588235294|4|3|3|26|0|0.6750113540687622|0.9239046509251356|2.2526028372426428|-1.6999584866780495|1|0|False|1|1
5726|1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O|19|267.245|-0.1962800000000001|133.07999999999998|6|2|0.6|3|2|1|19|6|0.4454004294146897|0.3925697774093064|3.849317511398737|0.8935864361663792|1|0|True|1|1
5729|3,3,3-trifluoro-2-hydroxy-2-methyl-N-phenylpropanamide|CC(O)(C(=O)Nc1ccccc1)C(F)(F)F|16|233.189|1.9384|49.33|2|2|0.3|2|1|1|16|2|0.8196193487395058|0.2759192228733739|2.3795801176962623|-0.7436314702696749|1|0|False|1|1
5730|3-(dimethylamino)-N-[3-[(4-hydroxybenzoyl)amino]-4-methylphenyl]benzamide|Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1|29|389.4550000000001|4.271220000000004|81.67|4|3|0.1304347826086956|5|3|3|29|0|0.6086115933178281|0.818488917421233|1.8852461181024225|-1.4026292285221655|1|0|False|1|1
5731|4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one|CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12|21|287.36299999999994|1.9229|57.36|3|2|0.4375|5|3|2|21|2|0.8831305051919812|0.61149503206123|3.0559174605822985|0.1402053479847428|1|0|False|1|1
5732|N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide|Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1|23|307.39700000000005|3.2488400000000013|37.61000000000001|3|0|0.2631578947368421|3|3|3|23|0|0.7446971593088006|0.4809004635782437|2.2515344845122947|-1.8665756511851648|1|0|False|1|1
5733|2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid|Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1|20|291.73400000000004|2.8450200000000017|59.3|3|1|0.2|4|2|2|20|0|0.8813012171505193|0.6021908382739922|2.226333744109388|-0.6483328350372899|1|0|False|1|1
5734|1,2-benzoxazol-3-ylmethanesulfonamide|NS(=O)(=O)Cc1noc2ccccc12|14|212.23|0.6163|86.19000000000001|4|1|0.125|2|2|2|14|0|0.7899579227288236|0.5549737666403546|2.368182360840068|-1.699129385850164|1|0|False|1|1
5736|2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine|CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21|22|331.8680000000001|4.880900000000004|12.47|3|0|0.2222222222222222|4|3|2|22|0|0.791816501252693|0.3699266933403273|2.567022258285657|-0.7726050181250954|1|0|False|1|1
5738|[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone|O=C(c1ccc(OCCN2CCCC2)nc1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12|39|541.7170000000003|6.143500000000007|54.9|7|0|0.375|11|6|4|39|0|0.2126081160743426|0.4221178635690533|2.5719394523979364|-1.1483182393375435|0|1|False|1|1
5739|2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid|CCC(C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1|50|693.7900000000002|5.985000000000006|139.29|10|1|0.4473684210526316|17|4|3|50|6|0.167012981688464|0.3133378909110747|3.811642351811014|-0.1482722244779499|0|1|False|1|1
5740|[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol|CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC|30|422.5100000000002|4.786600000000004|89.39000000000001|8|2|0.2272727272727272|8|4|4|30|0|0.422015364247837|0.5963803827242043|2.447203475709013|-1.19384572842428|1|1|False|1|1
5741|2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride|COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2|28|379.50000000000017|4.361100000000004|38.77|4|0|0.4583333333333333|6|4|2|28|2|0.7474614915624848|0.5994064700156755|2.677221726693132|-0.0619877601583857|1|0|False|1|1
5748|2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium;bromide|CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1|25|348.50700000000023|3.484100000000001|46.53|3|1|0.6666666666666666|8|2|1|25|2|0.5777859217395951|0.4280054240753764|3.11559518621688|0.0872263168187|1|0|False|1|1
5749|2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1|25|348.50700000000023|3.484100000000001|46.53|3|1|0.6666666666666666|8|2|1|25|2|0.5777859217395951|0.4280054240753764|3.11559518621688|0.0872263168187|1|0|False|1|1
5756|(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol|CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O|21|288.38699999999994|2.5800000000000005|60.69|3|3|0.6666666666666666|0|4|1|21|12|0.687428138033629|0.306280983365689|3.871542080008624|2.5070653379725294|1|0|False|1|1
5757|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
5759|2,3,6-trichlorobenzoic acid|O=C(O)c1c(Cl)ccc(Cl)c1Cl|12|225.458|3.3450000000000006|37.3|1|1|0.0|1|1|1|12|0|0.7443444171405048|0.1979634515662738|1.890765382747789|-0.6392963682153584|1|0|False|1|1
5762|2,3,5,6-tetrachlorobenzoic acid|O=C(O)c1c(Cl)c(Cl)cc(Cl)c1Cl|13|259.903|3.9984|37.3|1|1|0.0|1|1|1|13|0|0.7744757944774089|0.2057763140115306|2.25819499476407|-0.3007549692537922|1|0|False|1|1
5764|2,4,6-trichlorobenzoic acid|O=C(O)c1c(Cl)cc(Cl)cc1Cl|12|225.458|3.3450000000000006|37.3|1|1|0.0|1|1|1|12|0|0.7956985124154474|0.1979634515662738|2.0204189807626776|-0.4382766022311082|1|0|False|1|1
5773|(6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12|28|415.4960000000001|-0.3177999999999983|93.42|6|1|0.2631578947368421|6|4|2|28|4|0.5157640804414243|0.7454345006429695|3.8953917819668114|-0.6737057163550002|1|0|False|1|1
5774|(6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12|28|416.5040000000001|1.0169|90.59|5|2|0.2631578947368421|6|4|2|28|4|0.5420378174060003|0.8366777965643445|3.559615628120656|-0.5351582539046428|1|0|False|1|1
5775|3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol|Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1|21|281.35900000000004|2.840420000000001|47.86|4|2|0.2352941176470588|4|3|2|21|0|0.905670967148002|0.6675662200460801|2.563746016396861|-0.239538991460957|1|0|False|1|1
5782|2,3,4,5-tetrachlorobenzoic acid|O=C(O)c1cc(Cl)c(Cl)c(Cl)c1Cl|13|259.903|3.9984|37.3|1|1|0.0|1|1|1|13|0|0.6115472395806587|0.2057763140115306|2.193017372386448|-0.4137447133160076|1|0|False|1|1
5783|2,3,4-trichlorobenzoic acid|O=C(O)c1ccc(Cl)c(Cl)c1Cl|12|225.458|3.3450000000000006|37.3|1|1|0.0|1|1|1|12|0|0.7443444171405048|0.1979634515662738|1.9324378393234696|-0.6381714744149|1|0|False|1|1
5786|2,4,5-trichlorobenzoic acid|O=C(O)c1cc(Cl)c(Cl)cc1Cl|12|225.458|3.3450000000000006|37.3|1|1|0.0|1|1|1|12|0|0.7443444171405048|0.1979634515662738|1.7424328765443136|-0.9141325190410664|1|0|False|1|1
5789|1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O|17|242.231|-1.5142799999999992|104.54999999999998|6|3|0.6|2|2|1|17|6|0.5842742137821719|0.3349967915731484|3.3763667036123843|1.0380300294610116|1|0|False|1|1
5790|5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F|17|246.194|-1.6836|104.55|6|3|0.5555555555555556|2|2|1|17|6|0.5776171321259124|0.3356934148814366|3.473377071505359|0.6963745697774709|1|0|False|1|1
5791|4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;hydrochloride|CCC(NC(C)C)C(O)c1ccc(O)c(O)c1|17|239.315|1.9078|72.72|4|4|0.5384615384615384|5|1|1|17|4|0.5922201213727966|0.3467140880158666|3.168576011452396|0.5768198686260352|1|0|True|1|1
5792|1H-benzimidazol-2-yl(phenyl)methanol|OC(c1ccccc1)c1nc2ccccc2[nH]1|17|224.263|2.6446000000000005|48.91|2|2|0.0714285714285714|2|3|3|17|2|0.7026437616166662|0.4274249214187409|2.307059191221453|-0.6865789096229588|1|0|False|1|1
5794|5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole|CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2|24|338.44400000000013|3.7177000000000016|46.150000000000006|5|0|0.6842105263157895|13|2|1|24|0|0.5130604440913922|0.3272349350483848|2.4259982984955144|-0.012703519162429|1|0|False|1|1
5796|5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1,3-benzodioxole|CCOCCOCCOC(C)Oc1ccc2c(c1)OCO2|21|298.3350000000001|2.2097999999999995|55.38000000000001|6|0|0.6|10|2|1|21|2|0.4874577305816181|0.3143251626039627|2.793976451755059|-0.3455395261449429|1|0|False|1|1
5799|2,4,6-tris(aziridin-1-yl)-1,3,5-triazine|C1CN1c1nc(N2CC2)nc(N2CC2)n1|15|204.237|-0.6683999999999999|47.7|6|0|0.6666666666666666|3|4|1|15|0|0.6086466667292783|0.3098596277702525|1.957629341520453|-0.9906845214367268|1|0|False|1|1
5803|2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid|O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1|21|621.9340000000001|4.625400000000002|66.76|3|2|0.0714285714285714|4|2|2|21|0|0.4893044482396905|0.6667594326512248|2.637322972658892|0.2741270530995238|0|0|False|1|1
5804|3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid|O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1|22|635.9610000000001|5.015500000000002|66.76|3|2|0.1333333333333333|5|2|2|22|0|0.4535802117572787|0.6731177751299098|2.609358741802142|0.4351579115887726|0|0|False|1|1
5805|1-(3,4-dichlorophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride|CC(C)NCC(O)c1ccc(Cl)c(Cl)c1|15|248.153|3.024800000000001|32.26|2|2|0.4545454545454545|4|1|1|15|2|0.8578914108469589|0.2898220801815404|2.411580420492505|-0.7517673945521198|1|0|False|1|1
5806|1-(3,4-dichlorophenyl)-2-(propan-2-ylamino)ethanol|CC(C)NCC(O)c1ccc(Cl)c(Cl)c1|15|248.153|3.024800000000001|32.26|2|2|0.4545454545454545|4|1|1|15|2|0.8578914108469589|0.2898220801815404|2.411580420492505|-0.7517673945521198|1|0|False|1|1
5807|4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochloride|CC(C)NCC(O)c1ccc(O)c(O)c1|15|211.261|1.1291999999999998|72.72|4|4|0.4545454545454545|4|1|1|15|2|0.5632719285067509|0.3237466264031681|2.598742343569429|0.4962933505846134|1|0|True|1|1
5808|4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol|CC(C)NCC(O)c1ccc(O)c(O)c1|15|211.261|1.1291999999999998|72.72|4|4|0.4545454545454545|4|1|1|15|2|0.5632719285067509|0.3237466264031681|2.598742343569429|0.4962933505846134|1|0|True|1|1
5812|3,4,5-trichlorobenzoic acid|O=C(O)c1cc(Cl)c(Cl)c(Cl)c1|12|225.458|3.3450000000000006|37.3|1|1|0.0|1|1|1|12|0|0.7443444171405048|0.1979634515662738|1.9260730750554809|-0.3564188522794166|1|0|False|1|1
5819|(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid|NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O|24|776.8720000000001|4.5573000000000015|92.78000000000002|4|3|0.1333333333333333|5|2|2|24|2|0.3881566322360703|0.5949805748232389|3.3664558268324534|0.6040843067321043|0|0|False|1|1
5820|N,N-dibenzyl-2-chloroethanamine|ClCCN(Cc1ccccc1)Cc1ccccc1|18|259.78000000000003|3.927600000000002|3.24|1|0|0.25|6|2|2|18|0|0.7108619255120614|0.3543330353867003|1.632172465179142|-0.8282601534579446|1|0|False|1|1
5859|4-dimethoxyphosphinothioyloxy-N,N-dimethylbenzenesulfonamide|COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1|19|325.348|1.833|65.07000000000001|6|0|0.4|6|1|1|19|0|0.7436638196665123|0.4319549305631792|2.504026174293747|-1.0152581384988315|1|0|False|1|1
5870|(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O|20|270.372|3.817400000000002|37.3|2|1|0.6111111111111112|0|4|1|20|8|0.7778844237760111|0.239511266924159|3.47391070018058|2.09989514655516|1|0|False|1|1
5873|N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylfuran-2-carboxamide;hydrochloride|CC(CN1CCC(O)(c2ccccc2)CC1)N(C(=O)c1ccco1)c1ccccc1|30|404.5100000000001|4.298500000000004|56.92|4|1|0.32|6|4|3|30|2|0.6655889525851045|0.8799328969251042|2.900915034692032|-0.8453037653359063|1|1|False|1|1
5874|N-[1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-2-yl]-N-phenylfuran-2-carboxamide|CC(CN1CCC(O)(c2ccccc2)CC1)N(C(=O)c1ccco1)c1ccccc1|30|404.5100000000001|4.298500000000004|56.92|4|1|0.32|6|4|3|30|2|0.6655889525851045|0.8799328969251042|2.900915034692032|-0.8453037653359063|1|1|False|1|1
5882|(8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|CC12CCC3c4ccccc4CCC3C1CCC2=O|19|254.373|4.111800000000003|17.07|1|0|0.6111111111111112|0|4|1|19|8|0.6806019614850022|0.1378668140860987|3.282973285192572|1.588684355588379|1|0|False|1|1
5883|diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium;bromide|CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21|25|340.4430000000001|3.953800000000003|35.53|3|0|0.3809523809523809|6|3|2|25|0|0.5898453885239513|0.4871914648334294|2.641896956653348|-0.0254670009755159|1|0|False|1|1
5887|N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride|CN(C)CCCN1c2ccccc2Sc2ccccc21|20|284.42800000000005|4.241000000000003|6.48|3|0|0.2941176470588235|4|3|2|20|0|0.8288580486751157|0.2631225171229957|2.0252149996354696|-1.127804392164395|1|0|True|1|1
5888|(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol|CC12CCCC1C1CCc3cc(O)ccc3C1CC2|19|256.389|4.638400000000004|20.23|1|1|0.6666666666666666|0|4|1|19|8|0.716735330271781|0.170934081173458|3.517152026451312|2.152783055216001|1|0|False|1|1
5891|(2R)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide|COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1|34|471.5180000000002|-0.7936999999999972|160.88|11|4|0.4545454545454545|8|4|3|34|10|0.3275037453254437|0.2740730496068429|3.938746143561504|0.4059082870695618|0|0|False|1|1
5894|(2R,3R,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol|OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O|20|319.14400000000006|0.9545999999999996|87.74000000000001|6|3|0.4166666666666667|2|3|2|20|8|0.7671773551318186|0.5557108510003015|3.520858878318233|0.6256278190909951|1|0|False|1|1
5896|N-(9H-fluoren-2-yl)-N-hydroxyacetamide|CC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2|18|239.274|2.999900000000001|40.540000000000006|2|1|0.1333333333333333|1|3|2|18|0|0.5235519120251784|0.3470999130292445|2.3593032087973462|-0.1693746173335944|1|0|False|1|1
5897|N-(9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2|17|223.275|3.216200000000001|29.1|1|1|0.1333333333333333|1|3|2|17|0|0.6739434898699771|0.2625898676585539|1.7719315739912638|-0.927185942580394|1|0|False|1|1
5901|2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione|O=c1cnn(C2OC(CO)C(O)C2O)c(=O)[nH]1|17|245.19100000000003|-3.4569000000000005|137.67000000000002|8|4|0.625|2|2|1|17|8|0.4246065783494026|0.1848916772208538|3.783180567777384|0.722137869358859|1|0|False|1|1
5904|(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O|23|334.39700000000005|0.8607999999999998|86.71000000000001|4|2|0.4375|4|3|1|23|6|0.7977632704521287|0.5183390095399674|3.200273387340024|0.3406927916463306|1|0|False|1|1
5905|1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I|17|354.1|-1.2181000000000002|104.55|6|3|0.5555555555555556|2|2|1|17|6|0.578029884636738|0.3781134158688138|3.627854997926765|0.910464343233765|1|0|False|1|1
5909|(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride|CCC1C(=O)OCC1Cc1cncn1C|15|208.261|1.1618000000000002|44.12|4|0|0.6363636363636364|3|2|1|15|4|0.7000907484342611|0.3277794190831132|3.6407581528113617|1.2519892576131466|1|0|False|1|1
5910|(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one|CCC1C(=O)OCC1Cc1cncn1C|15|208.261|1.1618000000000002|44.12|4|0|0.6363636363636364|3|2|1|15|4|0.7000907484342611|0.3277794190831132|3.6407581528113617|1.2519892576131466|1|0|False|1|1
5912|N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride|CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1|24|340.4920000000001|4.382300000000003|32.34|3|1|0.25|8|2|2|24|0|0.4395434263268884|0.54803521322871|2.0685779544916905|-1.2158044050474337|1|0|False|1|1
5913|N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide|CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1|24|340.4920000000001|4.382300000000003|32.34|3|1|0.25|8|2|2|24|0|0.4395434263268884|0.54803521322871|2.0685779544916905|-1.2158044050474337|1|0|False|1|1
5915|sodium;3-[(5-nitrofuran-2-yl)methylideneamino]-2-oxo-4H-imidazol-5-olate|O=C1N=C([O-])CN1N=Cc1ccc([N+](=O)[O-])o1|17|237.151|-0.2839|124.37000000000002|6|0|0.125|3|2|1|17|0|0.4056048780595235|0.3212043758446095|3.739643668583601|-1.3542863714155882|1|0|False|1|1
5916|N,N,3-trimethyl-4-phenyldiazenylaniline|Cc1cc(N(C)C)ccc1N=Nc1ccccc1|18|239.32200000000003|4.476420000000004|27.96|3|0|0.2|3|2|2|18|0|0.7257720205006495|0.3795096391281048|2.171237145448929|-1.3728220723797169|1|0|True|1|1
5920|(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid|NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O|23|650.9760000000001|3.952700000000001|92.78000000000002|4|3|0.1333333333333333|5|2|2|23|2|0.4267101714465896|0.6912249302634247|3.1317822979874856|0.6262933928095|0|0|False|1|1
5925|N,N-dibenzyl-2-chloroethanamine;hydrochloride|ClCCN(Cc1ccccc1)Cc1ccccc1|18|259.78000000000003|3.927600000000002|3.24|1|0|0.25|6|2|2|18|0|0.7108619255120614|0.3543330353867003|1.632172465179142|-0.8282601534579446|1|0|False|1|1
5926|4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium;chloride|C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1|19|281.76300000000003|2.5981000000000005|38.33|2|1|0.3571428571428571|3|1|1|19|0|0.6831227912617657|0.2929300995713576|2.700038292636944|-1.1201042142343471|1|0|False|1|1
5928|N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine|ClCCN(CCCl)Cc1ccccc1|14|232.154|2.966200000000001|3.24|1|0|0.4545454545454545|6|1|1|14|0|0.6813490234690204|0.2422886446427216|2.014819816461369|-1.0492432651509287|1|0|False|1|1
5934|N,N-dimethyl-4-[(3-methylphenyl)diazenyl]aniline|Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1|18|239.32200000000003|4.4764200000000045|27.96|3|0|0.2|3|2|2|18|0|0.7257720205006495|0.3795096391281048|2.142545742733997|-1.320738677347439|1|0|True|1|1
5959|2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide|O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl|20|323.13199999999995|0.9089999999999998|112.70000000000002|5|3|0.3636363636363636|6|1|1|20|4|0.4090709280478973|0.4741608822598779|3.1296270827681543|-0.1120979020156499|1|0|False|1|1
5965|trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium;dibromide|CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1|40|556.7920000000001|6.762200000000008|59.08|4|0|0.5625|15|2|2|40|0|0.1796059262683667|0.5015576697044263|3.139817563702493|-0.1377469687568199|0|0|False|1|1
5966|trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium|CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1|40|556.7920000000001|6.762200000000008|59.08|4|0|0.5625|15|2|2|40|0|0.1796059262683667|0.5015576697044263|3.139817563702493|-0.1377469687568199|0|0|False|1|1
5968|N-[[1-[3-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine;dibromide|ON=Cc1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1|21|286.33500000000004|0.9680999999999996|72.94000000000001|4|2|0.2|6|2|2|21|0|0.3592859590475638|0.7247468283618205|3.3439858650727743|-0.2271883471246714|1|0|False|1|1
5969|N-[[1-[3-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine|ON=Cc1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1|21|286.33500000000004|0.9680999999999996|72.94000000000001|4|2|0.2|6|2|2|21|0|0.3592859590475638|0.7247468283618205|3.3439858650727743|-0.2271883471246714|1|0|False|1|1
5991|(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol|C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C|22|296.4100000000001|3.612600000000002|40.46|2|2|0.6|0|4|1|22|10|0.7180018360911579|0.2546580771601586|3.9347104482886746|1.5931756948324591|1|0|False|1|1
5998|(9S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
6003|ethyl-dimethyl-(2-phenothiazin-10-ylpropyl)azanium|CC[N+](C)(C)CC(C)N1c2ccccc2Sc2ccccc21|22|313.49|4.774100000000005|3.24|2|0|0.3684210526315789|4|3|2|22|2|0.747757209647621|0.4360269549791529|3.1544748152028905|-0.5343153571883819|1|0|False|1|1
6005|(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol|CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3|20|267.328|2.8499000000000025|43.7|3|2|0.2941176470588235|0|4|2|20|2|0.7213394581196795|0.4337170693980839|2.963391335946424|1.4485963599090546|1|0|True|1|1
6009|4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one|Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C|17|231.29900000000004|1.55042|30.17|4|0|0.3076923076923077|2|2|2|17|0|0.7846896255721666|0.401870131822141|2.162042167124836|-1.3051958624301647|1|0|False|1|1
6014|N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;hydrochloride|CC(CN1c2ccccc2Sc2ccccc21)N(C)C|20|284.428|4.239400000000003|6.48|3|0|0.2941176470588235|3|3|2|20|2|0.8321538928687809|0.2495991049140487|2.646234250926181|-0.9663265018945648|1|0|True|1|1
6016|trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium|CC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C|21|299.463|4.384000000000004|3.24|2|0|0.3333333333333333|3|3|2|21|2|0.7736193383848755|0.4074500784001495|2.975275504910851|-0.525756955558638|1|0|True|1|1
6018|9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one|COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2|23|317.4290000000001|3.238100000000002|38.77|4|0|0.631578947368421|4|3|1|23|4|0.854414611285797|0.3861864653936018|3.240854298739521|0.8408463620980867|1|0|False|1|1
6020|(2R,3R,4S,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol|CN(C)c1ncnc2c1ncn2C1OC(CO)C(N)C1O|21|294.315|-1.5297999999999985|122.55|9|3|0.5833333333333334|3|3|2|21|8|0.6229174346076342|0.3553296893563182|3.892502883730317|0.5775648178855525|1|0|False|1|1
6024|(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1|26|396.4460000000001|0.5923000000000007|113.01|7|2|0.375|6|3|1|26|4|0.5344806106940523|0.4608670429428406|3.349922380613963|-0.3655310947248998|1|0|False|1|1
6025|1,2-diphenylethenylbenzene|C(=C(c1ccccc1)c1ccccc1)c1ccccc1|20|256.348|5.2755000000000045|0.0|0|0|0.0|3|3|3|20|0|0.559500218061711|0.3211228532952757|1.4790308230129412|-0.137097971633835|0|0|False|1|1
6028|2,3,4,6-tetrachlorophenol|Oc1c(Cl)cc(Cl)c(Cl)c1Cl|11|231.893|4.005799999999999|20.23|1|1|0.0|0|1|1|11|0|0.5287193643960513|0.1660482001531736|2.2863475890444818|-0.0755987749542908|1|0|False|1|1
6029|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1|17|244.20300000000003|-2.8519|124.78|7|4|0.5555555555555556|2|2|1|17|8|0.4435105912731592|0.2186714659775625|3.4839049824931045|1.4898002285532643|1|0|False|1|1
6033|(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol|Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2|31|430.7170000000003|8.840260000000002|29.46|2|1|0.7931034482758621|12|2|1|31|6|0.3586439444789777|0.2406442796244643|3.77976479049606|1.4998346307745098|0|0|False|1|1
6035|5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br|17|307.1|-1.0602|104.55|6|3|0.5555555555555556|2|2|1|17|6|0.6458903815058055|0.3614417237796252|3.5611586768565298|0.865449848697765|1|0|False|1|1
6039|but-2-enedioic acid;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine|COc1ccc(CN(CCN(C)C)c2ccccn2)cc1|21|285.391|2.658400000000001|28.6|4|0|0.3529411764705882|7|2|2|21|0|0.7817668594270732|0.5020317714992703|2.000750543509092|-1.1594709877377094|1|0|False|1|1
6040|1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine|c1ccc2c(c1)OCC(CN1CCCCC1)O2|17|233.3109999999999|2.3123|21.700000000000003|3|0|0.5714285714285714|2|3|1|17|2|0.7821382289655097|0.2306496163095172|2.42296241294091|-0.6347125694222471|1|0|False|1|1
6042|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride|Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1|18|265.362|0.60774|75.91|5|2|0.4166666666666667|4|2|2|18|0|0.79412732636072|0.7054738430546691|3.216570502914992|-0.0999951724302944|1|0|False|1|1
6053|N,N-dimethyl-4-phenyldiazenylaniline|CN(C)c1ccc(N=Nc2ccccc2)cc1|17|225.295|4.168000000000003|27.96|3|0|0.1428571428571428|3|2|2|17|0|0.7203844404050564|0.3737869202383289|2.016426393457511|-1.0243749759702292|1|0|True|1|1
6066|2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium;bromide|CC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1|23|340.5090000000002|3.1555000000000017|46.53|4|1|0.7222222222222222|8|2|1|23|2|0.5839970943090599|0.4923726878644998|3.471394045816268|-0.1347459817694999|1|0|False|1|1
6067|2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1|23|340.5090000000002|3.1555000000000017|46.53|4|1|0.7222222222222222|8|2|1|23|2|0.5839970943090599|0.4923726878644998|3.471394045816268|-0.1347459817694999|1|0|False|1|1
6068|4-ethyl-3-methyl-3-phenylpyrrolidine-2,5-dione|CCC1C(=O)NC(=O)C1(C)c1ccccc1|16|217.268|1.6269|46.17|2|1|0.3846153846153846|2|2|1|16|4|0.7651592430861017|0.2620149005449266|3.32976916370143|0.5961946381382313|1|0|False|1|1
6074|ethyl-dimethyl-(1-phenothiazin-10-ylpropan-2-yl)azanium|CC[N+](C)(C)C(C)CN1c2ccccc2Sc2ccccc21|22|313.49|4.774100000000005|3.24|2|0|0.3684210526315789|4|3|2|22|2|0.747757209647621|0.4360269549791529|3.102000125376588|-0.5213760589989272|1|0|True|1|1
6075|10-[(1-methylpiperidin-3-yl)methyl]phenothiazine|CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1|22|310.4660000000001|4.631100000000004|6.48|3|0|0.3684210526315789|2|4|2|22|2|0.798215471558711|0.2377033866166125|2.6481592091712045|-0.9117657893403815|1|0|True|1|1
6077|1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2|23|326.465|4.443600000000004|23.550000000000004|4|0|0.3157894736842105|5|3|2|23|0|0.7577920516947434|0.5026015936807933|2.198660483033006|-1.2126687602054784|1|0|False|1|1
6078|2-[(2-butoxyquinoline-4-carbonyl)amino]ethyl-diethylazanium;chloride|CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1|25|344.479|2.0682|55.66|3|2|0.5|10|2|2|25|0|0.6489162242845099|0.4988624036083047|3.0825927313012365|-1.003017953574464|1|0|False|1|1
6079|1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-ol;hydrochloride|COc1ccc(OC)c(C(O)C(C)NC(C)C)c1|18|253.342|2.1237000000000004|50.72|4|2|0.5714285714285714|6|1|1|18|4|0.8151244640109357|0.4768005696290601|2.922124663296062|-0.077288188539861|1|0|False|1|1
6080|1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-ol|COc1ccc(OC)c(C(O)C(C)NC(C)C)c1|18|253.342|2.1237000000000004|50.72|4|2|0.5714285714285714|6|1|1|18|4|0.8151244640109357|0.4768005696290601|2.922124663296062|-0.077288188539861|1|0|False|1|1
6081|2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride|COc1ccc(OC)c(C(O)C(C)N)c1|15|211.261|1.0844|64.71|4|2|0.4545454545454545|4|1|1|15|4|0.781942163264455|0.4545797341723465|2.7182710099542184|0.2429711030837333|1|0|False|1|1
6082|2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol|COc1ccc(OC)c(C(O)C(C)N)c1|15|211.261|1.0844|64.71|4|2|0.4545454545454545|4|1|1|15|4|0.781942163264455|0.4545797341723465|2.7182710099542184|0.2429711030837333|1|0|False|1|1
6084|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydrochloride|COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC|25|339.3910000000001|3.860000000000003|49.81|5|0|0.25|6|3|3|25|0|0.6824184549395481|0.7022086737811208|2.0339591451690584|0.115805907832684|1|0|False|1|1
6085|2-butyl-6,7-dimethoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole;hydrochloride|CCCCN1CC2Cc3cc(OC)c(OC)cc3C2C1|20|275.392|3.075400000000002|21.700000000000003|3|0|0.6470588235294118|5|3|1|20|4|0.8240641550161563|0.2837557059579023|2.9658958322907267|0.2734524144453699|1|0|False|1|1
6086|2-butyl-6,7-dimethoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole|CCCCN1CC2Cc3cc(OC)c(OC)cc3C2C1|20|275.392|3.075400000000002|21.700000000000003|3|0|0.6470588235294118|5|3|1|20|4|0.8240641550161563|0.2837557059579023|2.9658958322907267|0.2734524144453699|1|0|False|1|1
6087|(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|26|380.42200000000014|0.9490999999999996|105.17|6|2|0.4705882352941176|5|3|1|26|6|0.7328552661597635|0.5212198431861216|3.3788888181155654|0.4268570221924078|1|0|False|1|1
6090|N,N-diethyl-2-(1H-indol-3-yl)ethanamine|CCN(CC)CCc1c[nH]c2ccccc12|16|216.328|3.052200000000001|19.03|1|1|0.4285714285714285|5|2|2|16|0|0.813565368176191|0.2969222073350045|1.9022755656493369|-0.7722139713420018|1|0|False|1|1
6091|N-[2-(1H-indol-3-yl)ethyl]-N-propylpropan-1-amine|CCCN(CCC)CCc1c[nH]c2ccccc12|18|244.382|3.8324000000000025|19.03|1|1|0.5|7|2|2|18|0|0.7839188641261863|0.3089344350563904|2.0206243017315604|-0.7724962399895016|1|0|False|1|1
6093|1-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one|O=C1NCCN1c1ncc([N+](=O)[O-])s1|14|214.206|0.5808999999999997|88.37|5|1|0.3333333333333333|2|2|1|14|0|0.5757224113100227|0.4068111325106312|2.9493515916092985|-2.253436298550572|1|0|False|1|1
6095|4,7-diamino-N-(2-morpholin-4-ylethyl)-2-phenylpteridine-6-carboxamide|Nc1nc2nc(-c3ccccc3)nc(N)c2nc1C(=O)NCCN1CCOCC1|29|394.43900000000025|0.3132000000000006|145.17|9|3|0.3157894736842105|5|4|3|29|0|0.5564354002044415|0.4520360542242582|2.512452284158588|-1.414537969466389|1|0|False|1|1
6098|(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|29|435.8890000000002|2.5487200000000003|112.74|6|2|0.3684210526315789|4|4|2|29|6|0.7092649200190689|0.7516863543459387|3.558224325287888|-0.3330451276570932|1|0|False|1|1
6099|[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride|CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1|20|284.408|2.498900000000001|19.14|3|0|0.25|1|3|1|20|0|0.5050065314841863|0.2214341935311314|2.73833804813869|-1.5513954413757451|1|0|False|1|1
6100|(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzenesulfonate|CC[N+](C)(C)Cc1ccccc1Br|13|243.168|3.0454000000000017|0.0|0|0|0.4545454545454545|3|1|1|13|0|0.7156100675468327|0.2027109223432291|2.51002656319564|-0.4466004899337923|1|0|False|1|1
6127|4-benzhydrylidene-1,1-dimethylpiperidin-1-ium|C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1|21|278.4190000000001|4.358700000000004|0.0|0|0|0.3|2|3|2|21|0|0.7160780584944451|0.2770444056221374|2.488350303912624|0.1803312449726667|1|0|False|1|1
6135|4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;phosphoric acid|COc1cc(NC(C)CCCN)c2ncccc2c1|19|259.35299999999995|2.782700000000001|60.17|4|2|0.4|6|2|2|19|2|0.8371289360458547|0.7088328105395714|2.6335930400849|-0.4297540101939788|1|0|False|1|1
6136|N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride|COc1ccc(CN(CCN(C)C)c2ncccn2)cc1|21|286.379|2.0534|41.49|5|0|0.375|7|2|2|21|0|0.779023670000752|0.5671804735056718|2.1408136204321693|-1.0306460846620904|1|0|False|1|1
6141|benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium;chloride|CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1|21|304.84099999999995|2.777800000000001|13.670000000000002|1|1|0.3333333333333333|8|2|2|21|4|0.7405096547242407|0.2950815905786846|3.6860016755168976|-0.3309049464962033|1|0|False|1|1
6152|1-(4-fluorophenyl)-4-(10-methyl-3-azaspiro[5.5]undecan-3-yl)butan-1-one|CC1CCCC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1|24|331.47500000000014|5.080900000000005|20.31|2|0|0.6666666666666666|5|3|1|24|2|0.7012251165306166|0.2433413675126878|3.171679748504321|-0.4685585888217207|0|0|False|1|1
6153|4-(3-azaspiro[5.6]dodecan-3-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC2(CCCCCC2)CC1)c1ccc(F)cc1|24|331.4749999999999|5.225000000000006|20.31|2|0|0.6666666666666666|5|3|1|24|0|0.6890271099655289|0.2433001140308695|2.5786956551291578|-0.7886810327917124|0|0|False|1|1
6154|4-(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)butan-1-one|CC(C)(C)C1CCC2(CC1)CCN(CCCC(=O)c1ccc(F)cc1)CC2|27|373.556|6.107100000000007|20.31|2|0|0.7083333333333334|5|3|1|27|0|0.5806327606946114|0.2521145427751854|2.844858182554951|-0.6994221900584742|0|0|False|1|1
6155|1-(4-fluorophenyl)-4-(9-methyl-3-azoniaspiro[5.5]undecan-3-yl)butan-1-one;chloride|CC1CCC2(CC1)CC[NH+](CCCC(=O)c1ccc(F)cc1)CC2|24|332.48300000000006|3.663800000000003|21.51|1|1|0.6666666666666666|5|3|1|24|0|0.8165426865255081|0.2449156363628564|3.914476343136802|-0.1623237956966333|1|0|False|1|1
6156|1-(4-fluorophenyl)-4-(9-methyl-3-azaspiro[5.5]undecan-3-yl)butan-1-one|CC1CCC2(CC1)CCN(CCCC(=O)c1ccc(F)cc1)CC2|24|331.4750000000001|5.080900000000005|20.31|2|0|0.6666666666666666|5|3|1|24|0|0.7012251165306167|0.2433413675126878|2.7004796876184063|-0.7025771640045502|0|0|False|1|1
6157|4-(3-azaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride|O=C(CCCN1CCC2(CCCCC2)CC1)c1ccc(F)cc1|23|317.4479999999999|4.834900000000005|20.31|2|0|0.65|5|3|1|23|0|0.7246357957333827|0.2399358509364757|2.5686772870619645|-0.8229715124783086|1|0|False|1|1
6158|4-(3-azaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC2(CCCCC2)CC1)c1ccc(F)cc1|23|317.4479999999999|4.834900000000005|20.31|2|0|0.65|5|3|1|23|0|0.7246357957333827|0.2399358509364757|2.5686772870619645|-0.8229715124783086|1|0|False|1|1
6159|1-(4-fluorophenyl)-4-(3-methyl-8-azaspiro[4.5]decan-8-yl)butan-1-one|CC1CCC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1|23|317.4480000000001|4.690800000000005|20.31|2|0|0.65|5|3|1|23|2|0.7342704635327097|0.2399339778130451|3.175433327399964|-0.4895075206474434|1|0|False|1|1
6160|4-(2-azaspiro[4.4]nonan-2-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC2(CCCC2)C1)c1ccc(F)cc1|21|289.39399999999995|4.054700000000003|20.31|2|0|0.6111111111111112|5|3|1|21|0|0.7620319032739548|0.2327323593322868|2.611452366004743|-0.9577183406345764|1|0|False|1|1
6161|4-(8-azaspiro[4.5]decan-8-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC2(CCCC2)CC1)c1ccc(F)cc1|22|303.42099999999994|4.444800000000004|20.31|2|0|0.631578947368421|5|3|1|22|0|0.7492767633065586|0.2363997553067892|2.560751668490731|-0.8445643320910045|1|0|False|1|1
6167|N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2|29|399.4430000000002|2.871600000000001|83.09|6|1|0.3636363636363636|5|3|2|29|2|0.8325220081385356|0.7865224829815358|2.9244229924405847|0.7548757893072932|1|0|False|1|1
6168|1-ethyl-4-N,5-N-dimethylimidazole-4,5-dicarboxamide|CCn1cnc(C(=O)NC)c1C(=O)NC|15|210.237|-0.3778000000000001|76.02|4|2|0.4444444444444444|3|1|1|15|0|0.7138112141676478|0.4216881360420454|2.628892349573148|-1.0776736800718|1|0|False|1|1
6175|4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1|17|243.219|-2.563|130.82999999999998|8|4|0.5555555555555556|2|2|1|17|8|0.4489304892314893|0.1886034412506251|3.548894614600127|1.6478124261033116|1|0|False|1|1
6177|1-N,1-N,7-N,7-N-tetramethylacridine-1,7-diamine;hydrochloride|CN(C)c1ccc2nc3cccc(N(C)C)c3cc2c1|20|265.36|3.5200000000000022|19.370000000000005|3|0|0.2352941176470588|2|3|3|20|0|0.6608644011478558|0.3653956311223402|2.1478787074793484|-1.0557763804983602|1|0|False|1|1
6178|1-N,1-N,7-N,7-N-tetramethylacridine-1,7-diamine|CN(C)c1ccc2nc3cccc(N(C)C)c3cc2c1|20|265.36|3.5200000000000022|19.370000000000005|3|0|0.2352941176470588|2|3|3|20|0|0.6608644011478558|0.3653956311223402|2.1478787074793484|-1.0557763804983602|1|0|False|1|1
6181|2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid|NC(Cc1cc(I)c(O)c(I)c1)C(=O)O|15|432.98300000000006|1.5557999999999998|83.55|3|3|0.2222222222222222|3|1|1|15|2|0.6327331515205669|0.420523946199552|2.9938728761138087|0.7375940737226334|1|0|False|1|1
6194|5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione|O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1|15|252.101|0.3472|68.96000000000001|3|2|0.5|5|1|1|15|0|0.7426114143470837|0.4142611164524539|3.012960510923992|-0.4819623481797799|1|0|False|1|1
6196|(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|28|401.4440000000001|1.89532|112.74|6|2|0.3684210526315789|4|4|2|28|6|0.7524509230706136|0.7308249973753379|3.468616483704178|-0.1626511010654178|1|0|False|1|1
6200|4-(4-formylphenyl)benzaldehyde|O=Cc1ccc(-c2ccc(C=O)cc2)cc1|16|210.232|2.978600000000001|34.14|2|0|0.0|3|2|2|16|0|0.7296386646822887|0.3134514599995059|1.6802066751032605|0.0500826842099999|1|0|False|1|1
6202|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride|Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1|18|265.362|0.60774|75.91|5|2|0.4166666666666667|4|2|2|18|0|0.79412732636072|0.7054738430546691|3.216570502914992|-0.0999951724302944|1|0|False|1|1
6222|1-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)-1-phenylethanol|CCN(CC)CCOc1ccc(C(O)(Cc2ccc(OC)cc2)c2ccccc2)cc1|31|419.5650000000001|4.8944000000000045|41.93000000000001|4|1|0.3333333333333333|11|3|3|31|2|0.4802763613565584|0.6119294086915948|2.610672115921929|-0.6671391732414482|1|0|False|1|1
6232|4-methyl-N-phenylbenzenesulfonimidic acid|Cc1ccc(S(=O)(O)=Nc2ccccc2)cc1|17|247.31900000000005|3.6266200000000017|49.66|2|1|0.0769230769230769|2|2|2|17|2|0.8805772741425243|0.3973922279586845|2.691134075836837|-0.5120558981786941|1|0|False|1|1
6233|1,4-bis(trichloromethyl)benzene|ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1|14|312.838|5.340000000000002|0.0|0|0|0.25|0|1|1|14|0|0.5671938632902702|0.1811516209019327|2.532506854049677|-0.2259950673072928|0|0|False|1|1
6237|(2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone|CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1|22|518.0880000000001|5.141000000000003|50.44|3|1|0.1176470588235294|3|3|3|22|0|0.3863572832618631|0.6956218099456326|2.600877707754222|0.1473482103532773|0|0|False|1|1
6239|4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride|CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12|28|399.9660000000002|5.972400000000006|37.39|4|1|0.4347826086956521|9|3|3|28|2|0.4493831432285027|0.676168544526056|2.781825318600521|-0.9944826426013964|0|0|True|1|1
6240|3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochloride|CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21|21|318.8730000000001|4.894400000000004|6.48|3|0|0.2941176470588235|4|3|2|21|0|0.7918053413291345|0.2728963196694881|2.1401928512014|-1.5376475408819954|1|0|False|1|1
6243|trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium;dichloride|C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1|20|358.14000000000004|4.466600000000004|0.0|0|0|0.5714285714285714|3|2|1|20|0|0.425096965363371|0.2294271458334098|3.6674805882908457|0.4296039430466|1|0|False|1|1
6244|trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium|C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1|20|358.14000000000004|4.466600000000004|0.0|0|0|0.5714285714285714|3|2|1|20|0|0.425096965363371|0.2294271458334098|3.6674805882908457|0.4296039430466|1|0|False|1|1
6245|(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O|19|266.25699999999995|-1.3750000000000009|126.65|8|4|0.4545454545454545|2|3|2|19|8|0.5275658981283201|0.2793960532890429|3.649636728918657|1.0957341600283057|1|0|False|1|1
6246|4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrochloride|CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O|25|355.8690000000001|5.179200000000004|48.39|4|2|0.25|6|3|3|25|0|0.5980257885078599|0.8257160778706245|2.24984408558076|-1.156817891234884|0|0|True|1|1
6249|(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O|24|349.4120000000001|0.3181000000000002|112.73|5|3|0.4375|4|3|1|24|8|0.674878289478739|0.464748856979293|3.527006419461192|0.7421326921975875|1|0|False|1|1
6252|4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride|Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1|17|243.219|-2.563|130.82999999999998|8|4|0.5555555555555556|2|2|1|17|8|0.4489304892314893|0.1886034412506251|3.548894614600127|1.6478124261033116|1|0|False|1|1
6253|4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1|17|243.219|-2.563|130.82999999999998|8|4|0.5555555555555556|2|2|1|17|8|0.4489304892314893|0.1886034412506251|3.548894614600127|1.6478124261033116|1|0|False|1|1
6254|5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid|O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]|26|396.3580000000001|3.698800000000001|160.88|8|2|0.0|7|2|2|26|0|0.4007618900524381|0.521242567192547|2.666274764188934|-0.6049706545908001|1|0|False|1|1
6256|1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F|20|296.201|-0.8039000000000001|104.55|6|3|0.6|2|2|1|20|6|0.6622919739385443|0.3593225116472169|3.61184036974104|0.4994653045681|1|0|False|1|1
6257|5-[(2-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one|COc1ccccc1OCC1CNC(=O)O1|16|223.22799999999995|1.1824|56.790000000000006|4|1|0.3636363636363636|4|2|1|16|2|0.8323729571689008|0.4449275265183902|2.596960576368025|0.3632306287035313|1|0|False|1|1
6272|2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid|NC(Cc1ccc(O)c(I)c1)C(=O)O|14|307.087|0.9512|83.55|3|3|0.2222222222222222|3|1|1|14|2|0.7261365351777714|0.3747583117811908|2.6565982096260505|0.7813947809142501|1|0|False|1|1
6273|2-oxo-2-(4-phenoxyphenyl)acetaldehyde|O=CC(=O)c1ccc(Oc2ccccc2)cc1|17|226.231|2.860500000000001|43.370000000000005|3|0|0.0|4|2|2|17|0|0.457097201170739|0.4372846560746076|1.6794816524841971|-0.2601957338343529|1|0|False|1|1
6282|disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate|O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21|36|792.024|4.418300000000002|181.16|10|2|0.05|4|4|3|36|0|0.1662909575019806|0.3271442150130524|3.876980915131318|0.2717125531468194|0|1|False|1|1
6284|(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium;iodide|CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C|26|353.5300000000001|4.111500000000003|43.09|1|1|0.4347826086956521|8|2|2|26|0|0.7131154199141896|0.4061092768161491|2.683126564219892|0.1435087612122|1|0|False|1|1
6291|(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol|C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C|23|310.4370000000001|3.915600000000003|29.46|2|1|0.6190476190476191|1|4|1|23|10|0.7968347529245803|0.2461384994894581|3.8100701433275166|1.191766281363878|1|0|False|1|1
6292|2-methyl-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(C)nc2ccccc2c1=O|19|250.301|3.002540000000001|34.89|3|0|0.125|1|3|3|19|0|0.6651208711795049|0.3819147318421383|1.7315386871142593|-1.2463645080306631|1|0|False|1|1
6293|1,2-dihydroxyanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c1ccc(O)c2O|18|240.214|1.8732000000000009|74.60000000000001|4|2|0.0|0|3|2|18|0|0.5881110894792267|0.5329731488103799|1.989851118299608|1.013768822219389|1|0|True|1|1
6294|1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene|Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1|18|320.04600000000005|5.929000000000002|0.0|0|0|0.1428571428571428|3|2|2|18|0|0.6150214671313037|0.311518048287397|1.9996248317950285|-0.1834224691355611|0|0|False|1|1
6295|1-[2,2-dichloro-1-(4-ethylphenyl)ethyl]-4-ethylbenzene|CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1|20|307.264|5.747000000000004|0.0|0|0|0.3333333333333333|5|2|2|20|0|0.6172082954661593|0.3326601184291309|2.0790633228639663|-0.094890766548045|0|0|False|1|1
6301|5,7-dichloro-2-methylquinolin-8-ol|Cc1ccc2c(Cl)cc(Cl)c(O)c2n1|14|228.078|3.5556200000000016|33.120000000000005|2|1|0.1|0|2|2|14|0|0.7472547980233715|0.3131349018341041|2.208330383262988|-0.904697824047057|1|0|False|1|1
6303|(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol|Nc1ncnc2c1ncn2C1OC(CO)CC1O|18|251.246|-0.9508000000000008|119.31000000000002|8|3|0.5|2|3|2|18|6|0.628993302830891|0.3627512962577999|3.632271341586289|1.3733080654408107|1|0|False|1|1
6305|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid|NC(Cc1c[nH]c2ccccc12)C(=O)O|15|204.229|1.1223000000000003|79.11|2|3|0.1818181818181818|3|2|2|15|2|0.7005840997557369|0.3895411040569595|2.300633991921078|0.392148193451918|1|0|False|1|1
6307|7-chloro-2-ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide|CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1|18|289.744|0.8788000000000005|101.29|4|3|0.3|2|2|1|18|2|0.7519576768853888|0.384503046983858|3.3864213815266577|-1.0407912217800166|1|0|False|1|1
6308|2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium;dibromide|C[N+](C)(CCO)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCO)cc2)cc1|30|414.54600000000016|1.6292|74.6|4|2|0.4166666666666667|9|2|2|30|0|0.6119072231989123|0.7074936112949994|3.135583283059608|0.0576508689608066|1|0|False|1|1
6309|2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium|C[N+](C)(CCO)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCO)cc2)cc1|30|414.54600000000016|1.6292|74.6|4|2|0.4166666666666667|9|2|2|30|0|0.6119072231989123|0.7074936112949994|3.135583283059608|0.0576508689608066|1|0|False|1|1
6310|1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide;dihydrochloride|O=C(Nc1ccc(C2=NCCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCCN3)cc2)cc1|36|480.5720000000002|3.671000000000002|106.98|6|4|0.2142857142857142|6|5|3|36|0|0.4318476995278864|0.621608220313763|2.51714476067794|-0.5977752350169806|1|0|False|1|1
6311|1-N,4-N-bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzene-1,4-dicarboxamide|O=C(Nc1ccc(C2=NCCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCCN3)cc2)cc1|36|480.5720000000002|3.671000000000002|106.98|6|4|0.2142857142857142|6|5|3|36|0|0.4318476995278864|0.621608220313763|2.51714476067794|-0.5977752350169806|1|0|False|1|1
6312|1-[(2-chlorophenyl)methyl]-2,3-dimethylguanidine;sulfuric acid|CN=C(NC)NCc1ccccc1Cl|14|211.696|1.6347999999999996|36.42|1|2|0.3|2|1|1|14|0|0.5765303127693375|0.2070746572752768|2.2631149052187656|-1.5901750400269|1|0|False|1|1
6313|1-[(2-chlorophenyl)methyl]-2,3-dimethylguanidine|CN=C(NC)NCc1ccccc1Cl|14|211.696|1.6347999999999996|36.42|1|2|0.3|2|1|1|14|0|0.5765303127693375|0.2070746572752768|2.2631149052187656|-1.5901750400269|1|0|False|1|1
6314|2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride|CCN(CC)CC(=O)Nc1c(C)cccc1C|17|234.343|2.5837400000000006|32.34|2|1|0.5|5|1|1|17|0|0.8489671904749567|0.2882098738835921|1.8113130701348688|-1.6869798382630472|1|0|False|1|1
6316|1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride|CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1|16|224.26|1.6262|75.39999999999999|4|2|0.4545454545454545|5|1|1|16|2|0.5883997822624155|0.4829927913370077|2.4146057502032896|-0.7967505441684811|1|0|False|1|1
6317|1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol|CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1|16|224.26|1.6262|75.39999999999999|4|2|0.4545454545454545|5|1|1|16|2|0.5883997822624155|0.4829927913370077|2.4146057502032896|-0.7967505441684811|1|0|False|1|1
6319|1-N,4-N-diphenylbenzene-1,4-diamine|c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1|20|260.34000000000003|5.173800000000004|24.06|2|2|0.0|4|3|3|20|0|0.6755389731083973|0.4284971220670334|1.1167491611735851|-0.5108146667626051|0|0|False|1|1
6320|4-[(4-nitrophenyl)diazenyl]benzene-1,3-diol|O=[N+]([O-])c1ccc(N=Nc2ccc(O)cc2O)cc1|19|259.221|3.4214|108.32|6|2|0.0|3|2|2|19|0|0.4995870538884014|0.6207798608133783|2.434960409417114|-0.7713417063367894|1|0|True|1|1
6336|2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile|CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1|20|288.78200000000004|3.583280000000002|54.5|4|0|0.4|6|2|2|20|2|0.8161265836316709|0.5964682263802548|3.050840728658974|-1.371613830715695|1|0|False|1|1
6453|3-[2-(diethylamino)ethyl]-3-phenyl-1-benzofuran-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21|23|309.40900000000005|3.6236000000000015|29.540000000000003|3|0|0.35|6|3|2|23|2|0.6027237547409408|0.4507711447500048|2.980429557179905|-0.0841665760738565|1|0|False|1|1
6456|[chloro(diphenyl)methyl]benzene|ClC(c1ccccc1)(c1ccccc1)c1ccccc1|20|278.782|5.217300000000003|0.0|0|0|0.0526315789473684|3|3|3|20|0|0.4552181969360823|0.3289071939268574|1.5674472227298129|-0.254248169591405|0|0|False|1|1
6457|triphenylmethanol|OC(c1ccccc1)(c1ccccc1)c1ccccc1|20|260.336|3.970800000000003|20.23|1|1|0.0526315789473684|3|3|3|20|0|0.7064013262217549|0.3220977520234533|1.421100416993177|-0.137484550306155|1|0|False|1|1
6463|2-hydroxy-2,2-diphenylacetic acid|O=C(O)C(O)(c1ccccc1)c1ccccc1|17|228.247|2.0071000000000003|57.53|2|2|0.0714285714285714|3|2|2|17|0|0.8444014474635425|0.4341753029071044|1.7588425433790178|-0.1908486874845294|1|0|False|1|1
6468|1-(1-phenylcyclohexyl)piperidine|c1ccc(C2(N3CCCCC3)CCCCC2)cc1|18|243.39399999999992|4.331900000000004|3.24|1|0|0.6470588235294118|2|3|1|18|0|0.7469327757845524|0.2097560738101737|2.133661579838068|-0.0061417148767055|1|0|False|1|1
6475|2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine|CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1|21|303.833|4.181700000000004|12.47|2|0|0.3333333333333333|6|2|2|21|2|0.7934887989018062|0.3029082623368095|2.559728959930407|-0.7135466196986618|1|0|False|1|1
6476|1,3-dimethyl-3-phenylpyrrolidine-2,5-dione|CN1C(=O)CC(C)(c2ccccc2)C1=O|15|203.241|1.333|37.38|2|0|0.3333333333333333|1|2|1|15|2|0.6456630004201521|0.1899601107802231|2.687350636252356|0.2154660275289799|1|0|False|1|1
6477|N-[4-(4-acetamidophenyl)sulfonylphenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1|23|332.38100000000003|2.4362000000000004|92.34|4|2|0.125|4|2|2|23|0|0.899207282056114|0.745982067280978|1.729460652094712|-1.0479245889336002|1|0|False|1|1
6481|4-(dimethylamino)-2-phenyl-2-propan-2-ylpentanenitrile|CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C|18|244.382|3.444180000000002|27.03|2|0|0.5625|5|1|1|18|4|0.7930000132821086|0.2356277571690803|3.213961201757602|-0.3732959027184056|1|0|False|1|1
6485|2,4-dimethyl-6-(1-methylcyclohexyl)phenol|Cc1cc(C)c(O)c(C2(C)CCCCC2)c1|16|218.33999999999992|4.230840000000003|20.23|1|1|0.6|1|2|1|16|0|0.7475082325574741|0.1711850813579706|2.4197579159077733|0.6056526598295627|1|0|False|1|1
6486|2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol|Cc1cc(Cc2cc(C)cc(C3(C)CCCCC3)c2O)c(O)c(C2(C)CCCCC2)c1|31|420.6370000000002|7.749040000000008|40.46|2|2|0.5862068965517241|4|4|2|31|0|0.5306240798851891|0.4988998244763059|2.953091120693113|0.4956735580990516|0|0|False|1|1
6536|2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methylphenyl)ethanol|CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1|31|438.01100000000014|5.847620000000007|32.7|3|1|0.3333333333333333|10|3|3|31|2|0.4316159748631439|0.5138928328234766|2.661425305990287|-0.9142158174868033|0|0|False|1|1
6543|6-(dimethoxyphosphinothioylsulfanylmethyl)-1,3,5-triazine-2,4-diamine|COP(=S)(OC)SCc1nc(N)nc(N)n1|16|281.303|0.7865|109.17|9|2|0.5|5|1|1|16|0|0.7565093469767278|0.3203049599144492|3.2972822857240027|-0.5983580908549624|1|0|False|1|1
6610|2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol|CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O|18|250.38199999999995|4.473000000000005|40.46|2|2|0.625|4|1|1|18|0|0.7737832706212212|0.3095945175207883|2.6854816467277|0.2222259300414499|1|0|False|1|1
6617|2-(4-chlorophenyl)-3-methylbutane-2,3-diol|CC(C)(O)C(C)(O)c1ccc(Cl)cc1|14|214.692|2.3184000000000005|40.46|2|2|0.4545454545454545|2|1|1|14|2|0.7934888151509781|0.2585294321795013|2.689764425842265|-0.2349115102677785|1|0|False|1|1
6618|2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol|CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1|21|543.875|6.4737000000000045|40.46|2|2|0.2|2|2|2|21|0|0.4555388138993921|0.4519415870473853|2.6207413659067065|0.0124607136635285|0|0|False|1|1
6619|2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol|CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1|21|366.071|6.037300000000004|40.46|2|2|0.2|2|2|2|21|0|0.6807194645147285|0.4304339993413918|2.3728096176549585|-0.1845007884125238|0|0|False|1|1
6620|4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol|Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O|19|256.345|4.040540000000004|40.46|2|2|0.2941176470588235|2|2|2|19|0|0.8509382309902999|0.386227503690366|2.1901711154702177|0.0901410500623737|1|0|False|1|1
6621|1-(benzenesulfonyl)-4-chlorobenzene|O=S(=O)(c1ccccc1)c1ccc(Cl)cc1|16|252.722|3.1728000000000023|34.14|2|0|0.0|2|2|2|16|0|0.8227625161434322|0.3036812554059865|1.4509700138098722|-1.4253103732628751|1|0|False|1|1
6622|2-[4-(4-aminophenyl)sulfonylanilino]ethanol|Nc1ccc(S(=O)(=O)c2ccc(NCCO)cc2)cc1|20|292.36|1.5058|92.42|5|3|0.1428571428571428|5|2|2|20|0|0.7263785057524765|0.6782462984567599|1.9252745866002297|-0.957992779417785|1|0|False|1|1
6623|4-[2-(4-hydroxyphenyl)propan-2-yl]phenol|CC(C)(c1ccc(O)cc1)c1ccc(O)cc1|17|228.291|3.423700000000002|40.46|2|2|0.2|2|2|2|17|0|0.8263814942234684|0.3740105724597473|1.8304717945601112|0.0694407497141235|1|0|False|1|1
6624|1,1-bis(4-chlorophenyl)ethanol|CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1|17|267.155|4.249200000000002|20.23|1|1|0.1428571428571428|2|2|2|17|0|0.8619400721365197|0.2731740421035121|1.8082760744755824|-0.3659377343609941|1|0|False|1|1
6625|1-chloro-4-(4-chlorophenyl)sulfonylbenzene|O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1|17|287.16700000000003|3.826200000000002|34.14|2|0|0.0|2|2|2|17|0|0.8409214229412976|0.316051609071953|1.4865893068350695|-1.1216415321078237|1|0|False|1|1
6626|4-(4-hydroxyphenyl)sulfonylphenol|O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1|17|250.275|1.9306|74.60000000000001|4|2|0.0|2|2|2|17|0|0.8536245567923201|0.6039254662630664|1.6965912708285256|-0.4221091790689412|1|0|False|1|1
6628|N,4-dimethyl-N-nitrosobenzenesulfonamide|Cc1ccc(S(=O)(=O)N(C)N=O)cc1|14|214.246|1.29692|66.81|4|0|0.25|3|1|1|14|0|0.5622143637090793|0.3610373881201453|2.280521334132887|-1.1321091377762642|1|0|False|1|1
6633|N-cyclohexyl-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1|17|253.367|2.606020000000001|46.17|2|1|0.5384615384615384|3|2|1|17|0|0.8997002299592647|0.2981937151502804|1.6801588895328656|-1.495811139477312|1|0|False|1|1
6634|4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1|18|284.728|1.513|97.97|5|2|0.0|3|2|2|18|0|0.8326880167775934|0.6810193059443531|2.1322948106073003|-1.860912539520484|1|0|False|1|1
6640|4-propan-2-ylbenzenesulfonic acid|CC(C)c1ccc(S(=O)(=O)O)cc1|13|200.259|2.0567|54.370000000000005|2|1|0.3333333333333333|2|1|1|13|0|0.7432660695509798|0.2700095635199002|1.6703288902803202|-0.6191515333554232|1|0|False|1|1
6641|2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene|CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1|20|270.372|4.805200000000005|18.46|2|0|0.3333333333333333|5|2|2|20|0|0.5733776254606967|0.3157367979195233|2.121842250794076|-0.0004032284458449|1|0|False|1|1
6649|4-[4-(hydrazinesulfonyl)phenoxy]benzenesulfonohydrazide|NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1|23|358.40100000000007|-0.2170999999999994|153.61|7|4|0.0|6|2|2|23|0|0.411094250005313|0.3911703875317403|2.2158621791061144|-0.7136083212254565|0|0|False|1|1
6652|3-(4-tert-butylphenyl)butanal|CC(CC=O)c1ccc(C(C)(C)C)cc1|15|204.313|3.6766000000000014|17.07|1|0|0.5|3|1|1|15|2|0.6863864501051331|0.1580896857157874|2.577568112800199|-0.0742710587352199|1|0|False|1|1
6662|N-(4-aminophenyl)sulfonyl-N-(3,4-dimethyl-1,2-oxazol-5-yl)acetamide|CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1|21|309.34700000000004|1.6154400000000002|106.5|6|1|0.2307692307692307|3|2|2|21|0|0.8632907802604699|0.6359918233308922|2.6049765874651367|-1.3120063182664528|1|0|False|1|1
6663|6-ethyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene|CCc1ccc2c(c1)C(C)(C)CCC2(C)C|16|216.368|4.598000000000004|0.0|0|0|0.625|1|2|1|16|0|0.6434158996980175|0.1710244996112037|2.267823967298243|0.3788848916634437|1|0|False|1|1
6664|2-nitrobenzenesulfonic acid|O=[N+]([O-])c1ccccc1S(=O)(=O)O|13|203.17499999999995|0.8414999999999999|97.51|4|1|0.0|2|1|1|13|0|0.4359959731213461|0.3850146409004638|1.9815578495563384|-1.384202529554769|1|0|False|1|1
6666|naphthalene-1,5-disulfonic acid|O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12|18|288.302|1.3332000000000002|108.74|4|2|0.0|2|2|2|18|0|0.8069062865734278|0.5955437582434905|2.0185154259919145|-0.4097196675859332|1|0|False|1|1
6667|1-aminonaphthalene-2-sulfonic acid|Nc1c(S(=O)(=O)O)ccc2ccccc12|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.983218672274836|-0.4840807371562666|1|0|False|1|1
6668|5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid|Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1|24|370.4080000000001|1.5148000000000008|160.78|6|4|0.0|4|2|2|24|0|0.3576146794946529|0.437556249439982|2.568709246297709|-0.0793555533354041|0|0|False|1|1
6669|1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone|CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C|21|294.307|3.6199400000000033|103.35|5|0|0.5|3|1|1|21|0|0.4807898082802458|0.4088485319382409|2.8602445080061347|-0.2362023113480046|1|0|False|1|1
6670|2-aminonaphthalene-1-sulfonic acid|Nc1ccc2ccccc2c1S(=O)(=O)O|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.969784525933372|-0.2231832016316667|1|0|False|1|1
6671|1,3-dichloro-2-(dichloromethyl)benzene|Clc1cccc(Cl)c1C(Cl)Cl|11|229.921|4.469600000000001|0.0|0|0|0.1428571428571428|1|1|1|11|0|0.6238850903576425|0.1730931903149236|2.3681149251566467|-0.6738153051028273|1|0|False|1|1
6677|2-methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione|Cc1ccc2c(c1-c1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O|34|442.4700000000002|5.521240000000005|68.28|4|0|0.0666666666666666|1|6|4|34|0|0.336200311524055|0.5431210875801782|2.2024505710243165|0.294255532574653|0|1|True|1|1
6678|6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone|O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O|20|268.17999999999995|1.4610000000000003|86.74000000000001|6|0|0.0|0|4|2|20|0|0.5306972745015943|0.4350263290811437|2.468323261716028|0.4643646133611|1|0|False|1|1
6679|N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide|O=C(Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1|26|361.7840000000001|4.367700000000003|63.24|3|1|0.0|2|4|3|26|0|0.5763769267630006|0.6347035700807883|1.9028612981954696|-0.7707439355867695|1|0|True|1|1
6680|1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione|Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1|25|329.3550000000001|4.219620000000003|66.4|4|2|0.0476190476190476|2|4|3|25|0|0.5404324754978631|0.7291120811485969|2.002309957736772|-0.0998190074345919|1|0|True|1|1
6681|1-amino-2,4-dibromoanthracene-9,10-dione|Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O|19|381.02300000000014|3.569200000000002|60.16|3|1|0.0|0|3|2|19|0|0.6062275493326755|0.5178850879630919|2.312801310388423|0.0835258941847|1|0|True|1|1
6682|1-amino-2,4-dihydroxyanthracene-9,10-dione|Nc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O|19|255.229|1.4553999999999998|100.62|5|3|0.0|0|3|2|19|0|0.3204971517828655|0.4909965697971651|2.2694468725186|0.7209604152620159|1|0|True|1|1
6683|1,2,4-trihydroxyanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21|19|256.213|1.5788000000000004|94.83|5|3|0.0|0|3|2|19|0|0.419013529976834|0.4978624280808179|2.163851310388422|1.1235707399493158|1|0|True|1|1
6686|1,4,5,8-tetrahydroxyanthracene-9,10-dione|O=C1c2c(O)ccc(O)c2C(=O)c2c(O)ccc(O)c21|20|272.212|1.2843999999999998|115.06|6|4|0.0|0|3|2|20|0|0.4581921386248092|0.351085779012952|2.149981859844109|0.6413498717244001|1|0|True|1|1
6687|1,4-diimino-2,3-dihydroanthracene-9,10-diol|N=C1CCC(=N)c2c1c(O)c1ccccc1c2O|18|240.262|2.7805400000000007|88.16000000000001|4|4|0.1428571428571428|0|3|2|18|0|0.5333574431973669|0.3768806366854978|3.188579118299608|0.3381263076489166|1|0|False|1|1
6688|1,4-dihydroxyanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21|18|240.214|1.8732|74.60000000000001|4|2|0.0|0|3|2|18|0|0.5881110894792267|0.5329731488103799|1.9786634259919147|0.6386429164377223|1|0|True|1|1
6690|2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone|O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12|34|442.4300000000002|4.140600000000002|99.86|4|2|0.0|0|7|7|34|0|0.2723461385495727|0.315981064953383|2.551260601702687|0.1293919366257706|1|1|True|1|1
6694|[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride|CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|33|443.5670000000002|5.561000000000005|56.690000000000005|3|1|0.2857142857142857|7|4|2|33|0|0.300056169472732|0.7009887831293303|2.812956181874547|-0.2541859055318089|0|1|False|1|1
6695|[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium|CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|33|443.5670000000002|5.561000000000005|56.690000000000005|3|1|0.2857142857142857|7|4|2|33|0|0.300056169472732|0.7009887831293303|2.812956181874547|-0.2541859055318089|0|1|False|1|1
6696|3-bromobenzo[b]phenalen-7-one|O=C1c2ccccc2-c2ccc(Br)c3cccc1c23|19|309.16200000000003|4.8137000000000025|17.07|1|0|0.0|0|4|3|19|0|0.4552488862966775|0.2269987314576923|1.93064586660144|-0.1648016049997261|1|0|False|1|1
6697|benzo[a]phenalen-7-one|O=C1c2ccccc2-c2cccc3cccc1c23|18|230.266|4.051200000000002|17.07|1|0|0.0|0|4|3|18|0|0.4450950673461231|0.2085831185524083|1.7138961226537432|0.059465787394361|1|0|False|1|1
6698|2-[(8-amino-9,10-dioxoanthracen-1-yl)amino]benzoic acid|Nc1cccc2c1C(=O)c1c(Nc3ccccc3C(=O)O)cccc1C2=O|27|358.3530000000001|3.486000000000001|109.49|5|3|0.0|3|4|3|27|0|0.4837483857497775|0.7303065652018341|2.20182677155462|-0.0691570453418519|1|0|True|1|1
6699|1,5-diphenoxyanthracene-9,10-dione|O=C1c2cccc(Oc3ccccc3)c2C(=O)c2cccc(Oc3ccccc3)c21|30|392.41000000000014|6.046600000000003|52.60000000000001|4|0|0.0|4|5|4|30|0|0.3737473358095243|0.6149837579782546|1.90324337453818|0.0487822907169766|0|0|True|1|1
6700|1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21|33|429.43100000000015|4.981000000000003|80.31|5|1|0.0|2|6|4|33|0|0.4198854356394971|0.7209132905118035|2.017579012657702|-0.0397960245226363|1|1|True|1|1
6701|1-amino-9,10-dioxoanthracene-2-carboxylic acid|Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O|20|267.23999999999995|1.7424000000000002|97.46|4|2|0.0|1|3|2|20|0|0.6543468757644166|0.5590275231423352|2.0200276835033257|0.346406987150575|1|0|True|1|1
6702|1-amino-2-methylanthracene-9,10-dione|Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O|18|237.258|2.352620000000001|60.16|3|1|0.0666666666666666|0|3|2|18|0|0.6103905941174068|0.4443056396929751|1.9728314259919149|0.2241289957519166|1|0|True|1|1
6704|1-nitroanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]|19|253.213|2.3702000000000005|77.28|4|0|0.0|1|3|2|19|0|0.4923764623427328|0.470196125860397|1.93070961115877|-0.3460740605598947|1|0|True|1|1
6705|1,5-dinitroanthracene-9,10-dione|O=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc([N+](=O)[O-])c21|22|298.21000000000004|2.2784000000000004|120.42000000000002|6|0|0.0|2|3|2|22|0|0.5282100395644984|0.4775334540967316|2.259235664879064|-0.3618206493548182|1|0|True|1|1
6706|1-(methylamino)anthracene-9,10-dione|CNc1cccc2c1C(=O)c1ccccc1C2=O|18|237.258|2.5037000000000003|46.17|3|1|0.0666666666666666|1|3|2|18|0|0.7069492455039209|0.436991682901925|1.8953891816480244|0.0848756111330777|1|0|True|1|1
6707|1-methoxyanthracene-9,10-dione|COc1cccc2c1C(=O)c1ccccc1C2=O|18|238.242|2.4706|43.370000000000005|3|0|0.0666666666666666|1|3|2|18|0|0.6537294443078558|0.3608105808751163|1.7126443852679325|0.4587968576834166|1|0|True|1|1
6708|1,8-dichloroanthracene-9,10-dione|O=C1c2cccc(Cl)c2C(=O)c2c(Cl)cccc21|18|277.106|3.7688000000000015|34.14|2|0|0.0|0|3|2|18|0|0.6264595578699232|0.2790970977173339|1.9902138875303752|-0.0341335415493333|1|0|True|1|1
6709|1-chloroanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Cl)cccc21|17|242.661|3.115400000000001|34.14|2|0|0.0|0|3|2|17|0|0.6070254423001865|0.2681466633316975|1.761193504917479|-0.0907248176670587|1|0|True|1|1
6710|1-aminoanthracene-9,10-dione|Nc1cccc2c1C(=O)c1ccccc1C2=O|17|223.231|2.0442|60.16|3|1|0.0|0|3|2|17|0|0.5931316338727307|0.4359402675358783|1.8632944664559403|0.3130909006181059|1|0|True|1|1
6711|1,5-dichloroanthracene-9,10-dione|O=C1c2cccc(Cl)c2C(=O)c2cccc(Cl)c21|18|277.10600000000005|3.7688000000000015|34.14|2|0|0.0|0|3|2|18|0|0.6264595578699234|0.2790970977173339|1.9753237336842224|-0.1626093908615554|1|0|True|1|1
6712|9,10-dioxoanthracene-1,8-disulfonic acid|O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O|24|368.3440000000001|0.9554000000000002|142.87999999999997|6|2|0.0|2|3|2|24|0|0.6366189031918951|0.5681342845769253|2.3959287174515573|0.052914772359375|1|0|True|1|1
6713|9,10-dioxoanthracene-1-sulfonic acid|O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O|20|288.28|1.7087|88.51|4|1|0.0|1|3|2|20|0|0.6885107969669564|0.5720224373886165|2.006458452734094|0.0171018192086499|1|0|True|1|1
6714|5-nitro-9,10-dioxoanthracene-1-sulfonic acid|O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc([N+](=O)[O-])c21|23|333.27700000000004|1.6169|131.65|6|1|0.0|2|3|2|23|0|0.4278603215762689|0.5676184878952947|2.322696596795172|-0.5494369631456522|1|0|True|1|1
6715|4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol|COc1c2c(cc3c1C(O)N(C)CC3)OCO2|17|237.255|0.9026999999999998|51.16000000000001|5|1|0.5|1|3|1|17|2|0.7862029956020559|0.3716096481672469|3.1834859989137616|1.5598091492194168|1|0|False|1|1
6716|4-methoxy-7-methylfuro[3,2-g]chromen-5-one|COc1c2ccoc2cc2oc(C)cc(=O)c12|17|230.219|2.8562200000000013|52.580000000000005|4|0|0.1538461538461538|1|3|3|17|0|0.644592577376055|0.4812876281810572|2.5853050433790177|1.453279442517524|1|0|False|1|1
6718|3,4,6-trichloro-2-nitrophenol|O=[N+]([O-])c1c(O)c(Cl)cc(Cl)c1Cl|13|242.445|3.2606|63.370000000000005|3|1|0.0|1|1|1|13|0|0.4668738715865058|0.3350925480855493|2.4911670227360982|-0.6925050798089308|1|0|False|1|1
6719|2-(2,2-diphenylacetyl)indene-1,3-dione|O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1|26|340.37800000000004|4.083000000000003|51.21|3|0|0.0869565217391304|4|4|3|26|0|0.6724722721127082|0.5690759595059743|2.1936836433098144|-0.0988487522997692|1|0|True|1|1
6720|1,2,3,4,5-pentachloro-6-nitrobenzene|O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|14|295.336|4.8618|43.14|2|0|0.0|1|1|1|14|0|0.3211574810089493|0.2232450588648654|2.6265913549229083|-0.5273852440500072|1|0|False|1|1
6721|2,4,6-trinitrobenzene-1,3-diol|O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O|17|245.103|0.8223999999999994|169.88|8|2|0.0|3|1|1|17|0|0.5813310714041707|0.2736867491520168|2.6437138090319685|-0.4066253491392941|0|0|False|1|1
6722|8-aminonaphthalene-1-sulfonic acid|Nc1cccc2cccc(S(=O)(=O)O)c12|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|2.080374769835812|-0.3703505662388465|1|0|False|1|1
6726|1-benzhydryl-4-methylpiperazine|CN1CCN(C(c2ccccc2)c2ccccc2)CC1|20|266.38800000000003|3.0234000000000014|6.48|2|0|0.3333333333333333|3|3|2|20|0|0.8423419819869499|0.198702064449239|1.684147086134594|-0.8986937372167452|1|0|False|1|1
6727|[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium;dichloride|CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)cc1|29|387.5710000000001|4.5903000000000045|6.25|1|0|0.2692307692307692|4|3|2|29|0|0.5492961801596938|0.1785135078400612|3.115894536905841|-0.1968998745413103|1|0|True|1|1
6728|[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium|CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)cc1|29|387.5710000000001|4.5903000000000045|6.25|1|0|0.2692307692307692|4|3|2|29|0|0.5492961801596938|0.1785135078400612|3.115894536905841|-0.1968998745413103|1|0|True|1|1
6729|1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine|CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1|31|433.0390000000001|6.544700000000008|6.48|2|0|0.3571428571428571|5|4|3|31|2|0.450917622424228|0.2728603456862203|2.418545063199369|-1.319976209171932|0|0|False|1|1
6730|2,2-bis(4-chlorophenyl)acetic acid|O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1|18|281.138|4.209900000000002|37.3|1|1|0.0714285714285714|3|2|2|18|0|0.9145477830904152|0.3453888872273941|1.7506532721457615|-0.4454704122716666|1|0|False|1|1
6731|2-quinolin-2-ylindene-1,3-dione|O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1|21|273.291|3.397600000000001|47.03|3|0|0.0555555555555555|1|4|3|21|0|0.6383289551201906|0.4238362772004198|2.132449673395598|-0.2595128702354523|1|0|True|1|1
6732|2-(2,2-dimethylpropanoyl)indene-1,3-dione|CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O|17|230.263|2.2970000000000006|51.21|3|0|0.3571428571428571|1|2|1|17|0|0.6954072783130925|0.2636539756708836|2.414946581840555|-0.0852021522739294|1|0|True|1|1
6733|2-(3-methylbutanoyl)indene-1,3-dione|CC(C)CC(=O)C1C(=O)c2ccccc2C1=O|17|230.263|2.2970000000000006|51.21|3|0|0.3571428571428571|3|2|1|17|0|0.7484749321567425|0.3057661478485295|2.3404438393656406|0.3139701459739236|1|0|True|1|1
6751|N-acetyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]acetamide|CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C|23|309.3690000000001|4.618240000000004|62.1|4|0|0.2222222222222222|3|2|2|23|0|0.7766413946275292|0.5757215135382253|2.591355157589218|-1.012423593310165|1|0|True|1|1
6752|4-amino-5-hydroxynaphthalene-1-sulfonic acid|Nc1ccc(S(=O)(=O)O)c2cccc(O)c12|16|239.252|1.3743|100.62|4|3|0.0|1|2|2|16|0|0.5151597788599056|0.4848466204343898|2.247357419892161|-0.1321356716770938|1|0|False|1|1
6753|1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene|COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]|19|268.26899999999995|3.1175200000000025|95.51|5|0|0.5|3|1|1|19|0|0.6194580662927647|0.402300040206786|2.5151797127552857|-0.5885758298870263|1|0|False|1|1
6758|(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one|C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1|29|394.4230000000001|3.703300000000002|63.22|6|0|0.3478260869565217|3|5|2|29|6|0.7399961156347875|0.6035044414012264|3.8680421703017807|1.8418037572840424|1|0|False|1|1
6759|7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C|27|376.36900000000014|-1.7235599999999989|161.56|9|5|0.4117647058823529|5|3|1|27|6|0.3284121594560428|0.1537522206127021|3.7905002807051895|0.0654270316076|1|0|False|1|1
6760|4,7,8-trimethoxyfuro[2,3-b]quinoline|COc1ccc2c(OC)c3ccoc3nc2c1OC|19|259.261|3.006800000000001|53.72|5|0|0.2142857142857142|3|3|3|19|0|0.7233029923217835|0.6005570230555642|2.523200225575799|0.8908175681051106|1|0|False|1|1
6761|1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxamide|NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1|27|401.96300000000025|4.530100000000004|49.57000000000001|4|1|0.3809523809523809|5|4|2|27|0|0.7991071066708417|0.7674376124642104|2.2786395713054777|-1.6153462165273893|1|1|False|1|1
6763|phenanthrene-9,10-dione|O=C1C(=O)c2ccccc2-c2ccccc21|16|208.216|2.7326000000000006|34.14|2|0|0.0|0|3|2|16|0|0.6236328777971427|0.2580474393101835|1.4765934636122235|0.075302200053375|1|0|True|1|1
6764|4,7-phenanthroline-5,6-dione|O=C1C(=O)c2ncccc2-c2cccnc21|16|210.192|1.5226000000000002|59.92|4|0|0.0|0|3|2|16|0|0.6183684406756955|0.4148921139081723|2.263684261301508|-0.1339204299723124|1|0|True|1|1
6766|1,2-diphenylbenzene|c1ccc(-c2ccccc2-c2ccccc2)cc1|18|230.31|5.020600000000004|0.0|0|0|0.0|2|3|3|18|0|0.5794896680157823|0.289243312929918|1.0|-0.0699034557083944|0|0|False|1|1
6770|5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene|c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2|24|323.34800000000007|2.799500000000002|40.16|5|0|0.3684210526315789|0|6|2|24|2|0.7454798537214129|0.4486400271541921|3.1655397210632232|1.0699459697416456|1|0|False|1|1
6771|1-amino-3-chloroanthracene-9,10-dione|Nc1cc(Cl)cc2c1C(=O)c1ccccc1C2=O|18|257.676|2.6976000000000004|60.16|3|1|0.0|0|3|2|18|0|0.6300765784886599|0.4556880308764358|2.049071118299606|0.0485595602549055|1|0|True|1|1
6772|2-ethylanthracene-9,10-dione|CCc1ccc2c(c1)C(=O)c1ccccc1C2=O|18|236.27|3.024400000000001|34.14|2|0|0.125|1|3|2|18|0|0.6504723859039158|0.277755903271582|1.7660498151321864|0.0830347731378444|1|0|True|1|1
6773|2-methylanthracene-9,10-dione|Cc1ccc2c(c1)C(=O)c1ccccc1C2=O|17|222.243|2.7704200000000005|34.14|2|0|0.0666666666666666|0|3|2|17|0|0.5857579681776477|0.2618475444246004|1.682769466455941|-0.0106327995866353|1|0|True|1|1
6774|naphtho[2,3-h]quinoline|c1ccc2cc3c(ccc4cccnc43)cc2c1|18|229.282|4.541200000000003|12.89|1|0|0.0|0|4|4|18|0|0.3184166541073734|0.1739037603799544|1.8572179900944776|-0.2515657325464111|1|0|False|1|1
6776|2,6-dihydroxyanthracene-9,10-dione|O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21|18|240.214|1.8732|74.6|4|2|0.0|0|3|2|18|0|0.628686275140444|0.5329731488103799|2.08001727214576|0.6589536193300557|1|0|True|1|1
6780|anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2ccccc21|16|208.216|2.4620000000000006|34.14|2|0|0.0|0|3|2|16|0|0.5683365592539452|0.2573072650599964|1.332040150941916|0.1078275526511875|1|0|True|1|1
6789|2-(1,3,3-trimethylindol-2-ylidene)acetaldehyde|CN1C(=CC=O)C(C)(C)c2ccccc21|15|201.269|2.4968000000000004|20.31|2|0|0.3076923076923077|1|2|1|15|0|0.5136926633310323|0.1675960956173216|2.5366393101735234|0.0171825730000799|1|0|False|1|1
6790|4-aminonaphthalene-1-sulfonic acid|Nc1ccc(S(=O)(=O)O)c2ccccc12|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.8980783345637668|-0.4597368286564334|1|0|False|1|1
6791|4-hydroxynaphthalene-1-sulfonic acid|O=S(=O)(O)c1ccc(O)c2ccccc12|15|224.237|1.7921|74.60000000000001|3|2|0.0|1|2|2|15|0|0.7240300223513081|0.4700177730564496|1.8479620118620783|-0.1568573292132533|1|0|False|1|1
6792|8-hydroxyquinoline-5-sulfonic acid|O=S(=O)(O)c1ccc(O)c2ncccc12|15|225.225|1.1871|87.49000000000001|4|2|0.0|1|2|2|15|0|0.7115197155561584|0.5366631924049041|2.132443062518739|-0.5981540052156533|1|0|False|1|1
6793|5-aminonaphthalene-1-sulfonic acid|Nc1cccc2c(S(=O)(=O)O)cccc12|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.9132618242448167|-0.4351581941603999|1|0|False|1|1
6798|2,4,6-triiodo-3,5-bis(propanoylamino)benzoic acid|CCC(=O)Nc1c(I)c(NC(=O)CC)c(I)c(C(=O)O)c1I|22|641.9690000000002|3.8956000000000017|95.5|3|3|0.3076923076923077|5|1|1|22|0|0.4255537061178119|0.423864835756663|2.758280442207001|-0.3773749533395863|0|0|False|1|1
6799|(5-chloro-2-hydroxyphenyl)-phenylmethanone|O=C(c1ccccc1)c1cc(Cl)ccc1O|16|232.666|3.276600000000001|37.3|2|1|0.0|2|2|2|16|0|0.8072404806771969|0.3627413105571906|1.5434253984252528|-0.5879855161588751|1|0|False|1|1
6800|1,2,3,4,5-pentabromo-6-ethylbenzene|CCc1c(Br)c(Br)c(Br)c(Br)c1Br|13|500.648|6.061500000000001|0.0|0|0|0.25|1|1|1|13|0|0.3247972675571864|0.2112098906720408|2.911829959799036|0.2205536064517153|0|0|False|1|1
6801|(2-hydroxy-4-octoxyphenyl)-(2-hydroxyphenyl)methanone|CCCCCCCCOc1ccc(C(=O)c2ccccc2O)c(O)c1|25|342.43500000000006|5.068100000000006|66.76|4|2|0.3809523809523809|10|2|2|25|0|0.4672428278486354|0.6060395531458487|1.986464887314236|-0.02999983726438|0|0|False|1|1
6805|2-(2,3,6-trichlorophenyl)acetic acid|O=C(O)Cc1c(Cl)ccc(Cl)c1Cl|13|239.485|3.273900000000001|37.3|1|1|0.125|2|1|1|13|0|0.8043459743561524|0.2156314410675812|2.01062662783688|-0.6523882558541538|1|0|False|1|1
6806|3-acetamido-2,4,6-triiodobenzoic acid|CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I|16|556.863|3.157000000000001|66.4|2|2|0.1111111111111111|2|1|1|16|0|0.5503779197082813|0.3546889265154266|2.840911327130696|-0.1834410766518811|0|0|False|1|1
6812|naphthalene-1-sulfonic acid|O=S(=O)(O)c1cccc2ccccc12|14|208.238|2.0865|54.370000000000005|2|1|0.0|1|2|2|14|0|0.7298663675603668|0.3581090009188823|1.6139468578814853|-0.6305737091043071|1|0|False|1|1
6813|2-benzoylbenzoic acid|O=C(O)c1ccccc1C(=O)c1ccccc1|17|226.231|2.615800000000001|54.37|2|1|0.0|3|2|2|17|0|0.8182684799435559|0.4258790246322769|1.4166838895328624|-0.3581953031191647|1|0|False|1|1
6814|2-(4-hydroxybenzoyl)benzoic acid|O=C(O)c1ccccc1C(=O)c1ccc(O)cc1|18|242.23|2.321400000000001|74.6|3|2|0.0|3|2|2|18|0|0.8097930573988897|0.5600212457251669|1.6007049644534526|-0.1104165132353222|1|0|False|1|1
6815|2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol|CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C|28|382.5880000000002|7.241640000000008|40.46|2|2|0.5384615384615384|4|2|2|28|0|0.5847521499983156|0.4911902079541388|2.835126195874466|0.2902307695379643|0|0|False|1|1
6817|5-methylphenazin-1-one|Cn1c2cccc(=O)c-2nc2ccccc21|16|210.236|2.0383|34.89|3|0|0.0769230769230769|0|3|1|16|0|0.5320609434798333|0.2236937891417026|2.216718709462045|-0.7970338933677373|1|0|False|1|1
6821|2-[(3-methylphenyl)carbamoyl]benzoic acid|Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1|19|255.273|2.945520000000001|66.4|2|2|0.0666666666666666|3|2|2|19|0|0.8856631665720405|0.4624898386997589|1.494116868052819|-1.2971646312571372|1|0|False|1|1
6822|6-methoxy-8-nitroquinoline|COc1cc([N+](=O)[O-])c2ncccc2c1|15|204.185|2.1516|65.26|4|0|0.1|2|2|2|15|0|0.5549130433353192|0.473140794514827|2.0311265253973225|-1.227063263301287|1|0|False|1|1
6823|1-[(2,5-dimethylphenyl)diazenyl]naphthalen-2-ol|Cc1ccc(C)c(N=Nc2c(O)ccc3ccccc23)c1|21|276.33900000000006|5.577640000000004|44.95|3|1|0.1111111111111111|2|3|3|21|0|0.6101593506431455|0.5393659207248014|2.257954389662938|-0.5702660667766667|0|0|True|1|1
6824|1-phenyldiazenylnaphthalen-2-amine|Nc1ccc2ccccc2c1N=Nc1ccccc1|19|247.301|4.837400000000002|50.74|3|1|0.0|2|3|3|19|0|0.5110313318713332|0.5394465931686949|2.111038503964078|-0.4847401235137316|1|0|True|1|1
6825|1-(pyridin-2-yldiazenyl)naphthalen-2-ol|Oc1ccc2ccccc2c1N=Nc1ccccn1|19|249.273|4.355800000000002|57.84|4|1|0.0|2|3|3|19|0|0.6859439004528994|0.6464117217035924|2.38473987759045|-0.4564919507256421|1|0|True|1|1
6827|4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol|CCC(c1ccc(O)cc1)C(CC)C(C)c1ccc(O)cc1|22|298.426|5.421300000000005|40.46|2|2|0.4|6|2|2|22|6|0.7470715688696398|0.4757351736951796|3.2338480362259787|0.4316503080538|0|0|False|1|1
6828|1,3-diethyl-1,3-diphenylurea|CCN(C(=O)N(CC)c1ccccc1)c1ccccc1|20|268.36|4.159400000000003|23.550000000000004|1|0|0.2352941176470588|4|2|2|20|0|0.8163956137247435|0.2701583512238668|1.9629627589541911|-0.8874783758979399|1|0|False|1|1
6832|(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane|CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2|23|307.43700000000007|4.417800000000004|12.47|2|0|0.4285714285714285|4|4|2|23|4|0.8289288715670488|0.2944541801196673|3.542128948939596|0.2038574115194391|1|0|False|1|1
6833|N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine|CCN(CC)C(C)C=C(c1cccs1)c1cccs1|19|291.485|4.971600000000004|3.24|3|0|0.375|6|2|2|19|2|0.7259142834120936|0.5394936186938145|3.327975091366953|-0.8282804003836525|1|0|False|1|1
6834|3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine|CN(C)CCC(c1ccc(Br)cc1)c1ccccn1|19|319.246|3.9277000000000015|16.130000000000003|2|0|0.3125|5|2|2|19|2|0.8300542359520315|0.3225964741382869|2.5396417580336195|-1.2369582823517842|1|0|False|1|1
6842|10-methylacridin-10-ium-3,6-diamine;chloride|C[n+]1c2cc(N)ccc2cc2ccc(N)cc21|17|224.287|1.9819|55.92|2|2|0.0714285714285714|0|3|3|17|0|0.3483395143098433|0.3904707963806058|2.652329081840556|0.2165831959781705|1|0|True|1|1
6850|7-aminonaphthalene-1-sulfonic acid|Nc1ccc2cccc(S(=O)(=O)O)c2c1|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.9542295540759616|-0.5234344918046|1|0|False|1|1
6851|7-aminonaphthalene-1,3-disulfonic acid|Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1|19|303.31700000000006|0.9154|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268227|2.320697558909133|-0.4645543040330001|1|0|False|1|1
6852|4-(9H-carbazol-3-ylamino)phenol|Oc1ccc(Nc2ccc3[nH]c4ccccc4c3c2)cc1|21|274.32300000000004|4.770300000000002|48.05|2|3|0.0|2|4|4|21|0|0.4610105580574336|0.3635303839656087|1.850328980233657|-0.1645268616062905|1|0|False|1|1
6856|2-bromodibenzofuran|Brc1ccc2oc3ccccc3c2c1|14|247.091|4.348500000000002|13.14|1|0|0.0|0|3|3|14|0|0.5751815412321097|0.2005913592700762|1.7335421241536757|-0.3708977799720642|1|0|False|1|1
6857|2-(3-butylisoquinolin-1-yl)oxy-N,N-dimethylethanamine|CCCCc1cc2ccccc2c(OCCN(C)C)n1|20|272.39199999999994|3.517800000000002|25.36|3|0|0.4705882352941176|7|2|2|20|0|0.7708783347724064|0.4171277041939816|2.1753797630027734|-0.82005767494492|1|0|False|1|1
6867|7-(dimethylamino)-4-methylchromen-2-one|Cc1cc(=O)oc2cc(N(C)C)ccc12|15|203.241|2.16742|33.45|3|0|0.25|1|2|2|15|0|0.665851824861464|0.3244412677152606|2.0363811488226773|-0.6461181765502666|1|0|False|1|1
6868|7-amino-4-hydroxynaphthalene-2-sulfonic acid|Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1|16|239.252|1.3743|100.62|4|3|0.0|1|2|2|16|0|0.5151597788599056|0.4848466204343898|2.273294808085364|0.032355982704|1|0|False|1|1
6869|(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O|24|350.3960000000001|0.6970999999999998|95.94|5|2|0.4375|5|3|1|24|6|0.759069056624305|0.5497471935143013|3.205930554220343|0.0739194832568166|1|0|False|1|1
6872|2-hydroxy-N-phenylbenzamide|O=C(Nc1ccccc1)c1ccccc1O|16|213.236|2.644500000000001|49.33|2|2|0.0|2|2|2|16|0|0.8052241874500292|0.385249967747936|1.3193374385590335|-1.0084741928487495|1|0|False|1|1
6882|5,7-dinitro-1,2,3-benzoxadiazole|O=[N+]([O-])c1cc([N+](=O)[O-])c2onnc2c1|15|210.105|1.0391999999999997|125.2|7|0|0.0|2|2|2|15|0|0.5347208985013525|0.3733293953726987|3.0994212989164858|-1.262617496347933|1|0|False|1|1
6884|1,3,5-trichloro-2-methoxybenzene|COc1c(Cl)cc(Cl)cc1Cl|11|211.475|3.655400000000001|9.23|1|0|0.1428571428571428|1|1|1|11|0|0.6888148014360819|0.1183885043057739|1.7090761983661942|-0.7159759161887181|1|0|False|1|1
6889|5-bromo-1H-indole-2,3-dione|O=C1Nc2ccc(Br)cc2C1=O|12|226.029|1.5839|46.17|2|1|0.0|0|2|1|12|0|0.6823427782612698|0.2356522206174381|2.1773065963728726|-0.1971713201856499|1|0|False|1|1
6906|1,2,3,4,5-pentabromo-6-methylbenzene|Cc1c(Br)c(Br)c(Br)c(Br)c1Br|12|486.621|5.807520000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.3208671630012448|0.2026395198046241|2.7823266374735613|0.286732010835025|0|0|False|1|1
6909|1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione|O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl|12|232.41|-0.8226|66.0|6|0|0.0|0|1|1|12|0|0.58673601434942|0.2804894449271626|3.6835312528581774|-0.02022400798415|1|0|False|1|1
6911|2,6-ditert-butyl-4-(methoxymethyl)phenol|COCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|18|250.382|4.133600000000004|29.46|2|1|0.625|2|1|1|18|0|0.8546980162399338|0.2478657101152205|2.227390676828035|0.0233860746468555|1|0|False|1|1
6927|3-amino-5-chloro-2-hydroxybenzenesulfonic acid|Nc1cc(Cl)cc(S(=O)(=O)O)c1O|13|223.637|0.8745|100.62|4|3|0.0|1|1|1|13|0|0.3727016173196408|0.3339601839428053|2.405098491267568|-0.6795628955598231|1|0|False|1|1
6928|2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol|CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1|27|368.5610000000001|6.408400000000008|40.46|2|2|0.52|4|2|2|27|0|0.6545195021847904|0.4906676705336027|2.5637733404067777|0.2278993064784074|0|0|False|1|1
6929|2,6-ditert-butyl-4-(hydroxymethyl)phenol|CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O|17|236.355|3.479500000000003|40.46|2|2|0.6|1|1|1|17|0|0.7834026942051237|0.2488108193344776|2.227334202591898|0.4004926770704353|1|0|False|1|1
6930|1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone|CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C|19|258.4049999999999|4.800600000000005|17.07|1|0|0.6111111111111112|2|2|1|19|0|0.6962930273768804|0.1551904663374582|2.525900328139903|0.3498312436694263|1|0|False|1|1
6931|4-nitro-3-(trifluoromethyl)phenol|O=[N+]([O-])c1ccc(O)cc1C(F)(F)F|14|207.107|2.3191999999999995|63.370000000000005|3|1|0.1428571428571428|1|1|1|14|0|0.5672313693058468|0.3207310340616744|2.1887613549229066|-0.8124941406463855|1|0|False|1|1
6933|5-amino-2-chlorobenzenesulfonic acid|Nc1ccc(Cl)c(S(=O)(=O)O)c1|12|207.638|1.1689000000000005|80.39|3|2|0.0|1|1|1|12|0|0.5351970720097762|0.3230040762590546|2.032706325675827|-0.992576363004975|1|0|False|1|1
6935|2-amino-4-chloro-5-methylbenzenesulfonic acid|Cc1cc(S(=O)(=O)O)c(N)cc1Cl|13|221.665|1.47732|80.39|3|2|0.1428571428571428|1|1|1|13|0|0.5560897475312012|0.3297035762901121|2.181554435323513|-1.0578613127126535|1|0|False|1|1
6936|2-amino-5-chloro-4-methylbenzenesulfonic acid|Cc1cc(N)c(S(=O)(=O)O)cc1Cl|13|221.665|1.4773200000000002|80.39|3|2|0.1428571428571428|1|1|1|13|0|0.5560897475312012|0.3297035762901121|2.199504085673162|-0.9714725550719612|1|0|False|1|1
6939|4-acetamido-2-aminobenzenesulfonic acid|CC(=O)Nc1ccc(S(=O)(=O)O)c(N)c1|15|230.245|0.4738999999999998|109.49|4|3|0.125|2|1|1|15|0|0.5051527174718754|0.3513521070328194|2.01062305963232|-1.1798415276452334|1|0|False|1|1
6940|2-bromobenzoic acid|O=C(O)c1ccccc1Br|10|201.01899999999995|2.1473000000000004|37.3|1|1|0.0|1|1|1|10|0|0.755096003854966|0.1910224994437152|1.5383155205216692|-0.54771195407388|1|0|False|1|1
6941|2-iodobenzoic acid|O=C(O)c1ccccc1I|10|248.01899999999995|1.9894|37.3|1|1|0.0|1|1|1|10|0|0.771363830095823|0.2002675028886505|1.755259110265257|-0.7178055063871799|1|0|False|1|1
6948|2,3,5-triiodobenzoic acid|O=C(O)c1cc(I)cc(I)c1I|12|499.811|3.1986000000000008|37.3|1|1|0.0|1|1|1|12|0|0.4760066689644412|0.243019913148414|2.756882504335877|-0.4564054743088166|1|0|False|1|1
6950|2-butan-2-yl-4,6-dinitrophenol|CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O|17|240.215|2.722100000000001|106.51|5|1|0.4|4|1|1|17|2|0.6426558619443419|0.4787479477785759|2.830172799613063|-0.7345888647999824|1|0|False|1|1
6951|2,5-dichloro-3-nitrobenzoic acid|O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl|14|236.01|2.599800000000001|80.44|3|1|0.0|2|1|1|14|0|0.6314904083319581|0.3606765603697682|2.1242690472306|-1.173605197878057|1|0|False|1|1
6952|4-chloro-2,6-dinitrophenol|O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O|14|218.552|1.862|106.51|5|1|0.0|2|1|1|14|0|0.6021769211848343|0.4062345184067177|2.214876739538292|-0.9484105161626428|1|0|False|1|1
6953|2-chloro-1,3,5-trinitrobenzene|O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1|16|247.55|2.0645999999999995|129.42000000000002|6|0|0.0|3|1|1|16|0|0.5933590498652713|0.3366996419072779|2.35831207759974|-1.0160034421790625|1|0|False|1|1
6954|2,4,6-trinitrophenol|O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1|16|229.104|1.1167999999999996|149.65|7|1|0.0|3|1|1|16|0|0.60162696436169|0.325171473991694|2.3040655485190644|-0.6802109733480626|1|0|False|1|1
6959|2,4-dinitrobenzenesulfonic acid|O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1|16|248.172|0.7497|140.65|6|1|0.0|3|1|1|16|0|0.4720690122181492|0.3799703255938647|2.2459488505828524|-1.369831133977875|1|0|False|1|1
6961|benzene-1,2,4,5-tetracarboxylic acid|O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O|18|254.15|0.4794000000000001|149.2|4|4|0.0|4|1|1|18|0|0.6053963568359481|0.287649376617485|1.772583195590684|0.0186931665257888|1|0|False|1|1
6962|4-sulfophthalic acid|O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O|16|246.196|0.3297|128.97|4|3|0.0|3|1|1|16|0|0.6549618912803501|0.3668086821198394|1.8895826216897955|-0.5904709173563625|1|0|False|1|1
6964|4-chlorophthalic acid|O=C(O)c1ccc(Cl)cc1C(=O)O|13|200.577|1.7363999999999995|74.6|2|2|0.0|2|1|1|13|0|0.7626165405458439|0.2842988913803536|1.6020307002350709|-0.6714964626669846|1|0|False|1|1
6965|6-dodecyl-2,2,4-trimethyl-1H-quinoline|CCCCCCCCCCCCc1ccc2c(c1)C(C)=CC(C)(C)N2|25|341.5830000000001|7.757400000000008|12.03|1|1|0.6666666666666666|11|2|1|25|0|0.4054555762577259|0.1592208466881563|2.357218083413912|0.257291000639116|0|0|False|1|1
6966|furo[3,4-f][2]benzofuran-1,3,5,7-tetrone|O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12|16|218.11999999999995|-0.5045999999999998|94.56|6|0|0.0|0|3|3|16|0|0.5041792121874737|0.4292891755114571|2.4903680759564004|0.2229580637755125|1|0|False|1|1
6972|5-bromo-2-hydroxybenzoic acid|O=C(O)c1cc(Br)ccc1O|11|217.018|1.8528999999999995|57.53|2|2|0.0|1|1|1|11|0|0.7540352981218684|0.2611303742222647|1.7152639967746826|-0.1950175969138|1|0|False|1|1
6983|1,2,4-trichloro-5-nitrobenzene|O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl|12|226.446|3.5550000000000006|43.14|2|0|0.0|1|1|1|12|0|0.4173619816787872|0.207014343307187|1.9710239435418333|-1.5262127415724998|1|0|False|1|1
7001|1-bromonaphthalene|Brc1cccc2ccccc12|11|207.07|3.6023000000000014|0.0|0|0|0.0|0|2|2|11|0|0.6185548726384287|0.2286922013977108|1.464352740143385|-0.6609547643900362|1|0|False|1|1
7004|1-iodonaphthalene|Ic1cccc2ccccc12|11|254.07|3.4444000000000017|0.0|0|0|0.0|0|2|2|11|0|0.6314903352896984|0.2402935106150396|1.7377537016818465|-0.7096180145234908|1|0|False|1|1
7009|4-amino-5-hydroxynaphthalene-2,7-disulfonic acid|Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12|20|319.31600000000003|0.6209999999999998|154.98999999999998|6|4|0.0|2|2|2|20|0|0.4634978744728226|0.3656451637289771|2.5841894640304908|0.1545792163140899|1|0|False|1|1
7010|diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium;bromide|CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1|22|306.4699999999999|3.845900000000003|26.3|2|0|0.631578947368421|9|1|1|22|4|0.5115736108433538|0.2169017070094306|3.249018171413981|0.0386391263707045|1|0|False|1|1
7013|N-phenylnaphthalen-1-amine|c1ccc(Nc2cccc3ccccc23)cc1|17|219.287|4.583400000000003|12.03|1|1|0.0|2|3|3|17|0|0.6646509169781277|0.2552911512216626|1.3753425999401043|-0.882487535704553|1|0|False|1|1
7021|3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid|COc1cc(C=CC(=O)O)cc(OC)c1OC|17|238.239|1.8102|64.99000000000001|4|1|0.25|5|1|1|17|0|0.7923496429747787|0.479965129694994|1.8655478527435656|0.5566270339660295|1|0|False|1|1
7022|6-amino-4-hydroxynaphthalene-2-sulfonic acid|Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1|16|239.252|1.3743|100.62|4|3|0.0|1|2|2|16|0|0.5151597788599056|0.4848466204343898|2.244932732951195|-0.0341804630678125|1|0|False|1|1
7024|3,5-dibromo-2-hydroxybenzaldehyde|O=Cc1cc(Br)cc(Br)c1O|11|279.915|2.7297|37.3|2|1|0.0|1|1|1|11|0|0.8029106414255571|0.2502790338464821|2.4134491426632767|0.1469202595988181|1|0|False|1|1
7026|2,4,6-tris[(dimethylamino)methyl]phenol|CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1|19|265.40099999999995|1.577|29.950000000000003|4|1|0.6|6|1|1|19|0|0.8456009129575064|0.4136769172987398|2.4332584819860568|-0.2950049307282263|1|0|True|1|1
7029|2-(diethylamino)-1-phenylpropan-1-one|CCN(CC)C(C)C(=O)c1ccccc1|15|205.301|2.599600000000001|20.31|2|0|0.4615384615384615|5|1|1|15|2|0.6885993839924636|0.2110562906874012|2.3294883473217745|-0.64844030691782|1|0|False|1|1
7030|(4-bromophenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc(Br)cc1|15|261.118|3.680100000000002|17.07|1|0|0.0|2|2|2|15|0|0.7534467678704757|0.219178170813677|1.342367465852217|-0.6150097286753999|1|0|False|1|1
7031|bis[4-(dimethylamino)phenyl]methanone|CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1|20|268.36|3.0496000000000016|23.550000000000004|3|0|0.2352941176470588|4|2|2|20|0|0.7962697212458442|0.3949971846138026|1.713847290885372|-0.5986181803558898|1|0|False|1|1
7032|bis(4-methoxyphenyl)methanone|COc1ccc(C(=O)c2ccc(OC)cc2)cc1|18|242.274|2.934800000000001|35.53|3|0|0.1333333333333333|4|2|2|18|0|0.7731675493197218|0.4227838154048484|1.3457701771231374|-0.2742333555531556|1|0|False|1|1
7033|bis(4-chlorophenyl)methanol|OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1|16|253.128|4.075100000000002|20.23|1|1|0.0769230769230769|2|2|2|16|0|0.8545900951628056|0.2689642165875353|1.6127915522714105|-0.2321664821489437|1|0|False|1|1
7034|bis(4-chlorophenyl)methanone|O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1|16|251.112|4.224400000000002|17.07|1|0|0.0|2|2|2|16|0|0.729885871692436|0.2171368362783301|1.351742321502179|-0.6401648031601875|1|0|False|1|1
7035|[chloro(phenyl)methyl]benzene|ClC(c1ccccc1)c1ccccc1|14|202.684|4.014800000000003|0.0|0|0|0.0769230769230769|2|2|2|14|0|0.6458232055819354|0.2554843110715141|1.513020172934164|-0.0771627989287928|1|0|False|1|1
7050|7-(diethylamino)-4-methylchromen-2-one|CCN(CC)c1ccc2c(C)cc(=O)oc2c1|17|231.295|2.947620000000001|33.45|3|0|0.3571428571428571|3|2|2|17|0|0.7614050902888262|0.390524112577174|2.1146826211204246|-0.7791678600294117|1|0|False|1|1
7065|1,3,5-triphenyl-1,3,5-triazinane|c1ccc(N2CN(c3ccccc3)CN(c3ccccc3)C2)cc1|24|315.4200000000001|4.392300000000003|9.72|3|0|0.1428571428571428|3|4|3|24|0|0.7094335599146704|0.3563442374898314|1.6888975991275856|-0.3788552195907959|1|0|False|1|1
7066|N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine|CN(C)CCN(Cc1ccsc1)c1ccccn1|18|261.394|2.7113000000000005|19.37|4|0|0.3571428571428571|6|2|2|18|0|0.7967911857797698|0.449723963108418|2.3600015206664704|-2.236795930605384|1|0|False|1|1
7068|3-hydroxy-N-[4-[4-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]naphthalene-2-carboxamide|COc1cc(-c2ccc(NC(=O)c3cc4ccccc4cc3O)c(OC)c2)ccc1NC(=O)c1cc2ccccc2cc1O|44|584.6280000000003|7.593000000000006|117.12000000000002|6|4|0.0555555555555555|7|6|6|44|0|0.153595135330236|0.3343831069583935|2.3868510373348766|-0.4214271632891362|0|1|False|1|1
7069|1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene|COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O|22|296.282|3.305400000000001|77.32|6|0|0.125|5|2|2|22|0|0.6261606368107588|0.6032318332846495|2.73536157058626|-0.2995979860033408|1|0|False|1|1
7070|4-(4-amino-3-chlorophenyl)-2-chloroaniline|Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl|16|253.132|3.8248000000000015|52.04|2|2|0.0|1|2|2|16|0|0.7586739279140474|0.3815186465868674|1.960748475348332|-0.484101398363925|1|0|False|1|1
7071|4-(3,4-diaminophenyl)benzene-1,2-diamine|Nc1ccc(-c2ccc(N)c(N)c2)cc1N|16|214.272|1.6824|104.08|4|4|0.0|1|2|2|16|0|0.5419332134305994|0.3668577519948218|2.0921330356991863|-0.1968671331712375|0|0|False|1|1
7072|1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene|Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O|20|264.284|3.9050400000000014|58.86|4|0|0.125|3|2|2|20|0|0.6230556988229641|0.5426418456827974|2.8665905206661613|-0.4812727844303898|1|0|False|1|1
7074|2-chloro-4-phenylphenol|Oc1ccc(-c2ccccc2)cc1Cl|14|204.656|3.712600000000001|20.23|1|1|0.0|1|2|2|14|0|0.7509633308761205|0.2380237769118756|1.4569963549229072|-0.35201180827395|1|0|False|1|1
7076|1,3-diphenylbenzene|c1ccc(-c2cccc(-c3ccccc3)c2)cc1|18|230.31|5.020600000000004|0.0|0|0|0.0|2|3|3|18|0|0.5794896680157823|0.289243312929918|1.0268896615884555|-0.32367923162245|0|0|False|1|1
7077|2-(2-benzylphenoxy)-N,N-dimethylethanamine|CN(C)CCOc1ccccc1Cc1ccccc1|19|255.361|3.217800000000002|12.47|2|0|0.2941176470588235|6|2|2|19|0|0.7855675225865354|0.2865493025521102|1.6364956568112312|-0.7163270098141051|1|0|False|1|1
7078|N-(2-methoxyphenyl)-3-oxobutanamide|COc1ccccc1NC(=O)CC(C)=O|15|207.229|1.6127999999999998|55.4|3|1|0.2727272727272727|4|1|1|15|0|0.7629861558613206|0.3781631332314159|1.618041561580652|-0.9969469433183664|1|0|False|1|1
7079|N-(2-methoxyphenyl)-3-oxo-3-phenylpropanamide|COc1ccccc1NC(=O)CC(=O)c1ccccc1|20|269.29999999999995|2.9067000000000016|55.4|3|1|0.125|5|2|2|20|0|0.6704115231995058|0.5946225632356781|1.5691028399258506|-0.9611815309041248|1|0|False|1|1
7080|tetracene|c1ccc2cc3cc4ccccc4cc3cc2c1|18|228.294|5.146200000000003|0.0|0|0|0.0|0|4|4|18|0|0.3651778128862645|0.2283774667001771|1.3413163209242107|-0.0525633173228111|0|0|False|1|1
7081|2,7-dimethylacridine-3,6-diamine|Cc1cc2cc3cc(C)c(N)cc3nc2cc1N|18|237.306|3.1692400000000003|64.92999999999999|3|2|0.1333333333333333|0|3|3|18|0|0.4659624892789388|0.5047032224566709|2.3996917336842234|-0.4338499216973944|1|0|False|1|1
7082|2-(trifluoromethyl)-10H-phenothiazine|FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2|18|267.27500000000003|4.9136000000000015|12.03|2|1|0.0769230769230769|0|3|2|18|0|0.6205172349809229|0.2615570428454903|2.2133131635484755|-1.4024265912473557|1|0|False|1|1
7083|(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;chloride|Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N|19|270.381|2.32352|41.92|3|1|0.2|0|3|1|19|0|0.3868471960169314|0.2991709876229483|2.8612678114490464|-1.2994472026856103|1|0|False|1|1
7084|(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium|Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N|19|270.381|2.32352|41.92|3|1|0.2|0|3|1|19|0|0.3868471960169314|0.2991709876229483|2.8612678114490464|-1.2994472026856103|1|0|False|1|1
7085|[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;chloride|CN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1|20|267.352|2.6354000000000006|19.39|2|0|0.2352941176470588|1|3|1|20|0|0.4985765090589617|0.1781214676448703|2.6072372239628674|-0.2261790568661351|1|0|False|1|1
7086|[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium|CN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1|20|267.352|2.6354000000000006|19.39|2|0|0.2352941176470588|1|3|1|20|0|0.4985765090589617|0.1781214676448703|2.6072372239628674|-0.2261790568661351|1|0|False|1|1
7087|4-(6-methyl-1,3-benzothiazol-2-yl)aniline|Cc1ccc2nc(-c3ccc(N)cc3)sc2c1|17|240.331|3.853920000000002|38.91|3|1|0.0714285714285714|1|3|3|17|0|0.6559923549408447|0.4652570752734141|1.8419450747761927|-1.9305434857457413|1|0|False|1|1
7088|2-chloro-10H-phenothiazine|Clc1ccc2c(c1)Nc1ccccc1S2|15|233.723|4.548200000000001|12.03|2|1|0.0|0|3|2|15|0|0.6115324449129056|0.252139806691475|2.0699652866360854|-1.3832604273350932|1|0|False|1|1
7089|7-hydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2ccc(O)cc2c1|15|224.237|1.7921|74.60000000000001|3|2|0.0|1|2|2|15|0|0.7240300223513081|0.4700177730564496|1.9362531938508225|-0.0440474891095666|1|0|False|1|1
7098|N-benzyl-N-ethylaniline|CCN(Cc1ccccc1)c1ccccc1|16|211.308|3.7131000000000025|3.24|1|0|0.2|4|2|2|16|0|0.744779946368489|0.3257111555587522|1.461185136559461|-1.249708949755181|1|0|False|1|1
7099|acridine-3,6-diamine|Nc1ccc2cc3ccc(N)cc3nc2c1|16|209.252|2.5524000000000004|64.93|3|2|0.0|0|3|3|16|0|0.4414472626928828|0.4876638558983603|2.0591163683249203|-0.4442635809053937|1|0|False|1|1
7101|1-bromo-4-phenylbenzene|Brc1ccc(-c2ccccc2)cc1|13|233.108|4.116100000000003|0.0|0|0|0.0|1|2|2|13|0|0.6945848540367182|0.2453792715609876|1.1932219362436438|-0.5988058898644693|1|0|False|1|1
7105|2,5-diphenyl-1,3-oxazole|c1ccc(-c2cnc(-c3ccccc3)o2)cc1|17|221.259|4.008600000000002|26.03|2|0|0.0|2|3|3|17|0|0.653102996433261|0.3039629481101537|1.640914545641463|-0.8359765579244354|1|0|False|1|1
7109|thianthrene|c1ccc2c(c1)Sc1ccccc1S2|14|216.33|4.302400000000001|0.0|2|0|0.0|0|3|2|14|0|0.5491645828266539|0.3081029980081733|2.0028958650386883|-0.5049239976700072|1|0|False|1|1
7110|1-bromo-4-(4-bromophenyl)benzene|Brc1ccc(-c2ccc(Br)cc2)cc1|14|312.004|4.878600000000002|0.0|0|0|0.0|1|2|2|14|0|0.7039554996532117|0.2670019260024632|1.2386237771266|-0.4185619570615072|1|0|False|1|1
7115|1,4-diphenylbenzene|c1ccc(-c2ccc(-c3ccccc3)cc2)cc1|18|230.31|5.020600000000004|0.0|0|0|0.0|2|3|3|18|0|0.5794896680157823|0.289243312929918|1.0|-0.2102633161415611|0|0|False|1|1
7116|6-aminonaphthalene-2-sulfonic acid|Nc1ccc2cc(S(=O)(=O)O)ccc2c1|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.905622799854573|-0.6344686298572133|1|0|False|1|1
7117|6-hydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2cc(O)ccc2c1|15|224.237|1.7921|74.60000000000001|3|2|0.0|1|2|2|15|0|0.7240300223513081|0.4700177730564496|1.8901286159896564|-0.1109406604111666|1|0|False|1|1
7126|(2-methoxyanilino)methanesulfonic acid|COc1ccccc1NCS(=O)(=O)O|14|217.246|0.9524|75.63|4|2|0.25|4|1|1|14|0|0.7343194923643634|0.4614562270249511|1.978294755732625|-0.7040145220510355|1|0|False|1|1
7132|2-dodecylisoquinolin-2-ium;bromide|CCCCCCCCCCCC[n+]1ccc2ccccc2c1|22|298.494|6.048200000000007|3.88|0|0|0.5714285714285714|11|2|2|22|0|0.3511065292456069|0.2466259111450952|2.210640990322851|0.0420194161135727|0|0|False|1|1
7133|2-dodecylisoquinolin-2-ium|CCCCCCCCCCCC[n+]1ccc2ccccc2c1|22|298.494|6.048200000000007|3.88|0|0|0.5714285714285714|11|2|2|22|0|0.3511065292456069|0.2466259111450952|2.210640990322851|0.0420194161135727|0|0|False|1|1
7141|4-(naphthalen-2-ylamino)phenol|Oc1ccc(Nc2ccc3ccccc3c2)cc1|18|235.28600000000003|4.289000000000002|32.26|2|2|0.0|2|3|3|18|0|0.6493162984990817|0.3922011741203775|1.5713434376029465|-0.3614737035909778|1|0|False|1|1
7142|1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine|c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1|28|360.4600000000001|7.480200000000004|24.06|2|2|0.0|4|5|5|28|0|0.3469821928113897|0.3393375226423235|1.5383764627554974|-0.4173551611720572|0|0|False|1|1
7145|1,2-dibromoethylbenzene|BrCC(Br)c1ccccc1|10|263.96|3.517500000000002|0.0|0|0|0.25|2|1|1|10|2|0.7166938223823025|0.1922758588316742|2.603830129902565|0.04142774237039|1|0|False|1|1
7153|2-(4-chloro-2-methylphenoxy)propanoic acid|Cc1cc(Cl)ccc1OC(C)C(=O)O|14|214.648|2.5003199999999994|46.53|2|1|0.3|3|1|1|14|2|0.8411298229292858|0.2864023949556603|2.181910891538731|-1.1231238330212854|1|0|False|1|1
7156|N-(2-chlorophenyl)-3-oxobutanamide|CC(=O)CC(=O)Nc1ccccc1Cl|14|211.648|2.2576|46.17|2|1|0.2|3|1|1|14|0|0.7799805215565466|0.2841108298500885|1.6517149986476038|-1.4513937090707711|1|0|False|1|1
7158|2-(2,4,5-trichlorophenoxy)propanoic acid|CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O|15|269.511|3.4987000000000013|46.53|2|1|0.2222222222222222|3|1|1|15|2|0.8543653385157546|0.3056382844953979|2.3948527577706127|-0.9245396820602666|1|0|False|1|1
7159|[1,3]dithiolo[4,5-b]quinoxaline-2-thione|S=c1sc2nc3ccccc3nc2s1|14|236.34600000000003|3.6354900000000008|25.78|5|0|0.0|0|3|3|14|0|0.5573070517115977|0.4053675207048469|2.6249473774369783|-1.1907048420125783|1|0|False|1|1
7162|4-(2,4,5-trichlorophenoxy)butanoic acid|O=C(O)CCCOc1cc(Cl)c(Cl)cc1Cl|16|283.538|3.8904000000000014|46.53|2|1|0.3|5|1|1|16|0|0.6584952413207199|0.3357512482424801|1.8543552732016424|-0.7114307341537311|1|0|False|1|1
7181|4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide|CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1|18|284.366|1.4835|97.97|6|2|0.2|4|2|2|18|0|0.8286966480269257|0.6709095450196354|2.158270195222686|-2.339157411983083|1|0|False|1|1
7189|1,3-diphenylprop-2-en-1-one|O=C(C=Cc1ccccc1)c1ccccc1|16|208.26|3.5827000000000018|17.07|1|0|0.0|3|2|2|16|0|0.5562298197848601|0.2240595835805406|1.456176953253406|-0.0382193837772249|1|0|False|1|1
7204|2-(4-chloro-2-methylphenoxy)acetic acid|Cc1cc(Cl)ccc1OCC(=O)O|13|200.621|2.11182|46.53|2|1|0.2222222222222222|3|1|1|13|0|0.8131158175997405|0.2810054920886041|1.5951083214373971|-1.257701625792192|1|0|False|1|1
7205|2-(4-chloro-2-methylphenyl)sulfanylacetic acid|Cc1cc(Cl)ccc1SCC(=O)O|13|216.689|2.82512|37.3|2|1|0.2222222222222222|3|1|1|13|0|0.7899716379062345|0.2719406888698125|1.90208546429454|-1.6998195668186766|1|0|False|1|1
7207|4-(4-chloro-2-methylphenoxy)butanoic acid|Cc1cc(Cl)ccc1OCCCC(=O)O|15|228.67499999999995|2.8920200000000005|46.53|2|1|0.3636363636363636|5|1|1|15|0|0.7886629905263892|0.3151325574001868|1.6468111675844028|-0.8433470999822333|1|0|False|1|1
7210|2-[2-[(2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol|CC(CN=Cc1ccccc1O)N=Cc1ccccc1O|21|282.343|3.024300000000001|65.18|4|2|0.1764705882352941|5|2|2|21|2|0.8278210241100428|0.731193526504271|3.2233428451976813|-0.1137489499568429|1|0|False|1|1
7228|N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine|CC(C)N(Sc1nc2ccccc2s1)C(C)C|17|266.43500000000006|4.422200000000004|16.130000000000003|4|0|0.4615384615384615|4|2|2|17|0|0.7619697003174577|0.4242193216060086|2.7960312299583965|-1.5038972876244354|1|0|False|1|1
7230|N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine|CC(C)(C)NSc1nc2ccccc2s1|15|238.38100000000003|3.691500000000002|24.92|4|1|0.3636363636363636|2|2|2|15|0|0.8076736500701167|0.472642155824|2.6950364155072126|-1.65026939024106|1|0|False|1|1
7231|4-(1,3-benzothiazol-2-yldisulfanyl)morpholine|c1ccc2sc(SSN3CCOCC3)nc2c1|17|284.431|3.283800000000002|25.36|6|0|0.3636363636363636|3|3|2|17|0|0.636187304337893|0.4369352927155656|2.855648482293045|-1.6371597519550651|1|0|False|1|1
7232|N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine|c1ccc2sc(SNC3CCCCC3)nc2c1|17|264.4189999999999|4.2257000000000025|24.92|4|1|0.4615384615384615|3|3|2|17|0|0.8399410248536084|0.5257500707192919|2.47839237369576|-1.2711828982082705|1|0|False|1|1
7270|1,2,4,5-tetrachlorobenzene|Clc1cc(Cl)c(Cl)cc1Cl|10|215.894|4.3002|0.0|0|0|0.0|0|1|1|10|0|0.5666155547825669|0.1635307836414358|1.4760824110319462|-0.64291379772101|1|0|False|1|1
7306|2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol|Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O|25|358.54700000000014|6.460840000000007|40.46|3|2|0.4545454545454545|2|2|2|25|0|0.6468828904092667|0.523312401347541|2.589295417485106|-0.165722537812184|0|0|False|1|1
7308|2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol|Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C|25|358.54700000000014|6.4608400000000055|40.46|3|2|0.4545454545454545|2|2|2|25|0|0.6468828904092668|0.523312401347541|2.7144923405620283|-0.0294323117708239|0|0|False|1|1
7310|2-chloro-5-nitrobenzenesulfonic acid|O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1|14|237.62|1.4949|97.51|4|1|0.0|2|1|1|14|0|0.4774306317897792|0.4042481956735944|2.0239459703075227|-1.7387417338978577|1|0|False|1|1
7311|2,4-ditert-butylphenol|CC(C)(C)c1ccc(O)c(C(C)(C)C)c1|15|206.32899999999995|3.987200000000003|20.23|1|1|0.5714285714285714|0|1|1|15|0|0.6802500634680616|0.1620556045902535|2.015494252407155|-0.0642584642199733|1|0|False|1|1
7315|2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid|CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O|17|571.9180000000001|3.8593000000000015|57.53|2|2|0.3636363636363636|4|1|1|17|2|0.540037962887496|0.3921445234550328|3.496478044368306|0.4050405747545412|0|0|False|1|1
7320|4-chloro-3-nitrobenzoic acid|O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1|13|201.565|1.9464|80.44|3|1|0.0|2|1|1|13|0|0.585764651799086|0.3453487322094821|1.7122705192395955|-1.5912023808497615|1|0|False|1|1
7322|2-hydroxy-5-sulfobenzoic acid|O=C(O)c1cc(S(=O)(=O)O)ccc1O|14|218.186|0.3371|111.9|4|3|0.0|2|1|1|14|0|0.6167337404257873|0.3440008386135563|1.901442124153677|-0.3755173015288428|1|0|False|1|1
7324|4-chloro-3-nitrobenzenesulfonamide|NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1|14|236.636|0.8956000000000002|103.3|4|1|0.0|2|1|1|14|0|0.6083339633863757|0.3943433449428272|1.924561354922908|-2.465496890135108|1|0|False|1|1
7329|4-chloro-2-(5-chloro-2-hydroxyphenyl)sulfanylphenol|Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O|17|287.16700000000003|4.555800000000003|40.46|3|2|0.0|2|2|2|17|0|0.850506117985562|0.4893240659267193|2.2190295932971864|-0.4364115918487705|1|0|False|1|1
7330|2,2-dichloro-N-[(2,4-dichlorophenyl)methyl]-N-(2-hydroxyethyl)acetamide|O=C(C(Cl)Cl)N(CCO)Cc1ccc(Cl)cc1Cl|18|331.02600000000007|3.118000000000001|40.540000000000006|2|1|0.3636363636363636|5|1|1|18|0|0.8425653894599149|0.3391886531169986|2.3457750413765286|-1.3470617223951389|1|0|False|1|1
7331|4-methoxy-3-nitro-N-phenylbenzamide|COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]|20|272.26000000000005|2.855700000000001|81.47|4|1|0.0714285714285714|4|2|2|20|0|0.6849934340112487|0.7024512258212062|1.550978432754075|-1.6647532849005255|1|0|False|1|1
7332|N-(2,4-dimethylphenyl)-2-oxobutanamide|CCC(=O)C(=O)Nc1ccc(C)cc1C|15|205.257|2.2210400000000003|46.17|2|1|0.3333333333333333|3|1|1|15|0|0.7689217443289819|0.282291399895032|1.8642211957269943|-1.50345742771232|1|0|False|1|1
7333|1,2-bis(2-methylphenyl)guanidine|Cc1ccccc1N=C(N)Nc1ccccc1C|18|239.322|3.361740000000001|50.41|1|2|0.1333333333333333|2|2|2|18|0|0.6233245897679535|0.3338599270336871|1.9283430278018687|-1.2108527540110223|1|0|False|1|1
7340|2-methyl-4-[(2-methylphenyl)diazenyl]aniline|Cc1cc(N=Nc2ccccc2C)ccc1N|17|225.295|4.301040000000003|50.74|3|1|0.1428571428571428|2|2|2|17|0|0.6008050688597392|0.479237045501843|2.2487540818405574|-1.0949486587267998|1|0|True|1|1
7387|3-nitrobenzenesulfonic acid|O=[N+]([O-])c1cccc(S(=O)(=O)O)c1|13|203.175|0.8415000000000001|97.51|4|1|0.0|2|1|1|13|0|0.4359959731213461|0.3850146409004638|1.8743886187871064|-1.6526626716817694|1|0|False|1|1
7388|benzene-1,3-disulfonic acid|O=S(=O)(O)c1cccc(S(=O)(=O)O)c1|14|238.242|0.1800000000000003|108.74|4|2|0.0|2|1|1|14|0|0.7112092811623257|0.3892510797664075|1.9891190472305984|-0.6624846378405713|1|0|False|1|1
7429|2,6-dibromo-4-nitrophenol|O=[N+]([O-])c1cc(Br)c(O)c(Br)c1|12|296.902|2.8254|63.370000000000005|3|1|0.0|1|1|1|12|0|0.6400823746932917|0.3540957684062029|2.273236350489724|-0.6810273771563334|1|0|False|1|1
7430|2,6-dichloro-4-nitroaniline|Nc1c(Cl)cc([N+](=O)[O-])cc1Cl|12|207.016|2.4838000000000005|69.16|3|1|0.0|1|1|1|12|0|0.43642666972218|0.3243939197596101|2.14669143733836|-1.4392265411680585|1|0|False|1|1
7433|3,5-dinitrobenzoic acid|O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1|15|212.117|1.2011999999999998|123.58|5|1|0.0|3|1|1|15|0|0.5923677440348533|0.4136804474382037|2.014837260815751|-0.6920729392439335|1|0|False|1|1
7434|1,3,5-trinitrobenzene|O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1|15|213.105|1.4111999999999998|129.42000000000002|6|0|0.0|3|1|1|15|0|0.5505319005093066|0.3212114726558417|2.079088156046764|-0.7346202197565332|1|0|False|1|1
7448|2-chloro-4-nitrobenzoic acid|O=C(O)c1ccc([N+](=O)[O-])cc1Cl|13|201.565|1.9464|80.44|3|1|0.0|2|1|1|13|0|0.585764651799086|0.3453487322094821|1.7637659943527169|-1.5613154029022154|1|0|False|1|1
7454|2-bromo-1-(4-bromophenyl)ethanone|O=C(CBr)c1ccc(Br)cc1|11|277.943|3.0267000000000017|17.07|1|0|0.125|2|1|1|11|0|0.5999490968087596|0.1573359606715486|1.8293803362972303|-0.717821926592091|1|0|False|1|1
7496|1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene|O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1|20|308.34000000000003|4.302400000000002|86.28|6|0|0.0|5|2|2|20|0|0.4646756162554539|0.609676605895849|2.278489668507749|-0.71017859265715|1|0|False|1|1
7535|benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium;chloride|CCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1|26|361.5940000000001|5.300100000000005|29.1|1|1|0.6956521739130435|15|1|1|26|0|0.33320549665636|0.200994057065704|2.2867159759501483|-0.1822773680524538|0|0|False|1|1
7536|benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium|CCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1|26|361.5940000000001|5.300100000000005|29.1|1|1|0.6956521739130435|15|1|1|26|0|0.33320549665636|0.200994057065704|2.2867159759501483|-0.1822773680524538|0|0|False|1|1
7539|1,2,3-triphenylguanidine|c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1|22|287.36600000000004|4.8983000000000025|36.42|1|2|0.0|3|3|3|22|0|0.5308169285977582|0.3854755632530653|1.7655640456633002|-0.8206186198871861|1|0|False|1|1
7541|4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(Nc2ccccc2Cl)n1|16|275.526|3.575400000000001|50.7|4|1|0.0|2|2|2|16|0|0.9099887030274098|0.5852493379133048|2.070382321502178|-1.4684363385956123|1|0|False|1|1
7542|2-(3-chlorophenoxy)propanoic acid|CC(Oc1cccc(Cl)c1)C(=O)O|13|200.621|2.1918999999999995|46.53|2|1|0.2222222222222222|3|1|1|13|2|0.8138038537145824|0.2813275527921754|2.113150293455659|-1.4533979931707148|1|0|False|1|1
7543|4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline|Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl|17|267.159|3.7486000000000015|52.04|2|2|0.0769230769230769|2|2|2|17|0|0.8139845118842203|0.4158234694424652|2.035282293788182|-0.3837052933779882|1|0|True|1|1
7545|3-chloro-N-phenylaniline|Clc1cccc(Nc2ccccc2)c1|14|203.67200000000005|4.0836000000000015|12.03|1|1|0.0|2|2|2|14|0|0.7756288634739131|0.2283418844945179|1.3334186719960766|-1.3691570564707924|1|0|False|1|1
7547|1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea|O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1|19|315.587|5.290800000000001|41.13|1|2|0.0|2|2|2|19|0|0.7763463610501175|0.3445194580723556|1.5257357359773491|-1.7606319075951056|0|0|False|1|1
7548|N-phenyl-3-(trifluoromethyl)aniline|FC(F)(F)c1cccc(Nc2ccccc2)c1|17|237.224|4.449000000000002|12.03|1|1|0.0769230769230769|2|2|2|17|0|0.8131982019920594|0.2366040199257082|1.556472351071326|-1.359655457242829|1|0|False|1|1
7552|2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole|COc1cc(CC2=NCCN2)cc(OC)c1OC|18|250.298|1.2566|52.08|5|1|0.4615384615384615|5|2|1|18|0|0.8543824701138589|0.4778052506065149|2.384207281195536|0.2271579211046332|1|0|False|1|1
7555|2,4,6-tris(prop-2-enoxy)-1,3,5-triazine|C=CCOc1nc(OCC=C)nc(OCC=C)n1|18|249.27|1.5659999999999998|66.36|6|0|0.25|9|1|1|18|0|0.6187254441613326|0.3408131087166194|2.94979172772263|-0.3525338453538278|1|0|False|1|1
7565|1-bromo-4-phenoxybenzene|Brc1ccc(Oc2ccccc2)cc1|14|249.107|4.241400000000002|9.23|1|0|0.0|2|2|2|14|0|0.7728698187203585|0.1871088752871504|1.3007349946977662|-0.6919709240687928|1|0|False|1|1
7566|4-(4-nitrophenyl)sulfanylaniline|Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1|17|246.29100000000005|3.3282000000000016|69.16|4|1|0.0|3|2|2|17|0|0.5120585654200068|0.6478743689885335|1.9397194664559407|-1.1836920246525116|1|0|False|1|1
7567|4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline|CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1|19|254.377|3.4094000000000024|6.48|2|0|0.2941176470588235|4|2|2|19|0|0.8247243489656199|0.2072547453343942|1.664730760726874|-0.4856632356599947|1|0|True|1|1
7568|1-nitro-4-(4-nitrophenoxy)benzene|O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1|19|260.205|3.295300000000002|95.51|5|0|0.0|4|2|2|19|0|0.6202843417024221|0.5943810125099952|1.711357796935257|-0.7580992967156316|1|0|False|1|1
7570|1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene|O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1|19|250.257|3.212000000000001|58.86|4|0|0.0666666666666666|4|2|2|19|0|0.6175396394516202|0.5617051526416728|2.581787684783258|-0.3696595480867369|1|0|False|1|1
7571|4-methoxy-N-(4-methoxyphenyl)aniline|COc1ccc(Nc2ccc(OC)cc2)cc1|17|229.279|3.447400000000002|30.49|3|1|0.1428571428571428|4|2|2|17|0|0.8706170092768505|0.480487474811097|1.33232749235861|-0.5193381831037588|1|0|False|1|1
7573|1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine|CC(C)Nc1ccc(Nc2ccccc2)cc1|17|226.323|4.250500000000002|24.06|2|2|0.2|4|2|2|17|0|0.8139701718558744|0.3758083359561976|1.5600373824685008|-0.8848989139783177|1|0|True|1|1
7574|N-phenyl-4-propan-2-yloxyaniline|CC(C)Oc1ccc(Nc2ccccc2)cc1|17|227.307|4.217400000000002|21.26|2|1|0.2|4|2|2|17|0|0.8440555413656983|0.3613998847438273|1.4632697215579815|-1.0344548942803176|1|0|False|1|1
7575|N-phenyl-4-phenyldiazenylaniline|c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1|21|273.33900000000006|5.845600000000004|36.75|3|1|0.0|4|3|3|21|0|0.5949701499582529|0.5805531338657693|1.817243836446739|-0.8310083690117664|0|0|True|1|1
7576|1-chloro-4-[(4-chlorophenyl)methyl]benzene|Clc1ccc(Cc2ccc(Cl)cc2)cc1|15|237.129|4.584200000000003|0.0|0|0|0.0769230769230769|2|2|2|15|0|0.7163650268569977|0.2647594938884614|1.2892128303147403|-0.49985831473234|1|0|False|1|1
7578|4-(4-chlorophenoxy)aniline|Nc1ccc(Oc2ccc(Cl)cc2)cc1|15|219.671|3.714500000000002|35.25|2|1|0.0|2|2|2|15|0|0.7818306682668323|0.3535014598801307|1.454064066925563|-0.6609599515923867|1|0|True|1|1
7579|4-(4-aminophenoxy)aniline|Nc1ccc(Oc2ccc(N)cc2)cc1|15|200.241|2.643300000000001|61.27|3|2|0.0|2|2|2|15|0|0.7323874464203445|0.4885611817064297|1.5572196281680473|-0.2134511413603199|1|0|True|1|1
7584|2-benzylideneheptan-1-ol|CCCCCC(=Cc1ccccc1)CO|15|204.313|3.642600000000003|20.23|1|1|0.4285714285714285|6|1|1|15|0|0.7012921503659537|0.2129150151026878|2.0923685391974765|0.7541666838421668|1|0|False|1|1
7585|2-benzylideneoctanal|CCCCCCC(C=O)=Cc1ccccc1|16|216.324|4.239300000000004|17.07|1|0|0.4|7|1|1|16|0|0.3783149204846917|0.1742229036877811|2.1407665355490018|0.6092158503354125|1|0|False|1|1
7586|2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane|c1cc(OCC2CO2)cc(OCC2CO2)c1|16|222.23999999999995|1.2417999999999998|43.52|4|0|0.5|6|3|1|16|4|0.6791650908713383|0.3615485342368178|2.8164973029534828|-0.1443846999021312|1|0|False|1|1
7587|N-(4-chlorophenyl)-3-oxobutanamide|CC(=O)CC(=O)Nc1ccc(Cl)cc1|14|211.648|2.2576|46.17|2|1|0.2|3|1|1|14|0|0.7799805215565466|0.2841108298500885|1.590310950064607|-1.3485742402756995|1|0|False|1|1
7588|N,N'-bis(4-ethoxyphenyl)ethanimidamide|CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1|22|298.386|4.646000000000004|42.85|3|1|0.2777777777777778|6|2|2|22|0|0.6234727931559221|0.5845502353802049|2.036268412131811|-0.8574510201600862|1|0|False|1|1
7589|1-N,4-N-di(butan-2-yl)benzene-1,4-diamine|CCC(C)Nc1ccc(NC(C)CC)cc1|16|220.36|4.107400000000003|24.06|2|2|0.5714285714285714|6|1|1|16|4|0.7536559188246064|0.2732458680289724|2.6048632196454875|-0.8134282131437124|1|0|False|1|1
7593|1,3-diphenylpropan-2-one|O=C(Cc1ccccc1)Cc1ccccc1|16|210.276|3.040900000000001|17.07|1|0|0.1333333333333333|4|2|2|16|0|0.7576756860336601|0.2359485170252941|1.3970479843499677|-0.1188095332334999|1|0|False|1|1
7594|1,2-diphenylguanidine|NC(=Nc1ccccc1)Nc1ccccc1|16|211.268|2.744900000000001|50.41|1|2|0.0|2|2|2|16|0|0.59243541312872|0.3228167145105602|1.7442682789489865|-0.9736723661311624|1|0|False|1|1
7595|1,3-diphenylurea|O=C(Nc1ccccc1)Nc1ccccc1|16|212.252|3.3306000000000013|41.13|1|2|0.0|2|2|2|16|0|0.7871951869249773|0.3080953171662817|1.1961285080815571|-1.0658644299023123|1|0|False|1|1
7619|4-(1,3-benzothiazol-2-ylsulfanyl)morpholine|c1ccc2sc(SN3CCOCC3)nc2c1|16|252.36399999999995|2.6356|25.36|5|0|0.3636363636363636|2|3|2|16|0|0.7672832252756947|0.4157445225762334|2.5735821291944863|-1.817521510373069|1|0|False|1|1
7638|4-phenylmethoxyphenol|Oc1ccc(OCc2ccccc2)cc1|15|200.237|2.9712000000000014|29.46|2|1|0.0769230769230769|3|2|2|15|0|0.8248951292816564|0.3570633212916637|1.2957922097130066|-0.1887466372012733|1|0|False|1|1
7639|1-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzene|Clc1ccc(CSc2ccc(Cl)cc2)cc1|16|269.196|5.285700000000003|0.0|1|0|0.0769230769230769|3|2|2|16|0|0.682409127176684|0.3286189304715506|1.543389278023918|-1.3657535262093814|0|0|False|1|1
7640|4-[(4-aminophenyl)diazenyl]phenol|Nc1ccc(N=Nc2ccc(O)cc2)cc1|16|213.24000000000004|3.389800000000001|70.97|4|2|0.0|2|2|2|16|0|0.5924798721303572|0.5884061698993079|2.176607003776427|-0.0931482196581125|1|0|True|1|1
7683|N-(4-bromophenyl)acetamide|CC(=O)Nc1ccc(Br)cc1|11|214.062|2.4075|29.1|1|1|0.125|1|1|1|11|0|0.7634923555638264|0.1826751644801619|1.3665957209126152|-1.4765464429684363|1|0|False|1|1
7686|2-(4-nitroanilino)-2-oxoacetic acid|O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1|15|210.145|0.6178999999999997|109.54|4|2|0.0|2|1|1|15|0|0.4219865825928049|0.3813337148642469|1.7518977341885318|-1.3764567463022002|1|0|False|1|1
7688|1-N,4-N-di(octan-2-yl)benzene-1,4-diamine|CCCCCCC(C)Nc1ccc(NC(C)CCCCCC)cc1|24|332.57600000000014|7.228200000000007|24.06|2|2|0.7272727272727273|14|1|1|24|4|0.351095490155461|0.22394269066061|2.733335084280592|-0.203139830317025|0|0|False|1|1
7697|3-(4-chlorophenoxy)propane-1,2-diol|OCC(O)COc1ccc(Cl)cc1|13|202.63700000000003|1.072|49.69|3|2|0.3333333333333333|4|1|1|13|2|0.7682171523853191|0.3675382749711487|2.1021428209281847|-0.2615685076233899|1|0|False|1|1
7700|2-(4-nonylphenoxy)ethanol|CCCCCCCCCc1ccc(OCCO)cc1|19|264.409|4.350800000000005|29.46|2|1|0.6470588235294118|11|1|1|19|0|0.6020246589937486|0.2199058164036456|1.6698346777902522|0.1305806707442473|1|0|False|1|1
7701|4-dodecylaniline|CCCCCCCCCCCCc1ccc(N)cc1|19|261.453|5.732200000000005|26.02|1|1|0.6666666666666666|11|1|1|19|0|0.3991768110907187|0.1774560139978223|1.6925826498182257|0.1382349141190526|0|0|True|1|1
7713|2-phenoxyethoxybenzene|c1ccc(OCCOc2ccccc2)cc1|16|214.26400000000004|3.144400000000002|18.46|2|0|0.1428571428571428|5|2|2|16|0|0.711726265054836|0.2960791258245606|1.2186314222530896|-0.5978937376611313|1|0|False|1|1
7716|decylbenzene|CCCCCCCCCCc1ccccc1|16|218.384|5.369800000000005|0.0|0|0|0.625|9|1|1|16|0|0.4887484730401746|0.1856271182998446|1.396069915610198|0.0881748040842937|0|0|False|1|1
7717|1-dodecylpyridin-1-ium;chloride|CCCCCCCCCCCC[n+]1ccccc1|18|248.434|4.895000000000005|3.88|0|0|0.7058823529411765|11|1|1|18|0|0.3874074842635036|0.1659170290485733|2.1371338585028|0.0851606958136167|1|0|False|1|1
7718|1-dodecylpyridin-1-ium|CCCCCCCCCCCC[n+]1ccccc1|18|248.434|4.895000000000005|3.88|0|0|0.7058823529411765|11|1|1|18|0|0.3874074842635036|0.1659170290485733|2.1371338585028|0.0851606958136167|1|0|False|1|1
8228|3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride|CN(C)CCCN1c2ccccc2CCc2ccccc21|21|280.415|3.875000000000002|6.48|2|0|0.3684210526315789|4|3|2|21|0|0.8384623265941306|0.2135892446690116|1.933124074404427|-0.7707274896709951|1|0|False|1|1
8231|but-2-enedioic acid;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine|CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1|19|274.795|3.818600000000002|16.130000000000003|2|0|0.3125|5|2|2|19|2|0.8240069237957237|0.307716642753065|2.4708648349566964|-1.3797422442355214|1|0|False|1|1
8238|2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one|CCCC(=O)C1=C(O)C(Cc2c(OC)cc(O)c(C(=O)CCC)c2O)=C(O)C(C)(C)C1=O|32|446.49600000000027|4.234000000000003|141.36|8|4|0.4583333333333333|9|2|1|32|0|0.3260452784353086|0.24347194252445|3.220363940198135|1.7082792477706628|1|0|False|1|1
8239|4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfuric acid|CC(C)NCC(O)c1ccc(O)c(O)c1|15|211.261|1.1291999999999998|72.72|4|4|0.4545454545454545|4|1|1|15|2|0.5632719285067509|0.3237466264031681|2.598742343569429|0.4962933505846134|1|0|True|1|1
8244|1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;dihydrochloride|O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(NC3=NCCN3)cc2)cc1|36|482.5480000000002|2.9334000000000007|131.04|8|6|0.1538461538461538|6|5|3|36|0|0.3203408188638078|0.2931579230873483|2.473305401445808|-0.5695142505633055|0|0|False|1|1
8245|1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide|O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(NC3=NCCN3)cc2)cc1|36|482.5480000000002|2.9334000000000007|131.04|8|6|0.1538461538461538|6|5|3|36|0|0.3203408188638078|0.2931579230873483|2.473305401445808|-0.5695142505633055|0|0|False|1|1
8246|[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide|CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1|16|223.296|1.9437|29.540000000000003|2|0|0.4166666666666667|2|1|1|16|0|0.7170811018086075|0.1986149468781879|2.632517706117562|-0.2580921527186749|1|0|False|1|1
8249|1-(diaminomethylidene)-2-(2-phenylethyl)guanidine|NC(N)=NC(N)=NCCc1ccccc1|15|205.265|-0.1827999999999991|102.78|1|3|0.2|3|1|1|15|0|0.4706575228584544|0.2166418180326237|2.295904547375345|0.1801882672756867|0|0|False|1|1
8250|N-[[1-[[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine;dichloride|ON=Cc1cc[n+](COC[n+]2ccc(C=NO)cc2)cc1|21|288.307|0.5096|82.17|5|2|0.1428571428571428|6|2|2|21|0|0.3515299695447533|0.7445380525877778|3.610708185375424|-0.1107933113397666|1|0|False|1|1
8251|N-[[1-[[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine|ON=Cc1cc[n+](COC[n+]2ccc(C=NO)cc2)cc1|21|288.307|0.5096|82.17|5|2|0.1428571428571428|6|2|2|21|0|0.3515299695447533|0.7445380525877778|3.610708185375424|-0.1107933113397666|1|0|False|1|1
8268|2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol|OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl|20|370.49|5.599500000000002|20.23|1|1|0.1428571428571428|2|2|2|20|0|0.6824161965725927|0.3026444441712049|2.3266050531231333|-0.250485794271455|0|0|False|1|1
8271|5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O|18|246.266|1.0426|66.48|3|1|0.3076923076923077|2|2|1|18|2|0.7928342464339935|0.3528505317167182|2.85062179361457|-0.0520233864063722|1|0|False|1|1
8274|5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(c2ccccc2)C(=O)NC(=O)NC1=O|18|244.25|0.8664999999999996|75.27000000000001|3|2|0.1538461538461538|3|2|1|18|0|0.611518381370429|0.3869930779500776|2.6438548106073|0.1940696769632832|1|0|False|1|1
8276|(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium;bromide|CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1|23|311.449|2.944400000000001|43.09|1|1|0.35|7|2|2|23|0|0.7850149547651837|0.4007376809042787|2.515965734512296|0.0349090107910304|1|0|False|1|1
8277|(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium|CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1|23|311.449|2.944400000000001|43.09|1|1|0.35|7|2|2|23|0|0.7850149547651837|0.4007376809042787|2.515965734512296|0.0349090107910304|1|0|False|1|1
8281|N-(4-aminophenyl)sulfonyl-3-methylbut-2-enamide|CC(C)=CC(=O)NS(=O)(=O)c1ccc(N)cc1|17|254.311|1.0399|89.26|4|2|0.1818181818181818|3|1|1|17|0|0.6226988842614147|0.4521071218753086|2.272632735686709|-0.4379396888707941|1|0|False|1|1
8286|tributyl-[(2,4-dichlorophenyl)methyl]phosphanium;chloride|CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl|22|362.345|7.911300000000007|0.0|0|0|0.6842105263157895|11|1|1|22|0|0.3508423878631715|0.1810202889081895|2.818732184425091|-0.3989912048135636|0|0|False|1|1
8287|tributyl-[(2,4-dichlorophenyl)methyl]phosphanium|CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl|22|362.345|7.911300000000007|0.0|0|0|0.6842105263157895|11|1|1|22|0|0.3508423878631715|0.1810202889081895|2.818732184425091|-0.3989912048135636|0|0|False|1|1
8288|(2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium;dichloride|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|36|537.5760000000002|4.639200000000005|58.2|2|2|0.5|14|2|2|36|0|0.2726617298998794|0.4322762619585183|3.102609886947897|-0.4950148458684777|0|0|False|1|1
8293|4-dimethoxyphosphinothioyloxybenzenesulfonamide|COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1|17|297.294|1.2301000000000002|87.85|6|1|0.25|5|1|1|17|0|0.8224165364258141|0.4924125407997029|2.5296081203020933|-0.6665457391590177|1|0|False|1|1
8305|1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene|O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl|19|356.057|5.133000000000001|34.14|2|0|0.0|2|2|2|19|0|0.6992256382906591|0.3390706891758927|1.9180724729362808|-1.5138508506367898|0|0|False|1|1
8306|1-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol|CC(O)COc1ccc(C(C)(C)c2ccc(OCC(C)O)cc2)cc1|25|344.451|3.5317000000000025|58.92|4|2|0.4285714285714285|8|2|2|25|4|0.7690226647088582|0.748482185258291|2.88336628451758|-0.1564010343554948|1|0|False|1|1
8308|4-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]butanoic acid;hydrate|O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1|23|355.39700000000005|1.7471999999999996|125.46|6|3|0.1538461538461538|7|2|2|23|0|0.6945503924506007|0.6360929113785617|2.0212751095122954|-1.92828978118|1|0|False|1|1
8309|4-amino-N-pyrazin-2-ylbenzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1|17|250.28300000000004|0.8596000000000001|97.97|5|2|0.0|3|2|2|17|0|0.7871395577774678|0.6473865898081408|2.063232927994404|-1.5998128515679235|1|0|False|1|1
8310|4-amino-N-(5-bromo-4,6-dimethylpyrimidin-2-yl)benzenesulfonamide|Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br|20|357.233|2.2389400000000004|97.97|5|2|0.1666666666666666|3|2|2|20|0|0.8213088771775271|0.7415160591047656|2.3095286159042576|-1.3110010245650752|1|0|False|1|1
8316|4-amino-3-hydroxynaphthalene-1-sulfonic acid|Nc1c(O)cc(S(=O)(=O)O)c2ccccc12|16|239.252|1.3743|100.62|4|3|0.0|1|2|2|16|0|0.3961970164445172|0.4848466204343898|2.2234518742749856|-0.0131079939864687|1|0|True|1|1
8319|N-(5-chloro-4-methoxy-9,10-dioxoanthracen-1-yl)benzamide|COc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1c(Cl)cccc1C2=O|28|391.8100000000002|4.376300000000003|72.47|4|1|0.0454545454545454|3|4|3|28|0|0.562294045994712|0.8271949655234156|2.061463046123226|-0.4559737902691964|1|0|True|1|1
8320|1-amino-2-bromo-4-hydroxyanthracene-9,10-dione|Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O|19|318.1260000000001|2.5123|80.39|4|2|0.0|0|3|2|19|0|0.4928976846330518|0.5838045994953336|2.252022020447594|0.4682978920521212|1|0|True|1|1
8321|1-amino-4-methoxyanthracene-9,10-dione|COc1ccc(N)c2c1C(=O)c1ccccc1C2=O|19|253.257|2.0527999999999995|69.39|4|1|0.0666666666666666|1|3|2|19|0|0.6737529405075878|0.5558904050712018|1.9707511205927304|0.3458838697938843|1|0|True|1|1
8322|1-amino-5-chloro-4-hydroxyanthracene-9,10-dione|Nc1ccc(O)c2c1C(=O)c1cccc(Cl)c1C2=O|19|273.675|2.403200000000001|80.39|4|2|0.0|0|3|2|19|0|0.4867673360229341|0.5563083762370563|2.244758115122151|0.3862378572837527|1|0|True|1|1
8323|1-amino-4-hydroxyanthracene-9,10-dione|Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O|18|239.23|1.7498|80.39|4|2|0.0|0|3|2|18|0|0.4623230565269531|0.5310565428764372|2.032513887530376|0.5963706030249056|1|0|True|1|1
8324|1,5-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3cccc(Nc5cccc6c5C(=O)c5ccccc5C6=O)c3C4=O)cccc21|50|650.6460000000002|7.500000000000005|126.48|8|2|0.0|4|9|6|50|0|0.2005930996862451|0.3286509748495009|2.3681435864729927|-0.0262653761849399|0|1|True|1|1
8325|N-(5-chloro-9,10-dioxoanthracen-1-yl)benzamide|O=C(Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O)c1ccccc1|26|361.7840000000001|4.367700000000003|63.24|3|1|0.0|2|4|3|26|0|0.5763769267630006|0.6347035700807883|1.926957348091518|-0.7872472279212693|1|0|True|1|1
8326|4,5,6,7-tetrachloro-2-benzofuran-1,3-dione|O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21|15|285.897|3.6108|43.370000000000005|3|0|0.0|0|2|1|15|0|0.3164848496107182|0.2595819103289261|2.793044361407468|0.2926395957899934|1|0|False|1|1
8327|1-amino-5-chloroanthracene-9,10-dione|Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O|18|257.676|2.6976000000000013|60.16|3|1|0.0|0|3|2|18|0|0.63007657848866|0.4556880308764358|2.073340656761145|-0.145747554206511|1|0|True|1|1
8328|1,5-dihydroxyanthracene-9,10-dione|O=C1c2cccc(O)c2C(=O)c2cccc(O)c21|18|240.214|1.8732|74.6|4|2|0.0|0|3|2|18|0|0.628686275140444|0.5329731488103799|2.037072041376529|0.6873829495997777|1|0|True|1|1
8329|9,10-dioxoanthracene-1,5-disulfonic acid|O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc(S(=O)(=O)O)c21|24|368.3440000000001|0.9554|142.87999999999997|6|2|0.0|2|3|2|24|0|0.6366189031918951|0.5681342845769253|2.3548314363154663|-0.0434421146247916|1|0|True|1|1
8330|1,2,4,5-tetrachloro-3-nitrobenzene|O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl|13|260.891|4.2084|43.14|2|0|0.0|1|1|1|13|0|0.4313324711574859|0.2150679647507949|2.452691498260574|-0.9319685354423846|1|0|False|1|1
8331|1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene|CCC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]|21|324.20700000000005|5.1806000000000045|43.14|2|0|0.25|5|2|2|21|2|0.5615900268915555|0.407664149026042|2.700926266948345|-0.4880073879289047|0|0|False|1|1
8332|1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene|CC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]|20|310.18000000000006|4.790500000000003|43.14|2|0|0.2|4|2|2|20|2|0.601657677205196|0.3921568688129962|2.575166558618489|-0.514935212965175|1|0|False|1|1
8333|2,2-diphenylacetic acid|O=C(O)C(c1ccccc1)c1ccccc1|16|212.248|2.903100000000001|37.3|1|1|0.0714285714285714|3|2|2|16|0|0.8489072748937483|0.3193651692465171|1.5517902813683977|-0.1739812493978125|1|0|False|1|1
8334|3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol|CCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2CC(C)CC1|24|328.4960000000001|6.259600000000007|29.46|2|1|0.6363636363636364|5|3|1|24|2|0.6463642452748282|0.3131658926133751|3.1991317417291247|1.424106407810946|0|0|False|1|1
8336|4-aminonaphthalene-1,5-disulfonic acid|Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12|19|303.31700000000006|0.9154000000000002|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268227|2.356398481986057|-0.4926729859449736|1|0|False|1|1
8337|5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid|Nc1ccc(-c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1|22|344.37|1.0114000000000003|160.78|6|4|0.0|3|2|2|22|0|0.4735767284191796|0.4012456942898833|2.4097323757543947|-0.1591507217296227|0|0|False|1|1
8338|2-aminonaphthalene-1,5-disulfonic acid|Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O|19|303.31700000000006|0.9154000000000002|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268226|2.32668186660144|-0.4203009199222368|1|0|False|1|1
8340|16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;hydroxide|COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2|25|336.3670000000001|3.096300000000001|40.8|4|0|0.25|2|5|3|25|0|0.6744905567941374|0.5433690336473181|2.7871098241639967|1.302416166002364|1|0|False|1|1
8341|2-aminoanthracene-9,10-dione|Nc1ccc2c(c1)C(=O)c1ccccc1C2=O|17|223.231|2.0442|60.16|3|1|0.0|0|3|2|17|0|0.5931316338727307|0.4359402675358783|1.823651197225173|0.1464981721213117|1|0|True|1|1
8342|2,3-dichloronaphthalene-1,4-dione|O=C1C(Cl)=C(Cl)C(=O)c2ccccc21|14|227.046|2.7548000000000004|34.14|2|0|0.0|0|2|1|14|0|0.6822950272270308|0.186130444933713|2.041662771926955|-0.0885307293887857|1|0|True|1|1
8349|7-aminonaphthalene-1,3,6-trisulfonic acid|Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O|23|383.3810000000001|0.1621|189.13|7|4|0.0|3|2|2|23|0|0.4193654464225556|0.3272096535581764|2.6483136973545367|-0.3765995350288261|1|0|False|1|1
8353|5-amino-7-ethoxynaphthalene-2-sulfonic acid|CCOc1cc(N)c2ccc(S(=O)(=O)O)cc2c1|18|267.306|2.0674|89.62|4|2|0.1666666666666666|3|2|2|18|0|0.6559962181418401|0.6598878880968133|2.1736615798380683|-0.6551606988238722|1|0|False|1|1
8356|6-aminonaphthalene-1,3-disulfonic acid|Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1|19|303.317|0.9154000000000002|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268227|2.3263190973706696|-0.5021105207715264|1|0|False|1|1
8357|3,4,5-trimethoxybenzoic acid|COc1cc(C(=O)O)cc(OC)c1OC|15|212.201|1.4106|64.99000000000001|4|1|0.3|4|1|1|15|0|0.8169397956928361|0.4524760324496967|1.6075169649577603|0.3278163438838734|1|0|False|1|1
8370|1,2,3,4,5,6-hexachlorobenzene|Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|12|284.784|5.606999999999999|0.0|0|0|0.0|0|1|1|12|0|0.4291428587367596|0.1756865440941285|1.7308170509320604|-0.22050170939835|0|0|False|1|1
8372|2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol|CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O|31|424.6690000000002|7.878600000000009|40.46|2|2|0.5862068965517241|2|2|2|31|0|0.5145236178392886|0.4378425740823995|2.3355566189947528|0.1017626824907548|0|0|False|1|1
8376|2-methyl-1,3,5-trinitrobenzene|Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|16|227.132|1.71962|129.42000000000002|6|0|0.1428571428571428|3|1|1|16|0|0.5701986965935285|0.3277834428694146|2.266495192046268|-1.0371784312877377|1|0|False|1|1
8377|4-chloro-3,5-dinitrobenzoic acid|O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1|16|246.562|1.8546|123.58|5|1|0.0|3|1|1|16|0|0.6409265310610169|0.43402366755935|2.2175878749730966|-0.7425186326314375|1|0|False|1|1
8381|6-diethoxyphosphinothioyloxy-2-phenylpyridazin-3-one|CCOP(=S)(OCC)Oc1ccc(=O)n(-c2ccccc2)n1|22|340.341|2.908800000000001|62.580000000000005|7|0|0.2857142857142857|7|2|2|22|0|0.7223915650826244|0.5534842192416378|2.662423605325716|-0.959305544986218|1|0|False|1|1
8383|1-chloro-2,4-dimethoxy-5-nitrobenzene|COc1cc(OC)c([N+](=O)[O-])cc1Cl|14|217.608|2.2654000000000005|61.6|4|0|0.25|3|1|1|14|0|0.5756059327286206|0.3640311769674013|1.882631521243073|-1.130503948994107|1|0|False|1|1
8386|8-aminonaphthalene-2-sulfonic acid|Nc1cccc2ccc(S(=O)(=O)O)cc12|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.9554284283723968|-0.6457669741493667|1|0|False|1|1
8388|2-hydroxy-5-iodobenzoic acid|O=C(O)c1cc(I)ccc1O|11|264.018|1.695|57.53|2|2|0.0|1|1|1|11|0|0.758718138405086|0.2740317202847794|1.976445429135428|-0.5917757809259817|1|0|False|1|1
8398|2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol|Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1|25|340.5070000000001|5.900440000000007|40.46|2|2|0.4782608695652174|2|2|2|25|0|0.7142205182500562|0.4214211095053279|2.4498071334614373|0.1820794253776|0|0|False|1|1
8400|2-hydroxy-1,2-diphenylethanone|O=C(c1ccccc1)C(O)c1ccccc1|16|212.248|2.602900000000001|37.3|2|1|0.0714285714285714|3|2|2|16|2|0.79388793096564|0.3817098257813438|1.975409740247624|-0.1046469548018187|1|0|False|1|1
8401|(4-chlorophenyl)-phenylmethanol|OC(c1ccccc1)c1ccc(Cl)cc1|15|218.683|3.421700000000002|20.23|1|1|0.0769230769230769|2|2|2|15|2|0.819124093346019|0.2588868001607346|1.9218286763064607|-0.3680373247190733|1|0|False|1|1
8402|4-(4-aminophenyl)sulfinylaniline|Nc1ccc(S(=O)c2ccc(N)cc2)cc1|16|232.308|2.0177|69.11|3|2|0.0|2|2|2|16|0|0.7781758641773707|0.5086407266572677|2.3692961676560245|-0.2144268251048562|1|0|False|1|1
8407|2-nitro-N-phenylaniline|O=[N+]([O-])c1ccccc1Nc1ccccc1|16|214.224|3.338400000000001|55.17|3|1|0.0|3|2|2|16|0|0.6293026950858532|0.5201837746574886|1.536893625850004|-1.5418516204248125|1|0|False|1|1
8408|5-aminonaphthalene-2-sulfonic acid|Nc1cccc2cc(S(=O)(=O)O)ccc12|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.9688220493855293|-0.4949126586952332|1|0|False|1|1
8409|2-[(2-carboxyphenyl)disulfanyl]benzoic acid|O=C(O)c1ccccc1SSc1ccccc1C(=O)O|20|306.36400000000003|3.8824000000000014|74.6|4|2|0.0|5|2|2|20|0|0.8164911337226565|0.7614419958728118|2.123472388798032|-0.2832739337334899|1|0|False|1|1
8410|5-(1,3-benzodioxol-5-yl)-3-hexylcyclohex-2-en-1-one|CCCCCCC1=CC(=O)CC(c2ccc3c(c2)OCO3)C1|22|300.3980000000001|4.758600000000005|35.53|3|0|0.5263157894736842|6|3|1|22|2|0.7105897047171355|0.3314805659778004|2.929790610798424|0.8067471214604456|1|0|False|1|1
8411|4-(4-amino-3-methoxyphenyl)-2-methoxyaniline|COc1cc(-c2ccc(N)c(OC)c2)ccc1N|18|244.29399999999995|2.5352|70.5|4|2|0.1428571428571428|3|2|2|18|0|0.8138408001470395|0.6517398322800654|1.869943425991913|-0.0547741785641833|1|0|False|1|1
8412|2-quinolin-2-ylquinoline|c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1|20|256.308|4.450000000000003|25.78|2|0|0.0|1|4|4|20|0|0.5025406820755283|0.2600274776548298|1.6725631307052495|-0.5717140674860799|1|0|False|1|1
8413|4-(4-amino-3-methylphenyl)-2-methylaniline|Cc1cc(-c2ccc(N)c(C)c2)ccc1N|16|212.296|3.1348400000000005|52.04|2|2|0.1428571428571428|1|2|2|16|0|0.7133911900621517|0.3646441374674735|1.881542181642038|-0.3377230507227249|1|0|False|1|1
8417|6,7-dimethoxychromen-2-one|COc1cc2ccc(=O)oc2cc1OC|15|206.197|1.8102|48.67|4|0|0.1818181818181818|2|2|2|15|0|0.7029061202023811|0.4441273415963931|1.857746305617104|0.5466079659075332|1|0|False|1|1
8420|naphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2ccccc2c1|14|208.238|2.0865|54.370000000000005|2|1|0.0|1|2|2|14|0|0.7298663675603668|0.3581090009188823|1.6056072129110728|-0.7249345707491786|1|0|False|1|1
8422|2-naphthalen-2-yloxyacetic acid|O=C(O)COc1ccc2ccccc2c1|15|202.209|2.3032000000000004|46.53|2|1|0.0833333333333333|3|2|2|15|0|0.8301975444958709|0.3987079097923526|1.4971449256017717|-0.5517036548405|1|0|False|1|1
8425|2-benzyl-4-chlorophenol|Oc1ccc(Cl)cc1Cc1ccccc1|15|218.683|3.6364000000000014|20.23|1|1|0.0769230769230769|2|2|2|15|0|0.816231000088792|0.2591362428605729|1.5529513656733265|-0.2133776451578333|1|0|False|1|1
8426|3-amino-4-methoxy-N-phenylbenzamide|COc1ccc(C(=O)Nc2ccccc2)cc1N|18|242.278|2.5297|64.35|3|2|0.0714285714285714|3|2|2|18|0|0.8127548998563731|0.5545311634790994|1.4693457427339975|-1.1300942913348446|1|0|False|1|1
8427|2-(2,4-dichlorophenoxy)propanoic acid|CC(Oc1ccc(Cl)cc1Cl)C(=O)O|14|235.066|2.845300000000001|46.53|2|1|0.2222222222222222|3|1|1|14|2|0.8755136638110981|0.293404950361836|2.163589062016902|-1.1854172950870712|1|0|False|1|1
8433|1,3-diphenylpropane-1,3-dione|O=C(CC(=O)c1ccccc1)c1ccccc1|17|224.259|3.142300000000001|34.14|2|0|0.0666666666666666|4|2|2|17|0|0.5902315494394876|0.3355986758403732|1.4766015896898494|-0.1335135450078823|1|0|False|1|1
8442|5-(2-octylsulfinylpropyl)-1,3-benzodioxole|CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2|22|324.4860000000001|4.455500000000004|35.53|3|0|0.6666666666666666|10|2|1|22|4|0.5962773501059656|0.2602765893709221|3.154730808776619|0.2185053380089227|1|0|False|1|1
8444|2-(2,4-dichlorophenoxy)ethanol|OCCOc1ccc(Cl)cc1Cl|12|207.056|2.3645000000000005|29.46|2|1|0.25|3|1|1|12|0|0.8237258667264874|0.2527510716463619|1.6425429600092354|-0.9385250738334|1|0|False|1|1
8447|2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole|c1ccc2sc(SSc3nc4ccccc4s3)nc2c1|20|332.50000000000006|5.705400000000002|25.78|6|0|0.0|3|4|4|20|0|0.4490644198756372|0.4503695208791362|2.355188103083746|-1.087938679567055|0|0|False|1|1
8455|2,4-bis(2-methylbutan-2-yl)phenol|CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1|17|234.38299999999995|4.767400000000005|20.23|1|1|0.625|4|1|1|17|0|0.7954641941186867|0.2129063535189746|2.349159938483913|-0.2401839846937|1|0|False|1|1
8458|2-methyl-5-nitrobenzenesulfonic acid|Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O|14|217.202|1.1499199999999998|97.51|4|1|0.1428571428571428|2|1|1|14|0|0.4548766864626448|0.3931380210820682|1.9733998164613704|-1.5127155800488432|1|0|False|1|1
8462|1-chloro-2-nitro-4-(trifluoromethyl)benzene|O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl|14|225.553|3.2670000000000003|43.14|2|0|0.1428571428571428|1|1|1|14|0|0.5437747881122968|0.2067243821039115|1.901549816461371|-2.2187247245262856|1|0|False|1|1
8465|1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone|CC(C)NCC(=O)c1ccc(O)c(O)c1|15|209.245|1.2784999999999995|69.56|4|3|0.3636363636363636|4|1|1|15|0|0.5157900913735021|0.4157625901791321|2.116588118803916|0.1630141037848867|1|0|True|1|1
8477|3-sulfobenzoic acid|O=C(O)c1cccc(S(=O)(=O)O)c1|13|202.187|0.6315|91.67|3|2|0.0|2|1|1|13|0|0.686072281400036|0.337124188522142|1.6798868088323555|-0.8195303108625306|1|0|False|1|1
8478|benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride|CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1|30|412.6380000000001|6.072400000000007|18.46|2|0|0.5555555555555556|11|2|2|30|0|0.3292005565604121|0.2686833659186999|2.5343817250458844|-0.6111895432084633|0|0|False|1|1
8482|N-(4-sulfamoylphenyl)acetamide|CC(=O)Nc1ccc(S(N)(=O)=O)cc1|14|214.246|0.2923999999999996|89.25999999999999|3|2|0.125|2|1|1|14|0|0.7411668203155193|0.3396608023347692|1.552602831014383|-1.8203451172110217|1|0|False|1|1
8483|4-acetamidobenzenesulfonic acid|CC(=O)Nc1ccc(S(=O)(=O)O)cc1|14|215.23|0.8916999999999999|83.47|3|2|0.125|2|1|1|14|0|0.7175039834713554|0.3468592063404576|1.6151911886027417|-1.2155098783937|1|0|False|1|1
8485|4-dodecylbenzenesulfonic acid|CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1|22|326.502|5.3967000000000045|54.370000000000005|2|1|0.6666666666666666|12|1|1|22|0|0.4132818263562126|0.2724733284355053|1.8229245978815456|-0.0910106107106454|0|0|False|1|1
8507|sodium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate|CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1|37|543.6870000000001|3.762200000000004|120.65|7|0|0.2962962962962963|9|3|2|37|0|0.3487181990161062|0.48609544494531|3.656594355129979|-0.6723393823753218|0|0|True|1|1
8508|[4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium|CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1|37|545.7030000000002|4.447400000000004|114.99|5|2|0.2962962962962963|9|3|2|37|0|0.3534277703208315|0.7168262592789911|3.222450257643308|-0.6370939587420245|0|0|True|1|1
8509|1-chloro-2-methylanthracene-9,10-dione|Cc1ccc2c(c1Cl)C(=O)c1ccccc1C2=O|18|256.68800000000005|3.423820000000002|34.14|2|0|0.0666666666666666|0|3|2|18|0|0.6175718315070868|0.2727207631419238|1.9589492721457624|0.1570061206731777|1|0|True|1|1
8510|1-chloro-5-nitroanthracene-9,10-dione|O=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc(Cl)c21|20|287.658|3.023600000000001|77.28|4|0|0.0|1|3|2|20|0|0.5089520219388705|0.4910091374793891|2.12440250867815|-0.72607042184315|1|0|True|1|1
8511|1,8-diaminoanthracene-9,10-dione|Nc1cccc2c1C(=O)c1c(N)cccc1C2=O|18|238.246|1.6264|86.18|4|2|0.0|0|3|2|18|0|0.5826021477539957|0.5269739224196163|2.1862477336842225|0.3472479701644333|1|0|True|1|1
8512|1-hydroxyanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(O)cccc21|17|224.215|2.1676|54.370000000000005|3|1|0.0|0|3|2|17|0|0.6362663133133345|0.4282264567191555|1.7933540818405564|0.8092670722331765|1|0|True|1|1
8513|1,5-diaminoanthracene-9,10-dione|Nc1cccc2c1C(=O)c1cccc(N)c1C2=O|18|238.246|1.6264|86.18|4|2|0.0|0|3|2|18|0|0.5826021477539957|0.5269739224196163|2.171357579838069|0.2187721208522111|1|0|True|1|1
8515|14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one|O=C1c2ccccc2-c2n[nH]c3cccc1c23|17|220.231|2.774300000000001|45.75|2|1|0.0|0|4|3|17|0|0.4949511667218594|0.3692997667239878|2.126782274148248|-0.2871249941005411|1|0|False|1|1
8518|2,4,6-trinitrobenzoic acid|O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|18|257.114|1.1093999999999995|166.72000000000003|7|1|0.0|4|1|1|18|0|0.6172569746175318|0.3350052613253482|2.4376776333497734|-0.5510953282887945|0|0|False|1|1
8521|2,4,7-trinitrofluoren-9-one|O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]|23|315.19700000000006|2.622600000000001|146.49|7|0|0.0|3|3|2|23|0|0.532561979950938|0.4368838130748917|2.4366147109390948|-0.2929152272594347|1|0|False|1|1
8522|4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one|Cc1c(I)c(=O)n(-c2ccccc2)n1C|15|314.12600000000003|2.08902|26.93|3|0|0.1818181818181818|1|2|2|15|0|0.7406287624371649|0.3461400318663651|2.281680961205417|-1.163974385419253|1|0|False|1|1
8523|N-phenyl-N-(1-piperidin-1-ylpropan-2-yl)propanamide|CCC(=O)N(c1ccccc1)C(C)CN1CCCCC1|20|274.408|3.304000000000002|23.550000000000004|2|0|0.5882352941176471|5|2|1|20|2|0.8222039554341165|0.2357906481194294|2.562465020156949|-1.19758009765552|1|0|False|1|1
8531|2-(3-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid|Cc1ccc2nc(-c3cccc(N)c3)sc2c1S(=O)(=O)O|21|320.39500000000004|3.10062|93.28|5|2|0.0714285714285714|2|3|3|21|0|0.5588013043178288|0.7410936576988482|2.380262718575405|-1.2772860600793574|1|0|False|1|1
8532|15,30-dichloro-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone|O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13|36|511.3200000000003|5.447400000000002|99.86|4|2|0.0|0|7|7|36|0|0.2090806179336348|0.3188174025210156|2.8667683876217698|0.0698087488410333|0|1|True|1|1
8534|3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid|O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O|22|320.278|1.1199|128.97|6|3|0.0|1|3|2|22|0|0.4523274661228545|0.47722628361476|2.3696193154657657|0.5620571180253637|1|0|True|1|1
8536|2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid|CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O|17|254.263|1.1022|88.50999999999999|4|1|0.2727272727272727|1|2|1|17|2|0.7579949249917196|0.3856838127884136|3.1491019604522226|0.552448997138953|1|0|True|1|1
8539|sodium;2-cyclohexyl-4,6-dinitrophenolate|O=[N+]([O-])c1cc(C2CCCCC2)c([O-])c([N+](=O)[O-])c1|19|265.24499999999995|2.6243000000000007|109.34|5|0|0.5|3|2|1|19|0|0.615826449624893|0.3884531841895288|2.7981356299150484|-0.715352543240863|1|0|False|1|1
8540|2-cyclohexyl-4,6-dinitrophenol|O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1|19|266.253|3.256300000000002|106.51000000000002|5|1|0.5|3|2|1|19|0|0.6669930006328431|0.4690100233013888|2.3144894760688963|-0.5356172878532315|1|0|False|1|1
8541|1-methoxy-4-[4-(4-methoxyphenyl)hexan-3-yl]benzene|CCC(c1ccc(OC)cc1)C(CC)c1ccc(OC)cc1|22|298.42600000000004|5.391200000000006|18.46|2|0|0.4|7|2|2|22|4|0.6818827365587642|0.3273288897276186|2.59730642361712|-0.0770017461756318|0|0|False|1|1
8546|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
8551|sodium;9,10-dioxoanthracene-2-sulfonic acid|O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21|20|288.28|1.7087|88.51|4|1|0.0|1|3|2|20|0|0.6885107969669564|0.5720224373886165|1.952549082104724|-0.1593941108392499|1|0|True|1|1
8552|9,10-dioxoanthracene-2-sulfonic acid|O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21|20|288.28|1.7087|88.51|4|1|0.0|1|3|2|20|0|0.6885107969669564|0.5720224373886165|1.952549082104724|-0.1593941108392499|1|0|True|1|1
8553|2-chloroanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2cc(Cl)ccc21|17|242.661|3.115400000000001|34.14|2|0|0.0|0|3|2|17|0|0.6070254423001865|0.2681466633316975|1.700276197225172|-0.214975640113294|1|0|True|1|1
8557|2,6-diaminoanthracene-9,10-dione|Nc1ccc2c(c1)C(=O)c1ccc(N)cc1C2=O|18|238.246|1.6264|86.18|4|2|0.0|0|3|2|18|0|0.5826021477539957|0.5269739224196163|2.0952425029149904|0.2019436735392388|1|0|True|1|1
8562|4-phenyldiazenylnaphthalen-1-amine|Nc1ccc(N=Nc2ccccc2)c2ccccc12|19|247.30100000000004|4.837400000000002|50.74|3|1|0.0|2|3|3|19|0|0.5110313318713332|0.5394465931686949|2.0931621303377046|-0.6679163191559263|1|0|True|1|1
8563|3-aminonaphthalene-1,5-disulfonic acid|Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1|19|303.31700000000006|0.9154|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268227|2.30883140506298|-0.4209193826335526|1|0|False|1|1
8564|6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid|COc1ccc(C(=O)Cc2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC|32|445.4680000000003|2.6688|103.76000000000002|8|1|0.391304347826087|10|3|2|32|0|0.5528491335703023|0.4687734300597619|2.790418910228105|0.6089793523636811|1|0|False|1|1
8566|3,5-diacetamido-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol|CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|20|613.9150000000002|3.1154|95.5|3|3|0.1818181818181818|3|1|1|20|0|0.4569915391683752|0.4027234651366805|2.8042153429027508|-0.2243004439381949|0|0|False|1|1
8569|(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone|COc1ccc(C(=O)c2ccccc2O)c(O)c1|18|244.246|2.337400000000001|66.76|4|2|0.0714285714285714|3|2|2|18|0|0.8130923616212106|0.646904070730493|1.783338502914992|0.0284787841550666|1|0|False|1|1
8570|bis(2-hydroxy-4-methoxyphenyl)methanone|COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1|20|274.272|2.346000000000001|75.99000000000001|5|2|0.1333333333333333|4|2|2|20|0|0.8368586586649587|0.736263959300998|1.891620970216611|0.10054057959481|1|0|False|1|1
8571|bis(2,4-dihydroxyphenyl)methanone|O=C(c1ccc(O)cc1O)c1ccc(O)cc1O|18|246.218|1.7399999999999998|97.99|5|4|0.0|2|2|2|18|0|0.6048970620806803|0.4277068252059108|2.0926191936528244|0.390560251214|1|0|False|1|1
8572|(2,4-dihydroxyphenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc(O)cc1O|16|214.22|2.3288000000000006|57.53|3|2|0.0|2|2|2|16|0|0.7541182695139828|0.4878352624740009|1.6497177061175634|0.2325352909064375|1|0|False|1|1
8573|2-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid|C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O|18|246.262|2.3435|63.60000000000001|3|1|0.2857142857142857|4|1|1|18|2|0.6538836088289658|0.4087360595190469|2.855704073834349|-0.0254405992822277|1|0|False|1|1
8574|2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid|CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1|25|362.3630000000001|1.4619000000000002|129.64|5|3|0.0625|5|2|2|25|0|0.7382478032827385|0.6693465126018769|1.8607301954526587|-1.205286883101104|1|0|False|1|1
8575|2-butoxycarbonylbenzoic acid|CCCCOC(=O)c1ccccc1C(=O)O|16|222.24|2.3417000000000003|63.60000000000001|3|1|0.3333333333333333|5|1|1|16|0|0.6131206362658244|0.4083857105763103|1.594549174649032|-0.1767327357226187|1|0|False|1|1
8576|2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline|O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1|31|439.2090000000002|2.8794000000000013|270.86999999999995|13|1|0.0|8|2|2|31|0|0.4576602059418499|0.4145770632108596|2.570677668493854|-0.5607782271301934|0|0|False|1|1
8577|azanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
8578|1-[(2-methylphenyl)diazenyl]naphthalen-2-amine|Cc1ccccc1N=Nc1c(N)ccc2ccccc12|20|261.32800000000003|5.145820000000003|50.74|3|1|0.0588235294117647|2|3|3|20|0|0.5032674085004993|0.5475754837953198|2.1990343630306945|-0.604631601123485|0|0|True|1|1
8579|N-butyl-2-hydroxy-3-phenylbenzamide|CCCCNC(=O)c1cccc(-c2ccccc2)c1O|20|269.344|3.5891000000000024|49.33|2|2|0.2352941176470588|5|2|2|20|0|0.81489303824402|0.4802573544651366|1.6992785484278734|-0.51411426909474|1|0|False|1|1
8581|N-(28-benzamido-6,13,19,26-tetraoxo-16-azaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.020,25]nonacosa-1(29),2(15),3,5(14),7(12),8,10,17,20,22,24,27-dodecaen-8-yl)benzamide|O=C(Nc1cccc2c(=O)c3c(ccc4c5cc(NC(=O)c6ccccc6)c6c(=O)c7ccccc7c(=O)c6c5[nH]c43)c(=O)c12)c1ccccc1|51|665.6610000000002|6.7549000000000055|142.26999999999998|6|3|0.0|4|9|9|51|0|0.1775613917765867|0.6265399854517167|2.926874758808406|-0.1215604532072313|0|1|True|1|1
8584|(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid|CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2|23|307.43700000000007|4.417800000000004|12.47|2|0|0.4285714285714285|4|4|2|23|4|0.8289288715670488|0.2944541801196673|3.542128948939596|0.2038574115194391|1|0|False|1|1
8585|N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine;hydrochloride|CCN(CC)C(C)C=C(c1cccs1)c1cccs1|19|291.485|4.971600000000004|3.24|3|0|0.375|6|2|2|19|2|0.7259142834120936|0.5394936186938145|3.327975091366953|-0.8282804003836525|1|0|False|1|1
8588|9-ethylcarbazol-3-amine|CCn1c2ccccc2c2cc(N)ccc21|16|210.28|3.396600000000001|30.95|2|1|0.1428571428571428|1|3|3|16|0|0.6130547766005144|0.3468597522912526|1.8108217194954896|-0.7827577492395873|1|0|False|1|1
8589|N,N-diethyl-2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid|CCC(c1ccccc1)c1noc(CCN(CC)CC)n1|21|287.407|3.495800000000002|42.16|4|0|0.5294117647058824|8|2|2|21|2|0.745009407415202|0.5391157844515703|2.797993614428451|-1.5304480804280904|1|0|False|1|1
8590|N,N-diethyl-2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethanamine|CCC(c1ccccc1)c1noc(CCN(CC)CC)n1|21|287.407|3.495800000000002|42.16|4|0|0.5294117647058824|8|2|2|21|2|0.745009407415202|0.5391157844515703|2.797993614428451|-1.5304480804280904|1|0|False|1|1
8593|2-phenylquinoline-4-carboxylic acid|O=C(O)c1cc(-c2ccccc2)nc2ccccc12|19|249.269|3.6000000000000014|50.19|2|1|0.0|2|3|3|19|0|0.7544966330543793|0.4389161776157627|1.5410176148531889|-0.8750051147609789|1|0|False|1|1
8594|2-(naphthalen-1-ylcarbamoyl)benzoic acid|O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12|22|291.30600000000004|3.790300000000002|66.39999999999999|2|2|0.0|3|3|3|22|0|0.7711817050736867|0.5311164118221444|1.5802750055384056|-0.915005541713732|1|0|False|1|1
8602|2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one|O=C1NC(CCCl)Oc2ccccc21|14|211.648|1.7638|38.33|2|1|0.3|2|2|1|14|2|0.7575631429217322|0.2487804618390191|3.1453790412268816|0.4479528541388786|1|0|False|1|1
8604|(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenoxypropanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|25|364.4230000000001|1.0856|95.94|5|2|0.4705882352941176|5|3|1|25|8|0.7594682915498|0.5616023118169055|3.4197513326780973|0.112378020261604|1|0|False|1|1
8607|2-(trichloromethylsulfanyl)isoindole-1,3-dione|O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl|16|296.562|3.2585000000000006|37.38|3|0|0.1111111111111111|1|2|1|16|0|0.4533663728200827|0.2632218604676002|2.6843259350978848|-0.1076136062205624|1|0|False|1|1
8614|2-[(2-iodobenzoyl)amino]acetic acid|O=C(O)CNC(=O)c1ccccc1I|14|305.071|1.1055999999999997|66.4|2|2|0.1111111111111111|3|1|1|14|0|0.8221065399859238|0.3360917291116461|1.795693136299425|-1.1638458624436427|1|0|False|1|1
8616|3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one|COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12|19|258.273|3.6712000000000025|52.580000000000005|4|0|0.2666666666666666|2|3|3|19|0|0.6579290701779356|0.5351390081852023|2.602078261376477|0.8023669060672737|1|0|False|1|1
8617|4-(1H-indol-3-yl)butanoic acid|O=C(O)CCCc1c[nH]c2ccccc12|15|203.241|2.5752000000000006|53.09|1|2|0.25|4|2|2|15|0|0.8019371220308088|0.3685347709515686|1.7489227431330772|0.1176981651327246|1|0|False|1|1
8620|2,3,4,5,6-pentachlorobenzenethiol|Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|12|282.406|5.2423|0.0|1|1|0.0|0|1|1|12|0|0.3752157921208605|0.2323725821754311|2.807978945165869|-0.4667789615581832|0|0|False|1|1
8624|disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate|CC(=O)Nc1cc2c(O)c(N=Nc3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]|35|542.5290000000002|1.3747999999999998|248.61|12|3|0.0555555555555555|6|3|3|35|0|0.2977715673152343|0.4358222166760743|3.469935402739699|-0.7629121875915484|0|0|True|1|1
8628|2-amino-5-chlorobenzenesulfonic acid|Nc1ccc(Cl)cc1S(=O)(=O)O|12|207.638|1.1689000000000005|80.39|3|2|0.0|1|1|1|12|0|0.5351970720097762|0.3230040762590546|1.984450246271361|-1.0789193470013083|1|0|False|1|1
8630|3-amino-2,5-dichlorobenzoic acid|Nc1cc(Cl)cc(C(=O)O)c1Cl|12|206.028|2.2738|63.32000000000001|2|2|0.0|1|1|1|12|0|0.6923332593166821|0.2643757362247368|2.118985730142329|-0.4271841828334583|1|0|False|1|1
8631|2-hydroxy-3,5-diiodobenzoic acid|O=C(O)c1cc(I)cc(I)c1O|12|389.914|2.2996000000000003|57.53|2|2|0.0|1|1|1|12|0|0.7244804436177944|0.3128021055530364|2.5011083107874903|-0.3414253188258998|1|0|False|1|1
8637|2,4-dichloro-1-(dichloromethyl)benzene|Clc1ccc(C(Cl)Cl)c(Cl)c1|11|229.921|4.469600000000001|0.0|0|0|0.1428571428571428|1|1|1|11|0|0.6238850903576425|0.1730931903149236|2.2711011320531984|-0.9350246026350638|1|0|False|1|1
8651|1,2-diphenylethane-1,2-dione|O=C(C(=O)c1ccccc1)c1ccccc1|16|210.232|2.752200000000001|34.14|2|0|0.0|3|2|2|16|0|0.5762605941819152|0.3128445356934862|1.3636956383139631|-0.2186435355389374|1|0|True|1|1
8653|(4-chlorophenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc(Cl)cc1|15|216.667|3.5710000000000024|17.07|1|0|0.0|2|2|2|15|0|0.7018029704350378|0.2091096150689642|1.2559964461742208|-0.7958694137281334|1|0|False|1|1
8659|4-chloro-1-(4-chlorophenoxy)-2-nitrobenzene|O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(Cl)cc1|18|284.098|4.693900000000002|52.370000000000005|3|0|0.0|3|2|2|18|0|0.6062690853537354|0.4655738353647348|1.6972348106072983|-1.344781513866039|1|0|False|1|1
8660|2-(carboxymethylsulfanyl)benzoic acid|O=C(O)CSc1ccccc1C(=O)O|14|212.226|1.5615|74.6|3|2|0.1111111111111111|4|1|1|14|0|0.7406657700176503|0.4002274770614458|1.7733060917650114|-1.0628741298586286|1|0|False|1|1
8662|1,3-bis(1-methylquinolin-1-ium-6-yl)urea|C[n+]1cccc2cc(NC(=O)Nc3ccc4c(ccc[n+]4C)c3)ccc21|26|344.41800000000006|3.2860000000000014|48.89000000000001|1|2|0.0952380952380952|2|4|4|26|0|0.5387799108867964|0.360463963089936|2.69515625869443|-0.5503924126838576|1|0|True|1|1
8666|1-(piperidin-1-ylmethyl)-3-[[1-(piperidin-1-ylmethyl)indol-3-yl]methyl]indole|c1ccc2c(c1)c(Cc1cn(CN3CCCCC3)c3ccccc13)cn2CN1CCCCC1|33|440.6350000000002|6.073600000000007|16.34|4|0|0.4482758620689655|6|6|4|33|0|0.3615490643550035|0.4961988423845166|2.530724154900554|-0.5884083699509515|0|1|False|1|1
8667|N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;hydrochloride|CN(C)CCN(Cc1cccs1)c1ccccn1|18|261.394|2.7113000000000005|19.37|4|0|0.3571428571428571|6|2|2|18|0|0.7967911857797698|0.449723963108418|2.280833473329192|-2.0829436713298284|1|0|False|1|1
8668|1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;phosphoric acid|Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1|22|311.85599999999994|5.061900000000004|3.24|1|0|0.3|5|3|2|22|0|0.7455595971728496|0.3719782603669972|2.055674836476697|-0.7768924462338727|0|0|False|1|1
8669|1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine|Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1|22|311.85599999999994|5.061900000000004|3.24|1|0|0.3|5|3|2|22|0|0.7455595971728496|0.3719782603669972|2.055674836476697|-0.7768924462338727|0|0|False|1|1
8672|2,7-dimethylacridine-3,6-diamine;hydrochloride|Cc1cc2cc3cc(C)c(N)cc3nc2cc1N|18|237.306|3.1692400000000003|64.92999999999999|3|2|0.1333333333333333|0|3|3|18|0|0.4659624892789388|0.5047032224566709|2.3996917336842234|-0.4338499216973944|1|0|False|1|1
8673|disodium;3-hydroxynaphthalene-2,7-disulfonate|O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1|19|302.285|0.3536000000000003|134.63|7|1|0.0|2|2|2|19|0|0.7906354342284094|0.4715864309485114|3.223812943524517|-0.3349436248557632|1|0|False|1|1
8674|3-hydroxynaphthalene-2,7-disulfonic acid|O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1|19|304.301|1.0388000000000002|128.97|5|3|0.0|2|2|2|19|0|0.7066598306440867|0.5379815369584555|2.3446486358322094|-0.2950271215485525|1|0|False|1|1
8675|4-(4-chlorophenyl)aniline|Nc1ccc(-c2ccc(Cl)cc2)cc1|14|203.67200000000005|3.5892000000000017|26.02|1|1|0.0|1|2|2|14|0|0.7047337891406046|0.2512119271192775|1.3821232779998311|-0.6272537265033428|1|0|False|1|1
8676|1-[4-(4-nitrophenyl)phenyl]ethanone|CC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1|18|241.246|3.464400000000002|60.21|3|0|0.0714285714285714|3|2|2|18|0|0.469331712541625|0.4569364680799789|1.5521492721457602|-0.9194123886083888|1|0|False|1|1
8677|1-phenyl-4-(4-phenylphenyl)benzene|c1ccc(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cc1|24|306.408|6.687600000000005|0.0|0|0|0.0|3|4|4|24|0|0.3954327589937385|0.2980770648720734|1.0|-0.1576974871061708|0|0|False|1|1
8679|N-phenylnaphthalen-2-amine|c1ccc(Nc2ccc3ccccc3c2)cc1|17|219.287|4.583400000000002|12.03|1|1|0.0|2|3|3|17|0|0.6646509169781277|0.2552911512216626|1.39480051849214|-0.793755101266447|1|0|False|1|1
8681|5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one;chloride|Cc1ncc(C[n+]2csc(CCO)c2C)c(=O)[nH]1|18|266.34599999999995|0.3188399999999999|69.86|4|2|0.4166666666666667|4|2|2|18|0|0.7829918012035231|0.6742283338027555|3.2623735798380684|-0.442012148271661|1|0|False|1|1
8682|5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one|Cc1ncc(C[n+]2csc(CCO)c2C)c(=O)[nH]1|18|266.34599999999995|0.3188399999999999|69.86|4|2|0.4166666666666667|4|2|2|18|0|0.7829918012035231|0.6742283338027555|3.2623735798380684|-0.442012148271661|1|0|False|1|1
8691|3-phenyldiazenylpyridine-2,6-diamine;hydrochloride|Nc1ccc(N=Nc2ccccc2)c(N)n1|16|213.24400000000003|2.6613999999999995|89.64999999999999|5|2|0.0|2|2|2|16|0|0.7511676712570863|0.6025215780818658|2.481746134211207|-0.5643910726054626|1|0|True|1|1
8699|4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol;hydrochloride|CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1|24|331.368|2.0807|91.18|6|4|0.3333333333333333|6|3|2|24|4|0.6059944000084014|0.5238975284358055|3.0189364417466544|0.3861063898539209|1|0|True|1|1
8707|6-[2-(diethylamino)ethoxy]-N,N-dimethyl-1,3-benzothiazol-2-amine;dihydrochloride|CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1|20|293.43600000000004|3.0829000000000013|28.6|5|0|0.5333333333333333|7|2|2|20|0|0.7841721598452027|0.5268023655174398|2.202991344841987|-2.345741120144196|1|0|False|1|1
8708|6-[2-(diethylamino)ethoxy]-N,N-dimethyl-1,3-benzothiazol-2-amine|CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1|20|293.43600000000004|3.0829000000000013|28.6|5|0|0.5333333333333333|7|2|2|20|0|0.7841721598452027|0.5268023655174398|2.202991344841987|-2.345741120144196|1|0|False|1|1
8730|(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid|NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O|24|776.8720000000001|4.5573000000000015|92.78000000000002|4|3|0.1333333333333333|5|2|2|24|2|0.3881566322360703|0.5949805748232389|3.3664558268324534|0.6040843067321043|0|0|False|1|1
8732|5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride|CCCc1ncc(C[n+]2ccccc2C)c(N)n1|18|243.334|1.65552|55.68|3|1|0.3571428571428571|4|2|2|18|0|0.8307832525292119|0.5555037688439689|2.806343932779246|-0.8771282636745721|1|0|False|1|1
8735|2,4-di(nonyl)phenol|CCCCCCCCCc1ccc(O)c(CCCCCCCCC)c1|25|346.5990000000002|7.978400000000009|20.23|1|1|0.75|16|1|1|25|0|0.3007263989817136|0.1772650619483512|1.997953159253565|0.4829437329469081|0|0|False|1|1
8739|4-sulfamoylbenzoic acid|NS(=O)(=O)c1ccc(C(=O)O)cc1|13|201.203|0.0321999999999999|97.46|3|2|0.0|2|1|1|13|0|0.7049457019510034|0.3290000263055955|1.5310691617735337|-1.0571392601044232|1|0|False|1|1
8740|4-nitrobenzenesulfonic acid|O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1|13|203.175|0.8415|97.51|4|1|0.0|2|1|1|13|0|0.4359959731213461|0.3850146409004638|1.7828818314567911|-1.2783410507873847|1|0|False|1|1
8753|benzyl-dodecyl-dimethylazanium;chloride|CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1|22|304.542|6.183900000000007|0.0|0|0|0.7142857142857143|13|1|1|22|0|0.3011915494145757|0.1747296038043559|2.1193409396043386|0.193886446269459|0|0|False|1|1
8754|benzyl-dodecyl-dimethylazanium|CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1|22|304.542|6.183900000000007|0.0|0|0|0.7142857142857143|13|1|1|22|0|0.3011915494145757|0.1747296038043559|2.1193409396043386|0.193886446269459|0|0|False|1|1
8765|4-(4-aminophenyl)sulfanylaniline|Nc1ccc(Sc2ccc(N)cc2)cc1|15|216.30900000000003|3.0022|52.04|3|2|0.0|2|2|2|15|0|0.7586424920230067|0.4813486558431998|1.8724740109945248|-0.5807903603670533|1|0|False|1|1
8776|1-ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea|CCNC(=O)Nc1ncc([N+](=O)[O-])s1|14|216.222|1.1927|97.16|5|2|0.3333333333333333|3|1|1|14|0|0.5853936586534727|0.4461472996299719|2.45262754925489|-2.9711943803175567|1|0|False|1|1
8788|4-oxo-4-phenylmethoxybutanoic acid|O=C(O)CCC(=O)OCc1ccccc1|15|208.213|1.5946|63.6|3|1|0.2727272727272727|5|1|1|15|0|0.74620339771779|0.3978810147255047|1.4936320199028188|-0.0192749659723199|1|0|False|1|1
8789|1,3-dianilinourea|O=C(NNc1ccccc1)NNc1ccccc1|18|242.28200000000004|2.3398000000000003|65.19|3|4|0.0|4|2|2|18|0|0.6221461943685368|0.4112757322939072|1.877306862856937|-0.9977013734070552|1|0|False|1|1
8793|N,N'-dibenzylethane-1,2-diamine|c1ccc(CNCCNCc2ccccc2)cc1|18|240.35|2.5660000000000007|24.06|2|2|0.25|7|2|2|18|0|0.7268444105550973|0.3897379429374844|1.4453775497437462|-0.4872412874686833|1|0|False|1|1
8803|sodium;3-[(4-nitrophenyl)carbamoylamino]propanoate|O=C([O-])CCNC(=O)Nc1ccc([N+](=O)[O-])cc1|18|252.206|-0.1436999999999999|124.4|5|2|0.2|5|1|1|18|0|0.5568211980798303|0.4570292690313291|2.3296992564471743|-1.898669943136945|1|0|False|1|1
8804|3-[(4-nitrophenyl)carbamoylamino]propanoic acid|O=C(O)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1|18|253.21400000000003|1.1909999999999998|121.57000000000002|4|3|0.2|5|1|1|18|0|0.5370759792212575|0.4149637026183881|1.7550386599008618|-1.734997941330778|1|0|False|1|1
8805|N-[4-(2-chloroacetyl)phenyl]acetamide|CC(=O)Nc1ccc(C(=O)CCl)cc1|14|211.648|2.0665|46.17|2|1|0.2|3|1|1|14|0|0.6146712222474249|0.2833399496136822|1.7030368609957822|-1.1771881791163428|1|0|False|1|1
8806|2,2-bis(4-chlorophenyl)acetonitrile|N#CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1|17|262.139|4.648880000000003|23.79|1|0|0.0714285714285714|2|2|2|17|0|0.7723387902757273|0.2360975799039086|1.927246389532863|-0.7626999623444176|1|0|False|1|1
8808|[4-(dimethylamino)phenyl]iminosulfamic acid|CN(C)c1ccc(N=NS(=O)(=O)O)cc1|15|229.261|1.6391|82.33|4|1|0.25|3|1|1|15|0|0.6305320693090721|0.4429124394632462|2.683276580342378|-0.6750629947045199|1|0|True|1|1
8810|4-[2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;2-hydroxyethanesulfonic acid|N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2)cc1|20|264.332|2.4251400000000007|99.74|2|4|0.0|4|2|2|20|0|0.3871169341358039|0.3389002757659639|2.0222962619143434|0.14387178449217|0|0|False|1|1
8811|4-[2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide|N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2)cc1|20|264.332|2.4251400000000007|99.74|2|4|0.0|4|2|2|20|0|0.3871169341358039|0.3389002757659639|2.0222962619143434|0.14387178449217|0|0|False|1|1
8812|4-decylbenzenesulfonic acid|CCCCCCCCCCc1ccc(S(=O)(=O)O)cc1|20|298.448|4.616500000000004|54.370000000000005|2|1|0.625|10|1|1|20|0|0.5064292028204929|0.2744108156418955|1.7678462898969336|-0.10011167178171|1|0|False|1|1
8813|4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid|N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1|25|340.427|2.8828400000000007|118.2|4|4|0.2631578947368421|10|2|2|25|0|0.3019578218783794|0.3990175563124754|1.993284605624096|-0.140894787079972|0|0|False|1|1
8814|4-(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1ccc(O)cc1|15|206.329|4.106000000000003|20.23|1|1|0.5714285714285714|2|1|1|15|0|0.7718376945063484|0.1815511633542241|2.03880530815303|-0.3525928294687267|1|0|False|1|1
8934|tetraphenylboranuide|c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1|25|319.236|3.064000000000002|0.0|0|0|0.0|4|4|4|25|0|0.5072817485112029|0.3194577377548049|1.9551802688134248|-0.069485330698524|1|0|False|1|1
8938|2-bromo-1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethanone|O=C(CBr)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1|24|388.3050000000001|3.5560000000000027|40.540000000000006|2|1|0.35|4|3|2|24|0|0.814252742797912|0.493477922370706|2.245266917702393|-0.5066613333972083|1|0|False|1|1
8939|2-chloro-1-[1-[hydroxy(diphenyl)methyl]piperidin-4-yl]ethanone|O=C(CCl)C1CCN(C(O)(c2ccccc2)c2ccccc2)CC1|24|343.8540000000001|3.3999000000000024|40.540000000000006|3|1|0.35|5|3|2|24|0|0.8458104353689035|0.5963373822041639|2.449957218705737|-0.4268884383598333|1|0|False|1|1
8940|1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-iodoethanone|O=C(CI)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1|24|435.3050000000002|3.5961000000000025|40.540000000000006|2|1|0.35|4|3|2|24|0|0.5893163887650017|0.5081933237056158|2.3443652454615904|-0.5397890354880415|1|0|False|1|1
8954|disodium;[4-[4-(sulfinatomethylamino)phenyl]sulfonylanilino]methanesulfinate|O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1|25|402.47500000000014|1.0163999999999995|138.45999999999998|8|2|0.1428571428571428|8|2|2|25|4|0.6240245616899809|0.5224193394198025|3.9486151139490175|-0.7930994924791199|1|0|False|1|1
8960|1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid|O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21|22|320.278|1.1199|128.97|6|3|0.0|1|3|2|22|0|0.4523274661228545|0.47722628361476|2.3505397848269123|0.5507127462075|1|0|True|1|1
8966|6-prop-2-enyl-5,7-dihydrobenzo[d][2]benzazepine|C=CCN1Cc2ccccc2-c2ccccc2C1|18|235.33|3.855200000000002|3.24|1|0|0.1764705882352941|2|3|2|18|0|0.7144854149733727|0.2934018903728354|2.035996848343149|-0.4536903191192832|1|0|False|1|1
8971|N'-(2-chloroethyl)-N-(6-chloro-2-methoxyacridin-9-yl)-N'-ethylpropane-1,3-diamine;dihydrochloride|CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12|27|406.3570000000002|5.4127000000000045|37.39|4|1|0.3809523809523809|9|3|3|27|0|0.2928593664358786|0.6801723366318885|2.3849567310687902|-1.088408396001319|0|0|True|1|1
8972|N'-(2-chloroethyl)-N-(6-chloro-2-methoxyacridin-9-yl)-N'-ethylpropane-1,3-diamine|CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12|27|406.3570000000002|5.4127000000000045|37.39|4|1|0.3809523809523809|9|3|3|27|0|0.2928593664358786|0.6801723366318885|2.3849567310687902|-1.088408396001319|0|0|True|1|1
8974|(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1O|20|301.69|-1.326600000000001|139.54000000000002|9|4|0.5|2|3|2|20|8|0.5004163603589038|0.2470037571067109|3.670382234961591|1.02327424522733|1|0|False|1|1
8975|(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O|20|285.235|-1.8409|139.54000000000002|9|4|0.5|2|3|2|20|8|0.4718336471857848|0.2411810471547769|3.742329367828722|1.06082713921308|1|0|False|1|1
8976|silver;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
8980|2-benzhydryloxy-N,N-dimethylethanamine;hydrochloride|CN(C)CCOC(c1ccccc1)c1ccccc1|19|255.361|3.3542000000000023|12.47|2|0|0.2941176470588235|6|2|2|19|0|0.784550440095116|0.2867758541830889|1.815224328139904|-0.5220783099457842|1|0|False|1|1
8982|(2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|29|414.4830000000001|2.4838|95.94|5|2|0.3809523809523809|5|4|2|29|6|0.7301048006129894|0.8429004520867989|3.400715101821481|0.1042188328261138|1|0|False|1|1
8986|2,4,6-tribromoaniline|Nc1c(Br)cc(Br)cc1Br|10|329.817|3.5563|26.02|1|1|0.0|0|1|1|10|0|0.7236683815856944|0.194329922788176|2.3384084199299515|-0.37960992657248|1|0|False|1|1
8989|(2R)-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol|Cc1cc(O)c(C)c2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2|30|416.6900000000003|8.531840000000004|29.46|2|1|0.7857142857142857|12|2|1|30|6|0.3697007878533773|0.240826592478067|3.817343026359272|1.6097359968343536|0|0|False|1|1
8993|N'-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine|CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1|19|295.839|3.364700000000002|19.37|4|0|0.3571428571428571|6|2|2|19|0|0.8144411549958077|0.4688501857546348|2.3889566358322085|-2.028532066279364|1|0|False|1|1
8994|4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid|O=C(Nc1ccc(C(=O)O)cc1)Oc1ccc(N(CCCl)CCCl)cc1|26|397.25800000000015|4.279700000000004|78.87|4|2|0.2222222222222222|8|2|2|26|0|0.6504654549229082|0.8050037588828424|2.2185217971559688|-0.8760158888632655|1|0|False|1|1
8996|N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide|COc1cc(C=NNC(=O)c2ccncc2)ccc1O|20|271.276|1.5597|83.81|5|2|0.0714285714285714|4|2|2|20|0|0.6525948404272542|0.7225998109195371|2.0039133662416404|-1.104072405983225|1|0|True|1|1
9001|disodium;4,5-dihydroxybenzene-1,3-disulfonate|O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1|16|268.224|-1.094|154.86|8|2|0.0|2|1|1|16|0|0.5056702284700286|0.2613848427426418|3.5905100138098707|-0.0970666967883749|1|0|True|1|1
9002|4,5-dihydroxybenzene-1,3-disulfonic acid|O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1|16|270.23999999999995|-0.4087999999999998|149.2|6|4|0.0|2|1|1|16|0|0.4181983470723409|0.2441508025080521|2.494753090732948|-0.0326573620701875|1|0|True|1|1
9012|(benzyldisulfanyl)methylbenzene|c1ccc(CSSCc2ccccc2)cc1|16|246.40000000000003|4.768200000000004|0.0|2|0|0.1428571428571428|5|2|2|16|0|0.5504188095909515|0.4157044727219173|1.798139114560783|-0.1536547769110687|1|0|False|1|1
9014|4-[(4-fluorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc(F)cc2)cc1|18|243.285|4.307100000000003|27.96|3|0|0.1428571428571428|3|2|2|18|0|0.7381593922311592|0.3810493419234988|2.0880896341367112|-1.3257137529122724|1|0|True|1|1
9040|2-[[2-[2-[diethyl-[(2-methoxyphenyl)methyl]azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-[(2-methoxyphenyl)methyl]azanium;dichloride|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1OC)Cc1ccccc1OC|38|528.7380000000003|3.349600000000004|76.66000000000001|4|2|0.5333333333333333|16|2|2|38|0|0.2588626635997869|0.6335212406479958|3.0777906056993194|-0.2697494104531289|0|0|False|1|1
9041|2-[[2-[2-[diethyl-[(2-methoxyphenyl)methyl]azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-[(2-methoxyphenyl)methyl]azanium|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1OC)Cc1ccccc1OC|38|528.7380000000003|3.349600000000004|76.66000000000001|4|2|0.5333333333333333|16|2|2|38|0|0.2588626635997869|0.6335212406479958|3.0777906056993194|-0.2697494104531289|0|0|False|1|1
9042|(2-chlorophenyl)methyl-[3-[[2-[3-[(2-chlorophenyl)methyl-diethylazaniumyl]propylamino]-2-oxoacetyl]amino]propyl]-diethylazanium;dichloride|CC[N+](CC)(CCCNC(=O)C(=O)NCCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|38|565.6300000000003|5.419400000000005|58.2|2|2|0.5333333333333333|16|2|2|38|0|0.1623370770123949|0.4260314563300914|3.0885644808807404|-0.5110499554955314|0|0|False|1|1
9043|(2-chlorophenyl)methyl-[3-[[2-[3-[(2-chlorophenyl)methyl-diethylazaniumyl]propylamino]-2-oxoacetyl]amino]propyl]-diethylazanium|CC[N+](CC)(CCCNC(=O)C(=O)NCCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|38|565.6300000000003|5.419400000000005|58.2|2|2|0.5333333333333333|16|2|2|38|0|0.1623370770123949|0.4260314563300914|3.0885644808807404|-0.5110499554955314|0|0|False|1|1
9044|benzyl-[2-[[2-[2-[benzyl(diethyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium;dichloride|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1)Cc1ccccc1|34|468.6860000000002|3.332400000000004|58.2|2|2|0.5|14|2|2|34|0|0.3300754131031555|0.4332347915544401|2.8893937938707754|-0.2521224795117882|1|0|False|1|1
9045|benzyl-[2-[[2-[2-[benzyl(diethyl)azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1)Cc1ccccc1|34|468.6860000000002|3.332400000000004|58.2|2|2|0.5|14|2|2|34|0|0.3300754131031555|0.4332347915544401|2.8893937938707754|-0.2521224795117882|1|0|False|1|1
9046|(8R,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol|C#CC1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CCC21C|27|364.52900000000017|5.228400000000006|29.46|2|1|0.68|2|5|1|27|10|0.7283713862390043|0.2787594432105624|3.932138344026024|1.1343837682739215|0|0|False|1|1
9047|4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide|COc1nccnc1NS(=O)(=O)c1ccc(N)cc1|19|280.309|0.8681999999999999|107.2|6|2|0.0909090909090909|4|2|2|19|0|0.8045216732232587|0.647293412570336|2.160921512465011|-1.4924645778654475|1|0|False|1|1
9048|1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride|CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1|17|251.72100000000003|1.5255000000000003|79.99999999999999|5|2|0.2727272727272727|1|2|1|17|0|0.7943028550339224|0.4102331455675293|2.566057886188384|-0.6058665594686237|1|0|False|1|1
9049|1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine|CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1|17|251.72100000000003|1.5255000000000003|79.99999999999999|5|2|0.2727272727272727|1|2|1|17|0|0.7943028550339224|0.4102331455675293|2.566057886188384|-0.6058665594686237|1|0|False|1|1
9056|5,6,8,9,10,11-hexahydronaphtho[1,2-b]phenanthrene|c1ccc2c(c1)CCc1cc3c4c(ccc3cc1-2)CCCC4|22|284.40200000000004|5.484200000000004|0.0|0|0|0.2727272727272727|0|5|3|22|0|0.5122288663244727|0.2735529164071332|2.195777902641304|0.1680116625281591|0|0|False|1|1
9057|12,13-dihydronaphtho[1,2-b]phenanthrene|c1ccc2c(c1)CCc1cc3c(ccc4ccccc43)cc1-2|22|280.37|5.758600000000004|0.0|0|0|0.0909090909090909|0|5|4|22|0|0.359232686411077|0.2411857391982984|1.9254925879559897|0.0591060928733|0|0|False|1|1
9059|2-amino-3-[5-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid|NC(Cc1c[nH]c2ccc(N(CCCl)CCCl)cc12)C(=O)O|22|344.242|2.4063|82.35000000000001|3|3|0.4|8|2|2|22|2|0.6424922154419346|0.5926887579186576|3.031412052317969|-0.0580265072462999|1|0|False|1|1
9060|(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid|NC(Cc1c[nH]c2ccccc12)C(=O)O|15|204.229|1.1223000000000003|79.11|2|3|0.1818181818181818|3|2|2|15|2|0.7005840997557369|0.3895411040569595|2.300633991921078|0.392148193451918|1|0|False|1|1
9064|(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2|21|290.271|1.5460999999999998|110.38|6|5|0.2|1|3|2|21|4|0.5095927314649248|0.2854112416593601|3.3440942702031604|2.3041703637234243|1|0|True|1|1
9066|N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;hydrochloride|CN(C)CCN(Cc1ccccc1)c1ccccn1|19|255.36500000000004|2.649800000000001|19.37|3|0|0.3125|6|2|2|19|0|0.7908033413514378|0.3845004994741313|1.946921391076966|-1.227949788801784|1|0|False|1|1
9077|1-(5-nitrofuran-2-yl)-N-phenylmethanimine|O=[N+]([O-])c1ccc(C=Nc2ccccc2)o1|16|216.196|2.938400000000001|68.64|4|0|0.0|3|2|2|16|0|0.4496057060977749|0.5246925778517288|2.3070136927396376|-1.6739604737901246|1|0|False|1|1
9132|6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene|c1cc2ccc3cncc4ccc(c1)c2c34|16|203.244|3.979000000000002|12.89|1|0|0.0|0|4|4|16|0|0.3938070724969092|0.1692012358538908|2.034470590732946|-0.282893169749225|1|0|False|1|1
9134|12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene|c1ccc2c(c1)ccc1[nH]c3ccc4ccccc4c3c12|21|267.331|5.627500000000003|15.79|0|1|0.0|0|5|5|21|0|0.3741648711289406|0.167031536266635|1.8858372430401449|0.0543812060224571|0|0|False|1|1
9136|benzo[c]phenanthrene|c1ccc2c(c1)ccc1ccc3ccccc3c12|18|228.294|5.146200000000003|0.0|0|0|0.0|0|4|4|18|0|0.3651778128862645|0.2283774667001771|1.4362184507755875|-0.0310033453953|0|0|False|1|1
9141|9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene|c1ccc2c(c1)ccc1c3ccccc3c3ncccc3c21|22|279.34200000000004|5.694400000000004|12.89|1|0|0.0|0|5|5|22|0|0.3315303287503581|0.1507462353909346|1.8708820984454988|-0.1166775251632454|0|0|False|1|1
9143|acephenanthrylene|C1=Cc2cc3ccccc3c3cccc1c23|16|202.256|4.4768000000000026|0.0|0|0|0.0|0|4|3|16|0|0.3687663697638187|0.2509673541742716|2.135230206117564|0.5525704782652127|1|0|False|1|1
9144|pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene|c1cc2c3c(c1)ccc1ccc4cccc-2c4c13|18|226.278|5.1266000000000025|0.0|0|0|0.0|0|5|4|18|0|0.3211286934272561|0.2279020723780905|1.899628707185844|0.0242746676210777|0|0|False|1|1
9146|pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene|c1ccc2c(c1)-c1cccc3cc4ccccc4c-2c13|20|252.316|5.640400000000003|0.0|0|0|0.0|0|5|4|20|0|0.3127510250214632|0.2340505852450349|1.8579888723145144|0.20442000222523|0|0|False|1|1
9150|7H-benzo[c]fluorene|c1ccc2c(c1)Cc1ccc3ccccc3c1-2|17|216.283|4.411000000000002|0.0|0|0|0.0588235294117647|0|4|3|17|0|0.4081609087149584|0.2545009444393468|1.796814093152772|0.2205304358281|1|0|False|1|1
9151|naphtho[2,1-b][1]benzothiole|c1ccc2c(c1)ccc1sc3ccccc3c12|17|234.323|5.207700000000003|0.0|1|0|0.0|0|4|4|17|0|0.3916722982011528|0.2552155726451066|1.803259342021553|-0.8424202052105529|0|0|False|1|1
9152|pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene|c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12|20|252.316|5.640400000000003|0.0|0|0|0.0|0|5|4|20|0|0.3343284635921571|0.2340505852450349|1.8079673338529751|0.06906568569228|0|0|False|1|1
9153|pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene|c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13|20|252.316|5.640400000000003|0.0|0|0|0.0|0|5|4|20|0|0.3127510250214632|0.2340505852450349|1.7691034876991305|-0.0730216221500699|0|0|False|1|1
9154|fluoranthene|c1ccc2c(c1)-c1cccc3cccc-2c13|16|202.256|4.487200000000002|0.0|0|0|0.0|0|4|3|16|0|0.3939255662200397|0.2509696667594771|1.5756775760992436|-0.1536701074146|1|0|False|1|1
9155|11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene|c1cnc2c(c1)-c1cccc3cccc-2c13|16|203.244|3.882200000000002|12.89|1|0|0.0|0|4|3|16|0|0.4223257277892724|0.190859272683417|1.9173263599637167|-0.3299418506182249|1|0|False|1|1
9156|4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene|c1ccc2c(c1)-c1cccc3nccc-2c13|16|203.244|3.882200000000002|12.89|1|0|0.0|0|4|3|16|0|0.4223257277892724|0.190859272683417|1.871126359963716|-0.1647097849707562|1|0|False|1|1
9157|2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene|c1ccc2c(c1)-c1cccc3ccnc-2c13|16|203.244|3.882200000000002|12.89|1|0|0.0|0|4|3|16|0|0.4223257277892724|0.190859272683417|1.935851359963717|0.1829848146874625|1|0|False|1|1
9158|benzo[k]fluoranthene|c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12|20|252.316|5.640400000000003|0.0|0|0|0.0|0|5|4|20|0|0.3343284635921571|0.2340505852450349|1.7659092845514053|-0.05921436576498|0|0|False|1|1
9159|pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene|c1ccc2c3c(ccc2c1)-c1c(ccc2ccccc12)C3|21|266.343|5.564200000000003|0.0|0|0|0.0476190476190476|0|5|4|21|0|0.3438118235726243|0.2376895976943051|1.9965293347178843|0.4051515561543142|0|0|False|1|1
9160|12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene|c1ccc2c(c1)ccc1c2[nH]c2ccc3ccccc3c21|21|267.331|5.627500000000003|15.79|0|1|0.0|0|5|5|21|0|0.3741648711289406|0.167031536266635|1.96439307098162|0.1833601141217429|0|0|False|1|1
9170|triphenylene|c1ccc2c(c1)c1ccccc1c1ccccc21|18|228.294|5.146200000000003|0.0|0|0|0.0|0|4|4|18|0|0.3651778128862645|0.2283774667001771|1.0|-0.0861699321444388|0|0|False|1|1
9171|chrysene|c1ccc2c(c1)ccc1c3ccccc3ccc21|18|228.294|5.146200000000003|0.0|0|0|0.0|0|4|4|18|0|0.3651778128862645|0.2283774667001771|1.3450182576948784|-0.1417536662133555|0|0|False|1|1
9172|naphtho[2,1-f]isoquinoline|c1ccc2c(c1)ccc1c3ccncc3ccc21|18|229.282|4.541200000000003|12.89|1|0|0.0|0|4|4|18|0|0.4032492916389344|0.1739037603799544|1.7953744003508874|-0.4264555274821333|1|0|False|1|1
9173|naphtho[2,1-f]quinoline|c1ccc2c(c1)ccc1c3cccnc3ccc21|18|229.282|4.541200000000003|12.89|1|0|0.0|0|4|4|18|0|0.4032492916389344|0.1739037603799544|1.6853461952226834|-0.4944485421690777|1|0|False|1|1
9174|naphtho[1,2-h]quinoline|c1ccc2c(c1)ccc1c2ccc2cccnc21|18|229.282|4.541200000000003|12.89|1|0|0.0|0|4|4|18|0|0.4032492916389344|0.1739037603799544|1.7610205541970425|-0.4422522613800778|1|0|False|1|1
9175|5a,6-dihydropentaphene|C1=c2ccccc2=CC2CC=c3cc4ccccc4cc3=C12|22|280.37|2.0657|0.0|0|0|0.0909090909090909|0|5|3|22|2|0.5912236839293659|0.268213451271024|3.560385169364856|0.8157011049641546|1|0|False|1|1
9179|naphtho[2,3-f]quinoline|c1ccc2cc3c(ccc4ncccc43)cc2c1|18|229.282|4.541200000000003|12.89|1|0|0.0|0|4|4|18|0|0.3184166541073734|0.1739037603799544|1.7748692721457608|-0.3547707472106889|1|0|False|1|1
9180|benzo[a]acridine|c1ccc2nc3ccc4ccccc4c3cc2c1|18|229.282|4.541200000000003|12.89|1|0|0.0|0|4|4|18|0|0.3184166541073734|0.1739037603799544|1.6416923490688389|-0.4692157895783555|1|0|False|1|1
9181|benzo[c]acridine|c1ccc2nc3c(ccc4ccccc43)cc2c1|18|229.282|4.541200000000003|12.89|1|0|0.0|0|4|4|18|0|0.3184166541073734|0.1739037603799544|1.7102795285560184|-0.4783346561802888|1|0|False|1|1
9182|6H-thiochromeno[4,3-b]quinoline|c1ccc2c(c1)SCc1cc3ccccc3nc1-2|18|249.338|4.507500000000003|12.89|2|0|0.0625|0|4|3|18|0|0.5812108470761379|0.2402295468427501|2.121138502914992|-0.826697696335172|1|0|False|1|1
9187|naphtho[2,3-e][1]benzothiole|c1ccc2cc3c(ccc4sccc43)cc2c1|17|234.323|5.207700000000003|0.0|1|0|0.0|0|4|4|17|0|0.3663939092076644|0.2552155726451066|1.940170654238745|-0.9473886246381998|0|0|False|1|1
9188|naphtho[2,3-g][1]benzothiole|c1ccc2cc3c(ccc4ccsc43)cc2c1|17|234.323|5.207700000000003|0.0|1|0|0.0|0|4|4|17|0|0.3663939092076644|0.2552155726451066|2.0536412424740416|-0.7206409222962588|0|0|False|1|1
9195|11H-benzo[a]fluorene|c1ccc2c(c1)Cc1c-2ccc2ccccc12|17|216.283|4.411000000000003|0.0|0|0|0.0588235294117647|0|4|3|17|0|0.4081609087149584|0.2545009444393468|1.7835978035600135|0.0857405235485058|1|0|False|1|1
9196|11H-benzo[a]carbazole|c1ccc2c(c1)ccc1c3ccccc3[nH]c21|17|217.271|4.474300000000002|15.79|0|1|0.0|0|4|4|17|0|0.4468790282326825|0.1927564060040001|1.7403923736957605|0.1048075867650823|1|0|False|1|1
9197|thiochromeno[4,3-b]indole|c1ccc2c3csc4ccccc4c-3nc2c1|17|235.311|4.554300000000002|12.89|2|0|0.0|0|4|2|17|0|0.435329999891746|0.2152794323266458|1.9282358126097865|-1.126730851968094|1|0|False|1|1
9198|naphtho[1,2-b][1]benzothiole|c1ccc2c(c1)ccc1c3ccccc3sc21|17|234.323|5.207700000000003|0.0|1|0|0.0|0|4|4|17|0|0.3916722982011528|0.2552155726451066|1.777212283198022|-1.0095575601072588|0|0|False|1|1
9199|pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene|c1ccc2cc3c(cc2c1)Cc1ccc2ccccc2c1-3|21|266.343|5.564200000000003|0.0|0|0|0.0476190476190476|0|5|4|21|0|0.3438118235726242|0.2376895976943051|1.978157906146457|0.2765466190272715|0|0|False|1|1
9200|12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene|c1ccc2c(c1)ccc1c3ccc4ccccc4c3[nH]c21|21|267.331|5.627500000000003|15.79|0|1|0.0|0|5|5|21|0|0.3741648711289406|0.167031536266635|1.9090429842883232|0.0720679937326476|0|0|False|1|1
9201|11H-benzo[b]fluorene|c1ccc2c(c1)Cc1cc3ccccc3cc1-2|17|216.283|4.411000000000002|0.0|0|0|0.0588235294117647|0|4|3|17|0|0.4081609087149584|0.2545009444393468|1.7690050433790176|-0.0628739150905588|1|0|False|1|1
9202|5H-benzo[b]carbazole|c1ccc2cc3c(cc2c1)[nH]c1ccccc13|17|217.271|4.474300000000002|15.79|0|1|0.0|0|4|4|17|0|0.4468790282326825|0.1927564060040001|1.7451190705283397|0.1444375087855529|1|0|False|1|1
9203|naphtho[2,3-b][1]benzothiole|c1ccc2cc3c(cc2c1)sc1ccccc13|17|234.323|5.207700000000003|0.0|1|0|0.0|0|4|4|17|0|0.3916722982011528|0.2552155726451066|1.8271670343292463|-0.8168571608656706|0|0|False|1|1
9217|phenoxathiine|c1ccc2c(c1)Oc1ccccc1S2|14|200.262|3.943500000000001|9.23|2|0|0.0|0|3|2|14|0|0.543195199210991|0.1904273961216908|2.042697069208621|-0.4709726815027215|1|0|False|1|1
9276|17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol|COc1ccc2c(c1O)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3|24|325.36400000000015|2.881600000000001|51.16000000000001|5|1|0.3684210526315789|1|5|2|24|2|0.8736024618305053|0.5952647941452521|3.259543232768909|1.7386341750070164|1|0|False|1|1
9277|trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium;bromide|CC(C(=O)N1c2ccccc2Sc2ccccc21)[N+](C)(C)C|22|313.4460000000001|3.9106000000000014|20.31|2|0|0.2777777777777778|2|3|2|22|2|0.7835388132105796|0.2888423871867704|3.0762872099472247|-0.5023405554040591|1|0|False|1|1
9278|trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium|CC(C(=O)N1c2ccccc2Sc2ccccc21)[N+](C)(C)C|22|313.4460000000001|3.9106000000000014|20.31|2|0|0.2777777777777778|2|3|2|22|2|0.7835388132105796|0.2888423871867704|3.0762872099472247|-0.5023405554040591|1|0|False|1|1
9279|methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium;bromide|CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C|27|368.4970000000001|4.730800000000005|35.53|3|0|0.4347826086956521|6|3|2|27|0|0.5460960608858308|0.5003286993196475|2.788649654145713|0.1013090006728889|1|0|False|1|1
9283|2,3,5-triphenyltetrazol-2-ium;chloride|c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1|23|299.357|3.211000000000001|34.59|3|0|0.0|3|4|4|23|0|0.5444323584138374|0.4136433340230795|2.2792247228066103|-0.8302997871751348|1|0|False|1|1
9284|2,3,5-triphenyltetrazol-2-ium|c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1|23|299.357|3.211000000000001|34.59|3|0|0.0|3|4|4|23|0|0.5444323584138374|0.4136433340230795|2.2792247228066103|-0.8302997871751348|1|0|False|1|1
9299|N-[(2,4-dichlorophenoxy)-methoxyphosphinothioyl]propan-2-amine|COP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl|17|314.174|4.241100000000003|30.49|3|1|0.4|5|1|1|17|2|0.82354782689751|0.382469390215354|3.327108114298376|-0.6504062849345355|1|0|False|1|1
9300|N-[(4-tert-butyl-2-chlorophenoxy)-methoxyphosphoryl]methanamine|CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl|18|291.71500000000003|3.9902000000000033|47.56|3|1|0.5|4|1|1|18|2|0.8521807961699889|0.4078978424116596|3.074919806240242|-0.7361785997385835|1|0|False|1|1
9303|bis(2-hydroxyethyl)azanium;2-(3,5-diiodo-4-oxopyridin-1-yl)acetate|O=C([O-])Cn1cc(I)c(=O)c(I)c1|13|403.921|-0.1925999999999998|62.13|4|0|0.1428571428571428|2|1|1|13|0|0.6428225082388531|0.3852215256398871|3.841589071275795|-0.4594066706245382|1|0|False|1|1
9304|2-(3,5-diiodo-4-oxopyridin-1-yl)acetic acid|O=C(O)Cn1cc(I)c(=O)c(I)c1|13|404.929|1.1421|59.3|3|1|0.1428571428571428|2|1|1|13|0|0.751934431516721|0.4047286984943615|3.126675496615161|-0.1819512173782307|1|0|False|1|1
9305|(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid|NC(Cc1cc(I)c(O)c(I)c1)C(=O)O|15|432.98300000000006|1.5557999999999998|83.55|3|3|0.2222222222222222|3|1|1|15|2|0.6327331515205669|0.420523946199552|2.9938728761138087|0.7375940737226334|1|0|False|1|1
9307|(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid|COc1cc(CC(N)C(=O)O)ccc1O|15|211.217|0.3551999999999998|92.78|4|3|0.3|4|1|1|15|2|0.6680555259056564|0.4040623890950659|2.2809592666463523|1.0173546521946666|1|0|False|1|1
9331|1-(3-cyano-3,3-diphenylpropyl)-4-piperidin-1-ylpiperidine-4-carboxamide|N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1|32|430.5960000000001|3.692180000000001|73.36|4|1|0.4814814814814814|7|4|2|32|0|0.7270325196238637|0.8370401758364608|2.708310625770625|-0.5828349299629251|1|0|False|1|1
9339|3-methyl-2,4-dinitro-6-propan-2-ylphenol|Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]|17|240.215|2.640420000000001|106.51000000000002|5|1|0.4|3|1|1|17|0|0.6450452038706177|0.4537746884778696|2.5913978877439554|-0.3332916231874059|1|0|False|1|1
9340|1-[(4-chlorophenyl)-phenylmethyl]piperazine|Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1|20|286.80600000000004|3.334600000000002|15.27|2|1|0.2941176470588235|3|3|2|20|2|0.9309583244785398|0.3394191602476179|2.2852618910826354|-1.0483991833215052|1|0|False|1|1
9344|2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid|CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1|28|403.81800000000015|2.5727000000000007|112.93000000000002|5|3|0.25|5|3|2|28|4|0.6611706059916431|0.7326927304194211|3.1339103009478304|0.2737209554938665|1|0|False|1|1
9345|2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol|CCC1(O)CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C|25|347.4990000000001|3.810100000000003|41.93|4|1|0.7142857142857143|5|3|1|25|6|0.8793613536520547|0.4974798239987673|3.7225951706575007|1.0602127151044356|1|0|False|1|1
9348|2-hydroxy-3-phenylbenzoic acid|O=C(O)c1cccc(-c2ccccc2)c1O|16|214.22|2.757400000000001|57.53|2|2|0.0|2|2|2|16|0|0.8076343198263986|0.3999158842216091|1.5930130907329474|0.155377546135075|1|0|False|1|1
9350|1-(2,2-diphenylethenyl)-3-fluorobenzene|Fc1cccc(C=C(c2ccccc2)c2ccccc2)c1|21|274.338|5.4146000000000045|0.0|0|0|0.0|3|3|3|21|0|0.5597393719236915|0.3273766747695938|1.704006399588497|-0.654677268249281|0|0|False|1|1
9352|N-(7-acetamido-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2|21|280.327|3.1746000000000008|58.2|2|2|0.1764705882352941|2|3|2|21|0|0.7571530455272678|0.4315293115351464|1.9640165017881013|-0.6498535712805095|1|0|False|1|1
9363|N,N-diethyl-4-hydroxy-3-methoxybenzamide|CCN(CC)C(=O)c1ccc(O)c(OC)c1|16|223.272|1.8828|49.77000000000001|3|1|0.4166666666666667|4|1|1|16|0|0.8474983482243595|0.3766338781763028|1.7645227150621068|-0.7765526272926186|1|0|False|1|1
9365|N-[5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]benzamide|NC(N)=NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc2ccccc2c1|30|403.4860000000001|2.6305000000000023|122.6|3|4|0.1739130434782608|8|3|3|30|2|0.2622360266435661|0.4946918425967842|2.46703434873805|-0.3427552426870967|0|0|False|1|1
9369|2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid|NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O|16|226.236|-1.1295999999999988|121.1|4|4|0.4444444444444444|6|1|1|16|2|0.488769316644983|0.3009817540928117|2.7414581896243337|-0.1555225146103437|1|0|False|1|1
9370|2,6-diiodo-4-nitrophenol|O=[N+]([O-])c1cc(I)c(O)c(I)c1|12|390.902|2.5096|63.370000000000005|3|1|0.0|1|1|1|12|0|0.454997733451981|0.3862675467913161|2.6329370949065964|-0.7145621120628333|1|0|False|1|1
9371|2-chloro-N,N-bis(furan-2-ylmethyl)ethanamine;hydrochloride|ClCCN(Cc1ccco1)Cc1ccco1|16|239.702|3.1136000000000017|29.520000000000003|3|0|0.3333333333333333|6|2|2|16|0|0.7257772284452735|0.4167691833745941|2.311271224939168|-1.2294104097807812|1|0|False|1|1
9372|2-chloro-N,N-bis(furan-2-ylmethyl)ethanamine|ClCCN(Cc1ccco1)Cc1ccco1|16|239.702|3.1136000000000017|29.520000000000003|3|0|0.3333333333333333|6|2|2|16|0|0.7257772284452735|0.4167691833745941|2.311271224939168|-1.2294104097807812|1|0|False|1|1
9375|N'-benzyl-2,2-dimethylpropanehydrazide|CC(C)(C)C(=O)NNCc1ccccc1|15|206.289|1.8535|41.13|2|2|0.4166666666666667|3|1|1|15|0|0.7410250840301768|0.2762813744839643|1.9805743946012893|-0.8976006029860535|1|0|False|1|1
9376|3-chloro-N-(2-phenylethyl)propanamide|O=C(CCCl)NCCc1ccccc1|14|211.692|1.9742|29.1|1|1|0.3636363636363636|5|1|1|14|0|0.7418749939227619|0.2270555492418745|1.5913075087690611|-0.914094939635807|1|0|False|1|1
9393|benzyl-[3-[[4-[3-[benzyl(diethyl)azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl]-diethylazanium;dichloride|CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)Cc2ccccc2)=CC1=O)Cc1ccccc1|40|546.8000000000004|4.9790000000000045|58.2|4|2|0.4705882352941176|18|3|2|40|0|0.1573558515380741|0.6126903660292967|3.2751717337429787|0.24035281921983|0|0|True|1|1
9394|benzyl-[3-[[4-[3-[benzyl(diethyl)azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl]-diethylazanium|CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)Cc2ccccc2)=CC1=O)Cc1ccccc1|40|546.8000000000004|4.9790000000000045|58.2|4|2|0.4705882352941176|18|3|2|40|0|0.1573558515380741|0.6126903660292967|3.2751717337429787|0.24035281921983|0|0|True|1|1
9398|1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene|O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)ccc1F|23|344.25100000000003|2.6140000000000008|120.42000000000002|6|0|0.0|4|2|2|23|0|0.4773898174514568|0.5720728653305533|2.237822749014187|-1.395758996018087|1|0|False|1|1
9408|5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene|c1cc2ccc3ccnc4ccc(c1)c2c34|16|203.244|3.979000000000002|12.89|1|0|0.0|0|4|4|16|0|0.3938070724969092|0.1692012358538908|1.9868513599637168|-0.1972358948140375|1|0|False|1|1
9410|(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride|CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3|20|267.328|2.8499000000000025|43.7|3|2|0.2941176470588235|0|4|2|20|2|0.7213394581196795|0.4337170693980839|2.963391335946424|1.4485963599090546|1|0|True|1|1
9411|5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione|CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O|14|261.119|1.57852|54.86|3|1|0.5555555555555556|2|1|1|14|2|0.8781961394589669|0.3501588387473275|3.236518271996112|-0.9454173459642928|1|0|False|1|1
9412|5-bromo-6-methyl-3-propan-2-yl-1H-pyrimidine-2,4-dione|Cc1[nH]c(=O)n(C(C)C)c(=O)c1Br|13|247.092|1.18842|54.86|3|1|0.5|1|1|1|13|0|0.809824839764554|0.318703987014676|2.721378211547288|-0.9558951995368536|1|0|False|1|1
9413|7-[2-(diethylamino)ethyl]-8-[hydroxy(phenyl)methyl]-1,3-dimethylpurine-2,6-dione|CCN(CC)CCn1c(C(O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C|28|385.46800000000025|0.8572000000000002|85.28999999999999|8|1|0.45|7|3|3|28|2|0.6519732274852637|0.6476106759441411|2.950092233963641|-1.1728137441938251|1|0|False|1|1
9417|2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol|OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1|27|363.50500000000017|3.308500000000002|29.950000000000003|4|1|0.391304347826087|6|4|2|27|0|0.8528457561397796|0.6592283474181294|2.3188032695303296|-0.5226309161887889|1|0|False|1|1
9418|dimethyl-[2-(11-methyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;chloride|CN1c2ccccc2C(=O)N(CC[NH+](C)C)c2ccccc21|22|296.394|1.5592|27.99000000000001|2|1|0.2777777777777778|3|3|2|22|0|0.930796543522439|0.3832778940972832|2.929297054457228|-0.5177768525999|1|0|False|1|1
9419|5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one|CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21|22|295.386|2.976300000000001|26.79|3|0|0.2777777777777778|3|3|2|22|0|0.8707631556803019|0.3969636792970137|2.0479513968889904|-0.8900382615578093|1|0|False|1|1
9420|4-N-(2-chloro-7-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;methanesulfonic acid|CCN(CC)CCCC(C)Nc1c2cc(Cl)ccc2nc2ccc(OC)cc12|28|399.9660000000002|5.972400000000006|37.39|4|1|0.4347826086956521|9|3|3|28|2|0.4493831432285027|0.676168544526056|2.76815969055768|-0.9551950190498252|0|0|True|1|1
9421|4-N-(2-chloro-7-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine|CCN(CC)CCCC(C)Nc1c2cc(Cl)ccc2nc2ccc(OC)cc12|28|399.9660000000002|5.972400000000006|37.39|4|1|0.4347826086956521|9|3|3|28|2|0.4493831432285027|0.676168544526056|2.76815969055768|-0.9551950190498252|0|0|True|1|1
9423|N-butyl-1,2,3,4-tetrahydroacridin-9-amine|CCCCNc1c2c(nc3ccccc13)CCCC2|19|254.37699999999995|4.325600000000003|24.92|2|1|0.4705882352941176|4|3|2|19|0|0.821595588229708|0.3852610671021595|2.0657788885794623|-0.9171799302032526|1|0|False|1|1
9424|16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;sulfate|COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2|25|336.3670000000001|3.096300000000001|40.8|4|0|0.25|2|5|3|25|0|0.6744905567941374|0.5433690336473181|2.7871098241639967|1.302416166002364|1|0|False|1|1
9425|2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrochloride|CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21|35|480.64900000000034|4.943400000000005|52.19000000000001|6|1|0.5862068965517241|7|5|2|35|8|0.6056838132410554|0.7825352277176597|3.9072731457161214|0.9565622507381824|1|1|False|1|1
9426|2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine|CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21|35|480.64900000000034|4.943400000000005|52.19000000000001|6|1|0.5862068965517241|7|5|2|35|8|0.6056838132410554|0.7825352277176597|3.9072731457161214|0.9565622507381824|1|1|False|1|1
9427|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F|18|262.193|-2.7128|124.78000000000002|7|4|0.5555555555555556|2|2|1|18|8|0.4589724872286167|0.2231123506992553|3.5411815858417874|0.9063847978985|1|0|False|1|1
9429|N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide|CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1|30|446.6420000000003|3.177100000000001|47.1|6|0|0.4545454545454545|6|4|2|30|0|0.6793152813864477|0.6331311452823221|2.4110157521952047|-1.79135848829516|1|0|False|1|1
9430|N-ethyl-5,6,7,8-tetrahydroacridin-1-amine|CCNc1cccc2nc3c(cc12)CCCC3|17|226.32299999999992|3.5454000000000025|24.92|2|1|0.4|2|3|2|17|0|0.8467603305610887|0.3277044199267201|2.107813043379018|-1.179009635379047|1|0|False|1|1
9431|N-pentyl-1,2,3,4-tetrahydroacridin-9-amine|CCCCCNc1c2c(nc3ccccc13)CCCC2|20|268.404|4.715700000000004|24.92|2|1|0.5|5|3|2|20|0|0.7939068068307547|0.40099794409566|2.0666107106456746|-0.77206263702094|1|0|False|1|1
9432|N-methyl-5,6,7,8-tetrahydroacridin-1-amine|CNc1cccc2nc3c(cc12)CCCC3|16|212.296|3.1553000000000013|24.92|2|1|0.3571428571428571|1|3|2|16|0|0.7850708610818258|0.3001962037844585|2.13517466192771|-0.98395342338185|1|0|False|1|1
9434|9H-fluoren-9-yl-[6-[9H-fluoren-9-yl(dimethyl)azaniumyl]hexyl]-dimethylazanium;dibromide|C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21|38|502.74600000000027|8.239600000000008|0.0|0|0|0.3333333333333333|9|6|4|38|0|0.1596591824529376|0.3041934344017187|2.9091216791178702|0.0589171342504236|0|0|False|1|1
9435|N-cyclohexylcyclohexanamine;2-cyclohexyl-4,6-dinitrophenol|O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1|19|266.253|3.256300000000002|106.51000000000002|5|1|0.5|3|2|1|19|0|0.6669930006328431|0.4690100233013888|2.3144894760688963|-0.5356172878532315|1|0|False|1|1
9437|2,2,2-trifluoro-N-(9-oxofluoren-2-yl)acetamide|O=C1c2ccccc2-c2ccc(NC(=O)C(F)(F)F)cc21|21|291.228|3.3988000000000005|46.17|2|1|0.0666666666666666|1|3|2|21|0|0.7466043530875944|0.3806989329699136|2.002348660219967|-0.7921150296006191|1|0|False|1|1
9438|2-fluoro-N-naphthalen-1-ylacetamide|O=C(CF)Nc1cccc2ccccc12|15|203.216|2.7478000000000016|29.1|1|1|0.0833333333333333|2|2|2|15|0|0.7984119703606939|0.2752935300045987|1.7325037807001618|-1.2342708115465528|1|0|False|1|1
9439|N-ethyl-2-fluoro-N-(naphthalen-1-ylmethyl)ethanamine|CCN(CCF)Cc1cccc2ccccc12|17|231.31400000000005|3.6312000000000015|3.24|1|0|0.3333333333333333|5|2|2|17|0|0.7591732463733033|0.3406499380383531|2.0197325159064903|-1.295230166941094|1|0|False|1|1
9440|2-fluoro-N-methyl-N-(naphthalen-1-ylmethyl)ethanamine|CN(CCF)Cc1cccc2ccccc12|16|217.287|3.241100000000002|3.24|1|0|0.2857142857142857|4|2|2|16|0|0.7595747397258213|0.3269613321946364|1.978745465314887|-1.2395301506280998|1|0|False|1|1
9441|1,2,3,4,5-pentachloro-6-fluorobenzene|Fc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|12|268.329|5.0927|0.0|0|0|0.0|0|1|1|12|0|0.4537594059086725|0.1728340847584701|2.458395868242791|-0.5050908448201833|0|0|False|1|1
9443|2,4-dichloro-1-(trifluoromethyl)benzene|FC(F)(F)c1ccc(Cl)cc1Cl|12|215.001|4.012200000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.6126629708328966|0.1634512428986067|1.8404234472639176|-1.4884784797715076|1|0|False|1|1
9444|4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one|Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1|17|244.207|-3.168|143.72000000000003|9|4|0.625|2|2|1|17|8|0.4262474653048269|0.1600443394800391|3.687407323630228|1.3188208399256056|1|0|False|1|1
9445|3,5-dichloro-2-hydroxybenzoic acid|O=C(O)c1cc(Cl)cc(Cl)c1O|12|207.012|2.3972|57.53|2|2|0.0|1|1|1|12|0|0.7426057269933065|0.2605671747810023|1.9081222065691268|-0.4966482840882416|1|0|False|1|1
9448|2-fluoro-N,N-dimethyl-4-phenyldiazenylaniline|CN(C)c1ccc(N=Nc2ccccc2)cc1F|18|243.285|4.307100000000003|27.96|3|0|0.1428571428571428|3|2|2|18|0|0.7381593922311592|0.3810493419234988|2.29406338979282|-1.458652453250772|1|0|True|1|1
9458|2-acetyloxy-4-(trifluoromethyl)benzoic acid|CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O|17|248.156|2.3289|63.60000000000001|3|1|0.2|2|1|1|17|0|0.6440123541616238|0.3596666310277608|1.992489309113284|-0.3978245838986294|1|0|False|1|1
9459|1-benzyl-1-phenylguanidine;hydrochloride|N=C(N)N(Cc1ccccc1)c1ccccc1|17|225.295|2.5866700000000007|53.11000000000001|1|2|0.0714285714285714|3|2|2|17|0|0.622813053713639|0.3575744619278189|1.828257162688281|-0.958139405336506|1|0|False|1|1
9460|1-benzyl-1-phenylguanidine|N=C(N)N(Cc1ccccc1)c1ccccc1|17|225.295|2.5866700000000007|53.11000000000001|1|2|0.0714285714285714|3|2|2|17|0|0.622813053713639|0.3575744619278189|1.828257162688281|-0.958139405336506|1|0|False|1|1
9464|2-fluoro-N-naphthalen-2-ylacetamide|O=C(CF)Nc1ccc2ccccc2c1|15|203.216|2.7478000000000007|29.1|1|1|0.0833333333333333|2|2|2|15|0|0.798411970360694|0.2752935300045987|1.7314959095015912|-1.236513877962233|1|0|False|1|1
9469|1-phenyl-2-(pyridin-2-ylamino)ethanol;hydrochloride|OC(CNc1ccccn1)c1ccccc1|16|214.268|2.2271|45.15|3|2|0.1538461538461538|4|2|2|16|2|0.8199326014326019|0.5235975473996245|2.206974623190767|-0.9407027959231936|1|0|False|1|1
9470|1-phenyl-2-(pyridin-2-ylamino)ethanol|OC(CNc1ccccn1)c1ccccc1|16|214.268|2.2271|45.15|3|2|0.1538461538461538|4|2|2|16|2|0.8199326014326019|0.5235975473996245|2.206974623190767|-0.9407027959231936|1|0|False|1|1
9472|9-fluoro-1-phenylnonan-1-one|O=C(CCCCCCCCF)c1ccccc1|17|236.33|4.569500000000004|17.07|1|0|0.5333333333333333|9|1|1|17|0|0.4531755245405037|0.1529523587397419|1.795746958606646|-0.3293514875839412|1|0|False|1|1
9478|N'-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1,2-oxazole-3-carbohydrazide|Cc1cc(C(=O)NNCc2ccc(N(C)C)cc2)no1|20|274.324|1.48362|70.4|5|2|0.2857142857142857|5|2|2|20|0|0.8082345706146912|0.7417883478064567|2.258722114072756|-2.02291866015739|1|0|True|1|1
9480|3,5-bis(trifluoromethyl)aniline|Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1|15|229.123|3.306400000000001|26.02|1|1|0.25|0|1|1|15|0|0.5356303810886263|0.1748642174618639|2.1999177341885314|-0.7367403278134533|1|0|False|1|1
9481|1,2-dichloro-4-(trifluoromethyl)benzene|FC(F)(F)c1ccc(Cl)c(Cl)c1|12|215.001|4.012200000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.6126629708328966|0.1634512428986067|1.6587172437899724|-1.833005343661758|1|0|False|1|1
9482|N,N-dimethyl-4-[[3-(trifluoromethyl)phenyl]diazenyl]aniline|CN(C)c1ccc(N=Nc2cccc(C(F)(F)F)c2)cc1|21|293.292|5.1868000000000025|27.96|3|0|0.2|3|2|2|21|0|0.7158639893625085|0.402276982061789|2.2807303578327005|-1.440587909297186|0|0|True|1|1
9486|1,1-dibenzylguanidine;hydrochloride|N=C(N)N(Cc1ccccc1)Cc1ccccc1|18|239.322|2.5822700000000003|53.11000000000001|1|2|0.1333333333333333|4|2|2|18|0|0.6361657135390961|0.3825373330116787|1.725757141968245|-0.3891619892183666|1|0|False|1|1
9487|1,1-dibenzylguanidine|N=C(N)N(Cc1ccccc1)Cc1ccccc1|18|239.322|2.5822700000000003|53.11000000000001|1|2|0.1333333333333333|4|2|2|18|0|0.6361657135390961|0.3825373330116787|1.725757141968245|-0.3891619892183666|1|0|False|1|1
9498|N-(cyclopentylideneamino)-4-nitrobenzamide|O=C(NN=C1CCCC1)c1ccc([N+](=O)[O-])cc1|18|247.254|2.2546|84.6|4|1|0.3333333333333333|3|2|1|18|0|0.6562429559943571|0.4551314221965032|2.12147786943083|-1.777969853004228|1|0|False|1|1
9499|N-(cyclohexylideneamino)-4-nitrobenzamide|O=C(NN=C1CCCCC1)c1ccc([N+](=O)[O-])cc1|19|261.281|2.644700000000001|84.6|4|1|0.3846153846153846|3|2|1|19|0|0.670058888204833|0.4642176223284481|2.118051507627081|-1.7027045702671106|1|0|False|1|1
9502|3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea|CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1|15|249.097|3.0185000000000013|41.57|2|1|0.2222222222222222|2|1|1|15|0|0.8182421638748345|0.2682051256413122|2.0331200418808386|-2.02033044470172|1|0|False|1|1
9507|1,3-bis(4-nitrophenyl)urea;4,6-dimethyl-1H-pyrimidin-2-one|O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1|22|302.24600000000004|3.147000000000001|127.41|5|2|0.0|4|2|2|22|0|0.661919794569651|0.6990554836231159|1.754199019229631|-1.2398361087031362|1|0|False|1|1
9509|1,3-bis(4-nitrophenyl)urea|O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1|22|302.24600000000004|3.147000000000001|127.41|5|2|0.0|4|2|2|22|0|0.661919794569651|0.6990554836231159|1.754199019229631|-1.2398361087031362|1|0|False|1|1
9512|4-[(2-fluorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccccc2F)cc1|18|243.285|4.307100000000003|27.96|3|0|0.1428571428571428|3|2|2|18|0|0.7381593922311592|0.3810493419234988|2.2047502676208737|-1.5366693406908831|1|0|True|1|1
9516|4-[(3-fluorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2cccc(F)c2)cc1|18|243.285|4.307100000000003|27.96|3|0|0.1428571428571428|3|2|2|18|0|0.7381593922311592|0.3810493419234988|2.1920661047249475|-1.5435294299564388|1|0|True|1|1
9556|2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide|O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F|19|289.1499999999999|3.458000000000001|29.1|1|1|0.3|3|1|1|19|0|0.8482682938577888|0.2317726142659047|2.098032303022162|-1.1803087799020529|1|0|False|1|1
9564|1-(4-aminophenyl)sulfonyl-3-butylurea|CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1|18|271.342|1.0568|101.29|4|3|0.3636363636363636|5|1|1|18|0|0.550156412417576|0.4417566396977136|1.9382967446732329|-1.1725730886564163|1|0|False|1|1
9565|N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide|COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1|21|309.34700000000004|1.3026|90.41|6|1|0.2307692307692307|7|2|2|21|0|0.7753687205118281|0.7076081958096063|2.0377128512014|-1.6270754532073717|1|0|False|1|1
9567|3-(2-chlorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl|19|270.71899999999994|3.347520000000002|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6796412819181323|0.3911403342741372|1.772469456345032|-1.3788940981741369|1|0|False|1|1
9568|N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;hydrochloride|Cc1ccccc1C(OCCN(C)C)c1ccccc1|20|269.388|3.662620000000003|12.47|2|0|0.3333333333333333|6|2|2|20|2|0.7932087270574181|0.2915871665942596|2.380220485743994|-0.7160486141751149|1|0|False|1|1
9570|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol|CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O|20|298.324|-0.8403000000000003|113.52|9|3|0.5454545454545454|3|3|2|20|8|0.4963630371441018|0.3688441244808206|3.699654757439112|0.7451557058466551|1|0|False|1|1
9571|2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid|NC(Cc1ccccc1N(CCCl)CCCl)C(=O)O|19|305.2049999999999|1.925|66.56|3|2|0.4615384615384615|8|1|1|19|2|0.720239222897486|0.4395605067616581|2.899341955272279|-0.1035074986219894|1|0|False|1|1
9574|N,N-dimethyl-4-[(2,4,6-trifluorophenyl)diazenyl]aniline|CN(C)c1ccc(N=Nc2c(F)cc(F)cc2F)cc1|20|279.265|4.585300000000003|27.96|3|0|0.1428571428571428|3|2|2|20|0|0.7553279400984968|0.3963060643371304|2.5001820890977324|-1.3255305373719248|1|0|True|1|1
9575|N-(7-fluoro-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2|18|241.265|3.355300000000001|29.1|1|1|0.1333333333333333|1|3|2|18|0|0.6950816888080772|0.267829692803491|1.9276751544987007|-1.3613352622528168|1|0|False|1|1
9577|2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid|NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O|16|222.219|1.2614000000000003|79.11|2|3|0.1818181818181818|3|2|2|16|2|0.7310504873269676|0.397871879812832|2.485987210603355|-0.1975998267016687|1|0|False|1|1
9578|1-bromo-2,3,4,5,6-pentafluorobenzene|Fc1c(F)c(F)c(Br)c(F)c1F|12|246.96|3.1446|0.0|0|0|0.0|0|1|1|12|0|0.3749838572354203|0.1683843028597824|2.4319081759351|-0.513945967447825|1|0|False|1|1
9579|1-chloro-2,3,4,5,6-pentafluorobenzene|Fc1c(F)c(F)c(Cl)c(F)c1F|12|202.509|3.0355|0.0|0|0|0.0|0|1|1|12|0|0.3446243756972763|0.1607741676085926|2.3586250990120217|-0.7999609402406583|1|0|False|1|1
9582|bis(4-fluorophenyl)methanone|O=C(c1ccc(F)cc1)c1ccc(F)cc1|16|218.202|3.195800000000002|17.07|1|0|0.0|2|2|2|16|0|0.7072485841376659|0.2091288853924706|1.3676315522714084|-0.7805933420719998|1|0|False|1|1
9587|4-[(2,5-difluorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2cc(F)ccc2F)cc1|19|261.275|4.446200000000003|27.96|3|0|0.1428571428571428|3|2|2|19|0|0.7501757010984945|0.3885875689557548|2.338808014642078|-1.6602516636493108|1|0|True|1|1
9592|4-[(3,5-difluorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2cc(F)cc(F)c2)cc1|19|261.275|4.446200000000003|27.96|3|0|0.1428571428571428|3|2|2|19|0|0.7501757010984945|0.3885875689557548|2.3841711496203075|-1.2585204728017316|1|0|True|1|1
9593|N-(4-bromophenyl)-2-fluoroacetamide|O=C(CF)Nc1ccc(Br)cc1|12|232.052|2.3571|29.1|1|1|0.125|2|1|1|12|0|0.8325417831746417|0.199703019034057|1.8039681348344128|-1.59613632809325|1|0|False|1|1
9595|N-[3-(trifluoromethyl)phenyl]acetamide|CC(=O)Nc1cccc(C(F)(F)F)c1|14|203.16299999999995|2.6638|29.1|1|1|0.2222222222222222|1|1|1|14|0|0.7464162986050679|0.1813880727945609|1.6000090680206205|-1.876596252090343|1|0|False|1|1
9597|4-[(2,4-difluorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc(F)cc2F)cc1|19|261.275|4.446200000000003|27.96|3|0|0.1428571428571428|3|2|2|19|0|0.7501757010984945|0.3885875689557548|2.3016376227698|-1.6880594122667845|1|0|True|1|1
9598|4-[(3,4-difluorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc(F)c(F)c2)cc1|19|261.275|4.446200000000003|27.96|3|0|0.1428571428571428|3|2|2|19|0|0.7501757010984945|0.3885875689557548|2.272578987065881|-1.5814748275541528|1|0|True|1|1
9648|3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one|CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1|29|392.543|3.5634000000000023|32.78|3|0|0.48|6|4|2|29|2|0.7535438022154654|0.4986069196448066|2.877558037689452|-0.884140542291186|1|0|False|1|1
9650|5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O|19|260.293|2.0758|66.48|3|1|0.3571428571428571|3|2|1|19|0|0.8459680909150493|0.3944967510907159|2.317988292636944|-0.6713308898758316|1|0|False|1|1
9652|(3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium;iodide|C[N+](C)(C)CCC(O)(c1ccccc1)c1cccs1|19|276.425|3.080300000000001|20.23|2|1|0.375|5|2|2|19|2|0.8321634317509291|0.3844793621612585|3.14690847307958|-0.2840311936133105|1|0|False|1|1
9653|(3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium|C[N+](C)(C)CCC(O)(c1ccccc1)c1cccs1|19|276.425|3.080300000000001|20.23|2|1|0.375|5|2|2|19|2|0.8321634317509291|0.3844793621612585|3.14690847307958|-0.2840311936133105|1|0|False|1|1
9654|[2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium;iodide|C[N+](C)(C)CC1CCCCC1(O)c1ccc(Cl)cc1|19|282.835|3.424000000000002|20.23|1|1|0.625|3|2|1|19|4|0.8424676019334764|0.2120569009319314|3.4095260062724524|0.5179865821462684|1|0|False|1|1
9655|[2-(4-chlorophenyl)-2-hydroxycyclohexyl]methyl-trimethylazanium|C[N+](C)(C)CC1CCCCC1(O)c1ccc(Cl)cc1|19|282.835|3.424000000000002|20.23|1|1|0.625|3|2|1|19|4|0.8424676019334764|0.2120569009319314|3.4095260062724524|0.5179865821462684|1|0|False|1|1
9656|[3-hydroxy-3-(4-methoxyphenyl)hex-4-enyl]-trimethylazanium;iodide|CC=CC(O)(CC[N+](C)(C)C)c1ccc(OC)cc1|19|264.389|2.555200000000001|29.46|2|1|0.5|6|1|1|19|2|0.631860714170994|0.2934251886800332|3.452639797249306|0.5345990757057422|1|0|False|1|1
9657|[3-hydroxy-3-(4-methoxyphenyl)hex-4-enyl]-trimethylazanium|CC=CC(O)(CC[N+](C)(C)C)c1ccc(OC)cc1|19|264.389|2.555200000000001|29.46|2|1|0.5|6|1|1|19|2|0.631860714170994|0.2934251886800332|3.452639797249306|0.5345990757057422|1|0|False|1|1
9670|[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium;iodide|C=CCC(O)(CC[N+](C)(C)C)c1ccc(F)cc1|18|252.353|2.6857000000000006|20.23|1|1|0.4666666666666667|6|1|1|18|2|0.6094288633183017|0.2224258317717721|3.3405444584497346|-0.0169994191227722|1|0|False|1|1
9671|[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium|C=CCC(O)(CC[N+](C)(C)C)c1ccc(F)cc1|18|252.353|2.6857000000000006|20.23|1|1|0.4666666666666667|6|1|1|18|2|0.6094288633183017|0.2224258317717721|3.3405444584497346|-0.0169994191227722|1|0|False|1|1
9682|3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium;iodide|C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21|22|333.9080000000001|5.039000000000004|3.24|2|0|0.3333333333333333|4|3|2|22|0|0.7210765950114317|0.4449212831815101|2.445715664879065|-0.8576229252116317|0|0|False|1|1
9683|3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium|C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21|22|333.9080000000001|5.039000000000004|3.24|2|0|0.3333333333333333|4|3|2|22|0|0.7210765950114317|0.4449212831815101|2.445715664879065|-0.8576229252116317|0|0|False|1|1
9684|13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol|CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2O|21|288.387|3.314800000000002|60.69|3|3|0.6666666666666666|0|4|1|21|10|0.641820461382439|0.3080960793685895|3.735289810663499|2.2307951245245285|1|0|True|1|1
9685|2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2=O|21|286.37100000000004|3.5230000000000024|57.53|3|2|0.6111111111111112|0|4|1|21|8|0.7173703176251204|0.3364288984266761|3.623912909356357|2.0981367753168194|1|0|True|1|1
9686|3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|COc1cc2c(cc1O)CCC1C2CCC2(C)C(=O)CCC12|22|300.398|3.826000000000003|46.53|3|1|0.631578947368421|1|4|1|22|8|0.857197242338642|0.3348820344767853|3.5322443557463057|2.028465818990932|1|0|False|1|1
9689|1-benzylcyclohepta[d]imidazol-2-one|O=c1nc2cccccc-2n1Cc1ccccc1|18|236.274|2.3964000000000008|34.89|3|0|0.0666666666666666|2|3|1|18|0|0.6844506949727704|0.2586465511224926|1.940024714816298|-0.8933280407205556|1|0|False|1|1
9690|N-(9H-fluoren-2-yl)-2,2,2-trifluoroacetamide|O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F|20|277.24499999999995|3.758600000000001|29.1|1|1|0.1333333333333333|1|3|2|20|0|0.7206341919984024|0.2789570259601788|2.054738597589239|-1.0634675539645455|1|0|False|1|1
9693|2-(2,6-dimethylphenoxy)propyl-trimethylazanium;chloride;hydrate|Cc1cccc(C)c1OC(C)C[N+](C)(C)C|16|222.352|2.7769400000000006|9.23|1|0|0.5714285714285714|4|1|1|16|2|0.7118203253404597|0.1457446006282693|2.939017480333625|-0.0698029123011687|1|0|False|1|1
9694|2-(2,6-dimethylphenoxy)propyl-trimethylazanium|Cc1cccc(C)c1OC(C)C[N+](C)(C)C|16|222.352|2.7769400000000006|9.23|1|0|0.5714285714285714|4|1|1|16|2|0.7118203253404597|0.1457446006282693|2.939017480333625|-0.0698029123011687|1|0|False|1|1
9695|N-(7-hydroxy-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1cc(O)ccc1-2|18|239.274|2.921800000000001|49.33|2|2|0.1333333333333333|1|3|2|18|0|0.685593258182944|0.3695845741911417|1.999531263095987|-0.3601942690783722|1|0|False|1|1
9698|2,5,7,8-tetramethyl-2-(5,9,13-trimethyltetradecyl)-3,4-dihydrochromen-6-ol|Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCC(C)CCCC(C)CCCC(C)C)O2|32|444.7440000000003|9.23036|29.46|2|1|0.8|13|2|1|32|6|0.3071178717347496|0.2395139058267217|3.7749954704415503|1.4519275015859316|0|0|False|1|1
9702|4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline|CN(C)c1ccc(-c2ccc(N(C)C)cc2)cc1|18|240.35|3.4856000000000025|6.48|2|0|0.25|3|2|2|18|0|0.8100554842294517|0.193735417772037|1.4850851294897485|-0.5723605239559387|1|0|False|1|1
9703|4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride|CNNCc1ccc(C(=O)NC(C)C)cc1|16|221.304|1.0487999999999995|53.16|3|3|0.4166666666666667|5|1|1|16|0|0.6513892787333422|0.3532180733737333|1.99014952429938|-1.0384674960350813|1|0|False|1|1
9704|N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;dihydrochloride|Clc1ccccc1CNCC1CCC(CNCc2ccccc2Cl)CC1|26|391.3860000000001|5.679200000000005|24.06|2|2|0.4545454545454545|8|3|2|26|0|0.6050832669593295|0.440926886770647|2.0849209874393697|-0.6894353389518615|0|0|False|1|1
9705|N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine|Clc1ccccc1CNCC1CCC(CNCc2ccccc2Cl)CC1|26|391.3860000000001|5.679200000000005|24.06|2|2|0.4545454545454545|8|3|2|26|0|0.6050832669593295|0.440926886770647|2.0849209874393697|-0.6894353389518615|0|0|False|1|1
9714|2-N-phenyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(Nc2ccccc2)nc(C(F)(F)F)n1|18|255.20299999999995|2.2162|76.72|5|2|0.1|2|2|2|18|0|0.8598974793668583|0.6323739885248764|2.150992656761145|-1.6170776682583223|1|0|False|1|1
9715|2,4,6-tris(trifluoromethyl)-1,3,5-triazine|FC(F)(F)c1nc(C(F)(F)F)nc(C(F)(F)F)n1|18|285.069|2.928|38.67|3|0|0.5|0|1|1|18|0|0.6878385368775538|0.2512706277431204|2.4070363209242114|-0.6578317195623833|1|0|False|1|1
9719|1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea|O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1|22|349.139|5.656200000000001|41.13|1|2|0.0714285714285714|2|2|2|22|0|0.72209236651495|0.3560553171269483|1.7812941264175262|-1.807512288637818|0|0|False|1|1
9720|N-(4-nitrophenyl)-3-(trifluoromethyl)aniline|O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)cc1|20|282.22099999999995|4.3572000000000015|55.17|3|1|0.0769230769230769|3|2|2|20|0|0.671924122442991|0.5611448546266129|1.8139566345522768|-1.7700567186626006|1|0|False|1|1
9784|5-(3-chlorophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione|CCC1(c2cccc(Cl)c2)C(=O)NC(=O)NC1=O|18|266.684|1.3538|75.27000000000001|3|2|0.25|2|2|1|18|0|0.7937416412605196|0.3707810233520871|2.536105849853767|-0.3586229723160722|1|0|False|1|1
9785|5-ethyl-5-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione|CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O|18|248.238|0.4059999999999998|95.5|4|3|0.25|2|2|1|18|0|0.6602382040902899|0.3677077486662333|2.5552446253639705|0.4227526789239611|1|0|False|1|1
9801|3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine|CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1|25|329.487|5.4294000000000056|12.03|1|1|0.25|8|3|3|25|2|0.5809007791885076|0.3256324654756129|2.233231230172924|-0.321490283975084|0|0|False|1|1
9802|2,2,2-trifluoro-N-[7-[(2,2,2-trifluoroacetyl)amino]-9H-fluoren-2-yl]acetamide|O=C(Nc1ccc2c(c1)Cc1cc(NC(=O)C(F)(F)F)ccc1-2)C(F)(F)F|27|388.267|4.259400000000001|58.2|2|2|0.1764705882352941|2|3|2|27|0|0.6449195573573404|0.4807719241648727|2.431411525589338|-0.709411668604256|1|0|False|1|1
9803|4-methylbenzenesulfonate;triethyl-[2-(2,3,4-trimethoxybenzoyl)oxyethyl]azanium|CC[N+](CC)(CC)CCOC(=O)c1ccc(OC)c(OC)c1OC|24|340.4400000000001|2.745700000000001|53.99000000000001|5|0|0.6111111111111112|10|1|1|24|0|0.4841499284986564|0.3511679489825279|2.554134105765165|0.0073518115214666|1|0|False|1|1
9804|triethyl-[2-(2,3,4-trimethoxybenzoyl)oxyethyl]azanium|CC[N+](CC)(CC)CCOC(=O)c1ccc(OC)c(OC)c1OC|24|340.4400000000001|2.745700000000001|53.99000000000001|5|0|0.6111111111111112|10|1|1|24|0|0.4841499284986564|0.3511679489825279|2.554134105765165|0.0073518115214666|1|0|False|1|1
9806|1-bromo-2-(trifluoromethyl)benzene|FC(F)(F)c1ccccc1Br|11|225.007|3.4679|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.63359161449001|0.1648194303580249|1.8707133336447104|-1.1985493025444636|1|0|False|1|1
9809|2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene|O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl|17|270.54999999999995|3.1752|86.28|4|0|0.1428571428571428|2|1|1|17|0|0.6098084004242358|0.3648947350776193|2.363383934255584|-1.305055282114941|1|0|False|1|1
9810|N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine|CN(C)CCN(Cc1ccc(F)cc1)c1ccccn1|20|273.355|2.788900000000001|19.37|3|0|0.3125|6|2|2|20|0|0.8065251175192214|0.3926160062623017|2.0325117468084404|-1.592596324032345|1|0|False|1|1
9812|N-[4-(4-fluorophenyl)phenyl]acetamide|CC(=O)Nc1ccc(-c2ccc(F)cc2)cc1|17|229.254|3.451100000000002|29.1|1|1|0.0714285714285714|2|2|2|17|0|0.8391280988034822|0.2840894894541407|1.3660588895328658|-1.3311313498884587|1|0|False|1|1
9814|2,6-bis(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1ccc2nc(C(F)(F)F)[nH]c2c1|17|254.13299999999995|3.6005000000000003|28.68|1|1|0.2222222222222222|0|2|2|17|0|0.7147012673560469|0.2597793129103667|2.337195812609787|-1.4018840273062412|1|0|False|1|1
9816|2-nitro-4-(trifluoromethyl)phenol|O=[N+]([O-])c1cc(C(F)(F)F)ccc1O|14|207.107|2.3192|63.370000000000005|3|1|0.1428571428571428|1|1|1|14|0|0.5672313693058468|0.3207310340616744|2.0170228933844463|-1.3356261438019998|1|0|False|1|1
9817|1-bromo-3-(trifluoromethyl)benzene|FC(F)(F)c1cccc(Br)c1|11|225.007|3.4679|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.63359161449001|0.1648194303580249|1.7054809729020055|-1.5828452530046453|1|0|False|1|1
9818|1,2-bis(trifluoromethyl)benzene|FC(F)(F)c1ccccc1C(F)(F)F|14|214.10799999999995|3.7242000000000006|0.0|0|0|0.25|0|1|1|14|0|0.5770338551587822|0.1633220751309884|1.893551989585717|-0.7526809046690071|1|0|False|1|1
9820|[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium;dibromide|C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1|30|406.6140000000001|5.3269000000000055|17.07|1|0|0.3703703703703703|12|2|2|30|0|0.3440141292419309|0.2192494042682714|3.286928527640878|0.51972546695158|0|0|True|1|1
9824|N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)CCl)cc1|23|351.85500000000013|2.692520000000001|63.24|3|1|0.2352941176470588|7|2|2|23|2|0.7799590000857265|0.6664368096751773|2.3997839496624245|-0.7354052196952305|1|0|False|1|1
9830|N-(4-chlorophenyl)-2,2,2-trifluoroacetamide|O=C(Nc1ccc(Cl)cc1)C(F)(F)F|14|223.581|2.8408000000000007|29.1|1|1|0.125|1|1|1|14|0|0.7793940738445712|0.1853957459577607|1.691678090889642|-1.747292585990572|1|0|False|1|1
9835|1-(2-hydroxyethyl)-1-[(5-nitrofuran-2-yl)methylideneamino]urea|NC(=O)N(CCO)N=Cc1ccc([N+](=O)[O-])o1|17|242.191|-0.1052999999999996|135.2|6|2|0.25|5|1|1|17|0|0.4216346956376379|0.4112733372578592|3.0520608962218274|-1.0399614564913824|1|0|False|1|1
9836|1-chloro-4-[(4-fluorophenyl)sulfanylmethyl]benzene|Fc1ccc(SCc2ccc(Cl)cc2)cc1|16|252.74100000000004|4.7714000000000025|0.0|1|0|0.0769230769230769|3|2|2|16|0|0.7092630293734713|0.3231032977705078|1.551161184378433|-1.9257215747137568|1|0|False|1|1
9838|N,N-dimethyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline|CN(C)c1ccc(N=Nc2ccc(C(F)(F)F)cc2)cc1|21|293.292|5.186800000000003|27.96|3|0|0.2|3|2|2|21|0|0.7158639893625084|0.402276982061789|2.2312733286549804|-1.2038875067461383|0|0|True|1|1
9879|5-(4-chlorophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccc(Cl)cc2)C(=O)NC(=O)NC1=O|18|266.684|1.3537999999999997|75.27000000000001|3|2|0.25|2|2|1|18|0|0.7937416412605197|0.3707810233520871|2.4545293977344578|-0.2379167656127611|1|0|False|1|1
9882|3-(1-methyl-3-propylpyrrolidin-3-yl)phenol|CCCC1(c2cccc(O)c2)CCN(C)C1|16|219.32799999999995|2.765600000000001|23.47|2|1|0.5714285714285714|3|2|1|16|2|0.8446639810947835|0.2442399479109362|2.876660777036921|0.538686974298225|1|0|False|1|1
9906|1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene|Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F|15|236.06099999999995|3.4009|0.0|0|0|0.1428571428571428|0|1|1|15|0|0.3676018505785181|0.1668610270495588|2.345704423195535|-0.6152185513059266|1|0|False|1|1
9912|7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid|CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C|22|311.34200000000004|-2.281299999999997|105.52|9|2|0.6153846153846154|6|2|2|22|2|0.6224968110351147|0.4493900384666696|3.1044457240643943|-1.3962929015178682|1|0|False|1|1
9913|7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione|CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C|22|311.34200000000004|-2.281299999999997|105.52|9|2|0.6153846153846154|6|2|2|22|2|0.6224968110351147|0.4493900384666696|3.1044457240643943|-1.3962929015178682|1|0|False|1|1
9916|7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride|CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1|21|299.761|1.8492|48.19|3|1|0.125|1|3|2|21|0|0.8734531270112921|0.4680383014387991|3.037243620432169|-0.448134971782824|1|0|False|1|1
9917|N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine;hydrochloride|CNCCC=C1c2ccccc2C=Cc2ccccc21|20|261.368|4.211600000000003|12.03|1|1|0.1578947368421052|3|3|2|20|0|0.6963163081671571|0.2621745717873019|2.407467816251934|0.5391489803530951|1|0|False|1|1
9918|N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine|CNCCC=C1c2ccccc2C=Cc2ccccc21|20|261.368|4.211600000000003|12.03|1|1|0.1578947368421052|3|3|2|20|0|0.6963163081671571|0.2621745717873019|2.407467816251934|0.5391489803530951|1|0|False|1|1
9921|11-fluoro-7-methylbenzo[c]acridine|Cc1c2cccc(F)c2nc2c1ccc1ccccc12|20|261.29900000000004|4.988720000000003|12.89|1|0|0.0555555555555555|0|4|4|20|0|0.3208393406648112|0.1799726279641584|2.0508733550731346|-0.6788464267074099|1|0|False|1|1
9924|2-hydroxyimino-1,2-diphenylethanol|ON=C(c1ccccc1)C(O)c1ccccc1|17|227.263|2.5985000000000005|52.82000000000001|3|2|0.0714285714285714|3|2|2|17|2|0.4808077736313952|0.5257673304208151|2.4501125099027714|-0.1489737069511882|1|0|False|1|1
9925|2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanamine|COc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1|22|294.398|3.507820000000001|40.18|3|1|0.2631578947368421|5|3|3|22|0|0.7820003835579711|0.6223883399601179|1.9626728077362063|-0.6862232099238272|1|0|True|1|1
9926|1-(2,5-diphenylfuran-3-yl)-N,N-dimethylmethanamine;hydrochloride|CN(C)Cc1cc(-c2ccccc2)oc1-c1ccccc1|21|277.367|4.675200000000005|16.380000000000003|2|0|0.1578947368421052|4|3|3|21|0|0.6884242296809425|0.33273449364906|2.0411331538495734|-0.1982503059131238|1|0|False|1|1
9927|1-(2,5-diphenylfuran-3-yl)-N,N-dimethylmethanamine|CN(C)Cc1cc(-c2ccccc2)oc1-c1ccccc1|21|277.367|4.675200000000005|16.380000000000003|2|0|0.1578947368421052|4|3|3|21|0|0.6884242296809425|0.33273449364906|2.0411331538495734|-0.1982503059131238|1|0|False|1|1
9928|2-(2,5-diphenylfuran-3-yl)-N,N-dimethylethanamine;hydrochloride|CN(C)CCc1cc(-c2ccccc2)oc1-c1ccccc1|22|291.394|4.717700000000004|16.380000000000003|2|0|0.2|5|3|3|22|0|0.6761501855677474|0.3462102666945488|2.067001722571373|0.0276484882703818|1|0|False|1|1
9929|2-(2,5-diphenylfuran-3-yl)-N,N-dimethylethanamine|CN(C)CCc1cc(-c2ccccc2)oc1-c1ccccc1|22|291.394|4.717700000000004|16.380000000000003|2|0|0.2|5|3|3|22|0|0.6761501855677474|0.3462102666945488|2.067001722571373|0.0276484882703818|1|0|False|1|1
9930|3-(2,5-diphenylfuran-3-yl)-N,N-dimethylpropan-1-amine;hydrochloride|CN(C)CCCc1cc(-c2ccccc2)oc1-c1ccccc1|23|305.421|5.107800000000005|16.380000000000003|2|0|0.238095238095238|6|3|3|23|0|0.6291212058302083|0.3543463706372337|2.0841340324457054|-0.1082413682251565|0|0|False|1|1
9931|3-(2,5-diphenylfuran-3-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCc1cc(-c2ccccc2)oc1-c1ccccc1|23|305.421|5.107800000000005|16.380000000000003|2|0|0.238095238095238|6|3|3|23|0|0.6291212058302083|0.3543463706372337|2.0841340324457054|-0.1082413682251565|0|0|False|1|1
9936|2,6-dinitro-4-(trifluoromethyl)aniline|Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|17|251.11999999999995|2.104|112.3|5|1|0.1428571428571428|2|1|1|17|0|0.490872769028095|0.4168582154081837|2.442600034434476|-1.2296535857759825|1|0|False|1|1
9942|1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one|CCC(=O)N1C2CCC1CN(CC=Cc1ccccc1)C2|21|284.403|2.785000000000001|23.550000000000004|2|0|0.5|4|3|1|21|4|0.8485825458849856|0.2317026058558266|3.7679912564528246|-0.4701374873417048|1|0|False|1|1
9945|2-fluoro-N-(4-phenylphenyl)acetamide|O=C(CF)Nc1ccc(-c2ccccc2)cc1|17|229.254|3.2616000000000014|29.1|1|1|0.0714285714285714|3|2|2|17|0|0.8594681853655654|0.3065246168418166|1.5722898157495049|-1.0885869650515885|1|0|False|1|1
9953|1-cyclohexyl-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)urea|O=C(NC1CCCCC1)NS(=O)(=O)c1ccc2c(c1)CCC2|22|322.4300000000002|2.4959000000000007|75.27000000000001|3|2|0.5625|3|3|1|22|0|0.8975571704045748|0.4330496044533031|2.1197585220219217|-1.1955757181107047|1|0|False|1|1
9954|4-[2-[(2-aminopyridin-4-yl)amino]ethyl]benzene-1,2-diol|Nc1cc(NCCc2ccc(O)c(O)c2)ccn1|18|245.28200000000004|1.7295999999999998|91.4|5|4|0.1538461538461538|4|2|2|18|0|0.6156690276833855|0.4917144729018483|2.2312480051774344|0.2787455976591778|1|0|True|1|1
9979|N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide|CCOc1ccc(NC(=O)C(F)(F)F)cc1|16|233.189|2.5861|38.33|2|1|0.3|3|1|1|16|0|0.8708729224006635|0.2780935940228916|1.7093409619315167|-1.5679671745911137|1|0|False|1|1
10072|6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C|23|309.4530000000001|4.149500000000003|20.31|2|0|0.3809523809523809|7|2|2|23|2|0.7655721070471639|0.3379800367482306|2.776107266970117|-0.388014838183926|1|0|False|1|1
10079|2-ethoxy-N-methyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,2-diphenylacetamide;hydrochloride|CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c1ccccc1)c1ccccc1|32|430.592|4.599600000000004|32.78|3|0|0.3214285714285714|11|3|3|32|0|0.4457211004464707|0.4174041867958054|2.4595841504226925|-0.5042954523235686|1|0|False|1|1
10080|2-ethoxy-N-methyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-2,2-diphenylacetamide|CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c1ccccc1)c1ccccc1|32|430.592|4.599600000000004|32.78|3|0|0.3214285714285714|11|3|3|32|0|0.4457211004464707|0.4174041867958054|2.4595841504226925|-0.5042954523235686|1|0|False|1|1
10083|diphenyl(piperidin-2-yl)methanol|OC(c1ccccc1)(c1ccccc1)C1CCCCN1|20|267.3719999999999|3.0646000000000004|32.26|2|2|0.3333333333333333|3|3|2|20|2|0.8955162254381664|0.3969401187417948|2.589405567744956|0.1167155662428699|1|0|False|1|1
10084|tris(4-aminophenyl)methanol|Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1|23|305.38100000000003|2.7174000000000005|98.29|4|4|0.0526315789473684|3|3|3|23|0|0.4415046616947268|0.5289367207262115|1.9447682773427333|-0.0682842857776|0|0|True|1|1
10087|9-hydroxyfluorene-9-carboxylic acid|O=C(O)C1(O)c2ccccc2-c2ccccc21|17|226.231|1.9875000000000005|57.53|2|2|0.0714285714285714|1|3|2|17|0|0.781351782321013|0.3734761424224902|2.0953675433790178|0.3511810366018824|1|0|False|1|1
10089|6-morpholin-4-yl-4,4-diphenylheptan-3-one|CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1|26|351.49|4.062600000000003|29.540000000000003|3|0|0.4347826086956521|7|3|2|26|2|0.753224412314749|0.469691658858187|2.811049483459943|-0.5806905984987039|1|0|False|1|1
10090|6-(dimethylamino)-4,4-diphenylhexan-3-one|CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1|22|295.42600000000004|3.903500000000003|20.31|2|0|0.35|7|2|2|22|0|0.7717982000417066|0.332792437636753|2.2161375011073527|-0.2070264478830817|1|0|False|1|1
10101|1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one|CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1|18|247.338|2.3347000000000007|40.54|3|1|0.5333333333333333|3|2|1|18|0|0.8909068281271513|0.3500107765575079|2.4549766567611453|0.153688579748761|1|0|False|1|1
10124|5-(4-aminophenyl)sulfonyl-1,3-thiazol-2-amine|Nc1ccc(S(=O)(=O)c2cnc(N)s2)cc1|16|255.324|1.1403|99.07|6|2|0.0|2|2|2|16|0|0.7838519434728607|0.5658064441645672|2.455572251572109|-1.3902279635879815|1|0|False|1|1
10127|4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide|O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nccs2)cc1|18|285.306|1.8521|102.2|6|1|0.0|4|2|2|18|0|0.6818385932625968|0.6620172417131651|2.0448397336842223|-2.480349143577333|1|0|False|1|1
10139|1-fluoro-4-[2,2,2-trichloro-1-(4-fluorophenyl)ethyl]benzene|Fc1ccc(C(c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1|19|321.581|5.466900000000002|0.0|0|0|0.1428571428571428|2|2|2|19|0|0.6436656507414886|0.2894886011293654|2.1445971683765883|-0.5514270911742157|0|0|False|1|1
10143|(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol|COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3|25|341.4070000000001|3.170100000000001|51.16|5|1|0.4|3|4|2|25|2|0.9292381604843144|0.702884610463321|3.0755521092938025|1.472488398945936|1|0|False|1|1
10144|3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one|O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3|21|275.26300000000003|3.174900000000002|48.42|4|0|0.0588235294117647|0|5|3|21|0|0.4943066180352317|0.4758133528036307|2.527220543509092|1.1059520398201668|1|0|False|1|1
10145|1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3|26|355.43400000000014|3.4731000000000023|40.16|5|0|0.4285714285714285|4|4|2|26|2|0.8398104626335138|0.5928480174758728|2.9287268701828086|1.176484959261438|1|0|False|1|1
10146|(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2|22|295.3820000000001|3.455900000000001|21.700000000000003|3|0|0.3684210526315789|2|4|2|22|2|0.8467222394269921|0.3517298989710855|2.7992044500841384|1.1797508963716086|1|0|False|1|1
10147|24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol|CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4|26|353.37400000000014|2.3313|60.390000000000015|6|1|0.4|0|6|2|26|6|0.7844714132252054|0.5648468320588571|3.870057493650556|1.4937135839129116|1|0|False|1|1
10148|1,4,5,8-tetrahydroxy-2-methylanthracene-9,10-dione|Cc1cc(O)c2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O|21|286.23900000000003|1.59282|115.06|6|4|0.0666666666666666|0|3|2|21|0|0.4664458281721731|0.3586439543180628|2.508609829223378|1.113339628469867|1|0|True|1|1
10149|5,8-dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione|COC1=CC(=O)c2c(O)c(C)c(CC(C)=O)c(O)c2C1=O|21|290.271|1.44702|100.9|6|2|0.2666666666666666|3|2|1|21|0|0.8169588761722466|0.4507689235250124|2.820584040012589|1.955153123443676|1|0|True|1|1
10150|1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione|Cc1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O|21|286.23900000000003|1.5928200000000012|115.06|6|4|0.0666666666666666|0|3|2|21|0|0.4664458281721731|0.3586439543180628|2.5515922468057965|1.6352693672869618|1|0|True|1|1
10151|1,4,5-trihydroxy-2-methylanthracene-9,10-dione|Cc1cc(O)c2c(c1O)C(=O)c1cccc(O)c1C2=O|20|270.24|1.88722|94.83|5|3|0.0666666666666666|0|3|2|20|0|0.5420948164480446|0.5082634691268253|2.342533744109387|1.38068721444876|1|0|True|1|1
10152|1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione|COc1cc(O)c2c(c1)C(=O)c1c(O)c(C)cc(O)c1C2=O|22|300.266|1.89582|104.06|6|3|0.125|1|3|2|22|0|0.5928757043181082|0.5033245508420577|2.448347607512701|1.3539265805427363|1|0|True|1|1
10153|(6aS)-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol|COc1cc2c3c(c1O)-c1c(ccc(OC)c1OC)CC3N(C)CC2|25|341.4070000000001|3.170100000000001|51.16|5|1|0.4|3|4|2|25|2|0.9292381604843144|0.702884610463321|3.050352109293802|1.5010940280346554|1|0|False|1|1
10154|(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol|COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C|24|327.3800000000001|2.867100000000001|62.16|5|2|0.3684210526315789|2|4|2|24|2|0.8879818034290742|0.6755697230146113|3.1818922468955995|1.7620206540136836|1|0|False|1|1
10155|benzene-1,2,3,4-tetracarboxylic acid|O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O|18|254.15|0.4794000000000001|149.2|4|4|0.0|4|1|1|18|0|0.6053963568359481|0.287649376617485|1.9738010835809727|0.1104521788763833|1|0|False|1|1
10156|N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2|28|385.41600000000017|2.568600000000001|94.09|6|2|0.3333333333333333|4|3|2|28|2|0.8401622325413517|0.7570644600964783|2.9792626635340707|0.9466744286225894|1|0|False|1|1
10159|1,8-dimethyl-5-phenylphenazin-5-ium-2,7-diamine;chloride|Cc1cc2nc3c(C)c(N)ccc3[n+](-c3ccccc3)c2cc1N|24|315.4000000000001|3.445940000000001|68.81|3|2|0.1|1|4|4|24|0|0.3210346731251166|0.5115071317575385|2.885085971410833|-0.5066093941671417|1|0|False|1|1
10160|1,8-dimethyl-5-phenylphenazin-5-ium-2,7-diamine|Cc1cc2nc3c(C)c(N)ccc3[n+](-c3ccccc3)c2cc1N|24|315.4000000000001|3.445940000000001|68.81|3|2|0.1|1|4|4|24|0|0.3210346731251166|0.5115071317575385|2.885085971410833|-0.5066093941671417|1|0|False|1|1
10161|2,7-dimethyl-9-phenylacridine-3,6-diamine|Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3nc2cc1N|24|313.40400000000005|4.836240000000004|64.92999999999999|3|2|0.0952380952380952|1|4|4|24|0|0.3903303500181354|0.5086174959251539|2.266728957836172|-0.3131905196246833|1|0|False|1|1
10162|9-(4-aminophenyl)acridin-3-amine|Nc1ccc(-c2c3ccccc3nc3cc(N)ccc23)cc1|22|285.35|4.219400000000001|64.92999999999999|3|2|0.0|1|4|4|22|0|0.4063091989572157|0.4934224110015805|1.9623788860329103|-0.3212692208990227|1|0|False|1|1
10163|1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O|20|270.23999999999995|1.3655000000000002|94.83|5|3|0.0666666666666666|1|3|2|20|0|0.6203819640195609|0.5250833427417034|2.3346676835033264|1.3634230950178998|1|0|True|1|1
10164|16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-ol|COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2O)OCO4|26|355.39000000000004|2.578900000000001|60.390000000000015|6|1|0.4|2|5|2|26|4|0.8935337621421156|0.6356423715086811|3.4277118421524246|1.231658997436207|1|0|False|1|1
10165|2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol|COc1cc2c(c(O)c1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2|27|371.4330000000002|3.0821000000000014|60.39000000000001|6|1|0.4285714285714285|4|4|2|27|2|0.8913218455408487|0.7372289682444576|3.10412923518653|1.180375961450126|1|0|True|1|1
10166|(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione|COc1cccc2c1C(=O)C1=C(CC(C)OC1C)C2=O|20|272.3|2.5681000000000003|52.6|4|0|0.375|1|3|1|20|4|0.788103997331967|0.3234588918797975|3.3749687215067734|1.4960798311152728|1|0|True|1|1
10167|4-hydroxy-9-methoxy-7-methylfuro[3,2-g]chromen-5-one|COc1c2occc2c(O)c2c(=O)cc(C)oc12|18|246.218|2.561820000000001|72.81|5|1|0.1538461538461538|1|3|3|18|0|0.7138879703796067|0.6348389180559075|2.7834655798380687|1.7481536832873272|1|0|False|1|1
10168|4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid|O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O|21|284.22300000000007|1.5714000000000004|111.9|5|3|0.0|1|3|2|21|0|0.6249995898568739|0.5171442665354363|2.2345747945212384|1.0571648719497144|1|0|True|1|1
10169|4,5,7-trihydroxy-9,10-dioxoanthracene-1-carboxylic acid|O=C(O)c1ccc(O)c2c1C(=O)c1cc(O)cc(O)c1C2=O|22|300.22200000000004|1.277|132.13|6|4|0.0|1|3|2|22|0|0.5317435266666511|0.3614622778349618|2.4602975423236533|1.415239287229509|1|0|True|1|1
10172|5-oxa-10-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),13(17),14-tetraen-4-one|O=C1CC2=C(CCN3CCc4cccc2c43)CO1|18|241.29|2.1533|29.540000000000003|3|0|0.4|0|4|1|18|0|0.6517902719339217|0.2222075727799947|3.05466622425026|0.6621927012225002|1|0|False|1|1
10175|(2,6-dihydroxy-4-methoxyphenyl)-phenylmethanone|COc1cc(O)c(C(=O)c2ccccc2)c(O)c1|18|244.246|2.3374000000000006|66.76|4|2|0.0714285714285714|3|2|2|18|0|0.8130923616212106|0.646904070730493|1.8679606567611435|0.3844453372824944|1|0|False|1|1
10177|2-(2-hydroxy-1H-indol-3-yl)indol-3-one|O=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21|20|262.26800000000003|3.1906000000000017|65.44999999999999|3|2|0.0|1|4|3|20|0|0.7069105349976615|0.5414128163615568|2.512105450563851|0.3790884907168|1|0|False|1|1
10178|N-methyl-N-(2,4,6-trinitrophenyl)nitramide|CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]|20|287.144|1.0390999999999997|175.79999999999998|8|0|0.1428571428571428|5|1|1|20|0|0.5646396118018021|0.2522155222720411|2.992379143807728|-0.72437956746864|0|0|False|1|1
10179|benzene-1,2,3,5-tetracarboxylic acid|O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1|18|254.15|0.4794000000000001|149.2|4|4|0.0|4|1|1|18|0|0.6053963568359481|0.287649376617485|2.0967100748213454|0.2772481326936611|1|0|False|1|1
10180|1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one|CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12|24|340.49200000000013|4.476820000000004|32.34|4|1|0.35|6|3|3|24|0|0.67171766012986|0.7252800523958416|2.3501276003701097|-1.3813383087454836|1|0|False|1|1
10184|benzo[a]fluoren-11-one|O=C1c2ccccc2-c2ccc3ccccc3c21|18|230.266|4.051200000000002|17.07|1|0|0.0|0|4|3|18|0|0.4450950673461231|0.2085831185524083|1.713415425991915|0.2830511578287611|1|0|False|1|1
10185|(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one|O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O|22|304.254|1.1862999999999997|127.45000000000002|7|5|0.1333333333333333|1|3|2|22|4|0.5005308756296323|0.245200371685873|3.360878940644751|2.297866928078409|1|0|True|1|1
10187|anthracene-1,8,9-triol|Oc1cccc2cc3cccc(O)c3c(O)c12|17|226.231|3.109800000000001|60.69|3|3|0.0|0|3|3|17|0|0.5159958739051682|0.4468422395653764|2.2503261972251725|0.814711989189553|1|0|False|1|1
10189|5-hydroxy-7-methoxy-2-methylchromen-4-one|COc1cc(O)c2c(=O)cc(C)oc2c1|15|206.197|1.81562|59.67|4|1|0.1818181818181818|1|2|2|15|0|0.7725959827476178|0.5163741449973787|2.240649066271084|1.3781769461354136|1|0|False|1|1
10207|1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione|O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21|20|270.23999999999995|1.3654999999999993|94.83|5|3|0.0666666666666666|1|3|2|20|0|0.6203819640195609|0.5250833427417034|2.310381529657171|1.3557099534905497|1|0|True|1|1
10208|1,8-dihydroxy-3-methylanthracene-9,10-dione|Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O|19|254.241|2.18162|74.6|4|2|0.0666666666666666|0|3|2|19|0|0.6444480285471402|0.5436287454672608|2.18885959441209|1.034603333736221|1|0|True|1|1
10210|2-(2-carboxyphenyl)benzoic acid|O=C(O)c1ccccc1-c1ccccc1C(=O)O|18|242.23|2.750000000000001|74.6|2|2|0.0|3|2|2|18|0|0.8673032670072014|0.4591040180695596|1.5558628106073016|-0.1932735077394333|1|0|False|1|1
10211|9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one|COc1c2ccoc2c(OCC(O)C(C)(C)O)c2oc(=O)ccc12|24|334.32400000000007|2.0584|102.27|7|2|0.3529411764705882|5|3|3|24|2|0.6884760136552152|0.7091096235451047|3.364643567217069|1.689601204924539|1|0|False|1|1
10212|9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one|CC(C)=CCOc1c2occc2cc2ccc(=O)oc12|20|270.28400000000005|3.8842000000000025|52.58|4|0|0.1875|3|3|3|20|0|0.5349772470774251|0.5859944308087883|2.781899601059454|1.5674892797173594|1|0|False|1|1
10215|2-(3-hydroxy-1H-indol-2-yl)indol-3-one|O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21|20|262.26800000000003|3.1906000000000008|65.45|3|2|0.0|1|4|3|20|0|0.7069105349976615|0.5414128163615568|2.4873685805373267|0.5538987844494501|1|0|False|1|1
10217|16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene|COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2)OCO4|25|337.37500000000006|3.3023000000000025|40.16|5|0|0.3|2|5|2|25|0|0.8408257939679773|0.5114287553850269|2.732736167683491|0.8106248603964158|1|0|False|1|1
10218|(1R)-1-[[(3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol|CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21|34|466.6220000000003|4.640400000000005|63.19000000000001|6|2|0.5714285714285714|6|5|2|34|8|0.6467625697996854|0.8236022553989507|3.9861443180936655|1.2192748403181295|1|1|False|1|1
10219|(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine|CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21|35|480.64900000000034|4.943400000000005|52.19000000000001|6|1|0.5862068965517241|7|5|2|35|8|0.6056838132410554|0.7825352277176597|3.9072731457161214|0.9565622507381824|1|1|False|1|1
10220|3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol|COc1cc2c(cc1O)C1Cc3ccc(OC)c(OC)c3CN1CC2|25|341.4070000000001|3.073500000000001|51.16|5|1|0.4|3|4|2|25|2|0.9297533868642646|0.7024232279248868|2.929577709046164|1.199205908903776|1|0|False|1|1
10222|1-methyl-7-propan-2-ylphenanthrene|Cc1cccc2c1ccc1cc(C(C)C)ccc12|18|234.342|5.424820000000004|0.0|0|0|0.2222222222222222|1|3|3|18|0|0.4927365938455426|0.2703684538918862|1.7830697246344496|-0.1703059241535499|0|0|False|1|1
10224|1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene|Cc1ccc2c(c1)C(C(C)C)CCC2C|15|202.34099999999995|4.6319200000000045|0.0|0|0|0.6|1|2|1|15|4|0.622457726245772|0.1686410365990537|3.125552417083675|1.0206145940750402|1|0|False|1|1
10226|8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid|O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O|21|314.23100000000005|1.6084999999999998|160.87999999999997|7|2|0.0|3|2|2|21|0|0.4901441362340321|0.4975102663182378|2.491569214837764|-0.6784173824524666|1|0|False|1|1
10227|4,6,7-trimethoxyfuro[2,3-b]quinoline|COc1cc2nc3occc3c(OC)c2cc1OC|19|259.261|3.006800000000001|53.72000000000001|5|0|0.2142857142857142|3|3|3|19|0|0.7233029923217835|0.6005570230555642|2.389569456345031|0.7025954094532161|1|0|False|1|1
10228|7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one|COc1ccc2ccc(=O)oc2c1CC=C(C)C|18|244.29|3.3103000000000016|39.44|3|0|0.2666666666666666|3|2|2|18|0|0.6139122246240993|0.4138402863678333|2.4091403490688386|1.6166678183241665|1|0|False|1|1
10231|4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole|C=CCc1cc2c(c(OC)c1OC)OCO2|16|222.23999999999992|2.161|36.92|4|0|0.3333333333333333|4|2|1|16|0|0.7314183369737344|0.3408258579788793|2.492686936886793|0.9032674969340188|1|0|False|1|1
10232|2,4,5-triphenyl-1H-imidazole|c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1|23|296.373|5.410700000000004|28.68|1|1|0.0|3|4|4|23|0|0.5376922076827766|0.3209884437259606|1.7239457930407234|-0.6636621862441348|0|0|True|1|1
10233|1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol|COc1ccc(CC2c3cc(O)c(OC)cc3CCN2C)cc1O|24|329.3960000000001|2.8867000000000016|62.16|5|2|0.3684210526315789|4|3|2|24|2|0.9030069706384508|0.7708852778228653|2.8059216383996173|1.0712200091850168|1|0|False|1|1
10237|(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one|CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3|27|367.3570000000002|2.5847|66.46000000000001|7|0|0.35|1|6|2|27|4|0.7179051230598081|0.4523127315436128|3.599144875383649|1.414898214351326|1|0|False|1|1
10239|3-hydroxy-2-phenylquinoline-4-carboxylic acid|O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12|20|265.26800000000003|3.305600000000001|70.42|3|2|0.0|2|3|3|20|0|0.7453891800333668|0.5879421830663099|1.8353303702902224|-0.189398124546255|1|0|False|1|1
10240|2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine|CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1|24|359.604|5.963000000000006|3.24|3|0|0.4285714285714285|10|2|2|24|2|0.3802992091344336|0.44131078484496|2.7304636341067017|-0.944989170103288|0|0|False|1|1
10242|3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one|O=c1c2ccccc2nc2n1CCC2O|15|202.213|0.8335999999999997|55.120000000000005|4|1|0.2727272727272727|0|3|2|15|2|0.6881362243292404|0.4756561118558962|2.686583953587318|0.1329627927377466|1|0|False|1|1
10247|dinaphthalen-1-yldiazene|c1ccc2c(N=Nc3cccc4ccccc34)cccc2c1|22|282.34600000000006|6.408400000000004|24.72|2|0|0.0|2|4|4|22|0|0.3794873872865672|0.2829981031734979|1.865867421167504|-0.4636040321116546|0|0|True|1|1
10248|1,2,3-trimethoxy-5-prop-2-enylbenzene|C=CCc1cc(OC)c(OC)c(OC)c1|15|208.25699999999995|2.440900000000001|27.69|3|0|0.3333333333333333|5|1|1|15|0|0.6954819162316214|0.2774344289215226|1.941980773588156|0.6522670482558933|1|0|False|1|1
10251|2-phenyl-2,3-dihydrochromen-4-one|O=C1CC(c2ccccc2)Oc2ccccc21|17|224.259|3.3931000000000022|26.3|2|0|0.1333333333333333|1|3|2|17|2|0.7417295882600524|0.2583235475620659|2.2611702681445305|0.7515107271194708|1|0|False|1|1
10257|3-[2-(dimethylamino)ethyl]-1H-indol-5-ol|CN(C)CCc1c[nH]c2ccc(O)cc12|15|204.273|1.9776|39.260000000000005|2|2|0.3333333333333333|3|2|2|15|0|0.8020662375938549|0.3855257809761055|2.124749602320401|0.1937627720044333|1|0|False|1|1
10269|2,6-ditert-butyl-4-methoxyphenol|COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|17|236.355|3.995800000000004|29.46|2|1|0.6|1|1|1|17|0|0.798384221251233|0.2273352422396667|2.086396456616942|0.1249314147457882|1|0|False|1|1
10271|2,4,6-trinitroaniline|Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|16|228.12|0.9933999999999998|155.44000000000003|7|1|0.0|3|1|1|16|0|0.4586391720681805|0.318414023509881|2.441392377787356|-0.9358891398189187|1|0|False|1|1
10272|6-butan-2-yl-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one|CCC(C)c1cnc(CC(C)C)c(=O)n1O|16|224.304|2.1926|55.120000000000005|4|1|0.6666666666666666|4|1|1|16|2|0.7975243990685622|0.4506478346146327|3.420009788025933|-0.1026044933413312|1|0|False|1|1
10276|2,4,5-trimethoxybenzoic acid|COc1cc(OC)c(C(=O)O)cc1OC|15|212.201|1.4106|64.99000000000001|4|1|0.3|4|1|1|15|0|0.8169397956928361|0.4524760324496967|1.6029200418808394|0.0792050068669466|1|0|False|1|1
10288|3-methylanthracene-1,8,9-triol|Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1|18|240.258|3.4182200000000016|60.69|3|3|0.0666666666666666|0|3|3|18|0|0.5275136574320083|0.4543315663027771|2.3682609644534534|1.0059559154165336|1|0|False|1|1
10290|1-N,1-N-diethyl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine|CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12|23|315.461|4.165800000000003|37.39|4|1|0.5263157894736842|9|2|2|23|2|0.7535438442554176|0.5720332917683622|2.708600477029288|-1.0154322331706|1|0|False|1|1
10295|thioxanthen-9-one|O=c1c2ccccc2sc2ccccc12|15|212.273|3.4147000000000016|17.07|2|0|0.0|0|3|3|15|0|0.5217633094626958|0.2448379968811258|1.6960908111116098|-0.7154480388442531|1|0|False|1|1
10298|4-[4-(dimethylamino)benzenecarboximidoyl]-N,N-dimethylaniline|CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1|20|267.376|3.234770000000002|30.330000000000005|3|1|0.2352941176470588|4|2|2|20|0|0.8620350872186727|0.4993171268771846|2.0863314866895664|-0.3810169004477449|1|0|False|1|1
10302|6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline|COc1cc2c(cc1OC)C(C)NCC2|15|207.273|1.9105|30.49|3|1|0.5|2|2|1|15|2|0.8032224577135035|0.2876137132702416|2.6522768490639343|1.082670806951027|1|0|False|1|1
10303|2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid|CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1|20|269.304|3.866200000000002|65.26|4|1|0.1333333333333333|4|2|2|20|0|0.8567737656666877|0.6974352519652925|2.176161949237592|-1.01783430167233|1|0|True|1|1
10304|2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol|C=CCc1cc(-c2cc(CC=C)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O|32|436.6400000000002|5.905400000000007|46.94|4|2|0.4285714285714285|13|2|2|32|0|0.3835323284351492|0.581309636901225|2.8970186403496463|-0.0291649988808031|0|0|True|1|1
10305|2,4,6-triphenyl-1,3,5-triazine|c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1|24|309.372|4.872600000000004|38.67|3|0|0.0|3|4|4|24|0|0.5415581590504078|0.4318712495733413|1.3102679188673871|-0.5078284655835875|1|0|False|1|1
10306|N,N-dimethyl-N'-phenyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine|CN(C)CCN(Cc1cccs1)c1ccccc1|18|260.406|3.316300000000002|6.48|3|0|0.3333333333333333|6|2|2|18|0|0.785943012179172|0.2640941027425571|2.030260692264104|-1.8969223295068285|1|0|False|1|1
10307|N,N-bis(2-chloroethyl)naphthalen-2-amine|ClCCN(CCCl)c1ccc2ccccc2c1|17|268.187|4.123800000000003|3.24|1|0|0.2857142857142857|5|2|2|17|0|0.7370344966577713|0.3545743454175764|2.126503316534434|-0.6530980416563823|1|0|False|1|1
10309|1-(furan-2-yl)-N-[furan-2-yl-(furan-2-ylmethylideneamino)methyl]methanimine|C(=NC(N=Cc1ccco1)c1ccco1)c1ccco1|20|268.272|3.7024000000000026|64.14|5|0|0.0666666666666666|5|3|3|20|0|0.6625179297947601|0.6802715469733802|3.130787333852977|-0.6660990201895949|1|0|False|1|1
10317|4-phenyldiazenylbenzene-1,3-diamine|Nc1ccc(N=Nc2ccccc2)c(N)c1|16|212.25600000000003|3.2664|76.75999999999999|4|2|0.0|2|2|2|16|0|0.591627796674238|0.5889694569950817|2.273960515482111|-0.8376703784324875|1|0|True|1|1
10320|N'-(4-nitrosophenyl)benzohydrazide|O=Nc1ccc(NNC(=O)c2ccccc2)cc1|18|241.25000000000003|2.841400000000001|70.56|4|2|0.0|4|2|2|18|0|0.6383087435799628|0.6869417815122306|1.9844485620865893|-1.4636413103342167|1|0|False|1|1
10323|N-[(2-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide|O=C(NN=Cc1ccccc1O)c1ccncc1|18|241.25|1.5511|74.58|4|2|0.0|3|2|2|18|0|0.6320706376227808|0.6417448445759611|1.998774005873571|-1.536815133483222|1|0|True|1|1
10346|2,4-ditert-butyl-5-methylphenol|Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C|16|220.356|4.295620000000004|20.23|1|1|0.6|0|1|1|16|0|0.6909972184662642|0.1644727097657784|2.3279484753483306|0.352799115021775|1|0|False|1|1
10347|3-hydroxy-4-oxopyran-2,6-dicarboxylic acid|O=C(O)c1cc(=O)c(O)c(C(=O)O)o1|14|200.102|-0.2582|125.04|5|3|0.0|2|1|1|14|0|0.5999315459102101|0.3346108038733373|2.584026739538292|0.5867225839107857|1|0|False|1|1
10348|(3S,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol|OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O|19|272.253|-1.4291000000000005|119.61|7|5|0.5|3|2|1|19|10|0.4573909648534195|0.1878624728079673|3.330979964765774|1.997355199851994|1|0|False|1|1
10361|4-fluoro-3-iodobenzoic acid|O=C(O)c1ccc(F)c(I)c1|11|266.009|2.1285|37.3|1|1|0.0|1|1|1|11|0|0.7903840953926387|0.2046368868443223|1.956024739480254|-1.0677558120432638|1|0|False|1|1
10374|2-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine|Nc1ncnc(Nc2ccc(Cl)cc2)n1|15|221.651|1.8508|76.72|5|2|0.0|2|2|2|15|0|0.8094845999468867|0.6065430034248857|1.9741578057448823|-1.6509701021905203|1|0|False|1|1
10375|4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]pyran-2-one|COc1ccc(C=Cc2cc(OC)cc(=O)o2)cc1|19|258.273|2.827400000000001|48.67|4|0|0.1333333333333333|4|2|2|19|0|0.8456937892292625|0.5411164240394559|2.1462156101911845|0.5593159012573578|1|0|False|1|1
10376|4-methoxy-2-(2-phenylethenyl)-2,3-dihydropyran-6-one|COC1=CC(=O)OC(C=Cc2ccccc2)C1|17|230.263|2.5456000000000003|35.53|3|0|0.2142857142857142|3|2|1|17|2|0.7484511459227772|0.279350044009369|3.081033702995395|1.955231426527094|1|0|False|1|1
10384|N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide|COc1cc(C=CC(=O)NCCCCN)ccc1O|19|264.32499999999993|1.2690999999999997|84.58|4|3|0.3571428571428571|7|1|1|19|0|0.5112255127237529|0.4545552407549202|2.055884066891716|0.4269112659485106|1|0|False|1|1
10388|bis(4-methoxyphenyl)diazene|COc1ccc(N=Nc2ccc(OC)cc2)cc1|18|242.278|4.119200000000003|43.18000000000001|4|0|0.1428571428571428|4|2|2|18|0|0.7567134072852565|0.519142766355702|1.8173276483630725|-0.43706642051055|1|0|True|1|1
10389|bis(4-methylphenyl)diazene|Cc1ccc(N=Nc2ccc(C)cc2)cc1|16|210.28000000000003|4.718840000000004|24.72|2|0|0.1428571428571428|2|2|2|16|0|0.6406539648047526|0.2704964135589918|1.793329752026338|-0.6483838027970562|1|0|True|1|1
10519|diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium;chloride|CC[N+](C)(CC)CCN(C)C(=O)C(O)(c1ccccc1)c1ccccc1|26|355.50200000000007|2.867300000000002|40.540000000000006|2|1|0.4090909090909091|8|2|2|26|0|0.739915109472853|0.4770711104575787|2.6312717971559696|-0.2977832808128153|1|0|False|1|1
10520|diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium|CC[N+](C)(CC)CCN(C)C(=O)C(O)(c1ccccc1)c1ccccc1|26|355.50200000000007|2.867300000000002|40.540000000000006|2|1|0.4090909090909091|8|2|2|26|0|0.739915109472853|0.4770711104575787|2.6312717971559696|-0.2977832808128153|1|0|False|1|1
10521|bis[4-(dimethylamino)phenyl]-phenylmethanol|CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1|26|346.47400000000005|4.102800000000004|26.71|3|1|0.217391304347826|5|3|3|26|0|0.7046647209433414|0.594916456737246|2.0307511695325093|-0.4738428216088038|1|0|True|1|1
10524|(1R,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene|COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3|20|271.404|3.383400000000002|12.47|2|0|0.6666666666666666|1|4|1|20|6|0.7761322150181271|0.1635600124976935|3.989891419892393|1.1460822180825798|1|0|False|1|1
10578|3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole;iodide|CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21|27|391.5850000000001|6.251700000000006|7.12|3|0|0.1739130434782608|5|4|3|27|0|0.3746652150994334|0.3611182135602221|2.9992106745936216|-0.8283504122835514|0|0|False|1|1
10579|3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole|CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21|27|391.5850000000001|6.251700000000006|7.12|3|0|0.1739130434782608|5|4|3|27|0|0.3746652150994334|0.3611182135602221|2.9992106745936216|-0.8283504122835514|0|0|False|1|1
10596|(8S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
10597|3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one|CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O|20|266.34|3.9444000000000026|37.3|2|1|0.3888888888888889|0|4|2|20|4|0.7837272541594562|0.3369031336449337|3.260299071157124|1.870364622963796|1|0|False|1|1
10599|3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid|CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O|21|286.371|4.452800000000003|46.53|2|1|0.3888888888888889|5|2|2|21|2|0.8827341409152327|0.4768406748409688|2.743875436290798|0.1712443301447952|1|0|False|1|1
10603|7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol|Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2|22|302.2820000000001|1.3204999999999991|110.38|6|5|0.25|0|4|2|22|4|0.4694613361929691|0.2759297948410357|3.85773841101045|2.20239419526936|1|0|True|1|1
10604|4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,5-dimethyl-2-phenylpyrazol-3-one|Cc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C|28|374.4440000000001|2.9492400000000014|53.86|6|0|0.1818181818181818|3|4|4|28|0|0.5536270865210524|0.5589472956283791|2.372753957793318|-0.590360822038207|1|0|False|1|1
10605|10-hydroxy-1,2,3-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one|CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(O)c(=O)cc21|26|357.40600000000006|2.6519000000000004|77.02000000000001|6|2|0.35|4|3|2|26|2|0.8760405921836133|0.752124414332822|2.9993883296137884|1.219944381133904|1|0|False|1|1
10606|2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one|COC1(C)CC(c2ccccc2)c2c(c3ccccc3oc2=O)O1|24|322.3600000000001|4.070000000000004|48.67|4|0|0.25|2|4|3|24|4|0.6673704635535719|0.5630560568810419|3.3249973506587143|0.8209206901646667|1|0|False|1|1
10607|(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one|COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC|30|414.41000000000025|2.4092|92.68|8|1|0.4090909090909091|4|5|2|30|8|0.7629173210900769|0.593507276679165|3.752324445981728|1.514885330677817|1|0|False|1|1
10608|disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate|O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12|25|330.295|2.0019|93.4|5|0|0.0|2|4|2|25|0|0.5240721660214918|0.5567797400463942|3.1500059490693832|0.260196004659836|1|0|False|1|1
10612|7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione|CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C|18|251.29|-1.004699999999999|65.06|7|0|0.5454545454545454|3|2|2|18|0|0.7013021020172975|0.4329398092810382|2.3766606182996064|-1.5331214875691168|1|0|False|1|1
10613|2,4-dinitrobenzene-1,3-diol|O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1O|14|200.106|0.9141999999999996|126.74000000000002|6|2|0.0|2|1|1|14|0|0.5390710477095539|0.3534005941638551|2.477519047230601|-0.3763889966252858|1|0|False|1|1
10614|benzhydrylbenzene|c1ccc(C(c2ccccc2)c2ccccc2)cc1|19|244.337|4.866800000000003|0.0|0|0|0.0526315789473684|3|3|3|19|0|0.5766946529262025|0.3171132211194559|1.143987290392074|-0.1641118489454789|1|0|False|1|1
10615|N,N-diphenylacetamide|CC(=O)N(c1ccccc1)c1ccccc1|16|211.264|3.3712000000000018|20.31|1|0|0.0714285714285714|2|2|2|16|0|0.7453680795595183|0.2156886695493189|1.6312942947463256|-0.8150766060944249|1|0|False|1|1
10616|2-(dibutylamino)-2-(4-methoxyphenyl)acetamide|CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1|21|292.423|3.123800000000001|55.56|3|1|0.5882352941176471|10|1|1|21|2|0.720582842331977|0.334200491242007|2.5731907231817672|-0.7590390880442999|1|0|False|1|1
10617|4-fluoranthen-8-yl-4-oxobutanoic acid|O=C(O)CCC(=O)c1ccc2c(c1)-c1cccc3cccc-2c13|23|302.32900000000006|4.534700000000003|54.37|2|1|0.1|4|4|3|23|0|0.563229709231592|0.5404783229534097|2.011566346400407|-0.0981126108177608|1|0|False|1|1
10618|1,5-dimethyl-4-(methylamino)-2-phenylpyrazol-3-one|CNc1c(C)n(C)n(-c2ccccc2)c1=O|16|217.272|1.5261199999999997|38.96|4|1|0.25|2|2|2|16|0|0.828107485451793|0.5031426627638096|2.106929244579101|-1.4008964243837996|1|0|False|1|1
10619|5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol;bromide|CC(C)C(c1ccccc1)C(O)CC[N+]1(C)CCCCC1|21|290.47100000000006|3.807700000000003|20.23|1|1|0.6842105263157895|6|2|1|21|4|0.789991075397704|0.2334247709372477|3.5648866093660434|0.2081209984182|1|0|False|1|1
10620|5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol|CC(C)C(c1ccccc1)C(O)CC[N+]1(C)CCCCC1|21|290.47100000000006|3.807700000000003|20.23|1|1|0.6842105263157895|6|2|1|21|4|0.789991075397704|0.2334247709372477|3.5648866093660434|0.2081209984182|1|0|False|1|1
10625|7-(3-methylbut-2-enyl)purin-6-amine|CC(C)=CCn1cnc2ncnc(N)c21|15|203.249|1.3746999999999998|69.62|5|1|0.3|2|2|2|15|0|0.7483261680938283|0.5804581759135464|2.865189162759961|0.5526936834405002|1|0|False|1|1
10637|3,4-dioxonaphthalene-1-sulfonic acid|O=C1C=C(S(=O)(=O)O)c2ccccc2C1=O|16|238.22|0.6807000000000001|88.50999999999999|4|1|0.0|1|2|1|16|0|0.5737425295681475|0.3755398841016766|2.248394271412732|0.5083052918822499|1|0|True|1|1
10639|1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione|COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O|21|284.26700000000005|2.1902200000000005|83.83000000000001|5|2|0.125|1|3|2|21|0|0.7152891518907435|0.6057182129172266|2.306759409905853|0.9207164023634856|1|0|True|1|1
10641|N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine|CN(C)CCCC1c2ccccc2C=Cc2ccccc21|21|277.41100000000006|4.644100000000004|3.24|1|0|0.3|4|3|2|21|0|0.7863726966641191|0.3500345460729636|2.3371684628029143|0.0609317808278047|1|0|False|1|1
10643|3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one|COc1ccc(-c2oc3c(OC)c(OC)c(OC)cc3c(=O)c2OC)cc1|27|372.3730000000001|3.503000000000003|76.36|7|0|0.25|6|3|3|27|0|0.655288833027249|0.6407582118223615|2.2522348849149445|0.6416112760601|1|0|False|1|1
10645|10-(2-pyrrolidin-1-ylethyl)phenothiazine;hydrochloride|c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1|21|296.4390000000001|4.385100000000005|6.48|3|0|0.3333333333333333|3|4|2|21|0|0.8294186267556528|0.2528995952816371|2.0139227413112906|-1.1810655184381529|1|0|True|1|1
10646|10-(2-pyrrolidin-1-ylethyl)phenothiazine|c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1|21|296.4390000000001|4.385100000000005|6.48|3|0|0.3333333333333333|3|4|2|21|0|0.8294186267556528|0.2528995952816371|2.0139227413112906|-1.1810655184381529|1|0|True|1|1
10648|2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride|c1ccc2c(c1)CCCC2C1=NCCN1|15|200.285|2.1082|24.39|2|1|0.4615384615384615|1|3|1|15|2|0.7373798417697964|0.2067597725968201|2.9791654204925067|-0.0304397270676132|1|0|False|1|1
10649|1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;dichloride|Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21|34|456.6780000000002|6.170240000000007|59.8|2|2|0.4|11|4|4|34|0|0.2093673295075925|0.4251362512405199|2.921124662214672|-0.0454035945588617|0|1|False|1|1
10650|3-hydroxy-9-methoxy-6-oxo-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid|CCCCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CC(=O)CCCCC)c1O2|38|526.5820000000004|5.807700000000006|136.43|8|2|0.4482758620689655|14|3|2|38|0|0.1774855523728121|0.4275074433437247|3.142191791062648|1.1832754574472495|0|0|False|1|1
10653|2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline|COc1cc2c(cc1OC)CN1CCc3cc(OC)c(OC)cc3C1C2|26|355.4340000000001|3.3765000000000027|40.16|5|0|0.4285714285714285|4|4|2|26|2|0.8408830140266504|0.592560694626913|2.714639213189672|0.5732926641562078|1|0|False|1|1
10656|4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1|23|328.34900000000005|4.207500000000002|99.32|5|2|0.0|3|3|3|23|0|0.5554519797011201|0.8021546339358754|2.3040914889501654|-0.5651354245992958|1|0|True|1|1
10659|4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole|C=CCc1cc(OC)c2c(c1OC)OCO2|16|222.23999999999992|2.161|36.92|4|0|0.3333333333333333|4|2|1|16|0|0.7314183369737344|0.3408258579788793|2.556031552271408|0.9509935299704126|1|0|False|1|1
10660|2-benzhydryloxy-N,N-dimethylethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dione|CN(C)CCOC(c1ccccc1)c1ccccc1|19|255.361|3.3542000000000023|12.47|2|0|0.2941176470588235|6|2|2|19|0|0.784550440095116|0.2867758541830889|1.815224328139904|-0.5220783099457842|1|0|False|1|1
10661|8-chloro-1,3-dimethyl-7H-purine-2,6-dione|Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O|14|214.612|-0.3863000000000001|72.68|5|1|0.2857142857142857|0|2|2|14|0|0.6075957176087642|0.5050207947410518|2.589095970307522|-0.9389059200183784|1|0|False|1|1
10662|1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione|O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O|20|400.0220000000001|3.688400000000001|74.60000000000001|4|2|0.0|3|2|2|20|0|0.609241548573262|0.7655498758016928|2.304131180006822|-0.0372540716366499|1|0|True|1|1
10668|N,N-dimethyl-4,4-dithiophen-2-ylbut-3-en-2-amine|CC(C=C(c1cccs1)c1cccs1)N(C)C|17|263.431|4.191400000000003|3.24|3|0|0.2857142857142857|4|2|2|17|2|0.7991718330034605|0.506141195675508|3.331561960452221|-0.6217601949149587|1|0|False|1|1
10669|2-[(4-methoxyphenyl)-phenylmethoxy]-N,N-dimethylethanamine|COc1ccc(C(OCCN(C)C)c2ccccc2)cc1|21|285.387|3.3628000000000027|21.700000000000003|3|0|0.3333333333333333|7|2|2|21|2|0.7783510851252463|0.4084133537177343|2.297918999043837|-0.5611679659660904|1|0|False|1|1
10670|2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanamine;hydrochloride|COc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1|22|294.398|3.507820000000001|40.18|3|1|0.2631578947368421|5|3|3|22|0|0.7820003835579711|0.6223883399601179|1.9626728077362063|-0.6862232099238272|1|0|True|1|1
10672|disodium;3-hydroxy-4-nitrosonaphthalene-2,7-disulfonate|O=Nc1c(O)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12|21|331.2830000000001|0.7515000000000003|164.05999999999997|9|1|0.0|3|2|2|21|0|0.6352393952893453|0.3746654247576679|3.63690292113147|-0.3979990961688572|1|0|False|1|1
10673|3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid|O=Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12|21|333.29900000000004|1.4367000000000003|158.39999999999998|7|3|0.0|3|2|2|21|0|0.5616900972766615|0.4613172966149194|2.832637746306295|-0.3790904818873332|1|0|False|1|1
10674|3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione;hydrochloride|O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1|28|398.894|2.5555000000000003|61.34|5|1|0.3333333333333333|5|4|3|28|0|0.7171275679850827|0.9050662600869274|2.094357972013091|-1.6301799913503217|1|0|False|1|1
10675|3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione|O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1|28|398.894|2.5555000000000003|61.34|5|1|0.3333333333333333|5|4|3|28|0|0.7171275679850827|0.9050662600869274|2.094357972013091|-1.6301799913503217|1|0|False|1|1
10676|naphthalene-1,6-disulfonic acid|O=S(=O)(O)c1ccc2c(S(=O)(=O)O)cccc2c1|18|288.302|1.3332000000000002|108.74|4|2|0.0|2|2|2|18|0|0.8069062865734278|0.5955437582434905|2.041474079838069|-0.7608695000471833|1|0|False|1|1
10677|5-nitroquinoline-2-carboxylic acid|O=C(O)c1ccc2c([N+](=O)[O-])cccc2n1|16|218.168|1.8412|93.33|4|1|0.0|2|2|2|16|0|0.6126425491340496|0.5672641393341391|1.982301272551128|-1.128316160420225|1|0|False|1|1
10680|2-phenylchromen-4-one|O=c1cc(-c2ccccc2)oc2ccccc12|17|222.243|3.4600000000000017|30.21|2|0|0.0|1|3|3|17|0|0.6307722261623975|0.2928169015483457|1.647206889532864|0.2891770301898765|1|0|False|1|1
10693|2,3,4,5,6-pentachloroaniline|Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|12|265.35400000000004|4.5358|26.02|1|1|0.0|0|1|1|12|0|0.4159120470925513|0.1819708696838816|2.418209714396639|-0.2472692202699916|1|0|False|1|1
10708|benzene-1,2,4-tricarboxylic acid|O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1|15|210.141|0.7812000000000001|111.9|3|3|0.0|3|1|1|15|0|0.679088944488526|0.3206171029490228|1.6938372608157517|-0.0598544324445133|1|0|False|1|1
10709|3,4-dinitrobenzoic acid|O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1|15|212.117|1.2011999999999998|123.58|5|1|0.0|3|1|1|15|0|0.5923677440348533|0.4136804474382037|2.00878755667374|-0.8485790863769267|1|0|False|1|1
10718|4-benzamido-2-hydroxybenzoic acid|O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1|19|257.245|2.3427|86.63000000000001|3|3|0.0|3|2|2|19|0|0.7872251201330034|0.5127571454227582|1.5398509754548524|-0.8148497138973052|1|0|False|1|1
10737|[4-(dimethylamino)phenyl]-phenylmethanone|CN(C)c1ccc(C(=O)c2ccccc2)cc1|17|225.291|2.983600000000002|20.31|2|0|0.1333333333333333|3|2|2|17|0|0.7483745780551361|0.2825553454501666|1.481483889532864|-0.8039863507339291|1|0|False|1|1
10743|3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid|COc1cc(C=CC(=O)O)cc(OC)c1O|16|224.212|1.5072|75.99000000000001|4|2|0.1818181818181818|4|1|1|16|0|0.7578877168072972|0.4702597944878837|1.9771931980674733|0.7600294435485312|1|0|False|1|1
10745|2-(2-acetyloxybenzoyl)oxybenzoic acid|CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O|22|300.266|2.5293|89.90000000000002|5|1|0.0625|4|2|2|22|0|0.6890062124965186|0.7418453159193067|1.8196368502510705|-0.0495985518497636|1|0|False|1|1
10746|2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid|O=C(O)C1CCCCC1Cc1cc(I)c(O)c(I)c1|19|486.0870000000001|4.034900000000003|57.53|2|2|0.5|3|2|1|19|4|0.6352472905952875|0.382238349184001|3.335177485562393|0.7010443448130262|1|0|False|1|1
10750|acridine-3,6-diamine;dihydrochloride|Nc1ccc2cc3ccc(N)cc3nc2c1|16|209.252|2.5524000000000004|64.93|3|2|0.0|0|3|3|16|0|0.4414472626928828|0.4876638558983603|2.0591163683249203|-0.4442635809053937|1|0|False|1|1
10753|N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]acetamide|CC(=O)Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1|17|253.239|2.2697000000000003|98.27|6|1|0.1111111111111111|3|2|2|17|0|0.6678077786262938|0.6150105051364126|2.397594896079509|-2.4141309498873587|1|0|False|1|1
10756|N-(2-butoxyphenyl)acetamide|CCCCOc1ccccc1NC(C)=O|15|207.273|2.823900000000001|38.33|2|1|0.4166666666666667|5|1|1|15|0|0.7538309248843612|0.2932053828247806|1.5201210308918292|-1.2877251559142338|1|0|False|1|1
10762|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;nitrate|Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1|18|265.362|0.60774|75.91|5|2|0.4166666666666667|4|2|2|18|0|0.79412732636072|0.7054738430546691|3.216570502914992|-0.0999951724302944|1|0|False|1|1
10771|4-phenyldiazenylbenzene-1,3-diamine;hydrochloride|Nc1ccc(N=Nc2ccccc2)c(N)c1|16|212.25600000000003|3.2664|76.75999999999999|4|2|0.0|2|2|2|16|0|0.591627796674238|0.5889694569950817|2.273960515482111|-0.8376703784324875|1|0|True|1|1
10774|N'-phenylbenzohydrazide|O=C(NNc1ccccc1)c1ccccc1|16|212.252|2.4435|41.13|2|2|0.0|3|2|2|16|0|0.7671257263946138|0.3958553412170783|1.4173340727296733|-1.4356401698335624|1|0|False|1|1
10779|4-[2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide;2-hydroxyethanesulfonic acid|N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2O)cc1|21|280.331|2.1307400000000003|119.97|3|5|0.0|4|2|2|21|0|0.3349438148628667|0.3027485425947497|2.3466356628724885|0.451335594803019|0|0|False|1|1
10802|2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide|Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1|19|259.333|0.5462400000000001|75.91|4|2|0.3571428571428571|4|2|2|19|0|0.7860634877560042|0.6752183030267408|3.014142412319872|-0.0497420346412788|1|0|False|1|1
10803|2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol|Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1|19|259.333|0.5462400000000001|75.91|4|2|0.3571428571428571|4|2|2|19|0|0.7860634877560042|0.6752183030267408|3.014142412319872|-0.0497420346412788|1|0|False|1|1
10811|4-amino-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide|CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1|20|312.42|2.2186000000000003|97.97|6|2|0.3333333333333333|3|2|2|20|0|0.8467981986847877|0.6638576641962334|2.3003747697504124|-1.941146244004725|1|0|False|1|1
10825|4-(benzylsulfonylamino)benzoic acid|O=C(O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1|20|291.328|2.3267000000000007|83.47|3|2|0.0714285714285714|5|2|2|20|0|0.8852232416007975|0.6365054110518186|1.6615325536331955|-1.2990795533031496|1|0|False|1|1
10827|2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride|CCOc1ccc(N=C(Nc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1|29|391.4710000000001|5.314200000000004|64.11|4|2|0.1739130434782608|7|3|3|29|0|0.421827572313585|0.9002410886198428|2.029384701741005|-0.8654752447488242|0|0|False|1|1
10828|2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine|CCOc1ccc(N=C(Nc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1|29|391.4710000000001|5.314200000000004|64.11|4|2|0.1739130434782608|7|3|3|29|0|0.421827572313585|0.9002410886198428|2.029384701741005|-0.8654752447488242|0|0|False|1|1
10829|2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acid|COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1|24|332.30800000000005|2.6406400000000003|113.29|6|3|0.1764705882352941|4|2|2|24|0|0.5823639721903477|0.6294736237593742|2.3765743905284804|0.5319884169330168|1|0|False|1|1
10833|2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid|NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O|15|338.98300000000006|1.8716|83.55|3|3|0.2222222222222222|3|1|1|15|2|0.7852307770459587|0.3934586626408519|2.6997415151670623|0.8318428641983002|1|0|False|1|1
10842|1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene|O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1|20|308.34000000000003|4.302400000000002|86.28|6|0|0.0|5|2|2|20|0|0.4646756162554539|0.609676605895849|2.4551817294573723|-0.7936129012100499|1|0|False|1|1
10854|1-methyl-4-[2-(4-methylphenyl)ethyl]benzene|Cc1ccc(CCc2ccc(C)cc2)cc1|16|210.32|4.0886400000000025|0.0|0|0|0.25|3|2|2|16|0|0.715499762465566|0.2782165722381103|1.2258662068758357|-0.2364718345789562|1|0|False|1|1
10855|4-[(4-aminophenyl)diazenyl]aniline|Nc1ccc(N=Nc2ccc(N)cc2)cc1|16|212.25600000000003|3.266400000000001|76.75999999999999|4|2|0.0|2|2|2|16|0|0.5916277966742379|0.5889694569950817|2.1179558389828586|-0.4168618351693625|1|0|True|1|1
10860|1-anilino-3-phenyliminourea|O=C(N=Nc1ccccc1)NNc1ccccc1|18|240.266|3.507000000000001|65.85|3|2|0.0|3|2|2|18|0|0.636485957996051|0.5591660664019706|2.290468256180594|-1.111935241448777|1|0|True|1|1
10867|benzylsulfanylmethylbenzene|c1ccc(CSCc2ccccc2)cc1|15|214.33300000000008|4.120000000000003|0.0|1|0|0.1428571428571428|4|2|2|15|0|0.737421869600175|0.3270548890718046|1.411696195726995|-0.6807734325256735|1|0|False|1|1
10872|4-[[4-(dimethylamino)phenyl]diazenyl]aniline|CN(C)c1ccc(N=Nc2ccc(N)cc2)cc1|18|240.31|3.750200000000001|53.98|4|1|0.1428571428571428|3|2|2|18|0|0.6557933883573038|0.6189024752231702|2.208325833231733|-0.8395637929303111|1|0|True|1|1
11019|6-morpholin-4-yl-4,4-diphenylheptan-3-one;hydrochloride|CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1|26|351.49|4.062600000000003|29.540000000000003|3|0|0.4347826086956521|7|3|2|26|2|0.753224412314749|0.469691658858187|2.811049483459943|-0.5806905984987039|1|0|False|1|1
11032|4-(dibutylsulfamoyl)benzoic acid|CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)O)cc1|21|313.419|2.9757000000000007|74.68|3|1|0.5333333333333333|9|1|1|21|0|0.760271932357411|0.3975009267992366|1.8992088026184035|-1.1607440565285143|1|0|False|1|1
11033|(4-aminophenyl)sulfonylurea|NC(=O)NS(=O)(=O)c1ccc(N)cc1|14|215.234|-0.3742000000000003|115.28|4|3|0.0|2|1|1|14|0|0.583236471898846|0.3348143793001404|2.019966656378209|-1.0167742119711214|1|0|False|1|1
11035|4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1ccc(N=Nc2ccc(O)cc2O)cc1|20|294.288|2.759900000000001|119.55|6|3|0.0|3|2|2|20|0|0.5935452922483714|0.5660942294329906|2.4861924387480805|-0.44945347408115|1|0|True|1|1
11037|4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonic acid|CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1|21|305.359|3.4147000000000016|82.33|5|1|0.1428571428571428|4|2|2|21|0|0.6928118264978128|0.756952707521951|2.27523486711652|-0.9400402417448476|1|0|True|1|1
11043|8-hydroxy-7-iodoquinoline-5-sulfonic acid|O=S(=O)(O)c1cc(I)c(O)c2ncccc12|16|351.12100000000004|1.7917|87.49000000000001|4|2|0.0|1|2|2|16|0|0.6043082428204283|0.6195340600492278|2.581603573738315|-0.6303019131637625|1|0|False|1|1
11044|1-(3-chloropropyl)aziridin-1-ium;2,4,6-trinitrobenzenesulfonate|O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1|19|292.161|0.3152999999999999|186.62|9|0|0.0|4|1|1|19|0|0.426940700170891|0.2058062084480011|2.9591220204475945|-0.879090065555|0|0|False|1|1
11045|2,4,6-trinitrobenzenesulfonic acid|O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1|19|293.16900000000004|0.6578999999999999|183.79|8|1|0.0|4|1|1|19|0|0.4723411300990296|0.2843736593029295|2.57725663583221|-0.6891625709946316|0|0|False|1|1
11048|disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate|O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12|29|645.879|5.051900000000001|93.4|5|0|0.0|2|4|2|29|0|0.2846755749203972|0.5672016980846009|3.568983324637097|0.3105981560798345|0|1|False|1|1
11049|2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid|O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12|29|647.8950000000001|7.018600000000003|87.74|4|2|0.0|2|4|2|29|0|0.2285559952051702|0.6566690720655403|2.8889916985416733|0.4874092660636692|0|1|False|1|1
11053|3-[2-hydroxy-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrol-3-yl]indol-2-one|O=C1N=c2ccccc2=C1c1cc(-c2c[nH]c3ccc(O)cc23)[nH]c1O|26|343.34200000000004|1.933|101.47|3|4|0.0|2|5|4|26|0|0.4472171039315165|0.3821433971424152|3.0356331817713524|0.2271461614040076|1|0|False|1|1
11054|1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one;hydrochloride|CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12|24|340.49200000000013|4.476820000000004|32.34|4|1|0.35|6|3|3|24|0|0.67171766012986|0.7252800523958416|2.3501276003701097|-1.3813383087454836|1|0|False|1|1
11055|5,8-dihydroxy-2-phenylchromen-4-one|O=c1cc(-c2ccccc2)oc2c(O)ccc(O)c12|19|254.241|2.8712000000000004|70.67|4|2|0.0|1|3|3|19|0|0.6549078898083047|0.6266163753920505|2.168051507627082|1.228149404816037|1|0|False|1|1
11056|2,5-dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione|O=C1C(O)=C(c2ccccc2)C(=O)C(O)=C1c1ccccc1|22|292.29|3.0768000000000013|74.6|4|2|0.0|2|3|2|22|0|0.8341085883466632|0.6404440794293208|2.060470827907517|0.4274813987032728|1|0|True|1|1
11057|[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride|CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1|28|372.53600000000006|4.4596000000000044|9.49|2|0|0.24|4|3|2|28|0|0.7332076636758533|0.2922659505928938|2.7711809174437274|-0.3058964650196429|1|0|True|1|1
11065|N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrochloride|CN(C)CCC=C1c2ccccc2CCc2ccccc21|21|277.411|4.168600000000003|3.24|1|0|0.3|3|3|2|21|0|0.8136783893547586|0.3318678621754165|2.1742287402304044|-0.1078889222405666|1|0|True|1|1
11066|16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one|COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2|26|351.3580000000001|2.9705000000000013|58.92|6|0|0.25|2|5|3|26|0|0.7103992164327381|0.5832609548490442|2.57347625869443|0.487728141114346|1|0|False|1|1
11067|dipotassium;5,7-dinitro-8-oxidonaphthalene-2-sulfonate|O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)[O-])cc2c1[O-]|21|312.2150000000001|0.6338999999999997|166.54|8|0|0.0|3|2|2|21|0|0.4514367528977512|0.3461901771716421|3.365140683369233|-0.8720970215442763|1|0|False|1|1
11070|4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrate;hydrochloride|COc1c2c(cc3c1OCO3)CCN(C)C2|16|221.25599999999991|1.4118|30.93|4|0|0.5|1|3|1|16|0|0.7171697076058045|0.2631125154325054|2.5328203817028463|0.9185029058170688|1|0|False|1|1
11076|5-(1,3-benzodioxol-5-ylmethyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline|Cc1cc2cc3c(cc2c(Cc2ccc4c(c2)OCO4)n1)OCO3|24|321.33200000000005|3.591420000000001|49.81|5|0|0.2105263157894736|2|5|3|24|0|0.7217470149046314|0.5855371116410256|2.460770615474308|0.07182738370085|1|0|False|1|1
11077|7-hydroxy-10-oxidophenoxazin-10-ium-3-one|O=c1ccc2[n+]([O-])c3ccc(O)cc3oc-2c1|17|229.191|1.2368|77.38|4|1|0.0|0|3|1|17|0|0.3571153920129525|0.3639313169833293|3.08219446645594|0.7309099779789237|1|0|False|1|1
11079|2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole;hydrochloride|c1ccc2c(CC3=NCCN3)cccc2c1|16|210.28000000000003|2.3840000000000003|24.39|2|1|0.2142857142857142|2|3|2|16|0|0.808264511684447|0.3178388323452069|2.2168475138098707|-0.3542439322791125|1|0|False|1|1
11085|2,4,6-trichloro-3-methylphenol|Cc1c(Cl)cc(Cl)c(O)c1Cl|11|211.475|3.6608200000000006|20.23|1|1|0.1428571428571428|0|1|1|11|0|0.6942474797165264|0.1625006214253699|2.2560047319016245|-0.0441582443928181|1|0|False|1|1
11095|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one|O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21|21|288.25500000000005|2.215500000000001|107.22|6|4|0.1333333333333333|1|3|2|21|2|0.5992714485146342|0.3855343700076978|2.9936673810067003|1.8843014196516188|1|0|True|1|1
11097|4-[3-(4-hydroxyphenyl)but-2-en-2-yl]phenol|CC(=C(C)c1ccc(O)cc1)c1ccc(O)cc1|18|240.302|4.048400000000003|40.46|2|2|0.125|2|2|2|18|0|0.7773581643930806|0.3796295844724255|1.9643582474605736|0.2613147328072833|1|0|False|1|1
11102|hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium;bromide|CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1|37|511.8190000000002|8.049500000000009|38.25|4|0|0.6875|22|2|2|37|0|0.1183570504805622|0.4476603842982329|2.7137029115499622|-0.3041077603903486|0|0|False|1|1
11105|8-N,8-N,3-trimethylphenazine-2,8-diamine;hydrochloride|Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N|19|252.321|2.7396200000000004|55.040000000000006|4|1|0.2|1|3|3|19|0|0.5341999753981068|0.5931628831551116|2.2934501046275653|-0.9495021978041368|1|0|False|1|1
11106|8-N,8-N,3-trimethylphenazine-2,8-diamine|Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N|19|252.321|2.7396200000000004|55.040000000000006|4|1|0.2|1|3|3|19|0|0.5341999753981068|0.5931628831551116|2.2934501046275653|-0.9495021978041368|1|0|False|1|1
11108|N,N-bis(2-chloroethyl)aniline|ClCCN(CCCl)c1ccccc1|13|218.12700000000004|2.970600000000001|3.24|1|0|0.4|5|1|1|13|0|0.6864822874040284|0.23679522330144|2.086790269759346|-0.8461599064579228|1|0|False|1|1
11109|6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)CC[N+](C)=C2|15|206.265|1.3211|21.47|2|0|0.4166666666666667|2|2|1|15|0|0.6806002662701355|0.1795718718468933|2.759813338584136|1.5077716720804266|1|0|False|1|1
11110|6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium|COc1cc2c(cc1OC)CC[N+](C)=C2|15|206.265|1.3211|21.47|2|0|0.4166666666666667|2|2|1|15|0|0.6806002662701355|0.1795718718468933|2.759813338584136|1.5077716720804266|1|0|False|1|1
11111|acridine-3,6-diamine;sulfuric acid|Nc1ccc2cc3ccc(N)cc3nc2c1|16|209.252|2.5524000000000004|64.93|3|2|0.0|0|3|3|16|0|0.4414472626928828|0.4876638558983603|2.0591163683249203|-0.4442635809053937|1|0|False|1|1
11127|2-(2,4,6-triiodophenoxy)butanoic acid|CCC(Oc1c(I)cc(I)cc1I)C(=O)O|16|557.8910000000001|3.7424000000000017|46.53|2|1|0.3|4|1|1|16|2|0.5740956820546319|0.371274986137201|3.2064328649490097|-0.2348684290554248|0|0|False|1|1
11134|4-[(4-anilinophenyl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1|25|353.403|5.092300000000003|91.12|5|2|0.0|5|3|3|25|0|0.4933973571670282|0.9003442213967995|2.120797390022796|-0.8432847663103198|0|0|True|1|1
11138|benzene-1,3,5-tricarboxylic acid|O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1|15|210.141|0.7812000000000001|111.9|3|3|0.0|3|1|1|15|0|0.679088944488526|0.3206171029490228|1.6759840140349276|0.0572791166465333|1|0|False|1|1
11145|1-butyl-3-(3,4-dichlorophenyl)-1-methylurea|CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1|17|275.179|4.257200000000004|32.34|1|1|0.4166666666666667|4|1|1|17|0|0.8745091815553022|0.2471829339483861|1.8272662473923944|-2.2004770035221064|1|0|False|1|1
11151|5-(aminooxymethyl)-2-bromophenol|NOCc1ccc(Br)c(O)c1|11|218.05|1.5449999999999997|55.48|3|2|0.1428571428571428|2|1|1|11|0|0.7399934112845271|0.3395205075404982|2.4950526439895366|0.2986805151783089|1|0|False|1|1
11152|1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one|CCCCCC=CC(=O)CCc1ccc(O)c(OC)c1|20|276.376|4.039000000000003|46.53|3|1|0.4705882352941176|9|1|1|20|0|0.5467007292152948|0.3538401864428141|2.193437498688141|1.5436609277401747|1|0|False|1|1
11154|1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidin-2-one|O=C1NCCN1N=Cc1ccc([N+](=O)[O-])o1|16|224.176|0.5468999999999997|100.98|5|1|0.25|3|2|1|16|0|0.459692001760722|0.4345568667192209|3.013046936886794|-1.674746984793|1|0|False|1|1
11155|1-chloro-4-[(4-chlorophenoxy)methoxy]benzene|Clc1ccc(OCOc2ccc(Cl)cc2)cc1|17|269.127|4.408700000000002|18.46|2|0|0.0769230769230769|4|2|2|17|0|0.7652641623825407|0.3073049447896256|1.5633265504433815|-0.4750904430624764|1|0|False|1|1
11223|2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine;hydrochloride|CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1|21|303.833|4.181700000000004|12.47|2|0|0.3333333333333333|6|2|2|21|2|0.7934887989018062|0.3029082623368095|2.559728959930407|-0.7135466196986618|1|0|False|1|1
11224|butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine|CN(C)CCOC(C)(c1ccccc1)c1ccccn1|20|270.37600000000003|2.923300000000001|25.36|3|0|0.3529411764705882|6|2|2|20|2|0.8067475103694609|0.4155370785515199|2.7524148177278|-0.731707667770245|1|0|False|1|1
11257|N-[4-(4-aminophenyl)sulfonylphenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1|20|290.344|2.06|89.26|4|2|0.0714285714285714|3|2|2|20|0|0.8466863071601987|0.6768189148346723|1.7478450261606682|-1.215552752093375|1|0|False|1|1
11258|2-(4-fluorophenyl)-2-methyl-1,3-dithiolane|CC1(c2ccc(F)cc2)SCCS1|13|214.33|3.4784000000000024|0.0|2|0|0.4|1|2|1|13|0|0.7017023633678686|0.2265476605003384|3.00931459408367|-0.5621997227444152|1|0|False|1|1
11259|1-(3-amino-4-methylphenyl)sulfonyl-3-cyclohexylurea|Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1N|21|311.4070000000001|1.89782|101.29|4|3|0.5|3|2|1|21|0|0.7419436585063339|0.4338713480212592|2.116584203986545|-1.2314502961432388|1|0|False|1|1
11277|1-hydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2ccccc2c1O|15|224.237|1.7921|74.60000000000001|3|2|0.0|1|2|2|15|0|0.7240300223513081|0.4700177730564496|1.949768390848945|-0.3185729822662866|1|0|False|1|1
11278|2-hydroxynaphthalene-1-sulfonic acid|O=S(=O)(O)c1c(O)ccc2ccccc12|15|224.237|1.7921|74.60000000000001|3|2|0.0|1|2|2|15|0|0.7240300223513081|0.4700177730564496|1.983009291411797|0.0332463948551799|1|0|False|1|1
11281|(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol|COc1cc2c3c(c1O)-c1c(cccc1OC)CC3N(C)CC2|23|311.3810000000001|3.161500000000001|41.93|4|1|0.3684210526315789|2|4|2|23|2|0.9248746663925724|0.5790067711928183|2.9908085243665656|1.395655945509669|1|0|False|1|1
11282|2,3,3-tris(4-methoxyphenyl)-N,N-dimethylprop-2-en-1-amine;hydrochloride|COc1ccc(C(CN(C)C)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1|30|403.5220000000001|5.233100000000005|30.930000000000003|4|0|0.2307692307692307|8|3|3|30|0|0.4818529367886021|0.6114843846138875|2.02786299701128|-0.2229382537778633|0|0|False|1|1
11283|2,3,3-tris(4-methoxyphenyl)-N,N-dimethylprop-2-en-1-amine|COc1ccc(C(CN(C)C)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1|30|403.5220000000001|5.233100000000005|30.930000000000003|4|0|0.2307692307692307|8|3|3|30|0|0.4818529367886021|0.6114843846138875|2.02786299701128|-0.2229382537778633|0|0|False|1|1
11284|(7-methylbenzo[a]anthracen-12-yl)methanol|Cc1c2ccccc2c(CO)c2c1ccc1ccccc12|21|272.347|4.946920000000004|20.23|1|1|0.1|1|4|4|21|0|0.383888743915602|0.2496263978089939|2.051681199246797|0.3810808875568002|1|0|False|1|1
11285|(12-methylbenzo[a]anthracen-7-yl)methanol|Cc1c2ccccc2c(CO)c2ccc3ccccc3c12|21|272.34700000000004|4.946920000000004|20.23|1|1|0.1|1|4|4|21|0|0.3838887439156021|0.2496263978089939|2.0673523215671|0.4695252921487999|1|0|False|1|1
11286|8-methoxy-1,3,7-trimethylpurine-2,6-dione|COc1nc2c(c(=O)n(C)c(=O)n2C)n1C|16|224.22|-1.0206999999999995|71.05000000000001|7|0|0.4444444444444444|1|2|2|16|0|0.6212668390798332|0.365821139632221|2.506253969853826|-1.0788925908196814|1|0|False|1|1
11288|benzene-1,2,3-tricarboxylic acid|O=C(O)c1cccc(C(=O)O)c1C(=O)O|15|210.141|0.7811999999999999|111.9|3|3|0.0|3|1|1|15|0|0.6790889444885259|0.3206171029490228|1.7785437696914883|0.0118320057213266|1|0|False|1|1
11289|1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene|COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1|27|380.8710000000001|5.867800000000005|27.69|3|0|0.1304347826086956|6|3|3|27|0|0.5005017670153243|0.5217989780063623|1.7992377221140572|-0.0905669523708111|0|0|False|1|1
11290|(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-9-phenyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine|CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12|20|261.36800000000005|3.9212000000000033|3.24|1|0|0.2631578947368421|1|4|2|20|2|0.7517506781837711|0.2810556569592698|2.7751083056849826|0.1391181958547049|1|0|False|1|1
11291|2-methyl-9-phenyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine|CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12|20|261.36800000000005|3.9212000000000033|3.24|1|0|0.2631578947368421|1|4|2|20|2|0.7517506781837711|0.2810556569592698|2.7751083056849826|0.1391181958547049|1|0|False|1|1
11292|4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride|N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1|22|287.366|3.798670000000001|75.89|3|3|0.0|2|3|2|22|0|0.734748547099071|0.4986539512344692|2.6789585220219223|0.0193922736696591|1|0|False|1|1
11293|4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline|N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1|22|287.366|3.798670000000001|75.89|3|3|0.0|2|3|2|22|0|0.734748547099071|0.4986539512344692|2.6789585220219223|0.0193922736696591|1|0|False|1|1
11294|[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride|CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1|25|329.467|4.393600000000004|6.25|1|0|0.1739130434782608|3|3|2|25|0|0.7568884283814145|0.1607795344480276|2.633587314183144|-0.41042021503636|1|0|True|1|1
11295|[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium|CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1|25|329.467|4.393600000000004|6.25|1|0|0.1739130434782608|3|3|2|25|0|0.7568884283814145|0.1607795344480276|2.633587314183144|-0.41042021503636|1|0|True|1|1
11307|3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one|CCOP(=S)(OCC)Oc1ccc2c3c(c(=O)oc2c1)CCCC3|24|368.3910000000002|4.348100000000004|57.900000000000006|6|0|0.4705882352941176|6|3|2|24|0|0.5581391908967348|0.6352291264060743|2.7830194555737275|0.0753782127785791|1|0|False|1|1
11308|2,3,4-trimethoxybenzoic acid|COc1ccc(C(=O)O)c(OC)c1OC|15|212.201|1.4106|64.99000000000001|4|1|0.3|4|1|1|15|0|0.8169397956928361|0.4524760324496967|1.73024581111161|0.1815785593309134|1|0|False|1|1
11309|9-bromophenanthrene|Brc1cc2ccccc2c2ccccc12|15|257.13000000000005|4.755500000000002|0.0|0|0|0.0|0|3|3|15|0|0.5093585551306543|0.2655231484558029|1.6343715803423784|-0.2900619908656932|1|0|False|1|1
11315|4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1|23|328.34900000000005|4.207500000000002|99.32|5|2|0.0|3|3|3|23|0|0.5554519797011201|0.8021546339358754|2.331489832145431|-0.5219631545590914|1|0|True|1|1
11316|1-bromonaphthalen-2-ol|Oc1ccc2ccccc2c1Br|12|223.069|3.307900000000001|20.23|1|1|0.0|0|2|2|12|0|0.7258263717042706|0.2319430197071167|1.7936895252087428|0.0646833431822999|1|0|False|1|1
11323|[benzhydryloxy(phenyl)methyl]benzene|c1ccc(C(OC(c2ccccc2)c2ccccc2)c2ccccc2)cc1|27|350.46100000000007|6.582200000000006|9.23|1|0|0.0769230769230769|6|4|4|27|0|0.3813856505255328|0.2371414015498704|1.472824082717752|-0.0757440409678185|0|0|False|1|1
11325|2-(2-bromoethyl)isoindole-1,3-dione|O=C1c2ccccc2C(=O)N1CCBr|14|254.083|1.6775|37.38|2|0|0.2|2|2|1|14|0|0.594375683397693|0.2162842552517613|1.9332888697158064|-0.8157702162425212|1|0|False|1|1
11331|2-(2,4,6-trichlorophenoxy)acetic acid|O=C(O)COc1c(Cl)cc(Cl)cc1Cl|14|255.484|3.1102000000000007|46.53|2|1|0.125|3|1|1|14|0|0.9025021867286144|0.3003569667628127|1.864515512927067|-0.9193781633518572|1|0|False|1|1
11332|2-(2,6-dichlorophenoxy)acetic acid|O=C(O)COc1c(Cl)cccc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.7833764533055287|-0.9812764766299232|1|0|False|1|1
11336|2,3,4,5-tetrabromo-6-methylphenol|Cc1c(O)c(Br)c(Br)c(Br)c1Br|12|423.724|4.750620000000001|20.23|1|1|0.1428571428571428|0|1|1|12|0|0.4714893522314722|0.1987520184589627|2.880746176792453|0.6803802606666919|1|0|False|1|1
11341|1-bromo-2-nitrobenzene|O=[N+]([O-])c1ccccc1Br|10|202.00699999999995|2.3573000000000004|43.14|2|0|0.0|1|1|1|10|0|0.5176565043579056|0.2001036549192463|1.7872950077011556|-1.5249203087805998|1|0|False|1|1
11342|anthracene-1,2,10-triol|Oc1ccc2c(O)c3ccccc3cc2c1O|17|226.231|3.1098000000000003|60.69|3|3|0.0|0|3|3|17|0|0.4074444347671861|0.4468422395653764|2.0920704279944022|0.7637909465796234|1|0|True|1|1
11347|8-ethoxy-1,3,7-trimethylpurine-2,6-dione|CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C|17|238.247|-0.6306000000000003|71.05000000000001|7|0|0.5|2|2|2|17|0|0.6980538049720113|0.4015961162233742|2.4869281203020943|-1.2418315533877589|1|0|False|1|1
11349|3-hydroxy-2-phenylchromen-4-one|O=c1c(O)c(-c2ccccc2)oc2ccccc12|18|238.242|3.1656000000000013|50.44|3|1|0.0|1|3|3|18|0|0.7079980475353629|0.4946000152130942|1.8061180887138075|0.6409080638204556|1|0|False|1|1
11350|3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid|O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1|20|494.066|4.012300000000002|57.53|2|2|0.1333333333333333|4|2|2|20|2|0.6325740322099198|0.56914992009465|2.75659648868842|0.1845856893121701|1|0|False|1|1
11351|4-tert-butyl-2-phenylphenol|CC(C)(C)c1ccc(O)c(-c2ccccc2)c1|17|226.319|4.356700000000004|20.23|1|1|0.25|1|2|2|17|0|0.7657596204854669|0.2438081098562208|1.6880502152284451|-0.1121938407588176|1|0|False|1|1
11354|4-[(2,5-difluorophenyl)diazenyl]-2,5-difluoro-N,N-dimethylaniline|CN(C)c1cc(F)c(N=Nc2cc(F)ccc2F)cc1F|21|297.255|4.724400000000002|27.96|3|0|0.1428571428571428|3|2|2|21|0|0.5945761262106116|0.4040964599818494|2.8007853208370275|-1.2613477044779478|1|0|True|1|1
11366|2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one|COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O|27|366.41300000000007|4.335000000000004|75.99|5|2|0.2272727272727272|4|3|2|27|0|0.7876586156461018|0.8176427805695528|2.407553289773244|0.1432145969126444|1|0|True|1|1
11367|2,2-dichloro-N-(4-hydroxyphenyl)-N-methylacetamide|CN(C(=O)C(Cl)Cl)c1ccc(O)cc1|14|234.082|2.1587|40.540000000000006|2|1|0.2222222222222222|2|1|1|14|0|0.7962345228795269|0.259822287073453|2.2900302738418272|-0.5313497949904142|1|0|False|1|1
11368|4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol;hydrochloride|CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1|22|301.386|2.871200000000001|61.72|4|3|0.3333333333333333|7|2|2|22|6|0.7357108216476381|0.6737899023118438|3.0048036925738604|-0.1374340109611077|1|0|False|1|1
11371|2-(2-carboxyanilino)benzoic acid|O=C(O)c1ccccc1Nc1ccccc1C(=O)O|19|257.24499999999995|2.826600000000001|86.63000000000001|3|3|0.0|4|2|2|19|0|0.7835588588091078|0.5433511306316529|1.629673326688522|-0.4013711715485685|1|0|False|1|1
11372|2-bromonaphthalene|Brc1ccc2ccccc2c1|11|207.07|3.6023000000000014|0.0|0|0|0.0|0|2|2|11|0|0.6185548726384287|0.2286922013977108|1.371938317066462|-0.7103830265649637|1|0|False|1|1
11380|6-chloro-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(Cl)nc(N(CC)CC)n1|17|257.76899999999995|2.2174|45.150000000000006|5|0|0.7272727272727273|6|1|1|17|0|0.7819990320338959|0.3995285552637151|2.5535632373589507|-0.9842196600919236|1|0|False|1|1
11382|4-[4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]phenol|[C-]#[N+]C(=Cc1ccc(O)cc1)C(=Cc1ccc(O)cc1)[N+]#[C-]|22|288.30600000000004|4.318380000000003|49.18|2|2|0.0|3|2|2|22|0|0.6525069560548528|0.4543228896077626|2.9201183944076003|1.0019214747039955|1|0|False|1|1
11390|naphthalene-2,6-disulfonic acid|O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1|18|288.302|1.3332000000000002|108.74|4|2|0.0|2|2|2|18|0|0.8069062865734278|0.5955437582434905|2.00241927214576|-0.4490124472731944|1|0|False|1|1
11395|dinaphthalen-2-yldiazene|c1ccc2cc(N=Nc3ccc4ccccc4c3)ccc2c1|22|282.34600000000006|6.408400000000004|24.72|2|0|0.0|2|4|4|22|0|0.3794873872865672|0.2829981031734979|1.8993079806080644|-0.4318981152224363|0|0|True|1|1
11401|2-(tert-butylamino)-1-(3-fluorophenyl)ethanol;hydrobromide|CC(C)(C)NCC(O)c1cccc(F)c1|15|211.28|2.2472000000000003|32.26|2|2|0.5|3|1|1|15|2|0.8033431633971991|0.2626638023346269|2.419742728184813|-0.9011860141601932|1|0|False|1|1
11402|2-(tert-butylamino)-1-(3-fluorophenyl)ethanol|CC(C)(C)NCC(O)c1cccc(F)c1|15|211.28|2.2472000000000003|32.26|2|2|0.5|3|1|1|15|2|0.8033431633971991|0.2626638023346269|2.419742728184813|-0.9011860141601932|1|0|False|1|1
11403|2-(butylamino)-1-(3-fluorophenyl)ethanol;hydrobromide|CCCCNCC(O)c1cccc(F)c1|15|211.28|2.2488|32.26|2|2|0.5|6|1|1|15|2|0.7072665712762273|0.2861721861392951|2.292003222690308|-1.0216186898722333|1|0|False|1|1
11404|2-(butylamino)-1-(3-fluorophenyl)ethanol|CCCCNCC(O)c1cccc(F)c1|15|211.28|2.2488|32.26|2|2|0.5|6|1|1|15|2|0.7072665712762273|0.2861721861392951|2.292003222690308|-1.0216186898722333|1|0|False|1|1
11437|2-hydroxy-5-[(3-nitrophenyl)diazenyl]benzoic acid|O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1O|21|287.23100000000005|3.414000000000001|125.39|6|2|0.0|4|2|2|21|0|0.5058794257866011|0.6475661593393618|2.4015595355515327|-0.8144284547746097|1|0|True|1|1
11441|1-bromo-2,4-dinitrobenzene|O=[N+]([O-])c1ccc(Br)c([N+](=O)[O-])c1|13|247.004|2.2655000000000003|86.28|4|0|0.0|2|1|1|13|0|0.5918783213250876|0.3523829904096871|2.0519370350766994|-1.5729770277781538|1|0|False|1|1
11444|2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid|Cn1cncc1CC(NC(=O)CCN)C(=O)O|17|240.26299999999995|-1.119199999999998|110.24|5|3|0.5|6|1|1|17|2|0.5831186316603704|0.4180531373346204|2.8912071109538946|-0.1286038872325059|1|0|False|1|1
11445|bis(2-methylphenyl)diazene|Cc1ccccc1N=Nc1ccccc1C|16|210.28000000000003|4.718840000000004|24.72|2|0|0.1428571428571428|2|2|2|16|0|0.6406539648047526|0.2704964135589918|2.0001498131409754|-0.6447503978435563|1|0|True|1|1
11456|3-bromobenzoic acid|O=C(O)c1cccc(Br)c1|10|201.019|2.1473000000000004|37.3|1|1|0.0|1|1|1|10|0|0.7550960038549661|0.1910224994437152|1.4518591102652572|-0.6937836916840899|1|0|False|1|1
11457|1-bromo-3-nitrobenzene|O=[N+]([O-])c1cccc(Br)c1|10|202.007|2.3573000000000004|43.14|2|0|0.0|1|1|1|10|0|0.5176565043579056|0.2001036549192463|1.7634591102652577|-1.8476910674705|1|0|False|1|1
11464|4-bromobenzoic acid|O=C(O)c1ccc(Br)cc1|10|201.019|2.1473000000000004|37.3|1|1|0.0|1|1|1|10|0|0.7550960038549661|0.1910224994437152|1.335300135906282|-0.4499989613055999|1|0|False|1|1
11465|4-bromo-N,N-dimethylaniline|CN(C)c1ccc(Br)cc1|10|200.079|2.5151000000000003|3.24|1|0|0.25|1|1|1|10|0|0.6726900019374671|0.1848197983580315|1.5695001359062832|-1.2874756131825895|1|0|False|1|1
11466|1-bromo-4-nitrobenzene|O=[N+]([O-])c1ccc(Br)cc1|10|202.007|2.3573000000000004|43.14|2|0|0.0|1|1|1|10|0|0.5176565043579057|0.2001036549192463|1.5666283410344874|-1.5843306235376995|1|0|False|1|1
11471|4-[(4-carboxyphenyl)diazenyl]benzoic acid|O=C(O)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1|20|270.244|3.498400000000001|99.32|4|2|0.0|4|2|2|20|0|0.8301573015188457|0.6962791911796606|1.9564083498264304|-0.32642961287905|1|0|True|1|1
11484|2-(3,5-dichlorophenoxy)acetic acid|O=C(O)COc1cc(Cl)cc(Cl)c1|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.8157645851736604|-1.0129535636811535|1|0|False|1|1
11490|3-[(4-anilinophenyl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1|25|353.403|5.092300000000003|91.12|5|2|0.0|5|3|3|25|0|0.4933973571670282|0.9003442213967995|2.182439697715104|-1.0116814539132|0|0|True|1|1
11491|bis(3-methylphenyl)diazene|Cc1cccc(N=Nc2cccc(C)c2)c1|16|210.28000000000003|4.718840000000004|24.72|2|0|0.1428571428571428|2|2|2|16|0|0.6406539648047526|0.2704964135589918|2.06454044859248|-0.8132110067636811|1|0|True|1|1
11495|2-(3,4-dichlorophenoxy)acetic acid|O=C(O)COc1ccc(Cl)c(Cl)c1|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.618694255503332|-1.247691599534692|1|0|False|1|1
11689|4',5'-dibromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br|27|490.1030000000001|5.190800000000002|75.99000000000001|5|2|0.05|0|5|3|27|0|0.4247630677279889|0.7480148624168355|3.433685915348474|0.5769710702752112|0|1|False|1|1
11692|[bromo(diphenyl)methyl]benzene|BrC(c1ccccc1)(c1ccccc1)c1ccccc1|20|323.23300000000006|5.373400000000004|0.0|0|0|0.0526315789473684|3|3|3|20|0|0.4487011589888726|0.3445270639077267|1.685888161452107|-0.2298034282152249|0|0|False|1|1
11705|1-[ethoxy(ethylsulfanyl)phosphoryl]oxy-4-nitrobenzene|CCOP(=O)(Oc1ccc([N+](=O)[O-])cc1)SCC|18|291.26500000000004|3.8713000000000015|78.67|6|0|0.4|7|1|1|18|2|0.4307939988819588|0.4284616134491086|3.051108449815512|-0.6946897333833777|1|0|False|1|1
11741|3-(3-aminophenyl)sulfonylaniline|Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1|17|248.307|1.6838000000000002|86.18|4|2|0.0|2|2|2|17|0|0.7916266736810947|0.5971784183128359|1.9720966964068405|-0.8973578477511|1|0|False|1|1
11742|4-(2-phenylpropan-2-yl)phenol|CC(C)(c1ccccc1)c1ccc(O)cc1|16|212.292|3.7181000000000015|20.23|1|1|0.2|2|2|2|16|0|0.8040228291516069|0.2576561810022169|1.6800069368867927|-0.0834570393851812|1|0|False|1|1
11762|1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol|Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12|22|286.33|5.071200000000003|40.46|2|2|0.0|1|4|4|22|0|0.5125254920985352|0.3623114760748581|1.77901662505392|0.3397004107507545|0|0|False|1|1
11763|1-methyl-2,3,4-trinitrobenzene|Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]|16|227.132|1.71962|129.42000000000002|6|0|0.1428571428571428|3|1|1|16|0|0.5701986965935285|0.3277834428694146|2.456157105742328|-0.8994240247284875|1|0|False|1|1
11764|1,8-dinitronaphthalene|O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12|16|218.168|2.656200000000001|86.28|4|0|0.0|2|2|2|16|0|0.5722102808006498|0.4854873016237757|2.020683440383298|-0.6512735459875936|1|0|False|1|1
11765|5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;chloride|CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21|24|314.41200000000003|4.131800000000002|55.92|2|2|0.0952380952380952|2|4|4|24|0|0.3319037898661971|0.4340935442818549|2.485018088270955|0.2714126882606084|1|0|True|1|1
11766|9-phenylanthracene|c1ccc(-c2c3ccccc3cc3ccccc23)cc1|20|254.332|5.660000000000004|0.0|0|0|0.0|1|4|4|20|0|0.3843715491889722|0.2446495510004335|1.496765822353904|-0.0688890361419199|0|0|False|1|1
11767|9-nitroanthracene|O=[N+]([O-])c1c2ccccc2cc2ccccc12|17|223.231|3.901200000000002|43.14|2|0|0.0|1|3|3|17|0|0.3564423543710064|0.3211857921808319|1.8891887168484047|-0.4794636154768999|1|0|False|1|1
11768|1,2,3-trihydroxyanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2O|19|256.213|1.5788000000000006|94.83|5|3|0.0|0|3|2|19|0|0.5306472100963359|0.4978624280808179|2.191905748258245|1.262789752186158|1|0|True|1|1
11770|2,3,4,5,6-pentafluorobenzoic acid|O=C(O)c1c(F)c(F)c(F)c(F)c1F|14|212.073|2.0803000000000003|37.3|1|1|0.0|1|1|1|14|0|0.4392262839482607|0.1931329739944361|2.320136409867961|-0.3215336330172928|1|0|False|1|1
11771|1,3,5-trimethyl-2,4,6-trinitrobenzene|Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-]|18|255.18599999999995|2.3364600000000006|129.42000000000002|6|0|0.3333333333333333|3|1|1|18|0|0.6012957392461804|0.3409357447698354|2.5763669756435945|-0.4173504512387555|1|0|False|1|1
11772|3-methyl-2,4,6-trinitrophenol|Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]|17|243.131|1.42522|149.65|7|1|0.1428571428571428|3|1|1|17|0|0.6221231692604516|0.332156340459335|2.584806474506032|-0.6194032483558118|1|0|False|1|1
11775|N,N-diphenylaniline|c1ccc(N(c2ccccc2)c2ccccc2)cc1|19|245.325|5.156400000000003|3.24|1|0|0.0|3|3|3|19|0|0.615974434012742|0.3524959734385741|1.176146804562114|-0.4436472135669526|0|0|False|1|1
11776|triphenylphosphane|c1ccc(P(c2ccccc2)c2ccccc2)cc1|19|262.29200000000003|3.4448000000000016|0.0|0|0|0.0|3|3|3|19|0|0.6342115735160806|0.3223854153103656|1.6536350636714268|-0.0085191589664263|1|0|False|1|1
11778|1,1,2-triphenylguanidine|NC(=Nc1ccccc1)N(c1ccccc1)c1ccccc1|22|287.366|4.4711000000000025|41.62|1|1|0.0|3|3|3|22|0|0.5701001858833527|0.3937501338085946|2.034500871979656|-0.7368237208034362|1|0|False|1|1
11780|2-(4-bromophenyl)-1,5-dimethylpyrazol-3-one|Cc1cc(=O)n(-c2ccc(Br)cc2)n1C|15|267.12600000000003|2.2469200000000003|26.93|3|0|0.1818181818181818|1|2|2|15|0|0.7780621410667768|0.3295000062354062|2.3158471900984754|-1.2191205987661198|1|0|False|1|1
11789|1-naphthalen-1-ylnaphthalene|c1ccc2c(-c3cccc4ccccc34)cccc2c1|20|254.332|5.660000000000004|0.0|0|0|0.0|1|4|4|20|0|0.4108902584094402|0.2446495510004335|1.307508206770974|-0.1857092441469199|0|0|False|1|1
11790|2-phenylbenzo[h]chromen-4-one|O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12|21|272.303|4.613200000000003|30.21|2|0|0.0|1|4|4|21|0|0.4734424195463251|0.2745672044913645|1.867507144005371|0.370508526001638|1|0|False|1|1
11791|1,2,3,4,5,6-hexaethylbenzene|CCc1c(CC)c(CC)c(CC)c(CC)c1CC|18|246.438|5.061000000000005|0.0|0|0|0.6666666666666666|6|1|1|18|0|0.6578133368172329|0.2230043298895881|1.976990660919073|-0.0451353829620944|0|0|False|1|1
11792|trimethyl-[4-[4-[4-(trimethylazaniumyl)phenyl]hexan-3-yl]phenyl]azanium;diiodide|CCC(c1ccc([N+](C)(C)C)cc1)C(CC)c1ccc([N+](C)(C)C)cc1|26|354.5820000000001|5.767400000000007|0.0|0|0|0.5|7|2|2|26|4|0.5539315804993923|0.3511802456127017|3.597147618869152|0.1006699723424269|0|0|True|1|1
11793|trimethyl-[4-[4-[4-(trimethylazaniumyl)phenyl]hexan-3-yl]phenyl]azanium|CCC(c1ccc([N+](C)(C)C)cc1)C(CC)c1ccc([N+](C)(C)C)cc1|26|354.5820000000001|5.767400000000007|0.0|0|0|0.5|7|2|2|26|4|0.5539315804993923|0.3511802456127017|3.597147618869152|0.1006699723424269|0|0|True|1|1
11794|1,2,3,4,5-pentaethylbenzene|CCc1cc(CC)c(CC)c(CC)c1CC|16|218.384|4.498600000000004|0.0|0|0|0.625|5|1|1|16|0|0.6824171459365279|0.2147046015260443|2.3405234168863647|0.1341611281204187|1|0|False|1|1
11795|1-phenylnaphthalene|c1ccc(-c2cccc3ccccc23)cc1|16|204.272|4.506800000000003|0.0|0|0|0.0|1|3|3|16|0|0.546879426801855|0.2623052729129866|1.2644657830406398|-0.3127801395371499|1|0|False|1|1
11796|2-hydroxyanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2cc(O)ccc21|17|224.215|2.1676|54.370000000000005|3|1|0.0|0|3|2|17|0|0.6362663133133345|0.4282264567191555|1.8157213895328643|0.6303910558998238|1|0|True|1|1
11798|2,7-diaminoanthracene-9,10-dione|Nc1ccc2c(c1)C(=O)c1cc(N)ccc1C2=O|18|238.246|1.6264|86.18|4|2|0.0|0|3|2|18|0|0.5826021477539957|0.5269739224196163|2.0952425029149904|0.2019436735392388|1|0|True|1|1
11800|9,10-dichloroanthracene|Clc1c2ccccc2c(Cl)c2ccccc12|16|247.124|5.299800000000001|0.0|0|0|0.0|0|3|3|16|0|0.4726314519566971|0.2625657422086065|1.6352347997713466|-0.3141238252374312|0|0|False|1|1
11802|2,4-dinitronaphthalen-1-ol|O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O|17|234.167|2.3618|106.51|5|1|0.0|2|2|2|17|0|0.6334699307991836|0.5876797439928787|2.156624106924168|-0.5345766449228118|1|0|False|1|1
11803|1,5-dinitronaphthalene|O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12|16|218.168|2.656200000000001|86.28|4|0|0.0|2|2|2|16|0|0.5722102808006498|0.4854873016237757|1.943453370453227|-0.845461577136925|1|0|False|1|1
11805|1,3,5-tribenzyl-1,3,5-triazinane-2,4,6-trione|O=c1n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1|30|399.4500000000001|2.3166|66.0|6|0|0.125|6|4|4|30|0|0.4998162304332929|0.6397186358730469|1.6209176851217926|-0.4295288854155999|1|0|False|1|1
11806|2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethyl-7H-purine-2,6-dione|Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O|14|259.063|-0.2772000000000001|72.68|5|1|0.2857142857142857|0|2|2|14|0|0.6613083512148443|0.5302946572676591|2.7209300659416176|-0.8779626706175928|1|0|False|1|1
11808|8-bromo-1,3-dimethyl-7H-purine-2,6-dione|Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O|14|259.063|-0.2772000000000001|72.68|5|1|0.2857142857142857|0|2|2|14|0|0.6613083512148443|0.5302946572676591|2.7209300659416176|-0.8779626706175928|1|0|False|1|1
11809|8-bromo-1,3-dimethyl-7H-purine-2,6-dione;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine|COc1ccc(CN(CCN(C)C)c2ccccn2)cc1|21|285.391|2.658400000000001|28.6|4|0|0.3529411764705882|7|2|2|21|0|0.7817668594270732|0.5020317714992703|2.000750543509092|-1.1594709877377094|1|0|False|1|1
11810|1,2,3,4,5-pentachloro-6-ethylbenzene|CCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|13|278.393|5.516000000000001|0.0|0|0|0.25|1|1|1|13|0|0.4687221301695693|0.182124403007244|2.5746425472116226|-0.1984596605606923|0|0|False|1|1
11811|(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid|Nc1c(O)cccc1C(=O)CC(N)C(=O)O|16|224.21599999999995|-0.0409000000000001|126.64|5|4|0.2|4|1|1|16|2|0.3226304158926938|0.3036809332248453|2.814299897916044|0.9369259161064564|0|0|False|1|1
11814|2-chloro-1,3-dinitrobenzene|O=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl|13|202.553|2.1564|86.28|4|0|0.0|2|1|1|13|0|0.5431080805091585|0.3362068225783896|2.1436555871128977|-1.052676068464769|1|0|False|1|1
11817|2-methoxy-1,3,5-trinitrobenzene|COc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|17|243.131|1.4197999999999995|138.65|7|0|0.1428571428571428|4|1|1|17|0|0.5747366517892077|0.3029438136042157|2.2965665818405565|-0.6583925409363999|1|0|False|1|1
11818|1,3-dinitronaphthalene|O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1|16|218.168|2.6562|86.28|4|0|0.0|2|2|2|16|0|0.5722102808006498|0.4854873016237757|1.994271901921758|-1.0515521637408936|1|0|False|1|1
11821|1-[[4-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methoxy]phenoxy]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;diiodide|COc1cc2c(cc1OC)C(COc1ccc(OCC3c4cc(OC)c(OC)cc4CC[N+]3(C)C)cc1)[N+](C)(C)CC2|42|578.7500000000001|5.226200000000006|55.38000000000001|6|0|0.4705882352941176|10|5|3|42|4|0.3075091184603268|0.5439970363095422|3.876412926815018|0.4254629856294619|0|1|False|1|1
11822|1-[[4-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methoxy]phenoxy]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium|COc1cc2c(cc1OC)C(COc1ccc(OCC3c4cc(OC)c(OC)cc4CC[N+]3(C)C)cc1)[N+](C)(C)CC2|42|578.7500000000001|5.226200000000006|55.38000000000001|6|0|0.4705882352941176|10|5|3|42|4|0.3075091184603268|0.5439970363095422|3.876412926815018|0.4254629856294619|0|1|False|1|1
11824|4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile|N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12|21|291.26700000000005|-1.5033200000000002|150.44000000000003|9|4|0.4166666666666667|2|3|2|21|8|0.5214604034185154|0.2362686956913209|3.795942671528726|0.5753766781761142|1|0|False|1|1
11825|1-nitro-2-(4-nitrophenyl)benzene|O=[N+]([O-])c1ccc(-c2ccccc2[N+](=O)[O-])cc1|18|244.206|3.1700000000000017|86.28|4|0|0.0|3|2|2|18|0|0.6124206955055239|0.5411851291353947|1.7613978875303768|-1.0176754950165|1|0|False|1|1
11826|3,3-diphenylprop-2-enoic acid|O=C(O)C=C(c1ccccc1)c1ccccc1|17|224.259|3.2029000000000014|37.3|1|1|0.0|3|2|2|17|0|0.8127118722384422|0.3240220560599803|1.6781676807416552|0.176961060253647|1|0|False|1|1
11827|4-chloro-2-phenylphenol|Oc1ccc(Cl)cc1-c1ccccc1|14|204.65600000000003|3.712600000000002|20.23|1|1|0.0|1|2|2|14|0|0.7509633308761205|0.2380237769118756|1.4687378933844446|-0.2182081843264357|1|0|False|1|1
11831|2-nitro-9H-fluorene|O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2|16|211.22|3.1660000000000013|43.14|2|0|0.0769230769230769|1|3|2|16|0|0.4580063651015218|0.2876391527144218|1.8892270706660577|-0.958543349926306|1|0|False|1|1
11832|N,N-dimethyl-4-(naphthalen-1-yldiazenyl)aniline|CN(C)c1ccc(N=Nc2cccc3ccccc23)cc1|21|275.355|5.321200000000004|27.96|3|0|0.1111111111111111|3|3|3|21|0|0.5942824331557091|0.4336314142739045|2.1000610227020307|-1.1043815915076285|0|0|True|1|1
11834|7-[3-(dimethylamino)-2-methylpropoxy]-2-phenylchromen-4-one|CC(COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)CN(C)C|25|337.4190000000001|4.036500000000003|42.68|4|0|0.2857142857142857|6|3|3|25|2|0.6808062086472738|0.6502638069388301|2.660160807637713|-0.1084073596341747|1|0|False|1|1
11835|N-[3-(dimethylamino)propyl]-2-(4-oxo-2-phenylchromen-7-yl)oxyacetamide|CN(C)CCCNC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1|28|380.4440000000001|2.9067000000000016|71.78|5|1|0.2727272727272727|8|3|3|28|0|0.6086085176827912|0.8879267860976244|2.1317552369703563|-0.6143292754036392|1|0|False|1|1
11839|1,3,5-tribromo-2-methoxybenzene|COc1c(Br)cc(Br)cc1Br|11|344.828|3.982700000000001|9.23|1|0|0.1428571428571428|1|1|1|11|0|0.7483941719328545|0.1361449710076986|2.060014129400677|0.0896357467262818|1|0|False|1|1
11849|1,3,5-trimethyl-2,4-dinitrobenzene|Cc1cc(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-]|15|210.189|2.4282600000000008|86.28|4|0|0.3333333333333333|2|1|1|15|0|0.5535921813003248|0.3401314967471557|2.520652956860596|-0.6178316342859865|1|0|False|1|1
11852|2,3,4,5,6-pentabromophenol|Oc1c(Br)c(Br)c(Br)c(Br)c1Br|12|488.593|5.204700000000001|20.23|1|1|0.0|0|1|1|12|0|0.3930242939303264|0.2028510039199552|2.7638650990120226|0.6542917927529251|0|0|False|1|1
11854|1,2,3,4,5-pentabromobenzene|Brc1cc(Br)c(Br)c(Br)c1Br|11|472.5940000000001|5.4991|0.0|0|0|0.0|0|1|1|11|0|0.3456241543843327|0.2024209085325269|2.7945558308027234|0.4778451560301727|0|0|False|1|1
11855|1,2,3,4,5-pentachlorobenzene|Clc1cc(Cl)c(Cl)c(Cl)c1Cl|11|250.339|4.9536|0.0|0|0|0.0|0|1|1|11|0|0.4510272795995529|0.1695166397784779|2.173768468165361|-0.5902026622257637|1|0|False|1|1
11861|2,4-dibromo-6-methylphenol|Cc1cc(Br)cc(Br)c1O|10|265.932|3.2256200000000006|20.23|1|1|0.1428571428571428|0|1|1|10|0|0.7638084752998343|0.1716606508694583|2.165571141823444|-0.0357309873495899|1|0|False|1|1
11862|2,4,6-triiodophenol|Oc1c(I)cc(I)cc1I|10|471.801|3.2060000000000004|20.23|1|1|0.0|0|1|1|10|0|0.5763182183479894|0.2017482205962956|2.8427332720009577|-0.3216842643816099|1|0|False|1|1
11870|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
11871|2,4-dichloro-6-nitrophenol|O=[N+]([O-])c1cc(Cl)cc(Cl)c1O|12|208.0|2.6072|63.370000000000005|3|1|0.0|1|1|1|12|0|0.5692535296523862|0.3217929915704342|2.129825928653496|-1.4024116248955083|1|0|False|1|1
11873|2-hydroxy-3,5-dinitrobenzoic acid|O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O|16|228.116|0.9067999999999998|143.81|6|2|0.0|3|1|1|16|0|0.5770031725139315|0.3748338762074233|2.2176858111832285|-0.7940038236349876|1|0|False|1|1
11878|1-methyl-2,4,5-trinitrobenzene|Cc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]|16|227.132|1.71962|129.42000000000002|6|0|0.1428571428571428|3|1|1|16|0|0.5701986965935285|0.3277834428694146|2.3267158299449555|-0.9351629269927376|1|0|False|1|1
11879|2,5-dinitrobenzoic acid|O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]|15|212.117|1.2011999999999998|123.58|5|1|0.0|3|1|1|15|0|0.5923677440348533|0.4136804474382037|1.9603792726500693|-1.3347583551996536|1|0|False|1|1
11880|2,4-dinitrobenzoic acid|O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|15|212.117|1.2011999999999998|123.58|5|1|0.0|3|1|1|15|0|0.5923677440348533|0.4136804474382037|1.9633331188039165|-1.1222261398068532|1|0|False|1|1
11887|1-ethoxy-2,4-dinitrobenzene|CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|15|212.161|1.9017|95.51|5|0|0.25|4|1|1|15|0|0.5604864418162977|0.3941029463330543|1.8635946572654567|-1.5835995220674337|1|0|False|1|1
11891|2,5-dibromobenzoic acid|O=C(O)c1cc(Br)ccc1Br|11|279.915|2.9098000000000006|37.3|1|1|0.0|1|1|1|11|0|0.8582869903865809|0.2091454966519846|1.799009354864868|-0.8196182207145273|1|0|False|1|1
11896|2,4-dibromobenzoic acid|O=C(O)c1ccc(Br)cc1Br|11|279.915|2.9098000000000006|37.3|1|1|0.0|1|1|1|11|0|0.8582869903865809|0.2091454966519846|1.863876198366196|-0.3817642047024362|1|0|False|1|1
11912|7-[3-(dimethylamino)propoxy]-2-phenylchromen-4-one|CN(C)CCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1|24|323.39200000000005|3.7905000000000015|42.68|4|0|0.25|6|3|3|24|0|0.647362060021796|0.6407878792093619|2.0224582220502185|-0.1572741921846207|1|0|False|1|1
11917|1,3-dimethyl-1,3-diphenylurea|CN(C(=O)N(C)c1ccccc1)c1ccccc1|18|240.306|3.3792000000000018|23.550000000000004|1|0|0.1333333333333333|2|2|2|18|0|0.7889933247742136|0.229579078290083|1.8652642947701936|-0.6842159112401556|1|0|False|1|1
11924|2-benzylbenzoic acid|O=C(O)c1ccccc1Cc1ccccc1|16|212.248|2.975600000000001|37.3|1|1|0.0714285714285714|3|2|2|16|0|0.8487726130244937|0.3195510330019193|1.4172598465857895|-0.188567006111075|1|0|False|1|1
11930|1,3,5-triphenylbenzene|c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1|24|306.408|6.687600000000005|0.0|0|0|0.0|3|4|4|24|0|0.3954327589937385|0.2980770648720734|1.061717448217749|-0.2069672432333792|0|0|False|1|1
11932|[4-(4-azaniumyl-3-methylphenyl)-2-methylphenyl]azanium;dichloride|Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1[NH3+]|16|214.312|1.7172399999999997|55.28|0|2|0.1428571428571428|1|2|2|16|0|0.7260322957906171|0.2735723065612361|3.605633790033647|-0.1886468037104312|0|0|False|1|1
11933|4-(4-amino-3-chlorophenyl)-2-chloroaniline;dihydrochloride|Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl|16|253.132|3.8248000000000015|52.04|2|2|0.0|1|2|2|16|0|0.7586739279140474|0.3815186465868674|1.960748475348332|-0.484101398363925|1|0|False|1|1
11934|2-phenylnaphthalene|c1ccc(-c2ccc3ccccc3c2)cc1|16|204.272|4.506800000000003|0.0|0|0|0.0|1|3|3|16|0|0.546879426801855|0.2623052729129866|1.2723032830406409|-0.3096888087279749|1|0|False|1|1
11939|2,6-dimethylanthracene|Cc1ccc2cc3cc(C)ccc3cc2c1|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.6840064222530913|-0.2033572129350249|1|0|False|1|1
11942|N-[4-(4-acetamidophenyl)phenyl]acetamide|CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2)cc1|20|268.316|3.2704000000000013|58.2|2|2|0.125|3|2|2|20|0|0.8971651230927978|0.4603155501150563|1.4483286794967611|-0.6834872086016899|1|0|False|1|1
11947|bis(2-methoxyphenyl)diazene|COc1ccccc1N=Nc1ccccc1OC|18|242.278|4.119200000000003|43.18000000000001|4|0|0.1428571428571428|4|2|2|18|0|0.7567134072852565|0.519142766355702|2.0231911656368844|-0.4488488675379777|1|0|True|1|1
11948|2-benzylnaphthalene|c1ccc(Cc2ccc3ccccc3c2)cc1|17|218.299|4.430600000000003|0.0|0|0|0.0588235294117647|2|3|3|17|0|0.5965616871991094|0.2856344201341416|1.38034350491748|-0.1711649971207412|1|0|False|1|1
11949|N,N-dimethyl-4-(naphthalen-2-yldiazenyl)aniline|CN(C)c1ccc(N=Nc2ccc3ccccc3c2)cc1|21|275.355|5.321200000000004|27.96|3|0|0.1111111111111111|3|3|3|21|0|0.5942824331557091|0.4336314142739045|2.11815181715348|-0.8892782043913522|0|0|True|1|1
11960|(4-chlorophenyl)-(4-chlorophenyl)imino-oxidoazanium|[O-][N+](=Nc1ccc(Cl)cc1)c1ccc(Cl)cc1|17|267.115|4.919100000000002|38.43|2|0|0.0|2|2|2|17|0|0.4320496225935226|0.319128208918602|2.2481454279944035|-0.943477447069006|1|0|True|1|1
11963|2-(4-aminobenzoyl)oxyethyl-pentylazanium;chloride|CCCCC[NH2+]CCOC(=O)c1ccc(N)cc1|18|251.35|1.1792000000000002|68.92999999999999|3|2|0.5|8|1|1|18|0|0.4139457645649511|0.4107922770339584|3.0357556974851283|-0.1295232933542111|1|0|False|1|1
11973|3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid|N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1|25|470.165|3.627640000000001|118.2|4|4|0.1764705882352941|8|2|2|25|0|0.267865491186543|0.5473951352644967|2.335181670959251|-0.2754951491178959|0|0|False|1|1
11974|3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide|N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1|25|470.165|3.627640000000001|118.2|4|4|0.1764705882352941|8|2|2|25|0|0.267865491186543|0.5473951352644967|2.335181670959251|-0.2754951491178959|0|0|False|1|1
12028|2-(diethylamino)-N-(2,4,6-trimethylphenyl)acetamide|CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C|18|248.37|2.8921600000000014|32.34|2|1|0.5333333333333333|5|1|1|18|0|0.8686826686845108|0.2934155028846886|1.9261529259919143|-1.614697457713711|1|0|False|1|1
12054|4-phosphonobenzoic acid|O=C(O)c1ccc(P(=O)(O)O)cc1|13|202.102|0.1877999999999999|94.83|2|3|0.0|2|1|1|13|0|0.5946668045812593|0.245297362172765|2.209864636886655|0.0493386246781538|1|0|False|1|1
12060|3-iodobenzoic acid|O=C(O)c1cccc(I)c1|10|248.019|1.9894|37.3|1|1|0.0|1|1|1|10|0|0.771363830095823|0.2002675028886505|1.7153360333421812|-1.09711521854149|1|0|False|1|1
12063|3,5-dibromobenzoic acid|O=C(O)c1cc(Br)cc(Br)c1|11|279.915|2.9098000000000006|37.3|1|1|0.0|1|1|1|11|0|0.8582869903865809|0.2091454966519846|1.928213068392722|-0.1643882032808181|1|0|False|1|1
12065|4-hydroxy-3,5-diiodobenzoic acid|O=C(O)c1cc(I)c(O)c(I)c1|12|389.914|2.2996|57.53|2|2|0.0|1|1|1|12|0|0.7244804436177944|0.3128021055530364|2.440949005576572|0.0807300680061666|1|0|False|1|1
12066|2,6-dichloro-4-nitrophenol|O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1|12|208.0|2.6072|63.370000000000005|3|1|0.0|1|1|1|12|0|0.5692535296523862|0.3217929915704342|2.0918785341125528|-0.9796516242010914|1|0|False|1|1
12069|5-nitrobenzene-1,3-dicarboxylic acid|O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1|15|211.129|0.9912|117.74|4|2|0.0|3|1|1|15|0|0.5680355095516045|0.4079133916236748|1.880469213478472|-0.7162497959931334|1|0|False|1|1
12085|4-iodobenzoic acid|O=C(O)c1ccc(I)cc1|10|248.019|1.9894|37.3|1|1|0.0|1|1|1|10|0|0.771363830095823|0.2002675028886505|1.6092129564191031|-0.946600428283|1|0|False|1|1
12110|1-nitro-4-phenoxybenzene|O=[N+]([O-])c1ccc(Oc2ccccc2)cc1|16|215.20800000000003|3.387100000000001|52.370000000000005|3|0|0.0|3|2|2|16|0|0.5820708779863214|0.4315934202757221|1.442748809796493|-1.0686728170537498|1|0|False|1|1
12111|4-[(4-hydroxyphenyl)methyl]phenol|Oc1ccc(Cc2ccc(O)cc2)cc1|15|200.237|2.688600000000001|40.46|2|2|0.0769230769230769|2|2|2|15|0|0.7820224254390317|0.3615799827651679|1.518749860726189|0.2929450187117267|1|0|False|1|1
12113|N,N'-bis(4-ethoxyphenyl)ethanimidamide;hydrochloride|CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1|22|298.386|4.646000000000004|42.85|3|1|0.2777777777777778|6|2|2|22|0|0.6234727931559221|0.5845502353802049|2.036268412131811|-0.8574510201600862|1|0|False|1|1
12116|benzylsulfinylmethylbenzene|O=S(Cc1ccccc1)Cc1ccccc1|16|230.332|3.1355000000000013|17.07|1|0|0.1428571428571428|4|2|2|16|0|0.7883247944206794|0.2410085899819187|1.814810013809872|-0.508514353571875|1|0|False|1|1
12117|N,N'-diphenylethanimidamide|CC(=Nc1ccccc1)Nc1ccccc1|16|210.28|3.848600000000002|24.39|1|1|0.0714285714285714|2|2|2|16|0|0.5905875340621305|0.2679611486600258|1.87788955554473|-0.7668338605208688|1|0|False|1|1
12123|N-(3-bromophenyl)acetamide|CC(=O)Nc1cccc(Br)c1|11|214.06199999999995|2.4075000000000006|29.1|1|1|0.125|1|1|1|11|0|0.7634923555638264|0.1826751644801619|1.4801664901433842|-1.705346117180618|1|0|False|1|1
12132|2-benzyl-1H-benzimidazole|c1ccc(Cc2nc3ccccc3[nH]2)cc1|16|208.26400000000004|3.1537000000000006|28.68|1|1|0.0714285714285714|2|3|3|16|0|0.688174012457725|0.304097563535613|1.6236263599637155|-1.1090047841330186|1|0|False|1|1
12137|N-methyl-4-phenyldiazenylaniline|CNc1ccc(N=Nc2ccccc2)cc1|16|211.2680000000001|4.143700000000002|36.75|3|1|0.0769230769230769|3|2|2|16|0|0.7607471305015102|0.469669014102845|2.023951748670754|-0.7019049333641812|1|0|True|1|1
12138|4-[2-(4-aminophenyl)ethyl]aniline|Nc1ccc(CCc2ccc(N)cc2)cc1|16|212.296|2.6362000000000005|52.04|2|2|0.1428571428571428|3|2|2|16|0|0.7683462943337546|0.4211108012624081|1.550492293832356|-0.0049498669512625|1|0|True|1|1
12140|1,3-diphenoxypropan-2-ol|OC(COc1ccccc1)COc1ccccc1|18|244.29|2.505300000000001|38.69|3|1|0.2|6|2|2|18|0|0.8481652052881663|0.5314416539190582|1.5305260210572271|-0.1935464175323927|1|0|False|1|1
12147|N-(4-iodophenyl)acetamide|CC(=O)Nc1ccc(I)cc1|11|261.06199999999995|2.2496|29.1|1|1|0.125|1|1|1|11|0|0.7716250190796762|0.191798443950853|1.6131172593741532|-1.9280023220388005|1|0|False|1|1
12424|tritylbenzene|c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1|25|320.435|6.0693000000000055|0.0|0|0|0.04|4|4|4|25|0|0.4003376077489216|0.320458802396598|1.2536547303518883|-0.1926290774885239|0|0|False|1|1
12427|[2-benzoyloxy-2-[(dimethylamino)methyl]butyl]-dimethylazanium;chloride|CCC(CN(C)C)(C[NH+](C)C)OC(=O)c1ccccc1|20|279.404|0.6983000000000013|33.980000000000004|3|1|0.5625|7|1|1|20|2|0.746110271884112|0.3652855983949699|3.682234250926181|-0.4085226601928649|1|0|False|1|1
12438|2-sulfobenzoic acid|O=C(O)c1ccccc1S(=O)(=O)O|13|202.18699999999995|0.6315000000000001|91.67|3|2|0.0|2|1|1|13|0|0.686072281400036|0.337124188522142|1.7565130531762474|-0.529110052898523|1|0|False|1|1
12441|(12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol|COc1ccc2c(c1O)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3|24|325.36400000000015|2.881600000000001|51.16000000000001|5|1|0.3684210526315789|1|5|2|24|2|0.8736024618305053|0.5952647941452521|3.259543232768909|1.7386341750070164|1|0|False|1|1
12442|3,4,5,6-tetrachlorophthalic acid|O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O|16|303.9120000000001|3.6966|74.6|2|2|0.0|2|1|1|16|0|0.6451148226121404|0.3229907352883328|2.318063345330012|0.0355182283621625|1|0|False|1|1
12444|1-bromoanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Br)cccc21|17|287.112|3.2245000000000017|34.14|2|0|0.0|0|3|2|17|0|0.6358702780851601|0.2814190473263107|1.911432927994403|0.1183052897158235|1|0|True|1|1
12447|4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride|CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N|23|301.393|4.188770000000002|75.89|3|3|0.05|2|3|2|23|0|0.7274222630807609|0.5067046975083758|2.694657406109929|0.2384030079666826|1|0|False|1|1
12448|4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline|CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N|23|301.393|4.188770000000002|75.89|3|3|0.05|2|3|2|23|0|0.7274222630807609|0.5067046975083758|2.694657406109929|0.2384030079666826|1|0|False|1|1
12450|[4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium|CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1|29|385.575|5.954000000000007|6.25|1|0|0.2962962962962963|7|3|2|29|0|0.5335131251851576|0.1833800550728579|2.7999753941810965|-0.4909725657897241|0|0|True|1|1
12453|2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride|OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1|27|400.9750000000002|4.236300000000004|26.71|4|1|0.3636363636363636|5|4|2|27|0|0.6926572562952837|0.6571707104753058|2.4988211906598323|-0.7184435275217445|1|0|True|1|1
12454|2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol|OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1|27|400.9750000000002|4.236300000000004|26.71|4|1|0.3636363636363636|5|4|2|27|0|0.6926572562952837|0.6571707104753058|2.4988211906598323|-0.7184435275217445|1|0|True|1|1
12455|4-[4-(4-methoxyphenyl)hex-3-en-3-yl]phenol|CCC(=C(CC)c1ccc(OC)cc1)c1ccc(O)cc1|21|282.383|5.131600000000005|29.46|2|1|0.2631578947368421|5|2|2|21|0|0.7700976769762399|0.4230741426530963|2.0573278446824954|0.1585689232549095|0|0|False|1|1
12456|16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride|COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2|25|336.3670000000001|3.096300000000001|40.8|4|0|0.25|2|5|3|25|0|0.6744905567941374|0.5433690336473181|2.7871098241639967|1.302416166002364|1|0|False|1|1
12463|1,2,3,4-tetrachlorobenzene|Clc1ccc(Cl)c(Cl)c1Cl|10|215.894|4.3002|0.0|0|0|0.0|0|1|1|10|0|0.4474151172982203|0.1635307836414358|1.8039096033619035|-0.86378344889841|1|0|False|1|1
12466|2,3,4,5-tetrachloroaniline|Nc1cc(Cl)c(Cl)c(Cl)c1Cl|11|230.909|3.882400000000001|26.02|1|1|0.0|0|1|1|11|0|0.4087506467808755|0.1752642043796438|2.392082753879647|-0.4777821561566454|1|0|False|1|1
12467|1,2,3,5-tetrabromobenzene|Brc1cc(Br)c(Br)c(Br)c1|10|393.698|4.7366|0.0|0|0|0.0|0|1|1|10|0|0.4411834037724249|0.1950413530005773|2.469435638864862|0.0200610196802899|1|0|False|1|1
12468|1,2,3,5-tetrachlorobenzene|Clc1cc(Cl)c(Cl)c(Cl)c1|10|215.894|4.3002|0.0|0|0|0.0|0|1|1|10|0|0.4474151172982203|0.1635307836414358|1.873262857799773|-0.90503792628401|1|0|False|1|1
12474|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-N,1-N-diethyl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
12478|morpholin-4-yl-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC|20|281.308|1.1848|57.23|5|0|0.5|4|2|1|20|0|0.8293338230245606|0.4122949274590786|1.8316251360507785|-0.9259129437661948|1|0|False|1|1
12486|1,2,4,5-tetrabromobenzene|Brc1cc(Br)c(Br)cc1Br|10|393.698|4.7366|0.0|0|0|0.0|0|1|1|10|0|0.5587235867194692|0.1950413530005773|2.357006671386978|0.00824868304769|1|0|False|1|1
12488|1,2,4,5-tetraiodobenzene|Ic1cc(I)c(I)cc1I|10|581.6980000000001|4.105|0.0|0|0|0.0|0|1|1|10|0|0.3199142608968809|0.1961995088308425|3.193665842984611|-0.17528097912091|0|0|False|1|1
12492|4-chloro-N-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-sulfamoylbenzamide|CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1|22|345.8520000000001|1.8951|92.5|4|2|0.5|3|2|1|22|4|0.8745522578533761|0.5034346311465147|3.134604155768609|-1.6340767610163367|1|0|False|1|1
12495|1-iodo-4-nitrobenzene|O=[N+]([O-])c1ccc(I)cc1|10|249.007|2.1994|43.14|2|0|0.0|1|1|1|10|0|0.4346469827065539|0.2098671082136943|1.840541161547307|-2.0809320905151005|1|0|False|1|1
12498|1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine;hydrochloride|CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1|17|253.73700000000005|1.7897000000000003|88.78999999999999|1|3|0.2727272727272727|2|1|1|17|0|0.5545446559991852|0.2253863468102428|2.464902702241893|-0.8666573344231352|1|0|False|1|1
12545|(6aR)-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol|COc1ccc2c(c1O)-c1cccc3c1C(C2)N(C)CC3|21|281.3550000000001|3.1529000000000016|32.7|3|1|0.3333333333333333|1|4|2|21|2|0.8712951655529809|0.4220877445046099|2.8743113067361428|1.2898595691969716|1|0|False|1|1
12548|1,2,3,8-tetrahydroxy-6-methylanthracene-9,10-dione|Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(O)c(O)c1C2=O|21|286.23900000000003|1.59282|115.06|6|4|0.0666666666666666|0|3|2|21|0|0.4664458281721731|0.3586439543180628|2.539946642410192|1.491597003344724|1|0|True|1|1
12549|1-phenyl-2-(2-phenylphenyl)benzene|c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2)cc1|24|306.408|6.687600000000005|0.0|0|0|0.0|3|4|4|24|0|0.3954327589937385|0.2980770648720734|1.052922015068658|-0.0816550154035875|0|0|False|1|1
12552|2-benzhydryloxy-N,N-diethylethanamine|CCN(CC)CCOC(c1ccccc1)c1ccccc1|21|283.415|4.134400000000004|12.47|2|0|0.3684210526315789|8|2|2|21|0|0.7218668150928694|0.2860395432006158|1.9030461425002656|-0.7457623397779949|1|0|False|1|1
12553|N-acetyl-N-(9H-fluoren-2-yl)acetamide|CC(=O)N(C(C)=O)c1ccc2c(c1)Cc1ccccc1-2|20|265.312|3.1572000000000022|37.38|2|0|0.1764705882352941|1|3|2|20|0|0.6774615169556845|0.2934849448348486|2.2932732129738564|-0.2992270343606849|1|0|False|1|1
12555|3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine|CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12|23|309.413|3.4151000000000016|30.29|4|0|0.3157894736842105|7|3|3|23|0|0.6265558693074326|0.5772372974272929|2.0239115295754413|-1.295979169011117|1|0|False|1|1
12565|6,7-dimethoxy-2,2-dimethylchromene|COc1cc2c(cc1OC)OC(C)(C)C=C2|16|220.268|2.8880000000000017|27.69|3|0|0.3846153846153846|2|2|1|16|0|0.7666187437660307|0.2417666617723982|2.4147040697539275|1.917523782615025|1|0|False|1|1
12574|1-iodo-3-nitrobenzene|O=[N+]([O-])c1cccc(I)c1|10|249.007|2.1994|43.14|2|0|0.0|1|1|1|10|0|0.4346469827065539|0.2098671082136943|2.012187315393461|-2.1619356215675|1|0|False|1|1
12579|2-N-(4-chlorophenyl)-6-methyl-1,3,5-triazine-2,4-diamine|Cc1nc(N)nc(Nc2ccc(Cl)cc2)n1|16|235.67800000000005|2.1592200000000004|76.72|5|2|0.1|2|2|2|16|0|0.8342520364599058|0.618455927652306|1.972342321502179|-1.8219956747216004|1|0|False|1|1
12595|13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2O|20|270.372|3.5293000000000023|40.46|2|2|0.5555555555555556|0|4|1|20|8|0.7080111746665275|0.2475001673677942|3.9168175827716727|2.593816916731606|1|0|False|1|1
12596|5-methylbenzo[c]phenanthrene|Cc1cc2ccc3ccccc3c2c2ccccc12|19|242.321|5.454620000000003|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.7058678995684726|0.1463831269447262|0|0|False|1|1
12598|1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one|CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2|29|409.5990000000001|4.909600000000005|26.790000000000006|5|0|0.4583333333333333|7|4|2|29|0|0.6057477084201054|0.5789257631437849|2.3611138226201263|-1.1277282778319937|1|1|False|1|1
12601|sodium;4-nitro-3-(trifluoromethyl)phenolate|O=[N+]([O-])c1ccc([O-])cc1C(F)(F)F|14|206.099|1.6872|66.2|3|0|0.1428571428571428|1|1|1|14|0|0.5181973587437134|0.2676298030255988|3.0577344318459847|-1.2710168577106715|1|0|False|1|1
12602|2-(dimethylamino)-5-phenyl-1,3-oxazol-4-one|CN(C)C1=NC(=O)C(c2ccccc2)O1|15|204.229|1.2021|41.900000000000006|3|0|0.2727272727272727|1|2|1|15|2|0.689927233655312|0.2393660515701289|3.144210914998001|-0.0905497287888533|1|0|False|1|1
12603|2-[7-(2-ethoxy-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]ethyl-diethylazanium;chloride|CCOC(=O)COc1ccc2c(C)c(CC[NH+](CC)CC)c(=O)oc2c1|26|362.44600000000014|1.5105200000000003|70.18|5|1|0.5|9|2|2|26|0|0.5408839128061671|0.692740146518399|3.218608335617507|-0.4072592737382999|1|0|False|1|1
12605|phenazine-1,2-diamine|Nc1ccc2nc3ccccc3nc2c1N|16|210.24|1.9474|77.82|4|2|0.0|0|3|3|16|0|0.4388196740507474|0.5688303640287008|2.186853157622579|-0.41205604543085|1|0|False|1|1
12607|6-chloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2ccc(Cl)cc2[nH]1|14|220.581|3.2351|28.68|1|1|0.125|0|2|2|14|0|0.7255270689274407|0.2501126681472722|2.210760747635458|-1.7815091728220789|1|0|False|1|1
12628|1-cyclohexyl-3-(4-methylphenyl)sulfonylurea|Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1|20|296.39200000000005|2.31562|75.27|3|2|0.5|3|2|1|20|0|0.8984836123462404|0.4204692632381537|1.8640646964903385|-1.2021454112608154|1|0|False|1|1
12630|2-(diphenylcarbamoyloxy)ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)N(c1ccccc1)c1ccccc1|23|313.42100000000005|2.886000000000001|33.980000000000004|2|1|0.3157894736842105|7|2|2|23|0|0.8526527486046436|0.4527163026216044|3.049052360386421|-0.537462901406287|1|0|False|1|1
12633|2-(2,6-dimethylphenoxy)ethyl-trimethylazanium;bromide|Cc1cccc(C)c1OCC[N+](C)(C)C|15|208.325|2.38844|9.23|1|0|0.5384615384615384|4|1|1|15|0|0.6903509606490905|0.1430817796764589|2.218516580342378|-0.0253923266345266|1|0|False|1|1
12634|2-(2,6-dimethylphenoxy)ethyl-trimethylazanium|Cc1cccc(C)c1OCC[N+](C)(C)C|15|208.325|2.38844|9.23|1|0|0.5384615384615384|4|1|1|15|0|0.6903509606490905|0.1430817796764589|2.218516580342378|-0.0253923266345266|1|0|False|1|1
12645|2-(diethylamino)-N-(5-ethyl-2-methylphenyl)acetamide|CCc1ccc(C)c(NC(=O)CN(CC)CC)c1|18|248.36999999999995|2.837720000000001|32.34|2|1|0.5333333333333333|6|1|1|18|0|0.8392928858125972|0.2957580209518909|1.8491727258349293|-1.7853683102229334|1|0|False|1|1
12646|4-(diethylamino)-N-(5-ethyl-2-methylphenyl)butanamide|CCc1ccc(C)c(NC(=O)CCCN(CC)CC)c1|20|276.4239999999999|3.6179200000000025|32.34|2|1|0.5882352941176471|8|1|1|20|0|0.7862733462253083|0.2956029005666772|1.8863342569298995|-1.5756783422696403|1|0|False|1|1
12652|2-N-(4-chlorophenyl)-6-ethyl-1,3,5-triazine-2,4-diamine|CCc1nc(N)nc(Nc2ccc(Cl)cc2)n1|17|249.70500000000004|2.4132000000000007|76.72|5|2|0.1818181818181818|3|2|2|17|0|0.8736224482797084|0.6803351159497629|2.023142543379018|-2.0669271879393296|1|0|False|1|1
12770|2,6-dichloro-4-iodoaniline|Nc1c(Cl)cc(I)cc1Cl|10|287.915|3.1802|26.02|1|1|0.0|0|1|1|10|0|0.575573541783042|0.1859707996261531|2.441796585610424|-1.2262342366076795|1|0|False|1|1
12818|4-bromo-N,N-dimethylbenzenesulfonamide|CN(C)S(=O)(=O)c1ccc(Br)cc1|13|264.144|1.6994000000000005|37.38|2|0|0.25|2|1|1|13|0|0.8148775275816569|0.2187252883664613|1.64433070023507|-1.9727651227890617|1|0|False|1|1
12827|2-(sulfamoylamino)ethylbenzene|NS(=O)(=O)NCCc1ccccc1|13|200.26300000000003|0.0222000000000004|72.19|2|2|0.25|4|1|1|13|0|0.7189672359010814|0.3114833525303365|1.752543596162674|-1.0856113400380691|1|0|False|1|1
12832|1-(4-chloro-1H-indol-3-yl)propan-2-amine|CC(N)Cc1c[nH]c2cccc(Cl)c12|14|208.692|2.7110000000000003|41.81|1|2|0.2727272727272727|2|2|2|14|2|0.7831608625020178|0.306729874545944|2.689586023475401|-0.3470439132206285|1|0|False|1|1
12833|1-(5-chloro-1H-indol-3-yl)propan-2-amine|CC(N)Cc1c[nH]c2ccc(Cl)cc12|14|208.692|2.7110000000000003|41.81|1|2|0.2727272727272727|2|2|2|14|2|0.7831608625020178|0.306729874545944|2.456583656611498|-0.5464854040045215|1|0|False|1|1
12851|1-(4-chloro-1H-indol-3-yl)butan-2-amine|CCC(N)Cc1c[nH]c2cccc(Cl)c12|15|222.719|3.101100000000001|41.81|1|2|0.3333333333333333|3|2|2|15|2|0.8235360637532053|0.337138342647138|2.73974168422877|-0.19473848465554|1|0|False|1|1
12852|9-cyclopentylpurin-6-amine|Nc1ncnc2c1ncn2C1CCCC1|15|203.249|1.5236|69.62|5|1|0.5|1|3|2|15|0|0.7625084371349579|0.5421791413440913|2.2617313705521696|-0.2427720506555934|1|0|False|1|1
12853|3,5-dimethyl-4-nitroso-1-phenylpyrazole|Cc1nn(-c2ccccc2)c(C)c1N=O|15|201.229|2.8870400000000016|47.25|4|0|0.1818181818181818|2|2|2|15|0|0.7011528114523228|0.4446952959573861|2.239794657265456|-1.5770057533590869|1|0|False|1|1
12856|2-pyridin-2-yl-1,3-benzothiazole|c1ccc(-c2nc3ccccc3s2)nc1|15|212.277|3.3583000000000007|25.78|3|0|0.0|1|3|3|15|0|0.6177926883283166|0.3421726881862126|1.7960038880346865|-2.2907125716405403|1|0|False|1|1
12859|2-fluoro-4,6-bis(trifluoromethyl)-1,3,5-triazine|Fc1nc(C(F)(F)F)nc(C(F)(F)F)n1|15|235.062|2.0483|38.67|3|0|0.4|0|1|1|15|0|0.6456628195542273|0.2356518341332032|2.860149717994199|-0.8636033911788601|1|0|False|1|1
12860|1,3,5-tri(propan-2-yl)benzene|CC(C)c1cc(C(C)C)cc(C(C)C)c1|15|204.357|5.056800000000004|0.0|0|0|0.6|3|1|1|15|0|0.6455035362648304|0.1959501097739734|1.8581300027592464|0.0084473621474933|0|0|False|1|1
12861|4,6-difluoro-N-phenyl-1,3,5-triazin-2-amine|Fc1nc(F)nc(Nc2ccccc2)n1|15|208.17100000000005|1.8933999999999995|50.7|4|1|0.0|2|2|2|15|0|0.8182886464201398|0.5368259565296181|2.190045104492645|-1.2121510263020066|1|0|False|1|1
12862|2,4-difluoro-6-phenylsulfanyl-1,3,5-triazine|Fc1nc(F)nc(Sc2ccccc2)n1|15|225.22300000000004|2.301|38.67|4|0|0.0|2|2|2|15|0|0.7856634025561411|0.4299174589510396|2.56856675028871|-1.1842501868974062|1|0|False|1|1
12869|2-chloro-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile|COCc1c(C#N)c(Cl)nc(C)c1[N+](=O)[O-]|16|241.634|1.9697|89.05|5|0|0.3333333333333333|3|1|1|16|0|0.4584674738754343|0.3894997035553636|2.821699024798882|-1.5170697902794128|1|0|False|1|1
12870|(2-amino-5-chlorophenyl)-phenylmethanone|Nc1ccc(Cl)cc1C(=O)c1ccccc1|16|231.682|3.153200000000001|43.09|2|1|0.0|2|2|2|16|0|0.6374132408517849|0.3758368708462522|1.5896377061175642|-0.8659401465655435|1|0|True|1|1
12871|2-N,4-N-diethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(C(F)(F)F)n1|16|235.213|1.7539999999999998|62.73|5|2|0.625|4|1|1|16|0|0.8320528659735718|0.4872921240427992|2.5774304073698|-1.220211142115669|1|0|False|1|1
12872|[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]urea|NC(=O)NN=CC=Cc1ccc([N+](=O)[O-])o1|16|224.176|0.8551000000000002|123.76|5|2|0.0|4|1|1|16|0|0.4465253323264391|0.4436975017718702|2.873096727096584|-1.7587721318142937|1|0|False|1|1
12873|4-[(3-methylphenyl)diazenyl]aniline|Cc1cccc(N=Nc2ccc(N)cc2)c1|16|211.26800000000003|3.9926200000000014|50.74|3|1|0.0769230769230769|2|2|2|16|0|0.592151309127607|0.472117072631057|2.1374705489269274|-0.9680918402232876|1|0|True|1|1
12874|4-[(4-methylphenyl)diazenyl]aniline|Cc1ccc(N=Nc2ccc(N)cc2)cc1|16|211.26800000000003|3.9926200000000014|50.74|3|1|0.0769230769230769|2|2|2|16|0|0.592151309127607|0.472117072631057|2.048087605783115|-0.661433146321725|1|0|True|1|1
12875|4-[(4-aminophenyl)disulfanyl]aniline|Nc1ccc(SSc2ccc(N)cc2)cc1|16|248.37600000000003|3.650400000000001|52.04|4|2|0.0|3|2|2|16|0|0.6427943596163797|0.6267340405473311|2.238495638313964|-0.187590770996925|1|0|False|1|1
12876|diphenyliodanium;nitrate|c1ccc([I+]c2ccccc2)cc1|13|281.116|-0.185|0.0|0|0|0.0|2|2|2|13|0|0.6697294708589172|0.2608519886510855|2.253714325169751|-0.1336256359587|1|0|False|1|1
12877|diphenyliodanium|c1ccc([I+]c2ccccc2)cc1|13|281.116|-0.185|0.0|0|0|0.0|2|2|2|13|0|0.6697294708589172|0.2608519886510855|2.253714325169751|-0.1336256359587|1|0|False|1|1
12884|1-phenylindole-2,3-dione|O=C1C(=O)N(c2ccccc2)c2ccccc21|17|223.231|2.547600000000001|37.38|2|0|0.0|1|3|2|17|0|0.6965427856118112|0.2791074627613124|1.705294839297384|-0.5879146405796353|1|0|False|1|1
12885|1,3,7-tribromo-9H-fluoren-2-amine|Nc1c(Br)cc2c(c1Br)Cc1cc(Br)ccc1-2|17|417.9260000000001|5.127500000000002|26.02|1|1|0.0769230769230769|0|3|2|17|0|0.5041650085452413|0.2957968375607779|2.668269527830736|-0.1026122111701059|0|0|False|1|1
12886|N-(2-fluoro-4-phenylphenyl)acetamide|CC(=O)Nc1ccc(-c2ccccc2)cc1F|17|229.254|3.451100000000002|29.1|1|1|0.0714285714285714|2|2|2|17|0|0.8391280988034822|0.2840894894541407|1.4809069664559402|-1.502120305494106|1|0|False|1|1
12887|N-[4-(3-fluorophenyl)phenyl]acetamide|CC(=O)Nc1ccc(-c2cccc(F)c2)cc1|17|229.254|3.451100000000002|29.1|1|1|0.0714285714285714|2|2|2|17|0|0.8391280988034822|0.2840894894541407|1.4443444664559415|-1.511230338521694|1|0|False|1|1
12888|2,5-diphenyl-1,3,4-oxadiazole|c1ccc(-c2nnc(-c3ccccc3)o2)cc1|17|222.247|3.4036000000000017|38.92|3|0|0.0|2|3|3|17|0|0.6666000694175078|0.4103461087989336|1.530517260573589|-0.7718518535993001|1|0|False|1|1
12889|3,5-bis(trifluoromethyl)benzoic acid|O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1|17|258.117|3.422400000000001|37.3|1|1|0.2222222222222222|1|1|1|17|0|0.783385751947925|0.2053710346405087|2.015095204380808|-0.524135036707294|1|0|False|1|1
12890|2-bromo-1,3-diphenylpropane-1,3-dione|O=C(c1ccccc1)C(Br)C(=O)c1ccccc1|18|303.155|3.5157000000000025|34.14|2|0|0.0666666666666666|4|2|2|18|0|0.4918714366560624|0.3656654204984593|1.8951231182996064|-0.1190295408676666|1|0|False|1|1
12891|2-[(4-phenylphenyl)methoxy]guanidine|NC(N)=NOCc1ccc(-c2ccccc2)cc1|18|241.294|2.0586|73.63000000000001|2|2|0.0714285714285714|4|2|2|18|0|0.4885651116141814|0.47923946248957|1.832465721849904|-0.4530268305221444|1|0|False|1|1
12893|2,2-diphenoxyacetic acid|O=C(O)C(Oc1ccccc1)Oc1ccccc1|18|244.246|2.5551000000000004|55.760000000000005|3|1|0.0714285714285714|5|2|2|18|0|0.8210770977371216|0.5775956644596681|1.8603018165244585|-0.0350687964402777|1|0|False|1|1
12894|4-amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide|Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C|18|267.31|1.67444|98.22|5|2|0.1818181818181818|3|2|2|18|0|0.8241959038664723|0.6703114630682293|2.389189680309027|-1.439729352708195|1|0|False|1|1
12896|4-[(4-nitrophenyl)diazenyl]aniline|Nc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1|18|242.23800000000003|3.5924000000000014|93.88|5|1|0.0|3|2|2|18|0|0.3853173540619612|0.6622313598081059|2.2068054712407825|-1.0044832431275943|1|0|True|1|1
12897|5-ethyl-1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)N(C)C(=O)N(C)C1=O|19|260.29299999999995|1.3848|57.690000000000005|3|0|0.3571428571428571|2|2|1|19|0|0.7548603529311956|0.2956910734909432|2.446645323615016|-0.2829360110343526|1|0|False|1|1
12898|N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline|Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1|19|347.2640000000001|3.314420000000002|40.620000000000005|3|0|0.4|5|1|1|19|0|0.6060963935087729|0.3550573112704797|2.96117892782593|-1.0961040002620424|1|0|False|1|1
12899|7-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid|O=C(O)c1cc2cccc(N(CCCl)CCCl)c2[nH]1|19|301.17299999999994|3.150100000000001|56.33|2|2|0.3076923076923077|6|2|2|19|0|0.8058736250019618|0.5152626726587739|2.7155696982414987|-0.5708707237779683|1|0|False|1|1
12900|2,4-dinitro-6-phenylphenol|O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1|19|260.205|2.8756000000000004|106.51000000000002|5|1|0.0|3|2|2|19|0|0.6739654421543468|0.6562416541612763|2.026814328139901|-0.674126444018|1|0|False|1|1
12901|2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione|COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O|19|317.32800000000003|2.4906000000000006|55.84|6|0|0.2727272727272727|5|2|1|19|0|0.6141947029028372|0.4173376991641504|2.7843374050629794|-0.3416060915708841|1|0|False|1|1
12902|2,4,6-tritert-butylphenol|CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|19|262.43699999999995|5.284700000000006|20.23|1|1|0.6666666666666666|0|1|1|19|0|0.6737002749926415|0.1719958508226762|2.16196443518192|-0.0682375597554|0|0|False|1|1
12903|N'-benzoyl-4-fluorobenzohydrazide|O=C(NNC(=O)c1ccc(F)cc1)c1ccccc1|19|258.252|1.9005|58.2|2|2|0.0|2|2|2|19|0|0.8081922091611168|0.4153424533089501|1.4322976614732357|-1.3749045595555265|1|0|False|1|1
12904|5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid|O=C(O)c1cc2cc(N(CCCl)CCCl)ccc2[nH]1|19|301.17299999999994|3.150100000000001|56.33|2|2|0.3076923076923077|6|2|2|19|0|0.8058736250019618|0.5152626726587739|2.564884357167477|-0.7021566356607579|1|0|False|1|1
12906|2-benzhydryloxyguanidine;nitric acid|NC(N)=NOC(c1ccccc1)c1ccccc1|18|241.294|1.981|73.63000000000001|2|2|0.0714285714285714|4|2|2|18|0|0.4880766972016896|0.4786669412217816|2.082146491080673|-0.1522026641882555|1|0|False|1|1
12907|2-benzhydryloxyguanidine|NC(N)=NOC(c1ccccc1)c1ccccc1|18|241.294|1.981|73.63000000000001|2|2|0.0714285714285714|4|2|2|18|0|0.4880766972016896|0.4786669412217816|2.082146491080673|-0.1522026641882555|1|0|False|1|1
12908|N-[(1R)-1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide|CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1|20|320.172|1.2033999999999998|86.63|4|3|0.3846153846153846|6|1|1|20|4|0.5429803675737823|0.4814090549373892|3.031682525438692|0.31326555717105|1|0|False|1|1
12909|2-methylsulfanyl-4,6-diphenyl-1,3,5-triazine|CSc1nc(-c2ccccc2)nc(-c2ccccc2)n1|20|279.368|3.927500000000003|38.67|4|0|0.0625|3|3|3|20|0|0.6809426831539304|0.5473866037711596|1.868085026160669|-1.045246090502295|1|0|False|1|1
12910|4-(diethylamino)-N-(5-ethyl-2-fluorophenyl)butanamide|CCc1ccc(F)c(NC(=O)CCCN(CC)CC)c1|20|280.38699999999994|3.4486000000000026|32.34|2|1|0.5625|8|1|1|20|0|0.7907592468149781|0.296657671891356|1.940696774412416|-1.82203849662159|1|0|False|1|1
12911|N-(2-chloro-5-ethylphenyl)-3-(diethylamino)butanamide|CCc1ccc(Cl)c(NC(=O)CC(C)N(CC)CC)c1|20|296.84200000000004|3.961300000000003|32.34|2|1|0.5625|7|1|1|20|2|0.825773050242827|0.3127540783123257|2.591459891951821|-1.6053217298839653|1|0|False|1|1
12912|N'-(4-nitroso-7-oxocyclohepta-1,3,5-trien-1-yl)benzohydrazide|O=Nc1ccc(NNC(=O)c2ccccc2)c(=O)cc1|20|269.26|2.2016|87.63|5|2|0.0|4|2|2|20|0|0.657570701647385|0.7258930169750224|2.285029155715325|-1.2071652068574448|1|0|False|1|1
12913|N'-(4-nitroso-7-oxocyclohepta-1,3,5-trien-1-yl)pyridine-4-carbohydrazide|O=Nc1ccc(NNC(=O)c2ccncc2)c(=O)cc1|20|270.248|1.5966|100.52|6|2|0.0|4|2|2|20|0|0.6487500360512964|0.6590762126895902|2.5301910990351626|-1.3980114344047951|1|0|False|1|1
12915|1-phenyl-3-prop-2-enyl-1,3-diazaspiro[4.5]decane-2,4-dione|C=CCN1C(=O)N(c2ccccc2)C2(CCCCC2)C1=O|21|284.359|3.344100000000002|40.620000000000005|2|0|0.4117647058823529|3|3|1|21|0|0.6306424104026283|0.2516446738443829|2.8884620759669133|-0.7231042259010524|1|0|False|1|1
12917|2-(2-chloro-4-hydroxyimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)acetonitrile|COc1ccc(C(C#N)=C2C=CC(=NO)C(C)=C2Cl)cc1|21|300.745|3.8851800000000014|65.61|4|1|0.125|2|2|1|21|0|0.5117905924058601|0.4488072391708221|3.025722665525008|-0.2323372554650428|1|0|True|1|1
12918|4-[4-(2-hydroxyethyl)-2,6-diiodophenoxy]-2,6-dimethylphenol|Cc1cc(Oc2c(I)cc(CCO)cc2I)cc(C)c1O|21|510.10900000000015|4.545340000000004|49.69|3|2|0.25|4|2|2|21|0|0.5946138317866598|0.6743237634878955|2.574157790472656|0.3664688517978619|0|0|False|1|1
12920|2-methyl-4,6-diphenoxy-1,3,5-triazine|Cc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1|21|279.299|3.7646200000000025|57.13000000000001|5|0|0.0625|4|3|3|21|0|0.7273279346598537|0.6583971487289109|1.983560245742343|-0.7964306014599952|1|0|False|1|1
12924|3,4,5-trimethoxy-N-(2-methylphenyl)benzamide|COc1cc(C(=O)Nc2ccccc2C)cc(OC)c1OC|22|301.34200000000004|3.2731200000000022|56.790000000000006|4|1|0.2352941176470588|5|2|2|22|0|0.9205510073261064|0.7205377494140895|1.619391957438964|-0.9781461868700866|1|0|False|1|1
12925|2-ethyl-4,6-diphenoxy-1,3,5-triazine|CCc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1|22|293.326|4.018600000000003|57.13000000000001|5|0|0.1176470588235294|5|3|3|22|0|0.71081409185084|0.6855424612223825|2.0880194518613138|-0.8615282542476771|1|0|False|1|1
12931|3-(2-hydroxyethyl)-1-(4-methoxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione|COc1ccc(N2C(=O)N(CCO)C(=O)C23CCCCC3)cc1|23|318.37300000000005|2.159|70.08000000000001|4|1|0.5294117647058824|4|3|1|23|0|0.8637759490883161|0.5172380806842264|2.8247185835381625|-0.5624746814489522|1|0|False|1|1
12932|N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide|CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1|23|397.52400000000006|3.7726000000000015|64.63|6|1|0.5714285714285714|10|1|1|23|0|0.4788922076525895|0.4275571594306011|2.753870294065644|-1.0412088504127088|1|0|False|1|1
12937|1,3-diphenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O|24|320.34800000000007|3.378700000000002|57.690000000000005|3|0|0.1052631578947368|4|3|2|24|0|0.6408108547443577|0.5198116895431177|2.2967669668859454|-0.3133014872591083|1|0|False|1|1
12938|1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O|25|336.347|2.2532000000000005|83.55000000000001|4|1|0.1578947368421052|3|3|2|25|2|0.6881977550663423|0.7070092509599031|2.804139801601496|-0.2512003597803079|1|0|False|1|1
12942|5-butyl-1,3-diphenyl-1,3-diazinane-2,4,6-trione|CCCCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O|25|336.3910000000001|3.9928000000000026|57.690000000000005|3|0|0.25|5|3|2|25|0|0.7757367440812121|0.5426183835730075|2.136165212341324|-0.291729158638056|1|0|False|1|1
12947|2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;sulfuric acid|CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12|23|335.8790000000001|3.783000000000002|48.39|4|2|0.5|9|2|2|23|2|0.7317801043771165|0.6313092659340028|2.7933005953724823|-1.2308202182668735|1|0|False|1|1
12949|1,3-dicyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione|O=C1C(c2ccccc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1|27|368.47700000000015|4.226400000000004|57.690000000000005|3|0|0.5909090909090909|3|4|1|27|0|0.7504815770792127|0.3664624150568354|2.488066198524411|-0.3192728908567445|1|0|False|1|1
12951|N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine|CN(C)CCC=C1c2ccccc2CS(=O)c2ccccc21|22|311.45|3.691200000000003|20.31|2|0|0.2631578947368421|3|3|2|22|2|0.8614136942555206|0.3110984002496854|3.243287966567653|-0.2432611708775408|1|0|False|1|1
13038|dichlorophosphoryloxybenzene|O=P(Cl)(Cl)Oc1ccccc1|11|210.98400000000004|3.651100000000001|26.3|2|0|0.0|2|1|1|11|0|0.6973621480533676|0.1938068844318832|2.269715720912614|-0.2655677145680908|1|0|False|1|1
13044|2-(bromomethyl)-4-nitrophenol|O=[N+]([O-])c1ccc(O)c(CBr)c1|12|232.033|2.1953|63.370000000000005|3|1|0.1428571428571428|2|1|1|12|0|0.4824951540400334|0.3523632565830333|2.2775237729462976|-0.86993516956645|1|0|False|1|1
13061|1-benzyl-2-bromobenzene|Brc1ccccc1Cc1ccccc1|14|247.135|4.039900000000003|0.0|0|0|0.0769230769230769|2|2|2|14|0|0.7507934834097767|0.2673912844992492|1.419133118525158|-0.44262856152625|1|0|False|1|1
13071|N-cyclohexyl-4-methoxyaniline|COc1ccc(NC2CCCCC2)cc1|15|205.301|3.4398000000000017|21.26|2|1|0.5384615384615384|3|2|1|15|0|0.8157854204486961|0.2367753702176121|1.5398589929297906|-0.73198352900616|1|0|True|1|1
13076|9,10-dimethylanthracene|Cc1c2ccccc2c(C)c2ccccc12|16|206.288|4.609840000000004|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.5029378098047914|0.0093311858689562|1|0|False|1|1
13077|4-naphthalen-1-ylbutanoic acid|O=C(O)CCCc1cccc2ccccc12|16|214.264|3.2471000000000023|37.3|1|1|0.2142857142857142|4|2|2|16|0|0.8478087974109576|0.3381827384943457|1.5610762345456577|-0.1004044825642312|1|0|False|1|1
13078|1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene|Clc1ccc(C(Cl)c2ccc(Cl)cc2)cc1|16|271.574|5.321600000000003|0.0|0|0|0.0769230769230769|2|2|2|16|0|0.6483696049791452|0.2745271971110452|1.6804248837915523|-0.3334404440860687|0|0|False|1|1
13079|1-(2-chlorophenyl)-2-(3-chlorophenyl)hydrazine|Clc1cccc(NNc2ccccc2Cl)c1|16|253.132|4.432400000000001|24.06|2|2|0.0|3|2|2|16|0|0.7902858550458987|0.3665326194348263|1.80197824123462|-1.8683992537518184|1|0|False|1|1
13080|1-phenyl-2-(2-pyrrolidin-1-ylethoxy)ethanol|OC(COCCN1CCCC1)c1ccccc1|17|235.327|1.8324000000000005|32.7|3|1|0.5714285714285714|6|2|1|17|2|0.7635885710586149|0.3538728000396478|2.310786575836838|-0.7790805183829512|1|0|False|1|1
13082|1-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1C(=O)NC(=O)N(c2ccccc2)C1=O|18|244.25|1.4616999999999998|66.48|3|1|0.1538461538461538|3|2|1|18|2|0.6462618361401059|0.3836141251241116|2.814195727680504|-0.4786818647611444|1|0|False|1|1
13083|7-chloro-2-pyridin-3-yl-3,4-dihydro-2H-naphthalen-1-one|O=C1c2cc(Cl)ccc2CCC1c1cccnc1|18|257.72|3.647700000000003|29.96|2|0|0.2|1|3|2|18|2|0.7806007525144228|0.2761347929332335|2.681843644840267|-0.2264761934001667|1|0|False|1|1
13084|4-(4-carboxyphenyl)benzoic acid|O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1|18|242.23|2.750000000000001|74.6|2|2|0.0|3|2|2|18|0|0.8673032670072014|0.4591040180695596|1.3245939397682651|-0.1070957173576111|1|0|False|1|1
13085|N'-benzoylbenzohydrazide|O=C(NNC(=O)c1ccccc1)c1ccccc1|18|240.26200000000003|1.7614|58.2|2|2|0.0|2|2|2|18|0|0.7857392794394765|0.4064158025113901|1.3008927371204706|-0.9046414476614998|1|0|False|1|1
13086|4-amino-N-(2,6-dimethylphenyl)benzamide|Cc1cccc(C)c1NC(=O)c1ccc(N)cc1|18|240.306|3.1379400000000004|55.120000000000005|2|2|0.1333333333333333|2|2|2|18|0|0.7922100087881018|0.4084754159406905|1.5798055798380697|-1.126962708906028|1|0|False|1|1
13087|2-(diethylamino)-N-(5-ethyl-2-fluorophenyl)acetamide|CCc1ccc(F)c(NC(=O)CN(CC)CC)c1|18|252.333|2.668400000000001|32.34|2|1|0.5|6|1|1|18|0|0.8438745096001374|0.2965564506871278|1.910191878111224|-2.059101815058433|1|0|False|1|1
13089|1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene|Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1|19|354.491|6.495500000000002|0.0|0|0|0.1428571428571428|2|2|2|19|2|0.5403341220433435|0.2970557187703225|2.639108819177604|-0.7742948004960263|0|0|False|1|1
13091|9-phenyl-9H-fluorene|c1ccc(C2c3ccccc3-c3ccccc32)cc1|19|242.321|4.847200000000004|0.0|0|0|0.0526315789473684|1|4|3|19|0|0.4474731722451903|0.2728500075834851|1.6294639441835557|-0.1887538850126368|1|0|False|1|1
13092|chrysen-2-amine|Nc1ccc2c(ccc3c4ccccc4ccc23)c1|19|243.30900000000003|4.728400000000002|26.02|1|1|0.0|0|4|4|19|0|0.3504997928994649|0.2451324821210265|1.781772020447594|-0.1722718439902157|1|0|False|1|1
13097|diphenylphosphorylbenzene|O=P(c1ccccc1)(c1ccccc1)c1ccccc1|20|278.291|3.3260000000000014|17.07|1|0|0.0|3|3|3|20|0|0.6716334239302234|0.2649837901417518|1.8007783830948725|-0.09779621311735|1|0|False|1|1
13100|1-[4-[2-(4-acetylphenyl)ethyl]phenyl]ethanone|CC(=O)c1ccc(CCc2ccc(C(C)=O)cc2)cc1|20|266.34|3.8770000000000033|34.14|2|0|0.2222222222222222|5|2|2|20|0|0.7696168307676241|0.3609828338610253|1.5279490091670898|-0.1605706916380199|1|0|False|1|1
13101|4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine|CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1|20|268.404|5.276700000000004|24.06|2|2|0.3333333333333333|6|2|2|20|2|0.7447590614429032|0.4063135487741385|2.178965425015249|-0.7217132108507698|0|0|True|1|1
13105|1-(1-aminonaphthalen-2-yl)naphthalen-2-amine|Nc1ccc2ccccc2c1-c1ccc2ccccc2c1N|22|284.3620000000001|4.824400000000003|52.04|2|2|0.0|1|4|4|22|0|0.4920546727273306|0.3854583080098533|2.0232478764175266|-0.0835135566690045|1|0|False|1|1
13106|1-(1-bromo-2,2-diphenylethenyl)-2-fluorobenzene|Fc1ccccc1C(Br)=C(c1ccccc1)c1ccccc1|22|353.23400000000004|6.137200000000004|0.0|0|0|0.0|3|3|3|22|0|0.4965018047010269|0.3537106415986213|1.9991577321867573|-0.6571803564484591|0|0|False|1|1
13107|1-(1-bromo-2,2-diphenylethenyl)-4-chlorobenzene|Clc1ccc(C(Br)=C(c2ccccc2)c2ccccc2)cc1|22|369.6890000000001|6.651500000000005|0.0|0|0|0.0|3|3|3|22|0|0.4532250717638921|0.3572441011166188|1.93322840526368|-0.4107199516546864|0|0|False|1|1
13113|1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one|CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21|24|360.91000000000014|5.2012000000000045|23.550000000000004|3|0|0.3157894736842105|5|3|2|24|0|0.7315795428042317|0.4469613848539819|2.346712894487757|-1.5776968624440335|0|0|False|1|1
13117|1-(1-bromo-2,2-diphenylethenyl)-3-(trifluoromethyl)benzene|FC(F)(F)c1cccc(C(Br)=C(c2ccccc2)c2ccccc2)c1|25|403.241|7.016900000000005|0.0|0|0|0.0476190476190476|3|3|3|25|0|0.4126079923235014|0.3649879126560569|2.150686122417163|-0.6103355894568038|0|0|False|1|1
13118|2-[1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylideneamino]guanidine|NC(N)=NN=C(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1|26|360.2860000000001|2.045|189.32|8|2|0.0|7|2|2|26|0|0.3241245010325314|0.4512200621996692|3.3263198740790454|-0.4236123177977117|0|0|False|1|1
13122|N-[[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-phenylpiperidin-4-yl]methyl]acetamide|CC(=O)NCC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1|29|396.50600000000014|3.958500000000004|49.41|3|1|0.4166666666666667|8|3|2|29|0|0.6874187669543711|0.6396650207133018|2.251178915960521|-0.9922958783884172|1|0|False|1|1
13123|dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCOCCOC(c1ccccc1)c1ccccc1C(F)(F)F|26|368.419|2.972500000000002|22.9|2|1|0.4|9|2|2|26|2|0.6880088752886679|0.3743650331983114|3.4710788196032505|-0.6657272286206268|1|0|False|1|1
13124|N,N-dimethyl-2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethanamine|CN(C)CCOCCOC(c1ccccc1)c1ccccc1C(F)(F)F|26|367.41100000000006|4.389600000000004|21.700000000000003|3|0|0.4|9|2|2|26|2|0.6138017292332832|0.382104356417856|2.717829083038445|-1.0124627357404732|1|0|False|1|1
13218|4-iodobenzenesulfonamide|NS(=O)(=O)c1ccc(I)cc1|11|283.09|0.9386000000000004|60.16|2|1|0.0|1|1|1|11|0|0.7796312301961097|0.2742598023856541|1.8537541824510768|-2.063962866845228|1|0|False|1|1
13228|N-(2-bromoethyl)-N-ethylaniline|CCN(CCBr)c1ccccc1|12|228.133|2.9078000000000017|3.24|1|0|0.4|4|1|1|12|0|0.7159542965301994|0.2333412151497443|1.9753388464757096|-1.2901695230982664|1|0|False|1|1
13231|2,6-dibromo-4-nitroaniline|Nc1c(Br)cc([N+](=O)[O-])cc1Br|12|295.918|2.702|69.16|3|1|0.0|1|1|1|12|0|0.4918773839420229|0.3570059607557333|2.383898385229178|-1.2054065919698915|1|0|False|1|1
13249|1-(5-bromo-1H-indol-3-yl)-N,N-dimethylmethanamine|CN(C)Cc1c[nH]c2ccc(Br)cc12|14|253.143|2.992000000000001|19.03|1|1|0.2727272727272727|2|2|2|14|0|0.8712063336760929|0.2641586895267813|2.107118455514623|-0.9092131778760356|1|0|False|1|1
13253|1-benzyl-4-chlorobenzene|Clc1ccc(Cc2ccccc2)cc1|14|202.68400000000003|3.9308000000000014|0.0|0|0|0.0769230769230769|2|2|2|14|0|0.6924273342516303|0.2554292893469748|1.215091467493263|-0.6528166153523643|1|0|False|1|1
13255|benzylsulfanylbenzene|c1ccc(CSc2ccccc2)cc1|14|200.30600000000004|3.978900000000003|0.0|1|0|0.0769230769230769|3|2|2|14|0|0.6752628415345541|0.3058436167651671|1.3366520142635672|-1.1564214484390782|1|0|False|1|1
13259|1-(5-bromo-1H-indol-3-yl)-2-methylpropan-2-amine|CC(C)(N)Cc1c[nH]c2ccc(Br)cc12|15|267.17|3.2102000000000013|41.81|1|2|0.3333333333333333|2|2|2|15|0|0.8614893685884751|0.3273816845123732|2.368830679779528|-0.0185106256711333|1|0|False|1|1
13260|1-(5-chloro-1H-indol-3-yl)-2-methylpropan-2-amine|CC(C)(N)Cc1c[nH]c2ccc(Cl)cc12|15|222.719|3.101100000000001|41.81|1|2|0.3333333333333333|2|2|2|15|0|0.8057755534752543|0.312143219147211|2.286385276402415|-0.2668649708891999|1|0|False|1|1
13262|N-(2-oxochromen-6-yl)acetamide|CC(=O)Nc1ccc2oc(=O)ccc2c1|15|203.197|1.7513999999999998|59.31|3|1|0.0909090909090909|1|2|2|15|0|0.7180746661975433|0.4423072308113888|1.8244001517709505|-0.61514578041182|1|0|False|1|1
13263|4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)C)nc(SC)n1|15|227.337|1.8456|62.73|6|2|0.6666666666666666|5|1|1|15|0|0.7484627048697229|0.4637657933267023|2.594286589723241|-1.4717314426625403|1|0|False|1|1
13266|1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride|NC(N)=NC(N)=NCCc1ccccc1|15|205.265|-0.1827999999999991|102.78|1|3|0.2|3|1|1|15|0|0.4706575228584544|0.2166418180326237|2.295904547375345|0.1801882672756867|0|0|False|1|1
13268|5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione|Cc1[nH]c(=O)[nH]c(=O)c1N(CCF)CCCl|16|249.67299999999992|0.38632|68.96|3|2|0.5555555555555556|5|1|1|16|0|0.7419170186758359|0.4137662996354492|3.149163859963717|-0.9478676740689064|1|0|False|1|1
13269|2-(1,3-benzoxazol-2-yl)phenol|Oc1ccccc1-c1nc2ccccc2o1|16|211.22|3.200400000000001|46.260000000000005|3|1|0.0|1|3|3|16|0|0.6718631564136741|0.4706933129024155|1.8186722069358936|-0.7855951941145688|1|0|False|1|1
13270|2-N-butan-2-yl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)CC)nc(SC)n1|16|241.364|2.2357|62.73|6|2|0.7|6|1|1|16|2|0.7447319139347244|0.4774944953607357|3.027972874939019|-1.5808977054536375|1|0|False|1|1
13271|4-nitro-N-phenylaniline|O=[N+]([O-])c1ccc(Nc2ccccc2)cc1|16|214.224|3.338400000000001|55.17|3|1|0.0|3|2|2|16|0|0.6293026950858532|0.5201837746574886|1.4740531576225795|-1.3517001468024372|1|0|False|1|1
13273|5-[2-(5-nitrofuran-2-yl)ethenyl]-3H-1,3,4-oxadiazol-2-one|O=c1[nH]nc(C=Cc2ccc([N+](=O)[O-])o2)o1|16|223.14399999999995|1.0345|115.17|6|1|0.0|3|2|2|16|0|0.6132649508604023|0.5619634708152466|3.21501001380987|-1.1417077849085626|1|0|False|1|1
13277|10-methylacridin-10-ium-2,7-diamine|C[n+]1c2ccc(N)cc2cc2cc(N)ccc21|17|224.287|1.9819|55.92|2|2|0.0714285714285714|0|3|3|17|0|0.3483395143098433|0.3904707963806058|2.694507927994403|0.1329493405802882|1|0|True|1|1
13278|3-pyridin-3-ylchromen-2-one|O=c1oc2ccccc2cc1-c1cccnc1|17|223.231|2.8550000000000004|43.1|3|0|0.0|1|3|3|17|0|0.5955953536480754|0.3913355844215388|1.8777730433790167|-0.6479759107292294|1|0|False|1|1
13279|4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one|Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N|17|241.247|-1.2253799999999997|110.6|7|3|0.6|2|2|1|17|6|0.5979214123745736|0.2947910186749783|3.566450315652517|1.1019204230282296|1|0|False|1|1
13280|2-chloro-N-ethyl-N-(4-sulfamoylphenyl)acetamide|CCN(C(=O)CCl)c1ccc(S(N)(=O)=O)cc1|17|276.745|0.9257|80.47|3|1|0.3|4|1|1|17|0|0.8307647100507158|0.417156495908912|2.1334019664559403|-2.034784569011665|1|0|False|1|1
13283|4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline|Cc1cc(Cc2ccc(N)c(C)c2)ccc1N|17|226.323|3.0586400000000014|52.04|2|2|0.2|2|2|2|17|0|0.7731606081006568|0.397002620485312|1.9834387585999664|-0.2776545102373294|1|0|True|1|1
13284|N,N-dimethyl-4-(2-phenylethenyl)aniline|CN(C)c1ccc(C=Cc2ccccc2)cc1|17|223.319|3.923000000000002|3.24|1|0|0.125|3|2|2|17|0|0.7127170547742487|0.3129957456130769|1.66714727257839|-0.4556946123439118|1|0|True|1|1
13286|1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione|O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO|18|261.2339999999999|-3.851399999999997|126.69|9|3|0.6666666666666666|6|1|1|18|0|0.4809270956967134|0.2580379455579855|2.391334155903793|-0.2717311260999888|1|0|False|1|1
13287|6-chloro-3-pyridin-4-ylchromen-2-one|O=c1oc2ccc(Cl)cc2cc1-c1ccncc1|18|257.676|3.5084000000000017|43.1|3|0|0.0|1|3|3|18|0|0.6267392892776039|0.4074625326774728|2.0226399822049324|-0.801607695934828|1|0|False|1|1
13288|N-[(3-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide|O=C(NN=Cc1cccc(O)c1)c1ccncc1|18|241.25|1.5511|74.58|4|2|0.0|3|2|2|18|0|0.6320706376227808|0.6417448445759611|1.9897101005481288|-1.4228001512511996|1|0|False|1|1
13290|4-N-(3-methoxypropyl)-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|COCCCNc1nc(NC(C)C)nc(SC)n1|18|271.39|1.8622|71.96000000000001|7|2|0.7272727272727273|8|1|1|18|0|0.5520554592449197|0.426819421905549|2.5355557336842214|-1.4592812493191722|1|0|False|1|1
13291|1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride|CC(C)N=C(NOCc1ccccc1)NC(C)C|18|249.35800000000003|2.4702|45.650000000000006|2|2|0.5|5|1|1|18|0|0.4785427408117251|0.3235467388052864|2.4775680413765304|-0.6996935225473555|1|0|False|1|1
13292|1-phenylmethoxy-2,3-di(propan-2-yl)guanidine|CC(C)N=C(NOCc1ccccc1)NC(C)C|18|249.35800000000003|2.4702|45.650000000000006|2|2|0.5|5|1|1|18|0|0.4785427408117251|0.3235467388052864|2.4775680413765304|-0.6996935225473555|1|0|False|1|1
13293|N-[4-(2-phenylethenyl)phenyl]acetamide|CC(=O)Nc1ccc(C=Cc2ccccc2)cc1|18|237.302|3.815400000000002|29.1|1|1|0.0625|3|2|2|18|0|0.8078197267494154|0.3098993137934724|1.5680707514357015|-0.6174479528151889|1|0|False|1|1
13295|7-methoxy-4-pyridin-4-ylchromen-2-one|COc1ccc2c(-c3ccncc3)cc(=O)oc2c1|19|253.257|2.863600000000001|52.33|4|0|0.0666666666666666|2|3|3|19|0|0.6588371290076773|0.5290755816129997|1.978415097370672|-0.1692866828579999|1|0|False|1|1
13296|4-ethylsulfonylnaphthalene-1-sulfonamide|CCS(=O)(=O)c1ccc(S(N)(=O)=O)c2ccccc12|19|299.373|1.2808000000000002|94.29999999999998|4|1|0.1666666666666666|3|2|2|19|0|0.9233162039157315|0.6601918846223359|2.1092145543842467|-1.2768382683161104|1|0|False|1|1
13297|1-phenyldiazenylnaphthalen-2-ol|Oc1ccc2ccccc2c1N=Nc1ccccc1|19|248.285|4.9608000000000025|44.95|3|1|0.0|2|3|3|19|0|0.639788018341975|0.5237372849580862|2.0882714709970447|-0.3288029256247473|1|0|True|1|1
13298|N-hydroxy-N-[4-(2-phenylethenyl)phenyl]acetamide|CC(=O)N(O)c1ccc(C=Cc2ccccc2)cc1|19|253.301|3.5991000000000017|40.540000000000006|2|1|0.0625|3|2|2|19|0|0.5155420926684045|0.4100591997738128|2.1073002255758|-0.0174586254209157|1|0|False|1|1
13299|N-[4-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetamide|CC(=O)Nc1ccc(C=Cc2ccc(O)cc2)cc1|19|253.301|3.5210000000000017|49.33|2|2|0.0625|3|2|2|19|0|0.822112668627503|0.4367432559844965|1.7375617640373378|-0.2480342218777263|1|0|False|1|1
13302|N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide|CC(=O)N(c1ccccc1)c1cccc(C(F)(F)F)c1|20|279.261|4.390000000000002|20.31|1|0|0.1333333333333333|2|2|2|20|0|0.7979895816588027|0.2325900893252857|1.966470760426402|-1.3674847095621403|1|0|False|1|1
13304|3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N-methylpropan-1-amine|CNCCC=C1c2ccccc2CSc2ccccc21|20|281.424|4.333500000000004|12.03|2|1|0.2222222222222222|3|3|2|20|0|0.8402574945525153|0.3211971158634943|2.4580367862649712|-0.0376848822630699|1|0|False|1|1
13305|2-N,4-N-bis(3-methoxypropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine|COCCCNc1nc(NCCCOC)nc(SC)n1|20|301.416|1.4903000000000002|81.19|8|2|0.75|11|1|1|20|0|0.4698573863577686|0.2952497069961378|2.4778842164440693|-1.170121153756435|1|0|False|1|1
13307|1-cyclohexyl-5-phenyl-1,3-diazinane-2,4,6-trione|O=C1NC(=O)N(C2CCCCC2)C(=O)C1c1ccccc1|21|286.331|2.1813|66.48|3|1|0.4375|2|3|1|21|2|0.8473593878340989|0.3762930015862342|2.732674383659221|-0.4080889741435762|1|0|False|1|1
13309|3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1c2ccccc2CSc2ccccc21|21|298.475|3.348900000000002|4.44|1|1|0.3684210526315789|4|3|2|21|2|0.9067821078088611|0.425535283562252|3.679186035613824|-0.1255848583629713|1|0|False|1|1
13310|3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1c2ccccc2CSc2ccccc21|21|297.46700000000004|4.7660000000000045|3.24|2|0|0.3684210526315789|4|3|2|21|2|0.7997448061601015|0.4287068799906575|2.7818145349833063|-0.4903356567208283|1|0|False|1|1
13311|sodium;5,7-dinitro-8-oxidonaphthalene-2-sulfonate|O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)[O-])cc2c1[O-]|21|312.2150000000001|0.6338999999999997|166.54|8|0|0.0|3|2|2|21|0|0.4514367528977512|0.3461901771716421|3.365140683369233|-0.8720970215442763|1|0|False|1|1
13312|dimethyl-(4-oxo-3,3-diphenylhexyl)azanium;chloride|CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1|22|296.434|2.4864000000000006|21.51|1|1|0.35|7|2|2|22|0|0.8326983701883354|0.3324536507366848|3.013434771578817|0.0167191538905545|1|0|False|1|1
13314|7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21|22|335.1900000000001|3.1256000000000013|52.900000000000006|3|1|0.125|1|3|2|22|2|0.8705347056850515|0.5037821597257874|2.8177068820783724|-0.5193944240737909|1|0|False|1|1
13316|3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1c2ccccc2CSc2ccc(Br)cc21|22|376.36300000000006|5.528500000000005|3.24|2|0|0.3684210526315789|4|3|2|22|2|0.6904379787830437|0.4618700014258829|2.9278989555786428|-0.6663485740797905|0|0|False|1|1
13317|3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1c2ccccc2CSc2ccc(F)cc21|22|316.46500000000003|3.488000000000002|4.44|1|1|0.3684210526315789|4|3|2|22|2|0.9045578254598966|0.4339804643888437|3.7600506039302912|-0.5916180771368365|1|0|False|1|1
13318|3-(2-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1c2ccccc2CSc2ccc(F)cc21|22|315.45700000000005|4.9051000000000045|3.24|2|0|0.3684210526315789|4|3|2|22|2|0.7888248166756615|0.4369121389852206|2.8911670874467745|-0.9397892937511548|1|0|False|1|1
13319|2-(4-chlorophenyl)-2-(4-hydroxyiminonaphthalen-1-ylidene)acetonitrile|N#CC(=C1C=CC(=NO)c2ccccc21)c1ccc(Cl)cc1|22|306.752|4.5224800000000025|56.38|3|1|0.0|1|3|2|22|0|0.4781201910446225|0.4988843494438214|2.7177519286153284|-0.5076950605688683|1|0|True|1|1
13320|[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium;chloride|CC(CCc1ccccc1)[NH2+]C(C)C(O)c1ccc(O)cc1|22|300.422|2.3988000000000005|57.07000000000001|2|3|0.3684210526315789|7|2|2|22|6|0.7352243140850379|0.463711535574279|3.66558681912473|0.3379916097349635|1|0|False|1|1
13322|2-(3,3-diphenylpropoxy)guanidine;nitric acid|NC(N)=NOCCC(c1ccccc1)c1ccccc1|20|269.348|2.4136|73.63000000000001|2|2|0.1875|6|2|2|20|0|0.3658788396648783|0.5129944797057788|2.131918713163321|-0.21072434835128|1|0|False|1|1
13323|2-(3,3-diphenylpropoxy)guanidine|NC(N)=NOCCC(c1ccccc1)c1ccccc1|20|269.348|2.4136|73.63000000000001|2|2|0.1875|6|2|2|20|0|0.3658788396648783|0.5129944797057788|2.131918713163321|-0.21072434835128|1|0|False|1|1
13326|4-amino-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide|Cc1cc(NS(=O)(=O)c2ccc(N)cc2)n(-c2ccccc2)n1|23|328.39700000000005|2.563720000000001|90.01|5|2|0.0625|4|3|3|23|0|0.7202744553367937|0.8507962171789653|2.016504743388035|-1.9932657845984565|1|0|False|1|1
13329|1-(3-ethoxy-3-phenylpropyl)-4-(3-methylphenyl)piperazine|CCOC(CCN1CCN(c2cccc(C)c2)CC1)c1ccccc1|25|338.4950000000001|4.284920000000004|15.71|3|0|0.4545454545454545|7|3|2|25|2|0.7490777514868344|0.4040648082234893|2.4658598919221344|-1.08974249340396|1|0|False|1|1
13330|4,4-diphenyl-6-piperidin-1-ylheptan-3-one;hydrochloride|CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1|26|349.518|5.216300000000006|20.31|2|0|0.4583333333333333|7|3|2|26|2|0.683173316167686|0.3518660380246952|2.7475657911522493|-0.4225126770727463|0|0|False|1|1
13331|4,4-diphenyl-6-piperidin-1-ylheptan-3-one|CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1|26|349.518|5.216300000000006|20.31|2|0|0.4583333333333333|7|3|2|26|2|0.683173316167686|0.3518660380246952|2.7475657911522493|-0.4225126770727463|0|0|False|1|1
13333|1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol|COc1ccccc1N1CCN(CCCC(O)c2ccc(F)cc2)CC1|26|358.45700000000005|3.470100000000002|35.94|4|1|0.4285714285714285|7|3|2|26|2|0.8221552534405215|0.6855419191071552|2.383351021921481|-1.1002356494979462|1|0|False|1|1
13334|2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid|NC(Cc1ccc(Oc2ccc(N(CCCl)CCCl)cc2)cc1)C(=O)O|26|397.302|3.7173000000000025|75.79|4|2|0.3157894736842105|10|2|2|26|2|0.5980447066685084|0.6382585651324441|2.696236669972061|-0.1526420607701538|1|0|False|1|1
13335|disodium;2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid|O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21|28|422.3960000000001|1.6840000000000002|174.19|7|4|0.0|3|4|3|28|0|0.4610998813938984|0.403686128267592|2.95837900215254|0.0289517573132571|1|0|False|1|1
13336|2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene|O=[N+]([O-])c1cc(C(F)(F)F)ccc1SSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]|28|444.3340000000001|6.3400000000000025|86.28|6|0|0.1428571428571428|5|2|2|28|0|0.2315233561863286|0.6749708083245859|2.7174670041221223|-0.9257261156749644|0|0|False|1|1
13338|N,N-dimethyl-2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyloxy)ethanamine|CN(C)CCOC1Cc2ccccc2CCc2ccccc21|22|295.426|3.6472000000000016|12.47|2|0|0.4|4|3|2|22|2|0.8535122554508239|0.2901834954830728|2.62192570695227|-0.0760993850057227|1|0|False|1|1
13411|1,2,4,5-tetrachloro-3,6-dimethylbenzene|Cc1c(Cl)c(Cl)c(C)c(Cl)c1Cl|12|243.948|4.917040000000002|0.0|0|0|0.25|0|1|1|12|0|0.567975641073872|0.1684446109617488|2.42260781894122|-0.0524325008826416|1|0|False|1|1
13412|1,2,3,4,5-pentachloro-6-methylbenzene|Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|12|264.366|5.262020000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.4425567793160864|0.1720522360783986|2.3531189451658694|-0.0558830199350833|0|0|False|1|1
13418|1,1-dichloro-N-(4,6-dichloro-1,3,5-triazin-2-yl)methanimine|ClC(Cl)=Nc1nc(Cl)nc(Cl)n1|12|245.884|2.6434999999999995|51.03|4|0|0.0|1|1|1|12|0|0.7152106211039233|0.3117137249074891|3.345031946023222|-0.5544913902822417|1|0|False|1|1
13428|1,2,3,4-tetrachloro-5-nitrobenzene|O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl|13|260.891|4.2084|43.14|2|0|0.0|1|1|1|13|0|0.3286067216495468|0.2150679647507949|2.4016075821766574|-1.1481072532629462|1|0|False|1|1
13430|N-[(2-bromophenyl)methyl]-N-methylprop-2-yn-1-amine|C#CCN(C)Cc1ccccc1Br|13|238.128|2.514100000000001|3.24|1|0|0.2727272727272727|3|1|1|13|0|0.7311401160298798|0.2228346751991152|2.3083551346242093|-1.584224527311715|1|0|False|1|1
13434|1,3-bis(trichloromethyl)benzene|ClC(Cl)(Cl)c1cccc(C(Cl)(Cl)Cl)c1|14|312.838|5.340000000000002|0.0|0|0|0.25|0|1|1|14|0|0.5671938632902702|0.1811516209019327|2.7702498164613694|-0.4196484702478643|0|0|False|1|1
13435|2-[(4-chlorophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc(Cl)cc1|14|204.62000000000003|2.8394600000000008|72.3|4|0|0.1111111111111111|2|1|1|14|0|0.6951307773014944|0.3408253238473432|2.956700704035333|-0.887942818894793|1|0|True|1|1
13436|(phenyldisulfanyl)benzene|c1ccc(SSc2ccccc2)cc1|14|218.34600000000003|4.486000000000002|0.0|2|0|0.0|3|2|2|14|0|0.6963009038231919|0.3735544884730668|1.7992136315260137|-0.2659396982777928|1|0|False|1|1
13439|2-phenyl-1,3-benzothiazole|c1ccc(-c2nc3ccccc3s2)cc1|15|211.289|3.963300000000001|12.89|2|0|0.0|1|3|3|15|0|0.593310861464435|0.2405742972956796|1.499102349573148|-1.9568933815044065|1|0|False|1|1
13440|2,4,6-triethoxy-1,3,5-triazine|CCOc1nc(OCC)nc(OCC)n1|15|213.237|1.0677|66.36|6|0|0.6666666666666666|6|1|1|15|0|0.7037218260058046|0.378743110421821|2.3401545374448194|-0.6072906846391132|1|0|False|1|1
13441|1-(1,1-dioxothiolan-3-yl)-2-phenylhydrazine|O=S1(=O)CCC(NNc2ccccc2)C1|15|226.301|0.7901999999999997|58.2|4|2|0.4|3|2|1|15|2|0.7481567792011204|0.4273330230193303|2.7676419142313247|-1.9232192884896|1|0|False|1|1
13442|anilino-(1,1-dioxothiolan-3-yl)azanium;chloride|O=S1(=O)CCC([NH2+]Nc2ccccc2)C1|15|227.30900000000003|-0.2359999999999993|62.78|3|2|0.4|3|2|1|15|2|0.5533861271210034|0.3646002060536733|3.864727424070324|-1.3092913771492662|1|0|False|1|1
13443|1,5-dimethyl-4-nitroso-2-phenylpyrazol-3-one|Cc1c(N=O)c(=O)n(-c2ccccc2)n1C|16|217.22800000000004|1.88232|56.36|5|0|0.1818181818181818|2|2|2|16|0|0.7209789623551804|0.4823886817731881|2.343880992830849|-1.2914202642632062|1|0|False|1|1
13444|2-(dimethylamino)-2-naphthalen-1-ylacetonitrile|CN(C)C(C#N)c1cccc2ccccc12|16|210.28|2.9660800000000016|27.03|2|0|0.2142857142857142|2|2|2|16|2|0.7615747738784826|0.2744036937690534|2.657294623190767|-0.7000987505336562|1|0|False|1|1
13445|(2-oxo-1,2-diphenylethyl)azanium;chloride|[NH3+]C(C(=O)c1ccccc1)c1ccccc1|16|212.272|1.8525|44.71|1|1|0.0714285714285714|3|2|2|16|2|0.7752602688145477|0.3303358758958951|2.663112081384748|-0.2514354963145624|1|0|False|1|1
13446|2-amino-1,2-diphenylethanone|NC(C(=O)c1ccccc1)c1ccccc1|16|211.264|2.569300000000001|43.09|2|1|0.0714285714285714|3|2|2|16|2|0.7927540802871806|0.3956685007181856|2.0307913455987947|-0.1501950582120937|1|0|False|1|1
13447|2-nitro-4-phenylphenol|O=[N+]([O-])c1cc(-c2ccccc2)ccc1O|16|215.208|2.967400000000001|63.370000000000005|3|1|0.0|2|2|2|16|0|0.6182866860352763|0.4936048466983991|1.6590500138098694|-0.6752127996846875|1|0|False|1|1
13448|2-[(4-bromophenyl)iminomethyl]phenol|Oc1ccccc1C=Nc1ccc(Br)cc1|16|276.133|3.905300000000002|32.59|2|1|0.0|2|2|2|16|0|0.8286835449436656|0.3682733316693805|2.059447472003852|-0.9595785145633812|1|0|False|1|1
13449|2-(2-chlorophenoxy)-4,6-difluoro-1,3,5-triazine|Fc1nc(F)nc(Oc2ccccc2Cl)n1|16|243.6|2.5955000000000004|47.900000000000006|4|0|0.0|2|2|2|16|0|0.8134361096964641|0.4646595236694602|2.4694438599637163|-1.1972150638349874|1|0|False|1|1
13450|2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)(C)C)nc(SC)n1|16|241.364|2.2357|62.73|6|2|0.7|4|1|1|16|0|0.788246002039414|0.4620238634645263|2.695621820607723|-1.523930037371481|1|0|False|1|1
13451|1-cyclohexyl-3-phenylurea|O=C(Nc1ccccc1)NC1CCCCC1|16|218.2999999999999|3.1408000000000023|41.13|1|2|0.4615384615384615|2|2|1|16|0|0.7862837614406719|0.2192471178237918|1.5025380007165818|-1.455838277857344|1|0|False|1|1
13452|4-phenylbuta-1,3-dienylbenzene|C(C=Cc1ccccc1)=Cc1ccccc1|16|206.288|4.413200000000003|0.0|0|0|0.0|3|2|2|16|0|0.6522763504861812|0.2772419249634367|1.6546575112236628|0.1939918200954563|1|0|False|1|1
13453|1,5-bis(furan-2-yl)penta-1,4-dien-3-one|O=C(C=Cc1ccco1)C=Cc1ccco1|16|214.22|3.168300000000002|43.35|3|0|0.0|4|2|2|16|0|0.733960213886932|0.4328642049559766|2.57696124130578|-0.2514344987040937|1|0|False|1|1
13455|2,3,5,6-tetrachloro-4-methoxycarbonylbenzoic acid|COC(=O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl|17|317.9390000000001|3.785000000000001|63.60000000000001|3|1|0.1111111111111111|2|1|1|17|0|0.6655972943665535|0.3911365128373549|2.4541084423056727|0.0472064361516647|1|0|False|1|1
13458|1-butan-2-yl-3-(4-fluorophenyl)sulfonylurea|CCC(C)NC(=O)NS(=O)(=O)c1ccc(F)cc1|18|274.31699999999995|1.6121000000000003|75.27000000000001|3|2|0.3636363636363636|4|1|1|18|2|0.8755507986593208|0.4280183472650573|2.3406127276805044|-1.8410327663537949|1|0|False|1|1
13462|3-nitrofluoranthene|O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2|19|247.253|4.395400000000002|43.14|2|0|0.0|1|4|3|19|0|0.3694241473751901|0.3297644438072177|1.9432911812867548|-0.7278088567716736|1|0|False|1|1
13463|2-(6-aminopurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol|Nc1ncnc2c1ncn2C1OC(CCl)C(O)C1O|19|285.691|-0.7335000000000007|119.31000000000002|8|3|0.5|2|3|2|19|8|0.6220801192168871|0.3779210502683011|3.729296525725624|0.9087015389545736|1|0|False|1|1
13464|4,4-diphenylbut-3-enyl(dimethyl)azanium;chloride|C[NH+](C)CCC=C(c1ccccc1)c1ccccc1|19|252.38100000000003|2.6529000000000007|4.44|0|1|0.2222222222222222|5|2|2|19|0|0.8342183542613542|0.3715979098906836|2.802475237230812|0.1811655128912158|1|0|False|1|1
13465|N,N-dimethyl-4,4-diphenylbut-3-en-1-amine|CN(C)CCC=C(c1ccccc1)c1ccccc1|19|251.373|4.070000000000003|3.24|1|0|0.2222222222222222|5|2|2|19|0|0.7739811098520699|0.348476495795859|1.87546768478326|-0.1429817063369947|1|0|False|1|1
13468|methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium;chloride|C[NH2+]CCC=C1c2ccccc2CCc2ccccc21|20|264.392|2.800200000000001|16.61|0|1|0.2631578947368421|3|3|2|20|0|0.8210461717980422|0.2524967057079543|2.9195361343744874|0.104323324182955|1|0|True|1|1
13470|4-(3-chlorophenyl)-N,N-dimethyl-4-phenylbut-3-en-1-amine|CN(C)CCC=C(c1ccccc1)c1cccc(Cl)c1|20|285.818|4.723400000000004|3.24|1|0|0.2222222222222222|5|2|2|20|0|0.7679765465777069|0.3618360156075121|2.020647779197104|-0.598118982835995|1|0|False|1|1
13474|dimethyl-[4-(3-methylsulfanylphenyl)-4-phenylbut-3-enyl]azanium;chloride|CSc1cccc(C(=CCC[NH+](C)C)c2ccccc2)c1|21|298.475|3.3748000000000022|4.44|1|1|0.2631578947368421|6|2|2|21|0|0.8011942629213207|0.4398451686964439|3.0584997742783235|-0.3203535537779476|1|0|False|1|1
13475|N,N-dimethyl-4-(3-methylsulfanylphenyl)-4-phenylbut-3-en-1-amine|CSc1cccc(C(=CCCN(C)C)c2ccccc2)c1|21|297.467|4.7919000000000045|3.24|2|0|0.2631578947368421|6|2|2|21|0|0.7051298913675508|0.4430619858889412|2.2087428512014|-0.6136296092701381|1|0|False|1|1
13476|N,N-dimethyl-4-(2-quinolin-4-ylethenyl)aniline|CN(C)c1ccc(C=Cc2ccnc3ccccc23)cc1|21|274.367|4.471200000000003|16.130000000000003|2|0|0.1052631578947368|3|3|3|21|0|0.7001570595752046|0.3135409587059097|2.0067220567499486|-0.6215207736981762|1|0|True|1|1
13482|2-(2-chloro-2,2-diphenylacetyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)C(Cl)(c1ccccc1)c1ccccc1|24|346.87800000000004|2.6369000000000007|30.74|2|1|0.35|8|2|2|24|0|0.5881578911287627|0.4403647681340903|3.216241175030742|-0.2003801991612333|1|0|False|1|1
13484|2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium;chloride|CCCCSc1ccc(C(SCC[NH+](C)C)c2ccccc2)cc1|24|360.612|4.545900000000004|4.44|2|1|0.4285714285714285|10|2|2|24|2|0.4896670154337629|0.4308299872294709|3.470869654173592|-0.6750430976120375|1|0|False|1|1
13486|3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide|CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21|25|365.547|5.6955000000000044|7.12|3|0|0.1904761904761904|4|4|3|25|0|0.5479123726483272|0.3460799154958057|2.852275893710889|-1.0803643983414355|0|0|True|1|1
13487|3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole|CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21|25|365.547|5.6955000000000044|7.12|3|0|0.1904761904761904|4|4|3|25|0|0.5479123726483272|0.3460799154958057|2.852275893710889|-1.0803643983414355|0|0|True|1|1
13488|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-(5-phenyl-1,2-oxazol-3-yl)ethyl]azanium|C[NH+](C)CCc1cc(-c2ccccc2)on1|16|217.29200000000003|1.0286000000000002|30.47|2|1|0.3076923076923077|4|2|2|16|0|0.8288127888278011|0.3746519173024195|3.157185599094152|-1.1499277911705124|1|0|False|1|1
13489|N,N-dimethyl-2-(5-phenyl-1,2-oxazol-3-yl)ethanamine|CN(C)CCc1cc(-c2ccccc2)on1|16|216.284|2.4457000000000004|29.270000000000003|3|0|0.3076923076923077|4|2|2|16|0|0.7857622625525434|0.39050338604956|1.9819060004319449|-1.5144439714845126|1|0|False|1|1
13491|1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinolin-2-ium;chloride|CCOc1ccc(CC2=[NH+]CCc3cc(OCC)c(OCC)cc32)cc1OCC|29|398.5230000000002|2.9499000000000004|50.890000000000015|4|1|0.4583333333333333|10|3|2|29|0|0.6686131278050922|0.5918504913900674|3.0084000466370746|-0.023841176746193|1|0|False|1|1
13492|1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline|CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC|29|397.51500000000016|4.869300000000004|49.28|5|0|0.4583333333333333|10|3|2|29|0|0.5738997146644126|0.5131582672701982|2.468728684264507|0.0971657171031172|1|0|False|1|1
13493|2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine|CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1|29|396.4910000000002|4.275800000000004|73.42999999999999|6|0|0.4090909090909091|10|3|3|29|0|0.3777906414244424|0.5633267329314152|2.2869731766807|-1.886463351899545|1|0|False|1|1
13494|N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide|NC(N)=NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1|29|398.4230000000001|1.385500000000001|165.74|5|4|0.2105263157894736|9|2|2|29|2|0.1636757186181745|0.4161833157955173|2.516024402696994|-0.6628614794173929|0|0|False|1|1
13495|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(5-phenyl-1,2-oxazol-3-yl)ethyl]azanium|CC[NH+](CC)CCc1cc(-c2ccccc2)on1|18|245.346|1.8088|30.47|2|1|0.4|6|2|2|18|0|0.8410656849441888|0.4049676137669682|3.2992979703706125|-1.0921996292804552|1|0|False|1|1
13496|N,N-diethyl-2-(5-phenyl-1,2-oxazol-3-yl)ethanamine|CCN(CC)CCc1cc(-c2ccccc2)on1|18|244.338|3.225900000000002|29.270000000000003|3|0|0.4|6|2|2|18|0|0.7809576879830931|0.4185023577677244|2.0461038875303768|-1.7675497864398997|1|0|False|1|1
13497|N,N-dimethyl-2-(1-methylpyrrolidin-3-yl)-2,2-diphenylacetamide|CN1CCC(C(C(=O)N(C)C)(c2ccccc2)c2ccccc2)C1|24|322.45200000000006|3.012600000000001|23.550000000000004|2|0|0.3809523809523809|4|3|2|24|2|0.8637593036036715|0.3413030137378496|2.832473431470463|-0.5163506495186998|1|0|False|1|1
13498|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-phenyl-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole|c1ccc(-c2cc(CC[NH+]3CCCCC3)on2)cc1|19|257.3569999999999|1.9529|30.47|2|1|0.4375|4|3|2|19|0|0.9072500334757646|0.3979006596437142|3.4704392269253272|-0.9794078490085368|1|0|False|1|1
13499|3-phenyl-5-(2-piperidin-1-ylethyl)-1,2-oxazole|c1ccc(-c2cc(CCN3CCCCC3)on2)cc1|19|256.34899999999993|3.370000000000002|29.270000000000003|3|0|0.4375|4|3|2|19|0|0.8395713492333678|0.4105547418282123|1.9475857856297816|-1.5536705958229582|1|0|False|1|1
13501|6,7-dimethoxy-3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one|COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C|30|413.4260000000003|2.881800000000001|75.69000000000001|8|0|0.4090909090909091|4|5|2|30|4|0.7086818239336454|0.5066897255700222|3.5529000234360035|1.33640808491615|1|0|False|1|1
13620|5-bromo-1-methyl-4-nitroimidazole|Cn1cnc([N+](=O)[O-])c1Br|10|205.999|1.0907999999999998|60.96|4|0|0.25|1|1|1|10|0|0.5098696140173562|0.3031121432508384|3.178135047148885|-1.47996889703798|1|0|False|1|1
13636|2,3,5,6-tetrachlorophenol|Oc1c(Cl)c(Cl)cc(Cl)c1Cl|11|231.893|4.0058|20.23|1|1|0.0|0|1|1|11|0|0.6695808979155974|0.1660482001531736|2.375106380253275|0.0365572768270818|1|0|False|1|1
13646|2-chloroethylsulfonylbenzene|O=S(=O)(CCCl)c1ccccc1|12|204.67800000000005|1.6991|34.14|2|0|0.25|3|1|1|12|0|0.7028133728692975|0.2170314270338967|1.859726176792453|-1.472923328177575|1|0|False|1|1
13647|1,2,3,5-tetrachloro-4-methoxybenzene|COc1c(Cl)cc(Cl)c(Cl)c1Cl|12|245.92|4.308800000000001|9.23|1|0|0.1428571428571428|1|1|1|12|0|0.5294217193137459|0.1228603122883855|2.143019973318508|-0.496575096934825|1|0|False|1|1
13649|1,2,3,4-tetrachloro-5-methoxybenzene|COc1cc(Cl)c(Cl)c(Cl)c1Cl|12|245.92|4.308800000000001|9.23|1|0|0.1428571428571428|1|1|1|12|0|0.529421719313746|0.1228603122883855|2.113192678033148|-0.386699986506325|1|0|False|1|1
13675|[ethoxy(ethyl)phosphoryl]sulfanylbenzene|CCOP(=O)(CC)Sc1ccccc1|14|230.269|4.028200000000003|26.3|3|0|0.4|5|1|1|14|2|0.714242550420962|0.2832981433020006|3.194679514599663|-0.3820804232495571|1|0|False|1|1
13677|1,2,3,4-tetrachloro-5,6-dimethoxybenzene|COc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC|14|275.946|4.317400000000001|18.46|2|0|0.25|2|1|1|14|0|0.5912541230745718|0.1923178670968379|2.3048135280472533|0.0588017709097142|1|0|False|1|1
13678|1,2,4,5-tetrachloro-3,6-dimethoxybenzene|COc1c(Cl)c(Cl)c(OC)c(Cl)c1Cl|14|275.946|4.317400000000001|18.46|2|0|0.25|2|1|1|14|0|0.7487761812484274|0.1923178670968379|2.340799345811728|0.0459130194110928|1|0|False|1|1
13679|benzenesulfinylbenzene|O=S(c1ccccc1)c1ccccc1|14|202.278|2.853300000000001|17.07|1|0|0.0|2|2|2|14|0|0.7314977186859931|0.205267247935924|1.9567725181499256|-0.3166792384980714|1|0|False|1|1
13681|2-chloro-4,6-dinitrophenol|O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1|14|218.552|1.862|106.51000000000002|5|1|0.0|2|1|1|14|0|0.6021769211848343|0.4062345184067177|2.2712998164613687|-1.1788531376599356|1|0|False|1|1
13694|9-chlorophenanthrene|Clc1cc2ccccc2c2ccccc12|15|212.679|4.6464000000000025|0.0|0|0|0.0|0|3|3|15|0|0.476239910717608|0.2534998039984939|1.562730321601121|-0.5085904642266267|1|0|False|1|1
13700|2-octylphenol|CCCCCCCCc1ccccc1O|15|206.32900000000004|4.295200000000005|20.23|1|1|0.5714285714285714|7|1|1|15|0|0.65954269739969|0.2132623560425832|1.6415796304318242|0.4862994461149134|1|0|False|1|1
13701|[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(O)c1ccc(O)c(O)c1|15|212.269|0.103|77.30000000000001|3|4|0.4545454545454545|4|1|1|15|2|0.5346782625645278|0.2729192572743431|3.85212734356943|0.6426407367364401|1|0|True|1|1
13702|1-chloro-3-phenylmethoxybenzene|Clc1cccc(OCc2ccccc2)c1|15|218.683|3.919000000000002|9.23|1|0|0.0769230769230769|3|2|2|15|0|0.7589532326114423|0.1956775660639405|1.2894733285941251|-1.2389008270680728|1|0|False|1|1
13703|2-methyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|15|329.829|3.83342|38.67|3|0|0.5|0|1|1|15|0|0.6788729731188896|0.2638670655838373|3.305442025686508|-0.6135669002527133|1|0|False|1|1
13704|2-methyl-4-prop-2-enoxy-6-(trichloromethyl)-1,3,5-triazine|C=CCOc1nc(C)nc(C(Cl)(Cl)Cl)n1|15|268.531|2.5715200000000005|47.900000000000006|4|0|0.375|3|1|1|15|0|0.6243120119036716|0.3645964858952386|3.092835426496224|-0.9015675382035798|1|0|False|1|1
13706|(2S)-2-amino-3-(4-nitrophenyl)propanoic acid|NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O|15|210.189|0.5492000000000001|106.46|4|2|0.2222222222222222|4|1|1|15|2|0.5570280226565173|0.4364377726361462|2.2156158051078894|-0.2806966434121399|1|0|False|1|1
13709|3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one|COc1nn(CSP(=S)(OC)OC)c(=O)s1|16|302.339|1.5214|62.580000000000005|9|0|0.6666666666666666|6|1|1|16|0|0.7382295257339834|0.2858158836622372|3.969979960142608|-0.7525336192396624|1|0|False|1|1
13710|3-methoxydibenzofuran-2-amine|COc1cc2oc3ccccc3c2cc1N|16|213.236|3.176800000000001|48.39|3|1|0.0769230769230769|1|3|3|16|0|0.6313796027202825|0.4770056945561509|1.953801318157696|0.0521902238467437|1|0|False|1|1
13711|4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1|16|227.22|-1.5338000000000005|110.6|7|3|0.5555555555555556|2|2|1|16|6|0.5647672953813633|0.2891400629365037|3.5062479738304058|1.5086445349458937|1|0|False|1|1
13712|1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1|16|228.204|-1.8226999999999995|104.55|6|3|0.5555555555555556|2|2|1|16|6|0.552382719533219|0.3288108934357592|3.457553568236001|1.247112165436718|1|0|False|1|1
13713|acridine-3,9-diamine|Nc1ccc2c(N)c3ccccc3nc2c1|16|209.25200000000004|2.5524000000000004|64.93|3|2|0.0|0|3|3|16|0|0.4414472626928828|0.4876638558983603|1.9485578398968268|-0.5062871776974125|1|0|True|1|1
13714|(1,2-dichloro-2-phenylethenyl)benzene|ClC(=C(Cl)c1ccccc1)c1ccccc1|16|249.14000000000004|4.990000000000004|0.0|0|0|0.0|2|2|2|16|0|0.657460632373452|0.2681753205453712|1.907313698514633|-0.2421988148597562|1|0|False|1|1
13716|dimethyl-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]azanium;chloride|C[NH+](C)CCc1cc(-c2ccccc2)no1|16|217.29200000000003|1.0286000000000002|30.47|2|1|0.3076923076923077|4|2|2|16|0|0.8288127888278011|0.3746519173024195|3.126877572338299|-1.0847230573554312|1|0|False|1|1
13717|N,N-dimethyl-2-(3-phenyl-1,2-oxazol-5-yl)ethanamine|CN(C)CCc1cc(-c2ccccc2)no1|16|216.284|2.4457000000000004|29.270000000000003|3|0|0.3076923076923077|4|2|2|16|0|0.7857622625525434|0.39050338604956|1.9986688766861231|-1.3150739410810566|1|0|False|1|1
13718|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylethanamine|CCN(CC)CC1COc2ccccc2O1|16|221.3|2.1682|21.700000000000003|3|0|0.5384615384615384|4|2|1|16|2|0.7774478285370681|0.2588382776231387|2.551000375699129|-0.6178470133971812|1|0|False|1|1
13719|4-methyl-2-phenyldiazenylphenol|Cc1ccc(O)c(N=Nc2ccccc2)c1|16|212.25200000000004|4.1160200000000025|44.95|3|1|0.0769230769230769|2|2|2|16|0|0.7476120863997842|0.4584868696255571|2.1182394452479976|-0.7904092026278062|1|0|True|1|1
13720|1-nitro-4-phenylsulfanylbenzene|O=[N+]([O-])c1ccc(Sc2ccccc2)cc1|16|231.276|3.746000000000002|43.14|3|0|0.0|3|2|2|16|0|0.5965279185654896|0.4185488147771535|1.7246023215021786|-1.4037805767725624|1|0|False|1|1
13723|N-[(4-chlorophenyl)sulfanylmethyl]-N-methylaniline|CN(CSc1ccc(Cl)cc1)c1ccccc1|17|263.793|4.526000000000003|3.24|2|0|0.1428571428571428|4|2|2|17|0|0.5891376808608445|0.4131234949053338|2.0895453887479345|-1.3519520915707|1|0|False|1|1
13725|2-(2-bromoethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(CCBr)nc(C(Cl)(Cl)Cl)n1|17|422.752|4.462400000000001|38.67|3|0|0.5714285714285714|2|1|1|17|0|0.6604316956804249|0.3189067001250866|3.5351742741482486|-0.5284498940727764|1|0|False|1|1
13726|4-(3,5-dichloro-4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one|O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1|17|268.099|3.466600000000001|49.66|3|1|0.0|1|2|1|17|0|0.7926119839077119|0.3279611655549865|2.8389160090091323|-0.1796530383670058|1|0|True|1|1
13727|1-(1-phenylcyclohexyl)piperidin-1-ium;chloride|c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1|18|244.402|2.9148000000000014|4.44|0|1|0.6470588235294118|2|3|1|18|0|0.8156953412118996|0.2241052467567567|3.624859015735504|0.0951182742530722|1|0|False|1|1
13728|N,N-dimethyl-2,2-diphenylacetamide|CN(C)C(=O)C(c1ccccc1)c1ccccc1|18|239.318|2.9067000000000016|20.31|1|0|0.1875|3|2|2|18|0|0.8061469513152792|0.239099746466754|1.6937701771231364|-0.7041875690783219|1|0|False|1|1
13730|(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol|Nc1ncnc2c1ncn2C1CC(O)C(CO)O1|18|251.246|-0.9508000000000004|119.31000000000002|8|3|0.5|2|3|2|18|6|0.628993302830891|0.3627512962577999|3.4841962284641177|1.0509928850136443|1|0|False|1|1
13731|3-(1-oxidopyridin-1-ium-3-yl)chromen-2-one|O=c1oc2ccccc2cc1-c1ccc[n+]([O-])c1|18|239.23|2.0933999999999995|57.150000000000006|3|0|0.0|1|3|3|18|0|0.3709393969028426|0.4223956918747535|2.4238882070570043|-0.48232073351555|1|0|False|1|1
13732|6-bromo-3-pyridin-2-ylchromen-2-one|O=c1oc2ccc(Br)cc2cc1-c1ccccn1|18|302.12699999999995|3.6175000000000015|43.1|3|0|0.0|1|3|3|18|0|0.6448277008603986|0.4275064623470863|2.06708879877298|-0.9239891808666612|1|0|False|1|1
13733|N-(butan-2-ylideneamino)-2,4-dinitroaniline|CCC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|18|252.23|2.7008|110.67000000000002|6|1|0.3|5|1|1|18|0|0.4916049976705537|0.4603771960727186|2.420224079838068|-1.6231521690615998|1|0|False|1|1
13734|dimethyl-[2-[pyridin-2-yl(thiophen-3-ylmethyl)amino]ethyl]azanium;chloride|C[NH+](C)CCN(Cc1ccsc1)c1ccccn1|18|262.40200000000004|1.2942000000000005|20.57|3|1|0.3571428571428571|6|2|2|18|0|0.8466650627210051|0.4581456363003098|3.4058601005481286|-1.969716603250828|1|0|False|1|1
13735|(7-aminophenothiazin-3-ylidene)-dimethylazanium;chloride|C[N+](C)=c1ccc2nc3ccc(N)cc3sc-2c1|18|256.354|2.0151|41.92|3|1|0.1428571428571428|0|3|1|18|0|0.3796767065214474|0.2933669454746383|2.735152982553002|-1.292059354070478|1|0|False|1|1
13736|(7-aminophenothiazin-3-ylidene)-dimethylazanium|C[N+](C)=c1ccc2nc3ccc(N)cc3sc-2c1|18|256.354|2.0151|41.92|3|1|0.1428571428571428|0|3|1|18|0|0.3796767065214474|0.2933669454746383|2.735152982553002|-1.292059354070478|1|0|False|1|1
13737|2-(4-phenylphenyl)butanoic acid|CCC(C(=O)O)c1ccc(-c2ccccc2)cc1|18|240.302|3.931800000000002|37.3|1|1|0.1875|4|2|2|18|2|0.8786652552116517|0.3485013023729537|2.034473248042495|-0.2606238968247999|1|0|False|1|1
13738|N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine|CCN(CC)CCc1nc(-c2ccccc2)no1|18|245.326|2.6209000000000007|42.16|4|0|0.4285714285714285|6|2|2|18|0|0.7842417532314488|0.5304580660706869|1.9630189762877723|-2.116449132893884|1|0|False|1|1
13740|benzyl-dimethyl-octylazanium;chloride|CCCCCCCC[N+](C)(C)Cc1ccccc1|18|248.43400000000003|4.623500000000004|0.0|0|0|0.6470588235294118|9|1|1|18|0|0.441576777305706|0.191697904201802|2.0806290006525483|0.2369723232182277|1|0|False|1|1
13741|benzyl-dimethyl-octylazanium|CCCCCCCC[N+](C)(C)Cc1ccccc1|18|248.43400000000003|4.623500000000004|0.0|0|0|0.6470588235294118|9|1|1|18|0|0.441576777305706|0.191697904201802|2.0806290006525483|0.2369723232182277|1|0|False|1|1
13742|2,4,6-tris(2-chloroethoxy)-1,3,5-triazine|ClCCOc1nc(OCCCl)nc(OCCCl)n1|18|316.57199999999995|1.7243999999999997|66.36|6|0|0.6666666666666666|9|1|1|18|0|0.6463727972097222|0.3669005105939444|2.915037125288628|-0.5076494727927667|1|0|False|1|1
13746|3-(dimethoxyphosphorylsulfanylmethyl)-1,2,3-benzotriazin-4-one|COP(=O)(OC)SCn1nnc2ccccc2c1=O|19|301.26400000000007|1.8831|83.31|8|0|0.3|5|2|2|19|0|0.7795378204921295|0.4636123768829584|2.9156257214635595|-1.2574015417332949|1|0|False|1|1
13748|2,4-dinitro-N-phenylaniline|O=[N+]([O-])c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1|19|259.221|3.2466000000000017|98.31|5|1|0.0|4|2|2|19|0|0.6707373025148469|0.7043600278776095|1.8127194805346785|-1.5572747649601055|1|0|False|1|1
13750|2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid|CCOC(=O)C=C(C)NC(C(=O)O)c1ccccc1|19|263.293|1.8688|75.63|4|2|0.2857142857142857|6|1|1|19|2|0.6050149869347172|0.5099918899436319|2.6004514227279003|-0.2415007451056105|1|0|False|1|1
13751|N'-benzyl-N,N-dimethyl-N'-phenylethane-1,2-diamine|CN(C)CCN(Cc1ccccc1)c1ccccc1|19|254.37700000000004|3.254800000000002|6.48|2|0|0.2941176470588235|6|2|2|19|0|0.7804840569145676|0.2140115168479046|1.7100162162517891|-1.0349492961951523|1|0|False|1|1
13752|3-methyl-5-[(4-nitrophenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one|CN1C(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)SC1=S|19|296.333|2.494700000000001|88.17|7|0|0.2|3|2|1|19|2|0.3698792206320404|0.3463610682858921|3.5135413635563024|-1.1713463244065476|1|0|True|1|1
13755|4-amino-N-(6-ethoxypyridazin-3-yl)benzenesulfonamide|CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1|20|294.336|1.2582999999999998|107.2|6|2|0.1666666666666666|5|2|2|20|0|0.8037734822248614|0.679218047094321|2.163871015171658|-1.9056335993237248|1|0|False|1|1
13756|7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-one|O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1|20|286.718|1.3475|52.900000000000006|3|1|0.0666666666666666|1|3|2|20|0|0.8608432096663471|0.4677427074569056|2.659674499844879|-0.4479486493913001|1|0|False|1|1
13757|7,9-dimethylbenzo[c]acridine|Cc1ccc2nc3c(ccc4ccccc43)c(C)c2c1|20|257.336|5.158040000000003|12.89|1|0|0.1052631578947368|0|4|4|20|0|0.3130929426158615|0.179170548290154|1.9434248139590764|-0.5490650675714|0|0|False|1|1
13758|2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium;chloride|CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C|20|280.388|1.5670199999999996|39.97|3|1|0.5625|6|1|1|20|0|0.6349375400555829|0.3890092336304611|3.260287058091002|0.15100099379337|1|0|False|1|1
13759|N-(3-methylphenyl)-2,4-dinitroaniline|Cc1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1|20|273.248|3.5550200000000025|98.31|5|1|0.0769230769230769|4|2|2|20|0|0.677913353624561|0.7163128079213583|1.9274195716152145|-1.8024481361896405|1|0|False|1|1
13760|2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole|c1ccc2sc(CCc3nc4ccccc4s3)nc2c1|20|296.42|4.691200000000003|25.78|4|0|0.125|3|4|4|20|0|0.5478236025127305|0.4483118971516759|2.063841949237592|-1.335724410662205|1|0|False|1|1
13761|3-(diethylamino)-N-(5-ethyl-2-fluorophenyl)butanamide|CCc1ccc(F)c(NC(=O)CC(C)N(CC)CC)c1|20|280.38699999999994|3.4470000000000027|32.34|2|1|0.5625|7|1|1|20|2|0.8294247253343273|0.3068271388332214|2.61337784066977|-1.7023897399729155|1|0|False|1|1
13762|benzyl-decyl-dimethylazanium;chloride|CCCCCCCCCC[N+](C)(C)Cc1ccccc1|20|276.488|5.403700000000006|0.0|0|0|0.6842105263157895|11|1|1|20|0|0.3746221910036296|0.1709369781534932|2.0954388723145154|0.213275090896405|0|0|False|1|1
13763|benzyl-decyl-dimethylazanium|CCCCCCCCCC[N+](C)(C)Cc1ccccc1|20|276.488|5.403700000000006|0.0|0|0|0.6842105263157895|11|1|1|20|0|0.3746221910036296|0.1709369781534932|2.0954388723145154|0.213275090896405|0|0|False|1|1
13764|4-hydroxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide|O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1|20|275.22|1.6573|117.97|6|2|0.0|4|2|2|20|0|0.499387662026941|0.6383304739557023|2.230564971215612|-1.63458017725865|1|0|False|1|1
13767|7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol|Cc1c2c(cc3ccccc13)-c1ccccc1C(O)C2O|21|276.335|3.895620000000004|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6535691988042286|0.3872759136167401|3.0301307423517017|0.496430800999419|1|0|False|1|1
13770|1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride|CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1|22|287.4060000000001|4.697900000000004|3.24|1|0|0.238095238095238|0|4|2|22|0|0.5791645622326819|0.2774816728184962|2.38400548736427|0.2647930226695863|1|0|False|1|1
13771|1,7-diphenylnaphthalene|c1ccc(-c2ccc3cccc(-c4ccccc4)c3c2)cc1|22|280.37|6.173800000000004|0.0|0|0|0.0|2|4|4|22|0|0.4114118234292624|0.2695642297785544|1.5010492313126311|-0.1459388281019727|0|0|False|1|1
13772|4,4-diphenyl-1-pyrrolidin-1-ium-1-ylbutan-2-one;chloride|O=C(CC(c1ccccc1)c1ccccc1)C[NH+]1CCCC1|22|294.4180000000001|2.4564000000000004|21.51|1|1|0.35|6|3|2|22|0|0.8681344263881978|0.3323097383018901|3.19500028026368|-0.037147415269959|1|0|False|1|1
13773|4,4-diphenyl-1-pyrrolidin-1-ylbutan-2-one|O=C(CC(c1ccccc1)c1ccccc1)CN1CCCC1|22|293.4100000000001|3.8735000000000026|20.31|2|0|0.35|6|3|2|22|0|0.8054771694879461|0.3327348414994032|1.9124651323346848|-0.5510904193785044|1|0|False|1|1
13774|2,4-dinitro-N-(4-nitrophenyl)aniline|O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1|22|304.218|3.1548000000000007|141.45000000000002|7|1|0.0|5|2|2|22|0|0.6597889625869416|0.5669933204259086|2.034212587955988|-1.3499121258099545|1|0|False|1|1
13775|2,4-dinitro-N-(3-nitrophenyl)aniline|O=[N+]([O-])c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1|22|304.218|3.1548000000000016|141.45000000000002|7|1|0.0|5|2|2|22|0|0.6597889625869416|0.5669933204259086|2.0862995110329106|-1.4558719403502278|1|0|False|1|1
13784|4,4-diphenyl-1-piperidin-1-ium-1-ylbutan-2-one;chloride|O=C(CC(c1ccccc1)c1ccccc1)C[NH+]1CCCCC1|23|308.44500000000016|2.8465000000000007|21.51|1|1|0.3809523809523809|6|3|2|23|0|0.8704869668522819|0.3386443974800057|3.156861944919536|-0.0506596789973086|1|0|False|1|1
13785|4,4-diphenyl-1-piperidin-1-ylbutan-2-one|O=C(CC(c1ccccc1)c1ccccc1)CN1CCCCC1|23|307.4370000000001|4.263600000000003|20.31|2|0|0.3809523809523809|6|3|2|23|0|0.7943581607611229|0.3380328403264134|1.9309092299874104|-0.5422573351011346|1|0|False|1|1
13786|1-morpholin-4-ium-4-yl-4,4-diphenylbutan-2-one;chloride|O=C(CC(c1ccccc1)c1ccccc1)C[NH+]1CCOCC1|23|310.41700000000014|1.6927999999999994|30.74|2|1|0.35|6|3|2|23|0|0.880139896537944|0.4343993304215288|3.2053580987656893|-0.1871785832249999|1|0|False|1|1
13787|1-morpholin-4-yl-4,4-diphenylbutan-2-one|O=C(CC(c1ccccc1)c1ccccc1)CN1CCOCC1|23|309.4090000000001|3.109900000000001|29.540000000000003|3|0|0.35|6|3|2|23|0|0.8209696849429463|0.4495291381135337|1.9975886417521127|-0.7455653853478693|1|0|False|1|1
13788|calcium;3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O|23|334.39700000000005|0.8607999999999998|86.71000000000001|4|2|0.4375|4|3|1|23|6|0.7977632704521287|0.5183390095399674|3.200273387340024|0.3406927916463306|1|0|False|1|1
13792|2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid|Nc1ncnc2c1ncn2C1OC(CSCCC(N)C(=O)O)C(O)C1O|26|384.41800000000006|-1.4370999999999985|182.63|11|5|0.5714285714285714|7|3|2|26|10|0.3524104766503097|0.1706266479700945|3.9878562207640913|0.8322716321994499|0|0|False|1|1
13793|1,3,5-trichloro-2,4,6-triphenyl-1,3,5,2,4,6-triazatriborinane|ClN1B(c2ccccc2)N(Cl)B(c2ccccc2)N(Cl)B1c1ccccc1|27|412.13400000000007|2.5536000000000003|9.72|3|0|0.0|3|4|3|27|0|0.4840256219526324|0.3832232562330762|3.324311452560334|-0.128437229650374|1|0|False|1|1
13796|1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinolin-2-ium;chloride|CCOc1ccc(Cc2[nH+]ccc3cc(OCC)c(OCC)cc23)cc1OCC|29|396.5070000000002|4.839500000000005|51.06|4|0|0.375|10|3|3|29|0|0.4920362658346562|0.5485994529484072|2.9734810475638582|-0.0725466317831344|1|0|False|1|1
13797|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]azanium|CC[NH+](CC)CCc1cc(-c2ccccc2)no1|18|245.346|1.8088|30.47|2|1|0.4|6|2|2|18|0|0.8410656849441888|0.4049676137669682|3.2724870236250503|-1.0342398658892722|1|0|False|1|1
13798|N,N-diethyl-2-(3-phenyl-1,2-oxazol-5-yl)ethanamine|CCN(CC)CCc1cc(-c2ccccc2)no1|18|244.338|3.225900000000002|29.270000000000003|3|0|0.4|6|2|2|18|0|0.7809576879830931|0.4185023577677244|2.0609325857552285|-1.5903319816368278|1|0|False|1|1
13799|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;5-phenyl-3-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole|c1ccc(-c2cc(CC[NH+]3CCCCC3)no2)cc1|19|257.3569999999999|1.9529|30.47|2|1|0.4375|4|3|2|19|0|0.9072500334757646|0.3979006596437142|3.494898336237068|-1.0343170985370262|1|0|False|1|1
13800|5-phenyl-3-(2-piperidin-1-ylethyl)-1,2-oxazole|c1ccc(-c2cc(CCN3CCCCC3)no2)cc1|19|256.34899999999993|3.370000000000002|29.270000000000003|3|0|0.4375|4|3|2|19|0|0.8395713492333678|0.4105547418282123|1.9483218180184456|-1.6490214986721845|1|0|False|1|1
13806|[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;chloride|CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C|33|443.5670000000002|4.431140000000004|65.44|4|2|0.2857142857142857|6|4|2|33|0|0.3417848240866168|0.8478085146123124|3.1804718146288886|-0.2459829984967939|1|1|False|1|1
13808|2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one|CCCC(=O)C1=C(O)C(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)=C(O)C(C)(C)C1=O|33|460.52300000000025|4.542420000000003|141.36|8|4|0.48|9|2|1|33|0|0.3107565562895841|0.2446412796683772|3.3213124228578685|1.7480627393288517|1|0|False|1|1
13810|2-hydroxypropane-1,2,3-tricarboxylic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide|CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1|25|336.47900000000004|4.136700000000004|23.550000000000004|2|0|0.4090909090909091|6|3|2|25|0|0.7914868412582013|0.3594980457057715|1.9772786334369168|-1.263803552249928|1|0|False|1|1
13868|N-(2-bromoethyl)aniline|BrCCNc1ccccc1|10|200.07900000000004|2.4934000000000003|12.03|1|1|0.25|3|1|1|10|0|0.7387878441084336|0.1722496476573111|1.7891155205216671|-0.92701727779354|1|0|False|1|1
13870|1,2,4,5-tetrachloro-3-methylbenzene|Cc1c(Cl)c(Cl)cc(Cl)c1Cl|11|229.921|4.608620000000001|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.5704891368421395|0.1659615509724533|2.260692643989538|-0.3610390926469909|1|0|False|1|1
13871|1,2,3,4-tetrachloro-5-methylbenzene|Cc1cc(Cl)c(Cl)c(Cl)c1Cl|11|229.921|4.608620000000001|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.4504738034866237|0.1659615509724533|2.235146490143384|-0.6462607369163819|1|0|False|1|1
13896|2,3,4,5,6-pentachlorobenzoic acid|O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|14|294.34800000000007|4.6518|37.3|1|1|0.0|1|1|1|14|0|0.6043200398959943|0.2136929262222313|2.4145513549229083|0.0022048379867571|1|0|False|1|1
13899|1-(7-chloro-1H-indol-3-yl)propan-2-ylazanium;chloride|CC([NH3+])Cc1c[nH]c2c(Cl)cccc12|14|209.7|1.9942|43.43|0|2|0.2727272727272727|2|2|2|14|2|0.7601805451935927|0.2766814888293565|3.4162499288008448|-0.5275804664531357|1|0|False|1|1
13900|1-(7-chloro-1H-indol-3-yl)propan-2-amine|CC(N)Cc1c[nH]c2c(Cl)cccc12|14|208.692|2.7110000000000003|41.81|1|2|0.2727272727272727|2|2|2|14|2|0.7831608625020178|0.306729874545944|2.652169455428064|-0.4969352883272572|1|0|False|1|1
13904|4-N-methyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CNc1nc(NC(C)C)nc(SC)n1|14|213.31|1.4555|62.73|6|2|0.625|4|1|1|14|0|0.7382066720175039|0.4428809429739997|2.666568844801452|-1.3159243149972215|1|0|False|1|1
13905|2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(SC)n1|14|213.31|1.4570999999999998|62.73|6|2|0.625|5|1|1|14|0|0.721941568354198|0.4538880997762973|2.55638354427202|-1.3722380162372647|1|0|False|1|1
13911|6-chloro-2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one|O=C1NC(CCCl)Oc2ccc(Cl)cc21|15|246.093|2.4172|38.33|2|1|0.3|2|2|1|15|2|0.8135258598726284|0.2602681177328351|3.220466958954045|0.0815562080338598|1|0|False|1|1
13912|dimethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]azanium;chloride|C[NH+](C)Cc1cc(-c2ccccc2)on1|15|203.265|0.9861000000000002|30.47|2|1|0.25|3|2|2|15|0|0.8059260945933469|0.3500983328969747|3.1290236375874585|-1.20132708402548|1|0|False|1|1
13913|N,N-dimethyl-1-(5-phenyl-1,2-oxazol-3-yl)methanamine|CN(C)Cc1cc(-c2ccccc2)on1|15|202.257|2.403200000000001|29.270000000000003|3|0|0.25|3|2|2|15|0|0.7649777803794955|0.3650798009650299|1.936161383562414|-1.79987749830608|1|0|False|1|1
13914|2,4,6-tripropyl-1,3,5-triazine|CCCc1nc(CCC)nc(CCC)n1|15|207.321|2.7291000000000007|38.67|3|0|0.75|6|1|1|15|0|0.7196103027667802|0.3043340101969218|2.358356710569165|-0.52674891021618|1|0|False|1|1
13916|3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole|O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl|16|257.076|3.896700000000001|58.93|2|1|0.0|2|2|2|16|0|0.6546946471705868|0.4173030979247614|2.742719454369311|-0.915161088324456|1|0|False|1|1
13918|N-(2-chlorophenyl)benzamide|O=C(Nc1ccccc1Cl)c1ccccc1|16|231.682|3.5923000000000016|29.1|1|1|0.0|2|2|2|16|0|0.840932652048911|0.2848550855015279|1.214413692739635|-1.6564208307754995|1|0|False|1|1
13919|6-methylsulfanyl-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine|C=CCNc1nc(NCC=C)nc(SC)n1|16|237.332|1.7893|62.73|6|2|0.3|7|1|1|16|0|0.5566378747792321|0.4712002382969316|2.9407238599637164|-1.2680386379944188|1|0|False|1|1
13920|(4-chlorophenyl)methoxy-(diaminomethylidene)azanium;nitrate|NC(N)=[NH+]OCc1ccc(Cl)cc1|13|200.649|-0.8743999999999992|75.24000000000001|1|3|0.125|3|1|1|13|0|0.3372950326606575|0.2193422352196024|3.1426205192395944|-0.6578189047157385|1|0|False|1|1
13924|N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)hydroxylamine|ON=c1c2ccccc2ccc2ccccc12|17|221.259|3.282900000000001|32.59|2|1|0.0|0|3|3|17|0|0.4582885704776004|0.3403120522556868|1.980785658763633|0.0102012963570353|1|0|False|1|1
13925|[5-chloro-2-(methylamino)phenyl]-phenylmethanone|CNc1ccc(Cl)cc1C(=O)c1ccccc1|17|245.709|3.612700000000002|29.1|2|1|0.0714285714285714|3|2|2|17|0|0.8373230303433602|0.3743334834429813|1.6440261972251715|-1.0606262423778583|1|0|True|1|1
13926|2-phenyl-3,1-benzoxazin-4-one|O=c1oc(-c2ccccc2)nc2ccccc12|17|223.231|2.8550000000000013|43.1|3|0|0.0|1|3|3|17|0|0.6366868965309487|0.3913355844215388|1.6475364279944014|-0.8532922661879293|1|0|False|1|1
13927|4-amino-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1Br|17|306.116|-0.7713000000000001|110.6|7|3|0.5555555555555556|2|2|1|17|6|0.6615005800033709|0.3183936534707908|3.703840282207701|1.043962051475571|1|0|False|1|1
13928|2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol;chloride|OC(CNc1ccc(Br)c[nH+]1)c1ccccc1|17|294.172|2.4087000000000005|46.4|2|2|0.1538461538461538|4|2|2|17|2|0.9093543308646383|0.4691905818798568|3.677907486354892|-0.3221574280504764|1|0|False|1|1
13929|2-[(5-bromopyridin-2-yl)amino]-1-phenylethanol|OC(CNc1ccc(Br)cn1)c1ccccc1|17|293.164|2.989600000000001|45.15|3|2|0.1538461538461538|4|2|2|17|2|0.9105856475494952|0.5736890821755518|2.3704547391021435|-1.106280659387535|1|0|False|1|1
13931|1,3,5-tris(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione|C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O|18|249.26999999999995|-0.2703000000000004|66.0|6|0|0.25|6|1|1|18|0|0.6517643679920405|0.3812386440449294|2.616456016691341|-0.5388932823129888|1|0|False|1|1
13932|diethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1c(C)cc(C)cc1C|18|249.378|1.4750599999999998|33.54|1|2|0.5333333333333333|5|1|1|18|0|0.8139675823028882|0.2455810489220245|3.2857990798380685|-0.8285956009239888|1|0|False|1|1
13933|[5-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-yl]methyl-trimethylazanium;bromide|C[N+](C)(C)CC1(CO)COC(c2ccccc2)OC1|19|266.36100000000005|1.4168999999999998|38.69|3|1|0.6|4|2|1|19|0|0.837689582079333|0.3665443751296073|2.9896686822763314|0.5451088897201106|1|0|False|1|1
13934|[5-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-yl]methyl-trimethylazanium|C[N+](C)(C)CC1(CO)COC(c2ccccc2)OC1|19|266.36100000000005|1.4168999999999998|38.69|3|1|0.6|4|2|1|19|0|0.837689582079333|0.3665443751296073|2.9896686822763314|0.5451088897201106|1|0|False|1|1
13937|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3-methoxypropylamino)ethanol|COCCCNCC(O)C1COc2ccccc2O1|19|267.32500000000005|0.8134000000000002|59.95|5|2|0.5714285714285714|7|2|1|19|4|0.7160796623212151|0.5063800835644836|3.085842289220274|0.3450717756192368|1|0|False|1|1
13941|[5-(hydroxymethyl)-2-methyl-2-phenyl-1,3-dioxan-5-yl]methyl-trimethylazanium;bromide|CC1(c2ccccc2)OCC(CO)(C[N+](C)(C)C)CO1|20|280.388|1.591|38.69|3|1|0.625|4|2|1|20|0|0.851370708791894|0.3734263896188785|3.224232718468361|0.62387796197188|1|0|False|1|1
13942|[5-(hydroxymethyl)-2-methyl-2-phenyl-1,3-dioxan-5-yl]methyl-trimethylazanium|CC1(c2ccccc2)OCC(CO)(C[N+](C)(C)C)CO1|20|280.388|1.591|38.69|3|1|0.625|4|2|1|20|0|0.851370708791894|0.3734263896188785|3.224232718468361|0.62387796197188|1|0|False|1|1
13943|2-[bis(dimethylamino)phosphoryl]-5-phenyl-1,2,4-triazol-3-amine|CN(C)P(=O)(N(C)C)n1nc(-c2ccccc2)nc1N|20|294.2990000000001|1.6066999999999998|80.28|5|1|0.3333333333333333|4|2|2|20|0|0.862845745385517|0.7336060317124836|3.036367077442721|-0.8325307197082248|1|0|False|1|1
13947|1-cycloheptyl-3-(4-methylphenyl)sulfonylurea|Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCC2)cc1|21|310.4190000000001|2.7057200000000003|75.27|3|2|0.5333333333333333|3|2|1|21|0|0.842893068472177|0.4286543639349852|1.8798647416838|-1.144900391676967|1|0|False|1|1
13948|(17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol|COc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12|21|286.415|3.912200000000003|29.46|2|1|0.6842105263157895|1|4|1|21|10|0.8478172864030449|0.239912198826052|3.4619091978864445|1.7687851166438189|1|0|False|1|1
13953|1-cyclooctyl-3-(4-methylphenyl)sulfonylurea|Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1|22|324.44600000000014|3.0958200000000016|75.27|3|2|0.5625|3|2|1|22|0|0.8968598667638984|0.4363177915239388|1.8971913472611988|-1.0928594647825596|1|0|False|1|1
13954|1-cyclohexyl-5-methyl-3-phenyl-1,3-diazinane-2,4,6-trione|CC1C(=O)N(c2ccccc2)C(=O)N(C2CCCCC2)C1=O|22|300.35800000000006|2.950600000000001|57.690000000000005|3|0|0.4705882352941176|2|3|1|22|2|0.7890090496263887|0.315684798812157|2.714700869793461|-0.66666828580745|1|0|False|1|1
13955|1-(1-bromo-2,2-diphenylethenyl)-4-fluorobenzene|Fc1ccc(C(Br)=C(c2ccccc2)c2ccccc2)cc1|22|353.2340000000001|6.137200000000005|0.0|0|0|0.0|3|3|3|22|0|0.4965018047010268|0.3537106415986213|1.9388144629559871|-0.5128497981360045|0|0|False|1|1
13956|tris(4-methylphenyl)phosphane|Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1|22|304.37300000000005|4.370060000000003|0.0|0|0|0.1428571428571428|3|3|3|22|0|0.6303470760849654|0.3382687442274988|1.9633116781118929|-0.142357488107359|1|0|False|1|1
13961|2-(3-acetamido-2,4,6-triiodophenoxy)hexanoic acid|CCCCC(Oc1c(I)cc(I)c(NC(C)=O)c1I)C(=O)O|22|642.9970000000001|4.481000000000002|75.63|3|2|0.4285714285714285|7|1|1|22|2|0.4305745120750687|0.4796850774094532|3.33576409388861|-0.0060290246195362|0|0|False|1|1
13966|bis(2-anilino-2-oxoethyl)-dimethylazanium;chloride|C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1|23|312.39300000000003|2.3401999999999994|58.2|2|2|0.2222222222222222|6|2|2|23|0|0.8044651495020123|0.5213643381117893|2.08712864871348|-0.5803296586962955|1|0|False|1|1
13967|bis(2-anilino-2-oxoethyl)-dimethylazanium|C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1|23|312.39300000000003|2.3401999999999994|58.2|2|2|0.2222222222222222|6|2|2|23|0|0.8044651495020123|0.5213643381117893|2.08712864871348|-0.5803296586962955|1|0|False|1|1
13968|1-cyclohexyl-5-ethyl-3-phenyl-1,3-diazinane-2,4,6-trione|CCC1C(=O)N(c2ccccc2)C(=O)N(C2CCCCC2)C1=O|23|314.38500000000016|3.340700000000002|57.690000000000005|3|0|0.5|3|3|1|23|2|0.8040206276859027|0.3469365668525293|2.771668642709761|-0.5660455409873869|1|0|False|1|1
13971|2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole|O=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1|23|312.241|3.220000000000001|125.2|7|0|0.0|4|3|3|23|0|0.5343671660728067|0.5375207923736046|2.018347346938331|-0.9925333863401302|1|0|False|1|1
13972|1-cyclohexyl-3-phenyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione|CC(C)C1C(=O)N(c2ccccc2)C(=O)N(C2CCCCC2)C1=O|24|328.4120000000002|3.586700000000002|57.690000000000005|3|0|0.5263157894736842|3|3|1|24|2|0.7968468805856553|0.352364341131697|2.871757000052892|-0.5345296567986001|1|0|False|1|1
13973|1-cyclohexyl-3-phenyl-5-propyl-1,3-diazinane-2,4,6-trione|CCCC1C(=O)N(c2ccccc2)C(=O)N(C2CCCCC2)C1=O|24|328.4120000000002|3.730800000000003|57.690000000000005|3|0|0.5263157894736842|4|3|1|24|2|0.7913561069114645|0.3716614765269125|2.783846960882228|-0.3992777848140791|1|0|False|1|1
13974|1-cyclohexyl-3-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1C(=O)N(c2ccccc2)C(=O)N(C2CCCCC2)C1=O|24|326.3960000000002|3.506800000000003|57.690000000000005|3|0|0.4210526315789473|4|3|1|24|2|0.628294958794963|0.3705711155388673|2.9522589518324533|-0.3849804581765041|1|0|False|1|1
13976|5,12-dihydroquinolino[2,3-b]acridine-7,14-dione|O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12|24|312.32800000000003|3.676000000000001|65.72|2|2|0.0|0|5|5|24|0|0.428400761390138|0.3267335453690096|2.1237862462939|0.0193001259874583|1|0|False|1|1
13978|5-butyl-1-cyclohexyl-3-phenyl-1,3-diazinane-2,4,6-trione|CCCCC1C(=O)N(c2ccccc2)C(=O)N(C2CCCCC2)C1=O|25|342.43900000000025|4.120900000000003|57.690000000000005|3|0|0.55|5|3|1|25|2|0.7563609842293904|0.3865849660123296|2.781572075243348|-0.3605409707187559|1|0|False|1|1
13980|1-cyclohexyl-5-pentyl-3-phenyl-1,3-diazinane-2,4,6-trione|CCCCCC1C(=O)N(c2ccccc2)C(=O)N(C2CCCCC2)C1=O|26|356.4660000000003|4.511000000000005|57.690000000000005|3|0|0.5714285714285714|6|3|1|26|2|0.5564325917386416|0.3952014374783066|2.780324244374704|-0.2721640292471114|1|0|False|1|1
13981|4-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]benzene-1,3-diamine|Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1|26|346.39800000000014|4.846200000000002|153.51999999999998|8|4|0.0|4|3|3|26|0|0.393626063961113|0.3844607910043014|2.91882907890224|-0.5092075511669539|0|0|True|1|1
13982|1,5-dicyclohexyl-3-phenyl-1,3-diazinane-2,4,6-trione|O=C1C(C2CCCCC2)C(=O)N(C2CCCCC2)C(=O)N1c1ccccc1|27|368.477|4.511000000000005|57.690000000000005|3|0|0.5909090909090909|3|4|1|27|2|0.7376491988143755|0.3665910944781969|2.799122523881641|-0.4514157096126703|1|0|False|1|1
13983|1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2|27|381.5450000000001|4.129400000000004|26.790000000000006|5|0|0.4090909090909091|5|4|2|27|0|0.7260185033823497|0.5636208228449292|2.270406435210802|-1.2544495576460004|1|0|False|1|1
13985|N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride|CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12|28|382.59200000000016|7.026470000000008|36.32|2|1|0.56|13|2|2|28|0|0.2293018744609078|0.361217743803777|2.334006006201124|-0.3281873526221464|0|0|False|1|1
13986|N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide|CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12|28|382.59200000000016|7.026470000000008|36.32|2|1|0.56|13|2|2|28|0|0.2293018744609078|0.361217743803777|2.334006006201124|-0.3281873526221464|0|0|False|1|1
13988|7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride|O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCCN1CCNCC1|29|414.91200000000026|2.958400000000001|47.940000000000005|4|1|0.3636363636363636|5|4|2|29|0|0.8178763873493173|0.7628215461748651|2.5087978885541915|-1.154982567289862|1|0|False|1|1
13989|7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCCN1CCNCC1|29|414.91200000000026|2.958400000000001|47.940000000000005|4|1|0.3636363636363636|5|4|2|29|0|0.8178763873493173|0.7628215461748651|2.5087978885541915|-1.154982567289862|1|0|False|1|1
13991|disodium;3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate|O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1|30|472.84000000000015|2.833600000000001|199.81|11|3|0.0|4|3|3|30|0|0.3765904984024767|0.3264661122770645|3.580539994276652|-0.3490252850591033|0|0|True|1|1
13995|7-chloro-5-phenyl-1-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCN1CCCC1|26|367.8800000000002|3.6198000000000015|35.910000000000004|3|0|0.3333333333333333|4|4|2|26|0|0.8270045576481357|0.4839341082579734|2.256871999585119|-1.0598304665296578|1|0|False|1|1
13997|7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCN1CCCCC1|27|381.90700000000027|4.009900000000004|35.910000000000004|3|0|0.3636363636363636|4|4|2|27|0|0.8017365265106174|0.4901567463600506|2.269265981312218|-1.0334637633618555|1|0|False|1|1
13998|but-2-enedioic acid;7-chloro-1-(2-morpholin-4-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCN1CCOCC1|27|383.87900000000025|2.856200000000001|45.14|4|0|0.3333333333333333|4|4|2|27|0|0.815110560612186|0.6011759086229331|2.326660918021078|-1.2066521024609258|1|0|False|1|1
13999|7-chloro-1-(2-morpholin-4-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCN1CCOCC1|27|383.87900000000025|2.856200000000001|45.14|4|0|0.3333333333333333|4|4|2|27|0|0.815110560612186|0.6011759086229331|2.326660918021078|-1.2066521024609258|1|0|False|1|1
14001|4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanenitrile|N#CC(CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)(c1ccccc1)c1ccccc1|34|450.58600000000007|4.314880000000003|59.370000000000005|4|1|0.3103448275862069|6|5|3|34|0|0.6078789294628728|0.9080633311533473|3.1045069325731447|-0.464909416296|1|1|False|1|1
14009|7-chloro-1-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one|CCOCCN1CCN(CCCN2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)CC1|34|487.0190000000002|3.707300000000004|48.38|5|0|0.4615384615384615|9|4|2|34|0|0.5069563073551424|0.5913085533592757|2.5526134315124978|-1.1988414586197005|1|0|False|1|1
14011|7-chloro-1-[3-[4-(2-ethenoxyethyl)piperazin-1-yl]propyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one|C=COCCN1CCN(CCCN2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)CC1|34|485.0030000000002|3.8309000000000033|48.38|5|0|0.3846153846153846|9|4|2|34|0|0.4007228220462946|0.5914814996598878|2.71820495427545|-0.9435784290425002|1|0|False|1|1
14102|azanium;3-amino-2,5-dichlorobenzoate|Nc1cc(Cl)cc(C(=O)[O-])c1Cl|12|205.02|0.9391|66.15|3|1|0.0|1|1|1|12|0|0.6933322867382679|0.3136581655006719|2.9641638939140407|-0.7252675441180583|1|0|False|1|1
14122|diethoxyphosphorylmethylbenzene|CCOP(=O)(Cc1ccccc1)OCC|15|228.228|3.452700000000002|35.53|3|0|0.4545454545454545|6|1|1|15|0|0.6993226287306503|0.3058420822947619|2.128540811111609|-0.3443804644562533|1|0|False|1|1
14123|2-(pyridine-4-carbonylhydrazinylidene)propanoic acid|CC(=NNC(=O)c1ccncc1)C(=O)O|15|207.189|0.2718999999999997|91.65|4|2|0.1111111111111111|3|1|1|15|0|0.5493794621504954|0.4214834657388354|2.272809291411797|-0.9973132533693202|1|0|False|1|1
14124|3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid|COc1cc(CC(=O)C(=O)O)ccc1O|15|210.185|0.5969999999999998|83.83000000000001|4|2|0.2|4|1|1|15|0|0.7106030902160451|0.4531729334363835|1.9797154264962256|0.7256576882936999|1|0|False|1|1
14126|nonylbenzene|CCCCCCCCCc1ccccc1|15|204.35700000000003|4.979700000000005|0.0|0|0|0.6|8|1|1|15|0|0.523828164144779|0.2059889797163805|1.3530303216011197|0.09405312435658|1|0|False|1|1
14129|4-[(4-nitrophenyl)methyl]pyridine|O=[N+]([O-])c1ccc(Cc2ccncc2)cc1|16|214.224|2.5806000000000004|56.03|3|0|0.0833333333333333|3|2|2|16|0|0.5824501425487659|0.4350361213846185|1.750145465314889|-1.0244854872706126|1|0|False|1|1
14130|N-(4-ethoxyphenyl)-3-hydroxybutanamide|CCOc1ccc(NC(=O)CC(C)O)cc1|16|223.272|1.7946999999999995|58.56|3|2|0.4166666666666667|5|1|1|16|2|0.7997653564611941|0.4049911296107192|2.107417630183773|-0.9337317244288936|1|0|False|1|1
14132|5-methylphenazin-5-ium-1,3-diamine;chloride|C[n+]1c2ccccc2nc2c(N)cc(N)cc21|17|225.275|1.3769000000000002|68.81|3|2|0.0769230769230769|0|3|3|17|0|0.3447902064722677|0.4897964930598769|2.8080377356867103|-0.1335331473253764|1|0|True|1|1
14133|5-methylphenazin-5-ium-1,3-diamine|C[n+]1c2ccccc2nc2c(N)cc(N)cc21|17|225.275|1.3769000000000002|68.81|3|2|0.0769230769230769|0|3|3|17|0|0.3447902064722677|0.4897964930598769|2.8080377356867103|-0.1335331473253764|1|0|True|1|1
14134|N,N-dimethyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide|Cc1[nH]c2ccccc2c1C(=O)C(=O)N(C)C|17|230.267|1.74722|53.17|2|1|0.2307692307692307|2|2|2|17|0|0.6308554951362418|0.3891876491291623|2.161702033345572|-0.9444419426397118|1|0|False|1|1
14135|2-(2,4-dinitroanilino)acetic acid|O=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|17|241.159|0.9995|135.61|6|2|0.125|5|1|1|17|0|0.5790216963178445|0.4209170708361842|2.0800727356867093|-1.488621917965141|1|0|False|1|1
14136|2-hydroxy-2-phenyl-N-pyridin-1-ium-2-ylacetamide;chloride|O=C(Nc1cccc[nH+]1)C(O)c1ccccc1|17|229.259|1.1728|63.47|2|2|0.0769230769230769|3|2|2|17|2|0.8295048274133999|0.435457210009398|3.6269847234035577|-0.1577387679454764|1|0|False|1|1
14137|2-hydroxy-2-phenyl-N-pyridin-2-ylacetamide|O=C(Nc1ccccn1)C(O)c1ccccc1|17|228.251|1.7536999999999998|62.22|3|2|0.0769230769230769|3|2|2|17|2|0.8409054604408035|0.5375765223126568|2.2259150216767125|-1.0031780248034172|1|0|False|1|1
14139|2-[(5-methylpyridin-1-ium-2-yl)amino]-1-phenylethanol;chloride|Cc1ccc(NCC(O)c2ccccc2)[nH+]c1|17|229.30300000000005|1.95462|46.4|2|2|0.2142857142857142|4|2|2|17|2|0.8414699895253304|0.4351801284701459|3.606466984000104|-0.3126100266150529|1|0|False|1|1
14140|2-[(5-methylpyridin-2-yl)amino]-1-phenylethanol|Cc1ccc(NCC(O)c2ccccc2)nc1|17|228.29500000000004|2.53552|45.15|3|2|0.2142857142857142|4|2|2|17|2|0.8448845931092169|0.5332573798096333|2.3030070153972773|-1.0580404811997588|1|0|False|1|1
14141|N'-benzyl-3-methyl-1,2-oxazole-5-carbohydrazide|Cc1cc(C(=O)NNCc2ccccc2)on1|17|231.255|1.4176199999999997|67.16|4|2|0.1666666666666666|4|2|2|17|0|0.7807773221849421|0.6629364930306367|2.1047733322330213|-1.8186436457231057|1|0|False|1|1
14144|2-ethyl-2-naphthalen-1-ylbutanoic acid|CCC(CC)(C(=O)O)c1cccc2ccccc12|18|242.318|3.9822000000000015|37.3|1|1|0.3125|4|2|2|18|0|0.8799991029342615|0.3492985400896894|2.2759181952226832|-0.1776862887840278|1|0|False|1|1
14145|N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline|CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1|18|333.237|3.006000000000001|40.620000000000005|3|0|0.3333333333333333|5|1|1|18|0|0.614339299676251|0.3495526138122194|2.945596440721866|-1.042195959323544|1|0|False|1|1
14146|2,6-dichloro-4-phenylpyridine-3,5-dicarbonitrile|N#Cc1c(Cl)nc(Cl)c(C#N)c1-c1ccccc1|18|274.11|3.7987600000000015|60.47|3|0|0.0|1|2|2|18|0|0.7428591607864833|0.4087043532640712|2.385031425991915|-0.9027487745573388|1|0|False|1|1
14147|2-hydroxy-N-(5-methylpyridin-1-ium-2-yl)-2-phenylacetamide;chloride|Cc1ccc(NC(=O)C(O)c2ccccc2)[nH+]c1|18|243.2860000000001|1.4812199999999998|63.47|2|2|0.1428571428571428|3|2|2|18|2|0.8572955002568701|0.4447685162841868|3.6043528860515455|-0.2917583378532722|1|0|False|1|1
14148|2-hydroxy-N-(5-methylpyridin-2-yl)-2-phenylacetamide|Cc1ccc(NC(=O)C(O)c2ccccc2)nc1|18|242.27800000000005|2.06212|62.22|3|2|0.1428571428571428|3|2|2|18|2|0.8656098132421816|0.5483643391720258|2.31993750143616|-1.1105261037379388|1|0|False|1|1
14149|3-phenyl-5-(2-pyrrolidin-1-ium-1-ylethyl)-1,2-oxazole;chloride|c1ccc(-c2cc(CC[NH+]3CCCC3)on2)cc1|18|243.33|1.5627999999999995|30.47|2|1|0.4|4|3|2|18|0|0.8831417542307791|0.3892704288243514|3.5472872208637094|-1.014489980564622|1|0|False|1|1
14150|3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2-oxazole|c1ccc(-c2cc(CCN3CCCC3)on2)cc1|18|242.32199999999995|2.979900000000001|29.270000000000003|3|0|0.4|4|3|2|18|0|0.8250686063760788|0.403382116696735|1.9398308106072992|-1.620656213313178|1|0|False|1|1
14151|N'-benzyl-2-phenylacetohydrazide|O=C(Cc1ccccc1)NNCc1ccccc1|18|240.306|2.0501|41.13|2|2|0.1333333333333333|5|2|2|18|0|0.7853112306015548|0.4379941391411261|1.6236165870949613|-0.9429385321825556|1|0|False|1|1
14152|2-amino-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid|NC(Cc1cccc(N(CCCl)CCCl)c1)C(=O)O|19|305.205|1.925|66.56|3|2|0.4615384615384615|8|1|1|19|2|0.720239222897486|0.4395605067616581|2.827861186041508|-0.1084408904034946|1|0|False|1|1
14153|4-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]morpholin-4-ium;chloride|c1ccc(-c2cc(CC[NH+]3CCOCC3)on2)cc1|19|259.32899999999995|0.7991999999999995|39.7|3|1|0.4|4|3|2|19|0|0.8825791658916727|0.5103316854576692|3.528294287654072|-1.162170559103426|1|0|False|1|1
14154|4-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]morpholine|c1ccc(-c2cc(CCN3CCOCC3)on2)cc1|19|258.3209999999999|2.2162999999999995|38.5|4|0|0.4|4|3|2|19|0|0.8425467892251951|0.5059523837501445|2.027133154050833|-1.817283324783005|1|0|False|1|1
14156|N-(4,6-dimethylpyridin-1-ium-2-yl)-2-hydroxy-2-phenylacetamide;chloride|Cc1cc(C)[nH+]c(NC(=O)C(O)c2ccccc2)c1|19|257.31300000000005|1.78964|63.47|2|2|0.2|3|2|2|19|2|0.8801431006123587|0.454108705104224|3.5791827836746446|-0.2828599877169421|1|0|False|1|1
14157|N-(4,6-dimethylpyridin-2-yl)-2-hydroxy-2-phenylacetamide|Cc1cc(C)nc(NC(=O)C(O)c2ccccc2)c1|19|256.305|2.37054|62.22|3|2|0.2|3|2|2|19|2|0.8858443238078337|0.559072880353267|2.438651579030232|-1.0235291227009944|1|0|False|1|1
14159|2-naphthalen-1-yl-3-thiophen-2-ylpropanoic acid|O=C(O)C(Cc1cccs1)c1cccc2ccccc12|20|282.36400000000003|4.3122000000000025|37.3|2|1|0.1176470588235294|4|3|3|20|2|0.7737842208154538|0.4809159967543902|2.4831870360720707|-1.047892409655115|1|0|False|1|1
14160|tetracene-5,12-dione|O=C1c2ccccc2C(=O)c2cc3ccccc3cc21|20|258.276|3.6152000000000015|34.14|2|0|0.0|0|4|3|20|0|0.4825261754411363|0.3007371415819906|1.696821114790131|0.100008786106525|1|0|True|1|1
14161|2-anilino-3-chloronaphthalene-1,4-dione|O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21|20|283.71400000000006|3.6281000000000017|46.17|3|1|0.0|2|3|2|20|0|0.9153338443315092|0.4972110724582262|1.941987050452166|-0.4283473815464999|1|0|True|1|1
14162|3-phenyl-5-(3-piperidin-1-ium-1-ylpropyl)-1,2-oxazole;chloride|c1ccc(-c2cc(CCC[NH+]3CCCCC3)on2)cc1|20|271.3839999999999|2.343|30.47|2|1|0.4705882352941176|5|3|2|20|0|0.9045630461669294|0.4163564532871373|3.4610504107760534|-0.8583137691060099|1|0|False|1|1
14163|3-phenyl-5-(3-piperidin-1-ylpropyl)-1,2-oxazole|c1ccc(-c2cc(CCCN3CCCCC3)on2)cc1|20|270.3759999999999|3.760100000000002|29.270000000000003|3|0|0.4705882352941176|5|3|2|20|0|0.8281062421109684|0.4279212773647877|1.9613019492375925|-1.5118278024876104|1|0|False|1|1
14165|2-morpholin-4-yl-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide|O=C(CN1CCOCC1)NN=Cc1ccc([N+](=O)[O-])o1|20|282.25600000000003|-0.0298999999999986|110.21|7|1|0.4545454545454545|5|2|1|20|0|0.4610480355183634|0.4018217606956296|2.408269641545284|-2.69828413989235|1|0|False|1|1
14167|2-naphthalen-1-yl-3-pyridin-2-ylpropanoic acid|O=C(O)C(Cc1ccccn1)c1cccc2ccccc12|21|277.32300000000004|3.6457000000000015|50.19|2|1|0.1111111111111111|4|3|3|21|2|0.7916330607631098|0.5152757577613732|2.41923597256212|-0.8094121714850618|1|0|False|1|1
14168|3-(acridin-9-ylazaniumyl)propyl-dimethylazanium;dichloride|C[NH+](C)CCC[NH2+]c1c2ccccc2nc2ccccc12|21|281.4030000000001|1.1175000000000015|33.94|1|2|0.2777777777777778|5|3|3|21|0|0.533193723736728|0.393015401748994|3.73826758007908|-0.1267349691437952|1|0|True|1|1
14169|N-acridin-9-yl-N',N'-dimethylpropane-1,3-diamine|CN(C)CCCNc1c2ccccc2nc2ccccc12|21|279.38700000000006|3.7516000000000025|28.16|3|1|0.2777777777777778|5|3|3|21|0|0.5692547491260449|0.5613773687642973|1.9040993581370864|-0.7864542765018903|1|0|True|1|1
14171|2-naphthalen-1-yl-4-piperidin-1-ylbutanenitrile|N#CC(CCN1CCCCC1)c1cccc2ccccc12|21|278.39900000000006|4.322980000000004|27.03|2|0|0.4210526315789473|4|3|2|21|2|0.8323256943165828|0.3377803627273112|2.637531058597185|-0.937793910304662|1|0|False|1|1
14172|[4-[5-(4-azaniumylphenoxy)pentoxy]phenyl]azanium;dichloride|[NH3+]c1ccc(OCCCCCOc2ccc([NH3+])cc2)cc1|21|288.391|2.0614999999999988|73.74000000000001|2|2|0.2941176470588235|8|2|2|21|0|0.7296713412588892|0.5029024085711657|3.0847359279617805|-0.2134409418969904|0|0|True|1|1
14173|4-[5-(4-aminophenoxy)pentoxy]aniline|Nc1ccc(OCCCCCOc2ccc(N)cc2)cc1|21|286.375|3.4791000000000016|70.5|4|2|0.2941176470588235|8|2|2|21|0|0.5754887755004124|0.7222472061823253|1.724031262135803|-0.2233832988681666|1|0|True|1|1
14174|4-(1-azaspiro[4.5]decan-1-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCCC12CCCCC2)c1ccc(F)cc1|22|303.421|4.587300000000004|20.31|2|0|0.631578947368421|5|3|1|22|0|0.741659408164094|0.2364261904693922|2.784985803106116|-0.5338731544817318|1|0|False|1|1
14175|[4-(acetyloxymethyl)-2-phenyl-1,3-dioxan-5-yl]methyl-trimethylazanium;bromide|CC(=O)OCC1OC(c2ccccc2)OCC1C[N+](C)(C)C|22|308.3980000000001|1.9861|44.760000000000005|4|0|0.5882352941176471|5|2|1|22|6|0.6162534583305013|0.4015539881604247|3.632256359050695|0.9195068454762912|1|0|False|1|1
14176|[4-(acetyloxymethyl)-2-phenyl-1,3-dioxan-5-yl]methyl-trimethylazanium|CC(=O)OCC1OC(c2ccccc2)OCC1C[N+](C)(C)C|22|308.3980000000001|1.9861|44.760000000000005|4|0|0.5882352941176471|5|2|1|22|6|0.6162534583305013|0.4015539881604247|3.632256359050695|0.9195068454762912|1|0|False|1|1
14177|4-(7-azaspiro[4.5]decan-7-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCCC2(CCCC2)C1)c1ccc(F)cc1|22|303.421|4.444800000000004|20.31|2|0|0.631578947368421|5|3|1|22|0|0.7492767633065586|0.2363997553067892|2.632128591567655|-0.8451421813982772|1|0|False|1|1
14184|6-(dimethylamino)-4,4-diphenylheptan-3-one;hydrochloride|CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|23|309.45300000000003|4.292000000000004|20.31|2|0|0.3809523809523809|7|2|2|23|2|0.7601212787758543|0.338061959927657|2.7100048631239613|-0.1983270238113565|1|0|False|1|1
14185|1-(4-fluorophenyl)-4-(8-methyl-8-azoniaspiro[4.5]decan-8-yl)butan-1-one;iodide|C[N+]1(CCCC(=O)c2ccc(F)cc2)CCC2(CCCC2)CC1|23|318.45600000000013|4.589400000000004|17.07|1|0|0.65|5|3|1|23|0|0.5730989941203777|0.1931130416933996|3.183577808928157|-0.1571888462153434|1|0|False|1|1
14186|1-(4-fluorophenyl)-4-(8-methyl-8-azoniaspiro[4.5]decan-8-yl)butan-1-one|C[N+]1(CCCC(=O)c2ccc(F)cc2)CCC2(CCCC2)CC1|23|318.45600000000013|4.589400000000004|17.07|1|0|0.65|5|3|1|23|0|0.5730989941203777|0.1931130416933996|3.183577808928157|-0.1571888462153434|1|0|False|1|1
14187|1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol|Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12|23|300.357|4.995000000000004|40.46|2|2|0.0476190476190476|2|4|4|23|0|0.5469671346629597|0.3949555075174623|1.9692474505510875|0.2213834583743304|1|0|False|1|1
14190|5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol|Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O|24|368.4800000000001|2.5708400000000013|106.70000000000002|8|4|0.375|7|2|2|24|0|0.4363432612666716|0.4118778619951856|3.2901684683256827|0.2996532663509875|1|0|False|1|1
14191|[4-(2,5-dimethoxyphenyl)-4-hydroxy-4-phenylbutan-2-yl]-trimethylazanium;iodide|COc1ccc(OC)c(C(O)(CC(C)[N+](C)(C)C)c2ccccc2)c1|25|344.475|3.424500000000002|38.69|3|1|0.4285714285714285|7|2|2|25|4|0.782338271083032|0.5936252400671762|3.323009172575812|-0.075793067495644|1|0|False|1|1
14192|[4-(2,5-dimethoxyphenyl)-4-hydroxy-4-phenylbutan-2-yl]-trimethylazanium|COc1ccc(OC)c(C(O)(CC(C)[N+](C)(C)C)c2ccccc2)c1|25|344.475|3.424500000000002|38.69|3|1|0.4285714285714285|7|2|2|25|4|0.782338271083032|0.5936252400671762|3.323009172575812|-0.075793067495644|1|0|False|1|1
14194|7-chloro-1-[3-(dimethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one|CN(C)CCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21|25|355.8690000000001|3.4757000000000016|35.91|3|0|0.3|5|3|2|25|0|0.8228465063103668|0.4904038109302822|2.2662898060574665|-1.0052195535813524|1|0|False|1|1
14195|1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride|c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1|26|338.454|4.025200000000003|7.76|0|0|0.0833333333333333|5|4|4|26|0|0.4855768597323728|0.1973934481669156|2.2308696140630886|-0.2405369044520923|1|0|False|1|1
14196|1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium|c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1|26|338.454|4.025200000000003|7.76|0|0|0.0833333333333333|5|4|4|26|0|0.4855768597323728|0.1973934481669156|2.2308696140630886|-0.2405369044520923|1|0|False|1|1
14199|barium(2+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate|O=S(=O)([O-])c1c(N=Nc2c(O)ccc3ccccc23)ccc2ccccc12|27|377.4010000000001|5.018100000000003|102.15|6|1|0.0|3|4|4|27|0|0.3999038276209138|0.682823382033091|2.723714573226632|-0.388523426270263|0|0|True|1|1
14200|2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid|O=S(=O)(O)c1c(N=Nc2c(O)ccc3ccccc23)ccc2ccccc12|27|378.4090000000001|5.360700000000003|99.32|5|2|0.0|3|4|4|27|0|0.3700957572588196|0.7441453850037062|2.46850837942044|-0.2519776493779667|0|0|True|1|1
14201|calcium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate|O=S(=O)([O-])c1c(N=Nc2c(O)ccc3ccccc23)ccc2ccccc12|27|377.4010000000001|5.018100000000003|102.15|6|1|0.0|3|4|4|27|0|0.3999038276209138|0.682823382033091|2.723714573226632|-0.388523426270263|0|0|True|1|1
14205|7-chloro-5-(2-fluorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCCN1CCN(CCO)CC1|32|458.9650000000004|2.663100000000001|59.38000000000001|5|1|0.4166666666666667|7|4|2|32|0|0.6926875873189957|0.8494672435998376|2.5006741169778763|-1.0296385718154375|1|0|False|1|1
14317|3,5-dichloro-2-(trichloromethyl)pyridine|Clc1cnc(C(Cl)(Cl)Cl)c(Cl)c1|12|265.354|4.2151000000000005|12.89|1|0|0.1666666666666666|0|1|1|12|0|0.640125506387905|0.1309876175890074|2.827372826916524|-1.2575115692425085|1|0|False|1|1
14336|2-bromo-9H-fluorene|Brc1ccc2c(c1)Cc1ccccc1-2|14|245.119|4.020300000000002|0.0|0|0|0.0769230769230769|0|3|2|14|0|0.5607202816093266|0.2382162615665303|1.8043297414144632|-0.4302069414764284|1|0|False|1|1
14341|(2-ethyl-2-phenyl-1,3-dioxolan-4-yl)methanol|CCC1(c2ccccc2)OCC(CO)O1|15|208.25699999999992|1.6571|38.69|3|1|0.5|3|2|1|15|4|0.820600201783447|0.3285280433020451|3.203963979542769|0.9628345900279734|1|0|False|1|1
14343|5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid|Cc1onc(-c2ccccc2)c1C(=O)O|15|203.197|2.34822|63.33|3|1|0.0909090909090909|2|2|2|15|0|0.8131607964456546|0.4845974127799551|1.817351800122598|-0.9890311008978064|1|0|False|1|1
14345|1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(C)=O)cc(OC)c1OC|15|210.229|1.915|44.760000000000005|4|0|0.3636363636363636|4|1|1|15|0|0.7119882449248542|0.3525192025868824|1.663451964957762|0.20086873300226|1|0|False|1|1
14349|2-(phenylmethoxycarbonylamino)acetic acid|O=C(O)CNC(=O)OCc1ccccc1|15|209.201|0.9973999999999996|75.63000000000001|3|2|0.2|4|1|1|15|0|0.7751038462319264|0.3945284296419797|1.5830023495731478|-0.4326154861888533|1|0|False|1|1
14351|tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-9-one|O=C1Cc2ccccc2-c2ccccc2C1|16|208.26|3.021300000000001|17.07|1|0|0.1333333333333333|0|3|2|16|0|0.6500504099940163|0.1846256340453115|1.9127406193745191|0.239469736349625|1|0|False|1|1
14352|4-(2-nitrophenyl)aniline|Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1|16|214.224|2.844000000000001|69.16|3|1|0.0|2|2|2|16|0|0.4744096606875154|0.497753603193881|1.716773090732948|-0.8165923735119811|1|0|False|1|1
14353|9-(2-chloroethyl)carbazole|ClCCn1c2ccccc2c2ccccc21|16|229.71|4.033300000000002|4.93|1|0|0.1428571428571428|2|3|3|16|0|0.584957641320274|0.3206444047047072|1.7988869368867952|-0.5750108856506124|1|0|False|1|1
14354|4-(3-nitrophenyl)aniline|Nc1ccc(-c2cccc([N+](=O)[O-])c2)cc1|16|214.224|2.844000000000001|69.16|3|1|0.0|2|2|2|16|0|0.4744096606875154|0.497753603193881|1.662763859963718|-1.075100985519231|1|0|False|1|1
14355|2-(4-chlorophenyl)-1,3-benzoxazole|Clc1ccc(-c2nc3ccccc3o2)cc1|16|229.66600000000005|4.148200000000002|26.03|2|0|0.0|1|3|3|16|0|0.6266308985958802|0.2855239304297752|1.6006836635643715|-1.5882534343516934|1|0|False|1|1
14356|4-[bis(2-chloroethyl)amino]benzoic acid|O=C(O)c1ccc(N(CCCl)CCCl)cc1|16|262.136|2.668800000000001|40.54|2|1|0.3636363636363636|6|1|1|16|0|0.8010693959496887|0.3170334890080092|2.150506866956724|-0.5731700999309938|1|0|False|1|1
14357|naphthalene-2,6-dicarboxylic acid|O=C(O)c1ccc2cc(C(=O)O)ccc2c1|16|216.192|2.2362|74.6|2|2|0.0|2|2|2|16|0|0.8067060229560106|0.4112111272496149|1.5880037201035755|-0.0178336833277125|1|0|False|1|1
14358|2-[(2-aminophenyl)disulfanyl]aniline|Nc1ccccc1SSc1ccccc1N|16|248.376|3.650400000000002|52.04|4|2|0.0|3|2|2|16|0|0.6427943596163797|0.6267340405473311|2.3933384419035164|-0.3346943455447062|1|0|False|1|1
14359|1-methoxy-4-(2-phenylethenyl)benzene|COc1ccc(C=Cc2ccccc2)cc1|16|210.276|3.8656000000000015|9.23|1|0|0.0666666666666666|3|2|2|16|0|0.6987324020473095|0.1940753948729221|1.4515134507984122|-0.0444153251678437|1|0|False|1|1
14360|1-chloro-4-[(4-chlorophenyl)disulfanyl]benzene|Clc1ccc(SSc2ccc(Cl)cc2)cc1|16|287.236|5.792800000000002|0.0|2|0|0.0|3|2|2|16|0|0.6548918201772491|0.401081712032204|1.9563411232637973|-0.5940809370648188|0|0|False|1|1
14361|2,3,4,5,6-pentachlorophenol;phenylmercury|Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|12|266.338|4.6592|20.23|1|1|0.0|0|1|1|12|0|0.5346401235008617|0.1723632846006092|2.3723235605504858|0.2981687573654834|1|0|False|1|1
14364|2,2-dihydroxy-1-(4-phenylphenyl)ethanone|O=C(c1ccc(-c2ccccc2)cc1)C(O)O|17|228.247|1.8470000000000004|57.53|3|2|0.0714285714285714|3|2|2|17|0|0.6222695879012302|0.5307678058843796|1.729099274148247|-0.0791576335283529|1|0|False|1|1
14365|2-(2-chloroethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|ClCCc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|378.301|4.306300000000001|38.67|3|0|0.5714285714285714|2|1|1|17|0|0.7203920343596852|0.3092332217022533|3.4362529454769213|-0.4367456126860471|1|0|False|1|1
14369|2-(4-bromophenyl)indene-1,3-dione|O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1|18|301.139|3.611900000000002|34.14|2|0|0.0666666666666666|1|3|2|18|0|0.754026205373999|0.2985818115924947|1.9966968739557167|-0.2241649158392777|1|0|True|1|1
14370|2-benzoyl-5-chlorobenzoic acid|O=C(O)c1cc(Cl)ccc1C(=O)c1ccccc1|18|260.676|3.269200000000001|54.37|2|1|0.0|3|2|2|18|0|0.861981648028019|0.4439472568157285|1.5698585029149914|-0.7781662242512665|1|0|False|1|1
14371|N-(5-hydroxy-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1cccc(O)c1-2|18|239.274|2.921800000000001|49.33|2|2|0.1333333333333333|1|3|2|18|0|0.685593258182944|0.3695845741911417|2.076407281195536|-0.074440328708761|1|0|False|1|1
14372|1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride|CCCC(C(=O)c1ccc(C)cc1)N1CCCC1|18|245.366|3.4422200000000025|20.31|2|0|0.5625|5|2|1|18|2|0.7405963972648976|0.2214173145910718|2.409679582884124|-0.7793597832462721|1|0|False|1|1
14373|1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one|CCCC(C(=O)c1ccc(C)cc1)N1CCCC1|18|245.366|3.4422200000000025|20.31|2|0|0.5625|5|2|1|18|2|0.7405963972648976|0.2214173145910718|2.409679582884124|-0.7793597832462721|1|0|False|1|1
14374|N-ethyl-N-[(5-nitro-1H-indol-3-yl)methyl]ethanamine|CCN(CC)Cc1c[nH]c2ccc([N+](=O)[O-])cc12|18|247.298|2.9179000000000004|62.17|3|1|0.3846153846153846|5|2|2|18|0|0.652355504634969|0.5936954303792766|2.2089471182996068|-1.479746680758189|1|0|False|1|1
14375|3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid|O=C(O)CCc1cccc(N(CCF)CCCl)c1|18|273.7349999999999|2.718500000000001|40.54|2|1|0.4615384615384615|8|1|1|18|0|0.7406016288152827|0.3100768738737131|2.414471118299608|-0.5190778590970501|1|0|False|1|1
14376|3-[3-[bis(2-fluoroethyl)amino]phenyl]propanoic acid|O=C(O)CCc1cccc(N(CCF)CCF)c1|18|257.2799999999999|2.4492000000000003|40.54|2|1|0.4615384615384615|8|1|1|18|0|0.777312656421874|0.3038629396172206|2.5534837336842227|-0.5325709490656111|1|0|False|1|1
14377|dibenzyl(2-bromoethyl)azanium;chloride|BrCC[NH+](Cc1ccccc1)Cc1ccccc1|18|305.23900000000003|2.6666000000000007|4.44|0|1|0.25|6|2|2|18|0|0.7827661952598371|0.3964118185794057|3.1056644825956887|-0.1042717690986333|1|0|False|1|1
14378|N,N-dibenzyl-2-bromoethanamine|BrCCN(Cc1ccccc1)Cc1ccccc1|18|304.231|4.083700000000003|3.24|1|0|0.25|6|2|2|18|0|0.7267971929770486|0.3717134221055048|1.7192177481980109|-0.7486444255206334|1|0|False|1|1
14380|4-(3-azabicyclo[3.2.2]nonan-3-ylsulfonyl)aniline|Nc1ccc(S(=O)(=O)N2CC3CCC(CC3)C2)cc1|19|280.3929999999999|2.0795000000000003|63.400000000000006|3|1|0.5714285714285714|2|4|1|19|0|0.8436084694708043|0.3709526474620358|2.955539911597896|-1.1293337136313897|1|0|False|1|1
14381|calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate|CN(C)C=Nc1c(I)cc(I)c(CCC(=O)[O-])c1I|19|596.9520000000002|2.4043|55.73|3|0|0.3333333333333333|5|1|1|19|0|0.298200282940208|0.3931819975461502|3.919125251216826|-0.5535081869383366|0|0|False|1|1
14385|3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide|O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O|20|351.0160000000001|5.258100000000002|49.33|2|2|0.0|2|2|2|20|0|0.7757257779528131|0.4479537930315172|1.8774157953914368|-1.5188692767605552|0|0|False|1|1
14386|N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine;hydrochloride|COc1ccc(CN(CCN(C)C)c2nccs2)cc1|20|291.42|2.719900000000001|28.6|5|0|0.4|7|2|2|20|0|0.7840542650707552|0.5240776652120656|2.2226631638124896|-1.4312414795753952|1|0|False|1|1
14387|N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine|COc1ccc(CN(CCN(C)C)c2nccs2)cc1|20|291.42|2.719900000000001|28.6|5|0|0.4|7|2|2|20|0|0.7840542650707552|0.5240776652120656|2.2226631638124896|-1.4312414795753952|1|0|False|1|1
14388|19-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),5,7,9,11,13,15,17-octaene|Cc1c2c(cc3ccccc13)-c1ccccc1C1OC21|20|258.31999999999994|4.941220000000003|12.53|1|0|0.1578947368421052|0|5|3|20|4|0.5201339718934308|0.2011113502343034|3.062467258901584|0.5780483933307901|1|0|False|1|1
14389|4-(diethylamino)-N-(5-ethyl-2-methoxyphenyl)butanamide|CCc1ccc(OC)c(NC(=O)CCCN(CC)CC)c1|21|292.423|3.318100000000002|41.57|3|1|0.5882352941176471|9|1|1|21|0|0.7589065219199024|0.3487310275374886|1.898602771625804|-1.2693501434579286|1|0|False|1|1
14390|2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|CN(C)CCCC1(O)c2ccccc2CCc2ccccc21|22|295.426|3.3629000000000024|23.47|2|1|0.4|4|3|2|22|0|0.9346653469572128|0.3962259346588711|2.330703576966977|0.119836708296959|1|0|False|1|1
14391|1-(1-bromo-2,2-diphenylethenyl)-3-fluorobenzene|Fc1cccc(C(Br)=C(c2ccccc2)c2ccccc2)c1|22|353.23400000000004|6.137200000000004|0.0|0|0|0.0|3|3|3|22|0|0.4965018047010269|0.3537106415986213|2.018103164879065|-0.6319085166732772|0|0|False|1|1
14394|3-(2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1c2ccccc2CSc2ccc(Cl)cc21|22|332.92|4.002300000000004|4.44|1|1|0.3684210526315789|4|3|2|22|2|0.886229375546029|0.4418702459756848|3.745734120413808|-0.4867654878037|1|0|False|1|1
14395|3-(2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1c2ccccc2CSc2ccc(Cl)cc21|22|331.9120000000001|5.419400000000005|3.24|2|0|0.3684210526315789|4|3|2|22|2|0.7355771982449804|0.4437916752024234|2.876850603930292|-0.8349367044180184|0|0|False|1|1
14396|2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21|22|315.80400000000003|3.605400000000002|35.58|3|1|0.2352941176470588|3|3|2|22|0|0.9396276797749324|0.5195834726130794|2.1744628112810496|-1.22285537730755|1|0|False|1|1
14397|8-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CN(C)CCN1C(=O)c2cc(Cl)ccc2Nc2ccccc21|22|315.80400000000003|3.605400000000002|35.58|3|1|0.2352941176470588|3|3|2|22|0|0.9396276797749324|0.5195834726130794|2.175289114010578|-1.195623469131141|1|0|False|1|1
14398|4-(4-acetyl-3-iodophenoxy)-3,5-diiodobenzoic acid|CC(=O)c1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I|22|633.9450000000002|5.193500000000002|63.60000000000001|3|1|0.0666666666666666|4|2|2|22|0|0.3719583993140518|0.6455710921279303|2.60594734675651|-0.0729196307709317|0|0|False|1|1
14399|2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid|CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O|22|347.242|2.1024|69.64|3|2|0.4666666666666667|9|1|1|22|2|0.6715360741500924|0.410617049370831|2.7085848896445768|-0.3601080146759817|1|0|True|1|1
14400|benzyl-[3-[2-(pyridine-4-carbonyl)hydrazinyl]propanoyl]azanium;chloride|O=C(CCNNC(=O)c1ccncc1)[NH2+]Cc1ccccc1|22|299.354|-0.0037|87.7|4|3|0.1875|7|2|2|22|0|0.4957934856616284|0.6456622263172892|3.016337299494449|-0.9079353791673636|1|0|False|1|1
14404|2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;chloride|Cc1ccc2c(c1)N(CC[NH+](C)C)C(=O)c1ccccc1N2C|23|310.42100000000005|1.86762|27.99|2|1|0.3157894736842105|3|3|2|23|0|0.9372083522804776|0.3911610247800835|2.997632321050757|-0.7971611818000347|1|0|False|1|1
14405|5-[2-(dimethylamino)ethyl]-3,11-dimethylbenzo[b][1,4]benzodiazepin-6-one|Cc1ccc2c(c1)N(CCN(C)C)C(=O)c1ccccc1N2C|23|309.41300000000007|3.284720000000002|26.79|3|0|0.3157894736842105|3|3|2|23|0|0.8703199100891578|0.403756911945301|2.1438287152815256|-1.1532373121076005|1|0|False|1|1
14407|3-(2,9-dichloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1c2cc(Cl)ccc2CSc2ccc(Cl)cc21|23|366.357|6.072800000000005|3.24|2|0|0.3684210526315789|4|3|2|23|2|0.6457804538115715|0.4569888484651732|2.9907616604612386|-0.7021112605203651|0|0|False|1|1
14408|2-chloro-5-[2-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CC(CN1C(=O)c2ccccc2Nc2cc(Cl)ccc21)N(C)C|23|329.8310000000001|3.993900000000002|35.580000000000005|3|1|0.2777777777777778|3|3|2|23|2|0.9243312225951144|0.5277374795610613|2.777764478508578|-1.0287816174462387|1|0|False|1|1
14409|2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CN(C)CCCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21|23|329.8310000000001|3.9955000000000025|35.58|3|1|0.2777777777777778|4|3|2|23|0|0.920692375869632|0.5563313298750276|2.175859062914663|-1.2343380290970043|1|0|False|1|1
14411|5-[2-(dimethylamino)ethyl]-2-methylsulfanyl-11H-benzo[b][1,4]benzodiazepin-6-one|CSc1ccc2c(c1)Nc1ccccc1C(=O)N2CCN(C)C|23|327.4530000000001|3.6739000000000033|35.580000000000005|4|1|0.2777777777777778|4|3|2|23|0|0.8692139824833369|0.6441828700856586|2.365947583624722|-1.1956917801954827|1|0|False|1|1
14412|1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazole;chloride|Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc32)cc1|23|326.851|2.9167000000000014|22.26|2|1|0.3157894736842105|4|4|3|23|0|0.7822120748049375|0.4433832698096969|3.1213363793086755|-1.3554796943536611|1|0|False|1|1
14413|1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;hydrochloride|CCN(CC)CCN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O|24|331.41600000000005|1.7545999999999995|69.72|4|1|0.5|7|2|1|24|2|0.7730283690297194|0.536861432371931|2.927163846937349|-0.7293688743494874|1|0|False|1|1
14414|1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCN(CC)CCN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O|24|331.41600000000005|1.7545999999999995|69.72|4|1|0.5|7|2|1|24|2|0.7730283690297194|0.536861432371931|2.927163846937349|-0.7293688743494874|1|0|False|1|1
14415|ethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium;chloride|CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|24|328.4320000000001|2.5620000000000003|46.53|3|1|0.35|7|2|2|24|0|0.6275620934537514|0.6088501783361235|2.4037691989383525|-0.1138136264331083|1|0|False|1|1
14416|ethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium|CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|24|328.4320000000001|2.5620000000000003|46.53|3|1|0.35|7|2|2|24|0|0.6275620934537514|0.6088501783361235|2.4037691989383525|-0.1138136264331083|1|0|False|1|1
14418|1-(4-fluorophenyl)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one|CN1CCC2(CC1)CCN(CCCC(=O)c1ccc(F)cc1)CC2|24|332.4630000000001|3.5964000000000027|23.55|3|0|0.65|5|3|1|24|0|0.7699271260932344|0.3076563470823381|2.6670482494913177|-0.8999069018560335|1|0|False|1|1
14422|1-phenyl-3-(3-phenylphenyl)benzene|c1ccc(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)cc1|24|306.408|6.687600000000005|0.0|0|0|0.0|3|4|4|24|0|0.3954327589937385|0.2980770648720734|1.0654412458378886|-0.2427594237168375|0|0|False|1|1
14424|N-[2-[3-(dimethylamino)propoxy]phenyl]-3-phenylprop-2-enamide|CN(C)CCCOc1ccccc1NC(=O)C=Cc1ccccc1|24|324.42400000000004|3.669000000000002|41.57|3|1|0.25|8|2|2|24|0|0.5949104267109642|0.573885609571249|1.884879626732492|-0.980367239393463|1|0|False|1|1
14426|diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium;chloride|CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.9521000000000006|46.53|3|1|0.3809523809523809|8|2|2|25|0|0.5925737001831433|0.5990179037945468|2.4803870603524665|-0.0990501811716399|1|0|False|1|1
14427|3-[3-[3-(trifluoromethyl)phenoxy]propyl]-3-azaspiro[5.5]undecane|FC(F)(F)c1cccc(OCCCN2CCC3(CCCCC3)CC2)c1|25|355.4440000000002|5.520600000000005|12.47|2|0|0.7|5|3|1|25|0|0.6448771169574876|0.2239259445874592|2.683871614788309|-1.0964658914874084|0|0|False|1|1
14430|5-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one|CN(C)CCN1C(=O)c2ccccc2Nc2ccc(C(F)(F)F)cc21|25|349.35600000000005|3.9708000000000014|35.58|3|1|0.2777777777777778|3|3|2|25|0|0.9107273702886411|0.5380429437970644|2.3259669552401885|-1.151956311735484|1|0|False|1|1
14431|(16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol|CC12CCC3c4ccc(OC5CCCC5)cc4CCC3C1CC(O)C2O|26|356.506|4.195800000000004|49.69|3|2|0.7391304347826086|2|5|1|26|12|0.8350270995359459|0.3920224383503462|3.888704929483401|1.85487955978865|1|0|False|1|1
14432|2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid|O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O|26|360.3660000000001|1.2286|139.12|6|6|0.2222222222222222|9|2|2|26|4|0.3670978441658636|0.2628717738134418|3.1454550729216546|-0.0783053467239538|0|0|True|1|1
14433|2-(4-chlorophenoxy)-N,N-bis[2-(diethylamino)ethyl]acetamide|CCN(CC)CCN(CCN(CC)CC)C(=O)COc1ccc(Cl)cc1|26|383.96400000000006|3.2310000000000016|36.02|4|0|0.65|13|1|1|26|0|0.5236172252677478|0.3074336825811197|2.214350643309814|-1.3318760060778003|1|0|False|1|1
14434|7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;dihydrochloride|CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|27|387.88600000000014|4.004900000000003|35.91|3|0|0.3333333333333333|6|3|2|27|0|0.7505075074463576|0.5089079985202343|2.4257919537408554|-1.2446006651940666|1|0|False|1|1
14440|2-(2-benzylphenoxy)ethyl-dimethylazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate|C[NH+](C)CCOc1ccccc1Cc1ccccc1|19|256.369|1.8007000000000006|13.670000000000002|1|1|0.2941176470588235|6|2|2|19|0|0.8318707369654597|0.2866716304184208|2.6515345379301127|-0.2443777429001052|1|0|False|1|1
14537|3,4,5,6-tetrachlorobenzene-1,2-diol|Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl|12|247.892|3.7114|40.46|2|2|0.0|0|1|1|12|0|0.4169499017216525|0.2412527960082393|2.474365099012024|0.10901728388215|1|0|True|1|1
14546|3-(2,4-dichlorophenyl)prop-2-enoic acid|O=C(O)C=Cc1ccc(Cl)cc1Cl|13|217.051|3.091200000000001|37.3|1|1|0.0|2|1|1|13|0|0.7724241285398756|0.2104988323678062|1.9070226071516831|-0.6765664312300385|1|0|False|1|1
14548|3-(3,4-dichlorophenyl)prop-2-enoic acid|O=C(O)C=Cc1ccc(Cl)c(Cl)c1|13|217.051|3.091200000000001|37.3|1|1|0.0|2|1|1|13|0|0.7724241285398756|0.2104988323678062|1.825670519239594|-0.326125349163|1|0|False|1|1
14550|1-(2-chlorophenyl)pyrrole-2,5-dione|O=C1C=CC(=O)N1c1ccccc1Cl|14|207.616|1.7694|37.38|2|0|0.0|1|2|1|14|0|0.6585468483808085|0.1922840556672418|2.1313918282956887|-0.8666910266706429|1|0|False|1|1
14551|1-(4-chloro-1H-indol-3-yl)propan-2-ylazanium;chloride|CC([NH3+])Cc1c[nH]c2cccc(Cl)c12|14|209.7|1.9941999999999995|43.43|0|2|0.2727272727272727|2|2|2|14|2|0.7601805451935926|0.2766814888293565|3.453666496848183|-0.3776890913465071|1|0|False|1|1
14554|2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone|O=C(c1cc(Cl)c(Cl)cc1Cl)C(Cl)Cl|14|292.376|4.6332|17.07|1|0|0.125|2|1|1|14|0|0.4409559502995541|0.1606117254104584|2.3818344318459843|-0.5578454775915|1|0|False|1|1
14555|1-(5-chloro-1H-indol-3-yl)propan-2-ylazanium;chloride|CC([NH3+])Cc1c[nH]c2ccc(Cl)cc12|14|209.7|1.9942|43.43|0|2|0.2727272727272727|2|2|2|14|2|0.7601805451935926|0.2766814888293565|3.220664129984278|-0.5771305821304|1|0|False|1|1
14556|1-(6-chloro-1H-indol-3-yl)propan-2-ylazanium;chloride|CC([NH3+])Cc1c[nH]c2cc(Cl)ccc12|14|209.7|1.9942|43.43|0|2|0.2727272727272727|2|2|2|14|2|0.7601805451935926|0.2766814888293565|3.23980732525055|-0.5453906793671522|1|0|False|1|1
14557|1-(6-chloro-1H-indol-3-yl)propan-2-amine|CC(N)Cc1c[nH]c2cc(Cl)ccc12|14|208.692|2.7110000000000003|41.81|1|2|0.2727272727272727|2|2|2|14|2|0.7831608625020178|0.306729874545944|2.47572685187777|-0.5147455012412735|1|0|False|1|1
14559|2-(2-azaniumylethyldisulfanyl)benzoate|[NH3+]CCSSc1ccccc1C(=O)[O-]|14|229.326|0.0323000000000002|67.77|4|1|0.2222222222222222|5|1|1|14|0|0.5712680734964496|0.4597698720641022|3.8468379821418415|-0.4537969629937857|1|0|False|1|1
14560|2-(2-aminoethyldisulfanyl)benzoic acid|NCCSSc1ccccc1C(=O)O|14|229.326|2.0838|63.32000000000001|4|2|0.2222222222222222|5|1|1|14|0|0.597628571751746|0.4819385312015299|2.4186285146862208|-0.2193206888878071|1|0|False|1|1
14568|4-chloro-3-sulfamoylbenzoic acid|NS(=O)(=O)c1cc(C(=O)O)ccc1Cl|14|235.648|0.6856000000000004|97.46|3|2|0.0|2|1|1|14|0|0.7878738207910662|0.3458394688289333|1.7962805856921396|-1.6625037498731|1|0|False|1|1
14570|4-chloro-N-phenylaniline|Clc1ccc(Nc2ccccc2)cc1|14|203.67200000000005|4.083600000000002|12.03|1|1|0.0|2|2|2|14|0|0.7756288634739131|0.2283418844945179|1.245272705767185|-1.2092089634809355|1|0|False|1|1
14572|4-(dimethylsulfamoyl)benzoic acid|CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1|15|229.257|0.6351|74.68|3|1|0.2222222222222222|3|1|1|15|0|0.8247153012975383|0.3739119661115389|1.594141402827585|-1.4434120074727868|1|0|False|1|1
14573|[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol|CC1(c2ccc(Cl)cc2)OCC(CO)O1|15|228.675|1.9204|38.69|3|1|0.4545454545454545|2|2|1|15|4|0.8407466425275975|0.3118646594020846|3.2355207901739984|0.5555256554501068|1|0|False|1|1
14574|1-(4-chloro-1H-indol-3-yl)butan-2-ylazanium;chloride|CCC([NH3+])Cc1c[nH]c2cccc(Cl)c12|15|223.727|2.3843|43.43|0|2|0.3333333333333333|3|2|2|15|2|0.802833857070727|0.3047993291860824|3.567029596316681|-0.35377753288784|1|0|False|1|1
14575|3-(3-amino-2,4,6-triiodophenyl)propanoic acid|Nc1c(I)cc(I)c(CCC(=O)O)c1I|15|542.8800000000002|3.099800000000001|63.32000000000001|2|2|0.2222222222222222|3|1|1|15|0|0.4558608893002314|0.3831435593840312|2.9422135921766976|0.0370993816689533|0|0|False|1|1
14576|3-(3-hydroxy-2,4,6-triiodophenyl)prop-2-enoic acid|O=C(O)C=Cc1c(I)cc(I)c(O)c1I|15|541.848|3.3038000000000003|57.53|2|2|0.0|2|1|1|15|0|0.4463281036926274|0.3493390224119161|3.1721733554903064|0.2989842081774667|0|0|False|1|1
14577|3-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole|ClC(Cl)(Cl)c1nc(-c2ccccc2)no1|15|263.511|3.5633000000000017|38.92|3|0|0.1111111111111111|1|2|2|15|0|0.7384727035587759|0.3629988779967892|2.291543008913808|-1.4377382820064064|1|0|False|1|1
14578|N-(2,2-dichloro-1-hydroxyethyl)-4-fluorobenzamide|O=C(NC(O)C(Cl)Cl)c1ccc(F)cc1|15|252.072|1.6775999999999998|49.33|2|2|0.2222222222222222|3|1|1|15|2|0.634701509477076|0.3024254957095211|2.6749169589540447|-0.8049723387150665|1|0|False|1|1
14579|1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol|COc1cc(C(O)C(O)CO)ccc1O|15|214.217|-0.2126|90.15|5|4|0.4|4|1|1|15|4|0.5564070535227745|0.3235827777180988|2.9129756253388344|1.4228001298054935|1|0|False|1|1
14584|N-ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine|CCNC1C2CCC(C2)C1c1ccccc1|16|215.34000000000003|3.178200000000002|12.03|1|1|0.6|3|3|1|16|8|0.8162923424259393|0.1761094887589831|3.9968839993435967|0.4110518688946312|1|0|False|1|1
14585|2-(2-formylphenyl)benzaldehyde|O=Cc1ccccc1-c1ccccc1C=O|16|210.232|2.978600000000001|34.14|2|0|0.0|3|2|2|16|0|0.7296386646822887|0.3134514599995059|1.9944187094620425|0.0655707765271875|1|0|False|1|1
14586|anthracene-9-carbonitrile|N#Cc1c2ccccc2cc2ccccc12|16|203.244|3.8646800000000017|23.79|1|0|0.0|0|3|3|16|0|0.5087183503137028|0.217816224527532|1.7991668059538952|-0.5280325007795249|1|0|False|1|1
14587|2-chlorotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene|ClC1c2ccccc2CCc2ccccc21|16|228.72199999999995|4.113400000000002|0.0|0|0|0.2|0|3|2|16|0|0.5955521653088177|0.2342785608859395|2.055774334595468|0.0315743161263062|1|0|False|1|1
14588|tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|OC1c2ccccc2CCc2ccccc21|16|210.276|2.866900000000001|20.23|1|1|0.2|0|3|2|16|0|0.7085507884490465|0.2284417631891988|1.9483488026805755|0.2831493947551187|1|0|False|1|1
14589|tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one|O=C1c2ccccc2CCc2ccccc21|16|208.26|3.0162000000000013|17.07|1|0|0.1333333333333333|0|3|2|16|0|0.6500625527750791|0.184618595232557|1.682935709390886|0.0064457792898124|1|0|False|1|1
14591|1-(1-phenylpentan-2-yl)pyrrolidine;hydrochloride|CCCC(Cc1ccccc1)N1CCCC1|16|217.356|3.4936000000000025|3.24|1|0|0.6|5|2|1|16|2|0.7294545465672119|0.2375923801599214|2.287865621554108|-0.6858203565557875|1|0|False|1|1
14592|1-(1-phenylpentan-2-yl)pyrrolidine|CCCC(Cc1ccccc1)N1CCCC1|16|217.356|3.4936000000000025|3.24|1|0|0.6|5|2|1|16|2|0.7294545465672119|0.2375923801599214|2.287865621554108|-0.6858203565557875|1|0|False|1|1
14593|4-(4-nitrophenyl)aniline|Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1|16|214.224|2.844000000000001|69.16|3|1|0.0|2|2|2|16|0|0.4744096606875154|0.497753603193881|1.5996315522714075|-0.8424893144470436|1|0|False|1|1
14594|N-(2,2-dichloro-1-hydroxyethyl)-2-(4-fluorophenyl)acetamide|O=C(Cc1ccc(F)cc1)NC(O)C(Cl)Cl|16|266.09900000000005|1.6064999999999998|49.33|2|2|0.3|4|1|1|16|2|0.6421290859825802|0.3232685449386506|2.7826236392909465|-0.8268091128120624|1|0|False|1|1
14596|[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1|16|223.296|1.9437|29.540000000000003|2|0|0.4166666666666667|2|1|1|16|0|0.7170811018086075|0.1986149468781879|2.632517706117562|-0.2580921527186749|1|0|False|1|1
14604|4-(diethylsulfamoyl)benzoic acid|CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1|17|257.311|1.4153000000000002|74.68|3|1|0.3636363636363636|5|1|1|17|0|0.8651624075291126|0.4233811006942991|1.7084635049174786|-1.4797607076431651|1|0|False|1|1
14606|2-bromoethyl-ethyl-(naphthalen-1-ylmethyl)azanium;bromide|CC[NH+](CCBr)Cc1cccc2ccccc12|17|293.228|2.639500000000001|4.44|0|1|0.3333333333333333|5|2|2|17|2|0.8084251022569018|0.3879752681344279|3.7075043466374673|-0.3026181311859353|1|0|False|1|1
14607|2-bromo-N-ethyl-N-(naphthalen-1-ylmethyl)ethanamine|CCN(CCBr)Cc1cccc2ccccc12|17|292.22|4.056600000000003|3.24|1|0|0.3333333333333333|5|2|2|17|0|0.7512631881683712|0.3638749912583512|1.9915457027196768|-1.0386421067963472|1|0|False|1|1
14608|2-chloroethyl-ethyl-(naphthalen-1-ylmethyl)azanium;chloride|CC[NH+](CCCl)Cc1cccc2ccccc12|17|248.77700000000004|2.4834000000000005|4.44|0|1|0.3333333333333333|5|2|2|17|2|0.7759052880006272|0.3692971616985374|3.6713630593533217|-0.3384623924829117|1|0|False|1|1
14609|2-chloro-N-ethyl-N-(naphthalen-1-ylmethyl)ethanamine|CCN(CCCl)Cc1cccc2ccccc12|17|247.76900000000003|3.9005000000000014|3.24|1|0|0.3333333333333333|5|2|2|17|0|0.7247024843239666|0.3468093285168885|1.8973946823115144|-1.1229411128476177|1|0|False|1|1
14610|7-nitro-9H-fluoren-2-amine|Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2|17|226.235|2.7482000000000006|69.16|3|1|0.0769230769230769|1|3|2|17|0|0.3937652848801117|0.4689236508281714|2.151481966455941|-0.877283957098153|1|0|False|1|1
14611|1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one|O=C(C=Cc1ccccc1)c1ccccc1O|17|224.259|3.2883000000000018|37.3|2|1|0.0|3|2|2|17|0|0.6412736177915347|0.388570501205661|1.6889139915736795|0.2983124416666706|1|0|False|1|1
14612|(2-nitro-2-phenylethenyl)benzene|O=[N+]([O-])C(=Cc1ccccc1)c1ccccc1|17|225.247|3.461400000000002|43.14|2|0|0.0|3|2|2|17|0|0.4557816082475948|0.3389734545621635|2.0002857341168507|-0.3111008445265647|1|0|False|1|1
14613|N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide|CC(=O)Nc1ccc(N(CCCl)CCCl)cc1|17|275.1789999999999|2.929000000000001|32.34|2|1|0.4166666666666667|6|1|1|17|0|0.8094774001766105|0.3044099011271257|2.1395968600729613|-1.2301613446172175|1|0|True|1|1
14614|diethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]azanium;chloride|CC[NH+](CC)Cc1cc(-c2ccccc2)on1|17|231.319|1.7662999999999998|30.47|2|1|0.3571428571428571|5|2|2|17|0|0.8497471221595381|0.3953415330306422|3.2759516681827847|-1.1129013097515996|1|0|False|1|1
14615|N-ethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]ethanamine|CCN(CC)Cc1cc(-c2ccccc2)on1|17|230.311|3.1834000000000016|29.270000000000003|3|0|0.3571428571428571|5|2|2|17|0|0.7896320122859901|0.4087541703659254|1.984000961746366|-1.908159398939541|1|0|False|1|1
14616|3-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole;chloride|c1ccc(-c2cc(C[NH+]3CCCC3)on2)cc1|17|229.303|1.5202999999999998|30.47|2|1|0.3571428571428571|3|3|2|17|0|0.8646869859698922|0.3635222827665595|3.5580177130622754|-1.0352261982584825|1|0|False|1|1
14617|3-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole|c1ccc(-c2cc(CN3CCCC3)on2)cc1|17|228.295|2.937400000000001|29.270000000000003|3|0|0.3571428571428571|3|3|2|17|0|0.808482337017863|0.3768881242532017|1.8389851338767544|-1.869133757337424|1|0|False|1|1
14618|5-phenyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,2-oxazole;chloride|c1ccc(-c2cc(C[NH+]3CCCC3)no2)cc1|17|229.303|1.5202999999999998|30.47|2|1|0.3571428571428571|3|3|2|17|0|0.8646869859698922|0.3635222827665595|3.565722690437841|-1.0707348039416764|1|0|False|1|1
14619|5-phenyl-3-(pyrrolidin-1-ylmethyl)-1,2-oxazole|c1ccc(-c2cc(CN3CCCC3)no2)cc1|17|228.295|2.937400000000001|29.270000000000003|3|0|0.3571428571428571|3|3|2|17|0|0.808482337017863|0.3768881242532017|1.838686491342818|-1.9443602284365|1|0|False|1|1
14620|2-chloroethyl-ethyl-(naphthalen-2-ylmethyl)azanium;chloride|CC[NH+](CCCl)Cc1ccc2ccccc2c1|17|248.77700000000004|2.4834000000000005|4.44|0|1|0.3333333333333333|5|2|2|17|2|0.7759052880006272|0.3692971616985374|3.711598852131972|-0.1896391146202529|1|0|False|1|1
14621|2-chloro-N-ethyl-N-(naphthalen-2-ylmethyl)ethanamine|CCN(CCCl)Cc1ccc2ccccc2c1|17|247.76900000000003|3.9005000000000014|3.24|1|0|0.3333333333333333|5|2|2|17|0|0.7247024843239666|0.3468093285168885|1.8905620292502885|-1.153306959093135|1|0|False|1|1
14623|1-(diaminomethylidene)-2-naphthalen-2-ylguanidine|NC(N)=NC(N)=Nc1ccc2ccccc2c1|17|227.271|1.0594000000000003|102.78|1|3|0.0|1|2|2|17|0|0.5009358378149259|0.2775899204583684|2.3539790818405564|-0.450084523598594|0|0|False|1|1
14624|5-phenylmethoxy-1H-indole|c1ccc(COc2ccc3[nH]ccc3c2)cc1|17|223.275|3.746900000000002|25.02|1|1|0.0666666666666666|3|3|3|17|0|0.718354822015381|0.3241571299670656|1.6915914687183855|-0.6387568899572824|1|0|False|1|1
14629|3-benzyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane|CC12CCC(CN(Cc3ccccc3)C1)C2(C)C|18|243.394|3.9447000000000014|3.24|1|0|0.6470588235294118|2|3|1|18|4|0.7600976562680981|0.2095949015330501|3.7123674978852783|0.1876760857400611|1|0|False|1|1
14632|3-(2-piperidin-1-ium-1-ylethyl)-1,3-benzoxazol-2-one;chloride|O=c1oc2ccccc2n1CC[NH+]1CCCCC1|18|247.31799999999987|0.6632999999999996|39.58|3|1|0.5|3|3|2|18|0|0.8653799999334737|0.4760092640710449|3.6416229731617262|-0.982521413415172|1|0|False|1|1
14633|3-(2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one|O=c1oc2ccccc2n1CCN1CCCCC1|18|246.30999999999983|2.0804|38.38|4|0|0.5|3|3|2|18|0|0.8319184736924156|0.4724690670987309|1.9713535972546143|-1.5847570287982835|1|0|False|1|1
14634|2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|Cc1cc(C(C)(C)C)cc(C)c1CC1=NCC[NH2+]1|18|245.39|2.11894|28.97|1|1|0.5625|2|2|1|18|0|0.8268288379882958|0.2018801797747747|3.68692468815832|-0.3415810825639945|1|0|False|1|1
14635|3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole;chloride|c1ccc(-c2cc(C[NH+]3CCCCC3)on2)cc1|18|243.33|1.9104|30.47|2|1|0.4|3|3|2|18|0|0.8923355478870912|0.3715361985679712|3.4728923490688386|-0.9970430472996222|1|0|False|1|1
14636|3-phenyl-5-(piperidin-1-ylmethyl)-1,2-oxazole|c1ccc(-c2cc(CN3CCCCC3)on2)cc1|18|242.32199999999995|3.327500000000001|29.270000000000003|3|0|0.4|3|3|2|18|0|0.8264070213417469|0.3835313054714966|1.8493615798380687|-1.7846224086519555|1|0|False|1|1
14637|diethyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]azanium;chloride|CC[NH+](CC)CCc1nc(-c2ccccc2)no1|18|246.33400000000003|1.2037999999999995|43.36|3|1|0.4285714285714285|6|2|2|18|0|0.832729065626007|0.5368594465658393|3.1818426449268262|-1.5603570171463277|1|0|False|1|1
14638|5-phenyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-1,2-oxazole;chloride|c1ccc(-c2cc(CC[NH+]3CCCC3)no2)cc1|18|243.33|1.5627999999999995|30.47|2|1|0.4|4|3|2|18|0|0.8831417542307791|0.3892704288243514|3.573105169581659|-1.0724497439558054|1|0|False|1|1
14639|5-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,2-oxazole|c1ccc(-c2cc(CCN3CCCC3)no2)cc1|18|242.32199999999995|2.979900000000001|29.270000000000003|3|0|0.4|4|3|2|18|0|0.8250686063760788|0.403382116696735|1.940607733684221|-1.7213043885429171|1|0|False|1|1
14640|1-(4-fluorophenyl)-4-piperidin-1-ium-1-ylbutan-1-one;chloride|O=C(CCC[NH+]1CCCCC1)c1ccc(F)cc1|18|250.337|1.8573999999999995|21.51|1|1|0.5333333333333333|5|2|1|18|0|0.7914285221225414|0.2205639963412816|3.415680218891323|-0.6344750050151721|1|0|False|1|1
14641|1-(4-fluorophenyl)-4-piperidin-1-ylbutan-1-one|O=C(CCCN1CCCCC1)c1ccc(F)cc1|18|249.329|3.2745000000000024|20.31|2|0|0.5333333333333333|5|2|1|18|0|0.7463847062914089|0.2221651229586058|1.6779692721457593|-1.3497171946625055|1|0|False|1|1
14643|4-benzamidobut-2-ynyl(diethyl)azanium;chloride|CC[NH+](CC)CC#CCNC(=O)c1ccccc1|18|245.346|0.3445000000000009|33.54|1|2|0.4|5|1|1|18|0|0.7209430609251178|0.238495543770886|3.334829905629924|-0.772509138418322|1|0|False|1|1
14644|N-[4-(diethylamino)but-2-ynyl]benzamide|CCN(CC)CC#CCNC(=O)c1ccccc1|18|244.338|1.7615999999999998|32.34|2|1|0.4|5|1|1|18|0|0.8005137429270519|0.2879298774464308|2.1994724395665752|-1.3009020440083778|1|0|False|1|1
14647|3-[(4-chlorophenyl)methyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane|CC12CCC(CN(Cc3ccc(Cl)cc3)C1)C2(C)C|19|277.83900000000006|4.598100000000004|3.24|1|0|0.6470588235294118|2|3|1|19|4|0.7637052532280684|0.2176706331404531|3.777411721470984|-0.1005266637290473|1|0|False|1|1
14649|4-[(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)methyl]aniline|CC12CCC(CN(Cc3ccc(N)cc3)C1)C2(C)C|19|258.409|3.526900000000002|29.26|2|1|0.6470588235294118|2|3|1|19|4|0.8223178761348963|0.2491433408880886|3.899856133662567|0.2417808445386526|1|0|True|1|1
14650|1-amino-4-(methylamino)anthracene-9,10-dione|CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O|19|252.273|2.0859|72.19|4|2|0.0666666666666666|1|3|2|19|0|0.6503424697881136|0.5643458405788999|2.133242267181992|-0.0230790192328052|1|0|True|1|1
14652|2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine|CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1|19|272.329|2.4048000000000007|51.44|4|0|0.0714285714285714|2|3|3|19|0|0.7195215313045785|0.535349728836567|2.0125745845501584|-2.38829960682541|1|0|False|1|1
14653|2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid|NC(Cc1ccc(N(CCF)CCCl)cc1)C(=O)O|19|288.74999999999994|1.6557000000000002|66.56|3|2|0.4615384615384615|8|1|1|19|2|0.7140673020026622|0.4301071413804611|2.8743123694734614|-0.2278156740159473|1|0|True|1|1
14654|3-(4-nitrophenyl)-1-phenylprop-2-en-1-one|O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1|19|253.25700000000003|3.4909000000000017|60.21|3|0|0.0|4|2|2|19|0|0.3624325584082813|0.4880078523381319|1.7260309948065693|-0.6255288220187896|1|0|False|1|1
14655|1-nitro-4-(4-nitrophenyl)sulfanylbenzene|O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1|19|276.273|3.654200000000002|86.28|5|0|0.0|4|2|2|19|0|0.6279229323801765|0.6137440096289511|1.967130220737868|-1.0481039432998944|1|0|False|1|1
14656|carbamimidoyl(diphenyl)azanium;nitrate|N=C(N)[NH+](c1ccccc1)c1ccccc1|16|212.276|1.4281700000000004|54.31|1|3|0.0|2|2|2|16|0|0.5116559473282003|0.2920603310939083|3.482254160967061|-0.0063675688125999|1|0|False|1|1
14657|1,1-diphenylguanidine|N=C(N)N(c1ccccc1)c1ccccc1|16|211.268|2.7181700000000006|53.11000000000001|1|2|0.0|2|2|2|16|0|0.5924304791785832|0.3267789164861464|1.9566578398968275|-0.4749235443547875|1|0|False|1|1
14659|3-amino-5,5-diphenylimidazolidine-2,4-dione|NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O|20|267.288|1.3556999999999997|75.43|3|2|0.0666666666666666|2|3|2|20|0|0.4897938057845888|0.5242884742292016|2.329650208346904|-0.4498133679590499|1|0|False|1|1
14660|3-methyl-2-(2-morpholin-4-ylethyl)-2-phenylbutanenitrile|CC(C)C(C#N)(CCN1CCOCC1)c1ccccc1|20|272.39199999999994|2.826280000000001|36.260000000000005|3|0|0.5882352941176471|5|2|1|20|2|0.8266939504604717|0.3182891532299537|2.7962318217763844|-0.7808736450874703|1|0|False|1|1
14661|4-(dimethylamino)-2-ethyl-2-naphthalen-1-ylbutanenitrile|CCC(C#N)(CCN(C)C)c1cccc2ccccc12|20|266.38800000000003|3.962880000000004|27.03|2|0|0.3888888888888889|5|2|2|20|2|0.8186474827475612|0.3414346863895348|2.847583701475632|-0.6114403795065599|1|0|False|1|1
14664|[1-(4-ethoxy-N-methylanilino)-3-hydroxy-1-oxobutan-2-yl]-dimethylazanium;chloride|CCOc1ccc(N(C)C(=O)C(C(C)O)[NH+](C)C)cc1|20|281.376|-0.0579999999999987|54.21|3|2|0.5333333333333333|6|1|1|20|4|0.7681030151910264|0.4108379212078794|3.790070333856689|-0.8183239935771647|1|0|False|1|1
14665|2-(dimethylamino)-N-(4-ethoxyphenyl)-3-hydroxy-N-methylbutanamide|CCOc1ccc(N(C)C(=O)C(C(C)O)N(C)C)cc1|20|280.368|1.3590999999999998|53.01|4|1|0.5333333333333333|6|1|1|20|4|0.8546295319814272|0.4832639911526548|3.0149051669481253|-0.7695302496536198|1|0|False|1|1
14667|methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium;chloride|C[NH2+]CCCC1c2ccccc2C=Cc2ccccc21|20|264.39200000000005|3.2757000000000023|16.61|0|1|0.2631578947368421|4|3|2|20|0|0.816233930572774|0.2671119542395847|3.134024791480095|0.314710846531495|1|0|False|1|1
14668|N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine;hydrochloride|CC(CN1c2ccccc2Sc2cccnc21)N(C)C|20|285.416|3.634400000000002|19.370000000000005|4|0|0.3125|3|3|2|20|2|0.8569759910442083|0.4262821843142798|2.945483643638731|-1.340614627031515|1|0|False|1|1
14669|N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;hydrochloride|CN(C)CCCN1c2ccccc2Sc2cccnc21|20|285.41600000000005|3.636000000000003|19.37|4|0|0.3125|4|3|2|20|0|0.853624593784735|0.4493800567102583|2.3133272012269828|-1.5125957666810452|1|0|False|1|1
14670|N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine|CN(C)CCCN1c2ccccc2Sc2cccnc21|20|285.41600000000005|3.636000000000003|19.37|4|0|0.3125|4|3|2|20|0|0.853624593784735|0.4493800567102583|2.3133272012269828|-1.5125957666810452|1|0|False|1|1
14671|2-[3-(butanoylamino)-2,4,6-triiodophenoxy]acetic acid|CCCC(=O)Nc1c(I)cc(I)c(OCC(=O)O)c1I|20|614.9430000000002|3.7024000000000017|75.63|3|2|0.3333333333333333|6|1|1|20|0|0.4796549496117137|0.4944402863929383|2.716323923112773|-0.58807313871279|0|0|False|1|1
14672|4-(4,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one|CC1(C)CCN(CCCC(=O)c2ccc(F)cc2)CC1|20|277.3830000000001|3.910600000000003|20.31|2|0|0.5882352941176471|5|2|1|20|0|0.7605096690067816|0.2296428300020994|1.990344092094734|-0.85008871699574|1|0|False|1|1
14673|4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one|O=C(CCCN1CCC2(CCCCC2)CC1)c1cccs1|21|305.4869999999999|4.757300000000005|20.31|3|0|0.7222222222222222|5|3|1|21|0|0.7311741543848987|0.2903982308627744|2.771588626835399|-1.1363495002811477|1|0|False|1|1
14674|3-[2-(4-fluorophenoxy)ethyl]-3-azaspiro[5.5]undecane|Fc1ccc(OCCN2CCC3(CCCCC3)CC2)cc1|21|291.41|4.250800000000004|12.47|2|0|0.6666666666666666|4|3|1|21|0|0.8219708502762013|0.2049230815838394|2.4793543836592207|-0.9984057953345812|1|0|False|1|1
14675|3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride|CN(C)CCC=C1c2ccccc2COc2ccccc21|21|279.383|3.9624000000000033|12.47|2|0|0.2631578947368421|3|3|2|21|0|0.8428637069733037|0.2708206638450572|2.284718778061426|-0.0524830044393762|1|0|False|1|1
14676|10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride|CN1CCC(CN2c3ccccc3Sc3ccccc32)C1|21|296.4390000000001|4.241000000000003|6.48|3|0|0.3333333333333333|2|4|2|21|2|0.8181633544074803|0.2341024637770883|2.637948676463191|-1.0129406942722|1|0|True|1|1
14677|10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine|CN1CCC(CN2c3ccccc3Sc3ccccc32)C1|21|296.4390000000001|4.241000000000003|6.48|3|0|0.3333333333333333|2|4|2|21|2|0.8181633544074803|0.2341024637770883|2.637948676463191|-1.0129406942722|1|0|True|1|1
14678|1-[(2-methoxyphenyl)diazenyl]naphthalen-2-ol|COc1ccccc1N=Nc1c(O)ccc2ccccc12|21|278.31100000000004|4.969400000000004|54.18000000000001|4|1|0.0588235294117647|3|3|3|21|0|0.687545067720485|0.7106585597867369|2.1887921702430138|-0.3282427863221762|1|0|True|1|1
14680|1-(2,2-diphenylethenyl)-2-fluorobenzene|Fc1ccccc1C=C(c1ccccc1)c1ccccc1|21|274.338|5.4146000000000045|0.0|0|0|0.0|3|3|3|21|0|0.5597393719236915|0.3273766747695938|1.7237818338316728|-0.6359858116713382|0|0|False|1|1
14681|1-chloro-4-(2,2-diphenylethenyl)benzene|Clc1ccc(C=C(c2ccccc2)c2ccccc2)cc1|21|290.793|5.928900000000005|0.0|0|0|0.0|3|3|3|21|0|0.52452557253081|0.3325166470564335|1.6265505683229886|-0.4466591451540048|0|0|False|1|1
14682|1-(2,2-diphenylethenyl)-4-fluorobenzene|Fc1ccc(C=C(c2ccccc2)c2ccccc2)cc1|21|274.338|5.4146000000000045|0.0|0|0|0.0|3|3|3|21|0|0.5597393719236915|0.3273766747695938|1.6323168214247268|-0.5536523176582427|0|0|False|1|1
14683|4,7-diamino-2-phenylpteridine-6-carboxamide|NC(=O)c1nc2c(N)nc(-c3ccccc3)nc2nc1N|21|281.27900000000005|0.3500999999999997|146.69|7|3|0.0|2|3|3|21|0|0.6134873172694236|0.4495680595960761|2.4189588746694586|-0.8433701963241095|0|0|False|1|1
14684|5-(4H-imidazol-2-ylmethyl)-6,11-dihydrobenzo[c][1]benzazepine|C1=NC(CN2Cc3ccccc3Cc3ccccc32)=NC1|21|275.355|3.080300000000001|27.96|3|0|0.2222222222222222|2|4|2|21|0|0.8274553309517205|0.3635123972828962|2.876417246805796|-0.3264209749872381|1|0|False|1|1
14685|4,6-diphenoxy-1,3,5-triazin-2-amine|Nc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1|21|280.287|3.038400000000001|83.15|6|1|0.0|4|3|3|21|0|0.7904442928577933|0.7552810303851178|2.030069923161697|-0.6600689974939904|1|0|False|1|1
14686|3-[3-(4-fluorophenoxy)propyl]-3-azaspiro[5.5]undecane|Fc1ccc(OCCCN2CCC3(CCCCC3)CC2)cc1|22|305.437|4.640900000000005|12.47|2|0|0.6842105263157895|5|3|1|22|0|0.734758674970544|0.2132596655540911|2.4911459547333337|-1.005282394438464|1|0|False|1|1
14689|2-methyl-2-naphthalen-1-yl-4-piperidin-1-ylbutanenitrile|CC(C#N)(CCN1CCCCC1)c1cccc2ccccc12|22|292.42600000000004|4.497080000000004|27.03|2|0|0.45|4|3|2|22|2|0.8294552773916759|0.3430068008108672|2.7661788319522707|-0.8218503562637408|1|0|False|1|1
14690|N,N-dimethyl-3-(5-methyl-6H-benzo[c][1]benzazepin-11-ylidene)propan-1-amine|CN(C)CCC=C1c2ccccc2CN(C)c2ccccc21|22|292.426|4.019800000000004|6.48|2|0|0.3|3|3|2|22|0|0.8428106406658677|0.205337001765814|2.3500112692746686|-0.2177419662811681|1|0|False|1|1
14691|1-(1,2-diphenylethenyl)-4-methoxybenzene|COc1ccc(C(=Cc2ccccc2)c2ccccc2)cc1|22|286.374|5.284100000000004|9.23|1|0|0.0476190476190476|4|3|3|22|0|0.5925105158143258|0.2441089038014895|1.6241690376601277|-0.2285594060513409|0|0|False|1|1
14692|1-(1H-indol-3-yl)-N-(1H-indol-3-ylmethylideneamino)methanimine|C(=NN=Cc1c[nH]c2ccccc12)c1c[nH]c2ccccc12|22|286.338|4.102200000000002|56.3|2|2|0.0|3|4|4|22|0|0.4206418129768733|0.4557019599655124|2.5900534271168265|-0.3670645630180045|1|0|False|1|1
14694|2-(dimethylamino)ethanol;2-methyl-4-(4-phenylphenyl)butanoic acid|CC(CCc1ccc(-c2ccccc2)cc1)C(=O)O|19|254.329|4.006900000000003|37.3|1|1|0.2352941176470588|5|2|2|19|2|0.8750149823223052|0.3626435648954851|2.047675091366953|0.306017023536279|1|0|False|1|1
14695|2-methyl-4-(4-phenylphenyl)butanoic acid|CC(CCc1ccc(-c2ccccc2)cc1)C(=O)O|19|254.329|4.006900000000003|37.3|1|1|0.2352941176470588|5|2|2|19|2|0.8750149823223052|0.3626435648954851|2.047675091366953|0.306017023536279|1|0|False|1|1
14696|4-(2-azaspiro[4.6]undecan-2-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC2(CCCCCC2)C1)c1ccc(F)cc1|23|317.4479999999999|4.834900000000005|20.31|2|0|0.65|5|3|1|23|0|0.7246357957333827|0.2399358509364757|2.619895656751975|-0.8895658536663086|1|0|False|1|1
14701|1-fluoro-4-[2-(4-methoxyphenyl)-2-phenylethenyl]benzene|COc1ccc(C(=Cc2ccc(F)cc2)c2ccccc2)cc1|23|304.36400000000003|5.423200000000004|9.23|1|0|0.0476190476190476|4|3|3|23|0|0.5844875133626082|0.2487949595216196|1.7008042965100003|-0.6049150509250389|0|0|False|1|1
14702|N,N-bis(2-fluoroethyl)-4-[(4-methoxyphenyl)iminomethyl]aniline|COc1ccc(N=Cc2ccc(N(CCF)CCF)cc2)cc1|23|318.367|4.191200000000003|24.83|3|0|0.2777777777777778|8|2|2|23|0|0.6817881413826333|0.4224549668028133|2.57673277996684|-1.193534157418561|1|0|False|1|1
14704|3-methyl-2-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylbutanenitrile|CC(C)C(C#N)(CCN1CCOCC1)c1cccc2ccccc12|24|322.452|3.9794800000000032|36.260000000000005|3|0|0.4761904761904761|5|3|2|24|2|0.8352061020524619|0.4770169562206013|2.867538550494661|-0.7541994921857377|1|0|False|1|1
14705|4-(7,9-dimethyl-8-oxa-2-azaspiro[4.5]decan-2-yl)-1-(4-fluorophenyl)butan-1-one|CC1CC2(CCN(CCCC(=O)c3ccc(F)cc3)C2)CC(C)O1|24|333.4470000000001|4.068100000000003|29.540000000000003|3|0|0.65|5|3|1|24|4|0.7609155006979077|0.3248198555139759|3.731841096376421|-0.7443475985891183|1|0|False|1|1
14706|1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide|CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1|24|321.46399999999994|4.159100000000004|23.47|2|1|0.4545454545454545|3|4|2|24|6|0.917412779808798|0.3873496920811333|3.909002823601111|1.077422332064904|1|0|False|1|1
14707|1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol|CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1|24|321.46399999999994|4.159100000000004|23.47|2|1|0.4545454545454545|3|4|2|24|6|0.917412779808798|0.3873496920811333|3.909002823601111|1.077422332064904|1|0|False|1|1
14710|5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;bromide|CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21|24|314.41200000000003|4.131800000000002|55.92|2|2|0.0952380952380952|2|4|4|24|0|0.3319037898661971|0.4340935442818549|2.485018088270955|0.2714126882606084|1|0|True|1|1
14711|4-[benzyl(methyl)amino]-2-naphthalen-1-ylbutanenitrile|CN(CCC(C#N)c1cccc2ccccc12)Cc1ccccc1|24|314.432|4.969080000000004|27.03|2|0|0.2272727272727272|6|3|3|24|2|0.6421141573074414|0.3989206906313821|2.599971259524761|-0.9426069653717748|1|0|False|1|1
14712|3-methyl-2-naphthalen-1-yl-2-(2-piperidin-1-ylethyl)pentanenitrile|CCC(C)C(C#N)(CCN1CCCCC1)c1cccc2ccccc12|25|334.507|5.523280000000006|27.03|2|0|0.5217391304347826|6|3|2|25|4|0.6948944373545087|0.3700205154866706|3.1955941273269453|-0.535099797934112|0|0|False|1|1
14713|3-methyl-2-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylpentanenitrile|CCC(C)C(C#N)(CCN1CCOCC1)c1cccc2ccccc12|25|336.479|4.3695800000000045|36.260000000000005|3|0|0.5|6|3|2|25|4|0.785736749625268|0.4882011896615753|3.258569127326944|-0.7221432041611081|1|0|False|1|1
14714|2-phenyl-4-piperidin-1-yl-2-(2-piperidin-1-ylethyl)butanenitrile|N#CC(CCN1CCCCC1)(CCN1CCCCC1)c1ccccc1|25|339.527|4.199980000000004|30.270000000000003|3|0|0.6818181818181818|7|3|1|25|0|0.7456479429495803|0.3308369195091958|2.392063086488493|-0.6862370441488879|1|0|False|1|1
14715|4-morpholin-4-yl-2-(2-morpholin-4-ylethyl)-2-phenylbutanenitrile|N#CC(CCN1CCOCC1)(CCN1CCOCC1)c1ccccc1|25|343.471|1.89258|48.73|5|0|0.65|7|3|1|25|0|0.7566577458261167|0.4428130808192408|2.5146090324344392|-0.8732804503758841|1|0|False|1|1
14718|7-chloro-1-[1-(dimethylamino)propan-2-yl]-5-phenyl-3H-1,4-benzodiazepin-2-one;dihydrochloride|CC(CN(C)C)N1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21|25|355.8690000000001|3.4741000000000017|35.91|3|0|0.3|4|3|2|25|2|0.8414387904604383|0.4785225150064524|2.944953208194903|-0.843089891344172|1|0|False|1|1
14719|7-chloro-1-[1-(dimethylamino)propan-2-yl]-5-phenyl-3H-1,4-benzodiazepin-2-one|CC(CN(C)C)N1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21|25|355.8690000000001|3.4741000000000017|35.91|3|0|0.3|4|3|2|25|2|0.8414387904604383|0.4785225150064524|2.944953208194903|-0.843089891344172|1|0|False|1|1
14720|2,2,9-trimethyl-3,4-dihydro-1H-picene|Cc1cccc2c1ccc1c3ccc4c(c3ccc21)CC(C)(C)CC4|25|324.4670000000001|6.969520000000006|0.0|0|0|0.28|0|5|4|25|0|0.3063431835818641|0.2501864369921664|2.351639697715104|0.469067705668812|0|0|False|1|1
14725|5-cyclohexyl-1,3-diphenyl-1,3-diazinane-2,4,6-trione|O=C1C(C2CCCCC2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1|27|362.4290000000001|4.382900000000004|57.690000000000005|3|0|0.3181818181818182|3|4|2|27|0|0.7613825631454922|0.5149624898424358|2.172219452962281|-0.3884488432358184|1|0|False|1|1
14727|7-chloro-1-[3-(diethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;dihydrochloride|CCN(CC)CCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21|27|383.92300000000006|4.255900000000003|35.91|3|0|0.3636363636363636|7|3|2|27|0|0.7158682023626106|0.5065640261277637|2.3345117760238345|-1.1310959403141776|1|0|False|1|1
14728|7-chloro-1-[3-(diethylamino)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one|CCN(CC)CCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21|27|383.92300000000006|4.255900000000003|35.91|3|0|0.3636363636363636|7|3|2|27|0|0.7158682023626106|0.5065640261277637|2.3345117760238345|-1.1310959403141776|1|0|False|1|1
14731|N-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]phenyl]acetamide|COc1ccc(CCN2CCN(c3ccccc3NC(C)=O)CC2)cc1OC|28|383.49200000000025|3.0269000000000013|54.040000000000006|5|1|0.4090909090909091|7|3|2|28|0|0.7965396566068264|0.8023242919799276|1.919438313893432|-1.1721649250717323|1|0|False|1|1
14734|4-morpholin-4-yl-2-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylbutanenitrile|N#CC(CCN1CCOCC1)(CCN1CCOCC1)c1cccc2ccccc12|29|393.53100000000006|3.045780000000001|48.73|5|0|0.5416666666666666|7|4|2|29|0|0.7236579829288438|0.6613265916327852|2.5942600914675573|-0.8060561668058415|1|0|False|1|1
14739|N-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]phenyl]acetamide|CC(=O)Nc1ccc(N2CCN(CCCN(C)C)CC2)cc1|22|304.438|1.7187|38.82000000000001|4|1|0.5882352941176471|6|2|1|22|0|0.8684200335654227|0.4614154395475502|1.8328603298914723|-1.836970914923264|1|0|True|1|1
14761|2,7-ditert-butylnaphthalene-1-sulfonic acid|CC(C)(C)c1ccc2ccc(C(C)(C)C)c(S(=O)(=O)O)c2c1|22|320.454|4.681500000000004|54.370000000000005|2|1|0.4444444444444444|1|2|2|22|0|0.7760743958451592|0.4098322957672334|2.434095826822384|-0.3494564956945817|1|0|False|1|1
14838|4-[2-[5-[(2,4-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid|Cc1ccc(NN=c2c(=O)ccc(=NNc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1|30|426.4540000000002|1.00174|137.29|8|3|0.1|5|3|3|30|0|0.4087736549760158|0.5437450049243124|2.754372086491667|-0.8648180289466268|1|0|True|1|1
14839|5-bromo-N-(4-bromophenyl)-2-hydroxybenzamide|O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O|18|371.028|4.169500000000001|49.33|2|2|0.0|2|2|2|18|0|0.832922589957721|0.4559242253642858|1.679226502914993|-1.1520608599576112|1|0|False|1|1
14842|benzyl-dimethyl-[2-[2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride|Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C|31|426.66500000000025|6.380820000000007|18.46|2|0|0.5714285714285714|11|2|2|31|0|0.3064649978277644|0.2702212426366143|2.675000355186109|-0.4920096893245774|0|0|False|1|1
14843|benzyl-dimethyl-[2-[2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium|Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C|31|426.66500000000025|6.380820000000007|18.46|2|0|0.5714285714285714|11|2|2|31|0|0.3064649978277644|0.2702212426366143|2.675000355186109|-0.4920096893245774|0|0|False|1|1
14868|3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide|O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O|19|449.924|4.932000000000001|49.33|2|2|0.0|2|2|2|19|0|0.6824612195113207|0.4788783376502858|1.936902197962386|-1.0354010850297366|1|0|False|1|1
14869|5-chloro-2-hydroxy-N-phenylbenzamide|O=C(Nc1ccccc1)c1cc(Cl)ccc1O|17|247.681|3.2979000000000016|49.33|2|2|0.0|2|2|2|17|0|0.8555243849582214|0.4012680015240022|1.451267543379018|-1.3449710712212355|1|0|False|1|1
14872|1-[3-(2-phenylethenyl)phenyl]ethanone|CC(=O)c1cccc(C=Cc2ccccc2)c1|17|222.287|4.059600000000003|17.07|1|0|0.0625|3|2|2|17|0|0.5650630196433032|0.2276237644968297|1.6560760009928313|0.0028752121635529|1|0|False|1|1
14874|4,7-di(propan-2-yl)naphthalene-2-sulfonic acid|CC(C)c1ccc2c(C(C)C)cc(S(=O)(=O)O)cc2c1|20|292.4|4.333300000000003|54.370000000000005|2|1|0.375|3|2|2|20|0|0.8564282866524648|0.4613231026298451|2.2097427910373018|-0.33575638234451|1|0|False|1|1
14875|2-phenoxydecan-1-ol|CCCCCCCCC(CO)Oc1ccccc1|18|250.382|4.176900000000003|29.46|2|1|0.625|10|1|1|18|2|0.6312681234915919|0.2234073412634115|2.3150084377396745|0.6747563286079501|1|0|False|1|1
14876|6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol|CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21|23|314.46900000000005|5.735800000000006|29.46|2|1|0.6190476190476191|4|3|1|23|4|0.5673159936374234|0.3020609866927928|3.4269768948933663|2.1854992453431348|0|0|False|1|1
14879|2,2-dimethylpropanoic acid;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
14880|(8R,9S,13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
14885|4-[(4-aminophenyl)-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline|CN=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1|23|301.393|3.849700000000002|64.39999999999999|3|2|0.05|2|3|2|23|0|0.8274733997593128|0.5521148443380629|2.7054894233234847|-0.1173126678653521|1|0|False|1|1
14886|[4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium|CCNc1cc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc2ccccc12|36|478.7040000000002|7.539000000000009|18.28|2|1|0.303030303030303|9|4|3|36|0|0.3202616666338965|0.4086769933307482|3.030042546356505|-0.5657660142002305|0|0|True|1|1
14889|sodium;bis(4-amino-9,10-dioxoanthracen-1-yl)azanium;sulfite|Nc1ccc([NH2+]c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O|35|460.4690000000003|2.9284000000000017|136.92999999999998|6|3|0.0|2|6|4|35|0|0.3399231371059033|0.5546410355428262|3.0353651059828577|0.0632891635270942|0|0|True|1|1
14890|1-(4-amino-9,10-dihydroxyanthracen-1-yl)imino-4-iminoanthracene-9,10-dione|N=c1ccc(=Nc2ccc(N)c3c(O)c4ccccc4c(O)c23)c2c(=O)c3ccccc3c(=O)c1=2|35|459.4610000000003|3.172250000000001|136.83|7|4|0.0|1|6|4|35|0|0.170057668942241|0.3575029814923042|3.402188188663453|0.0769046104626542|1|0|True|1|1
14895|3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide|O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1|28|430.4200000000001|0.7597999999999994|178.61999999999998|8|2|0.1428571428571428|9|2|2|28|0|0.3322490394006562|0.4139621501941106|2.2511739414237955|-1.3154109615634642|0|0|False|1|1
14939|1,3,5-trichloro-2-(chloromethyl)benzene|ClCc1c(Cl)cc(Cl)cc1Cl|11|229.921|4.385600000000001|0.0|0|0|0.1428571428571428|1|1|1|11|0|0.6272935050716231|0.1730779201611073|2.226096357517388|-0.7129274231647365|1|0|False|1|1
14949|2,3,5,6-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine|COc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CN1CCCC1C3|29|393.4830000000002|4.547900000000004|40.16|5|0|0.4166666666666667|4|5|3|29|2|0.6084784457789|0.6742110328354904|3.020612848789054|0.6865116250484656|1|0|False|1|1
14978|4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide|NC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12|22|309.28200000000004|-2.2761|169.74000000000004|9|5|0.4166666666666667|3|3|2|22|8|0.422034168988062|0.1826850784097004|3.708801055498167|0.8069692446813409|0|0|False|1|1
14985|(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol|Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2|31|430.7170000000003|8.840260000000002|29.46|2|1|0.7931034482758621|12|2|1|31|6|0.3586439444789777|0.2406442796244643|3.77976479049606|1.4998346307745098|0|0|False|1|1
14986|2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol|Cc1c(O)cc2c(c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2|30|416.6900000000003|8.531840000000004|29.46|2|1|0.7857142857142857|12|2|1|30|6|0.3697007878533773|0.240826592478067|3.7857839269221234|1.5706428654190534|0|0|False|1|1
14992|2-aminoethanol;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide|O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O|21|327.12300000000005|3.859500000000001|92.47|4|2|0.0|3|2|2|21|0|0.6611804498474478|0.710152123346485|1.8860258066669875|-1.823803243785857|1|0|False|1|1
14993|4-tritylmorpholine|c1ccc(C(c2ccccc2)(c2ccccc2)N2CCOCC2)cc1|25|329.4430000000001|4.310700000000004|12.47|2|0|0.217391304347826|4|4|3|25|0|0.6614075648911522|0.331072963725479|1.93427319921884|-0.5666340933683239|1|0|False|1|1
14994|2-tert-butyl-4,6-dinitrophenol|CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O|17|240.215|2.5061000000000013|106.51|5|1|0.4|2|1|1|17|0|0.630808759852457|0.4195230469686727|2.3276833975829536|-0.8036434784656764|1|0|False|1|1
14995|1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1CCC2|25|342.3910000000002|3.236900000000002|53.99|5|0|0.35|4|3|2|25|0|0.8537272486367304|0.6301033517766205|2.3341004669458734|0.717145763354456|1|0|False|1|1
14998|diethyl-[1-(2-methoxy-2,2-diphenylacetyl)oxypropan-2-yl]azanium;chloride|CC[NH+](CC)C(C)COC(=O)C(OC)(c1ccccc1)c1ccccc1|26|356.48600000000005|2.4330000000000016|39.97|3|1|0.4090909090909091|9|2|2|26|2|0.7017344484599359|0.5160521941687443|3.6174649102249576|-0.0390242177472334|1|0|False|1|1
15000|diethyl-[2-(2-methoxy-2,2-diphenylacetyl)oxypropyl]azanium;chloride|CC[NH+](CC)CC(C)OC(=O)C(OC)(c1ccccc1)c1ccccc1|26|356.48600000000005|2.4330000000000016|39.97|3|1|0.4090909090909091|9|2|2|26|2|0.7017344484599359|0.5160521941687443|3.668504109381965|-0.001897679391023|1|0|False|1|1
15007|3,5-ditert-butyl-4-hydroxybenzoic acid|CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O|18|250.338|3.685400000000002|57.53|2|2|0.5333333333333333|1|1|1|18|0|0.7988780653068883|0.2755309705013982|2.137012349068838|0.1676105576269166|1|0|False|1|1
15009|N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide;methanesulfonic acid|CNCC(O)c1cccc(NS(C)(=O)=O)c1|16|244.316|0.3109000000000002|78.43|4|3|0.4|5|1|1|16|2|0.6963629214070319|0.43409165591136|2.534893406732806|-0.7043961502077998|1|0|False|1|1
15010|N-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]methanesulfonamide|CNCC(O)c1cccc(NS(C)(=O)=O)c1|16|244.316|0.3109000000000002|78.43|4|3|0.4|5|1|1|16|2|0.6963629214070319|0.43409165591136|2.534893406732806|-0.7043961502077998|1|0|False|1|1
15011|5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol|OC1c2ccccc2-c2cc3ccc4ccccc4c3cc2C1O|24|312.36800000000005|4.740400000000004|40.46|2|2|0.0909090909090909|0|5|4|24|4|0.4603972435110138|0.3571588700456018|2.958792123711749|0.5138016427786501|1|0|False|1|1
15019|(17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCc3c(ccc4cc(O)ccc34)C1CCC2O|20|268.356|3.7362000000000033|40.46|2|2|0.4444444444444444|0|4|2|20|6|0.7638908564496981|0.3490630505652166|3.4307308441127464|2.1780396634482906|1|0|False|1|1
15022|2-methyl-4-morpholin-4-yl-2-phenylbutanenitrile|CC(C#N)(CCN1CCOCC1)c1ccccc1|18|244.338|2.19018|36.260000000000005|3|0|0.5333333333333333|4|2|1|18|2|0.8142822906504374|0.2991250649416785|2.7777655383313924|-1.1993918475071612|1|0|False|1|1
15023|2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanenitrile|CC(C)C(C#N)(CCN(C)C)c1cccc2ccccc12|21|280.415|4.208880000000004|27.03|2|0|0.4210526315789473|5|2|2|21|2|0.8200653602568547|0.3468614316779845|2.8391944367096187|-0.3435091377941285|1|0|False|1|1
15024|7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2C(F)(F)F)c2cc([N+](=O)[O-])ccc2N1|25|349.268|3.403100000000002|84.6|4|1|0.125|2|3|2|25|0|0.6660132995975723|0.6690503657314317|2.558185015440856|-0.895286099503368|1|0|False|1|1
15028|2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylethylazanium;chloride|[NH3+]CCSC(C[N+](=O)[O-])c1ccc2c(c1)OCO2|18|271.318|0.7082000000000002|89.24000000000001|5|1|0.4545454545454545|6|2|1|18|2|0.6076321579168067|0.5095926389156052|3.815028904151092|-0.3690460211518556|1|0|False|1|1
15029|2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylethanamine|NCCSC(C[N+](=O)[O-])c1ccc2c(c1)OCO2|18|270.31|1.425|87.62|6|1|0.4545454545454545|6|2|1|18|2|0.6210951991841025|0.4843757672816763|3.248979130395437|-0.2952536303859944|1|0|False|1|1
15030|2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium;chloride|[NH3+]CCSC(C[N+](=O)[O-])c1ccccc1Cl|16|261.754|1.6329000000000005|70.78|3|1|0.4|6|1|1|16|2|0.6250124058699137|0.4295360037102565|3.7947130847292287|-0.93381986200515|1|0|False|1|1
15031|2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine|NCCSC(C[N+](=O)[O-])c1ccccc1Cl|16|260.746|2.3497000000000003|69.16|4|1|0.4|6|1|1|16|2|0.6296701638587627|0.503019497279147|3.1386099378760832|-0.8508034223935563|1|0|False|1|1
15035|4-[(4-nitrophenyl)diazenyl]phenol|O=[N+]([O-])c1ccc(N=Nc2ccc(O)cc2)cc1|18|243.22200000000004|3.7158000000000015|88.09|5|1|0.0|3|2|2|18|0|0.5058099676815752|0.6687216946987314|2.176324928254358|-0.7051383906512222|1|0|True|1|1
15040|N-[dimethylamino-(2,3,4,5,6-pentachlorophenoxy)phosphoryl]-N-methylmethanamine|CN(C)P(=O)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)N(C)C|20|400.45700000000016|5.5637000000000025|32.78|2|0|0.4|4|1|1|20|0|0.3761373845261879|0.2802268815469471|3.17462748769913|-0.108417348780095|0|0|False|1|1
15042|[4-(5-chloro-2-methylsulfanylphenyl)-4-phenylbut-3-enyl]-dimethylazanium;chloride|CSc1ccc(Cl)cc1C(=CCC[NH+](C)C)c1ccccc1|22|332.92|4.028200000000003|4.44|1|1|0.2631578947368421|6|2|2|22|0|0.7825054273239817|0.4566945155747576|3.17803204205028|-0.5317410618926774|1|0|False|1|1
15043|4-(5-chloro-2-methylsulfanylphenyl)-N,N-dimethyl-4-phenylbut-3-en-1-amine|CSc1ccc(Cl)cc1C(=CCCN(C)C)c1ccccc1|22|331.912|5.445300000000006|3.24|2|0|0.2631578947368421|6|2|2|22|0|0.6477920634550878|0.4586253738843229|2.3556866326209995|-0.8116863875897682|0|0|False|1|1
15044|cyclohexylsulfamic acid;N,N-dimethyl-3-(5-methyl-6H-benzo[c][1]benzazepin-11-ylidene)propan-1-amine|CN(C)CCC=C1c2ccccc2CN(C)c2ccccc21|22|292.426|4.019800000000004|6.48|2|0|0.3|3|3|2|22|0|0.8428106406658677|0.205337001765814|2.3500112692746686|-0.2177419662811681|1|0|False|1|1
15045|1-(azepan-1-yl)-3-(benzenesulfonyl)urea|O=C(NN1CCCCCC1)NS(=O)(=O)c1ccccc1|20|297.38|1.4654999999999998|78.51|4|2|0.4615384615384615|3|2|1|20|0|0.8852190445240847|0.482086834065822|2.0943506132052025|-1.224783062303955|1|0|False|1|1
15047|5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione|O=c1[nH]cc(C2OC(CO)C(O)C2O)c(=O)[nH]1|17|244.20300000000003|-2.7828000000000004|135.64|6|5|0.5555555555555556|2|2|1|17|8|0.3815174576292328|0.1798836836167645|3.778794949048288|1.3872783959180115|1|0|False|1|1
15049|N-diethoxyphosphorylaniline|CCOP(=O)(Nc1ccccc1)OCC|15|229.216|3.279600000000002|47.56|3|1|0.4|6|1|1|15|0|0.7602237633625076|0.3931790285562339|2.341817734188533|-0.3606985070030533|1|0|False|1|1
15056|[(1R,4aR,10aS)-1,4a-dimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine|CC(C)c1ccc2c(c1)C1(C)CCCC(C)(CN)C1CC2|21|285.475|4.779000000000004|26.02|1|1|0.7|2|3|1|21|6|0.831221364725606|0.2088419724415974|3.574951353782823|1.531763874609895|1|0|False|1|1
15057|1-(6-chloro-1H-indol-3-yl)butan-2-ylazanium;chloride|CCC([NH3+])Cc1c[nH]c2cc(Cl)ccc12|15|223.727|2.3843|43.43|0|2|0.3333333333333333|3|2|2|15|2|0.802833857070727|0.3047993291860824|3.3684460798331664|-0.5102990150404421|1|0|False|1|1
15058|1-(6-chloro-1H-indol-3-yl)butan-2-amine|CCC(N)Cc1c[nH]c2cc(Cl)ccc12|15|222.719|3.101100000000001|41.81|1|2|0.3333333333333333|3|2|2|15|2|0.8235360637532053|0.337138342647138|2.541158167745253|-0.3512599668081419|1|0|False|1|1
15060|N'-(1-phenylpropan-2-yl)pyridine-2-carbohydrazide|CC(Cc1ccccc1)NNC(=O)c1ccccn1|19|255.321|1.9472|54.02|3|2|0.2|5|2|2|19|2|0.8028604416321287|0.5832198741952651|2.43499704940891|-1.187867922987784|1|0|False|1|1
15064|N,N-bis(2-chloroethyl)-4-methoxyaniline|COc1ccc(N(CCCl)CCCl)cc1|15|248.153|2.9792000000000014|12.47|2|0|0.4545454545454545|6|1|1|15|0|0.7174060083932136|0.2007962128210187|2.0876452067160027|-0.70062166070032|1|0|True|1|1
15079|N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-7-amine|CN(C)c1ccc([N+](=O)[O-])c2nonc12|15|208.177|1.1969999999999998|85.3|6|0|0.25|2|2|2|15|0|0.5440221651864646|0.4555380974934926|2.628229929310482|-1.82885549661952|1|0|False|1|1
15080|2,5-diphenyl-1,3,4-thiadiazole|c1ccc(-c2nnc(-c3ccccc3)s2)cc1|17|238.31500000000003|3.8721000000000014|25.78|3|0|0.0|2|3|3|17|0|0.6769128119054418|0.378271758732091|1.6477968985826372|-0.902238850414594|1|0|False|1|1
15082|3-[3-(2-amino-2-oxoethyl)-2,4,6-triiodophenyl]propanoic acid|NC(=O)Cc1c(I)cc(I)c(CCC(=O)O)c1I|18|584.9170000000001|2.5454000000000008|80.39|2|2|0.2727272727272727|5|1|1|18|0|0.5224516370800611|0.4072532546663556|3.020333265599116|-0.1322635341109721|0|0|False|1|1
15083|2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N,N-dimethylethanamine|CN(C)CCC1COc2ccccc2O1|15|207.273|1.7780999999999998|21.700000000000003|3|0|0.5|3|2|1|15|2|0.7537742133886995|0.2405809406185029|2.588485563605208|-0.4359146573182599|1|0|False|1|1
15084|2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N,N-diethylethanamine|CCN(CC)CCC1COc2ccccc2O1|17|235.327|2.558300000000001|21.700000000000003|3|0|0.5714285714285714|5|2|1|17|2|0.7826101917275445|0.2705014270943852|2.6370581927913115|-0.5735575629872881|1|0|False|1|1
15086|tetradecylbenzene|CCCCCCCCCCCCCCc1ccccc1|20|274.492|6.930200000000007|0.0|0|0|0.7|13|1|1|20|0|0.342014524667011|0.1679368606766092|1.5551924577121667|0.070539843267435|0|0|False|1|1
15087|1,2,4-tritert-butylbenzene|CC(C)(C)c1ccc(C(C)(C)C)c(C(C)(C)C)c1|18|246.438|5.579100000000006|0.0|0|0|0.6666666666666666|0|1|1|18|0|0.5603948964105429|0.169050977171859|2.162646195222683|-0.3744213696812|0|0|False|1|1
15089|1,3,5-tritert-butylbenzene|CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1|18|246.438|5.579100000000006|0.0|0|0|0.6666666666666666|0|1|1|18|0|0.5603948964105429|0.169050977171859|1.670882474770364|-0.3298333058019944|0|0|False|1|1
15090|(1-chloro-2-phenylethenyl)benzene|ClC(=Cc1ccccc1)c1ccccc1|15|214.695|4.423500000000002|0.0|0|0|0.0|2|2|2|15|0|0.6494407474678074|0.258748531056658|1.7057390628598608|-0.5126366402059134|1|0|False|1|1
15092|(3-amino-2,4,6-triiodophenyl)methanol|Nc1c(I)cc(I)c(CO)c1I|12|500.8430000000001|2.574900000000001|46.25|2|2|0.1428571428571428|1|1|1|12|0|0.4599459959349241|0.3102807839534993|3.2992229509860014|0.2196778690704333|0|0|False|1|1
15108|[2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium;chloride|[NH3+]C(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O|19|306.213|1.2082|68.18|2|2|0.4615384615384615|8|1|1|19|2|0.7094097652474103|0.3551194587537707|3.464454085449794|-0.3653899091999736|1|0|True|1|1
15111|6-phenoxy-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(Oc2ccccc2)n1|15|203.20500000000004|0.8283|99.94|6|2|0.0|2|2|2|15|0|0.7492598653662758|0.5314019156694891|2.0871681814157235|-0.96377796761152|1|0|False|1|1
15121|(16R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol|COc1ccc2c(c1)CCC1C2CCC2(C)C(O)C(O)CC12|22|302.414|2.883000000000001|49.69|3|2|0.6842105263157895|1|4|1|22|12|0.8384455010999579|0.3438631535819957|3.7453241173057528|2.0458696037490096|1|0|False|1|1
15124|3-[2-(dimethylamino)ethyl]-1H-indol-6-ol|CN(C)CCc1c[nH]c2cc(O)ccc12|15|204.273|1.9776|39.260000000000005|2|2|0.3333333333333333|3|2|2|15|0|0.8020662375938549|0.3855257809761055|2.15747927265007|0.2880169500135314|1|0|False|1|1
15128|2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide|CCN(Cc1ccc(CN(CC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl|24|414.16|3.991000000000003|40.620000000000005|2|0|0.5|8|1|1|24|0|0.6041522849788217|0.297775976283404|2.51189674629771|-0.6746151117880749|1|0|False|1|1
15136|(6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol|C=CCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3|22|293.36600000000004|3.406100000000003|43.7|3|2|0.2631578947368421|2|4|2|22|2|0.6585660026007806|0.5015485803583034|3.136857197336885|1.065067402764859|1|0|True|1|1
15138|N-benzyl-3-[2-(4-fluorobenzoyl)hydrazinyl]propanamide|O=C(CCNNC(=O)c1ccc(F)cc1)NCc1ccccc1|23|315.348|1.766599999999999|70.23|3|3|0.1764705882352941|7|2|2|23|0|0.5385679332846804|0.589632747128439|1.821731381365442|-1.611117219565609|1|0|False|1|1
15139|1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one|COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1|26|356.44100000000003|3.6194000000000015|32.78|4|0|0.3809523809523809|7|3|2|26|0|0.7096273467096595|0.5611658467747326|1.8415390279252009|-1.4154678167979045|1|0|False|1|1
15152|N-[4-[bis(2-chloroethyl)amino]phenyl]-2-fluoroacetamide|O=C(CF)Nc1ccc(N(CCCl)CCCl)cc1|18|293.1689999999999|2.8786000000000014|32.34|2|1|0.4166666666666667|7|1|1|18|0|0.7840052198153454|0.3096258397096715|2.4021369644534527|-1.3166729291225507|1|0|True|1|1
15154|4-fluoro-N'-phenylbenzohydrazide|O=C(NNc1ccccc1)c1ccc(F)cc1|17|230.242|2.5826|41.13|2|2|0.0|3|2|2|17|0|0.7955601048573651|0.4039043085459035|1.5096147765030352|-1.906997168175824|1|0|False|1|1
15174|2-methyl-2-naphthalen-1-yl-4-piperidin-1-ylbutanamide|CC(CCN1CCCCC1)(C(N)=O)c1cccc2ccccc12|23|310.44100000000003|3.458800000000001|46.33|2|1|0.45|5|3|2|23|2|0.9190455057606456|0.4873773162439133|2.6996211655715143|-0.6882984039356826|1|0|False|1|1
15175|2-methyl-4-morpholin-4-yl-2-naphthalen-1-ylbutanamide|CC(CCN1CCOCC1)(C(N)=O)c1cccc2ccccc12|23|312.413|2.3051000000000004|55.56|3|1|0.4210526315789473|5|3|2|23|2|0.9215179385486232|0.6192089512688405|2.768321165571514|-0.8916064541824171|1|0|False|1|1
15176|butan-2-yl-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium;chloride|CCC(C)[NH2+]CC(O)c1ccc2c(c1)CCCC2|18|248.39|1.9607000000000003|36.84|1|2|0.625|5|2|1|18|4|0.8209682150939956|0.2533482310872633|3.913693724382034|-0.0626025389736944|1|0|False|1|1
15177|2-(butan-2-ylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol|CCC(C)NCC(O)c1ccc2c(c1)CCCC2|18|247.38199999999995|2.986900000000001|32.26|2|2|0.625|5|2|1|18|4|0.8381111653171645|0.2969756015907042|2.833957072798325|-0.3902879890144388|1|0|False|1|1
15182|2-[2-[3-(3-methoxyphenyl)-3-propylpyrrolidin-1-yl]ethoxy]ethanol|CCCC1(c2cccc(OC)c2)CCN(CCOCCO)C1|22|307.434|2.4477|41.93000000000001|4|1|0.6666666666666666|9|2|1|22|2|0.7116620988016406|0.4094119672045921|2.869854999534688|-0.3319137738423817|1|0|False|1|1
15190|1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one|CCCC(=O)c1c(O)cc(OC)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O|32|446.49600000000027|4.391020000000004|133.52|8|4|0.4166666666666667|10|2|2|32|0|0.3949323711850889|0.3138127784441229|3.011140022938923|1.2799293711681934|1|0|False|1|1
15191|2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-1-ylpentanenitrile|CCC(C)C(C#N)(CCN(C)C)c1cccc2ccccc12|22|294.442|4.5989800000000045|27.03|2|0|0.45|6|2|2|22|4|0.7782807239975444|0.3552858688802562|3.247706380745633|-0.3257492811475772|1|0|False|1|1
15203|4-phenylbutan-2-ylbenzene|CC(CCc1ccccc1)c1ccccc1|16|210.32|4.422900000000004|0.0|0|0|0.25|4|2|2|16|2|0.700283096678044|0.2934458653652411|1.8715883711449413|-0.1008786880001375|1|0|False|1|1
15210|2-phenylsulfanylbenzoic acid|O=C(O)c1ccccc1Sc1ccccc1|16|230.288|3.5360000000000014|37.3|2|1|0.0|3|2|2|16|0|0.8759025204003008|0.3914893190555563|1.6364595121376304|-0.9056893402562374|1|0|False|1|1
15211|2-(2-phenylsulfanylphenyl)acetic acid|O=C(O)Cc1ccccc1Sc1ccccc1|17|244.315|3.464900000000002|37.3|2|1|0.0714285714285714|4|2|2|17|0|0.8944573636784203|0.4187492978657697|1.7944866760320792|-0.6863566566665529|1|0|False|1|1
15212|2-(5,6-dihydrobenzo[b][1]benzothiepin-5-yloxy)-N,N-dimethylethanamine|CN(C)CCOC1Cc2ccccc2Sc2ccccc21|21|299.439|4.013200000000003|12.47|3|0|0.3333333333333333|4|3|2|21|2|0.8460526932820948|0.3575731214038448|2.84907960434018|-0.256305402788138|1|0|False|1|1
15216|1-nitro-4-(4-nitrophenyl)benzene|O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1|18|244.206|3.1700000000000017|86.28|4|0|0.0|3|2|2|18|0|0.6124206955055239|0.5411851291353947|1.5744284013067258|-0.737279974153222|1|0|False|1|1
15217|N-(4-chlorophenyl)-N-hydroxybenzamide|O=C(c1ccccc1)N(O)c1ccc(Cl)cc1|17|247.681|3.376000000000002|40.540000000000006|2|1|0.0|2|2|2|17|0|0.6529009640719644|0.3767859171027893|1.8364415818405568|-0.9443247112238234|1|0|False|1|1
15232|N,N'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O|23|334.39700000000005|0.8607999999999998|86.71000000000001|4|2|0.4375|4|3|1|23|6|0.7977632704521287|0.5183390095399674|3.200273387340024|0.3406927916463306|1|0|False|1|1
15236|7-methyl-6H-thiochromeno[4,3-b]quinoline|Cc1c2c(nc3ccccc13)-c1ccccc1SC2|19|263.365|4.815920000000003|12.89|2|0|0.1176470588235294|0|4|3|19|0|0.5766785994241568|0.2439296868176523|2.2175426248432|-0.7081154008689051|1|0|False|1|1
15238|2-chloro-N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]ethanamine|Fc1cccc(CN(CCCl)CCCl)c1|15|250.144|3.105300000000001|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.7010223689456265|0.2472330892247899|2.1942309210017186|-1.8290754901409327|1|0|False|1|1
15239|2-chloro-N-(2-chloroethyl)-N-[(2-fluorophenyl)methyl]ethanamine|Fc1ccccc1CN(CCCl)CCCl|15|250.14399999999995|3.105300000000001|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.7010223689456265|0.2472330892247899|2.199347404518204|-1.6454305128570264|1|0|False|1|1
15240|2-chloro-N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]ethanamine|Fc1ccc(CN(CCCl)CCCl)cc1|15|250.144|3.105300000000001|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.7010223689456265|0.2472330892247899|2.109426525397323|-1.4816292325916665|1|0|False|1|1
15248|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(4-methoxybutylamino)ethanol|COCCCCNCC(O)C1COc2ccccc2O1|20|281.3520000000001|1.2034999999999998|59.95|5|2|0.6|8|2|1|20|4|0.7013012225675614|0.5013887872908243|3.0792972143931987|0.35861593515849|1|0|False|1|1
15276|4-phenyldiazenylbenzoic acid|O=C(O)c1ccc(N=Nc2ccccc2)cc1|17|226.23500000000004|3.800200000000002|62.02|3|1|0.0|3|2|2|17|0|0.8087964497357459|0.5398017648323978|1.8873774138656727|-0.5317416513367059|1|0|True|1|1
15277|(4-methoxyphenyl)-(4-methoxyphenyl)imino-oxidoazanium|COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1|19|258.277|3.629500000000002|56.89|4|0|0.1428571428571428|4|2|2|19|0|0.4777262507382321|0.5639501692003724|2.149638687114262|-0.5648779026087842|1|0|True|1|1
15296|9-benzyl-9H-fluorene|c1ccc(CC2c3ccccc3-c3ccccc32)cc1|20|256.348|5.041600000000004|0.0|0|0|0.1|2|4|3|20|0|0.6021534475945973|0.2973984714376403|1.6932242569298983|-0.0290771034620549|0|0|False|1|1
15304|3,6-dimethylphenanthrene|Cc1ccc2ccc3ccc(C)cc3c2c1|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.5796425426544296|-0.236206168467325|1|0|False|1|1
15305|2,7-dimethylphenanthrene|Cc1ccc2c(ccc3cc(C)ccc32)c1|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.6481384419035177|-0.2244286229231374|1|0|False|1|1
15311|N,N-diethyl-4-[(4-fluorophenyl)diazenyl]aniline|CCN(CC)c1ccc(N=Nc2ccc(F)cc2)cc1|20|271.339|5.087300000000004|27.96|3|0|0.25|5|2|2|20|0|0.6961765413763235|0.4244259708557211|2.175260734662693|-1.4238030867271454|0|0|True|1|1
15314|benzene-1,2,3,4,5-pentacarboxylic acid|O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O|21|298.159|0.1776|186.5|5|5|0.0|5|1|1|21|0|0.5011374814296561|0.2112766012438989|2.1857080069644503|0.158489888041519|1|0|False|1|1
15315|9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylazanium;chloride|[NH3+]C1Cc2ccccc2Cc2ccccc21|16|210.29999999999995|2.1164999999999994|27.64|0|1|0.2|0|3|2|16|2|0.6895500878933786|0.2185487637873223|3.083391971799606|0.172399482509625|1|0|False|1|1
15316|tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-amine|NC1Cc2ccccc2Cc2ccccc21|16|209.292|2.8333000000000013|26.02|1|1|0.2|0|3|2|16|2|0.7090603433804912|0.2411407632084029|2.4865667672169547|0.3484734311140937|1|0|False|1|1
15321|4-(4-cyanophenyl)benzonitrile|N#Cc1ccc(-c2ccc(C#N)cc2)cc1|16|204.232|3.096960000000001|47.58|2|0|0.0|1|2|2|16|0|0.7161074773185999|0.2927923539870454|1.6189103540330263|-0.7899638035169437|1|0|False|1|1
15322|1-iodo-4-phenylbenzene|Ic1ccc(-c2ccccc2)cc1|13|280.108|3.9582000000000015|0.0|0|0|0.0|1|2|2|13|0|0.6935524550605353|0.2583191443592464|1.387844203450122|-0.980807018308623|1|0|False|1|1
15323|N-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetamide|CC(=O)Nc1ccc(N=Nc2ccc(N(C)C)cc2)cc1|21|282.347|4.126400000000003|57.06|4|1|0.1875|4|2|2|21|0|0.8572088211128207|0.6917716303173952|2.110928887707267|-1.2744395124882764|1|0|True|1|1
15334|2-N,2-N,4-N,4-N-tetraethyl-6-fluoro-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(F)nc(N(CC)CC)n1|17|241.314|1.7030999999999998|45.150000000000006|5|0|0.7272727272727273|6|1|1|17|0|0.7582591907926111|0.3895225736340224|2.700172936355606|-0.9262701844596882|1|0|False|1|1
15340|bis(4-chlorophenyl)diazene|Clc1ccc(N=Nc2ccc(Cl)cc2)cc1|16|251.11600000000004|5.408800000000003|24.72|2|0|0.0|2|2|2|16|0|0.6373412143463044|0.2818621337758466|1.835801323932692|-0.8233520012372563|0|0|True|1|1
15343|bis(2-chloroethyl)-[2-(N-methylanilino)-2-oxoethyl]azanium;chloride|CN(C(=O)C[NH+](CCCl)CCCl)c1ccccc1|18|290.214|1.0118999999999994|24.750000000000004|1|1|0.4615384615384615|7|1|1|18|0|0.7449491151901371|0.2348681262789367|3.674609579838069|-0.955308711462372|1|0|False|1|1
15344|2-[bis(2-chloroethyl)amino]-N-methyl-N-phenylacetamide|CN(C(=O)CN(CCCl)CCCl)c1ccccc1|18|289.206|2.4290000000000003|23.550000000000004|2|0|0.4615384615384615|7|1|1|18|0|0.7197633780974398|0.2390727464437363|2.3438889644534537|-1.4695792289850944|1|0|False|1|1
15345|N-benzyl-N-(3-morpholin-4-ium-4-ylpropyl)benzamide;chloride|O=C(c1ccccc1)N(CCC[NH+]1CCOCC1)Cc1ccccc1|25|339.459|1.6342000000000003|33.980000000000004|2|1|0.3809523809523809|7|3|2|25|0|0.8319897984378256|0.4570215801575737|3.0204707787961853|-1.0687970101103197|1|0|False|1|1
15346|N-benzyl-N-(3-morpholin-4-ylpropyl)benzamide|O=C(c1ccccc1)N(CCCN1CCOCC1)Cc1ccccc1|25|338.451|3.051300000000002|32.78|3|0|0.3809523809523809|7|3|2|25|0|0.7778020376641335|0.4735797675919263|1.816313814139221|-1.6562725861531202|1|0|False|1|1
15352|pyren-1-amine|Nc1ccc2ccc3cccc4ccc1c2c34|17|217.271|4.166200000000002|26.02|1|1|0.0|0|4|4|17|0|0.3470341741319264|0.2383978481618443|1.9451788895328617|-0.0371193656027706|1|0|False|1|1
15354|(1-bromo-2,2-diphenylethenyl)benzene|BrC(=C(c1ccccc1)c1ccccc1)c1ccccc1|21|335.2440000000001|5.998100000000004|0.0|0|0|0.0|3|3|3|21|0|0.5151827029686565|0.3479537190223711|1.7236460096799355|-0.0687169040640047|0|0|False|1|1
15358|1-(N-piperidin-4-ylanilino)propan-2-one|CC(=O)CN(c1ccccc1)C1CCNCC1|17|232.327|1.834|32.34|3|1|0.5|4|2|1|17|0|0.8593462386020505|0.3404076947465485|2.3385077121388296|-0.5994134526322823|1|0|False|1|1
15359|4-N-ethyl-6-methoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)C)nc(OC)n1|15|211.269|1.1322999999999996|71.96000000000001|6|2|0.6666666666666666|5|1|1|15|0|0.7604035568126056|0.4566500298842021|2.45853349403844|-1.0929329497254068|1|0|False|1|1
15370|dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium;chloride|C[NH+](C)CCCC1c2ccccc2C=Cc2ccccc21|21|278.41900000000004|3.227000000000002|4.44|0|1|0.3|4|3|2|21|0|0.8756097375549788|0.3747185519641284|3.2345399634334315|0.4256825791856618|1|0|False|1|1
15377|2,3-dihydro-1,4-benzodioxin-3-ylmethyl-[2-(2-methoxyethoxy)ethyl]azanium;chloride|COCCOCC[NH2+]CC1COc2ccccc2O1|19|268.333|0.0528000000000017|53.53|4|1|0.5714285714285714|8|2|1|19|2|0.6771094772694924|0.4478897751233452|3.665496245213108|-0.3028778478114684|1|0|False|1|1
15378|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-methoxyethoxy)ethanamine|COCCOCCNCC1COc2ccccc2O1|19|267.325|1.0790000000000004|48.95|5|1|0.5714285714285714|8|2|1|19|2|0.7142411471914625|0.4646905261596406|2.6510380034548646|-0.5783222551475212|1|0|False|1|1
15386|1-(4-fluorophenyl)-4-(4-methylpiperidin-1-ium-1-yl)butan-1-one;chloride|CC1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1|19|264.36400000000003|2.1034|21.51|1|1|0.5625|5|2|1|19|0|0.8081650357759502|0.2248069501048351|3.4150925332681075|-0.5430988378781156|1|0|False|1|1
15387|1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)butan-1-one|CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1|19|263.356|3.520500000000003|20.31|2|0|0.5625|5|2|1|19|0|0.7575355295986883|0.2258498393762783|1.7808130460886211|-1.3160499698328527|1|0|False|1|1
15393|4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline|CN(C)c1ccc(C=Cc2nc3ccccc3s2)cc1|20|280.396|4.532700000000003|16.130000000000003|3|0|0.1176470588235294|3|3|3|20|0|0.7002976600686853|0.38680329701867|2.098289270192499|-1.503538522681245|1|0|True|1|1
15396|2,4,6-trinitrobenzene-1,3-diamine|Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]|17|243.135|0.5755999999999999|181.46|8|2|0.0|3|1|1|17|0|0.4381255287373069|0.2607004814852432|2.847567834076692|-0.7142920889533353|0|0|False|1|1
15397|1,3-dimethyl-5-(4-nitrophenoxy)benzene|Cc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2)c1|18|243.262|4.003940000000003|52.370000000000005|3|0|0.1428571428571428|3|2|2|18|0|0.6042728465160575|0.4454761083653356|1.7461311182996069|-0.9576599267061554|1|0|False|1|1
15398|2-[(2,4-dichlorophenyl)methyl-prop-2-ynylamino]ethanol|C#CCN(CCO)Cc1ccc(Cl)cc1Cl|16|258.148|2.4209000000000005|23.47|2|1|0.3333333333333333|5|1|1|16|0|0.8197257415474319|0.2736768574597059|2.432062111711968|-1.9255840299629128|1|0|False|1|1
15400|1-(4-chlorophenyl)pyrrole-2,5-dione|O=C1C=CC(=O)N1c1ccc(Cl)cc1|14|207.616|1.7694|37.38|2|0|0.0|1|2|1|14|0|0.6585468483808085|0.1922840556672418|2.053082952556043|-0.9255937752718572|1|0|False|1|1
15408|dimethyl-(2-oxo-1,2-diphenylethyl)azanium;chloride|C[NH+](C)C(C(=O)c1ccccc1)c1ccccc1|18|240.326|1.7550999999999997|21.51|1|1|0.1875|4|2|2|18|2|0.8079274947739844|0.3001775878471586|3.1015501711194178|-0.1805580711190444|1|0|False|1|1
15409|2-(dimethylamino)-1,2-diphenylethanone|CN(C)C(C(=O)c1ccccc1)c1ccccc1|18|239.318|3.172200000000002|20.31|2|0|0.1875|4|2|2|18|2|0.7637329601407433|0.3026994431794017|2.151503112295888|-0.6614116147714276|1|0|False|1|1
15419|2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol|CC(=CCNc1ncnc2nc[nH]c12)CO|16|219.248|0.7033999999999998|86.72000000000001|5|3|0.3|4|2|2|16|0|0.6589185505431487|0.6060989278273312|3.0085140271877977|0.4195791270437189|1|0|False|1|1
15423|6-(4-methylphenoxy)-1,3,5-triazine-2,4-diamine|Cc1ccc(Oc2nc(N)nc(N)n2)cc1|16|217.232|1.1367199999999995|99.94|6|2|0.1|2|2|2|16|0|0.7818112210215565|0.5426244168006464|2.1180930907329465|-1.0140947915869123|1|0|False|1|1
15430|1-[3-[3-(4-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one|CCC(=O)N1C2CCC1CN(CC=Cc1ccc(Cl)cc1)C2|22|318.84800000000007|3.4384000000000023|23.550000000000004|2|0|0.5|4|3|1|22|4|0.8487728232322865|0.2412978838086614|3.814654743882965|-0.6911953148350091|1|0|False|1|1
15434|bis(2-chloroethyl)-[(4-fluorophenyl)methyl]azanium;chloride|Fc1ccc(C[NH+](CCCl)CCCl)cc1|15|251.152|1.6882|4.44|0|1|0.4545454545454545|6|1|1|15|0|0.7337087182349235|0.26115201722093|3.82508037155117|-0.6680851375057333|1|0|False|1|1
15443|1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one|O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1|24|327.403|3.0058000000000016|36.440000000000005|4|0|0.3684210526315789|6|3|2|24|0|0.7643942127070744|0.5595969952496774|1.8959161006933165|-1.9916170969059583|1|0|False|1|1
15445|6-fluoro-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine|Fc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1|21|281.29400000000004|3.4979000000000013|62.73|5|2|0.0|4|3|3|21|0|0.7660319493971077|0.8099933855863691|1.935219302814304|-0.9118504285938618|1|0|False|1|1
15451|N,N-dimethyl-1-(7-nitro-1H-indol-3-yl)methanamine|CN(C)Cc1c[nH]c2c([N+](=O)[O-])cccc12|16|219.244|2.1377|62.17|3|1|0.2727272727272727|3|2|2|16|0|0.6350424019775386|0.5288914337904171|2.350316307516165|-1.2258423287983564|1|0|False|1|1
15454|4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid|O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)c2ccccc12|27|378.4090000000001|5.360700000000004|99.32|5|2|0.0|3|4|4|27|0|0.3700957572588196|0.7441453850037062|2.433589098701157|-0.5007095118143371|0|0|True|1|1
15459|5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one|Cc1cc(C)cc(OCC2CNC(=O)O2)c1|16|221.256|1.7906399999999998|47.56|3|1|0.4166666666666667|3|2|1|16|2|0.8460710155484403|0.3519513178515238|2.842106930883075|0.2654755215782625|1|0|False|1|1
15463|1-(chloromethyl)-4-phenylbenzene|ClCc1ccc(-c2ccccc2)cc1|14|202.684|4.092400000000003|0.0|0|0|0.0769230769230769|2|2|2|14|0|0.6438349935405426|0.2555293096553824|1.381282461864748|-0.4800409277905071|1|0|False|1|1
15464|N-benzyloctan-1-amine|CCCCCCCCNCc1ccccc1|16|219.372|4.136700000000003|12.03|1|1|0.6|9|1|1|16|0|0.6155545285971538|0.1658754581305634|1.481309195479266|-0.4124594329194063|1|0|False|1|1
15467|5-[2-(dimethylamino)ethyl]-3-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one|COc1ccc2c(c1)N(CCN(C)C)C(=O)c1ccccc1N2|23|311.385|2.9606000000000003|44.81|4|1|0.2777777777777778|4|3|2|23|0|0.9427041169910866|0.6697419424704456|2.173526518535964|-0.7959226293838695|1|0|False|1|1
15468|5-[2-(dimethylamino)ethyl]-3-methyl-11H-benzo[b][1,4]benzodiazepin-6-one|Cc1ccc2c(c1)N(CCN(C)C)C(=O)c1ccccc1N2|22|295.386|3.2604200000000008|35.58|3|1|0.2777777777777778|3|3|2|22|0|0.943796247534886|0.5078720476291395|2.1657866326210016|-1.0506764104459592|1|0|False|1|1
15469|9-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CN(C)CCN1C(=O)c2ccc(Cl)cc2Nc2ccccc21|22|315.80400000000003|3.605400000000002|35.58|3|1|0.2352941176470588|3|3|2|22|0|0.9396276797749324|0.5195834726130794|2.1673476748046223|-1.166882549418673|1|0|False|1|1
15470|2-(2-chloro-11-methyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;chloride|CN1c2ccccc2C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc21|23|330.839|2.2126|27.99000000000001|2|1|0.2777777777777778|3|3|2|23|0|0.9342763961508854|0.4013441337550365|3.012097224896912|-0.8416119580169044|1|0|False|1|1
15471|2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one|CN(C)CCN1C(=O)c2ccccc2N(C)c2cc(Cl)ccc21|23|329.8310000000001|3.6297000000000015|26.79|3|0|0.2777777777777778|3|3|2|23|0|0.8600170660875222|0.4128092598254277|2.15829361912768|-1.1976880883244698|1|0|False|1|1
15472|2-(8-methoxy-11-methyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;chloride|COc1ccc2c(c1)C(=O)N(CC[NH+](C)C)c1ccccc1N2C|24|326.42|1.5677999999999996|37.22|3|1|0.3157894736842105|4|3|2|24|0|0.9266150258450846|0.5479357033762049|2.969954962428595|-0.4823704624659917|1|0|False|1|1
15473|5-[2-(dimethylamino)ethyl]-8-methoxy-11-methylbenzo[b][1,4]benzodiazepin-6-one|COc1ccc2c(c1)C(=O)N(CCN(C)C)c1ccccc1N2C|24|325.41200000000003|2.984900000000001|36.02|4|0|0.3157894736842105|4|3|2|24|0|0.8657349708618769|0.5387044012325052|2.154381368857985|-0.823610087344075|1|0|False|1|1
15487|benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1|24|325.476|4.298740000000003|29.1|1|1|0.3809523809523809|7|2|2|24|0|0.7556664734362389|0.3706125438783375|2.3800509440589046|-0.6212856084116166|1|0|False|1|1
15488|benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium|CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1|24|325.476|4.298740000000003|29.1|1|1|0.3809523809523809|7|2|2|24|0|0.7556664734362389|0.3706125438783375|2.3800509440589046|-0.6212856084116166|1|0|False|1|1
15500|bis[2-(1,3-benzodioxol-5-yl)ethyl]azanium;chloride|c1cc2c(cc1CC[NH2+]CCc1ccc3c(c1)OCO3)OCO2|23|314.36100000000005|1.4925999999999997|53.53|4|1|0.3333333333333333|6|4|2|23|0|0.8210202848669339|0.7111790730334733|3.013273552238047|0.0585088255937174|1|0|False|1|1
15501|2-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]ethanamine|c1cc2c(cc1CCNCCc1ccc3c(c1)OCO3)OCO2|23|313.35300000000007|2.5188000000000006|48.95|5|1|0.3333333333333333|6|4|2|23|0|0.8305604556087209|0.7322570480587083|2.112693619127681|-0.0505358631748043|1|0|False|1|1
15503|2,4-dinitro-N-(1-phenylethylideneamino)aniline|CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1|22|300.274|3.339100000000001|110.67000000000002|6|1|0.0714285714285714|5|2|2|22|0|0.516851635769565|0.6881500241240829|2.0835014151943234|-1.5966357733206271|1|0|False|1|1
15530|4-hydroxy-3,5-diiodobenzonitrile|N#Cc1cc(I)c(O)c(I)c1|11|370.915|2.4730799999999995|44.02|2|1|0.0|0|1|1|11|0|0.7128779442974936|0.274031109487368|2.7791021930611546|-0.7683065322733728|1|0|False|1|1
15531|3,5-dibromo-4-hydroxybenzonitrile|N#Cc1cc(Br)c(O)c(Br)c1|11|276.915|2.78888|44.02|2|1|0.0|0|1|1|11|0|0.7919221876452162|0.2497599815957452|2.4280162514165937|-0.6428799864166455|1|0|False|1|1
15532|4-hydroxy-3-iodo-5-nitrobenzonitrile|N#Cc1cc(I)c(O)c([N+](=O)[O-])c1|13|290.016|1.77668|87.16|4|1|0.0|1|1|1|13|0|0.4848630342004534|0.4070088443302058|2.6158175780631243|-1.5913022131964618|1|0|False|1|1
15537|[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium|CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1|50|712.9140000000004|6.874000000000008|118.23|6|2|0.2051282051282051|12|5|4|50|0|0.1207461679133253|0.4680970521500422|3.321791155027241|-0.5554836619840381|0|1|True|1|1
15539|7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine|Clc1ccc2c(c1)C(c1ccccc1)=NCCN2|18|256.736|3.602900000000002|24.39|2|1|0.1333333333333333|1|3|2|18|0|0.8283509244015097|0.3136596838328991|2.1623808831762403|-0.5039169170669612|1|0|False|1|1
15546|5-amino-4-chloro-2-phenylpyridazin-3-one|Nc1cnn(-c2ccccc2)c(=O)c1Cl|15|221.647|1.4681|60.91|4|1|0.0|1|2|2|15|0|0.7933823099108368|0.5228684127345063|2.0482133385841355|-1.5399139552821133|1|0|False|1|1
15548|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC|26|357.45000000000016|3.492700000000003|40.16|5|0|0.4285714285714285|6|3|2|26|2|0.7913980598063086|0.6138750997727884|2.5831041093819653|0.6102497340742078|1|0|False|1|1
15549|2,4-dichloro-6-phenyl-1,3,5-triazine|Clc1nc(Cl)nc(-c2ccccc2)n1|14|226.06600000000003|2.845400000000001|38.67|3|0|0.0|1|2|2|14|0|0.7498140632451212|0.3467781744225142|1.9208044318459847|-1.0080832653902214|1|0|False|1|1
15554|N-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)-4-nitrobenzamide|CC1=C(NC(=O)c2ccc([N+](=O)[O-])cc2)CCN(C)C1|20|275.308|1.9341|75.47999999999999|4|1|0.3571428571428571|3|2|1|20|0|0.6752983215128606|0.4686347343906953|2.426437473713115|-1.01159482181169|1|0|False|1|1
15564|6-methylchrysene|Cc1cc2c3ccccc3ccc2c2ccccc12|19|242.321|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.6559821852827596|-0.0506012807525368|0|0|False|1|1
15565|3-methylfluoranthene|Cc1ccc2c3c(cccc13)-c1ccccc1-2|17|216.283|4.795620000000003|0.0|0|0|0.0588235294117647|0|4|3|17|0|0.3959829026301507|0.2545525107340024|1.7621825818405554|-0.1447418079112764|1|0|False|1|1
15566|diphenylphosphoryloxybenzene|O=P(Oc1ccccc1)(c1ccccc1)c1ccccc1|21|294.29|3.994500000000002|26.3|2|0|0.0|4|3|3|21|0|0.6799599404396033|0.3751744786863244|2.0690536556597827|-0.0892887766815238|1|0|False|1|1
15567|diphenylphosphinic acid|O=P(O)(c1ccccc1)c1ccccc1|15|218.192|1.9078|37.3|1|1|0.0|2|2|2|15|0|0.7815712683532897|0.2938926736900107|2.166371401451501|0.0186016389144666|1|0|False|1|1
15568|N'-[[2-(pyridine-4-carbonyl)hydrazinyl]methyl]pyridine-4-carbohydrazide|O=C(NNCNNC(=O)c1ccncc1)c1ccncc1|21|286.295|-0.3968999999999991|108.04|6|4|0.0769230769230769|6|2|2|21|0|0.3269192026382107|0.4596367837850763|2.5887213001295226|-0.772050143674524|1|0|False|1|1
15569|2-(3-oxoinden-1-ylidene)indene-1,3-dione|O=C1CC(=C2C(=O)c3ccccc3C2=O)c2ccccc21|21|274.27500000000003|3.105800000000001|51.21|3|0|0.0555555555555555|0|4|2|21|0|0.5476062666760892|0.3772748861934989|2.2813797742783244|0.5634229399330952|1|0|True|1|1
15576|3-acetamido-5-amino-2,4,6-triiodobenzoic acid|CC(=O)Nc1c(I)c(N)c(I)c(C(=O)O)c1I|17|571.878|2.7392|92.42|3|3|0.1111111111111111|2|1|1|17|0|0.3761231929465694|0.3869426810284874|2.964770696330717|-0.1958881032061528|0|0|False|1|1
15581|N-[bis[4-(dimethylamino)phenyl]methylidene]hydroxylamine|CN(C)c1ccc(C(=NO)c2ccc(N(C)C)cc2)cc1|21|283.375|3.045200000000001|39.07|4|1|0.2352941176470588|4|2|2|21|0|0.532350197631218|0.6277377908197269|2.1081714718910565|-0.5520736650422808|1|0|False|1|1
15587|sodium;2-carboxy-4-[(4-nitrophenyl)diazenyl]phenolate|O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]|21|286.22300000000007|2.782000000000001|128.22|6|1|0.0|4|2|2|21|0|0.5245111883499545|0.6310653716358114|2.8902475992120102|-0.8326350086048|1|0|True|1|1
15588|2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid|O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O|21|287.23100000000005|3.414000000000001|125.39|6|2|0.0|4|2|2|21|0|0.5058794257866011|0.6475661593393618|2.3295810209626726|-0.6781091691184667|1|0|True|1|1
15590|6-phenylhexa-1,3,5-trienylbenzene|C(=CC=Cc1ccccc1)C=Cc1ccccc1|18|232.326|4.969400000000004|0.0|0|0|0.0|4|2|2|18|0|0.6528006330935034|0.3002165732303138|1.887259476416613|0.2905002226959611|1|0|False|1|1
15618|1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid|CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C|22|300.44200000000006|4.904900000000004|37.3|1|1|0.65|2|3|1|22|6|0.842704075229501|0.2315175224074736|3.4303733451793192|1.9358575866242007|1|0|False|1|1
15629|3-(4-chlorophenyl)-1-methoxy-1-methylurea|CON(C)C(=O)Nc1ccc(Cl)cc1|14|214.652|2.365100000000001|41.57|2|1|0.2222222222222222|2|1|1|14|0|0.7683684755629444|0.2571392785385867|1.8816158083642025|-1.8634445875159853|1|0|False|1|1
15631|N-(2-fluorophenyl)benzamide|O=C(Nc1ccccc1F)c1ccccc1|16|215.227|3.078000000000001|29.1|1|1|0.0|2|2|2|16|0|0.8190247411462819|0.2793826077659888|1.223558174344987|-1.7752330756091874|1|0|False|1|1
15633|methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]azanium;chloride|C[NH2+]CCCC1c2ccccc2CCc2ccccc21|20|266.408|2.890500000000001|16.61|0|1|0.3684210526315789|4|3|2|20|0|0.8195682500864218|0.2669700857144681|2.908693891871229|0.140726021507255|1|0|False|1|1
15634|N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine|CNCCCC1c2ccccc2CCc2ccccc21|20|265.4|3.916700000000003|12.03|1|1|0.3684210526315789|4|3|2|20|0|0.8263057273971706|0.2774087974676554|2.139300671532247|0.270641750646905|1|0|False|1|1
15638|2,3-dihydro-1,4-benzodioxin-3-ylmethyl-[3-(2-methoxyethoxy)propyl]azanium;chloride|COCCOCCC[NH2+]CC1COc2ccccc2O1|20|282.36|0.4429000000000014|53.53|4|1|0.6|9|2|1|20|2|0.6679752338830414|0.407945233989158|3.634947419113925|-0.325899700430445|1|0|False|1|1
15639|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine|COCCOCCCNCC1COc2ccccc2O1|20|281.35200000000003|1.4690999999999994|48.95|5|1|0.6|9|2|1|20|2|0.6946450555300914|0.4228285699902916|2.65441208664978|-0.5183763395330251|1|0|False|1|1
15642|diethoxyphosphorylbenzene|CCOP(=O)(OCC)c1ccccc1|14|214.201|2.5780000000000003|35.53|3|0|0.4|5|1|1|14|0|0.7064705096600705|0.296942063425904|2.331937390425866|-0.2622377899487714|1|0|False|1|1
15643|N-[methylamino(phenoxy)phosphoryl]methanamine|CNP(=O)(NC)Oc1ccccc1|13|200.17800000000005|1.6122999999999998|50.36|2|2|0.25|4|1|1|13|0|0.7248105097070122|0.3035937558708173|2.6746397500088257|-0.1057086506922923|1|0|False|1|1
15644|3-ethyl-4-(4-methoxyphenyl)-2-methylcyclohex-3-ene-1-carboxylic acid|CCC1=C(c2ccc(OC)cc2)CCC(C(=O)O)C1C|20|274.36|3.9895000000000014|46.53|2|1|0.4705882352941176|4|2|1|20|4|0.9026427248571102|0.3249403570809836|3.20782298724104|0.6894873537437601|1|0|False|1|1
15646|7-chloro-5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepin-2-one|CN1CCN(CCCN2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)CC1|30|428.93900000000014|3.300600000000003|39.15|4|0|0.391304347826087|5|4|2|30|0|0.7331211835429077|0.6131775179356411|2.4326946051889973|-1.2294424824866268|1|0|False|1|1
15647|7-chloro-5-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-3H-1,4-benzodiazepin-2-one;trihydrochloride|CN1CCN(CCN2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)CC1|29|414.9120000000002|2.9105000000000025|39.15|4|0|0.3636363636363636|4|4|2|29|0|0.7718355205981051|0.5921666259275545|2.426454541539762|-1.244190283761752|1|0|False|1|1
15648|7-chloro-5-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-3H-1,4-benzodiazepin-2-one|CN1CCN(CCN2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)CC1|29|414.9120000000002|2.9105000000000025|39.15|4|0|0.3636363636363636|4|4|2|29|0|0.7718355205981051|0.5921666259275545|2.426454541539762|-1.244190283761752|1|0|False|1|1
15652|1,2-diaminoanthracene-9,10-dione|Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O|18|238.246|1.6264|86.18|4|2|0.0|0|3|2|18|0|0.5826021477539958|0.5269739224196163|2.080789887530376|0.3268834382555722|1|0|True|1|1
15657|N-cyclohexylbenzamide|O=C(NC1CCCCC1)c1ccccc1|15|203.28500000000005|2.749100000000001|29.1|1|1|0.4615384615384615|2|2|1|15|0|0.7863836286273548|0.1949408926839976|1.3924729789437755|-0.9182640457891664|1|0|False|1|1
15665|7-[2-(diethylamino)ethoxy]-3,4-diphenylchromen-2-one|CCN(CC)CCOc1ccc2c(-c3ccccc3)c(-c3ccccc3)c(=O)oc2c1|31|413.51700000000017|5.847600000000006|42.68|4|0|0.2222222222222222|8|4|4|31|0|0.3400339354474155|0.5905849635211097|2.1877006266793213|-0.4219673048371611|0|1|False|1|1
15668|1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one|CCCC(=O)c1c(O)cc(OC)c(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2O)c1O|31|432.4690000000002|4.088020000000004|144.52|8|5|0.391304347826087|9|2|2|31|0|0.3726962494159587|0.2547402609680942|3.008062990656807|1.2576662869922968|1|0|False|1|1
15675|3-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1(C#N)c2ccccc2CCc2ccccc21|23|305.44500000000005|2.5195800000000013|28.23|1|1|0.3809523809523809|4|3|2|23|0|0.9235369476409856|0.3460434449024253|3.3355439687780297|0.1918060986850478|1|0|False|1|1
15676|2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile|CN(C)CCCC1(C#N)c2ccccc2CCc2ccccc21|23|304.437|3.936680000000004|27.03|2|0|0.3809523809523809|4|3|2|23|0|0.8553069961527977|0.3470943110074794|2.5105775352115955|-0.0840283184086478|1|0|False|1|1
15677|6-methoxy-2-N,4-N-bis(3-methoxypropyl)-1,3,5-triazine-2,4-diamine|COCCCNc1nc(NCCCOC)nc(OC)n1|20|285.348|0.7770000000000001|90.42|8|2|0.75|11|1|1|20|0|0.5763611398205905|0.2832121706841805|2.380237252881315|-0.8974221165249349|1|0|False|1|1
15680|1-methyl-4-(4-methylphenyl)sulfinylbenzene|Cc1ccc(S(=O)c2ccc(C)cc2)cc1|16|230.332|3.4701400000000024|17.07|1|0|0.1428571428571428|2|2|2|16|0|0.7717331892532024|0.2120773710963499|2.0374561676560248|-0.44594879273255|1|0|False|1|1
15681|(2-amino-5-nitrophenyl)-phenylmethanone|Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1|18|242.234|2.4080000000000004|86.22999999999999|4|1|0.0|3|2|2|18|0|0.3872682845186072|0.6395513835852127|1.7702261952226834|-1.1093071069212612|1|0|True|1|1
15682|3-(2,4-dihydroxyphenyl)-1-phenylprop-2-en-1-one|O=C(C=Cc1ccc(O)cc1O)c1ccccc1|18|240.258|2.993900000000001|57.53|3|2|0.0|3|2|2|18|0|0.640140060189207|0.545063651214281|1.9428624848154443|0.476566855082139|1|0|False|1|1
15685|N-(4-ethoxy-3-nitrophenyl)acetamide|CCOc1ccc(NC(C)=O)cc1[N+](=O)[O-]|16|224.216|1.9519|81.47|4|1|0.3|4|1|1|16|0|0.6255736657960579|0.4672490940508033|1.751851874274989|-1.954439868597469|1|0|False|1|1
15690|2,4,5,6-tetrachloropyrimidine|Clc1nc(Cl)c(Cl)c(Cl)n1|10|217.87|3.0902000000000003|25.78|2|0|0.0|0|1|1|10|0|0.4933005619833728|0.1727773071710515|2.65902143768143|-0.7629790801050901|1|0|False|1|1
15695|1,3,5-triphenyl-1,3,5-triazinane-2,4,6-trione|O=c1n(-c2ccccc2)c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1|27|357.369|2.1392999999999995|66.0|6|0|0.0|3|4|4|27|0|0.564211900458994|0.5663913894437068|1.603339968817595|-0.3876914159782593|1|0|False|1|1
15696|N-(1,7-dichloro-9-oxofluoren-4-yl)acetamide|CC(=O)Nc1ccc(Cl)c2c1-c1ccc(Cl)cc1C2=O|20|306.148|4.163200000000002|46.17|2|1|0.0666666666666666|1|3|2|20|0|0.7333948398995755|0.3874171918851735|2.168773138048781|-0.8053757679595399|1|0|False|1|1
15697|2,7-dibromo-9H-fluoren-4-amine|Nc1cc(Br)cc2c1-c1ccc(Br)cc1C2|16|339.0300000000001|4.365000000000001|26.02|1|1|0.0769230769230769|0|3|2|16|0|0.6052041244710735|0.2778220391881259|2.4807607830406404|0.0868511511793937|1|0|False|1|1
15698|N-(1,7-dibromo-9-oxofluoren-4-yl)acetamide|CC(=O)Nc1ccc(Br)c2c1-c1ccc(Br)cc1C2=O|20|395.05000000000007|4.381400000000002|46.17|2|1|0.0666666666666666|1|3|2|20|0|0.6651008592959832|0.4201755504010806|2.3238676835033267|-0.5079240053341898|1|0|False|1|1
15699|pyrene-1,6-dione|O=C1C=Cc2ccc3c4c(ccc1c24)C=CC3=O|18|232.238|3.2588000000000017|34.14|2|0|0.0|0|4|2|18|0|0.6982305743590629|0.2655682653329145|2.8485231182996067|0.7858421511159446|1|0|False|1|1
15700|N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)hydroxylamine|ON=C1c2ccccc2CCc2ccccc21|17|223.27499999999995|3.011800000000002|32.59|2|1|0.1333333333333333|0|3|2|17|0|0.5401364424664373|0.3096478155651186|2.084174889532864|-0.0854930342658294|1|0|False|1|1
15703|2,4,5,6-tetrachlorobenzene-1,3-dicarboxamide|NC(=O)c1c(Cl)c(Cl)c(Cl)c(C(N)=O)c1Cl|16|301.944|2.498|86.18|2|2|0.0|2|1|1|16|0|0.6492919422830414|0.318001784770284|2.672849244579101|-0.3207534728110563|1|0|False|1|1
15705|N-[6-[2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]acetamide|CC(=O)Nc1ncc(C=Cc2ccc([N+](=O)[O-])o2)nn1|20|275.224|1.5015999999999998|124.05|7|1|0.0909090909090909|4|2|2|20|0|0.6616373855149245|0.5500054004459529|2.946364147039789|-1.4901492026032397|1|0|False|1|1
15718|2-(4-tert-butylphenoxy)acetic acid|CC(C)(C)c1ccc(OCC(=O)O)cc1|15|208.257|2.4475|46.53|2|1|0.4166666666666667|3|1|1|15|0|0.8294668203488259|0.2845213943523114|1.597378118803917|-0.8935115651407864|1|0|False|1|1
15722|diphenyl(piperidin-4-yl)methanol;hydrochloride|OC(c1ccccc1)(c1ccccc1)C1CCNCC1|20|267.372|2.9221000000000013|32.26|2|2|0.3333333333333333|3|3|2|20|0|0.8959237386149929|0.3965075466297636|2.1195569948699244|0.036107295923345|1|0|False|1|1
15723|diphenyl(piperidin-4-yl)methanol|OC(c1ccccc1)(c1ccccc1)C1CCNCC1|20|267.372|2.9221000000000013|32.26|2|2|0.3333333333333333|3|3|2|20|0|0.8959237386149929|0.3965075466297636|2.1195569948699244|0.036107295923345|1|0|False|1|1
15724|1-[8-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one|CCC(=O)N1CC2CCC(C1)N2CC=Cc1ccccc1|21|284.403|2.785000000000001|23.550000000000004|2|0|0.5|4|3|1|21|4|0.8485825458849856|0.2317026058558266|3.774975619630629|-0.5126539142472095|1|0|False|1|1
15725|5,6-dimethyl-2-(trifluoromethyl)-1H-benzimidazole|Cc1cc2nc(C(F)(F)F)[nH]c2cc1C|15|214.19|3.1985400000000013|28.68|1|1|0.3|0|2|2|15|0|0.7162829661443639|0.2485440743955523|2.328468888034685|-1.35382203699706|1|0|False|1|1
15727|2-(1,3-dioxo-2-phenylinden-2-yl)-2-phenylindene-1,3-dione|O=C1c2ccccc2C(=O)C1(c1ccccc1)C1(c2ccccc2)C(=O)c2ccccc2C1=O|34|442.47000000000014|5.020800000000004|68.28|4|0|0.0666666666666666|3|6|4|34|0|0.4179554098792618|0.6303822086903855|2.240191137095973|0.1523799866788676|0|1|True|1|1
15729|2-fluoro-7-nitro-9H-fluorene|O=[N+]([O-])c1ccc2c(c1)Cc1cc(F)ccc1-2|17|229.20999999999995|3.3051000000000013|43.14|2|0|0.0769230769230769|1|3|2|17|0|0.4742662018648172|0.2932634112144657|2.046608889532864|-1.4163863115002882|1|0|False|1|1
15730|4-octylphenol|CCCCCCCCc1ccc(O)cc1|15|206.32900000000004|4.295200000000005|20.23|1|1|0.5714285714285714|7|1|1|15|0|0.65954269739969|0.2132623560425832|1.5403191653155446|0.53431138085578|1|0|False|1|1
15732|5-phenyl-2-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]-1,3-oxazole|c1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccccc5)o4)cc3)o2)cc1|28|364.40400000000005|6.330600000000005|52.06|4|0|0.0|4|5|5|28|0|0.3737559078998327|0.4924722668645967|1.983463055239572|-0.5154317148264429|0|0|False|1|1
15735|N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline|CNc1ccc(Cc2ccc(NC)cc2)cc1|17|226.32300000000004|3.360800000000002|24.06|2|2|0.2|4|2|2|17|0|0.8349728052727713|0.3747035499921582|1.7259171312911068|-0.1790415188160529|1|0|True|1|1
15736|2-[(4-bromophenyl)-phenylmethoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1|20|335.265|2.699600000000001|13.670000000000002|1|1|0.2941176470588235|6|2|2|20|2|0.8570152512164815|0.3151444596132783|3.3231605667156536|-0.3093187762216449|1|0|False|1|1
15748|5-fluoro-3-(1-methylpyrrolidin-2-yl)-1H-indole|CN1CCCC1c1c[nH]c2ccc(F)cc12|16|218.275|3.073700000000001|19.03|1|1|0.3846153846153846|1|3|2|16|2|0.7789852801409926|0.2374997378675901|2.680753887404814|-0.5688907288501124|1|0|False|1|1
15751|4-methyl-2,6-bis(1-phenylethyl)phenol|Cc1cc(C(C)c2ccccc2)c(O)c(C(C)c2ccccc2)c1|24|316.444|6.004220000000005|20.23|1|1|0.217391304347826|4|3|3|24|4|0.6251903470754651|0.3599767246222757|2.779383726814528|0.0855602670138417|0|0|False|1|1
15752|2-bromo-4,6-dinitroaniline|Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]|14|262.019|1.8477|112.3|5|1|0.0|2|1|1|14|0|0.4959747658190595|0.4196632462216491|2.436103662615216|-1.295615315137264|1|0|False|1|1
15753|1-nitro-4-[(4-nitrophenyl)methyl]benzene|O=[N+]([O-])c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1|19|258.233|3.0938000000000017|86.28|4|0|0.0769230769230769|4|2|2|19|0|0.6223811560380138|0.5789005656395434|1.7388071438147925|-0.6419027147942632|1|0|False|1|1
15754|diethyl-[2-[4-(1-hydroxy-2-phenyl-3,4-dihydro-2H-naphthalen-1-yl)phenoxy]ethyl]azanium;chloride|CC[NH+](CC)CCOc1ccc(C2(O)c3ccccc3CCC2c2ccccc2)cc1|31|416.5850000000002|3.956000000000003|33.900000000000006|2|2|0.3571428571428571|8|4|3|31|4|0.5829410452230672|0.5346865730185649|3.818653133214238|0.3662252166222774|1|0|False|1|1
15755|1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenyl-3,4-dihydro-2H-naphthalen-1-ol|CCN(CC)CCOc1ccc(C2(O)c3ccccc3CCC2c2ccccc2)cc1|31|415.57700000000017|5.373100000000005|32.7|3|1|0.3571428571428571|8|4|3|31|4|0.5365925976691728|0.6410798630360849|3.073996210137315|-0.0405281618219161|0|0|False|1|1
15757|1-(2,4-dinitrophenyl)-2,4-dinitrobenzene|O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1|24|334.20000000000005|2.986400000000001|172.56|8|0|0.0|5|2|2|24|0|0.5919835154052303|0.3897200698765167|2.254842801403809|-0.6568801547504582|0|0|False|1|1
15762|2-N-butan-2-yl-6-chloro-4-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine|CCC(C)Nc1nc(Cl)nc(NCCCOC)n1|18|273.768|2.1838|71.96000000000001|6|2|0.7272727272727273|8|1|1|18|2|0.7076110451983025|0.4836697403237859|2.8496917276805043|-1.2667396003443834|1|0|False|1|1
15764|7-chloro-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one|O=C1CNC(c2ccccc2)c2cc(Cl)ccc2N1|19|272.735|2.9711000000000016|41.13|2|2|0.1333333333333333|1|3|2|19|2|0.837960160795484|0.3656775665275172|2.69488935710122|-0.4199231408439055|1|0|False|1|1
15766|1,2,3,4,5-pentachloro-6-methylsulfanylbenzene|CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|13|296.433|5.6755|0.0|1|0|0.1428571428571428|1|1|1|13|0|0.3650527850736074|0.2061415874624242|2.757004784973862|-0.2711023409933077|0|0|False|1|1
15767|1,2,3,4,5-pentachloro-6-methoxybenzene|COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|13|280.365|4.9622|9.23|1|0|0.1428571428571428|1|1|1|13|0|0.5214925844124513|0.1275015531078277|2.3947096800787566|0.0462596956250769|1|0|False|1|1
15773|2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride|OCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1|33|481.5840000000002|4.324700000000004|39.18000000000001|6|1|0.5|9|4|2|33|0|0.538077914575309|0.6251579861905161|2.547049142564111|-1.2246709886504583|1|1|False|1|1
15774|2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]ethanol|OCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1|33|481.5840000000002|4.324700000000004|39.18000000000001|6|1|0.5|9|4|2|33|0|0.538077914575309|0.6251579861905161|2.547049142564111|-1.2246709886504583|1|1|False|1|1
15775|bis(4-fluorophenyl)iodanium;chloride|Fc1ccc([I+]c2ccc(F)cc2)cc1|15|317.096|0.0932|0.0|0|0|0.0|2|2|2|15|0|0.6891928541250155|0.2727610074407748|2.43586435088719|-0.6261432746780067|1|0|False|1|1
15776|bis(4-fluorophenyl)iodanium|Fc1ccc([I+]c2ccc(F)cc2)cc1|15|317.096|0.0932|0.0|0|0|0.0|2|2|2|15|0|0.6891928541250155|0.2727610074407748|2.43586435088719|-0.6261432746780067|1|0|False|1|1
15783|2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile|N#Cc1c(F)c(F)c(C#N)c(F)c1F|14|200.094|1.98636|47.58|2|0|0.0|0|1|1|14|0|0.4744768638556355|0.195527723550839|2.8215301150424974|-0.8923086015095644|1|0|False|1|1
15785|2-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid|O=C(O)c1ccccc1N=Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12|30|452.42200000000014|3.152400000000001|190.98999999999995|8|4|0.0|5|3|3|30|0|0.3323583553894336|0.369467396218389|2.8371954002595583|-0.5029719338940633|0|0|True|1|1
15786|1-(4-chlorophenoxy)-4-nitrobenzene|O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)cc1|17|249.653|4.040500000000002|52.370000000000005|3|0|0.0|3|2|2|17|0|0.6092564050169627|0.4483615376332726|1.5221050433790193|-1.2421481641810588|1|0|False|1|1
15787|2,4-dichloro-1-(4-nitrophenoxy)benzene|O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1|18|284.098|4.693900000000002|52.370000000000005|3|0|0.0|3|2|2|18|0|0.6062690853537354|0.4655738353647348|1.6777034259919148|-1.426116473642539|1|0|False|1|1
15788|1,3,5-trichloro-2-(4-nitrophenoxy)benzene|O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1|19|318.543|5.3473000000000015|52.370000000000005|3|0|0.0|3|2|2|19|0|0.5661283620978897|0.4824554197520803|1.885106931690196|-1.154826978803316|0|0|False|1|1
15789|7-ethoxyacridine-3,9-diamine;2-hydroxypropanoic acid|CCOc1ccc2nc3cc(N)ccc3c(N)c2c1|19|253.305|2.9511000000000003|74.16|4|2|0.1333333333333333|2|3|3|19|0|0.5436356260106903|0.6741952902949181|2.0954181742937497|-0.7730439643626524|1|0|True|1|1
15794|N-(3-hydroxy-9H-fluoren-2-yl)acetamide|CC(=O)Nc1cc2c(cc1O)-c1ccccc1C2|18|239.274|2.9218|49.33|2|2|0.1333333333333333|1|3|2|18|0|0.641345316341622|0.3695845741911417|2.1070344305168014|-0.1860189157517611|1|0|False|1|1
15797|(2-hydroxy-4-octoxyphenyl)-phenylmethanone|CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1|24|326.43600000000004|5.362500000000006|46.53|3|1|0.3809523809523809|10|2|2|24|0|0.4718966391669553|0.4706488820591058|1.816381298973296|-0.1067217634105624|0|0|False|1|1
15799|3-benzoylchromen-2-one|O=C(c1ccccc1)c1cc2ccccc2oc1=O|19|250.253|3.024000000000002|47.28|3|0|0.0|2|3|3|19|0|0.5185120784064375|0.4434279674923829|1.7205418106573838|-0.3608957252800474|1|0|False|1|1
15805|1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine;hydrochloride|COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1|32|425.5720000000003|6.075100000000007|21.700000000000003|3|0|0.3103448275862069|7|5|3|32|0|0.4581804219689696|0.5074729892638283|2.213333726201604|-0.310038719543903|0|0|False|1|1
15806|3-hydroxy-3-phenyl-1H-indol-2-one|O=C1Nc2ccccc2C1(O)c1ccccc1|17|225.247|1.8746|49.33|2|2|0.0714285714285714|1|3|2|17|2|0.7780508550669758|0.3595128529901907|2.53282208604092|0.3189882364637117|1|0|False|1|1
15808|2,4-di(butan-2-yl)phenol|CCC(C)c1ccc(O)c(C(C)CC)c1|15|206.32899999999995|4.419200000000004|20.23|1|1|0.5714285714285714|4|1|1|15|4|0.7728246138034116|0.2068143220689969|2.825686009954218|0.0876259035251333|1|0|False|1|1
15819|6-benzyl-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(Cc2ccccc2)n1|15|201.23300000000003|0.6267999999999997|90.71|5|2|0.1|2|2|2|15|0|0.7430804347272695|0.5734170194838045|1.937307716299444|-0.9588935366922532|1|0|False|1|1
15823|4-(chloromethyl)-6-phenyl-1,3,5-triazin-2-amine|Nc1nc(CCl)nc(-c2ccccc2)n1|15|220.66300000000004|1.8596|64.69|4|1|0.1|2|2|2|15|0|0.7850382720433928|0.5701674102947316|2.1386243531509663|-1.4061670771830532|1|0|False|1|1
15828|2-methoxy-4-(2-nitroethenyl)-1-phenylmethoxybenzene|COc1cc(C=C[N+](=O)[O-])ccc1OCc1ccccc1|21|285.299|3.521600000000002|61.60000000000001|4|0|0.125|6|2|2|21|0|0.6014828822552726|0.6089656640942003|1.947371312739861|-0.192009442962738|1|0|False|1|1
15829|1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol|CC(O)COCc1c(Cl)ccc(Cl)c1Cl|15|269.555|3.544200000000002|29.46|2|1|0.4|4|1|1|15|2|0.8472558039837887|0.2871856923442393|2.715683497415583|-0.4874732691332246|1|0|False|1|1
15831|4,4-diphenyl-1-piperidin-1-ylbut-3-en-2-one|O=C(C=C(c1ccccc1)c1ccccc1)CN1CCCCC1|23|305.42100000000016|4.173300000000003|20.31|2|0|0.2857142857142857|5|3|2|23|0|0.7726416473515407|0.3344352161349824|2.057687058041708|-0.4819933029822216|1|0|False|1|1
15837|1-(diethylamino)-4,4-diphenylbut-3-en-2-one|CCN(CC)CC(=O)C=C(c1ccccc1)c1ccccc1|22|293.41|4.029200000000003|20.31|2|0|0.25|7|2|2|22|0|0.7183819716427005|0.3321812060467158|2.189822258285657|-0.4041721321865363|1|0|False|1|1
15841|[1-[4-(dicyanomethyldiazenyl)phenyl]ethylideneamino]urea|CC(=NNC(N)=O)c1ccc(N=NC(C#N)C#N)cc1|20|269.26800000000003|1.5783599999999995|139.77999999999997|6|2|0.1666666666666666|4|1|1|20|0|0.4865643889591158|0.4235569274928948|3.071147124062765|-1.1875622479055652|1|0|True|1|1
15842|2-[bromo(phenyl)methyl]propanedinitrile|N#CC(C#N)C(Br)c1ccccc1|13|235.08400000000003|2.785960000000001|47.58|2|0|0.2|2|1|1|13|2|0.7396091842837922|0.2289714598756157|3.138708205543569|-0.3739287229940846|1|0|False|1|1
15843|2-[bromo-(4-chlorophenyl)methyl]propanedinitrile|N#CC(C#N)C(Br)c1ccc(Cl)cc1|14|269.529|3.439360000000001|47.58|2|0|0.2|2|1|1|14|2|0.7721907985556592|0.2385767833986894|3.193828191024452|-0.7211314878177213|1|0|False|1|1
15844|2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile|CCOc1ccc(N=NCC(C#N)C#N)cc1|17|228.255|2.8323600000000013|81.53|5|0|0.3333333333333333|5|1|1|17|0|0.726303378685959|0.4225255244873846|3.031759851071325|-0.9419090421188764|1|0|True|1|1
15845|2-[2-[(4-ethoxyphenyl)diazenyl]ethyl]propanedinitrile|CCOc1ccc(N=NCCC(C#N)C#N)cc1|18|242.282|3.2224600000000017|81.53|5|0|0.3846153846153846|6|1|1|18|0|0.7178647266733753|0.4337240586912415|3.069203661286032|-0.8475438494048831|1|0|True|1|1
15848|2-[(4-acetylphenyl)diazenyl]propanedinitrile|CC(=O)c1ccc(N=NC(C#N)C#N)cc1|16|212.212|2.3886600000000007|89.37|5|0|0.1818181818181818|3|1|1|16|0|0.5685664165898371|0.3799985015715975|2.8810677061175625|-0.5662232980613126|1|0|True|1|1
15851|2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one;hydrochloride|CNC1(c2ccccc2Cl)CCCCC1=O|16|237.7299999999999|2.897800000000001|29.1|2|1|0.4615384615384615|2|2|1|16|2|0.8571565291687986|0.2422750230446295|2.962066930883076|0.0221426356790062|1|0|False|1|1
15854|1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one|CCCC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O|32|446.49600000000027|4.396440000000004|144.52|8|5|0.4166666666666667|9|2|2|32|0|0.3565731242306101|0.256373280732695|3.1147606434948383|1.133615053319284|1|0|False|1|1
15855|trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium;iodide|C[N+](C)(C)CCOC(c1ccccc1)c1cccc(C(F)(F)F)c1|24|338.39300000000003|4.517600000000004|9.23|1|0|0.3684210526315789|6|2|2|24|2|0.7039484300495217|0.2423004856854361|2.791735874909376|-0.4271996653887041|1|0|False|1|1
15856|trimethyl-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]azanium|C[N+](C)(C)CCOC(c1ccccc1)c1cccc(C(F)(F)F)c1|24|338.39300000000003|4.517600000000004|9.23|1|0|0.3684210526315789|6|2|2|24|2|0.7039484300495217|0.2423004856854361|2.791735874909376|-0.4271996653887041|1|0|False|1|1
15857|2,4-dinitro-N-[3-(trifluoromethyl)phenyl]aniline|O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1|23|327.218|4.265400000000001|98.31|5|1|0.0769230769230769|4|2|2|23|0|0.6678054595270819|0.7600125005153279|2.093469053370855|-1.8356035560288269|1|0|False|1|1
15861|2-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2|24|345.8700000000001|4.519000000000004|21.700000000000003|3|0|0.4|5|3|2|24|2|0.7949076765712912|0.4331064837985211|2.4938514857691043|-0.2848108936670125|1|0|False|1|1
15870|1-(2-chlorophenyl)-N-[[4-[[(2-chlorophenyl)methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine|Clc1ccccc1CNCC12CCC(CNCc3ccccc3Cl)(CC1)CC2|28|417.4240000000002|6.213400000000005|24.06|2|2|0.5|8|5|2|28|0|0.5333839438979399|0.4473902928208549|3.3561062787790936|-0.5246082686041642|0|0|False|1|1
15871|[1-(2,6-dimethylphenoxy)-1-oxobutan-2-yl]-diethylazanium;chloride|CCC(C(=O)Oc1c(C)cccc1C)[NH+](CC)CC|19|264.389|1.91214|30.74|2|1|0.5625|6|1|1|19|2|0.6283502437723251|0.2938368202272555|3.8603873085615232|-0.2324434584731474|1|0|False|1|1
15873|[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Oc1c(C(C)C)cccc1C(C)C|21|292.44300000000004|2.7635000000000005|30.74|2|1|0.6111111111111112|7|1|1|21|0|0.6186385005721861|0.3055807000597121|3.406473565487114|0.0297861062278619|1|0|False|1|1
15886|N-amino-4-[carboxy(methyl)amino]benzenesulfonimidic acid|CN(C(=O)O)c1ccc(S(=O)(O)=NN)cc1|16|245.26|0.9744|116.22|3|3|0.125|2|1|1|16|2|0.5299962256499792|0.306125564947998|3.202226271542417|-0.8279599650080812|1|0|False|1|1
15888|1-(4-fluorophenyl)-4-(4-morpholin-4-yl-4-propanoylpiperidin-1-yl)butan-1-one|CCC(=O)C1(N2CCOCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1|28|390.4990000000001|2.9345000000000017|49.85|5|0|0.6363636363636364|8|3|1|28|0|0.6390439534473271|0.4539226748222033|2.6126425446626627|-0.9203989960749216|1|0|False|1|1
15889|(17S)-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)c(F)c4CCC3C1CCC2O|21|290.378|3.748300000000002|40.46|2|2|0.6666666666666666|0|4|1|21|10|0.7637350464032308|0.2531481094757156|3.8438718184861846|1.7134604394873387|1|0|False|1|1
15890|2-(4-methylphenyl)-2-phenylacetic acid|Cc1ccc(C(C(=O)O)c2ccccc2)cc1|17|226.27500000000003|3.211520000000001|37.3|1|1|0.1333333333333333|3|2|2|17|2|0.8720962878576854|0.3247199700409305|2.050501383529147|-0.4132277883676352|1|0|False|1|1
15894|2-[(2,6-dichlorophenyl)methoxy]guanidine|NC(N)=NOCc1c(Cl)cccc1Cl|14|234.086|1.6984|73.63000000000001|2|2|0.125|3|1|1|14|0|0.4744852278517532|0.3172402166834541|2.32635791362736|-0.8788732590509|1|0|False|1|1
15897|1-[3-(trifluoromethyl)phenyl]propan-2-amine|CC(N)Cc1cccc(C(F)(F)F)c1|14|203.207|2.5951000000000013|26.02|1|1|0.4|2|1|1|14|2|0.7850522858404501|0.1896524688108332|2.294461411289252|-0.8987467422646497|1|0|False|1|1
15910|2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile|N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl|14|265.914|4.04356|47.58|2|0|0.0|0|1|1|14|0|0.5249703621195863|0.2125311974749723|2.850803662615215|-0.5741105633045857|1|0|False|1|1
15911|diphenyl-(2,4,6-trinitrophenyl)iminoazanium|O=[N+]([O-])c1cc([N+](=O)[O-])c(N=[N+](c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1|29|394.32300000000015|5.029800000000003|144.79000000000002|7|0|0.0|6|3|3|29|0|0.2479715384221207|0.5697101279444915|2.847690562546866|-0.5385705661737102|0|0|True|1|1
15912|2,4-diphenyl-1,3,5-triazine|c1ccc(-c2ncnc(-c3ccccc3)n2)cc1|18|233.27400000000003|3.2056000000000013|38.67|3|0|0.0|2|3|3|18|0|0.6818492617177718|0.4139446601498551|1.6790769644534542|-0.7527359637295611|1|0|False|1|1
15917|2-[4-(4-chlorophenyl)butyl]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;2-hydroxy-2-oxoacetate|COc1cc2c(cc1OC)C(C)[NH+](CCCCc1ccc(Cl)cc1)CC2|26|374.932|3.882100000000003|22.9|2|1|0.4545454545454545|7|3|2|26|4|0.7430122802687137|0.4398120119610195|3.764006528223111|0.0346398864428846|1|0|False|1|1
15918|2-[4-(4-chlorophenyl)butyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C)N(CCCCc1ccc(Cl)cc1)CC2|26|373.9240000000001|5.299200000000005|21.700000000000003|3|0|0.4545454545454545|7|3|2|26|2|0.6145437457036313|0.4467438452679494|2.543914265164723|-0.2578483792832423|0|0|False|1|1
15923|N,N-bis(2-chloroethyl)furan-2-carboxamide|O=C(c1ccco1)N(CCCl)CCCl|14|236.098|2.1994|33.45|2|0|0.4444444444444444|5|1|1|14|0|0.7340209429369424|0.2427636975740611|2.491942124153676|-1.3435100911816709|1|0|False|1|1
15925|N,N-bis(2-chloroethyl)-5-nitrofuran-2-carboxamide|O=C(c1ccc([N+](=O)[O-])o1)N(CCCl)CCCl|17|281.0949999999999|2.1076|76.58999999999999|4|0|0.4444444444444444|6|1|1|17|0|0.4542810033492558|0.4316209149278096|2.725436147057948|-1.5731811850027002|1|0|False|1|1
15930|1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrochloride|CCN(CC)CC#CCN1C(=O)N(CC#CCN(CC)CC)C(=O)C(CC)(c2ccccc2)C1=O|35|478.63700000000034|2.8156000000000008|64.17|5|0|0.5357142857142857|10|2|1|35|0|0.3822971411313118|0.3942466796167821|3.3541846416949586|-0.4878867183131627|1|0|False|1|1
15931|1,3-bis[4-(diethylamino)but-2-ynyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCN(CC)CC#CCN1C(=O)N(CC#CCN(CC)CC)C(=O)C(CC)(c2ccccc2)C1=O|35|478.63700000000034|2.8156000000000008|64.17|5|0|0.5357142857142857|10|2|1|35|0|0.3822971411313118|0.3942466796167821|3.3541846416949586|-0.4878867183131627|1|0|False|1|1
15934|2-[(4-acetamidophenyl)sulfonylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1|21|314.4310000000001|-0.1519999999999983|79.71000000000001|3|3|0.5|8|1|1|21|0|0.6241283295215359|0.3878473800008471|3.0629100171933032|-1.3457135773506574|1|0|False|1|1
15935|N-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]acetamide|CCN(CC)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1|21|313.42300000000006|1.2650999999999994|78.51|4|2|0.5|8|1|1|21|0|0.7572999922270894|0.5133345821356582|1.915768316788446|-1.9267446009478|1|0|False|1|1
15936|N-[4-(2-morpholin-4-ium-2-ylethylsulfamoyl)phenyl]acetamide;chloride|CC(=O)Nc1ccc(S(=O)(=O)NCCC2C[NH2+]CCO2)cc1|22|328.4140000000001|-0.7243999999999973|101.11|4|3|0.5|6|2|1|22|2|0.6410661788130111|0.4549090414093294|3.522025435550285|-1.3898012930527184|1|0|False|1|1
15937|N-[4-(2-morpholin-2-ylethylsulfamoyl)phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)NCCC2CNCCO2)cc1|22|327.40600000000006|0.3018000000000003|96.53|5|3|0.5|6|2|1|22|2|0.6983027966835095|0.485959757065858|2.678004095599912|-1.3303658574558548|1|0|False|1|1
15940|2-[(2-aminobenzoyl)amino]ethyl-diethyl-methylazanium;bromide|CC[N+](C)(CC)CCNC(=O)c1ccccc1N|18|250.366|1.4849999999999994|55.120000000000005|2|2|0.5|6|1|1|18|0|0.5934038165974711|0.3367192790474339|2.4383604809369697|-0.5005252965724111|1|0|False|1|1
15941|2-[(2-aminobenzoyl)amino]ethyl-diethyl-methylazanium|CC[N+](C)(CC)CCNC(=O)c1ccccc1N|18|250.366|1.4849999999999994|55.120000000000005|2|2|0.5|6|1|1|18|0|0.5934038165974711|0.3367192790474339|2.4383604809369697|-0.5005252965724111|1|0|False|1|1
15942|diethyl-[2-[(2-nitrobenzoyl)amino]ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)c1ccccc1[N+](=O)[O-]|19|266.321|0.249300000000001|76.67999999999999|3|2|0.4615384615384615|7|1|1|19|0|0.5483981480625157|0.4248814746046304|3.196952789678363|-1.3105108255499365|1|0|False|1|1
15943|N-[2-(diethylamino)ethyl]-2-nitrobenzamide|CCN(CC)CCNC(=O)c1ccccc1[N+](=O)[O-]|19|265.31300000000005|1.6663999999999997|75.48|4|1|0.4615384615384615|7|1|1|19|0|0.6007220029308293|0.5016937123262044|1.914138588494932|-2.0025555329804634|1|0|False|1|1
15944|diethyl-[2-[[2-(propan-2-yloxycarbonylamino)benzoyl]amino]ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)c1ccccc1NC(=O)OC(C)C|23|322.4290000000001|1.2979999999999996|71.87|3|3|0.5294117647058824|8|1|1|23|0|0.6753962583068542|0.4035938810132998|3.0734694433035044|-1.0709876665937954|1|0|False|1|1
15950|6-chloro-2-N,2-N-diethyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(Cl)nc(NC(C)C)n1|16|243.742|2.1915|53.940000000000005|5|1|0.7|5|1|1|16|0|0.8593336999534184|0.4860541153336013|2.523366006654236|-1.392794062697425|1|0|False|1|1
15951|6-chloro-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(Cl)nc(N(CC)CC)n1|15|229.715|1.803|53.940000000000005|5|1|0.6666666666666666|5|1|1|15|0|0.8346861420389335|0.4759941060013131|2.480856195726995|-1.5225925355388934|1|0|False|1|1
15957|6-(2-phenylethenyl)-1H-1,3,5-triazine-2,4-dione|O=c1nc(C=Cc2ccccc2)[nH]c(=O)[nH]1|16|215.212|0.6285999999999999|78.61|3|2|0.0|2|2|2|16|0|0.7706649049844414|0.4881988573810873|2.4807257328734167|-0.478747429923975|1|0|False|1|1
15961|4-methylsulfanyl-6-phenyl-1H-1,3,5-triazin-2-one|CSc1nc(-c2ccccc2)[nH]c(=O)n1|15|219.269|1.5537999999999994|58.64|4|1|0.1|2|2|2|15|0|0.7785014507066137|0.5572979705704905|2.1844776626321813|-1.20753981551332|1|0|False|1|1
15965|4-amino-3,5,6-trichloropyridine-2-carboxylic acid|Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl|13|241.461|2.3222|76.21|3|2|0.0|1|1|1|13|0|0.7398768931583034|0.3412647041431099|2.467544645113721|-0.7814041881855001|1|0|False|1|1
15966|4-methyl-2,6-dinitro-N,N-dipropylaniline|CCCN(CCC)c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]|20|281.312|3.437820000000002|89.52|5|0|0.5384615384615384|7|1|1|20|0|0.5637604303464109|0.4485233003347059|2.4713279869734404|-1.00480931506529|1|0|False|1|1
15971|2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine|Clc1ccc(Oc2nc(Oc3ccc(Cl)cc3)nc(Oc3ccc(Cl)cc3)n2)cc1|30|460.7040000000001|7.208700000000004|66.36|6|0|0.0|6|4|4|30|0|0.302749874312625|0.6573354548138894|1.899392486182801|-0.5538976969925034|0|1|False|1|1
15972|2,4,6-tris(3-methylphenoxy)-1,3,5-triazine|Cc1cccc(Oc2nc(Oc3cccc(C)c3)nc(Oc3cccc(C)c3)n2)c1|30|399.45000000000016|6.173760000000005|66.36|6|0|0.125|6|4|4|30|0|0.3859713389932746|0.6458600076029629|2.137789878212157|-0.5765109908652966|0|0|False|1|1
15973|2,4,6-triphenoxy-1,3,5-triazine|c1ccc(Oc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1|27|357.369|5.248500000000003|66.36|6|0|0.0|6|4|4|27|0|0.4695135246787961|0.6266287163858711|1.7375917286944578|-0.4462441697597815|0|0|False|1|1
15975|3-(2-pyrrolidin-2-ylethyl)-1H-indol-5-ol|Oc1ccc2[nH]cc(CCC3CCCN3)c2c1|17|230.311|2.5581000000000005|48.05|2|3|0.4285714285714285|3|3|2|17|2|0.7586044026904766|0.3806202654090466|2.837106575836838|0.7801317064979119|1|0|False|1|1
15980|1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol;chloride|OC(CCNc1cccc[nH+]1)c1ccccc1|17|229.303|2.0363|46.4|2|2|0.2142857142857142|5|2|2|17|2|0.8237932872773028|0.4465506824351283|3.656557960452222|-0.0455416409915941|1|0|False|1|1
15981|1-phenyl-3-(pyridin-2-ylamino)propan-1-ol|OC(CCNc1ccccn1)c1ccccc1|17|228.295|2.6172000000000013|45.15|3|2|0.2142857142857142|5|2|2|17|2|0.8264914584957458|0.5469748238078577|2.2908453450676056|-0.7580748463516528|1|0|False|1|1
15985|2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid|CCCC(=O)Nc1c(I)cc(I)c(C=C(CC)C(=O)O)c1I|22|639.0090000000001|5.117000000000003|66.4|2|2|0.3333333333333333|6|1|1|22|0|0.3361623013566712|0.3905534952686836|3.106501871775615|-0.1242279048011726|0|0|False|1|1
15988|3-benzhydryloxy-9-methyl-9-azabicyclo[3.3.1]nonane|CN1C2CCCC1CC(OC(c1ccccc1)c1ccccc1)C2|24|321.46400000000006|4.8079000000000045|12.47|2|0|0.4545454545454545|4|4|2|24|4|0.801202317916328|0.2988331888116552|3.5623495180349334|0.2077328095922917|1|0|False|1|1
16004|2-chloro-6-(trichloromethyl)pyridine|Clc1cccc(C(Cl)(Cl)Cl)n1|11|230.909|3.5617|12.89|1|0|0.1666666666666666|0|1|1|11|0|0.4908242047634762|0.1260638870953747|2.8220491426632783|-0.942033981777191|1|0|False|1|1
16007|1-(1,3-benzothiazol-2-yl)-3-methylurea|CNC(=O)Nc1nc2ccccc2s1|14|207.258|2.0476|54.02|3|2|0.1111111111111111|1|2|2|14|0|0.75151927657466|0.4433078859148097|1.856343662615215|-2.759262244390858|1|0|False|1|1
16008|4-chloro-3,5-dinitrobenzonitrile|N#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1|15|227.563|2.02808|110.07|5|0|0.0|2|1|1|15|0|0.5668451807168983|0.3420716431389014|2.4931402193956327|-1.4929116851981337|1|0|False|1|1
16010|N-[4-(dimethylaminodiazenyl)phenyl]acetamide|CC(=O)Nc1ccc(N=NN(C)C)cc1|15|206.249|2.2053000000000003|57.06|3|1|0.3|3|1|1|15|0|0.608495477549132|0.3641298900657497|2.282876458391158|-1.5042120161971868|1|0|True|1|1
16012|6-hydroxy-5-phenyldiazenylnaphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2c(N=Nc3ccccc3)c(O)ccc2c1|23|328.34900000000005|4.207500000000001|99.32|5|2|0.0|3|3|3|23|0|0.5554519797011201|0.8021546339358754|2.391935749305196|-0.5252199806759608|1|0|True|1|1
16013|trisodium;3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate|O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1|31|465.4010000000002|-0.2473|217.04|12|1|0.0|6|3|3|31|0|0.3741217793191747|0.2901454526003342|3.693830626679321|-0.8572070367076323|0|0|True|1|1
16014|3-oxo-2-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid|O=C(O)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1|31|468.4250000000002|1.7726000000000002|208.55|9|4|0.0|6|3|3|31|0|0.3062442135163345|0.2953367838337729|2.888759198107893|-0.7608321596039872|0|0|True|1|1
16015|disodium;7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate|O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccccc3)c(O)ccc2c1|27|406.3970000000001|2.769000000000002|159.35|9|1|0.0|4|3|3|27|0|0.514656440871588|0.4857523737733296|3.295511616723676|-0.4739540125711889|1|0|True|1|1
16016|7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonic acid|O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1|27|408.41300000000007|3.454200000000002|153.68999999999997|7|3|0.0|4|3|3|27|0|0.4410376395181573|0.5914139161046208|2.703650286162345|-0.4357855179233741|1|0|True|1|1
16020|1-[2-(2,3-dihydroxypropoxy)phenyl]ethanone|CC(=O)c1ccccc1OCC(O)CO|15|210.229|0.6212|66.76|4|2|0.3636363636363636|5|1|1|15|2|0.6990800060616159|0.4623424568468252|2.2803682722748704|0.0164938766848553|1|0|False|1|1
16022|4-bromo-2,5-dichlorophenol|Oc1cc(Cl)c(Br)cc1Cl|10|241.899|3.4615|20.23|1|1|0.0|0|1|1|10|0|0.6902303067586104|0.1674881596209698|2.286389485018709|-0.39341445734975|1|0|False|1|1
16023|2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)methyl]phenol|Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O|19|338.01700000000005|5.302200000000003|40.46|2|2|0.0769230769230769|2|2|2|19|0|0.7798928155355449|0.4204169770229211|2.2896082195426164|-0.1124483309022947|0|0|False|1|1
16024|9-bromo-9H-fluorene|BrC1c2ccccc2-c2ccccc21|14|245.119|4.151300000000002|0.0|0|0|0.0769230769230769|0|3|2|14|0|0.6113558024254777|0.2382835760822469|1.950629553797203|0.0127132625429928|1|0|False|1|1
16025|[1-(2,6-dimethoxyphenoxy)-1-oxobutan-2-yl]-diethylazanium;chloride|CCC(C(=O)Oc1c(OC)cccc1OC)[NH+](CC)CC|21|296.38700000000006|1.3124999999999998|49.2|4|1|0.5625|8|1|1|21|2|0.5803850888024417|0.4654866495729962|3.67809486948918|0.046974922734119|1|0|False|1|1
16033|2-(4-tert-butylphenoxy)cyclohexan-1-ol|CC(C)(C)c1ccc(OC2CCCCC2O)cc1|18|248.366|3.666400000000003|29.46|2|1|0.625|2|2|1|18|4|0.8650435104595366|0.246997312984107|2.7039931632960634|0.3389960422575335|1|0|False|1|1
16037|[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[1-(4-hydroxyphenyl)propan-2-yl]azanium;bromide|CC(Cc1ccc(O)cc1)[NH2+]CC(O)c1cc(O)cc(O)c1|22|304.366|1.0313999999999997|97.53000000000002|4|5|0.2941176470588235|6|2|2|22|4|0.5504654724407864|0.3836839138925632|3.872442572422808|0.5662517288988638|0|0|False|1|1
16039|4-[2-[3-(3-methoxyphenyl)-3-propylpyrrolidin-1-yl]ethyl]aniline|CCCC1(c2cccc(OC)c2)CCN(CCc2ccc(N)cc2)C1|25|338.495|4.263700000000003|38.49|3|1|0.4545454545454545|7|3|2|25|2|0.7665646093736578|0.5909820713068443|2.724300460942155|-0.33817962235574|1|0|True|1|1
16045|3-carboxy-3,5-dihydroxy-5-oxopentanoate;diethyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]azanium|CC[NH+](CC)CCc1nc(-c2ccccc2)no1|18|246.33400000000003|1.2037999999999995|43.36|3|1|0.4285714285714285|6|2|2|18|0|0.832729065626007|0.5368594465658393|3.1818426449268262|-1.5603570171463277|1|0|False|1|1
16049|3-(5-nitrofuran-2-yl)-N-propan-2-ylprop-2-enamide|CC(C)NC(=O)C=Cc1ccc([N+](=O)[O-])o1|16|224.216|1.7255999999999998|85.38|4|1|0.3|4|1|1|16|0|0.4790404569406764|0.4640404803267204|2.452773162289297|-1.2518490505491435|1|0|False|1|1
16052|3-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid|NC(CC(=O)O)c1ccc(N(CCCl)CCCl)cc1|19|305.2049999999999|2.4451|66.56|3|2|0.4615384615384615|8|1|1|19|2|0.7240259163355114|0.4427777672891842|2.8772839671065977|-0.3364975128730737|1|0|True|1|1
16057|3,4,5,6-tetrachlorobenzene-1,2-dicarbonitrile|N#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N|14|265.914|4.043559999999999|47.58|2|0|0.0|0|1|1|14|0|0.5249703621195863|0.2125311974749723|2.8436212203549456|-0.7405477310945857|1|0|False|1|1
16060|N-[1-[4-[2-(diethylamino)ethoxy]phenyl]ethylidene]hydroxylamine|CCN(CC)CCOc1ccc(C(C)=NO)cc1|18|250.342|2.6054000000000004|45.06|4|1|0.5|7|1|1|18|0|0.4594272646527461|0.4571434642748417|2.0307886567611444|-1.2008313273721056|1|0|False|1|1
16062|dimethyl-[2-[2-oxo-5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-4-ium-1-yl]ethyl]azanium;dichloride|C[NH+](C)CCN1C(=O)C[NH+]=C(c2ccccc2)c2cc(C(F)(F)F)ccc21|27|377.4100000000001|0.1145000000000031|38.72|1|2|0.3|4|3|2|27|0|0.7804884743728383|0.3873868669553751|3.8062570387610974|-0.7151018326783999|1|0|False|1|1
16063|1-[2-(dimethylamino)ethyl]-5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-4-ium-2-one|CN(C)CCN1C(=O)C[NH+]=C(c2ccccc2)c2cc(C(F)(F)F)ccc21|27|376.402|1.5316000000000014|37.52|2|1|0.3|4|3|2|27|0|0.8790259090843544|0.4687581341929599|3.077677961838022|-1.0184259436811407|1|0|False|1|1
16069|4-(4-hydroxyphenoxy)phenol|Oc1ccc(Oc2ccc(O)cc2)cc1|15|202.209|2.890100000000001|49.69|3|2|0.0|2|2|2|15|0|0.786720278171262|0.4689252427477439|1.484916944804899|0.1457626816113267|1|0|False|1|1
16074|(4-bromophenyl)urea|NC(=O)Nc1ccc(Br)cc1|11|215.05|1.9397|55.120000000000005|1|2|0.0|1|1|1|11|0|0.738312814635571|0.2157746991440635|1.5499280286049224|-1.681350280802318|1|0|False|1|1
16078|(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol|CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21|23|314.46900000000005|5.735800000000006|29.46|2|1|0.6190476190476191|4|3|1|23|4|0.5673159936374234|0.3020609866927928|3.4387958852779814|2.3055515111304827|0|0|False|1|1
16080|7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one|CCN(CC)CCN1C(=O)CNC(c2ccccc2F)c2cc(Cl)ccc21|27|389.9020000000001|3.8465000000000025|35.58|3|1|0.3809523809523809|6|3|2|27|2|0.8147344689390145|0.6061236440833973|2.9315861177776217|-1.3065500730155448|1|0|False|1|1
16081|2-N,4-N-diethyl-6-phenyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(-c2ccccc2)n1|18|243.314|2.402200000000001|62.73|5|2|0.3076923076923077|5|2|2|18|0|0.843951293577778|0.7182510290180075|2.06616483427594|-1.102486107485161|1|0|False|1|1
16082|4-chloro-N-methyl-6-phenyl-1,3,5-triazin-2-amine|CNc1nc(Cl)nc(-c2ccccc2)n1|15|220.66300000000004|2.2337|50.7|4|1|0.1|2|2|2|15|0|0.8434723651385861|0.5461913851285597|2.008982492685849|-1.1756998549775066|1|0|False|1|1
16084|2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine|c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1|27|354.4170000000001|5.102400000000003|74.76|6|3|0.0|6|4|4|27|0|0.4470815359995376|0.6896376198740147|1.5536994210021486|-0.6033734215211518|0|0|False|1|1
16087|4,6-diphenoxy-N-phenyl-1,3,5-triazin-2-amine|c1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1|27|356.38500000000005|5.199800000000003|69.16000000000001|6|1|0.0|6|4|4|27|0|0.5119804494523515|0.7498163559821455|1.9723211193883576|-0.9264782561717444|0|0|False|1|1
16088|6-chloro-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine|Clc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1|21|297.749|4.012200000000002|62.73|5|2|0.0|4|3|3|21|0|0.7615304415445184|0.8255341604377547|1.8335148363130624|-0.930471858312514|1|0|False|1|1
16092|2-(1,3-benzoxazol-2-ylsulfanyl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCSc1nc2ccccc2o1|17|251.375|1.8446|30.47|3|1|0.4615384615384615|6|2|2|17|0|0.794788653497395|0.4998406956546997|3.513031730977133|-1.2847337416614055|1|0|False|1|1
16093|2-(1,3-benzoxazol-2-ylsulfanyl)-N,N-diethylethanamine|CCN(CC)CCSc1nc2ccccc2o1|17|250.367|3.261700000000002|29.270000000000003|4|0|0.4615384615384615|6|2|2|17|0|0.7359035728138346|0.4892734644162664|2.2108603024057043|-1.9519932665984645|1|0|False|1|1
16101|4,4-diphenyl-1-pyrrolidin-1-ylbut-3-en-2-one|O=C(C=C(c1ccccc1)c1ccccc1)CN1CCCC1|22|291.3940000000001|3.7832000000000026|20.31|2|0|0.25|5|3|2|22|0|0.7813304284499301|0.3291380245623251|2.0450942447607208|-0.488087113072368|1|0|False|1|1
16103|6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine|CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1|22|292.38600000000014|3.069300000000002|30.87|4|1|0.2777777777777778|0|4|2|22|0|0.8093528922778096|0.4687122183676467|2.2193896293761064|-0.5291988021801001|1|0|False|1|1
16104|8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine|CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1|23|326.83100000000013|3.7227000000000015|30.87|4|1|0.2777777777777778|0|4|2|23|0|0.8001222420891722|0.4873550454881202|2.3303103814698147|-0.8417179913128783|1|0|False|1|1
16105|6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine|CN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1|22|309.4380000000001|3.4769000000000023|18.84|4|0|0.2777777777777778|0|4|2|22|0|0.7423447125524636|0.3591732587885343|2.2799335347015504|-0.8212616880814498|1|0|False|1|1
16106|6-(4-methylpiperazin-1-yl)-11H-benzo[c][1]benzazepine|CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1|22|291.3980000000001|2.916500000000001|18.84|3|0|0.3157894736842105|0|4|2|22|0|0.7430194240185352|0.3023226178918575|2.195902292098|-0.4730494718580363|1|0|False|1|1
16115|3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea|CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1|20|290.75|4.225800000000003|41.57000000000001|2|1|0.1333333333333333|3|2|2|20|0|0.919060885844044|0.4303922632506914|1.66271936682001|-1.3831386518146902|1|0|False|1|1
16116|1-(2-methylcyclohexyl)-3-phenylurea|CC1CCCCC1NC(=O)Nc1ccccc1|17|232.32700000000003|3.386800000000001|41.13|1|2|0.5|2|2|1|17|4|0.8059405879765426|0.2227925250668666|2.351883138610953|-1.3226603647480648|1|0|False|1|1
16117|4,5,7-trichloro-2,1,3-benzothiadiazole|Clc1cc(Cl)c2nsnc2c1Cl|12|239.514|3.6515|25.78|3|0|0.0|0|2|2|12|0|0.655909574117476|0.3069392511238885|2.8534940089602863|-1.5827566949710083|1|0|False|1|1
16128|2-(2,2-diphenylacetyl)oxyethyl-bis(2-hydroxyethyl)azanium;chloride|O=C(OCC[NH+](CCO)CCO)C(c1ccccc1)c1ccccc1|25|344.43100000000004|0.2312000000000018|71.2|4|3|0.35|10|2|2|25|0|0.5398556091921954|0.5239844022463663|3.203778159253565|-0.1571231010614319|1|0|False|1|1
16130|diethyl-[2-(2-methoxy-2,2-diphenylacetyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C(OC)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.044500000000001|39.97|3|1|0.3809523809523809|9|2|2|25|0|0.7091793188126136|0.5066679601414922|3.1955149414854187|-0.078516205902344|1|0|False|1|1
16132|4-amino-N-(4,6-diethyl-1,3,5-triazin-2-yl)benzenesulfonamide|CCc1nc(CC)nc(NS(=O)(=O)c2ccc(N)cc2)n1|21|307.379|1.3794|110.86|6|2|0.3076923076923077|5|2|2|21|0|0.8072428198621037|0.6848410647605748|2.34940011910591|-1.465128124486453|1|0|False|1|1
16133|1-bromo-4-isothiocyanatobenzene|S=C=Nc1ccc(Br)cc1|10|214.087|3.1834000000000007|12.36|2|0|0.0|1|1|1|10|0|0.5161403516134332|0.1532458546944234|2.494112223818372|-1.11794695432491|1|0|False|1|1
16149|6-hexylnaphthalen-2-ol|CCCCCCc1ccc2cc(O)ccc2c1|17|228.335|4.668200000000004|20.23|1|1|0.375|5|2|2|17|0|0.7373087498374619|0.3061876355245366|1.7332019036615929|0.6456814477622707|1|0|False|1|1
16150|2,2,2-trichloro-1-phenylethanol|OC(c1ccccc1)C(Cl)(Cl)Cl|12|225.502|3.090200000000001|20.23|1|1|0.25|1|1|1|12|2|0.7283976514678041|0.1714241008285349|2.639659536173351|-0.0867183793777583|1|0|False|1|1
16151|diethyl-[2-[[2-(octoxycarbonylamino)benzoyl]amino]ethyl]azanium;chloride|CCCCCCCCOC(=O)Nc1ccccc1C(=O)NCC[NH+](CC)CC|28|392.56400000000025|3.250100000000001|71.86999999999999|3|3|0.6363636363636364|14|1|1|28|0|0.4256880315550336|0.3375051282794751|2.9309349059090124|-0.7225487062351178|1|0|False|1|1
16170|2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C)N(Cc1ccc(Cl)cc1)CC2|23|331.8430000000001|4.476500000000004|21.700000000000003|3|0|0.3684210526315789|4|3|2|23|2|0.8243324619933288|0.4168767759264138|2.4268951515855|-0.4326223386550827|1|0|False|1|1
16172|2-[3-(4-chlorophenyl)propyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C)N(CCCc1ccc(Cl)cc1)CC2|25|359.89700000000005|4.909100000000005|21.700000000000003|3|0|0.4285714285714285|6|3|2|25|2|0.7310822932374462|0.4424796942999586|2.5255001359150686|-0.320218524675372|1|0|False|1|1
16176|disodium;4-amino-3-hydroxynaphthalene-2,7-disulfonate|Nc1c(O)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12|20|317.30000000000007|-0.0641999999999997|160.65|8|2|0.0|2|2|2|20|0|0.4418611038046089|0.3902668205780371|3.461556327935816|-0.40018999437925|1|0|False|1|1
16177|4-amino-3-hydroxynaphthalene-2,7-disulfonic acid|Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12|20|319.31600000000003|0.6210000000000002|154.98999999999998|6|4|0.0|2|2|2|20|0|0.3564650862319095|0.3656451637289771|2.61089123917842|-0.3803359493836499|1|0|False|1|1
16179|2-benzyl-1,3-benzoxazole|c1ccc(Cc2nc3ccccc3o2)cc1|16|209.248|3.4186000000000023|26.03|2|0|0.0714285714285714|2|3|3|16|0|0.6459665379890338|0.2996259000039631|1.66760232150218|-1.000165319501006|1|0|False|1|1
16180|2-(2,4-dichlorophenoxy)acetic acid;N-methylmethanamine|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
16182|N,N-diethylethanamine;2-(2,4,5-trichlorophenoxy)acetic acid|O=C(O)COc1cc(Cl)c(Cl)cc1Cl|14|255.484|3.1102000000000007|46.53|2|1|0.125|3|1|1|14|0|0.8442550207983773|0.3003569667628127|1.831146282157836|-1.0773433130017642|1|0|False|1|1
16184|2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine|CNCCc1c[nH]c2ccc(OC)cc12|15|204.273|1.9384|37.05|2|2|0.3333333333333333|4|2|2|15|0|0.798220300435524|0.4001673087653809|1.974966034725206|-0.0302611869950999|1|0|False|1|1
16195|2-(3-hydroxy-2,4,6-triiodophenoxy)acetic acid|O=C(O)COc1c(I)cc(I)c(O)c1I|15|545.836|2.669400000000001|66.76|3|2|0.125|3|1|1|15|0|0.5735646103157366|0.4705508314135669|2.8859343022358708|-0.1034922496430666|0|0|False|1|1
16196|2,4,6-triiodobenzoic acid|O=C(O)c1c(I)cc(I)cc1I|12|499.811|3.1986000000000008|37.3|1|1|0.0|1|1|1|12|0|0.6028244741576624|0.243019913148414|2.869777789695678|-0.3589694972718582|1|0|False|1|1
16197|2-(4-chlorophenyl)-3-methylbutanoic acid|CC(C)C(C(=O)O)c1ccc(Cl)cc1|14|212.676|3.164200000000001|37.3|1|1|0.3636363636363636|3|1|1|14|2|0.8358755835934724|0.2265646796225811|2.287935007962848|-0.4234288337682785|1|0|False|1|1
16200|[2-(2,6-dimethylphenoxy)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Oc1c(C)cccc1C|17|236.335|1.1335399999999998|30.74|2|1|0.5|5|1|1|17|0|0.6135907171520529|0.2785383429047759|3.395189658763633|-0.2801237940142235|1|0|False|1|1
16202|[2-(2,6-dimethylphenoxy)-2-oxoethyl]-dipropylazanium;chloride|CCC[NH+](CCC)CC(=O)Oc1c(C)cccc1C|19|264.389|1.913739999999999|30.74|2|1|0.5625|7|1|1|19|0|0.6022800944954291|0.2932346990165995|3.538518766009725|-0.2228601362592526|1|0|False|1|1
16204|dibutyl-[2-(2,6-dimethylphenoxy)-2-oxoethyl]azanium;chloride|CCCC[NH+](CCCC)CC(=O)Oc1c(C)cccc1C|21|292.443|2.6939400000000004|30.74|2|1|0.6111111111111112|9|1|1|21|0|0.5602186320146495|0.2624651263162582|3.395324257036944|-0.1744059146981809|1|0|False|1|1
16206|[1-(2,6-dimethylphenoxy)-1-oxopropan-2-yl]-diethylazanium;chloride|CC[NH+](CC)C(C)C(=O)Oc1c(C)cccc1C|18|250.362|1.5220399999999998|30.74|2|1|0.5333333333333333|5|1|1|18|2|0.6343267341713507|0.2849979815863468|3.773395419988196|-0.25412003755935|1|0|False|1|1
16208|[1-(2-chloro-6-methylphenoxy)-1-oxopropan-2-yl]-diethylazanium;chloride|CC[NH+](CC)C(C)C(=O)Oc1c(C)cccc1Cl|18|270.78|1.86702|30.74|2|1|0.5|5|1|1|18|2|0.6541160168061404|0.2930410966448446|3.840635804603581|-0.6318842624432945|1|0|False|1|1
16210|diethyl-[2-oxo-2-(2,4,6-trimethylphenoxy)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Oc1c(C)cc(C)cc1C|18|250.362|1.4419599999999997|30.74|2|1|0.5333333333333333|5|1|1|18|0|0.633077323971895|0.2845539609614149|3.408882733684222|-0.1951749366040388|1|0|False|1|1
16212|2-hydroxy-N-(2-hydroxy-2-phenylethyl)-6-methyl-3-propan-2-ylbenzamide|Cc1ccc(C(C)C)c(O)c1C(=O)NCC(O)c1ccccc1|23|313.397|3.287420000000002|69.56|3|3|0.3157894736842105|5|2|2|23|2|0.7931153939180231|0.5944250916049243|2.5643417449920936|-0.2488539935896695|1|0|False|1|1
16229|8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione|CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C|28|385.4680000000002|0.3387000000000002|85.28999999999999|8|1|0.45|8|3|3|28|0|0.604396847428251|0.6186916136267784|2.4597844677395866|-1.470513409075897|1|0|False|1|1
16230|3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride|NC(N)=NC(=O)c1nc(Cl)c(N)nc1N|15|229.631|-1.2919999999999998|159.29|5|4|0.0|1|1|1|15|0|0.344091549854977|0.22205313284102|2.875933118803916|-0.5002349308472066|0|0|False|1|1
16231|3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide|NC(N)=NC(=O)c1nc(Cl)c(N)nc1N|15|229.631|-1.2919999999999998|159.29|5|4|0.0|1|1|1|15|0|0.344091549854977|0.22205313284102|2.875933118803916|-0.5002349308472066|0|0|False|1|1
16243|N,N'-bis(4-chlorophenyl)methanimidamide|Clc1ccc(N=CNc2ccc(Cl)cc2)cc1|17|265.14300000000003|4.7653000000000025|24.39|1|1|0.0|3|2|2|17|0|0.6272205683758106|0.3067968828616462|2.067445231762063|-1.1692267509200056|1|0|False|1|1
16244|morpholin-4-yl(phenyl)methanethione|S=C(c1ccccc1)N1CCOCC1|14|207.2979999999999|1.6943|12.47|2|0|0.3636363636363636|1|2|1|14|0|0.6502856108902697|0.14995292978768|1.887430304266246|-1.6018492621737213|1|0|False|1|1
16245|(2-hydroxyphenyl)-morpholin-4-ylmethanethione|Oc1ccccc1C(=S)N1CCOCC1|15|223.297|1.3999|32.7|3|1|0.3636363636363636|1|2|1|15|0|0.7294872044830238|0.2743413493165247|2.1458951939380846|-1.159695800937273|1|0|False|1|1
16246|(2-hydroxyphenyl)-piperidin-1-ylmethanethione|Oc1ccccc1C(=S)N1CCCCC1|15|221.325|2.5536000000000003|23.47|2|1|0.4166666666666667|1|2|1|15|0|0.7372172535656486|0.2105673651288933|2.0227578057448827|-0.7871996035976133|1|0|False|1|1
16250|1-iodonaphthalen-2-ol|Oc1ccc2ccccc2c1I|12|270.069|3.1500000000000004|20.23|1|1|0.0|0|2|2|12|0|0.7289379009315325|0.2439232862123093|2.011285905299241|-0.0102227725734499|1|0|False|1|1
16260|3,5-diphenyl-1H-1,2,4-triazole|c1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1|17|221.26300000000003|3.138700000000001|41.57|2|1|0.0|2|3|3|17|0|0.7218713416068268|0.4050764836314766|1.696470201750058|-1.4468201874582411|1|0|False|1|1
16261|6-methyl-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine|Cc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1|21|277.331|3.667220000000001|62.73|5|2|0.0625|4|3|3|21|0|0.7615426299679072|0.8070817320484054|1.819081337553758|-1.0081176759871855|1|0|False|1|1
16262|N-methyl-4,6-diphenyl-1,3,5-triazin-2-amine|CNc1nc(-c2ccccc2)nc(-c2ccccc2)n1|20|262.316|3.247300000000002|50.7|4|1|0.0625|3|3|3|20|0|0.786860575523371|0.6848734597504923|1.827731701519209|-0.761256254940745|1|0|False|1|1
16279|N-[4-[bis(2-iodoethyl)amino]phenyl]acetamide|CC(=O)Nc1ccc(N(CCI)CCI)cc1|17|458.081|3.321400000000001|32.34|2|1|0.4166666666666667|6|1|1|17|0|0.5246344873127997|0.3537063945323142|2.5474750924788534|-1.2561099635189887|1|0|True|1|1
16280|4-[bis(2-iodoethyl)amino]benzoic acid|O=C(O)c1ccc(N(CCI)CCI)cc1|16|445.03800000000007|3.0612000000000013|40.54|2|1|0.3636363636363636|6|1|1|16|0|0.5411786998038326|0.372290097296994|2.586194978844836|-0.6007405075141249|1|0|False|1|1
16282|N-[4-[bis(2-bromoethyl)amino]phenyl]acetamide|CC(=O)Nc1ccc(N(CCBr)CCBr)cc1|17|364.081|3.241200000000002|32.34|2|1|0.4166666666666667|6|1|1|17|0|0.7866196293242211|0.3335597454379393|2.345786712773453|-1.222858282683241|1|0|True|1|1
16283|4-[bis(2-bromoethyl)amino]benzoic acid|O=C(O)c1ccc(N(CCBr)CCBr)cc1|16|351.03799999999995|2.9810000000000016|40.54|2|1|0.3636363636363636|6|1|1|16|0|0.801625607435562|0.3484017098257808|2.370755118704976|-0.5654105966261437|1|0|False|1|1
16284|N,N-bis(2-bromoethyl)aniline|BrCCN(CCBr)c1ccccc1|13|307.029|3.2828000000000017|3.24|1|0|0.4|5|1|1|13|0|0.7546911978919886|0.2607131107195518|2.3487071096761856|-0.8366097485442613|1|0|False|1|1
16285|4-[2-chloroethyl(ethyl)amino]benzoic acid|CCN(CCCl)c1ccc(C(=O)O)cc1|15|227.69100000000003|2.4499000000000004|40.540000000000006|2|1|0.3636363636363636|5|1|1|15|0|0.7859852861705651|0.302437159747465|1.9332171713367483|-0.9184552763333133|1|0|False|1|1
16288|2-(N-benzylanilino)ethyl-dimethylazanium;chloride|C[NH+](C)CCN(Cc1ccccc1)c1ccccc1|19|255.38500000000005|1.8377000000000008|7.680000000000001|1|1|0.2941176470588235|6|2|2|19|0|0.827395554923488|0.2420346324724318|2.698827964503538|-0.7819267755434685|1|0|False|1|1
16291|(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)azanium;chloride|CCOC(=O)C1(c2ccccc2)CCN([NH3+])CC1|18|249.33399999999995|0.7402|57.18|3|1|0.5|3|2|1|18|0|0.8038709671899446|0.3704730284853828|2.869134883005488|-0.4703603440093945|1|0|False|1|1
16305|1-bromo-4-(4-bromophenoxy)benzene|Brc1ccc(Oc2ccc(Br)cc2)cc1|15|328.003|5.0039000000000025|9.23|1|0|0.0|2|2|2|15|0|0.7534831246414336|0.2034230944299938|1.4281219537494447|-0.4661809667800067|0|0|False|1|1
16307|1-chloro-3-(3-chlorophenyl)benzene|Clc1cccc(-c2cccc(Cl)c2)c1|14|223.102|4.660400000000003|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.3911890472305988|-0.797895167264364|1|0|False|1|1
16308|1-chloro-4-(4-chlorophenyl)benzene|Clc1ccc(-c2ccc(Cl)cc2)cc1|14|223.102|4.660400000000002|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.0529260848189068|-0.6123401910465784|1|0|False|1|1
16313|2,4-dichloronaphthalen-1-ol|Oc1c(Cl)cc(Cl)c2ccccc12|13|213.063|3.8522000000000007|20.23|1|1|0.0|0|2|2|13|0|0.7039916110388|0.2301203372811546|1.8357243653934423|-0.3259065137809999|1|0|False|1|1
16317|chrysene-5,6-dione|O=C1C(=O)c2c(ccc3ccccc23)-c2ccccc21|20|258.276|3.8858000000000015|34.14|2|0|0.0|0|4|3|20|0|0.5732174018877257|0.3010190229517979|1.8661012065320224|0.389760700030885|1|0|True|1|1
16325|4-phenyldiazenylbenzene-1,3-diol|Oc1ccc(N=Nc2ccccc2)c(O)c1|16|214.22400000000005|3.513200000000001|65.18|4|2|0.0|2|2|2|16|0|0.7509651704746394|0.5844117318217131|2.265995966987127|-0.2635637643928187|1|0|True|1|1
16326|2-amino-5-(4-aminophenyl)benzenesulfonic acid|Nc1ccc(-c2ccc(N)c(S(=O)(=O)O)c2)cc1|18|264.306|1.7647000000000002|106.41|4|3|0.0|2|2|2|18|0|0.5657428045718953|0.5324658999862276|1.9959504338412104|-0.4344325928870389|1|0|False|1|1
16327|[dichloro(phenyl)methyl]benzene|ClC(Cl)(c1ccccc1)c1ccccc1|15|237.129|4.365300000000002|0.0|0|0|0.0769230769230769|2|2|2|15|0|0.6802590504971622|0.264706817120254|1.8057033490982803|-0.1913754423040067|1|0|False|1|1
16328|4-bromo-N,N-diethylaniline|CCN(CC)c1ccc(Br)cc1|12|228.133|3.295300000000002|3.24|1|0|0.4|3|1|1|12|0|0.7667155466306058|0.2219458292055635|1.7297401628064382|-1.4573308594956582|1|0|False|1|1
16329|1-bromo-2-phenylbenzene|Brc1ccccc1-c1ccccc1|13|233.108|4.116100000000002|0.0|0|0|0.0|1|2|2|13|0|0.6945848540367182|0.2453792715609876|1.3494174828023482|-0.4643529490563154|1|0|False|1|1
16333|3-[(1,5-dihydroxynaphthalen-2-yl)diazenyl]-4-hydroxybenzenesulfonic acid|O=S(=O)(O)c1ccc(O)c(N=Nc2ccc3c(O)cccc3c2O)c1|25|360.347|3.618700000000001|139.78|7|4|0.0|3|3|3|25|0|0.41529351602843|0.4379065631232571|2.697686018785338|-0.224030186262152|1|0|True|1|1
16334|2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl-diethylazanium;chloride|CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CC[NH+](CC)CC)cc1|29|397.4990000000002|2.8587000000000007|74.63|5|1|0.4090909090909091|10|3|3|29|0|0.4216694947746754|0.7147023659833555|3.086450099757624|-1.4579379010367863|1|0|False|1|1
16335|2-(cyclohexylamino)-1-phenylpropan-1-ol|CC(NC1CCCCC1)C(O)c1ccccc1|17|233.35500000000005|3.030800000000002|32.26|2|2|0.6|4|2|1|17|4|0.8375220332158165|0.2855783935859478|2.646546246931204|-0.0957571121154647|1|0|False|1|1
16337|(2-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylazaniumyl]ethyl]azanium;dichloride|Clc1ccccc1C[NH2+]CC[NH2+]Cc1ccccc1Cl|20|311.256|1.8204|33.22|0|2|0.25|7|2|2|20|0|0.731585199665464|0.3369251360680243|3.677003859051914|-0.552100795884525|1|0|False|1|1
16338|N,N'-bis[(2-chlorophenyl)methyl]ethane-1,2-diamine|Clc1ccccc1CNCCNCc1ccccc1Cl|20|309.24|3.8728000000000016|24.06|2|2|0.25|7|2|2|20|0|0.7587033929755949|0.422887586771049|1.7886606229776447|-0.8862744804566848|1|0|False|1|1
16339|(2-chlorophenyl)methyl-[6-[(2-chlorophenyl)methylazaniumyl]hexyl]azanium;dichloride|Clc1ccccc1C[NH2+]CCCCCC[NH2+]Cc1ccccc1Cl|24|367.3639999999999|3.3808000000000007|33.22|0|2|0.4|11|2|2|24|0|0.5712195260259317|0.2690859512650165|3.670635001792216|-0.4076567436899375|1|0|False|1|1
16340|N,N'-bis[(2-chlorophenyl)methyl]hexane-1,6-diamine|Clc1ccccc1CNCCCCCCNCc1ccccc1Cl|24|365.348|5.433200000000005|24.06|2|2|0.4|11|2|2|24|0|0.5187937894888297|0.3324242716309981|1.8881602765174923|-0.7026527955007541|0|0|False|1|1
16341|(2-chlorophenyl)methyl-[7-[(2-chlorophenyl)methylazaniumyl]heptyl]azanium;dichloride|Clc1ccccc1C[NH2+]CCCCCCC[NH2+]Cc1ccccc1Cl|25|381.391|3.770900000000001|33.22|0|2|0.4285714285714285|12|2|2|25|0|0.5250727924939801|0.2714579678778302|3.5976161988744213|-0.39135047394234|1|0|False|1|1
16342|N,N'-bis[(2-chlorophenyl)methyl]heptane-1,7-diamine|Clc1ccccc1CNCCCCCCCNCc1ccccc1Cl|25|379.375|5.823300000000005|24.06|2|2|0.4285714285714285|12|2|2|25|0|0.4539979422767074|0.3344344523997259|1.8883938595698897|-0.6745466836807239|0|0|False|1|1
16343|disodium;(2-chlorophenyl)methyl-[9-[(2-chlorophenyl)methylazaniumyl]nonyl]azanium|Clc1ccccc1C[NH2+]CCCCCCCCC[NH2+]Cc1ccccc1Cl|27|409.4450000000001|4.551100000000003|33.22|0|2|0.4782608695652174|14|2|2|27|0|0.4294387715041865|0.2771894724869455|3.4725453013203103|-0.3623615499466111|1|0|False|1|1
16344|N,N'-bis[(2-chlorophenyl)methyl]nonane-1,9-diamine|Clc1ccccc1CNCCCCCCCCCNCc1ccccc1Cl|27|407.429|6.603500000000006|24.06|2|2|0.4782608695652174|14|2|2|27|0|0.3447178016556471|0.3392686582472971|1.8931373168996688|-0.6245802626673369|0|0|False|1|1
16345|(2-chlorophenyl)methyl-[1-[(2-chlorophenyl)methylazaniumyl]dec-1-enyl]azanium;dichloride|CCCCCCCCC=C([NH2+]Cc1ccccc1Cl)[NH2+]Cc1ccccc1Cl|28|421.4560000000001|5.412400000000004|33.22|0|2|0.4166666666666667|13|2|2|28|0|0.4055800639162648|0.2790264708097772|3.354368228423347|-0.0013086705899392|0|0|False|1|1
16346|1-N,1-N'-bis[(2-chlorophenyl)methyl]dec-1-ene-1,1-diamine|CCCCCCCCC=C(NCc1ccccc1Cl)NCc1ccccc1Cl|28|419.44000000000005|7.4648000000000065|24.06|2|2|0.4166666666666667|13|2|2|28|0|0.3292568842046345|0.3374733560073416|2.339508399363517|-0.2444046635451535|0|0|False|1|1
16347|2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione|CCCCCC1C(=O)N2C=C(c3ccccc3)c3ccccc3N2C1=O|26|346.4300000000001|4.376100000000003|40.620000000000005|2|0|0.2727272727272727|5|4|2|26|2|0.5954856123744853|0.410583762198811|3.0978420988445574|0.3402657899201385|1|0|True|1|1
16351|8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine|CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1|23|343.8830000000001|4.1303000000000045|18.84|4|0|0.2777777777777778|0|4|2|23|0|0.7163896237621907|0.3724780466968719|2.402455042778655|-1.1720104422573|1|0|False|1|1
16352|6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine|CN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1|22|293.3700000000001|3.118000000000002|28.07|4|0|0.2777777777777778|0|4|2|22|0|0.7468405657069901|0.3848198031106061|2.210042410441196|-0.5140149567075408|1|0|False|1|1
16353|N-methyl-4-[(3-methylphenyl)diazenyl]aniline|CNc1ccc(N=Nc2cccc(C)c2)cc1|17|225.29500000000004|4.4521200000000025|36.75|3|1|0.1428571428571428|3|2|2|17|0|0.7694824380627776|0.4766791542592681|2.152310851856255|-1.0346706196815825|1|0|True|1|1
16354|N-ethyl-N-methyl-4-phenyldiazenylaniline|CCN(C)c1ccc(N=Nc2ccccc2)cc1|18|239.322|4.558100000000003|27.96|3|0|0.2|4|2|2|18|0|0.7187303111475565|0.4000961417459887|2.1689219348676545|-1.2579248809978831|1|0|True|1|1
16355|N-ethyl-4-phenyldiazenylaniline|CCNc1ccc(N=Nc2ccccc2)cc1|17|225.295|4.533800000000003|36.75|3|1|0.1428571428571428|4|2|2|17|0|0.7621350766568352|0.5025395957416344|2.012964120302094|-0.8722411961182293|1|0|True|1|1
16357|5-bromo-1-methylindole-2,3-dione|CN1C(=O)C(=O)c2cc(Br)ccc21|13|240.056|1.6082|37.38|2|0|0.1111111111111111|0|2|1|13|0|0.6457544892379758|0.1899854380518883|2.076816013745089|-0.3824102859560154|1|0|False|1|1
16361|1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one;chloride|O=C(CCC[NH+]1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1|29|410.43100000000015|3.3739000000000026|41.74|2|2|0.4090909090909091|6|3|2|29|0|0.5665003284746722|0.528459551146121|3.330376032632337|-0.6052920107697344|1|0|False|1|1
16362|3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one|O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1|34|461.5560000000001|5.8570000000000055|41.03|3|1|0.3214285714285714|7|5|4|34|0|0.3747127472299499|0.6338077726576491|2.366820253262178|-1.034170516836329|0|1|False|1|1
16363|3-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one|O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1|28|381.4510000000002|3.7687000000000026|58.1|4|1|0.3636363636363636|6|4|3|28|0|0.6615100784619949|0.8679354933554317|2.1602400232951418|-1.4022171755849715|1|0|False|1|1
16364|2-benzo[b][1]benzazepin-11-ylethanamine|NCCN1c2ccccc2C=Cc2ccccc21|18|236.318|3.2672000000000017|29.26|2|1|0.125|2|3|2|18|0|0.8667543558777521|0.3431510718429512|2.222488865759696|-0.1968773648994888|1|0|False|1|1
16373|2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl-diethylazanium;chloride|CCOC(C(=O)OCC[NH+](CC)CC)(c1ccccc1)c1ccccc1|26|356.48600000000005|2.4346000000000005|39.97|3|1|0.4090909090909091|10|2|2|26|0|0.6648862710060631|0.4608312731652046|3.210217015451187|-0.1159898124226|1|0|False|1|1
16379|2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline|CCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|20|293.201|3.343700000000002|98.31|5|1|0.4|5|1|1|20|0|0.6626780284709426|0.5306141476907192|2.417175558705047|-1.3348138991370402|1|0|False|1|1
16392|[2-(2,6-dimethylphenoxy)-2-oxo-1-phenylethyl]-diethylazanium;chloride|CC[NH+](CC)C(C(=O)Oc1c(C)cccc1C)c1ccccc1|23|312.433|2.8748400000000007|30.74|2|1|0.35|6|2|2|23|2|0.6566448844504519|0.442167530575197|3.4747906804316546|-0.2696616092149914|1|0|False|1|1
16394|[2-(2,6-diethylphenoxy)-2-oxoethyl]-diethylazanium;chloride|CCc1cccc(CC)c1OC(=O)C[NH+](CC)CC|19|264.38899999999995|1.6415|30.74|2|1|0.5625|7|1|1|19|0|0.5993850426722704|0.2918539202251011|3.445810777844043|-0.0686773401346947|1|0|False|1|1
16396|[2-(2,6-dimethoxyphenoxy)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Oc1c(OC)cccc1OC|19|268.333|0.5339000000000003|49.2|4|1|0.5|7|1|1|19|0|0.5788873251440266|0.4590588383393856|3.1878223163055823|0.0337260310612894|1|0|False|1|1
16403|1-[2-[2-(dimethylamino)ethoxy]phenyl]ethanone|CC(=O)c1ccccc1OCCN(C)C|15|207.273|1.8296|29.54|3|0|0.4166666666666667|5|1|1|15|0|0.6897952951563556|0.2789293281752689|1.7142486910365626|-0.9476410012439466|1|0|False|1|1
16405|2-hydroxyethyl-dimethyl-(1-phenothiazin-10-ylpropan-2-yl)azanium;chloride|CC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)CCO|23|329.4890000000001|3.7465000000000033|23.47|3|1|0.3684210526315789|5|3|2|23|2|0.8453288641336107|0.5164795943600446|3.18145941194053|-0.3573558911182782|1|0|True|1|1
16406|2-hydroxyethyl-dimethyl-(1-phenothiazin-10-ylpropan-2-yl)azanium|CC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)CCO|23|329.4890000000001|3.7465000000000033|23.47|3|1|0.3684210526315789|5|3|2|23|2|0.8453288641336107|0.5164795943600446|3.18145941194053|-0.3573558911182782|1|0|True|1|1
16408|1-chloro-2-(4-nitrophenoxy)benzene|O=[N+]([O-])c1ccc(Oc2ccccc2Cl)cc1|17|249.653|4.0405000000000015|52.370000000000005|3|0|0.0|3|2|2|17|0|0.6092564050169627|0.4483615376332726|1.5889502356867098|-1.3760795162662174|1|0|False|1|1
16409|sodium;4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate|O=S(=O)([O-])c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1|24|343.34000000000003|3.5705000000000027|122.38|7|2|0.0|3|3|3|24|0|0.5557369071706518|0.6412045079784708|2.876338429707584|-0.5645554994768792|1|0|True|1|1
16410|4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1|24|344.34800000000007|3.913100000000002|119.55|6|3|0.0|3|3|3|24|0|0.4912888666409378|0.6593334469429853|2.5325570290187205|-0.5345557084559208|1|0|True|1|1
16411|N-propan-2-ylidene-3-prop-1-en-2-ylbenzamide|C=C(C)c1cccc(C(=O)N=C(C)C)c1|15|201.26899999999995|3.340700000000002|29.43|1|0|0.2307692307692307|2|1|1|15|0|0.6746077065937961|0.1642940393534212|2.542391964957762|-0.4872520569621866|1|0|False|1|1
16412|N,N-bis(oxiran-2-ylmethyl)aniline|c1ccc(N(CC2CO2)CC2CO2)cc1|15|205.257|1.2906|28.3|3|0|0.5|5|3|1|15|4|0.6780322213810618|0.2727807656581869|3.047302798862985|-0.5685521520006067|1|0|False|1|1
16414|8-chloro-10-[3-(dimethylamino)propyl]phenothiazin-3-ol|CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21|22|334.872|4.600000000000004|26.71|4|1|0.2941176470588235|4|3|2|22|0|0.8835829998969497|0.6065251285300944|2.341717649990727|-1.1416289227401322|1|0|False|1|1
16420|4-(4-nitrophenyl)-1,3-thiazol-2-amine|Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1|15|221.241|2.3005000000000004|82.05|5|1|0.0|2|2|2|15|0|0.6226657980606738|0.601700892251424|1.9824803715511687|-1.90321163869978|1|0|False|1|1
16426|N-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetamide|CC(=O)Nc1ccc(OC(C)(C)C)cc1|15|207.273|2.822300000000001|38.33|2|1|0.4166666666666667|2|1|1|15|0|0.8093966468421295|0.251275141154428|1.6438146572654553|-1.108824523696313|1|0|False|1|1
16427|diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium;bromide|CC[N+](C)(CC)CC#CC(O)(c1ccccc1)c1ccccn1|23|309.43300000000005|2.807300000000001|33.120000000000005|2|1|0.35|5|2|2|23|2|0.6804046240813068|0.4448384656518867|3.491231956319228|-0.3475084906761435|1|0|False|1|1
16428|diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium|CC[N+](C)(CC)CC#CC(O)(c1ccccc1)c1ccccn1|23|309.43300000000005|2.807300000000001|33.120000000000005|2|1|0.35|5|2|2|23|2|0.6804046240813068|0.4448384656518867|3.491231956319228|-0.3475084906761435|1|0|False|1|1
16429|(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium;bromide|C[N+](C)(C)CC#CC(O)(c1ccccc1)c1ccccn1|21|281.379|2.0271|33.120000000000005|2|1|0.2777777777777778|3|2|2|21|2|0.6896051675371166|0.3958251199985096|3.380834044676169|-0.3180849551188999|1|0|False|1|1
16430|(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium|C[N+](C)(C)CC#CC(O)(c1ccccc1)c1ccccn1|21|281.379|2.0271|33.120000000000005|2|1|0.2777777777777778|3|2|2|21|2|0.6896051675371166|0.3958251199985096|3.380834044676169|-0.3180849551188999|1|0|False|1|1
16431|9-(3-piperidin-1-ium-1-ylprop-1-ynyl)fluoren-9-ol;chloride|OC1(C#CC[NH+]2CCCCC2)c2ccccc2-c2ccccc21|23|304.413|1.9751|24.67|1|2|0.3333333333333333|1|4|2|23|0|0.7737892317645226|0.2757065597160368|3.685335021842612|0.2594203564590347|1|0|False|1|1
16432|9-(3-piperidin-1-ylprop-1-ynyl)fluoren-9-ol|OC1(C#CCN2CCCCC2)c2ccccc2-c2ccccc21|23|303.40500000000003|3.3922000000000025|23.47|2|1|0.3333333333333333|1|4|2|23|0|0.8163588206607437|0.3269136959573104|2.507927329534919|-0.2250952550260956|1|0|False|1|1
16433|9-(3-pyrrolidin-1-ium-1-ylprop-1-ynyl)fluoren-9-ol;chloride|OC1(C#CC[NH+]2CCCC2)c2ccccc2-c2ccccc21|22|290.386|1.5849999999999995|24.67|1|2|0.3|1|4|2|22|0|0.7660281284746502|0.2697774258344417|3.747864422275514|0.2870271672525818|1|0|False|1|1
16434|9-(3-pyrrolidin-1-ylprop-1-ynyl)fluoren-9-ol|OC1(C#CCN2CCCC2)c2ccccc2-c2ccccc21|22|289.37800000000004|3.0021000000000013|23.47|2|1|0.3|1|4|2|22|0|0.8158544857884218|0.321248392032246|2.5161148364766976|-0.2195118811182363|1|0|False|1|1
16435|diethyl-[3-(9-hydroxyfluoren-9-yl)prop-2-ynyl]azanium;chloride|CC[NH+](CC)CC#CC1(O)c2ccccc2-c2ccccc21|22|292.40200000000004|1.8310000000000008|24.67|1|2|0.3|3|3|2|22|0|0.8290335453525243|0.314928718020249|3.5238684121318125|0.2544439582176409|1|0|False|1|1
16436|9-[3-(diethylamino)prop-1-ynyl]fluoren-9-ol|CCN(CC)CC#CC1(O)c2ccccc2-c2ccccc21|22|291.39400000000006|3.2481000000000018|23.47|2|1|0.3|3|3|2|22|0|0.8775788498245181|0.3739937730500476|2.6280815989449984|-0.1662742143059045|1|0|False|1|1
16437|3-(9-hydroxyfluoren-9-yl)prop-2-ynyl-trimethylazanium;bromide|C[N+](C)(C)CC#CC1(O)c2ccccc2-c2ccccc21|21|278.375|2.6125000000000007|20.23|1|1|0.2631578947368421|1|3|2|21|0|0.627831052844221|0.255541941225944|2.9186947286459883|0.4061016050427191|1|0|False|1|1
16438|3-(9-hydroxyfluoren-9-yl)prop-2-ynyl-trimethylazanium|C[N+](C)(C)CC#CC1(O)c2ccccc2-c2ccccc21|21|278.375|2.6125000000000007|20.23|1|1|0.2631578947368421|1|3|2|21|0|0.627831052844221|0.255541941225944|2.9186947286459883|0.4061016050427191|1|0|False|1|1
16439|(4-cyclohexyl-4-hydroxy-4-phenylbut-2-ynyl)-diethyl-methylazanium;bromide|CC[N+](C)(CC)CC#CC(O)(c1ccccc1)C1CCCCC1|23|314.4930000000002|3.944300000000003|20.23|1|1|0.6190476190476191|5|2|1|23|2|0.6444580085274267|0.2375339199832522|3.4713169267334294|0.0504576571263999|1|0|False|1|1
16440|(4-cyclohexyl-4-hydroxy-4-phenylbut-2-ynyl)-diethyl-methylazanium|CC[N+](C)(CC)CC#CC(O)(c1ccccc1)C1CCCCC1|23|314.4930000000002|3.944300000000003|20.23|1|1|0.6190476190476191|5|2|1|23|2|0.6444580085274267|0.2375339199832522|3.4713169267334294|0.0504576571263999|1|0|False|1|1
16442|2,4-dichloro-6-(trichloromethyl)-1,3,5-triazine|Clc1nc(Cl)nc(C(Cl)(Cl)Cl)n1|12|267.33|3.0051|38.67|3|0|0.25|0|1|1|12|0|0.6782094573049509|0.2459806054668194|3.0548204695964225|-0.5957703602699084|1|0|False|1|1
16447|N-(2-phenylphenyl)acetamide|CC(=O)Nc1ccccc1-c1ccccc1|16|211.264|3.312000000000001|29.1|1|1|0.0714285714285714|2|2|2|16|0|0.8107896420472547|0.2786732714642989|1.3622966358834496|-0.9721136439871124|1|0|False|1|1
16448|N-(3-phenylphenyl)acetamide|CC(=O)Nc1cccc(-c2ccccc2)c1|16|211.264|3.312000000000001|29.1|1|1|0.0714285714285714|2|2|2|16|0|0.8107896420472548|0.2786732714642989|1.3246952980908056|-1.1776036624198|1|0|False|1|1
16449|1-bromo-3-phenylbenzene|Brc1cccc(-c2ccccc2)c1|13|233.108|4.116100000000002|0.0|0|0|0.0|1|2|2|13|0|0.6945848540367182|0.2453792715609876|1.2805984544622682|-0.7632585017618538|1|0|False|1|1
16452|2-bromo-1-phenylpropan-1-one|CC(Br)C(=O)c1ccccc1|11|213.074|2.6527000000000003|17.07|1|0|0.2222222222222222|2|1|1|11|2|0.5447436453303219|0.146514567108897|2.1669634072165884|-0.0318706890895727|1|0|False|1|1
16460|4-amino-3,5-diiodobenzoic acid|Nc1c(I)cc(C(=O)O)cc1I|12|388.93|2.1762|63.32000000000001|2|2|0.0|1|1|1|12|0|0.5721863451632633|0.3174201674130301|2.592845779770121|-0.1585282729128083|1|0|False|1|1
16461|4-amino-3-iodobenzoic acid|Nc1ccc(C(=O)O)cc1I|11|263.034|1.5716|63.32000000000001|2|2|0.0|1|1|1|11|0|0.5967481255665806|0.2778171303331914|2.103027922504125|-0.3836672580366|1|0|False|1|1
16462|2-(2,4,5-trichlorophenoxy)ethanol|OCCOc1cc(Cl)c(Cl)cc1Cl|13|241.501|3.017900000000001|29.46|2|1|0.25|3|1|1|13|0|0.8244669791656941|0.2634873071861925|1.895914035723111|-0.6978584582281384|1|0|False|1|1
16467|1-benzyl-3-(diaminomethylidene)-1-methylguanidine|CN(Cc1ccccc1)C(=N)N=C(N)N|15|205.265|0.32657|91.49|1|3|0.2|2|1|1|15|0|0.4795433340304777|0.2070300938654002|2.370948128184778|-0.8108597401870933|1|0|False|1|1
16473|6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonamide|NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O|21|328.8210000000002|2.275900000000001|80.47|3|1|0.5|2|3|1|21|0|0.9039124470631354|0.3968125378427908|2.4235892437743445|-0.916972912065238|1|0|False|1|1
16474|5-nitro-2-[(5-nitropyridin-2-yl)disulfanyl]pyridine|O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cn2)nc1|20|310.31600000000003|3.0924000000000014|112.06|8|0|0.0|5|2|2|20|0|0.4701039659102362|0.451753524497553|2.7936657953914388|-0.95380355205735|1|0|False|1|1
16475|2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid|Nc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O|20|272.25999999999993|1.9144|126.64|4|4|0.0|3|2|2|20|0|0.6319908181838214|0.4308203652068361|2.0128696415452847|-0.074908071533175|0|0|False|1|1
16476|pentadecylbenzene|CCCCCCCCCCCCCCCc1ccccc1|21|288.51899999999995|7.320300000000008|0.0|0|0|0.7142857142857143|14|1|1|21|0|0.3144958165739979|0.1694602746017483|1.5590752437491116|0.0671808031118428|0|0|False|1|1
16481|1-bromo-3-isothiocyanatobenzene|S=C=Nc1cccc(Br)c1|10|214.087|3.1834000000000007|12.36|2|0|0.0|1|1|1|10|0|0.5161403516134332|0.1532458546944234|2.633374861181009|-1.27139404112681|1|0|False|1|1
16482|N-[3-(aziridine-1-carbonylamino)-4-methylphenyl]aziridine-1-carboxamide|Cc1ccc(NC(=O)N2CC2)cc1NC(=O)N1CC1|19|260.297|1.69002|64.22|2|2|0.3846153846153846|2|3|1|19|0|0.7947097783578656|0.2986552896022482|1.7521998310984834|-2.0340440585230954|1|0|False|1|1
16484|1-methoxy-4-(4-methoxyphenyl)benzene|COc1ccc(-c2ccc(OC)cc2)cc1|16|214.264|3.370800000000002|18.46|2|0|0.1428571428571428|3|2|2|16|0|0.7794709065377684|0.2744304896586183|1.1236755714243305|-0.2041453890028687|1|0|False|1|1
16487|3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid|COc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(OC)c2O)c1O|24|334.2800000000001|2.1784|133.52|6|4|0.125|5|2|2|24|0|0.6535399211336349|0.4747896951036029|2.2559549193746324|0.4126924148374626|1|0|False|1|1
16488|4-hydroxy-5-methoxybenzene-1,3-dicarboxylic acid|COc1cc(C(=O)O)cc(C(=O)O)c1O|15|212.157|0.7971999999999999|104.06|4|3|0.1111111111111111|3|1|1|15|0|0.6839608111865446|0.3796982058335251|1.886135485667824|0.5155160321996201|1|0|False|1|1
16493|2,3,5,6-tetrachloroterephthalic acid|O=C(O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl|16|303.91200000000003|3.6966|74.6|2|2|0.0|2|1|1|16|0|0.8169864606277779|0.3229907352883328|2.3947967419928933|0.0045171225277437|1|0|False|1|1
16494|1-chloro-2-(trichloromethyl)benzene|Clc1ccccc1C(Cl)(Cl)Cl|11|229.921|4.1667000000000005|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.5863837162361379|0.1658750759673515|2.153432697039936|-0.8913738151064637|1|0|False|1|1
16495|1,2,4,5-tetrachloro-3-(2,3,5,6-tetrachlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl|20|429.77200000000016|8.580799999999998|0.0|0|0|0.0|1|2|2|20|0|0.3980710150190328|0.2806248553675476|2.333266103198413|-0.2025946699641049|0|0|False|1|1
16511|5-(2-piperidin-1-ium-1-ylethyl)-3-pyridin-2-yl-1,2-oxazole;chloride|c1ccc(-c2cc(CC[NH+]3CCCCC3)on2)nc1|19|258.3449999999999|1.3478999999999997|43.36|3|1|0.4666666666666667|4|3|2|19|0|0.8999327732169445|0.5278148357903227|3.716218174293748|-1.095738415509642|1|0|False|1|1
16512|5-(2-piperidin-1-ylethyl)-3-pyridin-2-yl-1,2-oxazole|c1ccc(-c2cc(CCN3CCCCC3)on2)nc1|19|257.33699999999993|2.765000000000001|42.16|4|0|0.4666666666666667|4|3|2|19|0|0.8443045090271556|0.5206999174661067|2.1933647329982016|-1.6700011623240636|1|0|False|1|1
16513|3-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole;chloride|COc1ccc(-c2cc(CC[NH+]3CCCCC3)on2)cc1|21|287.3829999999999|1.9615|39.7|3|1|0.4705882352941176|5|3|2|21|0|0.9136018870015752|0.5517436937212691|3.395711610506611|-0.8719439140516666|1|0|False|1|1
16514|3-(4-methoxyphenyl)-5-(2-piperidin-1-ylethyl)-1,2-oxazole|COc1ccc(-c2cc(CCN3CCCCC3)on2)cc1|21|286.3749999999999|3.3786000000000023|38.5|4|0|0.4705882352941176|5|3|2|21|0|0.8443409349745814|0.5402951630697362|1.9956689306058664|-1.391514970693286|1|0|False|1|1
16515|diethyl-[2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethyl]azanium;chloride|CC[NH+](CC)CCc1cc(-c2ccc(OC)cc2)no1|20|275.372|1.8174|39.7|3|1|0.4375|7|2|2|20|0|0.8375842821306536|0.5467751748999419|3.200544135472409|-0.9184323992484952|1|0|False|1|1
16516|N,N-diethyl-2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamine|CCN(CC)CCc1cc(-c2ccc(OC)cc2)no1|20|274.36400000000003|3.2345000000000024|38.5|4|0|0.4375|7|2|2|20|0|0.776677672328179|0.5362594274544733|2.0952664026788863|-1.418915303421295|1|0|False|1|1
16517|2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethyl-dimethylazanium;chloride|COc1ccc(-c2cc(CC[NH+](C)C)on2)cc1|18|247.318|1.0371999999999997|39.7|3|1|0.3571428571428571|5|2|2|18|0|0.8577857606023308|0.5190118670848907|3.04744076535843|-0.9504388509249944|1|0|False|1|1
16518|2-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-N,N-dimethylethanamine|COc1ccc(-c2cc(CCN(C)C)on2)cc1|18|246.31|2.4543|38.5|4|0|0.3571428571428571|5|2|2|18|0|0.8119593353778315|0.513391973232807|2.029840765358431|-1.155195192014439|1|0|False|1|1
16524|[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride|CCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc-3oc2c1|24|323.46000000000004|4.195800000000003|19.39|2|0|0.3809523809523809|5|3|1|24|0|0.5177791877226551|0.2389157506085199|2.7324748854379823|-0.3780540543402375|1|0|False|1|1
16525|[6-(diethylamino)xanthen-3-ylidene]-diethylazanium|CCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc-3oc2c1|24|323.46000000000004|4.195800000000003|19.39|2|0|0.3809523809523809|5|3|1|24|0|0.5177791877226551|0.2389157506085199|2.7324748854379823|-0.3780540543402375|1|0|False|1|1
16530|N-(3,4-dichlorophenyl)acetamide|CC(=O)Nc1ccc(Cl)c(Cl)c1|12|204.056|2.9518000000000004|29.1|1|1|0.125|1|1|1|12|0|0.7479286863498645|0.1818465450723042|1.4594454075616845|-1.93096988281215|1|0|False|1|1
16534|4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride|C1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=Nc1ccccc1|40|515.6600000000002|9.874399999999996|36.42|3|2|0.0|7|6|5|40|0|0.2262321406782231|0.4753043150867548|2.4016077697865352|-0.4410490818167799|0|0|False|1|1
16535|4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline|C1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=Nc1ccccc1|40|515.6600000000002|9.874399999999996|36.42|3|2|0.0|7|6|5|40|0|0.2262321406782231|0.4753043150867548|2.4016077697865352|-0.4410490818167799|0|0|False|1|1
16536|2-chloro-N-(4-ethoxyphenyl)acetamide|CCOc1ccc(NC(=O)CCl)cc1|14|213.664|2.2626|38.33|2|1|0.3|4|1|1|14|0|0.7796505832446058|0.2860318131903543|1.544776443680302|-1.7385803376717714|1|0|False|1|1
16538|1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2|24|345.8700000000001|4.519000000000005|21.700000000000003|3|0|0.4|5|3|2|24|2|0.7949076765712911|0.4331064837985212|2.55857614640259|0.3007179476067499|1|0|False|1|1
16547|1-(3-acetyl-2,4,6-trihydroxyphenyl)ethanone|CC(=O)c1c(O)cc(O)c(C(C)=O)c1O|15|210.185|1.2086|94.83|5|3|0.2|2|1|1|15|0|0.637466549630468|0.3734058545818644|2.4581958718403545|0.9585762953940468|1|0|False|1|1
16548|5-amino-2-benzoylbenzoic acid|Nc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1|18|241.246|2.1980000000000004|80.39|3|2|0.0|3|2|2|18|0|0.6372598581440188|0.558259585319326|1.6887554259919142|-0.3854289214105667|1|0|False|1|1
16549|bis(2,6-diethylphenyl)cyanamide|CCc1cccc(CC)c1N(C#N)c1c(CC)cccc1CC|23|306.45300000000003|5.555380000000005|27.03|2|0|0.3809523809523809|6|2|2|23|0|0.5161328926929111|0.3595179004597891|2.724973426819988|-0.3965425305349261|0|0|False|1|1
16558|2-bromo-N-(2-tert-butyl-6-methylphenyl)-N-(methoxymethyl)acetamide|COCN(C(=O)CBr)c1c(C)cccc1C(C)(C)C|19|328.2500000000001|3.624320000000002|29.54|2|0|0.5333333333333333|4|1|1|19|0|0.6239704033025159|0.2566734774966366|2.780348328139903|-0.7511699202402365|1|0|False|1|1
16559|3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione|O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2|17|234.2989999999999|1.5305|54.86|3|1|0.6923076923076923|1|3|1|17|0|0.8008110582480527|0.3168816717407485|2.4293328298782324|-0.8568393400021352|1|0|False|1|1
16560|N-(3,4-dichlorophenyl)-2-methylprop-2-enamide|C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1|14|230.094|3.508000000000002|29.1|1|1|0.1|2|1|1|14|0|0.7735673318266494|0.2011922388587486|1.861626531638084|-1.4252685742157|1|0|False|1|1
16562|1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea|CN(C)C(=O)Nc1cccc(C(F)(F)F)c1|16|232.205|2.7989000000000006|32.34|1|1|0.3|1|1|1|16|0|0.7928812498481534|0.1919039360047126|1.855072651172508|-2.0262435710753004|1|0|False|1|1
16563|(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanol|OCC1COc2cc(Cl)c(Cl)cc2O1|14|235.066|2.1255|38.69|3|1|0.3333333333333333|1|2|1|14|2|0.8097231110344137|0.2931866464573449|2.7686227098659355|0.2335821301339214|1|0|False|1|1
16564|2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)guanidine|NC(N)=NCC1COc2ccccc2O1|15|207.233|0.0998000000000001|82.86000000000001|3|2|0.3|2|2|1|15|2|0.5319104134386297|0.3380176839583876|2.832744597594475|0.5926341014946933|1|0|False|1|1
16571|diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)c1ccc([N+](=O)[O-])cc1|19|266.321|0.249300000000001|76.67999999999999|3|2|0.4615384615384615|7|1|1|19|0|0.5483981480625157|0.4248814746046304|3.115627937607357|-1.1467289365090425|1|0|False|1|1
16572|N-[2-(diethylamino)ethyl]-4-nitrobenzamide|CCN(CC)CCNC(=O)c1ccc([N+](=O)[O-])cc1|19|265.313|1.6664|75.48|4|1|0.4615384615384615|7|1|1|19|0|0.6007220029308292|0.5016937123262044|1.832813736423926|-1.8387736439395688|1|0|False|1|1
16573|(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol|COc1cc2c(cc1O)CC1c3c(cc(OC)c(OC)c3-2)CCN1C|25|341.4070000000001|3.170100000000001|51.16|5|1|0.4|3|4|2|25|2|0.9292381604843144|0.702884610463321|3.046004416986112|1.5475536634254157|1|0|False|1|1
16575|2-hydroxypropane-1,2,3-tricarboxylic acid;8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane|CN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2|25|333.4750000000001|4.516400000000004|12.47|2|0|0.4782608695652174|2|5|2|25|4|0.801229286145112|0.265621956575553|3.859382028872256|0.3675078050910442|1|0|False|1|1
16576|8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane|CN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2|25|333.4750000000001|4.516400000000004|12.47|2|0|0.4782608695652174|2|5|2|25|4|0.801229286145112|0.265621956575553|3.859382028872256|0.3675078050910442|1|0|False|1|1
16580|diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium;chloride|CC[NH+](CC)C(C)C(=O)Oc1c(C)cc(C)cc1C|19|264.38899999999995|1.83046|30.74|2|1|0.5625|5|1|1|19|2|0.6495494856911032|0.2909786849002916|3.790635706751568|-0.175010791405221|1|0|False|1|1
16582|2-(2-methylpropoxy)naphthalene|CC(C)COc1ccc2ccccc2c1|15|200.281|3.874600000000002|9.23|1|0|0.2857142857142857|3|2|2|15|0|0.7303225334218687|0.1921688864856475|1.5302404533298564|-0.5439871644349245|1|0|False|1|1
16583|1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone|CCN(CC)CCOc1ccccc1C(C)=O|17|235.327|2.609800000000001|29.54|3|0|0.5|7|1|1|17|0|0.680335810464782|0.2920454127657327|1.8076692004984949|-1.1738903685310116|1|0|False|1|1
16584|2,3,4,5,6-pentachloropyridine|Clc1nc(Cl)c(Cl)c(Cl)c1Cl|11|251.327|4.3486|12.89|1|0|0.0|0|1|1|11|0|0.6246403577878984|0.1290408968235231|2.541077259374152|-0.7208286830197456|1|0|False|1|1
16599|[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;chloride|CC[NH+]=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21|32|422.5960000000001|4.237100000000004|20.450000000000003|2|1|0.2068965517241379|5|4|3|32|0|0.6639048905653494|0.4849478967006777|3.119216011204053|-0.2252429120833124|1|0|True|1|1
16600|4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline|CCN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21|32|421.58800000000014|6.156500000000007|18.84|3|0|0.2068965517241379|5|4|3|32|0|0.4914850603704004|0.4879453892849192|2.7467255631905267|-0.3772908980302811|0|0|True|1|1
16603|2-amino-3-[4-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid|NC(Cc1ccc(CN(CCCl)CCCl)cc1)C(=O)O|20|319.232|1.9206|66.56|3|2|0.5|9|1|1|20|2|0.6826131591501261|0.3964888072582209|2.7023195656114964|-0.25612037137465|1|0|False|1|1
16605|2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid|NC(Cc1ccccc1CN(CCCl)CCCl)C(=O)O|20|319.232|1.9206|66.56|3|2|0.5|9|1|1|20|2|0.6826131591501261|0.3964888072582209|2.857039006170936|-0.1376614550589898|1|0|False|1|1
16609|5-(benzylsulfanylmethyl)-5-phenylimidazolidine-2,4-dione|O=C1NC(=O)C(CSCc2ccccc2)(c2ccccc2)N1|22|312.394|2.6547|58.2|3|2|0.1764705882352941|5|3|2|22|2|0.8345934766646902|0.6358782093213328|2.8060319569522694|-0.6727137245109318|1|0|False|1|1
16611|2-[4-(1,3-benzodioxol-2-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone|O=C(CN1CCN(CC2Oc3ccccc3O2)CC1)c1ccc(F)cc1|26|356.3970000000001|2.4235|42.010000000000005|5|0|0.35|5|4|2|26|0|0.7700030945522124|0.61002919464459|2.262339408492002|-0.9617979792711924|1|0|False|1|1
16622|N-ethyl-1-phenylcyclohexan-1-amine|CCNC1(c2ccccc2)CCCCC1|15|203.3289999999999|3.4555000000000025|12.03|1|1|0.5714285714285714|3|2|1|15|0|0.793020937518007|0.174275032055954|2.123040111810909|-0.3221217670014999|1|0|False|1|1
16624|3-(5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2ccccc2CNc2ccccc21|21|281.403|3.701900000000002|18.51|3|1|0.3333333333333333|4|3|2|21|0|0.921549516919045|0.4551615334827762|2.196577794454868|-0.5965266563557237|1|0|False|1|1
16631|4-[2-(cyclohexylamino)-1-hydroxypropyl]phenol|CC(NC1CCCCC1)C(O)c1ccc(O)cc1|18|249.35400000000004|2.7364000000000006|52.49|3|3|0.6|4|2|1|18|4|0.7687714106885276|0.3637806028899962|2.825543498137691|0.2290228828140611|1|0|False|1|1
16632|2-benzoyloxyethyl(trimethyl)azanium|C[N+](C)(C)CCOC(=O)c1ccccc1|15|208.281|1.5496|26.3|2|0|0.4166666666666667|4|1|1|15|0|0.5540799454186316|0.2152730142547329|1.9301102294981|0.19059035800606|1|0|False|1|1
16635|[2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methanol|CCC1(c2ccc(Cl)cc2)OCC(CO)O1|16|242.702|2.3105000000000007|38.69|3|1|0.5|3|2|1|16|4|0.8841921748385123|0.3438259078156629|3.265694828037096|0.563117008524725|1|0|False|1|1
16636|[2-methyl-2-(4-methylphenyl)-1,3-dioxolan-4-yl]methanol|Cc1ccc(C2(C)OCC(CO)O2)cc1|15|208.257|1.5754199999999998|38.69|3|1|0.5|2|2|1|15|4|0.8015082351208357|0.3037108260892239|3.2122625484157563|0.7388079114503068|1|0|False|1|1
16639|4-butyl-1-phenylpyrazolidine-3,5-dione|CCCCC1C(=O)NN(c2ccccc2)C1=O|17|232.283|1.8708|49.41|2|1|0.3846153846153846|4|2|1|17|2|0.8055705487470549|0.3095823382473383|2.7034254219906835|-0.4264094234346118|1|0|True|1|1
16641|N-(2,6-dimethylphenyl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide|Cc1cccc(C)c1NC(=O)CN1C(=O)C(=O)N(C)C1=O|21|289.29100000000005|0.6625399999999999|86.78999999999999|4|1|0.2857142857142857|3|2|1|21|0|0.6539701188730097|0.4610181549352042|2.078212027025576|-1.7386696701969906|1|0|False|1|1
16642|N-(2-methylphenyl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propanamide|Cc1ccccc1NC(=O)C(C)N1C(=O)C(=O)N(C)C1=O|21|289.29100000000005|0.7426200000000001|86.78999999999999|4|1|0.2857142857142857|3|2|1|21|2|0.6565928106326381|0.4618666602342455|2.541429658384496|-1.6089757677010623|1|0|False|1|1
16643|2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)-N-phenylacetamide|CN1C(=O)C(=O)N(CC(=O)Nc2ccccc2)C1=O|19|261.237|0.0456999999999998|86.78999999999999|4|1|0.1666666666666666|3|2|1|19|0|0.6147162476775488|0.4408377294942182|1.8587912512168248|-1.915930633152621|1|0|False|1|1
16649|4-dodecan-2-ylbenzenesulfonic acid|CCCCCCCCCCC(C)c1ccc(S(=O)(=O)O)cc1|22|326.50200000000007|5.567600000000005|54.370000000000005|2|1|0.6666666666666666|11|1|1|22|2|0.4271552751962744|0.2735842671867343|2.4143797698463416|0.0541142698037409|0|0|False|1|1
16652|4-dodecan-6-ylbenzenesulfonic acid|CCCCCCC(CCCCC)c1ccc(S(=O)(=O)O)cc1|22|326.502|5.567600000000005|54.370000000000005|2|1|0.6666666666666666|11|1|1|22|2|0.4271552751962744|0.2735842671867343|2.497088975394892|0.1741434657333274|0|0|False|1|1
16654|1,3-bis(2-tert-butylperoxypropan-2-yl)benzene|CC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C)c1|24|338.4880000000001|5.650200000000006|36.92|4|0|0.7|6|1|1|24|0|0.4959176182068032|0.403701758809779|2.897827199666837|-0.0328976850788291|0|0|False|1|1
16661|1-nitro-2-phenoxybenzene|O=[N+]([O-])c1ccccc1Oc1ccccc1|16|215.208|3.387100000000001|52.370000000000005|3|0|0.0|3|2|2|16|0|0.5820708779863214|0.4315934202757221|1.5144718867195692|-1.1965854751816685|1|0|False|1|1
16673|4-phenylbenzenesulfonic acid|O=S(=O)(O)c1ccc(-c2ccccc2)cc1|16|234.276|2.6003000000000007|54.370000000000005|2|1|0.0|2|2|2|16|0|0.8124561001856953|0.3975550453947014|1.4484223215021783|-0.5388891244274374|1|0|False|1|1
16679|tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one|O=c1c2ccccc2ccc2ccccc12|16|206.244|3.353200000000002|17.07|1|0|0.0|0|3|3|16|0|0.5509152541479355|0.2029897823619351|1.534098393515272|-0.0058995143480187|1|0|False|1|1
16685|1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene|Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1|17|324.059|6.451400000000001|0.0|1|0|0.0|2|2|2|17|0|0.5719646142574057|0.3205176454964858|2.012003079385563|-1.2747951857668294|0|0|False|1|1
16692|1,2,3,4,5,6,7,8-octachloronaphthalene|Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl|18|403.734|8.067|0.0|0|0|0.0|0|2|2|18|0|0.307976443539583|0.2683824621750817|2.233585476972584|-0.0678610164152888|0|0|False|1|1
16707|[3-(4-chlorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium;iodide|C=CCC(O)(CC[N+](C)(C)C)c1ccc(Cl)cc1|18|268.808|3.200000000000002|20.23|1|1|0.4666666666666667|6|1|1|18|2|0.6205618105408301|0.2272508718225604|3.3330963815266585|0.1078259487988389|1|0|False|1|1
16708|[3-(4-chlorophenyl)-3-hydroxyhex-5-enyl]-trimethylazanium|C=CCC(O)(CC[N+](C)(C)C)c1ccc(Cl)cc1|18|268.808|3.200000000000002|20.23|1|1|0.4666666666666667|6|1|1|18|2|0.6205618105408301|0.2272508718225604|3.3330963815266585|0.1078259487988389|1|0|False|1|1
16709|[3-hydroxy-3-(4-methoxyphenyl)-5-methylhex-5-enyl]-dimethylazanium;chloride|C=C(C)CC(O)(CC[NH+](C)C)c1ccc(OC)cc1|19|264.38899999999995|1.3835999999999995|33.900000000000006|2|2|0.5|7|1|1|19|2|0.7297203851522606|0.3013281562588457|3.881400883222157|0.2551219823833211|1|0|False|1|1
16710|1-(dimethylamino)-3-(4-methoxyphenyl)-5-methylhex-5-en-3-ol|C=C(C)CC(O)(CCN(C)C)c1ccc(OC)cc1|19|263.381|2.8007000000000017|32.7|3|1|0.5|7|1|1|19|2|0.767847424718172|0.3685404466024987|2.8957909284710244|-0.0480810258621526|1|0|False|1|1
16721|1,3,5-trinitronaphthalene|O=[N+]([O-])c1cc([N+](=O)[O-])c2cccc([N+](=O)[O-])c2c1|19|263.165|2.564400000000001|129.42000000000002|6|0|0.0|3|2|2|19|0|0.6173203294788904|0.4869879217500617|2.2679050521218027|-1.0616452849837787|1|0|False|1|1
16728|N,N-dimethyl-2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethanamine|CN(C)CCN1Cc2ccccc2N(C)c2ccccc21|21|281.403|3.336100000000002|9.72|3|0|0.3333333333333333|3|3|2|21|0|0.8541338154969709|0.3115892208183972|2.165729774278324|-0.8032821428007573|1|0|False|1|1
16730|2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine|CN(C)CCN1Cc2ccccc2Nc2ccccc21|20|267.37600000000003|3.3118000000000016|18.51|3|1|0.2941176470588235|3|3|2|20|0|0.9201265222114012|0.4244766913560003|2.172507042075788|-0.80740835752446|1|0|False|1|1
16731|2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine|CN(C)CCN1Cc2ccccc2Nc2cc(Cl)ccc21|21|301.8210000000001|3.965200000000003|18.51|3|1|0.2941176470588235|3|3|2|21|0|0.9253705642281496|0.4414980038045835|2.289315928124477|-1.1711192370946286|1|0|False|1|1
16734|2-[2-(4-fluorophenoxy)acetyl]oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)COc1ccc(F)cc1|17|242.27|-0.1077999999999987|39.97|3|1|0.4166666666666667|6|1|1|17|0|0.7077097454959073|0.3596809810989333|2.930736630940393|-0.9482012271085292|1|0|False|1|1
16736|5-(trifluoromethyl)-1H-indazol-3-amine|Nc1n[nH]c2ccc(C(F)(F)F)cc12|14|201.15099999999995|2.1639|54.7|2|2|0.125|0|2|2|14|0|0.685735457588835|0.3462710039875749|2.283810140348008|-1.3605260445795853|1|0|False|1|1
16740|4-[4-(3-chlorophenyl)-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one|O=C(CCC(F)N1CCC(C(=O)N2CCCC2)(c2cccc(Cl)c2)CC1)c1ccccc1|32|456.9890000000001|5.254700000000006|40.620000000000005|3|0|0.4615384615384615|7|4|2|32|2|0.4214724944129657|0.5442391525178998|3.046773341743389|-1.003446899437894|0|1|False|1|1
16743|(2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium;dibromide|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Br)Cc1ccccc1Br|36|626.4780000000002|4.8574000000000055|58.2|2|2|0.5|14|2|2|36|0|0.2328058753191416|0.4053063914074172|3.2062455792555893|-0.3812510815813944|0|0|False|1|1
16744|(2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Br)Cc1ccccc1Br|36|626.4780000000002|4.8574000000000055|58.2|2|2|0.5|14|2|2|36|0|0.2328058753191416|0.4053063914074172|3.2062455792555893|-0.3812510815813944|0|0|False|1|1
16748|4-(4-acetyloxy-3-iodophenoxy)-3,5-diiodobenzoic acid|CC(=O)Oc1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I|23|649.9440000000001|4.916200000000002|72.83|4|1|0.0666666666666666|4|2|2|23|0|0.2895787014689297|0.7463143058223046|2.593824388358449|0.1435107367858913|0|0|False|1|1
16751|1-methyl-6-(trifluoromethyl)quinolin-2-one|Cn1c(=O)ccc2cc(C(F)(F)F)ccc21|16|227.185|2.557300000000001|22.0|2|0|0.1818181818181818|0|2|2|16|0|0.6775067156553082|0.237183519063377|2.036544897530801|-1.1999254699925372|1|0|False|1|1
16754|(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3|26|355.43400000000014|3.4731000000000023|40.16|5|0|0.4285714285714285|4|4|2|26|2|0.8398104626335138|0.5928480174758728|2.9287268701828086|1.176484959261438|1|0|False|1|1
16755|diethyl-[3-(9-hydroxyfluoren-9-yl)prop-2-ynyl]-methylazanium;bromide|CC[N+](C)(CC)CC#CC1(O)c2ccccc2-c2ccccc21|23|306.42900000000003|3.3927000000000023|20.23|1|1|0.3333333333333333|3|3|2|23|0|0.6805823515005034|0.3072510728610043|3.033276814393952|0.3137053251235956|1|0|False|1|1
16756|diethyl-[3-(9-hydroxyfluoren-9-yl)prop-2-ynyl]-methylazanium|CC[N+](C)(CC)CC#CC1(O)c2ccccc2-c2ccccc21|23|306.42900000000003|3.3927000000000023|20.23|1|1|0.3333333333333333|3|3|2|23|0|0.6805823515005034|0.3072510728610043|3.033276814393952|0.3137053251235956|1|0|False|1|1
16760|4,6-dichloro-N-(2-methylphenyl)-1,3,5-triazin-2-amine|Cc1ccccc1Nc1nc(Cl)nc(Cl)n1|16|255.108|3.2304200000000014|50.7|4|1|0.1|2|2|2|16|0|0.8944566754826045|0.571689857376592|2.029822321502179|-1.4373884215744128|1|0|False|1|1
16761|4,6-dichloro-N-(4-methylphenyl)-1,3,5-triazin-2-amine|Cc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1|16|255.10800000000003|3.2304200000000005|50.7|4|1|0.1|2|2|2|16|0|0.8944566754826045|0.571689857376592|1.9751884753483324|-1.3014568107666622|1|0|False|1|1
16762|2-N,4-N,6-N-tris(2-chlorophenyl)-1,3,5-triazine-2,4,6-triamine|Clc1ccccc1Nc1nc(Nc2ccccc2Cl)nc(Nc2ccccc2Cl)n1|30|457.7520000000001|7.0626000000000015|74.76|6|3|0.0|6|4|4|30|0|0.2875720315549799|0.7263035339337746|1.9221484084198632|-0.8000244383173367|0|1|False|1|1
16763|4,6-dichloro-N-(4-chlorophenyl)-1,3,5-triazin-2-amine|Clc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1|16|275.526|3.575400000000001|50.7|4|1|0.0|2|2|2|16|0|0.9099887030274098|0.5852493379133048|1.996896167656024|-1.3357649562343|1|0|False|1|1
16764|4,6-dichloro-N-(2,5-dichlorophenyl)-1,3,5-triazin-2-amine|Clc1ccc(Cl)c(Nc2nc(Cl)nc(Cl)n2)c1|17|309.97100000000006|4.228800000000001|50.7|4|1|0.0|2|2|2|17|0|0.9016567213400382|0.608146863966099|2.1821074983708346|-1.5938888460620473|1|0|False|1|1
16765|4,6-dichloro-N-(2,4,5-trichlorophenyl)-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(Nc2cc(Cl)c(Cl)cc2Cl)n1|18|344.4160000000001|4.8822|50.7|4|1|0.0|2|2|2|18|0|0.7888095685174414|0.6296729034751312|2.332909303542936|-1.249213386862322|1|0|False|1|1
16766|4,6-dichloro-N-phenyl-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(Nc2ccccc2)n1|15|241.08100000000005|2.9220000000000006|50.7|4|1|0.0|2|2|2|15|0|0.8775793316769013|0.561909128541232|1.930436159948817|-1.2023927664427865|1|0|False|1|1
16770|(4-chlorophenyl)sulfanyl-(2,4,5-trichlorophenyl)diazene|Clc1ccc(SN=Nc2cc(Cl)c(Cl)cc2Cl)cc1|19|352.0730000000001|7.091200000000002|24.72|3|0|0.0|3|2|2|19|0|0.3287198111205249|0.40892901363249|2.7733708593445456|-0.9973653916133738|0|0|True|1|1
16779|2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide|O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl|22|401.46000000000015|5.6171000000000015|69.56|3|3|0.0|2|2|2|22|0|0.4520118370141272|0.5513452782299348|2.4600440468419293|-0.800147526804018|0|0|False|1|1
16781|1-N,4-N-bis[(2-chlorophenyl)methyl]bicyclo[2.2.2]octane-1,4-diamine|Clc1ccccc1CNC12CCC(NCc3ccccc3Cl)(CC1)CC2|26|389.3700000000001|5.718200000000004|24.06|2|2|0.4545454545454545|6|5|2|26|0|0.6605219947198855|0.4562480239051352|3.309508141953188|-0.6284444368049423|0|0|False|1|1
16786|3-amino-2,5-dichlorobenzamide|NC(=O)c1cc(Cl)cc(N)c1Cl|12|205.044|1.6745|69.11|2|2|0.0|1|1|1|12|0|0.6842865540696838|0.2643838377358428|2.2483356060728497|-0.8358665124821414|1|0|False|1|1
16788|[1-(2,6-diethylphenoxy)-1-oxopropan-2-yl]-diethylazanium;chloride|CCc1cccc(CC)c1OC(=O)C(C)[NH+](CC)CC|20|278.416|2.03|30.74|2|1|0.5882352941176471|7|1|1|20|2|0.6109653206945143|0.2982853395302771|3.832206045797976|-0.055846282019285|1|0|False|1|1
16791|[2-(2-chloro-6-methylphenoxy)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Oc1c(C)cccc1Cl|17|256.753|1.4785199999999998|30.74|2|1|0.4615384615384615|5|1|1|17|0|0.6391204213461416|0.2865892004209739|3.4653535383622955|-0.6801094438913412|1|0|False|1|1
16795|5-phenyl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1|22|304.271|3.494900000000001|41.46|2|1|0.125|1|3|2|22|0|0.8605750060518439|0.3756156568243416|2.2976690147549963|-0.6131285169216|1|0|False|1|1
16808|2-methyl-4-[(2-methylphenyl)diazenyl]aniline;hydrochloride|Cc1cc(N=Nc2ccccc2C)ccc1N|17|225.295|4.301040000000003|50.74|3|1|0.1428571428571428|2|2|2|17|0|0.6008050688597392|0.479237045501843|2.2487540818405574|-1.0949486587267998|1|0|True|1|1
16809|2-(diphenylcarbamoyloxy)ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)N(c1ccccc1)c1ccccc1|21|285.367|2.1058000000000003|33.980000000000004|2|1|0.2352941176470588|5|2|2|21|0|0.9126618865119296|0.4327297438604192|2.884896697355247|-0.4886878164943143|1|0|False|1|1
16811|3,6-dichloro-2-methoxybenzoic acid;N-methylmethanamine|COc1c(Cl)ccc(Cl)c1C(=O)O|13|221.039|2.7002000000000006|46.53|2|1|0.125|2|1|1|13|0|0.8343805307908135|0.2673469034510737|1.9574085282893687|-0.5006333870859307|1|0|False|1|1
16813|disodium;6-hydroxy-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate|O=S(=O)([O-])c1ccc2c(N=Nc3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)ccc2c1|31|456.45700000000016|3.922200000000002|159.35|9|1|0.0|4|4|4|31|0|0.3595552837934367|0.4437549140400922|3.213423560489696|-0.6048474480841646|1|0|True|1|1
16814|6-hydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1|31|458.4730000000002|4.607400000000003|153.68999999999997|7|3|0.0|4|4|4|31|0|0.2979816343479932|0.537924978058015|2.68788796120526|-0.5957735026610355|1|1|True|1|1
16815|1-chloro-3-(4-nitrophenoxy)benzene|O=[N+]([O-])c1ccc(Oc2cccc(Cl)c2)cc1|17|249.653|4.0405000000000015|52.370000000000005|3|0|0.0|3|2|2|17|0|0.6092564050169627|0.4483615376332726|1.6170781203020947|-1.566110161017294|1|0|False|1|1
16816|1-methyl-3-(4-nitrophenoxy)benzene|Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1|17|229.235|3.695520000000003|52.370000000000005|3|0|0.0769230769230769|3|2|2|17|0|0.5952668502550055|0.4384921650801134|1.5862242741482486|-1.3452066940788705|1|0|False|1|1
16819|chrysene-1,2-dione|O=C1C=Cc2c(ccc3c2ccc2ccccc23)C1=O|20|258.276|3.771600000000002|34.14|2|0|0.0|0|4|3|20|0|0.4540836879842761|0.3009115373967749|2.2129067768237984|0.4849877640245851|1|0|True|1|1
16820|pyrene-1,8-dione|O=C1C=Cc2ccc3c4c(ccc1c24)C(=O)C=C3|18|232.238|3.2588000000000017|34.14|2|0|0.0|0|4|2|18|0|0.6982305743590629|0.2655682653329145|2.8485231182996067|0.7858421511159446|1|0|False|1|1
16824|2,3,5-trichloro-6-methoxybenzoic acid|COc1c(Cl)cc(Cl)c(Cl)c1C(=O)O|14|255.484|3.353600000000001|46.53|2|1|0.125|2|1|1|14|0|0.8243940331863381|0.2785033648682194|2.222584431845984|-0.2790006676202928|1|0|False|1|1
16825|2-(2,4-dichlorophenoxy)acetic acid;2-(2-hydroxyethylamino)ethanol|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
16826|N-(3-chloro-4-methylphenyl)-2-methylpentanamide|CCCC(C)C(=O)Nc1ccc(C)c(Cl)c1|16|239.746|4.023120000000003|29.1|1|1|0.4615384615384615|4|1|1|16|2|0.8448449525949178|0.2319435767848817|2.200750294031556|-1.5350841072082062|1|0|False|1|1
16827|2,3-dihydro-1,4-benzodioxin-3-ylmethyl(3-methoxypropyl)azanium;chloride|COCCC[NH2+]CC1COc2ccccc2O1|17|238.307|0.4263000000000001|44.3|3|1|0.5384615384615384|6|2|1|17|2|0.7308119075276773|0.3724111038997139|3.699242883529146|-0.0926915250582294|1|0|False|1|1
16828|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxypropan-1-amine|COCCCNCC1COc2ccccc2O1|17|237.299|1.4524999999999997|39.72|4|1|0.5384615384615384|6|2|1|17|2|0.7602101991047083|0.4295957461714428|2.542211191221453|-0.319134629884794|1|0|False|1|1
16829|3,6-dibenzylpiperazine-2,5-dione|O=C1NC(Cc2ccccc2)C(=O)NC1Cc1ccccc1|22|294.354|1.4549999999999992|58.2|2|2|0.2222222222222222|4|3|2|22|4|0.8965887052252808|0.487816830857994|2.6101551906447504|0.4838657711209091|1|0|False|1|1
16834|N-benzyl-9-(oxan-2-yl)purin-6-amine|c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1|23|309.37300000000005|3.137500000000001|64.86|6|1|0.3529411764705882|4|4|3|23|2|0.8018252361402686|0.7725718597273094|2.733175285364764|-0.5071533175540827|1|0|False|1|1
16836|4-[(4-ethoxyphenyl)diazenyl]benzene-1,3-diamine;hydrochloride|CCOc1ccc(N=Nc2ccc(N)cc2N)cc1|19|256.309|3.6651000000000007|85.99|5|2|0.1428571428571428|4|2|2|19|0|0.646043958147292|0.7258635366955264|2.2938258666014413|-1.040436840764084|1|0|True|1|1
16837|4-[(4-ethoxyphenyl)diazenyl]benzene-1,3-diamine|CCOc1ccc(N=Nc2ccc(N)cc2N)cc1|19|256.309|3.6651000000000007|85.99|5|2|0.1428571428571428|4|2|2|19|0|0.646043958147292|0.7258635366955264|2.2938258666014413|-1.040436840764084|1|0|True|1|1
16838|2-butylsulfanyl-1,3-benzothiazole|CCCCSc1nc2ccccc2s1|14|223.366|4.188500000000002|12.89|3|0|0.3636363636363636|4|2|2|14|0|0.5692074406552529|0.3321193091092631|1.9163147320336|-2.2986420538739933|1|0|False|1|1
16847|4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one|O=C1OCC2C1Cc1cc(O)c(O)cc1C2c1ccc(O)c(O)c1|24|328.32000000000005|1.9862000000000013|107.22|6|4|0.2777777777777778|1|4|2|24|6|0.4709687011538404|0.4007116611415082|3.745494973383272|1.879168012449|1|0|True|1|1
16848|3-(3,4-dimethoxyphenyl)prop-2-enoic acid|COc1ccc(C=CC(=O)O)cc1OC|15|208.213|1.8016|55.760000000000005|3|1|0.1818181818181818|4|1|1|15|0|0.7663790980522872|0.3803487387153408|1.686975145070333|0.4155909574133|1|0|False|1|1
16850|3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21|25|332.31100000000004|3.6658000000000017|75.99000000000001|5|2|0.05|0|5|3|25|0|0.6144482281821225|0.6817034347391467|2.964648537865232|0.5963428488539481|1|0|False|1|1
16853|3-(1-methyl-3-propylpyrrolidin-3-yl)phenol;hydrochloride|CCCC1(c2cccc(O)c2)CCN(C)C1|16|219.32799999999995|2.765600000000001|23.47|2|1|0.5714285714285714|3|2|1|16|2|0.8446639810947835|0.2442399479109362|2.876660777036921|0.538686974298225|1|0|False|1|1
16854|(3,4-dichlorophenyl)urea|NC(=O)Nc1ccc(Cl)c(Cl)c1|12|205.044|2.484000000000001|55.120000000000005|1|2|0.0|1|1|1|12|0|0.7263290431528324|0.2152360332694654|1.6313194460232232|-2.118706734159875|1|0|False|1|1
16856|2-(4-butoxy-3-methylphenyl)-N-hydroxyacetamide|CCCCOc1ccc(CC(=O)NO)cc1C|17|237.299|2.22182|58.56|3|2|0.4615384615384615|6|1|1|17|0|0.4528919666996302|0.4172211823677313|1.915598496734173|-0.6545761816339648|1|0|False|1|1
16857|3,4,5-triiodobenzoic acid|O=C(O)c1cc(I)c(I)c(I)c1|12|499.811|3.1986000000000008|37.3|1|1|0.0|1|1|1|12|0|0.4760066689644412|0.243019913148414|2.716697392673346|-0.0795890911722499|1|0|False|1|1
16858|5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1[N+](=O)[O-]|19|276.13|2.3981000000000003|114.96|5|1|0.125|2|2|2|19|0|0.6674234071506591|0.60356201611753|2.7115163281399024|-1.268675085611053|1|0|False|1|1
16859|5,6-dichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1|15|255.026|3.8885|28.68|1|1|0.125|0|2|2|15|0|0.7595198867202994|0.2600221187346583|2.4063811957269934|-1.4883321578002868|1|0|False|1|1
16860|4-chloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)cccc2[nH]1|14|220.581|3.235100000000001|28.68|1|1|0.125|0|2|2|14|0|0.7255270689274407|0.2501126681472722|2.3469194520888994|-1.5683622285090215|1|0|False|1|1
16861|4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one|Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1F|18|261.209|-2.4239|130.83|8|4|0.5555555555555556|2|2|1|18|8|0.4654683179159652|0.1924718596412072|3.657342162764864|1.0033118189724834|1|0|False|1|1
16863|2,4-difluoro-6-(4-nitrophenoxy)-1,3,5-triazine|O=[N+]([O-])c1ccc(Oc2nc(F)nc(F)n2)cc1|18|254.152|1.8503|91.04|6|0|0.0|3|2|2|18|0|0.6127083924051648|0.5191680978664795|2.496697887530376|-1.2961220594194447|1|0|False|1|1
16868|disodium;6-hydroxy-5-[(3-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate|O=S(=O)([O-])c1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1|27|406.3970000000001|2.769000000000001|159.35|9|1|0.0|4|3|3|27|0|0.514656440871588|0.4857523737733296|3.283575857887918|-0.572640993415374|1|0|True|1|1
16869|6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid|O=S(=O)(O)c1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1|27|408.4130000000001|3.454200000000002|153.69|7|3|0.0|4|3|3|27|0|0.4410376395181571|0.5914139161046208|2.661052780964839|-0.5459745125078554|1|0|True|1|1
16870|2-(dimethylamino)naphthalene-1,4-dione|CN(C)C1=CC(=O)c2ccccc2C1=O|15|201.225|1.5111|37.38|3|0|0.1666666666666666|1|2|1|15|0|0.6907834446774423|0.2331850576278845|2.3510805859708963|0.8853314539502135|1|0|True|1|1
16874|2,6-bis(2-methylbutan-2-yl)benzene-1,4-diol|CCC(C)(C)c1cc(O)cc(C(C)(C)CC)c1O|18|250.38199999999995|4.473000000000004|40.46|2|2|0.625|4|1|1|18|0|0.7737832706212212|0.3095945175207883|2.6303739544200084|0.2651366056985055|1|0|False|1|1
16877|diethyl-[2-(4-methoxybenzoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(OC)cc1|18|252.334|0.7767000000000006|39.97|3|1|0.5|7|1|1|18|0|0.7289297099446336|0.3703273476027729|3.02120404137653|-0.2535819377627277|1|0|False|1|1
16879|diethyl-[2-(4-propoxybenzoyl)oxyethyl]azanium;chloride|CCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1|20|280.3879999999999|1.5568999999999995|39.97|3|1|0.5625|9|1|1|20|0|0.6978440881888202|0.3335873476706637|2.991678158028801|-0.4519821137412051|1|0|False|1|1
16884|4,6-dichloro-N-(4-nitrophenyl)-1,3,5-triazin-2-amine|O=[N+]([O-])c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1|18|286.078|2.8302|93.84|6|1|0.0|3|2|2|18|0|0.6883046326656964|0.6455836927010553|2.1432997336842217|-1.5733931670786503|1|0|False|1|1
16885|6-chloro-2-N,4-N-bis(4-nitrophenyl)-1,3,5-triazine-2,4-diamine|O=[N+]([O-])c1ccc(Nc2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1|27|387.7430000000001|3.8286000000000016|149.01|9|2|0.0|6|3|3|27|0|0.4746567725196687|0.5209850882118252|2.231790941595106|-1.1046331309383963|0|0|False|1|1
16886|4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one|Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1|16|228.208|-2.1388|123.49|8|3|0.625|2|2|1|16|6|0.5273624425093522|0.2441325945298081|3.643221050753482|1.1104565214827065|1|0|False|1|1
16889|1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one|O=C(CCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1|24|326.415|3.610800000000003|23.550000000000004|3|0|0.35|6|3|2|24|0|0.7577755455153836|0.435551938462334|1.7343176391548545|-1.5198844568565837|1|0|False|1|1
16892|N-[(2-bromophenyl)methyl]-2-chloro-N-(2-chloroethyl)ethanamine|ClCCN(CCCl)Cc1ccccc1Br|15|311.05|3.7287000000000026|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.7237283133281629|0.264580593562996|2.304973778144575|-1.1831892099167598|1|0|False|1|1
16893|N-[(3-bromophenyl)methyl]-2-chloro-N-(2-chloroethyl)ethanamine|ClCCN(CCCl)Cc1cccc(Br)c1|15|311.05|3.728700000000004|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.7237283133281629|0.264580593562996|2.2717957561665543|-1.4506111210195995|1|0|False|1|1
16894|2-chloro-N-(2-chloroethyl)-N-[(2-chlorophenyl)methyl]ethanamine|ClCCN(CCCl)Cc1ccccc1Cl|15|266.59900000000005|3.619600000000003|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.7110067892530322|0.2522465642653147|2.1934298221006205|-1.4239340410243595|1|0|False|1|1
16895|2-chloro-N-(2-chloroethyl)-N-[(3-chlorophenyl)methyl]ethanamine|ClCCN(CCCl)Cc1cccc(Cl)c1|15|266.599|3.619600000000003|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.7110067892530322|0.2522465642653147|2.1848913605621583|-1.6254463985616|1|0|False|1|1
16901|4-(3,4-dinitrophenyl)-1,2-dinitrobenzene|O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1[N+](=O)[O-]|24|334.20000000000005|2.986400000000001|172.56|8|0|0.0|5|2|2|24|0|0.5919835154052303|0.3897200698765167|2.2459840608643606|-0.5159098820414166|0|0|False|1|1
16918|2-amino-5-(4-amino-3-hydroxyphenyl)phenol|Nc1ccc(-c2ccc(N)c(O)c2)cc1O|16|216.24|1.9292|92.5|4|4|0.0|1|2|2|16|0|0.4326071001734572|0.3770157318765436|2.1549093145091707|0.2591588732555125|0|0|False|1|1
16919|4-bromo-2,6-dimethylphenol|Cc1cc(Br)cc(C)c1O|10|201.063|2.771540000000001|20.23|1|1|0.25|0|1|1|10|0|0.6836536395127819|0.1600028721430325|1.9276143370897143|-0.1379546482661899|1|0|False|1|1
16926|6-chloro-2-(6-chloro-4-methyl-3-oxo-1-benzothiophen-2-ylidene)-4-methyl-1-benzothiophen-3-one|Cc1cc(Cl)cc2c1C(=O)C(=C1Sc3cc(Cl)cc(C)c3C1=O)S2|24|393.31600000000014|6.098840000000004|34.14|4|0|0.1111111111111111|0|4|2|24|0|0.5068140168646049|0.4433408397128043|3.154992244549458|-0.4004043934919084|0|0|True|1|1
16927|1-amino-4-hydroxy-2-methoxyanthracene-9,10-dione|COc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O|20|269.256|1.7584|89.62|5|2|0.0666666666666666|1|3|2|20|0|0.5186814456743101|0.5881523734956894|2.168498732454374|0.79131336066829|1|0|True|1|1
16931|3-methylbenzo[c]phenanthrene|Cc1ccc2c(ccc3ccc4ccccc4c32)c1|19|242.321|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.7045574600080349|-0.1889348642063262|0|0|False|1|1
16932|1-methylpyrene|Cc1ccc2ccc3cccc4ccc1c2c34|17|216.283|4.892420000000002|0.0|0|0|0.0588235294117647|0|4|4|17|0|0.3669189647352124|0.2256031758978109|1.838962274148248|-0.0515671739816|1|0|False|1|1
16934|6-methylbenzo[c]phenanthrene|Cc1cc2ccccc2c2c1ccc1ccccc12|19|242.321|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.7239124050629808|0.0549356853603052|0|0|False|1|1
16936|7,10-dimethylbenzo[c]acridine|Cc1ccc2c(C)c3ccc4ccccc4c3nc2c1|20|257.336|5.158040000000004|12.89|1|0|0.1052631578947368|0|4|4|20|0|0.3130929426158614|0.179170548290154|1.9396887396885203|-0.6143443318619999|0|0|False|1|1
16938|(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium;chloride|CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1|24|318.40000000000003|3.4800000000000013|55.06|3|1|0.2|2|4|2|24|0|0.2663613341463539|0.5382817479749845|2.874654877568613|-0.3191955697851082|1|0|False|1|1
16939|(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium|CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1|24|318.40000000000003|3.4800000000000013|55.06|3|1|0.2|2|4|2|24|0|0.2663613341463539|0.5382817479749845|2.874654877568613|-0.3191955697851082|1|0|False|1|1
16946|2-(4-butylsulfanylphenyl)-N-hydroxyacetamide|CCCCSc1ccc(CC(=O)NO)cc1|16|239.34|2.6267|49.33|3|2|0.4166666666666667|6|1|1|16|0|0.3470955940295193|0.4041519052853753|2.009766936886793|-1.0583768688411683|1|0|False|1|1
16953|4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline;chloride|Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C|20|283.42|3.767220000000004|7.12|2|0|0.2352941176470588|2|3|3|20|0|0.6494450659075162|0.228394603237421|2.52565370747935|-0.8545205382171451|1|0|True|1|1
16954|4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline|Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C|20|283.42|3.767220000000004|7.12|2|0|0.2352941176470588|2|3|3|20|0|0.6494450659075162|0.228394603237421|2.52565370747935|-0.8545205382171451|1|0|True|1|1
16955|[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;chloride|CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1|34|456.69800000000015|6.800200000000008|9.49|2|0|0.3870967741935484|10|3|2|34|0|0.3637064791387472|0.240692415758899|2.9436409696270225|-0.3689058838983235|0|0|True|1|1
16956|[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium|CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1|34|456.69800000000015|6.800200000000008|9.49|2|0|0.3870967741935484|10|3|2|34|0|0.3637064791387472|0.240692415758899|2.9436409696270225|-0.3689058838983235|0|0|True|1|1
16960|(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine|CN(C)CCC(c1ccc(Br)cc1)c1ccccn1|19|319.246|3.9277000000000015|16.130000000000003|2|0|0.3125|5|2|2|19|2|0.8300542359520315|0.3225964741382869|2.5396417580336195|-1.2369582823517842|1|0|False|1|1
16965|9-methoxyanthracene|COc1c2ccccc2cc2ccccc12|16|208.26|4.0016000000000025|9.23|1|0|0.0666666666666666|1|3|3|16|0|0.5490574435640969|0.1836667125233207|1.6287442200291815|0.1768794498148625|1|0|False|1|1
16966|(4-methoxyphenyl)-phenyldiazene|COc1ccc(N=Nc2ccccc2)cc1|16|212.25200000000004|4.1106000000000025|33.95|3|0|0.0769230769230769|3|2|2|16|0|0.7046666161140853|0.3864256295063348|1.8156555129915404|-0.6486382115208063|1|0|True|1|1
16979|dodecan-3-ylbenzene|CCCCCCCCCC(CC)c1ccccc1|18|246.438|6.320900000000006|0.0|0|0|0.6666666666666666|10|1|1|18|2|0.4236166358192422|0.1700076720708886|2.1823995620000307|0.44393240894975|0|0|False|1|1
16980|tridecan-7-ylbenzene|CCCCCCC(CCCCCC)c1ccccc1|19|260.465|6.711000000000007|0.0|0|0|0.6842105263157895|11|1|1|19|0|0.3877326424629537|0.1666833118337416|1.7970783141538895|0.3784619907088474|0|0|False|1|1
16986|N'-(6-methoxyquinolin-8-yl)-N,N-dimethylmethanimidamide|COc1cc(N=CN(C)C)c2ncccc2c1|17|229.283|2.4648000000000003|37.72|3|0|0.2307692307692307|3|2|2|17|0|0.5990661384960128|0.3997886566099933|2.5622483126097872|-0.8625764674055528|1|0|False|1|1
16987|1-chloro-2,4-dinitronaphthalene|O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1Cl|17|252.613|3.3096000000000005|86.28|4|0|0.0|2|2|2|17|0|0.6058987596166799|0.5057932200236257|2.2047756119408923|-0.8704620059762823|1|0|False|1|1
16990|2,3,5,6-tetrachloropyridine|Clc1cc(Cl)c(Cl)nc1Cl|10|216.882|3.6952|12.89|1|0|0.0|0|1|1|10|0|0.6032767448216636|0.1243172999090134|2.360290668450663|-0.95238316832261|1|0|False|1|1
17001|3-[9-(3-aminopropyl)fluoren-9-yl]propan-1-amine|NCCCC1(CCCN)c2ccccc2-c2ccccc21|21|280.415|3.430900000000002|52.04|2|2|0.3684210526315789|6|3|2|21|0|0.8514295728162844|0.4962334865773739|2.3280390807095976|0.2979957628394477|1|0|False|1|1
17002|[1-(2,6-dimethoxyphenoxy)-1-oxopropan-2-yl]-diethylazanium;chloride|CC[NH+](CC)C(C)C(=O)Oc1c(OC)cccc1OC|20|282.36|0.9224|49.2|4|1|0.5333333333333333|7|1|1|20|2|0.5967331072221999|0.4702640109271032|3.5837727124646426|0.0414369206169|1|0|False|1|1
17011|2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol;dihydrochloride|OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1|30|434.52700000000016|4.601700000000005|26.71|4|1|0.391304347826087|5|4|2|30|0|0.6349720395702217|0.6703298797997888|2.6207318144913216|-0.7709099236303701|1|0|True|1|1
17012|2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol|OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1|30|434.52700000000016|4.601700000000005|26.71|4|1|0.391304347826087|5|4|2|30|0|0.6349720395702217|0.6703298797997888|2.6207318144913216|-0.7709099236303701|1|0|True|1|1
17017|(4-acetamidoanilino)methylidene-dimethylazanium;chloride|CC(=O)Nc1ccc(NC=[N+](C)C)cc1|15|206.269|1.3573|44.14|1|2|0.2727272727272727|3|1|1|15|0|0.4453103540459419|0.2326091838342051|2.358260323306732|-1.1449093928285203|1|0|False|1|1
17018|(4-acetamidoanilino)methylidene-dimethylazanium|CC(=O)Nc1ccc(NC=[N+](C)C)cc1|15|206.269|1.3573|44.14|1|2|0.2727272727272727|3|1|1|15|0|0.4453103540459419|0.2326091838342051|2.358260323306732|-1.1449093928285203|1|0|False|1|1
17019|9-(bromomethyl)anthracene|BrCc1c2ccccc2cc2ccccc12|16|271.15700000000004|4.887900000000003|0.0|0|0|0.0666666666666666|1|3|3|16|0|0.4364630879657459|0.2812050525308717|1.8839759712566784|-0.1630063936082124|1|0|False|1|1
17031|2-(2,2-diphenylacetyl)sulfanylethyl-dipropylazanium;chloride|CCC[NH+](CCC)CCSC(=O)C(c1ccccc1)c1ccccc1|25|356.55500000000006|3.7832000000000026|21.51|2|1|0.4090909090909091|10|2|2|25|0|0.699460090521978|0.3277361019101321|3.35937431309972|-0.299879903463832|1|0|False|1|1
17033|2-(2,2-diphenylpropanoyloxy)ethyl-diethyl-methylazanium;iodide|CC[N+](C)(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1|25|340.487|4.022200000000003|26.3|2|0|0.4090909090909091|8|2|2|25|0|0.5357675540692309|0.3568681443480072|2.577741346066752|0.00722188740416|1|0|False|1|1
17034|2-(2,2-diphenylpropanoyloxy)ethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1|25|340.487|4.022200000000003|26.3|2|0|0.4090909090909091|8|2|2|25|0|0.5357675540692309|0.3568681443480072|2.577741346066752|0.00722188740416|1|0|False|1|1
17035|2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl-dimethylazanium;chloride|CCOC(C(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1|24|328.4320000000001|1.6544000000000008|39.97|3|1|0.35|8|2|2|24|0|0.7493062694620647|0.5585008389987084|3.0632880076099287|-0.045553467357025|1|0|False|1|1
17037|5-chloro-4-phenyldithiol-3-one|O=c1ssc(Cl)c1-c1ccccc1|13|228.725|3.490200000000001|17.07|3|0|0.0|1|2|2|13|0|0.683292301238588|0.289534173701364|2.716423533792609|-0.4197043195154615|1|0|False|1|1
17042|[5-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-yl]methanol|OCC1(CO)COC(c2ccccc2)OC1|16|224.256|0.7029999999999998|58.92|4|2|0.5|3|2|1|16|0|0.793269014285792|0.426625858781619|2.58071603387676|0.3235823615283687|1|0|False|1|1
17047|1-[(4-methyl-2-nitrophenyl)diazenyl]naphthalen-2-ol|Cc1ccc(N=Nc2c(O)ccc3ccccc23)c([N+](=O)[O-])c1|23|307.3090000000001|5.177420000000005|88.09|5|1|0.0588235294117647|3|3|3|23|0|0.4106332093057892|0.7889497123149891|2.415340009660224|-0.9142239197190392|0|0|True|1|1
17051|5-methoxy-6-phenylmethoxy-1H-indole|COc1cc2cc[nH]c2cc1OCc1ccccc1|19|253.301|3.7555000000000014|34.25|2|1|0.125|4|3|3|19|0|0.7678874878530821|0.4554954778075383|1.820279163304736|-0.3269820512481736|1|0|False|1|1
17052|5-methoxy-3-(2-pyrrolidin-1-ium-1-ylethyl)-1H-indole;chloride|COc1ccc2[nH]cc(CC[NH+]3CCCC3)c2c1|18|245.34599999999992|1.3977|29.46|1|2|0.4666666666666667|4|3|2|18|0|0.8374950528802708|0.3260365273073983|3.58442790784968|-0.1021146769633111|1|0|False|1|1
17053|5-methoxy-3-(2-pyrrolidin-1-ylethyl)-1H-indole|COc1ccc2[nH]cc(CCN3CCCC3)c2c1|18|244.3379999999999|2.814800000000001|28.26|2|1|0.4666666666666667|4|3|2|18|0|0.8954522117565733|0.3895607512796179|1.910835455019491|-0.7576346169435887|1|0|False|1|1
17078|2,6-dibromo-4-methylphenol|Cc1cc(Br)c(O)c(Br)c1|10|265.932|3.22562|20.23|1|1|0.1428571428571428|0|1|1|10|0|0.7638084752998343|0.1716606508694583|2.069564041231727|-0.0332132002772899|1|0|False|1|1
17093|[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-hydroxy-2-oxoacetate;oxalic acid|CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1|25|329.467|4.393600000000004|6.25|1|0|0.1739130434782608|3|3|2|25|0|0.7568884283814145|0.1607795344480276|2.633587314183144|-0.41042021503636|1|0|True|1|1
17094|2,4,6-tribromobenzene-1,3-diol|Oc1c(Br)cc(Br)c(O)c1Br|11|346.8|3.3852999999999995|40.46|2|2|0.0|0|1|1|11|0|0.7557184771237173|0.267065264254856|2.61728055607745|0.3625174988196273|1|0|False|1|1
17097|2,4-dichloro-1-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2ccc(Cl)cc2Cl)c(Cl)c1|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.618992436239104|-0.8014688372966937|0|0|False|1|1
17101|2-methoxy-N,N-dimethyl-4-phenyldiazenylaniline|COc1cc(N=Nc2ccccc2)ccc1N(C)C|19|255.32100000000003|4.176600000000004|37.190000000000005|4|0|0.2|4|2|2|19|0|0.7685152917750375|0.5066176532348238|2.2571874050629788|-0.8895874758785578|1|0|True|1|1
17102|N-hydroxy-N-phenanthren-2-ylacetamide|CC(=O)N(O)c1ccc2c(ccc3ccccc32)c1|19|251.285|3.735100000000002|40.540000000000006|2|1|0.0625|1|3|3|19|0|0.4064187061983217|0.3880648150752404|2.144179712755287|-0.1950639257445841|1|0|False|1|1
17103|trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium;chloride|Cc1cc(OC(=O)N2CCCCC2)c(C(C)C)cc1[N+](C)(C)C|23|319.46900000000005|4.299820000000004|29.54|2|0|0.631578947368421|3|2|1|23|0|0.7774451569016162|0.2419772535641415|2.738208507465149|-0.2909042909289434|1|0|False|1|1
17104|trimethyl-[2-methyl-4-(piperidine-1-carbonyloxy)-5-propan-2-ylphenyl]azanium|Cc1cc(OC(=O)N2CCCCC2)c(C(C)C)cc1[N+](C)(C)C|23|319.46900000000005|4.299820000000004|29.54|2|0|0.631578947368421|3|2|1|23|0|0.7774451569016162|0.2419772535641415|2.738208507465149|-0.2909042909289434|1|0|False|1|1
17105|5-bromo-3-diazenyl-1H-indol-2-ol|N=Nc1c(O)[nH]c2ccc(Br)cc12|13|240.06|3.29847|72.22999999999999|3|3|0.0|1|2|2|13|0|0.6570839098296565|0.439170461165582|3.0419320577011337|-0.2673931167319615|1|0|True|1|1
17107|1,2,4,5-tetrachloro-3-methoxy-6-nitrobenzene|COc1c(Cl)c(Cl)c([N+](=O)[O-])c(Cl)c1Cl|15|290.91700000000003|4.2170000000000005|52.370000000000005|3|0|0.1428571428571428|2|1|1|15|0|0.4654661907787782|0.3070327951913681|2.662127855646021|-0.2729727088109734|1|0|False|1|1
17109|6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one|Cc1ccc2nc3sc(=O)sc3nc2c1|15|234.305|2.5746200000000004|42.85|5|0|0.1|0|3|3|15|0|0.6001151397628296|0.4549398683001437|2.662137769966707|-1.2592572380045866|1|0|False|1|1
17113|2-(benzotriazol-2-yl)-4-methylphenol|Cc1ccc(O)c(-n2nc3ccccc3n2)c1|17|225.25100000000003|2.43452|50.94|4|1|0.0769230769230769|1|3|3|17|0|0.6916097408585499|0.5642276609120832|2.023018858135689|-1.0699307230721116|1|0|False|1|1
17118|1-phenyl-2-(pyrimidin-2-ylamino)ethanol;hydrochloride|OC(CNc1ncccn1)c1ccccc1|16|215.256|1.6221|58.04|4|2|0.1666666666666666|4|2|2|16|2|0.8133332187542796|0.6397650252218228|2.3387428719632712|-0.9975669868703188|1|0|False|1|1
17119|1-phenyl-2-(pyrimidin-2-ylamino)ethanol|OC(CNc1ncccn1)c1ccccc1|16|215.256|1.6221|58.04|4|2|0.1666666666666666|4|2|2|16|2|0.8133332187542796|0.6397650252218228|2.3387428719632712|-0.9975669868703188|1|0|False|1|1
17122|2-[2-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole|c1ccc(-c2nc3ccccc3o2)c(-c2nc3ccccc3o2)c1|24|312.32800000000003|5.303000000000003|52.06|4|0|0.0|2|5|5|24|0|0.4434396785237381|0.4130944969278215|1.973601850689505|-0.6516050763952957|0|0|False|1|1
17123|1-methyl-2-(4-nitrophenoxy)benzene|Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1|17|229.235|3.695520000000003|52.370000000000005|3|0|0.0769230769230769|3|2|2|17|0|0.5952668502550055|0.4384921650801134|1.5677540818405582|-1.1962362123928525|1|0|False|1|1
17125|9-ethenylanthracene|C=Cc1c2ccccc2cc2ccccc12|16|204.272|4.636000000000003|0.0|0|0|0.0|1|3|3|16|0|0.5065791682685755|0.262326292665088|1.886553712664208|0.1514806705406|1|0|False|1|1
17126|1-chloro-4-(4-chlorophenoxy)benzene|Clc1ccc(Oc2ccc(Cl)cc2)cc1|15|239.101|4.785700000000003|9.23|1|0|0.0|2|2|2|15|0|0.7317768570467342|0.1851995762885012|1.2553799143934512|-0.64704065183274|1|0|False|1|1
17127|disodium;4-[2-(4-oxidophenyl)propan-2-yl]phenolate|CC(C)(c1ccc([O-])cc1)c1ccc([O-])cc1|17|226.275|2.1597|46.12|2|0|0.2|2|2|2|17|0|0.7873346061672852|0.3158572014746216|3.3352246587172303|-0.2931787327649941|1|0|False|1|1
17134|4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide|COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC|21|310.33500000000004|0.8768|116.43|7|2|0.1666666666666666|5|2|2|21|0|0.7870878791639985|0.5962216328631353|2.2528399069043186|-1.0825972155942618|1|0|False|1|1
17138|9-benzyl-3-phenyl-9-azabicyclo[3.3.1]nonane|c1ccc(CN2C3CCCC2CC(c2ccccc2)C3)cc1|22|291.43800000000005|4.987300000000005|3.24|1|0|0.4285714285714285|3|4|2|22|4|0.7699871910469122|0.3371090342101945|3.30765983878806|-0.3505712503510546|1|0|False|1|1
17142|1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione|O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1|21|297.267|-2.631899999999997|103.59|9|0|0.75|6|4|1|21|6|0.5320344488195666|0.2599395921245259|3.6919733597881184|-0.2313867267985142|1|0|False|1|1
17147|2-[N-(2-hydroxyethyl)-4-phenyldiazenylanilino]ethanol|OCCN(CCO)c1ccc(N=Nc2ccccc2)cc1|21|285.34700000000004|2.8930000000000007|68.42|5|2|0.25|7|2|2|21|0|0.7685328757015852|0.7686645911539242|2.32469784489623|-0.8803427429862902|1|0|True|1|1
17169|2-chloro-9-hydroxyfluorene-9-carboxylic acid|O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21|18|260.676|2.640900000000001|57.53|2|2|0.0714285714285714|1|3|2|18|2|0.8287293397170179|0.3905666477853546|2.6527191122958875|-0.0365148015996111|1|0|False|1|1
17170|4-[4-(dimethylamino)benzenecarboximidoyl]-N,N-dimethylaniline;hydrochloride|CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1|20|267.376|3.234770000000002|30.330000000000005|3|1|0.2352941176470588|4|2|2|20|0|0.8620350872186727|0.4993171268771846|2.0863314866895664|-0.3810169004477449|1|0|False|1|1
17171|methyl-[6-(methylamino)xanthen-3-ylidene]azanium;chloride|CNc1ccc2cc3ccc(=[NH+]C)cc-3oc2c1|18|239.298|1.1903999999999997|39.14|2|2|0.1333333333333333|1|3|1|18|0|0.626127613716481|0.2402812966010915|3.202803591672388|0.0819743044499611|1|0|False|1|1
17172|N-methyl-6-methyliminoxanthen-3-amine|CN=c1ccc2cc3ccc(NC)cc3oc-2c1|18|238.29|3.109800000000001|37.53|3|1|0.1333333333333333|1|3|1|18|0|0.6613270298467497|0.2952267947214109|2.704219568003749|-0.0862651554146167|1|0|False|1|1
17182|2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol|CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21|30|427.614|3.5519000000000025|39.18|6|1|0.5|9|4|2|30|2|0.6173215847589679|0.6136249947256739|2.909413292468738|-0.8605227595455467|1|0|True|1|1
17188|5,7-dibromo-2-(5,7-dibromo-3-hydroxy-1H-indol-2-yl)indol-3-one|O=C1C(c2[nH]c3c(Br)cc(Br)cc3c2O)=Nc2c(Br)cc(Br)cc21|24|577.8520000000001|6.240600000000002|65.45|3|2|0.0|1|4|3|24|0|0.3596333496980305|0.6211245718910162|3.349673363430578|0.3358547352241792|0|1|False|1|1
17189|1,4-bis(methylamino)anthracene-9,10-dione|CNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O|20|266.3|2.5454000000000008|58.2|4|2|0.125|2|3|2|20|0|0.7480871480059955|0.6016886933329599|2.1784020591277|0.01612001380037|1|0|True|1|1
17190|1,4,5,8-tetraaminoanthracene-9,10-dione|Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O|20|268.276|0.7908000000000002|138.22|6|4|0.0|0|3|2|20|0|0.4444898225677832|0.3258070638247199|2.3494280136902645|0.177327283102865|0|0|True|1|1
17191|1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione|CNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O|22|296.3260000000001|1.9079|78.43|5|3|0.1764705882352941|4|3|2|22|0|0.6852237901719327|0.6783764260298647|2.237159089196682|-0.0371010044334818|1|0|True|1|1
17192|bis(2-chloroethyl)-methylazanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
17194|1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine|FC(F)(F)c1ccccc1CNCC12CCC(CNCc3ccccc3C(F)(F)F)(CC1)CC2|34|484.5280000000002|6.944200000000005|24.06|2|2|0.5384615384615384|8|5|2|34|0|0.3966367349670195|0.4543477247333202|3.555436038451316|-0.4731597388229589|0|0|False|1|1
17197|1,1-dioxo-1,2-benzothiazol-3-olate;2-dodecylisoquinolin-2-ium|CCCCCCCCCCCC[n+]1ccc2ccccc2c1|22|298.494|6.048200000000007|3.88|0|0|0.5714285714285714|11|2|2|22|0|0.3511065292456069|0.2466259111450952|2.210640990322851|0.0420194161135727|0|0|False|1|1
17201|4-[3-(4-aminophenoxy)phenoxy]aniline|Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1|22|292.338|4.435600000000002|70.5|4|2|0.0|4|3|3|22|0|0.6975113031674695|0.8034744151668175|1.7196184730914563|-0.3069367287549909|1|0|True|1|1
17202|1-phenyl-2-piperidin-1-ylethanol|OC(CN1CCCCC1)c1ccccc1|15|205.301|2.2059|23.47|2|1|0.5384615384615384|3|2|1|15|2|0.817457623684405|0.2392562229946911|2.0856812946183805|-0.8470378784525465|1|0|False|1|1
17204|N,N-diethyl-4-phenyldiazenylaniline|CCN(CC)c1ccc(N=Nc2ccccc2)cc1|19|253.349|4.948200000000004|27.96|3|0|0.25|5|2|2|19|0|0.6928518568860759|0.4162584500958107|2.1088735589091314|-1.1593467775587318|1|0|True|1|1
17210|4-phenyldiazenylbenzenesulfonic acid|O=S(=O)(O)c1ccc(N=Nc2ccccc2)cc1|18|262.29|3.348700000000002|79.09|4|1|0.0|3|2|2|18|0|0.6800543317514728|0.6620730887430643|2.081497778933091|-0.7671945545416111|1|0|True|1|1
17222|(4-nitrophenyl)-phenyldiazene|O=[N+]([O-])c1ccc(N=Nc2ccccc2)cc1|17|227.22300000000004|4.010200000000002|67.86|4|0|0.0|3|2|2|17|0|0.4512487323894265|0.5329124308302672|2.014843975875092|-1.1989955702967643|1|0|True|1|1
17224|4-[(4-aminophenyl)diazenyl]benzenesulfonic acid|Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1|19|277.305|2.930900000000001|105.11|5|2|0.0|3|2|2|19|0|0.5107735424987451|0.6795459236504435|2.26612876935906|-0.6056460875263527|1|0|True|1|1
17225|N,N-dimethyl-4-[(4-nitrophenyl)diazenyl]aniline|CN(C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1|20|270.292|4.076200000000003|71.1|5|0|0.1428571428571428|4|2|2|20|0|0.4771846266405664|0.6123282490974519|2.216370190995832|-1.3157133894968902|1|0|True|1|1
17226|4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc(Cl)cc2)cc1|18|259.74|4.821400000000003|27.96|3|0|0.1428571428571428|3|2|2|18|0|0.7263518288612854|0.387799863651141|2.08107967938558|-1.2008883849906615|1|0|True|1|1
17227|2,5-bis(4-methylphenyl)-1,3,4-oxadiazole|Cc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1|19|250.30100000000004|4.0204400000000025|38.92|3|0|0.125|2|3|3|19|0|0.6891414973221416|0.4236699887901047|1.6695980344336083|-0.8068684131933631|1|0|False|1|1
17231|4-octoxybenzoic acid|CCCCCCCCOc1ccc(C(=O)O)cc1|18|250.338|4.124100000000003|46.53|2|1|0.5333333333333333|9|1|1|18|0|0.670349675493686|0.2807122184300328|1.5283222133222305|-0.1800379133606944|1|0|False|1|1
17245|2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol|CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCO)cc1|33|470.6470000000004|3.8545000000000025|75.61000000000001|7|1|0.7692307692307693|20|1|1|33|0|0.2901328534819842|0.3834881200901402|2.6080527258744866|-0.4959249198632391|1|0|False|1|1
17247|2-chloro-3,5-dinitrobenzoic acid|O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl|16|246.562|1.8546|123.58|5|1|0.0|3|1|1|16|0|0.6409265310610169|0.43402366755935|2.23981939467291|-1.0790212623541124|1|0|False|1|1
17253|benzo[a]anthracene-7,12-dione|O=C1c2ccccc2C(=O)c2c1ccc1ccccc21|20|258.276|3.6152000000000015|34.14|2|0|0.0|0|4|3|20|0|0.4825261754411363|0.3007371415819906|1.7695457688662373|0.385720900653335|1|0|True|1|1
17260|2-[5,6-dichloro-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]ethyl-dimethylazanium;chloride|CCOc1ccc(Cc2nc3cc(Cl)c(Cl)cc3n2CC[NH+](C)C)cc1|26|393.33800000000014|3.4771000000000027|31.49|3|1|0.35|7|3|3|26|0|0.6666571491237736|0.6456407740293233|2.9556568867239346|-1.228229473306727|1|0|False|1|1
17261|2-[5,6-dichloro-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-dimethylethanamine|CCOc1ccc(Cc2nc3cc(Cl)c(Cl)cc3n2CCN(C)C)cc1|26|392.33000000000015|4.894200000000005|30.29|4|0|0.35|7|3|3|26|0|0.5733934380589675|0.6241855189312467|2.2045523556385813|-1.586787745275727|1|0|False|1|1
17270|N-(7-fluoro-9H-fluoren-2-yl)-N-hydroxyacetamide|CC(=O)N(O)c1ccc2c(c1)Cc1cc(F)ccc1-2|19|257.26399999999995|3.139000000000001|40.540000000000006|2|1|0.1333333333333333|1|3|2|19|0|0.5371377333258011|0.3542346120366256|2.489433268633372|-0.6205587794046683|1|0|False|1|1
17272|N-hydroxy-N-naphthalen-2-ylacetamide|CC(=O)N(O)c1ccc2ccccc2c1|15|201.225|2.581900000000001|40.540000000000006|2|1|0.0833333333333333|1|2|2|15|0|0.568690699900492|0.3325332891736076|2.085050701221501|-0.2962822112437532|1|0|False|1|1
17275|N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline;hydrochloride|c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1|20|265.36|2.6949000000000014|27.63|3|1|0.2352941176470588|5|3|2|20|0|0.8998200956985529|0.4973707984356298|2.2380127184683616|-0.671285081803655|1|0|False|1|1
17279|phenanthrene-9-carbonitrile|N#Cc1cc2ccccc2c2ccccc12|16|203.244|3.8646800000000017|23.79|1|0|0.0|0|3|3|16|0|0.5087183503137028|0.217816224527532|1.7431399647100356|-0.7012013232698999|1|0|False|1|1
17286|5-chloro-2-nitrobenzoic acid|O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]|13|201.565|1.9464000000000004|80.44|3|1|0.0|2|1|1|13|0|0.585764651799086|0.3453487322094821|1.781110338244119|-1.5227466410619852|1|0|False|1|1
17287|2-chloro-5-nitrobenzoic acid|O=C(O)c1cc([N+](=O)[O-])ccc1Cl|13|201.565|1.9464|80.44|3|1|0.0|2|1|1|13|0|0.585764651799086|0.3453487322094821|1.7194420124522658|-1.7673069158862154|1|0|False|1|1
17300|2-chloro-9H-fluorene|Clc1ccc2c(c1)Cc1ccccc1-2|14|200.668|3.911200000000002|0.0|0|0|0.0769230769230769|0|3|2|14|0|0.5162793107910374|0.2276003962264158|1.718858446855366|-0.6606089075330001|1|0|False|1|1
17319|4-ethyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1H-pyrazol-3-one|CCc1c(-c2ccccc2)[nH]n(C2CCN(C)CC2)c1=O|21|285.391|2.6725000000000003|41.03|3|1|0.4705882352941176|3|3|2|21|0|0.9416842272998112|0.5187245502910962|2.534284389662938|-0.527157779056181|1|0|False|1|1
17328|2-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid|Cc1nc2ccccc2c(=O)n1-c1ccccc1C(=O)O|21|280.283|2.39232|72.19|4|1|0.0625|2|3|3|21|0|0.781972006410476|0.6806927442547858|1.8651878186068755|-0.8451740058450189|1|0|False|1|1
17329|6-heptadecyl-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCCCCCCCc1nc(N)nc(N)n1|25|349.567|5.449900000000003|90.71|5|2|0.85|16|1|1|25|0|0.3871621346287969|0.4304038274862463|2.136614671285184|-0.349855739928856|0|0|False|1|1
17331|N-(3,4-dichlorophenyl)hexanamide|CCCCCC(=O)Nc1ccc(Cl)c(Cl)c1|16|260.164|4.512200000000004|29.1|1|1|0.4166666666666667|5|1|1|16|0|0.7749983592713812|0.2430457166646667|1.526344279544135|-1.51099752597305|1|0|False|1|1
17341|3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid|O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12|28|394.4080000000001|5.066300000000003|119.55|6|3|0.0|3|4|4|28|0|0.3310750199748973|0.6101612245282004|2.615561585558476|-0.1425033000454678|0|0|True|1|1
17342|1,2,3-trichloro-4,5,6-trimethoxybenzene|COc1c(Cl)c(Cl)c(Cl)c(OC)c1OC|15|271.52700000000004|3.672600000000002|27.69|3|0|0.3333333333333333|3|1|1|15|0|0.785108806773694|0.2766910343160013|2.2710066929815884|0.2046786394384|1|0|False|1|1
17343|2,3,4,5-tetrachloro-6-methoxyphenol|COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl|13|261.919|4.014400000000001|29.46|2|1|0.1428571428571428|1|1|1|13|0|0.6114068962724579|0.2332183372073649|2.5685754143444903|0.5748645481678463|1|0|False|1|1
17344|3,4,5-trichloro-2,6-dimethoxyphenol|COc1c(O)c(OC)c(Cl)c(Cl)c1Cl|14|257.5|3.369600000000001|38.69|3|1|0.25|2|1|1|14|0|0.8256821578732778|0.3261800047489039|2.5697536626152147|0.4962653162504287|1|0|False|1|1
17348|1,2,3,4,5-pentachloro-6-phenylbenzene|Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.4078437163331891|0.2688858291871013|2.0123993687435604|-0.2955943212228471|0|0|False|1|1
17353|[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone|CCCCC(CC)COc1ccc(C(=O)c2ccccc2)c(O)c1|24|326.43600000000004|5.218400000000005|46.53|3|1|0.3809523809523809|9|2|2|24|2|0.6427316829216962|0.5271831040170866|2.4543125717419567|0.1425945414591762|0|0|False|1|1
17360|triethyl-[2-[4-(2-phenylethenyl)phenoxy]ethyl]azanium;iodide|CC[N+](CC)(CC)CCOc1ccc(C=Cc2ccccc2)cc1|24|324.488|5.112300000000006|9.23|1|0|0.3636363636363636|9|2|2|24|0|0.4597720595735831|0.2049431712040854|2.335313071548546|-0.1213887515058541|0|0|False|1|1
17361|triethyl-[2-[4-(2-phenylethenyl)phenoxy]ethyl]azanium|CC[N+](CC)(CC)CCOc1ccc(C=Cc2ccccc2)cc1|24|324.488|5.112300000000006|9.23|1|0|0.3636363636363636|9|2|2|24|0|0.4597720595735831|0.2049431712040854|2.335313071548546|-0.1213887515058541|0|0|False|1|1
17362|7-phenyl-6,8-dioxa-2-thiaspiro[3.5]nonane|c1ccc(C2OCC3(CO2)CSC3)cc1|15|222.309|2.4652000000000003|18.46|3|0|0.5|1|3|1|15|0|0.7269526467928794|0.205498722899606|3.254092133779219|0.2198336133493267|1|0|False|1|1
17366|3-(4-carboxy-2-methoxyphenoxy)-4-hydroxy-5-methoxybenzoic acid|COc1cc(C(=O)O)ccc1Oc1cc(C(=O)O)cc(OC)c1O|24|334.2800000000001|2.598100000000001|122.52000000000002|6|3|0.125|6|2|2|24|0|0.7364858572946117|0.6371325694342811|2.002752567303629|0.3454083528355916|1|0|False|1|1
17370|N,N-diethyl-2-(6-fluoro-1H-indol-3-yl)ethanamine;hydrochloride|CCN(CC)CCc1c[nH]c2cc(F)ccc12|17|234.318|3.191300000000002|19.03|1|1|0.4285714285714285|5|2|2|17|0|0.8414363398353626|0.3028175637424936|2.094040620302096|-1.203719418784884|1|0|False|1|1
17371|N,N-diethyl-2-(6-fluoro-1H-indol-3-yl)ethanamine|CCN(CC)CCc1c[nH]c2cc(F)ccc12|17|234.318|3.191300000000002|19.03|1|1|0.4285714285714285|5|2|2|17|0|0.8414363398353626|0.3028175637424936|2.094040620302096|-1.203719418784884|1|0|False|1|1
17373|2,2,2-trichloro-N-phenylacetamide|O=C(Nc1ccccc1)C(Cl)(Cl)Cl|13|238.501|2.995300000000001|29.1|1|1|0.125|1|1|1|13|0|0.748886299262594|0.1883688474144954|1.847808541217617|-1.315138019185769|1|0|False|1|1
17374|N-(4-bromophenyl)-2-chloroacetamide|O=C(CCl)Nc1ccc(Br)cc1|12|248.507|2.6264000000000003|29.1|1|1|0.125|2|1|1|12|0|0.8011044768869664|0.2037555740923494|1.625306596372873|-1.7605088383980831|1|0|False|1|1
17375|[12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol|OCc1c2ccccc2c(CO)c2c1ccc1ccccc12|22|288.346|4.1308000000000025|40.46|2|2|0.1|2|4|4|22|0|0.4298897062989928|0.3896807826671424|2.2111488379559887|0.3488678112280728|1|0|False|1|1
17382|2-(2,4-dichlorophenoxy)-2-oxoethanolate;tris(1-hydroxyethyl)azanium|O=C(C[O-])Oc1ccc(Cl)cc1Cl|13|220.031|1.2591|49.36|3|0|0.125|2|1|1|13|0|0.5563347726783636|0.2724188492702027|2.51931535440443|-1.1892456410262076|1|0|False|1|1
17391|6-chloro-2-N,4-N-bis(4-chlorophenyl)-1,3,5-triazine-2,4-diamine|Clc1ccc(Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1|23|366.63900000000007|5.319000000000003|62.73|5|2|0.0|4|3|3|23|0|0.6541137704962439|0.8831504081246859|1.930679461823399|-0.9946198620726|0|0|False|1|1
17392|2-[2-[benzyl(methyl)amino]ethyl]-3-methyl-2-naphthalen-1-ylbutanenitrile|CC(C)C(C#N)(CCN(C)Cc1ccccc1)c1cccc2ccccc12|27|356.5130000000001|5.779280000000005|27.03|2|0|0.32|7|3|3|27|2|0.5364200690178389|0.4141379139166928|2.746046615174963|-0.6568877599920998|0|0|False|1|1
17393|4-[ethyl(methyl)amino]-2-naphthalen-1-ylbutanenitrile|CCN(C)CCC(C#N)c1cccc2ccccc12|19|252.361|3.788780000000002|27.03|2|0|0.3529411764705882|5|2|2|19|2|0.8092010648698755|0.3361114636387369|2.7936673990592613|-1.016615725658663|1|0|False|1|1
17394|2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanenitrile|CCN(CC)CCC(C#N)(c1cccc2ccccc12)C(C)C|23|308.4690000000001|4.989080000000005|27.03|2|0|0.4761904761904761|7|2|2|23|2|0.7202814219256134|0.359867215103544|2.875282507354731|-0.5351787843407696|1|0|False|1|1
17395|4-(diethylamino)-2-naphthalen-1-ylbutanenitrile|CCN(CC)CCC(C#N)c1cccc2ccccc12|20|266.38800000000003|4.178880000000004|27.03|2|0|0.3888888888888889|6|2|2|20|2|0.7839684657774326|0.3444854698737133|2.7491670444484484|-0.90420382095703|1|0|False|1|1
17396|4-morpholin-4-yl-2-naphthalen-1-ylbutanenitrile|N#CC(CCN1CCOCC1)c1cccc2ccccc12|21|280.37100000000004|3.169280000000001|36.260000000000005|3|0|0.3888888888888889|4|3|2|21|2|0.8627831872466618|0.4436031359780957|2.7106633166617016|-1.1604646320034668|1|0|False|1|1
17397|3-methyl-2-naphthalen-1-yl-2-(2-piperidin-1-ylethyl)butanenitrile|CC(C)C(C#N)(CCN1CCCCC1)c1cccc2ccccc12|24|320.48|5.133180000000006|27.03|2|0|0.5|5|3|2|24|2|0.7630517700847643|0.3620356694518561|2.8018255070164013|-0.5593626106992833|0|0|False|1|1
17398|4-(dimethylamino)-2-methyl-2-naphthalen-1-ylbutanenitrile|CN(C)CCC(C)(C#N)c1cccc2ccccc12|19|252.361|3.5727800000000025|27.03|2|0|0.3529411764705882|4|2|2|19|2|0.8313909014152091|0.3277041049836673|2.8171871378110733|-0.624720898668221|1|0|False|1|1
17404|3,5-dibromo-2-hydroxy-N-phenylbenzamide|O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O|18|371.028|4.169500000000002|49.33|2|2|0.0|2|2|2|18|0|0.8329225899577208|0.4559242253642858|1.794924964453454|-1.033030916940444|1|0|False|1|1
17405|N-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]acetamide|CC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])o2)s1|17|254.227|1.6646999999999996|111.16|7|1|0.125|3|2|2|17|0|0.6581678243782169|0.5276733050847547|2.517476074475581|-2.461991764476182|1|0|False|1|1
17407|[4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-phenylazanium;chloride|CN(C)c1ccc(C(=C2C=CC(=[NH+]c3ccccc3)c3ccccc32)c2ccc(N(C)C)cc2)cc1|36|470.6400000000002|5.548900000000005|20.450000000000003|2|1|0.1212121212121212|5|5|4|36|0|0.4128294084540826|0.4371872965223096|3.174717908279871|-0.2007053476411111|0|0|True|1|1
17408|4-[[4-(dimethylamino)phenyl]-(4-phenyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline|CN(C)c1ccc(C(=C2C=CC(=Nc3ccccc3)c3ccccc32)c2ccc(N(C)C)cc2)cc1|36|469.6320000000002|7.468300000000008|18.84|3|0|0.1212121212121212|5|5|4|36|0|0.3018812059749191|0.4331493260240126|2.654844091711823|-0.4068890366412499|0|0|True|1|1
17409|disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate|Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O|38|580.5740000000004|0.9424000000000008|229.95999999999995|13|2|0.0909090909090909|8|4|3|38|0|0.168023890303979|0.4382832974170121|3.277257699523119|-0.6928035517922028|0|0|True|1|1
17411|5-oxa-10-azatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,13(17),14-tetraen-4-one|O=C1C=C2c3cccc4c3N(CC4)CCC2CO1|18|241.2899999999999|2.0092|29.540000000000003|3|0|0.4|0|4|1|18|2|0.6506836972434411|0.2217311878940168|3.283373068754525|0.6339063331207222|1|0|False|1|1
17413|5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid|Cc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O|23|316.309|2.701840000000001|115.06|4|4|0.1764705882352941|4|2|2|23|0|0.6891353951448892|0.4949595252527819|2.321131197942309|0.1161644310157565|1|0|False|1|1
17414|4-[(4-nitrophenyl)diazenyl]-N-phenylaniline|O=[N+]([O-])c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1|24|318.33600000000007|5.753800000000004|79.89|5|1|0.0|5|3|3|24|0|0.3690566845360188|0.8668835322019716|2.05911082596804|-1.15231424462725|0|0|True|1|1
17428|2-ethylsulfonyl-1,3-benzothiazole|CCS(=O)(=O)c1nc2ccccc2s1|14|227.31000000000003|2.0899|47.03|4|0|0.2222222222222222|2|2|2|14|0|0.7888845541654562|0.4518270129194244|2.140004846047168|-2.212231834740057|1|0|False|1|1
17430|4-[(4-methoxyphenyl)diazenyl]aniline|COc1ccc(N=Nc2ccc(N)cc2)cc1|17|227.267|3.692800000000001|59.97|4|1|0.0769230769230769|3|2|2|17|0|0.6416510035182101|0.6237288709094548|2.020981495498328|-0.4750579450343882|1|0|True|1|1
17432|5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole|CCOc1nc(C(Cl)(Cl)Cl)ns1|12|247.534|2.7635000000000005|35.010000000000005|4|0|0.6|2|1|1|12|0|0.7539422010405088|0.3050209857522851|3.264983869100144|-1.564985363214558|1|0|False|1|1
17447|1-(2-phenylethyl)-2-(1-phenylpropan-2-yl)hydrazine|CC(Cc1ccccc1)NNCCc1ccccc1|19|254.377|2.954500000000001|24.06|2|2|0.2941176470588235|7|2|2|19|2|0.5861744890552357|0.3970951853362999|2.377395970487832|-0.3540398165248632|1|0|False|1|1
17454|2-methylbenzo[c]phenanthrene|Cc1ccc2ccc3ccc4ccccc4c3c2c1|19|242.321|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.701348119348694|-0.1193525682887999|0|0|False|1|1
17456|2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1|24|361.91800000000006|3.920200000000004|26.56|3|1|0.3157894736842105|7|3|3|24|0|0.6900052782055301|0.6058765556823206|3.0362695932876766|-1.594619942777871|1|0|False|1|1
17457|2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine|CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1|24|360.91|5.337300000000004|25.36|4|0|0.3157894736842105|7|3|3|24|0|0.5684587124417606|0.5837435973164734|2.06497795449169|-2.120009723268288|0|0|False|1|1
17459|5-(4-nitrophenyl)penta-2,4-dienal|O=CC=CC=Cc1ccc([N+](=O)[O-])cc1|15|203.197|2.3631|60.21|3|0|0.0|4|1|1|15|0|0.2479400327402379|0.3249465640065319|2.4300770748478726|0.1572573456176667|1|0|False|1|1
17471|1-[4-(4-acetylphenoxy)phenyl]ethanone|CC(=O)c1ccc(Oc2ccc(C(C)=O)cc2)cc1|19|254.285|3.8841000000000014|43.370000000000005|3|0|0.125|4|2|2|19|0|0.777396698186169|0.4530591494164139|1.5154686822763317|-0.3333675306286842|1|0|False|1|1
17474|N-(4-bromophenyl)formamide|O=CNc1ccc(Br)cc1|10|200.035|2.0174|29.1|1|1|0.0|2|1|1|10|0|0.7265660829984282|0.1923954485281283|1.911100135906283|-0.87684531698154|1|0|False|1|1
17480|N-[2-(diethylamino)ethyl]-2,2-diphenylacetamide|CCN(CC)CCNC(=O)C(c1ccccc1)c1ccccc1|23|310.44100000000003|3.2765000000000013|32.34|2|1|0.35|8|2|2|23|0|0.8113573865818559|0.4322432328016558|1.8858348778689376|-1.0878507216622086|1|0|False|1|1
17482|diethyl-[2-[2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1ccccc1-n1c(C)nc2ccccc2c1=O|28|380.4680000000001|1.77562|65.63|5|1|0.3181818181818182|7|3|3|28|0|0.6347830903593441|0.8978269978789715|3.027819423922643|-0.7205759506848535|1|0|False|1|1
17484|diethyl-[2-[3-methyl-2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1cccc(C)c1-n1c(C)nc2ccccc2c1=O|29|394.4950000000002|2.0840400000000003|65.63|5|1|0.3478260869565217|7|3|3|29|0|0.6234307066094618|0.9118914121433536|3.1750033830596864|-0.7414276448967206|1|0|False|1|1
17486|diethyl-[2-[4-methyl-2-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(C)cc1-n1c(C)nc2ccccc2c1=O|29|394.4950000000002|2.08404|65.63|5|1|0.3478260869565217|7|3|3|29|0|0.6234307066094618|0.9118914121433536|3.102011930068233|-0.8288772115154448|1|0|False|1|1
17492|N-butyl-2-[[2-(butylcarbamoyl)phenyl]disulfanyl]benzamide|CCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCC|28|416.6120000000002|5.545800000000005|58.2|4|2|0.3636363636363636|11|2|2|28|0|0.3726007135433191|0.6087564075425295|2.2204571600472782|-0.6657553163801355|0|0|False|1|1
17494|N-(2,5-dichlorophenyl)acetamide|CC(=O)Nc1cc(Cl)ccc1Cl|12|204.056|2.9518000000000004|29.1|1|1|0.125|1|1|1|12|0|0.7479286863498645|0.1818465450723042|1.5102694460232229|-2.127205933590484|1|0|False|1|1
17501|4-[(4-hydroxyphenyl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1|19|278.289|3.0543000000000013|99.32|5|2|0.0|3|2|2|19|0|0.6652838044274448|0.6888236031151176|2.236798435541933|-0.3697930575234737|1|0|True|1|1
17510|2-(3-morpholin-4-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|OC1(CCCN2CCOCC2)c2ccccc2CCc2ccccc21|25|337.4630000000001|3.133500000000001|32.7|3|1|0.4545454545454545|4|4|2|25|0|0.9303025286706588|0.5470488300401928|2.3650387621641684|-0.357250956674884|1|0|False|1|1
17511|2-[3-(dimethylamino)-2-methylpropyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|CC(CN(C)C)CC1(O)c2ccccc2CCc2ccccc21|23|309.45300000000003|3.608900000000003|23.47|2|1|0.4285714285714285|4|3|2|23|2|0.9324291491666304|0.4026334873538013|2.96165065454408|0.0291507768804173|1|0|False|1|1
17513|5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide|NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N|18|258.23400000000004|-2.8243|156.85000000000002|8|5|0.5555555555555556|3|2|1|18|8|0.3908498923708794|0.1443899955323783|3.709542162764864|0.8286879931867945|0|0|False|1|1
17518|1,3,5-trichloro-2,4,6-trinitrobenzene|O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl|18|316.44000000000005|3.3714000000000004|129.42000000000002|6|0|0.0|3|1|1|18|0|0.6203393601159057|0.3669029917388312|2.766871591028212|-0.5074824230639332|1|0|False|1|1
17522|4-dimethoxyphosphinothioyloxybenzonitrile|COP(=S)(OC)Oc1ccc(C#N)cc1|15|243.224|2.4543800000000005|51.48|5|0|0.2222222222222222|4|1|1|15|0|0.7600980515891553|0.394675954997951|2.614201411486844|-0.58702588380466|1|0|False|1|1
17531|3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one|CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O|21|345.3860000000001|2.779700000000001|66.24000000000001|8|0|0.4166666666666667|7|2|2|21|0|0.7149051868740919|0.4903524834876945|2.846537492661636|-1.2311460312866|1|0|False|1|1
17532|1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethyl]benzene|ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1|17|285.601|5.364100000000003|0.0|0|0|0.1428571428571428|3|2|2|17|0|0.6656079672251568|0.3010350276276559|1.8400069664559413|-0.3978663743365941|0|0|False|1|1
17533|2,2-bis(4-chlorophenyl)ethanol|OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1|17|267.155|4.117600000000002|20.23|1|1|0.1428571428571428|3|2|2|17|0|0.8864848760033006|0.2949778688119154|1.7433002356867089|-0.2611216617721823|1|0|False|1|1
17534|chrysen-6-amine|Nc1cc2c3ccccc3ccc2c2ccccc12|19|243.309|4.728400000000002|26.02|1|1|0.0|0|4|4|19|0|0.3504997928994648|0.2451324821210265|1.775875042425616|-0.0500409885522105|1|0|False|1|1
17535|1-(3,4-dichlorophenyl)propan-2-amine|CC(N)Cc1ccc(Cl)c(Cl)c1|12|204.1|2.8831000000000007|26.02|1|1|0.3333333333333333|2|1|1|12|2|0.786899721292995|0.1901602169686214|2.221297997711812|-0.606813340089675|1|0|False|1|1
17536|4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one|CC(C)(O)C(O)COc1c2ccoc2cc2oc(=O)ccc12|22|304.298|2.0498|93.04|6|2|0.3125|4|3|3|22|2|0.7165690248668412|0.7674394311454362|3.234339921170428|1.5580973253453143|1|0|False|1|1
17549|2-[(4-nitrobenzoyl)amino]acetic acid|O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1|16|224.172|0.4092|109.54000000000002|4|2|0.1111111111111111|4|1|1|16|0|0.5680922534735211|0.4383185181196983|1.6618132338456473|-1.2191389298575002|1|0|False|1|1
17550|1-[(2-methylphenyl)diazenyl]naphthalen-2-ol|Cc1ccccc1N=Nc1c(O)ccc2ccccc12|20|262.31200000000007|5.269220000000004|44.95|3|1|0.0588235294117647|2|3|3|20|0|0.6280993481969629|0.5315685594989483|2.177052400165973|-0.45649126312895|0|0|True|1|1
17553|2-(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid|O=C(O)Cc1cc(I)c(O)c([N+](=O)[O-])c1|15|323.04200000000003|1.5321|100.67|4|2|0.125|3|1|1|15|0|0.4990474317275133|0.4824505564704511|2.41825027856723|-0.5947759767308667|1|0|False|1|1
17558|2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine|CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1|35|478.6330000000004|5.0076000000000045|52.190000000000005|6|1|0.5172413793103449|7|5|2|35|4|0.5650184028299399|0.7823311251427554|3.6530179539396297|0.7038940731494684|0|1|False|1|1
17560|ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium|CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1|51|749.9090000000004|6.054700000000006|169.36|7|3|0.1621621621621621|12|5|4|51|0|0.1144641548407726|0.3135706124272281|3.451572955872477|-0.6716497279643314|0|1|True|1|1
17561|1,2-diphenylpyrazolidine-3,5-dione|O=C1CC(=O)N(c2ccccc2)N1c1ccccc1|19|252.273|2.3715|40.620000000000005|2|0|0.0666666666666666|2|3|2|19|0|0.7697950099081134|0.3151021847583122|2.2294282442238185|-0.3197909284558421|1|0|True|1|1
17562|2-chloro-N-[4-[(2-chloroacetyl)amino]phenyl]acetamide|O=C(CCl)Nc1ccc(NC(=O)CCl)cc1|16|261.108|2.0412|58.2|2|2|0.2|4|1|1|16|0|0.8146374211619839|0.3363007148919539|1.785563160663017|-1.0703980739429375|1|0|False|1|1
17566|7-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-1,3-disulfonic acid|O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1|31|488.4770000000002|2.7009000000000007|208.06|9|4|0.0|5|3|3|31|0|0.3046094082644526|0.2983041920670414|2.886103703602398|-0.415769672984842|0|0|True|1|1
17570|4-(4-hydroxyphenyl)sulfanylphenol|Oc1ccc(Sc2ccc(O)cc2)cc1|15|218.27700000000004|3.249000000000001|40.46|3|2|0.0|2|2|2|15|0|0.8124860151805724|0.4532053331187094|1.8001713276313769|-0.2215765373954066|1|0|False|1|1
17574|4-[4-[acetyl(methyl)amino]anilino]-1-amino-9,10-dioxoanthracene-2-sulfonic acid|CC(=O)N(C)c1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1|33|465.48700000000025|3.0172000000000017|146.87|7|3|0.0869565217391304|4|4|3|33|0|0.3077971023100996|0.6169539440287575|2.5805595069365808|-0.6793051238195|1|0|True|1|1
17577|2,3,4-trichloro-6-methoxyphenol|COc1cc(Cl)c(Cl)c(Cl)c1O|12|227.474|3.361|29.46|2|1|0.1428571428571428|1|1|1|12|0|0.7455796887989609|0.2243540842132961|2.181521214013298|-0.0780473502005499|1|0|False|1|1
17578|2,6-ditert-butyl-4-phenylphenol|CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)c1O|21|282.427|5.654200000000005|20.23|1|1|0.4|1|2|2|21|0|0.7157891035105259|0.2587003443133737|1.956160653399204|0.0243238732735428|0|0|False|1|1
17579|2-diethoxyphosphinothioyloxybenzo[de]isoquinoline-1,3-dione|CCOP(=S)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O|24|365.3470000000001|3.664900000000003|65.07|6|0|0.25|6|3|2|24|0|0.5749341206806747|0.6450284950653471|2.8429650657581007|-0.1303696102990124|1|0|False|1|1
17580|3-(dimethoxyphosphinothioylsulfanylmethyl)-5-ethoxy-1,3,4-thiadiazol-2-one|CCOc1nn(CSP(=S)(OC)OC)c(=O)s1|17|316.36600000000004|1.9115|62.580000000000005|9|0|0.7142857142857143|7|1|1|17|0|0.7120255028205709|0.2914676564011055|3.858629458094736|-1.0284208977499176|1|0|False|1|1
17581|1,4-dichloro-2,5-dimethoxybenzene|COc1cc(Cl)c(OC)cc1Cl|12|207.056|3.010600000000002|18.46|2|0|0.25|2|1|1|12|0|0.7414561071184836|0.1780400394274763|1.6377665614078385|-0.6805657321710501|1|0|False|1|1
17582|1-chloro-2,3,4-trimethoxybenzene|COc1ccc(Cl)c(OC)c1OC|13|202.637|2.3658|27.69|3|0|0.3333333333333333|3|1|1|13|0|0.7533662554489677|0.255027461965701|1.7408727170417944|-0.3013726310588154|1|0|False|1|1
17584|1,2,4-trichloro-3,5-dinitrobenzene|O=[N+]([O-])c1cc(Cl)c(Cl)c([N+](=O)[O-])c1Cl|15|271.443|3.4632000000000005|86.28|4|0|0.0|2|1|1|15|0|0.4679678210447542|0.3654590155907911|2.579207612731043|-0.9173908978636668|1|0|False|1|1
17591|3,3-bis(4-aminophenyl)butan-2-one|CC(=O)C(C)(c1ccc(N)cc1)c1ccc(N)cc1|19|254.333|2.7460000000000004|69.11|3|2|0.1875|3|2|2|19|0|0.8273815089393223|0.5675982460070065|2.3378202452996657|-0.0106722557788684|1|0|True|1|1
17594|N-[4-(4-aminophenoxy)phenyl]acetamide|CC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1|18|242.278|3.0195000000000007|64.35|3|2|0.0714285714285714|3|2|2|18|0|0.8129811262092046|0.5570509279436064|1.557855244996441|-0.8339655984037498|1|0|True|1|1
17597|2-[[2-[2-[diethyl-[(2-fluorophenyl)methyl]azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-[(2-fluorophenyl)methyl]azanium;diiodide|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1F)Cc1ccccc1F|36|504.6660000000002|3.610600000000004|58.2|2|2|0.5|14|2|2|36|0|0.3051236488233272|0.4346194134453883|3.157916963870973|-0.5519407622565055|0|0|False|1|1
17598|2-[[2-[2-[diethyl-[(2-fluorophenyl)methyl]azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-[(2-fluorophenyl)methyl]azanium|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1F)Cc1ccccc1F|36|504.6660000000002|3.610600000000004|58.2|2|2|0.5|14|2|2|36|0|0.3051236488233272|0.4346194134453883|3.157916963870973|-0.5519407622565055|0|0|False|1|1
17599|fluoranthen-3-amine|Nc1ccc2c3c(cccc13)-c1ccccc1-2|17|217.271|4.069400000000002|26.02|1|1|0.0|0|4|3|17|0|0.4413478987641275|0.2689308331076336|1.8683991972251728|-0.130293999532447|1|0|False|1|1
17605|2-[(2-bromophenyl)methylidene]propanedinitrile|N#CC(C#N)=Cc1ccccc1Br|13|233.068|2.8796600000000003|47.58|2|0|0.0|1|1|1|13|0|0.6998096943967902|0.2129680170436329|2.5523359038549795|-1.2371405790567764|1|0|True|1|1
17620|4-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)but-2-ynyl-diethylazanium;chloride|CC[NH+](CC)CC#CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O|28|376.4800000000001|1.4101000000000008|53.85|2|2|0.3043478260869565|6|3|2|28|0|0.5917181796848627|0.5364528955604781|3.361837160047279|-0.5956675839602248|1|0|False|1|1
17621|3-[4-(diethylamino)but-2-ynyl]-5,5-diphenylimidazolidine-2,4-dione|CCN(CC)CC#CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O|28|375.4720000000001|2.8272000000000013|52.65|3|1|0.3043478260869565|6|3|2|28|0|0.6239853731359811|0.6585267268218857|2.638046775431894|-0.935348737553832|1|0|False|1|1
17628|dodecan-2-ylbenzene|CCCCCCCCCCC(C)c1ccccc1|18|246.438|6.320900000000006|0.0|0|0|0.6666666666666666|10|1|1|18|2|0.4236166358192422|0.1700076720708886|2.0936457158461845|0.2527853062787333|0|0|False|1|1
17629|dodecan-6-ylbenzene|CCCCCCC(CCCCC)c1ccccc1|18|246.438|6.320900000000006|0.0|0|0|0.6666666666666666|10|1|1|18|2|0.4236166358192422|0.1700076720708886|2.190669976201216|0.3994876568593389|0|0|False|1|1
17630|dodecan-5-ylbenzene|CCCCCCCC(CCCC)c1ccccc1|18|246.438|6.320900000000006|0.0|0|0|0.6666666666666666|10|1|1|18|2|0.4236166358192422|0.1700076720708886|2.2022341773846463|0.4281212278801167|0|0|False|1|1
17631|dodecan-4-ylbenzene|CCCCCCCCC(CCC)c1ccccc1|18|246.438|6.320900000000006|0.0|0|0|0.6666666666666666|10|1|1|18|2|0.4236166358192422|0.1700076720708886|2.2142829939526933|0.4988760597042278|0|0|False|1|1
17644|2-(2,2-diphenylacetyl)oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)C(c1ccccc1)c1ccccc1|21|284.379|1.5062000000000006|30.74|2|1|0.2777777777777778|6|2|2|21|0|0.8151705485304404|0.4210233270163424|2.7782882358167846|-0.2250441111255523|1|0|False|1|1
17646|2-(2-chloro-6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21|22|316.81200000000007|2.188300000000001|36.78|2|2|0.2352941176470588|3|3|2|22|0|0.9105385752575365|0.4283030872534927|3.055808468849288|-0.8505939683496405|1|0|False|1|1
17648|N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2|29|415.51100000000025|3.584900000000002|73.86000000000001|6|1|0.3636363636363636|5|3|2|29|2|0.7527044671857281|0.799524172709121|3.077246453979045|0.6238807180048792|1|0|False|1|1
17649|(7S)-7-amino-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one|COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(N)CC2|26|373.4740000000002|3.407500000000001|70.78|6|1|0.35|4|3|2|26|2|0.8284462073659381|0.7549047768263658|3.126613329613789|0.9442664263370384|1|0|False|1|1
17650|N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide|COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC=O)CC2|28|401.4840000000002|3.1948000000000016|73.86000000000001|6|1|0.3333333333333333|6|3|2|28|2|0.5919607487855679|0.7975627811443914|3.280349077120482|0.9097247540458036|1|0|False|1|1
17651|2-[N-(2-hydroxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethanol|O=[N+]([O-])c1ccc(N=Nc2ccc(N(CCO)CCO)cc2)cc1|24|330.34400000000005|2.8012000000000006|111.56|7|2|0.25|8|2|2|24|0|0.4389687291829112|0.6182686243155553|2.487609727066941|-1.1411287833815|1|0|True|1|1
17655|2,4-dichloro-5-sulfamoylbenzoic acid|NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl|15|270.093|1.3390000000000006|97.46|3|2|0.0|2|1|1|15|0|0.8466968102979606|0.3639012462010201|2.0466918232573565|-1.5986227907409534|1|0|False|1|1
17657|(7-methoxy-3-methyl-4-oxo-2-phenylchromen-8-yl)methyl-dimethylazanium;chloride|COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1C[NH+](C)C|24|324.4000000000001|2.42152|43.88|3|1|0.25|4|3|3|24|0|0.8014675716479354|0.6356385228697787|2.988690668513554|0.3709980298899875|1|0|False|1|1
17658|diethyl-[3-(2-methoxy-2,2-diphenylacetyl)oxypropyl]azanium;chloride|CC[NH+](CC)CCCOC(=O)C(OC)(c1ccccc1)c1ccccc1|26|356.48600000000005|2.434600000000001|39.97|3|1|0.4090909090909091|10|2|2|26|0|0.525012358769976|0.4608312731652046|3.187730113164285|-0.0587136133618692|1|0|False|1|1
17660|3-(2-ethoxy-2,2-diphenylacetyl)oxypropyl-diethylazanium;chloride|CCOC(C(=O)OCCC[NH+](CC)CC)(c1ccccc1)c1ccccc1|27|370.513|2.824700000000001|39.97|3|1|0.4347826086956521|11|2|2|27|0|0.4883926599531981|0.4539900770456068|3.2047443434564027|-0.095532737882874|1|0|False|1|1
17663|N-[(4-bromophenyl)methyl]-2-chloro-N-(2-chloroethyl)ethanamine|ClCCN(CCCl)Cc1ccc(Br)cc1|15|311.05|3.7287000000000026|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.7237283133281629|0.264580593562996|2.189341910012708|-1.1509791060329997|1|0|False|1|1
17664|(4-bromophenyl)methyl-bis(2-chloroethyl)azanium;chloride|ClCC[NH+](CCCl)Cc1ccc(Br)cc1|15|312.058|2.3116000000000003|4.44|0|1|0.4545454545454545|6|1|1|15|0|0.769094372086018|0.2812910186723108|3.904995756166554|-0.3374350109470666|1|0|False|1|1
17666|2-ethyl-4-morpholin-4-yl-2-naphthalen-1-ylbutanenitrile|CCC(C#N)(CCN1CCOCC1)c1cccc2ccccc12|23|308.425|3.733480000000003|36.260000000000005|3|0|0.45|5|3|2|23|2|0.8441121544710485|0.4697836271788072|2.842969594754273|-1.028405540473574|1|0|False|1|1
17668|2-N,4-N,6-N-tris(4-chlorophenyl)-1,3,5-triazine-2,4,6-triamine|Clc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1|30|457.7520000000001|7.062600000000003|74.76|6|3|0.0|6|4|4|30|0|0.2875720315549799|0.7263035339337746|1.738829621461317|-0.7292663677246367|0|1|False|1|1
17671|4-methyl-1-tetradecylpyridin-1-ium;chloride|CCCCCCCCCCCCCC[n+]1ccc(C)cc1|21|290.515|5.983620000000006|3.88|0|0|0.75|13|1|1|21|0|0.3104613744920829|0.1723302238699158|2.2115452597764307|-0.0604164396892809|0|0|False|1|1
17672|4-methyl-1-tetradecylpyridin-1-ium|CCCCCCCCCCCCCC[n+]1ccc(C)cc1|21|290.515|5.983620000000006|3.88|0|0|0.75|13|1|1|21|0|0.3104613744920829|0.1723302238699158|2.2115452597764307|-0.0604164396892809|0|0|False|1|1
17676|1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2|29|411.5710000000001|3.491900000000002|47.02000000000001|6|1|0.4347826086956521|7|4|2|29|0|0.7040504664729514|0.7415417783929642|2.342583053389358|-1.0305186394792072|1|0|False|1|1
17684|3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1(O)c2ccccc2CCc2ccccc21|22|296.434|1.9458|24.67|1|2|0.4|4|3|2|22|0|0.885442549564136|0.3340618275589671|3.1949541264175263|0.408209053440368|1|0|False|1|1
17688|2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acid|NC(CCC(=O)NNc1ccc(CO)cc1)C(=O)O|19|267.285|-0.1859000000000004|124.68000000000002|5|5|0.3333333333333333|7|1|1|19|2|0.4361844499870653|0.2471006329179236|2.5345011268699125|-0.182128285951921|0|0|False|1|1
17693|N-(3,4-dichlorophenyl)cyclopropanecarboxamide|O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1|14|230.094|3.3419000000000016|29.1|1|1|0.3|2|2|1|14|0|0.828758420425649|0.2010245466327504|1.517622286096998|-2.2444351757840715|1|0|False|1|1
17699|2-(2,2-diphenyl-2-prop-2-ynoxyacetyl)oxyethyl-dimethylazanium;chloride|C#CCOC(C(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1|25|338.427|1.2677000000000012|39.97|3|1|0.2857142857142857|8|2|2|25|0|0.5820181797092869|0.5597904675590686|3.332755678213479|-0.248024293711864|1|0|False|1|1
17704|1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;chloride|CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21|27|353.48900000000003|5.597600000000004|7.12|1|0|0.16|4|4|3|27|0|0.5540165720644906|0.2331632343294439|2.97890415073773|-0.178285100233874|0|0|True|1|1
17705|1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline|CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21|27|353.48900000000003|5.597600000000004|7.12|1|0|0.16|4|4|3|27|0|0.5540165720644906|0.2331632343294439|2.97890415073773|-0.178285100233874|0|0|True|1|1
17708|N-(4-hydroxyphenyl)-2-phenylbutanamide|CCC(C(=O)Nc1ccc(O)cc1)c1ccccc1|19|255.317|3.524500000000001|49.33|2|2|0.1875|4|2|2|19|2|0.8210682687948244|0.461417328870124|2.0886648349566954|-0.750698818129284|1|0|False|1|1
17709|N-(2-phenoxyphenyl)formamide|O=CNc1ccccc1Oc1ccccc1|16|213.236|3.047200000000001|38.33|2|1|0.0|4|2|2|16|0|0.7925144223701358|0.4072177271130072|1.7340309630733728|-0.6228177938387314|1|0|False|1|1
17713|1,2-dichloro-4,5-dimethoxybenzene|COc1cc(Cl)c(Cl)cc1OC|12|207.056|3.010600000000002|18.46|2|0|0.25|2|1|1|12|0|0.7414561071184836|0.1780400394274763|1.499547330638606|-0.59286338050255|1|0|False|1|1
17714|2-(3-butylisoquinolin-1-yl)oxyethyl-dimethylazanium;chloride|CCCCc1cc2ccccc2c(OCC[NH+](C)C)n1|20|273.4|2.100699999999999|26.56|2|1|0.4705882352941176|7|2|2|20|0|0.8360534033631819|0.4052768587621039|3.1548032447841505|-0.3717058713766198|1|0|False|1|1
17716|4-[(4-chlorophenyl)diazenyl]benzenesulfinic acid|O=S(O)c1ccc(N=Nc2ccc(Cl)cc2)cc1|18|280.736|4.336000000000002|62.02|3|1|0.0|3|2|2|18|2|0.6714615227110452|0.5727201333985297|2.878309447137518|-0.8774858195037223|1|0|True|1|1
17717|2-(dimethoxyphosphorylsulfanylmethyl)-5-methoxypyran-4-one|COc1coc(CSP(=O)(OC)OC)cc1=O|17|280.238|2.2825|74.97|7|0|0.4444444444444444|6|1|1|17|0|0.7397430514942903|0.3726261500037546|3.2965117323422293|0.1424649482561882|1|0|False|1|1
17718|1,4-bis(2-isocyanatopropan-2-yl)benzene|CC(C)(N=C=O)c1ccc(C(C)(C)N=C=O)cc1|18|244.294|2.828400000000001|58.86|4|0|0.4285714285714285|4|1|1|18|0|0.6036585428991684|0.3940566373163645|3.3109096567611456|-0.0201904150379889|1|0|False|1|1
17719|1,3-bis(2-isocyanatopropan-2-yl)benzene|CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1|18|244.294|2.828400000000001|58.86|4|0|0.4285714285714285|4|1|1|18|0|0.6036585428991684|0.3940566373163645|3.333836579838069|-0.1540858397882111|1|0|False|1|1
17721|1,4-bis(2-tert-butylperoxypropan-2-yl)benzene|CC(C)(C)OOC(C)(C)c1ccc(C(C)(C)OOC(C)(C)C)cc1|24|338.48800000000006|5.650200000000006|36.92|4|0|0.7|6|1|1|24|0|0.4959176182068031|0.403701758809779|2.7013194152173323|0.0152208624377541|0|0|False|1|1
17728|3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;iodide|CN1C(=Cc2sc3ccccc3[n+]2C)Sc2ccccc21|21|311.45500000000004|4.266300000000003|7.12|3|0|0.1176470588235294|1|4|3|21|0|0.619750475488876|0.268927920963244|2.691625461541878|-1.091545026934281|1|0|True|1|1
17729|3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole|CN1C(=Cc2sc3ccccc3[n+]2C)Sc2ccccc21|21|311.45500000000004|4.266300000000003|7.12|3|0|0.1176470588235294|1|4|3|21|0|0.619750475488876|0.268927920963244|2.691625461541878|-1.091545026934281|1|0|True|1|1
17730|disodium;6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate|O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1|27|406.3970000000001|2.769000000000001|159.35|9|1|0.0|4|3|3|27|0|0.514656440871588|0.4857523737733296|3.219964007576068|-0.4380599154287814|1|0|True|1|1
17731|6-hydroxy-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1|27|408.4130000000001|3.454200000000001|153.69|7|3|0.0|4|3|3|27|0|0.4410376395181571|0.5914139161046208|2.6010764815885405|-0.4235370457850407|1|0|True|1|1
17732|5-(4-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione|O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1|20|268.272|1.4751999999999998|78.43|3|3|0.0666666666666666|2|3|2|20|2|0.7217147453460007|0.4763868638498243|2.7185937650962195|-0.001007174319195|1|0|False|1|1
17733|N-(1-hydroxy-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1O)Cc1ccccc1-2|18|239.274|2.921800000000001|49.33|2|2|0.1333333333333333|1|3|2|18|0|0.641345316341622|0.3695845741911417|2.1504896341367115|-0.1601698615668778|1|0|False|1|1
17734|2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol|CNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]|18|255.274|0.4274999999999998|98.87|6|3|0.4545454545454545|7|1|1|18|0|0.4823977141907861|0.4193915720483137|2.421352317671664|-1.3398295823214226|1|0|False|1|1
17735|1-tetradecylpyridin-1-ium;chloride|CCCCCCCCCCCCCC[n+]1ccccc1|20|276.48799999999994|5.675200000000006|3.88|0|0|0.7368421052631579|13|1|1|20|0|0.3224210845915656|0.1699528323358214|2.1475637745309406|0.076644626232255|0|0|False|1|1
17736|1-tetradecylpyridin-1-ium|CCCCCCCCCCCCCC[n+]1ccccc1|20|276.48799999999994|5.675200000000006|3.88|0|0|0.7368421052631579|13|1|1|20|0|0.3224210845915656|0.1699528323358214|2.1475637745309406|0.076644626232255|0|0|False|1|1
17740|4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|CCOc1ccccc1NC(=O)c1cc2ccccc2c(N=Nc2ccc(C(N)=O)cc2)c1O|34|454.4860000000002|5.710700000000004|126.37|6|3|0.0769230769230769|7|4|4|34|0|0.3090942809687142|0.6719269876479806|2.457030894167664|-1.0523066021940917|0|1|True|1|1
17748|2-amino-3-chloronaphthalene-1,4-dione|NC1=C(Cl)C(=O)c2ccccc2C1=O|14|207.616|1.4747|60.16|3|1|0.0|0|2|1|14|0|0.7010399727782282|0.3006736682994969|2.1946081160565107|0.3601399391160215|1|0|True|1|1
17753|5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]aniline|CN1CCc2ccccc2C1Cc1ccc(F)cc1N|20|270.35099999999994|3.179600000000001|29.26|2|1|0.2941176470588235|2|3|2|20|2|0.8492384212415526|0.3557872987634748|2.709494169954521|-0.0707972128768549|1|0|False|1|1
17757|5,8-dihydroxy-2,7-dimethoxynaphthalene-1,4-dione|COC1=CC(=O)c2c(O)cc(OC)c(O)c2C1=O|18|250.206|1.0156999999999998|93.06|6|2|0.1666666666666666|2|2|1|18|0|0.7608878882886457|0.4015453805034679|2.528351002914992|2.177744668418694|1|0|True|1|1
17758|4-(dimethylamino)-2-methyl-2-phenylbutanenitrile|CN(C)CCC(C)(C#N)c1ccccc1|15|202.301|2.4195800000000007|27.03|2|0|0.4615384615384615|4|1|1|15|2|0.7494102986339759|0.2182970553339248|2.7954485724624885|-0.7134638224231933|1|0|False|1|1
17759|4-(dimethylamino)-2-ethyl-2-phenylbutanenitrile|CCC(C#N)(CCN(C)C)c1ccccc1|16|216.32800000000003|2.809680000000001|27.03|2|0|0.5|5|1|1|16|2|0.7564451741766034|0.227810727943451|2.872304343470489|-0.6825989961546812|1|0|False|1|1
17760|2-[2-(dimethylamino)ethyl]-3-methyl-2-phenylbutanenitrile|CC(C)C(C#N)(CCN(C)C)c1ccccc1|17|230.355|3.055680000000001|27.03|2|0|0.5333333333333333|5|1|1|17|2|0.7770444282694012|0.2316036017435125|2.7974415591144304|-0.2782574695863765|1|0|False|1|1
17761|4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-phenylbutanenitrile|CN(C)CCC(C#N)(CCN(C)C)c1ccccc1|19|259.397|2.35138|30.270000000000003|3|0|0.5625|7|1|1|19|0|0.752767979641153|0.3005380650505961|2.5494959849446346|-0.5451175833471525|1|0|False|1|1
17762|2-methyl-2-phenyl-4-piperidin-1-ylbutanenitrile|CC(C#N)(CCN1CCCCC1)c1ccccc1|18|242.366|3.343880000000002|27.03|2|0|0.5625|4|2|1|18|2|0.8093388108670616|0.2293058607128348|2.6905693844852383|-0.9396093388585552|1|0|False|1|1
17763|2-ethyl-2-phenyl-4-piperidin-1-ylbutanenitrile|CCC(C#N)(CCN1CCCCC1)c1ccccc1|19|256.393|3.7339800000000034|27.03|2|0|0.5882352941176471|5|2|1|19|2|0.8022528358855364|0.2389866969534061|2.7345900564019168|-0.9300009801874208|1|0|False|1|1
17764|3-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)butanenitrile|CC(C)C(C#N)(CCN1CCCCC1)c1ccccc1|20|270.42|3.979980000000004|27.03|2|0|0.6111111111111112|5|2|1|20|2|0.8089036065626108|0.2428334761564059|2.716684453355329|-0.547069387303725|1|0|False|1|1
17765|2-ethyl-4-morpholin-4-yl-2-phenylbutanenitrile|CCC(C#N)(CCN1CCOCC1)c1ccccc1|19|258.36499999999995|2.580280000000001|36.260000000000005|3|0|0.5625|5|2|1|19|2|0.8141601705196682|0.3127239855045472|2.8170300564019186|-1.176110725222942|1|0|False|1|1
17766|4-(dimethylamino)-2-naphthalen-1-ylbutanenitrile|CN(C)CCC(C#N)c1cccc2ccccc12|18|238.33400000000003|3.3986800000000024|27.03|2|0|0.3125|4|2|2|18|2|0.815932356753813|0.3225495473197249|2.703606279716702|-0.8328953780602555|1|0|False|1|1
17767|2-[2-[ethyl(methyl)amino]ethyl]-3-methyl-2-naphthalen-1-ylbutanenitrile|CCN(C)CCC(C#N)(c1cccc2ccccc12)C(C)C|22|294.44200000000006|4.5989800000000045|27.03|2|0|0.45|6|2|2|22|2|0.7782807239975444|0.3552858688802562|2.9115701859875784|-0.6558682335626682|1|0|False|1|1
17770|4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-naphthalen-1-ylbutanenitrile|CN(C)CCC(C#N)(CCN(C)C)c1cccc2ccccc12|23|309.45700000000005|3.5045800000000025|30.270000000000003|3|0|0.45|7|2|2|23|0|0.7839131162121507|0.4522509642887825|2.5694140518199866|-0.5174283331116608|1|0|False|1|1
17771|1,2,3,4-tetrabromo-5,6-dimethylbenzene|Cc1c(C)c(Br)c(Br)c(Br)c1Br|12|421.752|5.353440000000002|0.0|0|0|0.25|0|1|1|12|0|0.3909870185615544|0.1985637670966094|2.663642022088945|0.1520149134991917|0|0|False|1|1
17778|1-[(2-chloro-4-nitrophenyl)diazenyl]naphthalen-2-ol|O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)c(Cl)c1|23|327.7270000000001|5.522400000000004|88.09|5|1|0.0|3|3|3|23|0|0.3898126193304904|0.8048358314244853|2.4241525540389226|-1.0588354397114823|0|0|True|1|1
17787|N-(5-fluoro-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1cccc(F)c1-2|18|241.265|3.355300000000001|29.1|1|1|0.1333333333333333|1|3|2|18|0|0.6950816888080772|0.267829692803491|2.0696118060824134|-1.0767205133941495|1|0|False|1|1
17788|N-(4-fluoro-9H-fluoren-2-yl)acetamide|CC(=O)Nc1cc(F)c2c(c1)Cc1ccccc1-2|18|241.265|3.355300000000001|29.1|1|1|0.1333333333333333|1|3|2|18|0|0.6950816888080772|0.267829692803491|2.1053566024625034|-0.957527205245372|1|0|False|1|1
17789|N-(3-fluoro-9H-fluoren-2-yl)acetamide|CC(=O)Nc1cc2c(cc1F)-c1ccccc1C2|18|241.265|3.355300000000001|29.1|1|1|0.1333333333333333|1|3|2|18|0|0.6950816888080772|0.267829692803491|2.016448005177436|-1.0508705039974275|1|0|False|1|1
17790|N-(6-fluoro-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1ccc(F)cc1-2|18|241.265|3.355300000000001|29.1|1|1|0.1333333333333333|1|3|2|18|0|0.6950816888080772|0.267829692803491|1.9378507201095625|-1.2574503559544836|1|0|False|1|1
17791|N-(8-fluoro-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1c(F)cccc1-2|18|241.265|3.355300000000001|29.1|1|1|0.1333333333333333|1|3|2|18|0|0.6950816888080772|0.267829692803491|2.010385561738522|-1.1507313088076558|1|0|False|1|1
17792|N-(1-fluoro-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1F)Cc1ccccc1-2|18|241.265|3.355300000000001|29.1|1|1|0.1333333333333333|1|3|2|18|0|0.6950816888080772|0.267829692803491|2.0849674621910097|-0.8190468820270447|1|0|False|1|1
17798|N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|CNc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2|29|398.4590000000002|2.904700000000001|85.89000000000001|6|2|0.3636363636363636|5|3|2|29|2|0.8055589445398164|0.7944861751307699|3.069205300132893|0.6694340813136449|1|0|False|1|1
17799|2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium;chloride|Cc1cccc(C)c1C(OCCOCC[NH+](C)C)c1c(C)cccc1C|26|356.5300000000001|3.187380000000002|22.9|2|1|0.4782608695652174|9|2|2|26|0|0.6975271385371625|0.3710250212766197|3.244991027925199|-0.1738897426343038|1|0|False|1|1
17800|2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]-N,N-dimethylethanamine|Cc1cccc(C)c1C(OCCOCCN(C)C)c1c(C)cccc1C|26|355.52200000000005|4.604480000000005|21.700000000000003|3|0|0.4782608695652174|9|2|2|26|0|0.6134900875651774|0.3781683123900812|2.48127948946366|-0.5206252497541499|1|0|False|1|1
17801|9,10-dihydro-8H-benzo[c]phenanthridin-7-one|O=C1CCCc2c1cnc1c2ccc2ccccc21|19|247.29700000000005|3.907000000000002|29.96|2|0|0.1764705882352941|0|4|3|19|0|0.5636905780258654|0.2881660518498807|2.186695372095945|-0.2194936761219683|1|0|False|1|1
17806|2-N,2-N,4-N,4-N,6-N,6-N-hexaethyl-1,3,5-triazine-2,4,6-triamine|CCN(CC)c1nc(N(CC)CC)nc(N(CC)CC)n1|21|294.447|2.410200000000001|48.39000000000001|6|0|0.8|9|1|1|21|0|0.6968751702126104|0.3403648639070756|2.3746455091508096|-0.613753167448319|1|0|False|1|1
17807|2-ethyl-2-naphthalen-1-yl-4-piperidin-1-ylbutanenitrile|CCC(C#N)(CCN1CCCCC1)c1cccc2ccccc12|23|306.453|4.887180000000005|27.03|2|0|0.4761904761904761|5|3|2|23|2|0.786319037588203|0.3568512733525455|2.7752949678886|-0.8250974902268391|1|0|False|1|1
17809|4-chloro-N-[(4-methoxyphenyl)methylideneamino]aniline|COc1ccc(C=NNc2ccc(Cl)cc2)cc1|18|260.724|3.7946000000000017|33.62|3|1|0.0714285714285714|4|2|2|18|0|0.6701950055601351|0.5093805094808559|1.67841927214576|-1.4977037520258834|1|0|False|1|1
17811|N-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]acetamide|CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1|20|269.304|4.074420000000002|74.05|4|2|0.1333333333333333|3|2|2|20|0|0.8238898599683054|0.6775426204239581|2.1874440920947347|-1.17669907022374|1|0|True|1|1
17825|2,2-dichloro-N-(4-methylphenyl)acetamide|Cc1ccc(NC(=O)C(Cl)Cl)cc1|13|218.083|2.7372200000000007|29.1|1|1|0.2222222222222222|2|1|1|13|0|0.7593961922664176|0.1976558014760874|1.713837112646187|-1.1161877652349843|1|0|False|1|1
17837|6-piperidin-1-yl-7H-benzo[d][1,3]benzodiazepine|c1ccc2c(c1)N=C(N1CCCCC1)Nc1ccccc1-2|21|277.371|4.252500000000003|27.63|3|1|0.2777777777777778|0|4|2|21|0|0.7791298353219266|0.3886489055984136|2.245700763289312|-0.3565153498025|1|0|False|1|1
17838|7H-benzo[d][1,3]benzodiazepin-6-yl(dimethyl)azanium;chloride|C[NH+](C)C1=Nc2ccccc2-c2ccccc2N1|18|238.314|1.9111|28.83|2|2|0.1333333333333333|0|3|2|18|0|0.7209653816218516|0.3054482021166516|3.1862254851635115|0.0241921079005444|1|0|False|1|1
17839|N,N-dimethyl-7H-benzo[d][1,3]benzodiazepin-6-amine|CN(C)C1=Nc2ccccc2-c2ccccc2N1|18|237.306|3.3282000000000016|27.63|3|1|0.1333333333333333|0|3|2|18|0|0.7607246354086149|0.371032066404024|2.480191461494874|-0.1709909877011778|1|0|False|1|1
17840|4-(7H-benzo[d][1,3]benzodiazepin-6-yl)morpholin-4-ium;chloride|c1ccc2c(c1)N=C([NH+]1CCOCC1)Nc1ccccc1-2|21|280.351|1.6816999999999993|38.06|3|2|0.2352941176470588|0|4|2|21|0|0.7703836064008207|0.4178786004660703|3.5584018621904114|-0.1368409085584475|1|0|False|1|1
17841|4-(7H-benzo[d][1,3]benzodiazepin-6-yl)morpholine|c1ccc2c(c1)N=C(N1CCOCC1)Nc1ccccc1-2|21|279.343|3.0988000000000007|36.86|4|1|0.2352941176470588|0|4|2|21|0|0.8048251535434706|0.4830363452485807|2.3165293347178846|-0.5790352978389239|1|0|False|1|1
17842|6-pyrrolidin-1-ium-1-yl-7H-benzo[d][1,3]benzodiazepine;chloride|c1ccc2c(c1)N=C([NH+]1CCCC1)Nc1ccccc1-2|20|264.352|2.4453000000000005|28.83|2|2|0.2352941176470588|0|4|2|20|0|0.7516010310537364|0.3165073472541239|3.5707465646222074|0.0307102599254249|1|0|False|1|1
17843|6-pyrrolidin-1-yl-7H-benzo[d][1,3]benzodiazepine|c1ccc2c(c1)N=C(N1CCCC1)Nc1ccccc1-2|20|263.344|3.8624000000000014|27.63|3|1|0.2352941176470588|0|4|2|20|0|0.7811780288631626|0.3824318800954964|2.2473727184683607|-0.356944643242675|1|0|False|1|1
17844|N-tert-butyl-4-methylbenzenesulfonimidic acid|Cc1ccc(S(=O)(O)=NC(C)(C)C)cc1|15|227.329|3.093420000000002|49.66|2|1|0.4545454545454545|1|1|1|15|2|0.8010861707429688|0.2558217477489678|3.0928977281848145|-0.50201383550492|1|0|False|1|1
17848|bis(3-methylphenyl)methanone|Cc1cccc(C(=O)c2cccc(C)c2)c1|16|210.276|3.534440000000002|17.07|1|0|0.1333333333333333|2|2|2|16|0|0.6928341090210298|0.2078241991286608|1.4974346291944869|-0.6491987045750689|1|0|False|1|1
17862|1-(3,4-dichlorophenyl)-3-methylpyrrolidin-2-one|CC1CCN(c2ccc(Cl)c(Cl)c2)C1=O|15|244.121|3.3662000000000027|20.31|1|0|0.3636363636363636|1|2|1|15|2|0.7411731962175608|0.1470448638951442|2.568966020867741|-1.4363221860187605|1|0|False|1|1
17867|2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole|c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)s3)nc2c1|23|318.357|5.364500000000003|52.06|5|0|0.0|2|5|5|23|0|0.439194079989646|0.4308167524609466|2.23374311745544|-0.8527408237727434|0|0|False|1|1
17870|6-methylbenzo[b][1,4]benzoxazepine|CC1=Nc2ccccc2Oc2ccccc21|16|209.248|3.9330000000000025|21.59|2|0|0.0714285714285714|0|3|2|16|0|0.6437262977320782|0.2339264444572981|2.1124375097182178|-0.1929610290748687|1|0|False|1|1
17878|ethanol;6-(3,4,5,6-tetrahydro-2H-azepin-1-ium-1-yl)-7H-benzo[d][1,3]benzodiazepine|C1=[N+](C2=Nc3ccccc3-c3ccccc3N2)CCCCC1|22|290.3900000000001|4.423900000000002|27.4|2|1|0.2631578947368421|0|4|2|22|0|0.7143173091871252|0.3210476452104989|3.1012995809629818|0.3386910717937|1|0|False|1|1
17879|6-(3,4,5,6-tetrahydro-2H-azepin-1-ium-1-yl)-7H-benzo[d][1,3]benzodiazepine|C1=[N+](C2=Nc3ccccc3-c3ccccc3N2)CCCCC1|22|290.3900000000001|4.423900000000002|27.4|2|1|0.2631578947368421|0|4|2|22|0|0.7143173091871252|0.3210476452104989|3.1012995809629818|0.3386910717937|1|0|False|1|1
17884|1-amino-4-chloroanthracene-9,10-dione|Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O|18|257.67600000000004|2.6976000000000004|60.16|3|1|0.0|0|3|2|18|0|0.63007657848866|0.4556880308764358|2.0104541952226835|-0.2538746037218166|1|0|True|1|1
17885|1,4-diamino-2-methoxyanthracene-9,10-dione|COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O|20|268.272|1.635|95.41|5|2|0.0666666666666666|1|3|2|20|0|0.6539288909842176|0.581086332298074|2.217476354831996|0.2785929800351451|1|0|True|1|1
17886|2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol|CCN(CCO)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1|23|314.345|3.828800000000003|91.33|6|1|0.25|7|2|2|23|0|0.477403238773225|0.7309383484756724|2.401662139837738|-1.3910086237939043|1|0|True|1|1
17892|2-(2,3,4,5,6-pentachlorophenoxy)acetic acid|O=C(O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|16|324.374|4.417000000000001|46.53|2|1|0.125|3|1|1|16|0|0.6612594489038708|0.3245308966736983|2.40492633651156|-0.2981355374071312|1|0|False|1|1
17893|4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzoic acid|Nc1nc(N)c(N=Nc2ccc(C(=O)O)cc2)c(N)n1|20|273.25600000000003|1.3368|165.86|8|4|0.0|3|2|2|20|0|0.6116750192861578|0.2874085149843771|2.5778212499368927|-0.543145847773445|0|0|True|1|1
17895|7H-benzo[d][1,3]benzodiazepin-6-yl(diethyl)azanium;chloride|CC[NH+](CC)C1=Nc2ccccc2-c2ccccc2N1|20|266.368|2.6913|28.83|2|2|0.2352941176470588|2|3|2|20|0|0.8594496780829775|0.3562139746749411|3.323282373640775|-0.01134402995066|1|0|False|1|1
17896|N,N-diethyl-7H-benzo[d][1,3]benzodiazepin-6-amine|CCN(CC)C1=Nc2ccccc2-c2ccccc2N1|20|265.36|4.108400000000002|27.63|3|1|0.2352941176470588|2|3|2|20|0|0.884577751287311|0.4295281763599253|2.488151604410005|-0.29933105571671|1|0|False|1|1
17897|9-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one|CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12|21|286.2830000000001|3.095400000000001|65.11|5|0|0.3125|3|4|3|21|2|0.5465179006847265|0.6413936404721786|3.36901553098647|1.953561249491295|1|0|False|1|1
17903|1,2,4-trimethoxy-5-prop-1-enylbenzene|CC=Cc1cc(OC)c(OC)cc1OC|15|208.257|2.7455000000000007|27.69|3|0|0.3333333333333333|4|1|1|15|0|0.7610614713574507|0.2715945238213451|1.9589406234943496|0.4288884848508733|1|0|False|1|1
17904|1-(3-chloro-4-methylphenyl)-3-methylpyrrolidin-2-one|Cc1ccc(N2CCC(C)C2=O)cc1Cl|15|223.703|3.0212200000000013|20.31|1|0|0.4166666666666667|1|2|1|15|2|0.7168734699001963|0.1436675263394134|2.5738223060459777|-1.5434333933034938|1|0|False|1|1
17908|3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride|CNCCC=C1c2ccccc2COc2ccccc21|20|265.356|3.620200000000003|21.26|2|1|0.2222222222222222|3|3|2|20|0|0.8558224264516979|0.356482156183326|2.340670684570057|0.4123762556391549|1|0|False|1|1
17910|3-chloro-3-(4-nitrophenyl)prop-2-enal|O=CC=C(Cl)c1ccc([N+](=O)[O-])cc1|14|211.604|2.3734|60.21|3|0|0.0|3|1|1|14|0|0.3337935293385701|0.3107375810112494|2.4337967800241227|-0.6691605331084286|1|0|False|1|1
17911|1-(2-isocyanatopropan-2-yl)-4-prop-1-en-2-ylbenzene|C=C(C)c1ccc(C(C)(C)N=C=O)cc1|15|201.269|3.290600000000002|29.43|2|0|0.3076923076923077|3|1|1|15|0|0.5447089868260696|0.2126303942122278|2.8054931188039163|0.25498742708628|1|0|False|1|1
17912|5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine|FC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCCN2|21|290.28800000000007|3.968300000000003|24.39|2|1|0.1875|1|3|2|21|0|0.8441058302581694|0.3258538128289343|2.298618235816784|-0.6095155701442524|1|0|False|1|1
17917|4-(2-methoxy-2,2-diphenylacetyl)oxybutan-2-yl-dimethylazanium;chloride|COC(C(=O)OCCC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.0429000000000004|39.97|3|1|0.3809523809523809|8|2|2|25|2|0.7465550813854728|0.5699493439519714|3.471627274128968|-0.0040205438566839|1|0|False|1|1
17919|4-(2-ethoxy-2,2-diphenylacetyl)oxybutan-2-yl-dimethylazanium;chloride|CCOC(C(=O)OCCC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|26|356.48600000000005|2.4330000000000007|39.97|3|1|0.4090909090909091|9|2|2|26|2|0.7017344484599359|0.5160521941687443|3.491906849107993|-0.05115747120735|1|0|False|1|1
17925|7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1|20|305.164|3.7829000000000015|41.46|2|1|0.0666666666666666|1|3|2|20|0|0.8555651223791705|0.3760184928546945|2.2621465646222063|-0.5666655747917602|1|0|False|1|1
17926|1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one|O=C(CCCN1CCCC1)c1ccc(Cl)cc1|17|251.75700000000003|3.3987000000000025|20.31|2|0|0.5|5|2|1|17|0|0.7479444899032667|0.2227861804371309|1.6504810245407135|-1.2764778470786533|1|0|False|1|1
17928|spiro[2,3-dihydronaphthalene-4,3'-piperidine]-1,2',6'-trione|O=C1CCC2(CCC(=O)c3ccccc32)C(=O)N1|18|243.26200000000003|1.3375|63.24|3|1|0.3571428571428571|0|3|1|18|2|0.6992202756681316|0.3138898119996914|3.3568143280116267|0.3750038471352221|1|0|False|1|1
17929|1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-7-amine|CN1CCN=C(c2ccccc2)c2cc(N)ccc21|19|251.333|2.556|41.62|3|1|0.1875|1|3|2|19|0|0.7913712635083132|0.4321287805366867|2.2214578945734686|-0.2998415714332316|1|0|True|1|1
17930|7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-ium;chloride|C[NH+]1CCN=C(c2ccccc2)c2cc(Cl)ccc21|19|271.771|2.337200000000001|16.8|1|1|0.1875|1|3|2|19|2|0.8200691960419532|0.242997546824751|3.7410418046536655|-0.3695187422729422|1|0|False|1|1
17931|7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepine-2-thione|CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21|20|300.8140000000001|3.954600000000003|15.6|2|0|0.125|1|3|2|20|0|0.7410345270078036|0.2508803055373227|2.4135311800068227|-0.7036660912788448|1|0|False|1|1
17937|3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enenitrile|N#CC(=Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1|20|284.702|4.312380000000003|66.92999999999999|3|0|0.0|3|2|2|20|0|0.3648578258091804|0.487442726287015|1.9963993118749528|-1.6522284683669|1|0|False|1|1
17939|1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium;chloride|CC[NH+](CC)C(C)COC(=O)C(c1ccccc1)c1ccccc1|24|326.46000000000004|2.674900000000001|30.74|2|1|0.3809523809523809|8|2|2|24|2|0.7562375720541173|0.4320142700655025|3.37891392920802|-0.2442111950697112|1|0|False|1|1
17949|2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-methylazanium;chloride|C[NH2+]CCOc1cccc2c1OCCO2|15|210.253|0.0298000000000002|44.3|3|1|0.4545454545454545|4|2|1|15|0|0.7130385168870296|0.3468087172926345|3.2043554964262952|-0.4214699908193733|1|0|False|1|1
17950|2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-methylethanamine|CNCCOc1cccc2c1OCCO2|15|209.24499999999992|1.0559999999999998|39.72|4|1|0.4545454545454545|4|2|1|15|0|0.7525036327187776|0.4004704484252487|2.166488713209512|-0.2130494771905066|1|0|False|1|1
17951|2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-ethylazanium;chloride|CC[NH2+]CCOc1cccc2c1OCCO2|16|224.28|0.4198999999999999|44.3|3|1|0.5|5|2|1|16|0|0.7371914844941869|0.3638302659242144|3.2747956111912124|-0.406175033864725|1|0|False|1|1
17952|2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylethanamine|CCNCCOc1cccc2c1OCCO2|16|223.272|1.4461|39.72|4|1|0.5|5|2|1|16|0|0.7668180048648456|0.4197178246983488|2.142719342778774|-0.5343462944231|1|0|False|1|1
17953|benzyl-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azanium;chloride|c1ccc(C[NH2+]CCOc2cccc3c2OCCO3)cc1|21|286.351|1.6001999999999992|44.3|3|1|0.2941176470588235|6|3|2|21|0|0.82042716777042|0.5682466094070374|2.943667796256346|-0.3681911184326094|1|0|False|1|1
17954|N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine|c1ccc(CNCCOc2cccc3c2OCCO3)cc1|21|285.343|2.6264000000000003|39.72|4|1|0.2941176470588235|6|3|2|21|0|0.828270967871439|0.6505158249350506|1.9414392248277728|-0.7064091842447049|1|0|False|1|1
17955|2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-dimethylazanium;chloride|C[NH+](C)CCOc1cccc2c1OCCO2|16|224.28|-0.0188999999999992|32.13|3|1|0.5|4|2|1|16|0|0.7799115332276753|0.3238352002088128|3.317593291401844|-0.2298082893763499|1|0|False|1|1
17956|2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N,N-dimethylethanamine|CN(C)CCOc1cccc2c1OCCO2|16|223.272|1.3982|30.930000000000003|4|0|0.5|4|2|1|16|0|0.7716874726009808|0.3222537553073895|2.1039598465857896|-0.790248043836725|1|0|False|1|1
17957|1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azepan-1-ium;chloride|c1cc2c(c(OCC[NH+]3CCCCCC3)c1)OCCO2|20|278.372|1.2955|32.13|3|1|0.625|4|3|1|20|0|0.9006745951294928|0.3535485055664193|3.5506004107760534|-0.2973691003732449|1|0|False|1|1
17958|1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azepane|c1cc2c(c(OCCN3CCCCCC3)c1)OCCO2|20|277.364|2.712600000000001|30.930000000000003|4|0|0.625|4|3|1|20|0|0.8464680594374877|0.3483013781413937|2.049040410776053|-0.935965991171345|1|0|False|1|1
17959|2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)ethyl-methylazanium;chloride|C[NH2+]CCOc1ccc2c(c1)OCCO2|15|210.253|0.0298000000000002|44.3|3|1|0.4545454545454545|4|2|1|15|0|0.7130385168870296|0.3468087172926345|3.0241289229997204|-0.5412452181019533|1|0|False|1|1
17960|2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylethanamine|CNCCOc1ccc2c(c1)OCCO2|15|209.24499999999995|1.0559999999999998|39.72|4|1|0.4545454545454545|4|2|1|15|0|0.7525036327187777|0.4004704484252487|1.986262139782939|-0.3328247044730866|1|0|False|1|1
17961|2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-trimethylazanium;iodide|C[N+](C)(C)CCOc1cccc2c1OCCO2|17|238.307|1.5428|27.69|3|0|0.5384615384615384|4|2|1|17|0|0.7447578141910849|0.2753817734399031|2.458878120302094|0.0036565957279646|1|0|False|1|1
17962|2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-trimethylazanium|C[N+](C)(C)CCOc1cccc2c1OCCO2|17|238.307|1.5428|27.69|3|0|0.5384615384615384|4|2|1|17|0|0.7447578141910849|0.2753817734399031|2.458878120302094|0.0036565957279646|1|0|False|1|1
17963|1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-1-methylazepan-1-ium;iodide|C[N+]1(CCOc2cccc3c2OCCO3)CCCCCC1|21|292.399|2.8572000000000006|27.69|3|0|0.6470588235294118|4|3|1|21|0|0.7987423395615525|0.2973328465563524|2.6932627271319216|-0.1962340290771142|1|0|False|1|1
17964|1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-1-methylazepan-1-ium|C[N+]1(CCOc2cccc3c2OCCO3)CCCCCC1|21|292.399|2.8572000000000006|27.69|3|0|0.6470588235294118|4|3|1|21|0|0.7987423395615525|0.2973328465563524|2.6932627271319216|-0.1962340290771142|1|0|False|1|1
17967|N-(2,4-dinitrophenyl)-2,4-dinitroaniline|O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1|25|349.2150000000001|3.063000000000001|184.59|9|1|0.0|6|2|2|25|0|0.6037235304031462|0.4010476624703328|2.2705673524846635|-0.9551696890654798|0|0|False|1|1
17983|dibutyl-[2-(2-methoxy-2,2-diphenylacetyl)oxyethyl]azanium;chloride|CCCC[NH+](CCCC)CCOC(=O)C(OC)(c1ccccc1)c1ccccc1|29|398.567|3.6049000000000015|39.97|3|1|0.48|13|2|2|29|0|0.524196027432643|0.4638274900256273|3.3002736332913827|-0.042229569686331|1|0|False|1|1
17985|ethyl-[3-(2-methoxy-2,2-diphenylacetyl)oxypropyl]-methylazanium;chloride|CC[NH+](C)CCCOC(=O)C(OC)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.044500000000001|39.97|3|1|0.3809523809523809|9|2|2|25|2|0.5599873590370764|0.5066679601414922|3.531842497778557|-0.046608851379344|1|0|False|1|1
17988|butyl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-methylazanium;chloride|CCCC[NH+](C)CCOC(=O)C(OCC)(c1ccccc1)c1ccccc1|27|370.513|2.8247000000000018|39.97|3|1|0.4347826086956521|11|2|2|27|2|0.6185103436875212|0.4539900770456068|3.6109798819082286|-0.0709686975336148|1|0|False|1|1
17990|2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl-ethyl-propylazanium;chloride|CCC[NH+](CC)CCOC(=O)C(OCC)(c1ccccc1)c1ccccc1|27|370.513|2.8247000000000018|39.97|3|1|0.4347826086956521|11|2|2|27|2|0.6185103436875212|0.4539900770456068|3.704142918871266|-0.1055298472813555|1|0|False|1|1
17992|ethyl-[2-(2-methoxy-2,2-diphenylacetyl)oxyethyl]-propan-2-ylazanium;chloride|CC[NH+](CCOC(=O)C(OC)(c1ccccc1)c1ccccc1)C(C)C|26|356.48600000000005|2.4330000000000016|39.97|3|1|0.4090909090909091|9|2|2|26|2|0.7017344484599359|0.5160521941687443|3.597365226347192|-0.0705344103911192|1|0|False|1|1
17994|2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl-ethyl-propan-2-ylazanium;chloride|CCOC(C(=O)OCC[NH+](CC)C(C)C)(c1ccccc1)c1ccccc1|27|370.513|2.823100000000001|39.97|3|1|0.4347826086956521|10|2|2|27|2|0.6539775662315201|0.4683970675819207|3.614493000368716|-0.1069157276147444|1|0|False|1|1
17996|butyl-ethyl-[2-(2-methoxy-2,2-diphenylacetyl)oxyethyl]azanium;chloride|CCCC[NH+](CC)CCOC(=O)C(OC)(c1ccccc1)c1ccccc1|27|370.513|2.8247000000000018|39.97|3|1|0.4347826086956521|11|2|2|27|2|0.6185103436875212|0.4539900770456068|3.663580880909228|-0.0453576859593925|1|0|False|1|1
17998|ethyl-[2-(2-methoxy-2,2-diphenylacetyl)oxyethyl]-(2-methylpropyl)azanium;chloride|CC[NH+](CCOC(=O)C(OC)(c1ccccc1)c1ccccc1)CC(C)C|27|370.5130000000001|2.680600000000002|39.97|3|1|0.4347826086956521|10|2|2|27|2|0.6538836354490781|0.4677698864585289|3.6852468465225616|-0.0638413868350777|1|0|False|1|1
18000|butan-2-yl-ethyl-[2-(2-methoxy-2,2-diphenylacetyl)oxyethyl]azanium;chloride|CCC(C)[NH+](CC)CCOC(=O)C(OC)(c1ccccc1)c1ccccc1|27|370.513|2.823100000000002|39.97|3|1|0.4347826086956521|10|2|2|27|4|0.6539775662315201|0.4683970675819207|3.927070573636097|-0.0611504584126703|1|0|False|1|1
18002|butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium;chloride|CCOC(C(=O)OCC[NH+](CC)C(C)CC)(c1ccccc1)c1ccccc1|28|384.54|3.2132000000000014|39.97|3|1|0.4583333333333333|11|2|2|28|4|0.6049373711105547|0.4604927238760354|3.942820226465351|-0.0965675840203964|1|0|False|1|1
18004|ethyl-[2-(2-methoxy-2,2-diphenylacetyl)oxyethyl]-pentylazanium;chloride|CCCCC[NH+](CC)CCOC(=O)C(OC)(c1ccccc1)c1ccccc1|28|384.54|3.214800000000002|39.97|3|1|0.4583333333333333|12|2|2|28|2|0.4511885076945738|0.4584361702526164|3.645951577120483|-0.0119786674582714|1|0|False|1|1
18006|2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl-ethyl-pentylazanium;chloride|CCCCC[NH+](CC)CCOC(=O)C(OCC)(c1ccccc1)c1ccccc1|29|398.567|3.6049000000000015|39.97|3|1|0.48|13|2|2|29|2|0.4139194999527271|0.4638274900256273|3.665087918297859|-0.0478700918710551|1|0|False|1|1
18008|trimethyl-[2-(N-phenylanilino)ethyl]azanium;bromide|C[N+](C)(C)CCN(c1ccccc1)c1ccccc1|19|255.38500000000005|3.5309000000000026|3.24|1|0|0.2941176470588235|5|2|2|19|0|0.7387836292503885|0.3493760891484463|2.18518740506298|-0.1941679833575737|1|0|False|1|1
18009|trimethyl-[2-(N-phenylanilino)ethyl]azanium|C[N+](C)(C)CCN(c1ccccc1)c1ccccc1|19|255.38500000000005|3.5309000000000026|3.24|1|0|0.2941176470588235|5|2|2|19|0|0.7387836292503885|0.3493760891484463|2.18518740506298|-0.1941679833575737|1|0|False|1|1
18010|2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cycloheptan-1-ol|COc1cccc(C2(O)CCCCCC2CN(C)C)c1|20|277.4079999999999|3.024700000000002|32.7|3|1|0.6470588235294118|4|2|1|20|4|0.8587365653364568|0.363498095525632|3.009143851376904|0.3922353917487052|1|0|False|1|1
18018|2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid|CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)O)cc1|27|402.5530000000001|3.7002000000000015|82.06|5|1|0.7|12|1|1|27|0|0.4239910823647905|0.447296770175567|2.483002674166789|-0.720648152928326|1|0|False|1|1
18026|2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol|COc1ccc(OC)c(C(O)C(C)NC(C)(C)C)c1|19|267.369|2.5138000000000007|50.72|4|2|0.6|5|1|1|19|4|0.8604275971057128|0.4824722896001857|2.9673977577517423|-0.1452849428162893|1|0|False|1|1
18028|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;5-chloro-7-[[3-(diethylamino)propylamino]methyl]quinolin-8-ol|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
18029|5-chloro-7-[[3-(diethylamino)propylamino]methyl]quinolin-8-ol|CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O|22|321.85200000000003|3.4153000000000024|48.39|4|2|0.4705882352941176|8|2|2|22|0|0.7314581946801113|0.6991813864175748|2.363648171082538|-1.151861964490414|1|0|True|1|1
18031|N-(2-chlorophenyl)-4,6-difluoro-1,3,5-triazin-2-amine|Fc1nc(F)nc(Nc2ccccc2Cl)n1|16|242.61600000000004|2.5468|50.7|4|1|0.0|2|2|2|16|0|0.8793230825761663|0.5611085591241263|2.318453090732948|-1.6182447601861936|1|0|False|1|1
18032|2,2,2-trifluoro-N-(7-nitro-9H-fluoren-2-yl)acetamide|O=C(Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2)C(F)(F)F|23|322.242|3.666800000000001|72.24|3|1|0.1333333333333333|2|3|2|23|0|0.5778186898867573|0.5628706443066094|2.2994562564903163|-1.4204746238621695|1|0|False|1|1
18036|2-(N-cyclohexylanilino)ethyl-triethylazanium;bromide|CC[N+](CC)(CC)CCN(c1ccccc1)C1CCCCC1|22|303.5140000000002|4.702200000000005|3.24|1|0|0.7|8|2|1|22|0|0.6290853034876953|0.2541887495812665|2.624718961582362|-0.5978448013080181|1|0|False|1|1
18037|2-(N-cyclohexylanilino)ethyl-triethylazanium|CC[N+](CC)(CC)CCN(c1ccccc1)C1CCCCC1|22|303.5140000000002|4.702200000000005|3.24|1|0|0.7|8|2|1|22|0|0.6290853034876953|0.2541887495812665|2.624718961582362|-0.5978448013080181|1|0|False|1|1
18038|2-(N-cyclohexylanilino)ethyl-trimethylazanium;bromide|C[N+](C)(C)CCN(c1ccccc1)C1CCCCC1|19|261.433|3.531900000000002|3.24|1|0|0.6470588235294118|5|2|1|19|0|0.7329531038125099|0.2490121186252311|2.3924104819860563|-0.4452716987601789|1|0|False|1|1
18039|2-(N-cyclohexylanilino)ethyl-trimethylazanium|C[N+](C)(C)CCN(c1ccccc1)C1CCCCC1|19|261.433|3.531900000000002|3.24|1|0|0.6470588235294118|5|2|1|19|0|0.7329531038125099|0.2490121186252311|2.3924104819860563|-0.4452716987601789|1|0|False|1|1
18040|methyl-[2-(N-phenylanilino)ethyl]-di(propan-2-yl)azanium;bromide|CC(C)[N+](C)(CCN(c1ccccc1)c1ccccc1)C(C)C|23|311.4930000000001|5.088100000000005|3.24|1|0|0.4285714285714285|7|2|2|23|0|0.6439105499646788|0.3743760893062774|2.563817176819988|-0.1622863137541912|0|0|False|1|1
18041|methyl-[2-(N-phenylanilino)ethyl]-di(propan-2-yl)azanium|CC(C)[N+](C)(CCN(c1ccccc1)c1ccccc1)C(C)C|23|311.4930000000001|5.088100000000005|3.24|1|0|0.4285714285714285|7|2|2|23|0|0.6439105499646788|0.3743760893062774|2.563817176819988|-0.1622863137541912|0|0|False|1|1
18042|triethyl-[2-(N-phenylanilino)ethyl]azanium;bromide|CC[N+](CC)(CC)CCN(c1ccccc1)c1ccccc1|22|297.466|4.7012000000000045|3.24|1|0|0.4|8|2|2|22|0|0.6383025531643595|0.3566818905792947|2.44709918136258|-0.3809825016421317|1|0|False|1|1
18043|triethyl-[2-(N-phenylanilino)ethyl]azanium|CC[N+](CC)(CC)CCN(c1ccccc1)c1ccccc1|22|297.466|4.7012000000000045|3.24|1|0|0.4|8|2|2|22|0|0.6383025531643595|0.3566818905792947|2.44709918136258|-0.3809825016421317|1|0|False|1|1
18047|1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol|Cc1cccc(OCC(O)CNC(C)C)c1|16|223.316|1.7327199999999998|41.49|3|2|0.5384615384615384|6|1|1|16|2|0.7714830470951082|0.3754244294891993|2.313558539274684|-0.8622111071787979|1|0|False|1|1
18069|(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone|Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl|17|266.127|3.806600000000001|43.09|2|1|0.0|2|2|2|17|0|0.6630780646221464|0.3910210915954803|1.7381055343773806|-1.1254995525564526|1|0|True|1|1
18070|2,3,6-trichloroquinoxaline|Clc1ccc2nc(Cl)c(Cl)nc2c1|13|233.485|3.59|25.78|2|0|0.0|0|2|2|13|0|0.6948052015270239|0.2487956174730164|2.1151282115472867|-1.2731588891090075|1|0|False|1|1
18075|2-(1H-benzimidazol-2-yl)phenol|Oc1ccccc1-c1nc2ccccc2[nH]1|16|210.236|2.935500000000001|48.91|2|2|0.0|1|3|3|16|0|0.6483532756419874|0.3934477162536471|1.861392010536548|-0.5672314699242688|1|0|False|1|1
18083|4-morpholin-4-yl-2-(2-morpholin-4-ylethyl)-2-phenylbutanamide|NC(=O)C(CCN1CCOCC1)(CCN1CCOCC1)c1ccccc1|26|361.4860000000001|0.8543000000000021|68.03|5|1|0.65|8|3|1|26|0|0.743649535299996|0.5422619038746699|2.511537384200503|-0.6975258202376501|1|0|False|1|1
18085|(2,2,2-trichloro-1-phenylethyl)benzene|ClC(Cl)(Cl)C(c1ccccc1)c1ccccc1|17|285.60100000000006|5.188700000000003|0.0|0|0|0.1428571428571428|2|2|2|17|0|0.6662458115813633|0.2787956792091026|1.966632927994402|-0.1762053340703588|0|0|False|1|1
18088|2-chloro-4,6-diphenoxy-1,3,5-triazine|Clc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1|21|299.717|4.109600000000002|57.13000000000001|5|0|0.0|4|3|3|21|0|0.725349968176998|0.6733374572170162|1.9876805931368848|-0.7309406173616713|1|0|False|1|1
18089|2-[(2,4-dichlorophenyl)methylidene]propanedinitrile|N#CC(C#N)=Cc1ccc(Cl)cc1Cl|14|223.06199999999995|3.423960000000001|47.58|2|0|0.0|1|1|1|14|0|0.6843624299229385|0.2115222723586469|2.495583419700236|-1.6072921350807927|1|0|True|1|1
18090|2-[(2,4-dimethoxyphenyl)methylidene]propanedinitrile|COc1ccc(C=C(C#N)C#N)c(OC)c1|16|214.224|2.13436|66.03999999999999|4|0|0.1666666666666666|3|1|1|16|0|0.7227231651060445|0.3659514815863285|2.338405468355326|-0.7700840151928061|1|0|True|1|1
18092|2-(naphthalen-1-ylmethylidene)propanedinitrile|N#CC(C#N)=Cc1cccc2ccccc12|16|204.232|3.270360000000001|47.58|2|0|0.0|1|2|2|16|0|0.6690662114283097|0.2931180042112001|2.220111017154352|-0.9990955614508998|1|0|True|1|1
18093|2-(naphthalen-2-ylmethylidene)propanedinitrile|N#CC(C#N)=Cc1ccc2ccccc2c1|16|204.232|3.270360000000001|47.58|2|0|0.0|1|2|2|16|0|0.6690662114283097|0.2931180042112001|2.2105511509336164|-0.7020620385802998|1|0|True|1|1
18097|1-(2-nitrophenyl)pyrrole-2,5-dione|O=C1C=CC(=O)N1c1ccccc1[N+](=O)[O-]|16|218.168|1.0241999999999998|80.52|4|0|0.0|2|2|1|16|0|0.4213678344424499|0.3360895214015733|2.2911932305930875|-0.9424270967094374|1|0|False|1|1
18099|3-bromo-4-hydroxy-5-methoxybenzaldehyde|COc1cc(C=O)cc(Br)c1O|12|231.045|1.9758|46.53|3|1|0.125|2|1|1|12|0|0.7911936231333779|0.3280486095334254|2.116315599869377|0.6061944013893417|1|0|False|1|1
18100|3,5-dibromo-4-hydroxybenzaldehyde|O=Cc1cc(Br)c(O)c(Br)c1|11|279.915|2.7297|37.3|2|1|0.0|1|1|1|11|0|0.8029106414255571|0.2502790338464821|2.3577541824510764|0.539083581610782|1|0|False|1|1
18101|1-chloro-3-(4-chlorophenyl)benzene|Clc1ccc(-c2cccc(Cl)c2)cc1|14|223.102|4.660400000000002|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.305536739538292|-1.0908980378426498|1|0|False|1|1
18102|1,2-dichloro-4-phenylbenzene|Clc1ccc(-c2ccccc2)cc1Cl|14|223.102|4.660400000000002|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.3072052010767532|-0.9844168518027212|1|0|False|1|1
18104|1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one|CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2|30|425.5980000000002|3.8820000000000032|47.02000000000001|6|1|0.4583333333333333|8|4|2|30|0|0.6479013320403016|0.7237208104679514|2.4163297356559603|-1.016207846468417|1|0|False|1|1
18105|2-(2,3-dichlorophenoxy)acetic acid|O=C(O)COc1cccc(Cl)c1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.7412643653934428|-1.2284706746627465|1|0|False|1|1
18106|4-(dimethylamino)-2-methyl-2-phenylbutanamide|CN(C)CCC(C)(C(N)=O)c1ccccc1|16|220.31600000000003|1.3812999999999993|46.33|2|1|0.4615384615384615|5|1|1|16|2|0.8145816794618721|0.3055102116474391|2.746932762725651|-0.5851154311517688|1|0|False|1|1
18107|4-(dimethylamino)-2-ethyl-2-phenylbutanamide|CCC(CCN(C)C)(C(N)=O)c1ccccc1|17|234.343|1.7713999999999996|46.33|2|1|0.5|6|1|1|17|2|0.8151164485958041|0.3149380583651874|2.8134850373753|-0.4625830201371587|1|0|False|1|1
18108|2-[2-(dimethylamino)ethyl]-3-methyl-2-phenylbutanamide|CC(C)C(CCN(C)C)(C(N)=O)c1ccccc1|18|248.37|2.0173999999999994|46.33|2|1|0.5333333333333333|6|1|1|18|2|0.8368765758086324|0.32098067712382|2.9229733046035804|-0.2267412964731555|1|0|False|1|1
18109|2-methyl-2-phenyl-4-piperidin-1-ylbutanamide|CC(CCN1CCCCC1)(C(N)=O)c1ccccc1|19|260.381|2.3056|46.33|2|1|0.5625|5|2|1|19|2|0.8827432434351762|0.3237723161679582|2.577434065725928|-0.8196240874491787|1|0|False|1|1
18110|2-ethyl-2-phenyl-4-piperidin-1-ylbutanamide|CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1|20|274.408|2.6957000000000013|46.33|2|1|0.5882352941176471|6|2|1|20|2|0.8666548845483746|0.3330007149673727|2.712688501938328|-0.7218127384181396|1|0|False|1|1
18111|3-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)butanamide|CC(C)C(CCN1CCCCC1)(C(N)=O)c1ccccc1|21|288.43499999999995|2.941700000000001|46.33|2|1|0.6111111111111112|6|2|1|21|2|0.8745389229660456|0.338841800576499|2.8029143575835995|-0.5157037153144236|1|0|False|1|1
18112|2-phenyl-4-piperidin-1-yl-2-(2-piperidin-1-ylethyl)butanamide|NC(=O)C(CCN1CCCCC1)(CCN1CCCCC1)c1ccccc1|26|357.54200000000003|3.161700000000001|49.57000000000001|3|1|0.6818181818181818|8|3|1|26|0|0.7773793724270135|0.4377239113142159|2.392216331568923|-0.5176763911732306|1|0|False|1|1
18113|2-methyl-4-morpholin-4-yl-2-phenylbutanamide|CC(CCN1CCOCC1)(C(N)=O)c1ccccc1|19|262.353|1.1519000000000006|55.56|3|1|0.5333333333333333|5|2|1|19|2|0.8658342206730625|0.4071620909324773|2.661400732392593|-1.0657338324846997|1|0|False|1|1
18114|2-ethyl-4-morpholin-4-yl-2-phenylbutanamide|CCC(CCN1CCOCC1)(C(N)=O)c1ccccc1|20|276.38|1.542|55.56|3|1|0.5625|6|2|1|20|2|0.857260987053417|0.4202220823451199|2.792235870359379|-0.9556169962018848|1|0|False|1|1
18115|furan-2-ylmethyl(1-phenylpropan-2-yl)azanium;acetate|CC(Cc1ccccc1)[NH2+]Cc1ccco1|16|216.304|1.9742|29.75|1|1|0.2857142857142857|5|2|2|16|2|0.8133424070982725|0.3240098031965713|3.3772810061694907|-0.4823113867114688|1|0|False|1|1
18116|N-(furan-2-ylmethyl)-1-phenylpropan-2-amine|CC(Cc1ccccc1)NCc1ccco1|16|215.296|3.000400000000001|25.17|2|1|0.2857142857142857|5|2|2|16|2|0.8290553914794404|0.3776957663944645|2.1954823154984613|-1.0040936873780375|1|0|False|1|1
18119|2-naphthalen-1-yl-4-piperidin-1-yl-2-(2-piperidin-1-ylethyl)butanenitrile|N#CC(CCN1CCCCC1)(CCN1CCCCC1)c1cccc2ccccc12|29|389.5870000000001|5.353180000000006|30.270000000000003|3|0|0.5769230769230769|7|4|2|29|0|0.6390416202128261|0.4878966185271097|2.4888135798396505|-0.6448118510929137|0|0|False|1|1
18120|2-methyl-4-morpholin-4-yl-2-naphthalen-1-ylbutanenitrile|CC(C#N)(CCN1CCOCC1)c1cccc2ccccc12|22|294.398|3.3433800000000025|36.260000000000005|3|0|0.4210526315789473|4|3|2|22|2|0.8674161994239367|0.4508388048051157|2.837025706952268|-1.034399681521691|1|0|False|1|1
18122|2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid|O=C(c1ccc(Cc2ccccc2)cc1)C(O)S(=O)(=O)O|21|306.33900000000006|1.6663|91.67|4|2|0.1333333333333333|5|2|2|21|2|0.6473447169136104|0.7364554426767456|2.4508002722533853|0.0038637299247618|1|0|False|1|1
18124|1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid|O=C(c1ccc(CCc2ccccc2)cc1)C(O)S(=O)(=O)O|22|320.3660000000001|1.8607|91.67|4|2|0.1875|6|2|2|22|2|0.6259662322404239|0.756165969723177|2.451217348660972|0.0452714782317545|1|0|False|1|1
18129|(3-bromophenyl)urea|NC(=O)Nc1cccc(Br)c1|11|215.04999999999995|1.9397|55.120000000000005|1|2|0.0|1|1|1|11|0|0.738312814635571|0.2157746991440635|1.6634987978356914|-1.9101499550145|1|0|False|1|1
18130|1-bromo-4-[1-(4-bromophenyl)-2,2,2-trichloroethyl]benzene|ClC(Cl)(Cl)C(c1ccc(Br)cc1)c1ccc(Br)cc1|19|443.3930000000001|6.713700000000004|0.0|0|0|0.1428571428571428|2|2|2|19|0|0.4526187114662862|0.3150186083764482|2.2736912512168246|-0.2903875175752684|0|0|False|1|1
18131|2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-diethyl-methylazanium;iodide|CC[N+](C)(CC)CCOc1cccc2c1OCCO2|19|266.361|2.3230000000000004|27.69|3|0|0.6|6|2|1|19|0|0.7396191887101832|0.2970397253470664|2.667361764037338|-0.1818060411952105|1|0|False|1|1
18132|2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOc1cccc2c1OCCO2|19|266.361|2.3230000000000004|27.69|3|0|0.6|6|2|1|19|0|0.7396191887101832|0.2970397253470664|2.667361764037338|-0.1818060411952105|1|0|False|1|1
18152|2-N,2-N-diethyl-6-methoxy-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(NC(C)C)nc(OC)n1|17|239.323|1.5466999999999995|63.17|6|1|0.7272727272727273|6|1|1|17|0|0.8122387952186556|0.465565653206394|2.5432297925428973|-1.408278874837418|1|0|False|1|1
18153|6-chloro-4-N-methyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CNc1nc(Cl)nc(NC(C)C)n1|13|201.66100000000003|1.3869999999999998|62.73|5|2|0.5714285714285714|3|1|1|13|0|0.7740326797229308|0.4433523879666168|2.5147619478110244|-0.8893883385807537|1|0|False|1|1
18154|2-(3,6-dichloro-2-methoxyphenyl)acetic acid|COc1c(Cl)ccc(Cl)c1CC(=O)O|14|235.066|2.6291|46.53|2|1|0.2222222222222222|3|1|1|14|0|0.8752791656414532|0.2928018290165765|2.107448153259705|-0.3913765015709143|1|0|False|1|1
18156|1-[3-(2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione|O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1|20|268.228|0.5454|74.76|4|0|0.0|2|3|1|20|0|0.7338099730678563|0.3508548858043159|2.5838270311451126|-0.4174486714922499|1|0|False|1|1
18160|4-[(4-methoxyphenyl)diazenyl]-N,N-dimethylaniline|COc1ccc(N=Nc2ccc(N(C)C)cc2)cc1|19|255.32100000000003|4.176600000000003|37.190000000000005|4|0|0.2|4|2|2|19|0|0.7685152917750375|0.5066176532348238|2.042802789678364|-0.8610427270666263|1|0|True|1|1
18161|4-[(2-methoxyphenyl)diazenyl]-N,N-dimethylaniline|COc1ccccc1N=Nc1ccc(N(C)C)cc1|19|255.321|4.176600000000003|37.190000000000005|4|0|0.2|4|2|2|19|0|0.7685152917750375|0.5066176532348238|2.1228694563450308|-1.1116979824172422|1|0|True|1|1
18166|N,N-dimethyl-4-[(2-nitrophenyl)diazenyl]aniline|CN(C)c1ccc(N=Nc2ccccc2[N+](=O)[O-])cc1|20|270.292|4.076200000000003|71.1|5|0|0.1428571428571428|4|2|2|20|0|0.4771846266405664|0.6123282490974519|2.28570727890792|-1.52299284595309|1|0|True|1|1
18167|4-[(2-chlorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccccc2Cl)cc1|18|259.74|4.821400000000003|27.96|3|0|0.1428571428571428|3|2|2|18|0|0.7263518288612854|0.387799863651141|2.162541217847119|-1.5017693519487163|1|0|True|1|1
18168|N,N-dimethyl-4-[(4-methylphenyl)diazenyl]aniline|Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1|18|239.32200000000003|4.476420000000004|27.96|3|0|0.2|3|2|2|18|0|0.7257720205006495|0.3795096391281048|2.061925833231733|-1.0481531716571613|1|0|True|1|1
18178|1-phenyl-1,2,3,4-tetrahydronaphthalene|c1ccc(C2CCCc3ccccc32)cc1|16|208.30400000000003|4.154800000000003|0.0|0|0|0.25|1|3|2|16|2|0.6599527170213048|0.2394465203190268|2.1138534693446136|0.1086924124041125|1|0|False|1|1
18179|2,4-dichloro-6-phenylsulfanyl-1,3,5-triazine|Clc1nc(Cl)nc(Sc2ccccc2)n1|15|258.13300000000004|3.329600000000001|38.67|4|0|0.0|2|2|2|15|0|0.827669945863991|0.4489671717108761|2.232256553508746|-1.1421525814121398|1|0|False|1|1
18183|1-tert-butyl-4-(2-chlorosulfinyloxycyclohexyl)oxybenzene|CC(C)(C)c1ccc(OC2CCCCC2OS(=O)Cl)cc1|21|330.87699999999995|4.508200000000004|35.53|3|0|0.625|4|2|1|21|6|0.7619418001229918|0.3308055577615135|3.5863171362761914|-0.1631365570239191|1|0|False|1|1
18186|N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline|CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1|22|298.346|4.856400000000004|71.1|5|0|0.25|6|2|2|22|0|0.4342367157142285|0.6527909552757144|2.295290602844325|-1.4057946350936277|1|0|True|1|1
18187|4-[(3,4-dimethylphenyl)diazenyl]-N,N-dimethylaniline|Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C|19|253.349|4.784840000000004|27.96|3|0|0.25|3|2|2|19|0|0.7229733791748933|0.3853180134375641|2.1793682468626887|-1.1922892686839424|1|0|True|1|1
18192|1-dodecylpyridin-1-ium;iodide|CCCCCCCCCCCC[n+]1ccccc1|18|248.434|4.895000000000005|3.88|0|0|0.7058823529411765|11|1|1|18|0|0.3874074842635036|0.1659170290485733|2.1371338585028|0.0851606958136167|1|0|False|1|1
18194|7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione|O=C1OC(=O)c2cc([N+](=O)[O-])cc3cccc1c23|18|243.174|2.0586|86.51|5|0|0.0|1|3|2|18|0|0.3308658709137896|0.4774237386655764|2.3764966567611445|-0.1585493494271388|1|0|False|1|1
18195|6-chloro-4-N-ethyl-2-N-[2-(trichloromethylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine|CCNc1nc(Cl)nc(NCCSC(Cl)(Cl)Cl)n1|18|351.09|3.429600000000001|62.73|6|2|0.625|6|1|1|18|0|0.6049602681791365|0.5404025470843221|3.106129397734458|-1.1893265533088555|1|0|False|1|1
18215|2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole|FC(F)(F)c1ccccc1CC1=NCCN1|16|228.217|2.2496|24.39|2|1|0.3636363636363636|2|2|1|16|0|0.8244449621763906|0.2288478382338024|2.525653090732946|-0.8010614919107188|1|0|False|1|1
18217|2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole|FC(F)(F)c1cccc(CC2=NCCN2)c1|16|228.217|2.2496|24.39|2|1|0.3636363636363636|2|2|1|16|0|0.8244449621763906|0.2288478382338024|2.4406869368867934|-0.935632329860381|1|0|False|1|1
18218|2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole|FC(F)(F)c1ccc(CC2=NCCN2)cc1|16|228.217|2.2496|24.39|2|1|0.3636363636363636|2|2|1|16|0|0.8244449621763907|0.2288478382338024|2.389105398425256|-0.6938589976141313|1|0|False|1|1
18221|[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-(2-phenylethyl)azanium;bromide|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CCc1ccccc1|23|311.449|3.561040000000003|29.1|1|1|0.35|6|2|2|23|0|0.8120815998498184|0.3653095557092788|2.213167657589219|-0.5057553057573999|1|0|False|1|1
18222|[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-(2-phenylethyl)azanium|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CCc1ccccc1|23|311.449|3.561040000000003|29.1|1|1|0.35|6|2|2|23|0|0.8120815998498184|0.3653095557092788|2.213167657589219|-0.5057553057573999|1|0|False|1|1
18226|1-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydroquinolin-2-one;2,4,6-trinitrophenolate|O=C1CCc2ccccc2N1CC[NH+]1CCOCC1|19|261.345|-0.1190999999999991|33.980000000000004|2|1|0.5333333333333333|3|3|1|19|0|0.8230198481655843|0.2637661107607815|3.575793449019023|-0.8180468074482631|1|0|False|1|1
18227|1-(2-morpholin-4-ylethyl)-3,4-dihydroquinolin-2-one|O=C1CCc2ccccc2N1CCN1CCOCC1|19|260.33699999999993|1.298|32.78|3|0|0.5333333333333333|3|3|1|19|0|0.8209566405299529|0.2771483364465124|2.024329438030012|-1.4787781251016314|1|0|False|1|1
18228|dimethyl-[2-(2-oxo-3,4-dihydroquinolin-1-yl)ethyl]azanium;chloride|C[NH+](C)CCN1C(=O)CCc2ccccc21|16|219.308|0.1103000000000014|24.75|1|1|0.4615384615384615|3|2|1|16|0|0.7666265530783207|0.1963074031859911|3.1788653984252555|-0.6856849427800501|1|0|False|1|1
18229|1-[2-(dimethylamino)ethyl]-3,4-dihydroquinolin-2-one|CN(C)CCN1C(=O)CCc2ccccc21|16|218.3|1.5273999999999996|23.55|2|0|0.4615384615384615|3|2|1|16|0|0.7678112544139511|0.2011524120140038|1.9645669368867933|-1.197544380097175|1|0|False|1|1
18259|2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl-methylazanium;chloride|CCOC(C(=O)OCC[NH2+]C)(c1ccccc1)c1ccccc1|23|314.40500000000003|1.7031000000000007|52.14|3|1|0.3157894736842105|8|2|2|23|0|0.5959436703996415|0.5895395018613283|2.961685227519288|-0.1625391499494608|1|0|False|1|1
18261|ethyl-[2-(2-methoxy-2,2-diphenylacetyl)oxyethyl]-methylazanium;chloride|CC[NH+](C)CCOC(=O)C(OC)(c1ccccc1)c1ccccc1|24|328.432|1.6544000000000012|39.97|3|1|0.35|8|2|2|24|2|0.7493062694620647|0.5585008389987084|3.53966166676458|-0.0667321868597333|1|0|False|1|1
18263|2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl-ethyl-methylazanium;chloride|CCOC(C(=O)OCC[NH+](C)CC)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.0445|39.97|3|1|0.3809523809523809|9|2|2|25|2|0.7091793188126136|0.5066679601414922|3.555279550866316|-0.106176098402504|1|0|False|1|1
18265|2-(2-methoxy-2,2-diphenylacetyl)oxyethyl-methyl-propan-2-ylazanium;chloride|COC(C(=O)OCC[NH+](C)C(C)C)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.0429000000000004|39.97|3|1|0.3809523809523809|8|2|2|25|2|0.7465550813854728|0.5699493439519714|3.5237441972058914|-0.051832453107964|1|0|False|1|1
18267|2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl-methyl-propan-2-ylazanium;chloride|CCOC(C(=O)OCC[NH+](C)C(C)C)(c1ccccc1)c1ccccc1|26|356.48600000000005|2.4330000000000007|39.97|3|1|0.4090909090909091|9|2|2|26|2|0.7017344484599359|0.5160521941687443|3.5418819808255906|-0.0971304608720423|1|0|False|1|1
18275|azanium;2,4-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1H-pyrimidin-6-olate|O=C1NC(=O)C(=Nc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)N1|19|266.14899999999994|-3.4247000000000014|176.40999999999997|7|4|0.0|1|2|1|19|0|0.4107261066964586|0.1784460578957709|3.597453468411395|-0.5310540588421685|0|0|True|1|1
18276|5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)imino]-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(=Nc2c(O)[nH]c(=O)[nH]c2=O)C(=O)N1|19|267.157|-2.792700000000001|173.57999999999998|7|5|0.0|1|2|1|19|0|0.3671872697314715|0.1359976301532461|3.269519531759811|-0.4661475068396948|0|0|True|1|1
18283|1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O|16|224.216|-0.7090799999999999|84.32|5|2|0.4|2|2|1|16|4|0.6498890462135971|0.406330949617662|3.582011471393738|0.952976324214325|1|0|False|1|1
18284|1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium;chloride|Cc1[nH]c2ccccc2c1C=CC1=[N+](C)c2ccccc2C1(C)C|24|315.44000000000005|5.195720000000004|18.8|0|1|0.2272727272727272|2|4|3|24|0|0.6271576007620969|0.2806608892042375|2.677381446523956|0.1286377417106708|0|0|True|1|1
18285|1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium|Cc1[nH]c2ccccc2c1C=CC1=[N+](C)c2ccccc2C1(C)C|24|315.44000000000005|5.195720000000004|18.8|0|1|0.2272727272727272|2|4|3|24|0|0.6271576007620969|0.2806608892042375|2.677381446523956|0.1286377417106708|0|0|True|1|1
18286|2,4,6-trinitrobenzene-1,3,5-triamine|Nc1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-]|18|258.15|0.1578000000000001|207.48|9|3|0.0|3|1|1|18|0|0.3818433816266333|0.184862404904456|2.85506236025898|-0.3571517380336388|0|0|False|1|1
18289|2-amino-2,2-diphenylacetic acid|NC(C(=O)O)(c1ccccc1)c1ccccc1|17|227.263|1.9735|63.32000000000001|2|2|0.0714285714285714|3|2|2|17|0|0.842230711796554|0.4409607105445018|2.058588697225172|-0.0791861483412058|1|0|False|1|1
18290|3-(4-bromophenyl)-1-methoxy-1-methylurea|CON(C)C(=O)Nc1ccc(Br)cc1|14|259.10299999999995|2.4742000000000006|41.57|2|1|0.2222222222222222|2|1|1|14|0|0.8287384573846017|0.2697212720738774|1.979351435894568|-1.6696663535309142|1|0|False|1|1
18295|3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide|CCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21|26|379.57400000000007|6.085600000000005|7.12|3|0|0.2272727272727272|4|4|3|26|0|0.5067499108225498|0.3495209751212024|2.8855150279252|-1.039947806848592|0|0|True|1|1
18296|3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole|CCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21|26|379.57400000000007|6.085600000000005|7.12|3|0|0.2272727272727272|4|4|3|26|0|0.5067499108225498|0.3495209751212024|2.8855150279252|-1.039947806848592|0|0|True|1|1
18299|benzo[b]pyrene-6,12-dione|O=c1c2ccc3cccc4c(=O)cc(c5ccccc15)-c2c34|22|282.29800000000006|3.847000000000001|34.14|2|0|0.0|0|5|3|22|0|0.3192214301264677|0.3089372475087668|2.249706049494449|0.2437345311502136|1|0|False|1|1
18300|benzo[b]pyrene-1,6-dione|O=C1C=Cc2ccc3c4c(ccc1c24)-c1ccccc1C3=O|22|282.29800000000006|4.260700000000003|34.14|2|0|0.0|0|5|3|22|0|0.4826580506182691|0.3092290895096504|2.400810857186757|0.7708677842196817|1|0|False|1|1
18301|benzo[a]pyrene-3,6-dione|O=C1C=Cc2ccc3c4c(ccc1c24)C(=O)c1ccccc1-3|22|282.298|4.260700000000003|34.14|2|0|0.0|0|5|3|22|0|0.4826580506182691|0.3092290895096504|2.400810857186757|0.7708677842196817|1|0|False|1|1
18304|6-chloro-2-N,4-N-dipropyl-1,3,5-triazine-2,4-diamine|CCCNc1nc(Cl)nc(NCCC)n1|15|229.715|2.1688|62.73|5|2|0.6666666666666666|6|1|1|15|0|0.7829771079340333|0.5037421678068629|2.282951800122598|-1.02197908811896|1|0|False|1|1
18305|3-ethyl-2-[7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;iodide|CCN1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21|29|417.62300000000016|6.807900000000006|7.12|3|0|0.16|6|4|3|29|0|0.3212396432259815|0.3684745666747124|3.1286580436931715|-0.7712227976433065|0|0|False|1|1
18310|pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),9,11(16),12,14-nonaen-19-one|O=C1c2cccc3ccc4ccc5cccc1c5c4c23|20|254.288|4.6906000000000025|17.07|1|0|0.0|0|5|4|20|0|0.3662790952852413|0.1898163251950884|2.0729669827189614|0.133890353448175|1|0|False|1|1
18311|benzo[b]fluoren-11-one|O=C1c2ccccc2-c2cc3ccccc3cc21|18|230.266|4.051200000000002|17.07|1|0|0.0|0|4|3|18|0|0.4450950673461231|0.2085831185524083|1.7035167322328435|0.1161896656821944|1|0|False|1|1
18320|1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine|CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1|22|304.52200000000005|6.159800000000006|24.06|2|2|0.7|10|1|1|22|4|0.5406487233847938|0.2283518015553164|2.7856242007802177|-0.3163751706313|0|0|False|1|1
18323|1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1|17|244.20300000000003|-2.8519|124.78|7|4|0.5555555555555556|2|2|1|17|8|0.4435105912731592|0.2186714659775625|3.4839049824931045|1.4898002285532643|1|0|False|1|1
18324|5-chloro-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9-pentaene|CC1=NCCc2c[nH]c3c(Cl)ccc1c23|15|218.687|3.1864000000000017|28.15|1|1|0.25|0|3|2|15|0|0.7037334095148596|0.2484510682219652|3.0374973406286028|0.3286908870166866|1|0|False|1|1
18327|6-bromo-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(Br)nc(NCC)n1|13|246.112|1.4976999999999998|62.73|5|2|0.5714285714285714|4|1|1|13|0|0.8423534048084726|0.4901504306595893|2.832182057701134|-0.7717557847004384|1|0|False|1|1
18329|1-chloro-4-(4-chlorophenyl)sulfinylbenzene|O=S(c1ccc(Cl)cc1)c1ccc(Cl)cc1|16|271.168|4.160100000000002|17.07|1|0|0.0|2|2|2|16|0|0.8010983743775292|0.2218662682244202|2.080871552271409|-0.62091699117275|1|0|False|1|1
18331|4-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine|CC(C)N(c1ccccc1)c1ccc(N)cc1|17|226.323|3.8153000000000015|29.26|2|1|0.2|3|2|2|17|0|0.8061537183034434|0.367653699123006|1.964241581840556|-0.5755406796398175|1|0|True|1|1
18332|3-[bis(2-chloroethyl)amino]benzoic acid|O=C(O)c1cccc(N(CCCl)CCCl)c1|16|262.1359999999999|2.668800000000001|40.54|2|1|0.3636363636363636|6|1|1|16|0|0.8010693959496886|0.3170334890080092|2.22774008373994|-0.653139859252175|1|0|False|1|1
18333|2-[bis(2-chloroethyl)amino]benzoic acid|O=C(O)c1ccccc1N(CCCl)CCCl|16|262.1359999999999|2.668800000000001|40.54|2|1|0.3636363636363636|6|1|1|16|0|0.8010693959496886|0.3170334890080092|2.263872251572108|-0.5971762191405438|1|0|False|1|1
18334|3,4,5-trimethoxybenzamide|COc1cc(C(N)=O)cc(OC)c1OC|15|211.217|0.8112999999999999|70.78|4|1|0.3|4|1|1|15|0|0.799601083891209|0.4501063198261122|1.6857858111116073|-0.19200251012056|1|0|False|1|1
18340|2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;hydrochloride|COc1ccc(OC)c(C(O)CNC(=O)CN)c1|18|254.286|-0.1878999999999994|93.81|5|3|0.4166666666666667|6|1|1|18|2|0.6540368201081146|0.4465669291182282|2.469855388591021|-0.5934252657205221|1|0|False|1|1
18343|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione|CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O|17|246.194|-1.6851999999999996|104.55|6|3|0.5555555555555556|1|2|1|17|8|0.5484019207554993|0.3126320658718193|3.610332741690428|0.7868512061868354|1|0|False|1|1
18350|[2-(4-butoxycarbonyl-2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;chloride|CCCCOC(=O)c1cc(C)c(NC(=O)C[NH+](CC)CC)c(C)c1|24|335.4680000000001|2.12354|59.84|3|2|0.5789473684210527|9|1|1|24|0|0.5367557193279646|0.3982034731233418|3.1014214430432725|-0.6157674607631709|1|0|False|1|1
18354|2-chlorofluoren-9-one|O=C1c2ccccc2-c2ccc(Cl)cc21|15|214.651|3.551400000000002|17.07|1|0|0.0|0|3|2|15|0|0.5594223417471355|0.1863071822277458|1.63387408481465|-0.2904029365907333|1|0|False|1|1
18355|N-(9-oxofluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2|18|237.258|2.8564000000000007|46.17|2|1|0.0666666666666666|1|3|2|18|0|0.7069717934152957|0.3577970600286048|1.715248005177436|-0.6181791981215999|1|0|False|1|1
18356|2-nitrofluoren-9-one|O=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21|17|225.203|2.8062000000000014|60.21|3|0|0.0|1|3|2|17|0|0.4722335241186587|0.3856717314253862|1.8151242741482465|-0.5829367621729998|1|0|False|1|1
18359|N-(2-chloro-5-ethylphenyl)-4-(diethylamino)butanamide|CCc1ccc(Cl)c(NC(=O)CCCN(CC)CC)c1|20|296.842|3.962900000000003|32.34|2|1|0.5625|8|1|1|20|0|0.7872516126218337|0.302387060382775|1.9191773338529767|-1.7249704865326403|1|0|False|1|1
18360|2-[(4-tert-butylphenoxy)methyl]oxirane|CC(C)(C)c1ccc(OCC2CO2)cc1|15|206.285|2.761700000000001|21.76|2|0|0.5384615384615384|3|2|1|15|2|0.709232127531685|0.1988006253100666|2.278237315426839|-0.4856250392305267|1|0|False|1|1
18361|2-(N-cyclohexylanilino)ethyl-methyl-di(propan-2-yl)azanium;iodide|CC(C)[N+](C)(CCN(c1ccccc1)C1CCCCC1)C(C)C|23|317.5410000000001|5.0891000000000055|3.24|1|0|0.7142857142857143|7|2|1|23|0|0.6332074041172487|0.2667566369416695|2.738661647973835|-0.3697198177824305|0|0|False|1|1
18362|2-(N-cyclohexylanilino)ethyl-methyl-di(propan-2-yl)azanium|CC(C)[N+](C)(CCN(c1ccccc1)C1CCCCC1)C(C)C|23|317.5410000000001|5.0891000000000055|3.24|1|0|0.7142857142857143|7|2|1|23|0|0.6332074041172487|0.2667566369416695|2.738661647973835|-0.3697198177824305|0|0|False|1|1
18367|1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one|O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1|25|341.42600000000004|3.7722000000000016|40.540000000000006|3|1|0.3809523809523809|6|3|2|25|0|0.8132411862992158|0.6011948852892773|2.050595466945873|-0.7622349548224957|1|0|False|1|1
18372|2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine|Clc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1|25|343.81700000000006|5.526000000000004|38.67|3|0|0.0|3|4|4|25|0|0.4908770250941236|0.4465099258732544|1.6041568441025635|-0.7648400743164838|0|0|False|1|1
18373|2,4,6-tris(4-chlorophenyl)-1,3,5-triazine|Clc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)n2)cc1|27|412.70700000000016|6.832800000000004|38.67|3|0|0.0|3|4|4|27|0|0.3698440193940149|0.4672593671759219|1.5406168918945171|-0.6369034329087073|0|0|False|1|1
18377|3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid|Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I|24|662.0030000000003|4.204100000000002|83.63000000000001|3|2|0.125|5|2|2|24|0|0.3719694666098118|0.6562900516735124|2.7175549341675325|-0.7452037796244583|0|0|False|1|1
18380|2-(4-nonylphenoxy)acetic acid|CCCCCCCCCc1ccc(OCC(=O)O)cc1|20|278.392|4.443100000000003|46.53|2|1|0.5882352941176471|11|1|1|20|0|0.6084878447275217|0.2505818283274691|1.6561684269703854|-0.13099978899491|1|0|False|1|1
18381|(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|30|470.3340000000002|3.2021200000000007|112.74|6|2|0.3684210526315789|4|4|2|30|6|0.660289548252613|0.7642490951843737|3.6656237643204976|-0.3124874770479234|1|0|False|1|1
18382|N-(2-chloro-5-ethylphenyl)-2-(diethylamino)acetamide|CCc1ccc(Cl)c(NC(=O)CN(CC)CC)c1|18|268.78799999999995|3.1827000000000014|32.34|2|1|0.5|6|1|1|18|0|0.8594376733661856|0.3030085356607934|1.8860374040138923|-1.951248470515156|1|0|False|1|1
18383|2-(diethylamino)-N-(5-ethyl-2-methoxyphenyl)acetamide|CCc1ccc(OC)c(NC(=O)CN(CC)CC)c1|19|264.3689999999999|2.5379000000000005|41.57|3|1|0.5333333333333333|7|1|1|19|0|0.8225700605512131|0.3910912722078189|1.8578539731103163|-1.4357587237492897|1|0|False|1|1
18384|2-phenoxy-2-phenylacetic acid|O=C(O)C(Oc1ccccc1)c1ccccc1|17|228.247|2.891300000000001|46.53|2|1|0.0714285714285714|4|2|2|17|2|0.8747302776934651|0.4342857838559507|1.9992760891806365|-0.4724077845248824|1|0|False|1|1
18385|N-[3-(cyclohexylamino)propyl]-2-hydroxy-2-phenylacetamide|O=C(NCCCNC1CCCCC1)C(O)c1ccccc1|21|290.407|2.148599999999999|61.36|3|3|0.5882352941176471|7|2|1|21|2|0.6743428114594759|0.4022831491813257|2.435560814932865|-0.3616196822703761|1|0|False|1|1
18386|1-[(2,4-dimethylphenyl)diazenyl]naphthalen-2-ol|Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1|21|276.33900000000006|5.577640000000005|44.95|3|1|0.1111111111111111|2|3|3|21|0|0.6101593506431455|0.5393659207248014|2.2389182358167847|-0.6608447170425238|0|0|True|1|1
18387|3-amino-2,4,6-triiodobenzoic acid|Nc1c(I)cc(I)c(C(=O)O)c1I|13|514.8260000000001|2.7808|63.32000000000001|2|2|0.0|1|1|1|13|0|0.4475426166443678|0.3324068373355399|3.030638351407428|0.1617544939693077|0|0|False|1|1
18388|2-(3-acetamido-2,4,6-triiodophenyl)acetic acid|CC(=O)Nc1c(I)cc(I)c(CC(=O)O)c1I|17|570.8900000000001|3.0859000000000005|66.4|2|2|0.2|3|1|1|17|0|0.5493427281755974|0.3796410203050502|2.926491057365032|-0.3452828129901058|0|0|False|1|1
18389|2-(3-amino-2,4,6-triiodophenyl)acetic acid|Nc1c(I)cc(I)c(CC(=O)O)c1I|14|528.8530000000002|2.7097000000000007|63.32000000000001|2|2|0.125|2|1|1|14|0|0.458395785783435|0.3554365162333499|3.087911354922907|-0.0594244409143357|0|0|False|1|1
18390|4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-phenylbutanamide|CN(C)CCC(CCN(C)C)(C(N)=O)c1ccccc1|20|277.412|1.3131000000000004|49.57|3|1|0.5625|8|1|1|20|0|0.7793179096476024|0.3934072267398426|2.4990927184683613|-0.3418492704716349|1|0|False|1|1
18397|N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1C(NC(C)=O)CC2|28|384.4320000000002|2.4452|99.88|6|2|0.3333333333333333|4|3|2|28|2|0.8399155039122841|0.7477377244743285|3.060187139058544|0.7240274725889214|1|0|False|1|1
18411|4-(1,3-dioxoisoindol-2-yl)butanoic acid|O=C(O)CCCN1C(=O)c2ccccc2C1=O|17|233.223|1.1474000000000002|74.68|3|1|0.25|4|2|1|17|0|0.7913308315994682|0.4004079562295886|1.7164230466523414|-0.5834088604401176|1|0|False|1|1
18415|2-acetamido-N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide|CC(=O)NCC(=O)Nc1ccc(N(CCCl)CCCl)cc1|21|332.231|2.0452|61.440000000000005|3|2|0.4285714285714285|8|1|1|21|0|0.7164557262302251|0.4476701934705542|2.222953700007766|-1.4343591206317956|1|0|True|1|1
18416|[4-[(2-aminoacetyl)amino]phenyl]-bis(2-chloroethyl)azanium;chloride|NCC(=O)Nc1ccc([NH+](CCCl)CCCl)cc1|18|291.20199999999994|0.5777999999999994|59.56|2|3|0.4166666666666667|7|1|1|18|0|0.6435773426291883|0.3164913332586975|3.8634794259919145|-0.8113550657123556|1|0|True|1|1
18417|2-amino-N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide|NCC(=O)Nc1ccc(N(CCCl)CCCl)cc1|18|290.194|1.8678|58.36000000000001|3|2|0.4166666666666667|7|1|1|18|0|0.7536799564012977|0.4377534015216665|2.2747135798380693|-1.2829734156518002|1|0|True|1|1
18418|(9S,14S)-3,4-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|CC12CCC3c4ccc(O)c(O)c4CCC3C1CCC2=O|21|286.37100000000004|3.5230000000000032|57.53|3|2|0.6111111111111112|0|4|1|21|8|0.7173703176251204|0.3364288984266761|3.65633168380225|2.170199330096533|1|0|True|1|1
18419|N-benzyl-N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)aniline;methanesulfonate|c1ccc(CN(CC2=NCC[NH2+]2)c2ccccc2)cc1|20|266.368|1.6686999999999994|32.21|2|1|0.2352941176470588|5|3|2|20|0|0.8769474759909186|0.4153365411640934|2.997446564622207|-0.740736386571055|1|0|False|1|1
18420|(2-anilino-2-oxoethyl)-dimethyl-(2-phenylethyl)azanium;bromide|C[N+](C)(CCc1ccccc1)CC(=O)Nc1ccccc1|21|283.395|2.9442000000000004|29.1|1|1|0.2777777777777778|6|2|2|21|0|0.8114572780887097|0.3532150215010005|2.0193943896629385|-0.5110027215319141|1|0|False|1|1
18421|(2-anilino-2-oxoethyl)-dimethyl-(2-phenylethyl)azanium|C[N+](C)(CCc1ccccc1)CC(=O)Nc1ccccc1|21|283.395|2.9442000000000004|29.1|1|1|0.2777777777777778|6|2|2|21|0|0.8114572780887097|0.3532150215010005|2.0193943896629385|-0.5110027215319141|1|0|False|1|1
18422|(2-anilino-2-oxoethyl)-dimethyl-(3-phenylpropyl)azanium;bromide|C[N+](C)(CCCc1ccccc1)CC(=O)Nc1ccccc1|22|297.422|3.3343000000000016|29.1|1|1|0.3157894736842105|7|2|2|22|0|0.7803697355892433|0.3587829042281847|2.027303576966977|-0.5733551688693725|1|0|False|1|1
18423|(2-anilino-2-oxoethyl)-dimethyl-(3-phenylpropyl)azanium|C[N+](C)(CCCc1ccccc1)CC(=O)Nc1ccccc1|22|297.422|3.3343000000000016|29.1|1|1|0.3157894736842105|7|2|2|22|0|0.7803697355892433|0.3587829042281847|2.027303576966977|-0.5733551688693725|1|0|False|1|1
18424|[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-(3-phenylpropyl)azanium;bromide|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CCCc1ccccc1|24|325.476|3.951140000000003|29.1|1|1|0.3809523809523809|7|2|2|24|0|0.7673755524066838|0.3703512603173201|2.216815123163382|-0.5631303581406749|1|0|False|1|1
18425|[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-(3-phenylpropyl)azanium|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CCCc1ccccc1|24|325.476|3.951140000000003|29.1|1|1|0.3809523809523809|7|2|2|24|0|0.7673755524066838|0.3703512603173201|2.216815123163382|-0.5631303581406749|1|0|False|1|1
18426|(2-anilino-2-oxoethyl)-dimethyl-phenacylazanium;bromide|C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)c1ccccc1|22|297.378|2.5844000000000005|46.17|2|1|0.2222222222222222|6|2|2|22|0|0.6578091354227829|0.4811278962409325|2.1367566078071043|-0.6715428564618543|1|0|False|1|1
18427|(2-anilino-2-oxoethyl)-dimethyl-phenacylazanium|C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)c1ccccc1|22|297.378|2.5844000000000005|46.17|2|1|0.2222222222222222|6|2|2|22|0|0.6578091354227829|0.4811278962409325|2.1367566078071043|-0.6715428564618543|1|0|False|1|1
18428|[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-phenacylazanium;bromide|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(=O)c1ccccc1|24|325.432|3.201240000000002|46.17|2|1|0.3|6|2|2|24|0|0.6547095741795326|0.4979989891807463|2.321630006787222|-0.6531357384337831|1|0|False|1|1
18429|[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-phenacylazanium|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(=O)c1ccccc1|24|325.432|3.201240000000002|46.17|2|1|0.3|6|2|2|24|0|0.6547095741795326|0.4979989891807463|2.321630006787222|-0.6531357384337831|1|0|False|1|1
18432|N-(3,4-dichlorophenyl)-N-(dimethylcarbamoyl)benzamide|CN(C)C(=O)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1|22|337.206|4.321800000000003|40.620000000000005|2|0|0.125|2|2|2|22|0|0.8187246862448719|0.3484334056636301|2.17260028026368|-1.1140168898020364|1|0|False|1|1
18441|2-(2-methoxy-2,2-diphenylacetyl)oxyethyl-methylazanium;chloride|C[NH2+]CCOC(=O)C(OC)(c1ccccc1)c1ccccc1|22|300.37800000000004|1.3130000000000013|52.14|3|1|0.2777777777777778|7|2|2|22|0|0.6195277658198058|0.5963169435554166|2.942123357186757|-0.1140372633574363|1|0|False|1|1
18449|2,3-bis(bromomethyl)quinoxaline|BrCc1nc2ccccc2nc1CBr|14|315.996|3.4196000000000017|25.78|2|0|0.2|2|2|2|14|0|0.7935941434783659|0.3040563819361867|2.507825970307524|-0.5764228890914359|1|0|False|1|1
18454|dimethyl-[2-[2-(2-methylbutoxy)-2,2-diphenylacetyl]oxyethyl]azanium;chloride|CCC(C)COC(C(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1|27|370.513|2.680600000000001|39.97|3|1|0.4347826086956521|10|2|2|27|2|0.6538836354490781|0.4677698864585289|3.595112028708797|0.0403605234664048|1|0|False|1|1
18456|dimethyl-[2-[2-(2-methylpentoxy)-2,2-diphenylacetyl]oxyethyl]azanium;chloride|CCCC(C)COC(C(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1|28|384.54|3.070700000000002|39.97|3|1|0.4583333333333333|11|2|2|28|2|0.6054699434636188|0.4600552097520567|3.603782085883872|0.1421896701524975|1|0|False|1|1
18464|3,5-dibromo-2-hydroxybenzoic acid|O=C(O)c1cc(Br)cc(Br)c1O|12|295.914|2.6154|57.53|2|2|0.0|1|1|1|12|0|0.8372111906498011|0.2868061319770916|2.107649749993445|-0.0036117940727333|1|0|False|1|1
18466|1-(benzenesulfonyl)-3-butylurea|CCCCNC(=O)NS(=O)(=O)c1ccccc1|17|256.327|1.4746|75.27000000000001|3|2|0.3636363636363636|5|1|1|17|0|0.7833658637754258|0.4290251336309754|1.74067443781437|-1.3451397545790469|1|0|False|1|1
18469|3-[1-(2-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid|COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2OC)cc1|26|351.40200000000004|4.178700000000003|60.69|4|1|0.1904761904761904|7|3|3|26|0|0.6936379540619385|0.8518752125482936|2.077889780523952|-0.5325709486709036|1|0|True|1|1
18476|2-[(2,4-dichlorophenoxy)methyl]-1H-benzimidazole|Clc1ccc(OCc2nc3ccccc3[nH]2)c(Cl)c1|19|293.153|4.448700000000001|37.91|2|1|0.0714285714285714|3|3|3|19|0|0.7744101081146072|0.4631219977288912|1.8703018106573843|-1.7665375129115268|1|0|False|1|1
18481|dibenzyl(3-chloropropyl)azanium;chloride|ClCCC[NH+](Cc1ccccc1)Cc1ccccc1|19|274.81500000000005|2.9006000000000016|4.44|0|1|0.2941176470588235|7|2|2|19|0|0.7408075573925936|0.3838609967530235|3.062370646821221|-0.1338474294887894|1|0|False|1|1
18482|N,N-dibenzyl-3-chloropropan-1-amine|ClCCCN(Cc1ccccc1)Cc1ccccc1|19|273.807|4.317700000000004|3.24|1|0|0.2941176470588235|7|2|2|19|0|0.6793906989197342|0.3593121482584052|1.6898063611069336|-0.895137500068263|1|0|False|1|1
18483|4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride|O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1|21|290.382|2.568600000000001|23.550000000000004|3|0|0.5882352941176471|5|3|1|21|2|0.7787660726048818|0.2922907573821875|2.4164281541510224|-1.4906883579630528|1|0|False|1|1
18484|4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1|21|290.382|2.568600000000001|23.550000000000004|3|0|0.5882352941176471|5|3|1|21|2|0.7787660726048818|0.2922907573821875|2.4164281541510224|-1.4906883579630528|1|0|False|1|1
18485|2-(3,4-dichlorophenyl)-1,3-benzoxazole|Clc1ccc(-c2nc3ccccc3o2)cc1Cl|17|264.111|4.801600000000001|26.03|2|0|0.0|1|3|3|17|0|0.6304066471057256|0.2962873659735446|1.7651017466757215|-1.6358187363917116|1|0|False|1|1
18488|2-ethyl-2-hydroxy-N'-(2-methylphenyl)butanehydrazide|CCC(O)(CC)C(=O)NNc1ccccc1C|17|236.31500000000003|1.98922|61.36|3|3|0.4615384615384615|5|1|1|17|0|0.6850947850558056|0.3761567557798978|2.4184277858539343|-0.7743659858977527|1|0|False|1|1
18489|N'-(4-bromophenyl)-2-ethyl-2-hydroxybutanehydrazide|CCC(O)(CC)C(=O)NNc1ccc(Br)cc1|17|301.184|2.4433000000000007|61.36|3|3|0.4166666666666667|5|1|1|17|0|0.7320992207881746|0.4055455849227595|2.4717264480612915|-0.731138787860341|1|0|False|1|1
18490|2-ethyl-2-hydroxy-N'-phenylbutanehydrazide|CCC(O)(CC)C(=O)NNc1ccccc1|16|222.28800000000004|1.6807999999999998|61.36|3|3|0.4166666666666667|5|1|1|16|0|0.6641857540554261|0.3687447369552372|2.34170966415952|-0.5972091261718|1|0|False|1|1
18491|2-ethyl-2-hydroxy-N'-(3-methylphenyl)butanehydrazide|CCC(O)(CC)C(=O)NNc1cccc(C)c1|17|236.31500000000003|1.98922|61.36|3|3|0.4615384615384615|5|1|1|17|0|0.6850947850558056|0.3761567557798978|2.4555505283288497|-0.9781872110892822|1|0|False|1|1
18492|2-ethyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide|CCC(O)(CC)C(=O)NNc1ccc(C)cc1|17|236.31500000000003|1.98922|61.36|3|3|0.4615384615384615|5|1|1|17|0|0.6850947850558056|0.3761567557798978|2.369752535017813|-0.7290012252596353|1|0|False|1|1
18493|diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium;bromide|CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.9521000000000006|46.53|3|1|0.3809523809523809|8|2|2|25|0|0.5925737001831433|0.5990179037945468|2.4803870603524665|-0.0990501811716399|1|0|False|1|1
18497|1-cyclohexyl-3-[4-(1-hydroxyethyl)phenyl]sulfonylurea|CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1|22|326.4180000000002|2.0605|95.5|4|3|0.5333333333333333|4|2|1|22|2|0.7889728437463692|0.470659414014151|2.5011565668198603|-0.8077900102696275|1|0|False|1|1
18498|1-(4-acetylphenyl)sulfonyl-3-(azepan-1-yl)urea|CC(=O)c1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1|23|339.41700000000014|1.6680999999999997|95.58|5|2|0.4666666666666667|4|2|1|23|0|0.8136550484674275|0.5421396025584644|2.1927099652815265|-1.1029056239029178|1|0|False|1|1
18499|(2-bromophenyl)methyl-ethyl-dimethylazanium;bromide|CC[N+](C)(C)Cc1ccccc1Br|13|243.168|3.0454000000000017|0.0|0|0|0.4545454545454545|3|1|1|13|0|0.7156100675468327|0.2027109223432291|2.51002656319564|-0.4466004899337923|1|0|False|1|1
18503|1,5-diisocyanatonaphthalene|O=C=Nc1cccc2c(N=C=O)cccc12|16|210.19199999999995|2.774400000000001|58.86|4|0|0.0|2|2|2|16|0|0.5648001280908225|0.4714878421856043|2.8538013181576964|-0.470059323642675|1|0|False|1|1
18504|3-methyl-5-[(4-methylphenyl)methylidene]imidazolidine-2,4-dione|Cc1ccc(C=C2NC(=O)N(C)C2=O)cc1|16|216.24|1.51752|49.41|2|1|0.1666666666666666|1|2|1|16|0|0.571197810639449|0.2474704467985453|2.1477281956280514|-0.6041764863381313|1|0|False|1|1
18506|4,11-diamino-2-butylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone|CCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O|27|363.37300000000016|1.2286|125.25|7|2|0.2|3|4|4|27|0|0.320291280906592|0.558216368001547|2.735062344374404|-0.3110362893186777|1|0|True|1|1
18513|2-[N-(2-hydroxyethyl)-4-methyl-3-[(4-nitrophenyl)diazenyl]anilino]ethanol|Cc1ccc(N(CCO)CCO)cc1N=Nc1ccc([N+](=O)[O-])cc1|25|344.3710000000001|3.1096200000000023|111.56|7|2|0.2941176470588235|8|2|2|25|0|0.4340074680549954|0.6283220376800245|2.6129521152975226|-1.274901211587912|1|0|True|1|1
18514|1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione|O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21|26|358.3500000000001|0.6816|139.12|8|6|0.2222222222222222|6|3|2|26|0|0.3537278122749707|0.2352611752387885|2.619894874079046|0.2544549993213077|0|0|True|1|1
18516|2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethanol|CCN(CCO)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1|24|348.7900000000001|4.482200000000003|91.33|6|1|0.25|7|2|2|24|0|0.4532651409004941|0.7569837485947716|2.5442704618545413|-1.8010501571732005|1|0|True|1|1
18517|1-(3,5-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine|CC1(C)N=C(N)N=C(N)N1c1cc(Cl)cc(Cl)c1|18|286.16600000000005|2.1789000000000005|79.99999999999999|5|2|0.2727272727272727|1|2|1|18|0|0.8299458292495012|0.4303124300514671|2.805161579838069|-0.5186964206792|1|0|False|1|1
18518|1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol;chloride|Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc32)cc1O|21|288.32300000000004|0.9122999999999996|97.53000000000002|4|5|0.25|2|3|2|21|2|0.5306251710625719|0.3196701226454883|3.9078116196435744|0.8619438334533285|0|0|True|1|1
18519|1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol|Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O|21|287.315|1.9385000000000008|92.95|5|5|0.25|2|3|2|21|2|0.544320701774468|0.3403512199232056|2.9874366522381006|1.4038383400238996|1|0|True|1|1
18520|2-chloro-5-(dimethylaminocarbamoyl)benzenesulfonamide|CN(C)NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1|17|277.733|0.1937999999999996|92.5|4|2|0.2222222222222222|3|1|1|17|0|0.7718050121800809|0.4525328596726531|2.189494903518879|-2.0293331927939007|1|0|False|1|1
18524|4-[3-(1,3-dihydroisoindol-2-yl)propyl]morpholine|c1ccc2c(c1)CN(CCCN1CCOCC1)C2|18|246.3539999999999|1.7245|15.71|3|0|0.6|4|3|1|18|0|0.8043859526399317|0.2463349103000914|1.971728246504736|-1.37586251838195|1|0|False|1|1
18525|4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium;diiodide|C[N+]1(CCC[N+]2(C)Cc3ccccc3C2)CCOCC1|20|276.42400000000004|2.0137|9.23|1|0|0.6470588235294118|4|3|1|20|0|0.7645731580588926|0.1529938764795355|3.354510225099661|0.018072517773405|1|0|False|1|1
18526|4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium|C[N+]1(CCC[N+]2(C)Cc3ccccc3C2)CCOCC1|20|276.42400000000004|2.0137|9.23|1|0|0.6470588235294118|4|3|1|20|0|0.7645731580588926|0.1529938764795355|3.354510225099661|0.018072517773405|1|0|False|1|1
18536|1-cyclopentyl-4-(diethylamino)-1-phenylbut-2-yn-1-ol|CCN(CC)CC#CC(O)(c1ccccc1)C1CCCC1|21|285.4310000000001|3.409600000000002|23.47|2|1|0.5789473684210527|5|2|1|21|2|0.8381077775730169|0.284512718658967|3.078795922120758|-0.4223223028973525|1|0|False|1|1
18540|trimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium;iodide|C[N+](C)(C)CCOCC(Cc1cccc2ccccc12)CC1CCCO1|26|356.53000000000026|4.290400000000004|18.46|2|0|0.5652173913043478|9|3|2|26|4|0.4928271445273917|0.2982284839811301|3.3170958421524235|0.351540744388332|1|0|False|1|1
18541|trimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium|C[N+](C)(C)CCOCC(Cc1cccc2ccccc12)CC1CCCO1|26|356.53000000000026|4.290400000000004|18.46|2|0|0.5652173913043478|9|3|2|26|4|0.4928271445273917|0.2982284839811301|3.3170958421524235|0.351540744388332|1|0|False|1|1
18542|diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1|28|384.54000000000025|3.0355000000000016|39.97|3|1|0.5416666666666666|10|3|2|28|4|0.6402868419191396|0.4745403636615864|3.915977145214674|-0.088042252170575|1|0|False|1|1
18543|diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate|CC[NH+](CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1|28|384.54000000000025|3.0355000000000016|39.97|3|1|0.5416666666666666|10|3|2|28|4|0.6402868419191396|0.4745403636615864|3.915977145214674|-0.088042252170575|1|0|False|1|1
18544|N,N'-bis(3-methoxyphenyl)methanimidamide|COc1cccc(N=CNc2cccc(OC)c2)c1|19|256.305|3.4757000000000016|42.85|3|1|0.1333333333333333|5|2|2|19|0|0.6575868131432324|0.5523228153310463|2.130823488979063|-1.0263288458208366|1|0|False|1|1
18547|2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid|CC(NCc1ccc2c(c1)OCO2)C(=O)O|16|223.22799999999995|0.9780000000000002|67.79|4|2|0.3636363636363636|4|2|1|16|2|0.7959227821739077|0.4616483322002715|2.422654623190768|-0.3330926686231875|1|0|False|1|1
18548|1-(furan-2-yl)-N-methyl-2-phenylethanamine|CNC(Cc1ccccc1)c1ccco1|15|201.269|2.782800000000001|25.17|2|1|0.2307692307692307|4|2|2|15|2|0.8224438307276228|0.3627588702968345|2.319291084828171|-0.7593082442803999|1|0|False|1|1
18549|N-[1-(furan-2-yl)-2-phenylethyl]propan-1-amine|CCCNC(Cc1ccccc1)c1ccco1|17|229.323|3.5630000000000024|25.17|2|1|0.3333333333333333|6|2|2|17|2|0.8189147440809854|0.3877259967386474|2.339791498913762|-0.884234842375547|1|0|False|1|1
18552|2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenol|Oc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1|25|325.37100000000004|4.578200000000004|58.900000000000006|4|1|0.0|3|4|4|25|0|0.5988628686884898|0.6737018709412005|1.8504591867448248|-0.408848500188084|1|0|False|1|1
18560|dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1|26|356.4860000000002|2.255300000000001|39.97|3|1|0.5|8|3|2|26|4|0.7377596302804798|0.5792122078632326|3.774969688306269|-0.0140761721081576|1|0|False|1|1
18564|butyl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium;chloride|CCCC[NH+](CC)CCOC(=O)C(OCC)(c1ccccc1)c1ccccc1|28|384.54|3.214800000000002|39.97|3|1|0.4583333333333333|12|2|2|28|2|0.5713942527080015|0.4584361702526164|3.680248500197406|-0.0813388391547357|1|0|False|1|1
18570|2-(diethylamino)-N-(2-methylphenyl)acetamide|CCN(CC)CC(=O)Nc1ccccc1C|16|220.316|2.2753200000000007|32.34|2|1|0.4615384615384615|5|1|1|16|0|0.8252948952154485|0.28297375879101|1.6297058180056752|-2.0864237310821125|1|0|False|1|1
18571|(2-anilino-2-oxoethyl)-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1ccccc1|15|207.29700000000005|0.5497999999999998|33.54|1|2|0.4166666666666667|5|1|1|15|0|0.7261260208663959|0.2303468208100695|3.095055096825895|-0.96129618560132|1|0|False|1|1
18572|2-(diethylamino)-N-phenylacetamide|CCN(CC)CC(=O)Nc1ccccc1|15|206.289|1.9669|32.34|2|1|0.4166666666666667|5|1|1|15|0|0.7984617445382632|0.2777350322000493|1.5411737781445751|-1.9046184137489868|1|0|False|1|1
18573|2-(2,2-diphenylacetyl)oxypropyl-diethylazanium;chloride|CC[NH+](CC)CC(C)OC(=O)C(c1ccccc1)c1ccccc1|24|326.46000000000004|2.674900000000001|30.74|2|1|0.3809523809523809|8|2|2|24|2|0.7562375720541173|0.4320142700655025|3.423203295723857|-0.1939013512167749|1|0|False|1|1
18577|5-(dimethylamino)-1,5-bis(4-methoxyphenyl)-4,4-dimethylpentan-1-one|COc1ccc(C(=O)CCC(C)(C)C(c2ccc(OC)cc2)N(C)C)cc1|27|369.5050000000001|4.9958000000000045|38.77|4|0|0.4347826086956521|9|2|2|27|2|0.5834391326601879|0.5100018695672772|2.7593945213228697|-0.1697624997730999|1|0|False|1|1
18578|5-(dimethylamino)-1,5-bis(2-methoxyphenyl)-4,4-dimethylpentan-1-one|COc1ccccc1C(=O)CCC(C)(C)C(c1ccccc1OC)N(C)C|27|369.50500000000005|4.9958000000000045|38.77|4|0|0.4347826086956521|9|2|2|27|2|0.5834391326601879|0.5100018695672772|2.883478513006862|-0.2980157957508443|1|0|False|1|1
18580|5-(dimethylamino)-4,4-dimethyl-1,5-bis(4-methylphenyl)pentan-1-one|Cc1ccc(C(=O)CCC(C)(C)C(c2ccc(C)cc2)N(C)C)cc1|25|337.50700000000006|5.595440000000006|20.31|2|0|0.4347826086956521|7|2|2|25|2|0.6133317430501346|0.3475729656700764|2.7756543070960014|-0.283621310777468|0|0|False|1|1
18581|5-(dimethylamino)-4,4-dimethyl-1,5-bis(3-methylphenyl)pentan-1-one|Cc1cccc(C(=O)CCC(C)(C)C(c2cccc(C)c2)N(C)C)c1|25|337.50700000000006|5.595440000000006|20.31|2|0|0.4347826086956521|7|2|2|25|2|0.6133317430501346|0.3475729656700764|2.892118786734009|-0.4627140053527878|0|0|False|1|1
18582|5-(dimethylamino)-4,4-dimethyl-1,5-bis(2-methylphenyl)pentan-1-one|Cc1ccccc1C(=O)CCC(C)(C)C(c1ccccc1C)N(C)C|25|337.50700000000006|5.595440000000006|20.31|2|0|0.4347826086956521|7|2|2|25|2|0.6133317430501346|0.3475729656700764|2.901511773159349|-0.4084122804028839|0|0|False|1|1
18584|N,N-dimethyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethanamine|CN(C)CCOC(c1ccccc1)c1cccc(C(F)(F)F)c1|23|323.358|4.373000000000004|12.47|2|0|0.3333333333333333|6|2|2|23|2|0.7824003468182208|0.3093757513033555|2.534781786200885|-0.995270492175822|1|0|False|1|1
18587|4-bromo-2,6-dichlorophenol|Oc1c(Cl)cc(Br)cc1Cl|10|241.899|3.4615|20.23|1|1|0.0|0|1|1|10|0|0.737850940592482|0.1674881596209698|2.0604096033619044|-0.44489169035992|1|0|False|1|1
18590|N-benzyl-N',N'-bis(2-chloroethyl)-N-methylethane-1,2-diamine|CN(CCN(CCCl)CCCl)Cc1ccccc1|18|289.25|2.898000000000001|6.48|2|0|0.5714285714285714|9|1|1|18|0|0.6449800996189746|0.1345069143957098|2.2182271906977977|-1.1412844528042667|1|0|False|1|1
18593|1-amino-4-chloro-2-methylanthracene-9,10-dione|Cc1cc(Cl)c2c(c1N)C(=O)c1ccccc1C2=O|19|271.703|3.0060200000000004|60.16|3|1|0.0666666666666666|0|3|2|19|0|0.6395130657993809|0.463919127978145|2.1859492393825057|-0.1329969119231316|1|0|True|1|1
18611|[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium;chloride|CC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1=[NH2+]|25|330.45500000000004|2.9859400000000003|77.63|2|3|0.1363636363636363|2|3|2|25|0|0.7403232979140819|0.4238039269740628|3.192208426812094|-0.0527033699460679|0|0|False|1|1
18612|4-[(4-amino-3-methylphenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline|CC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1=N|25|329.447|4.805610000000002|75.89|3|3|0.1363636363636363|2|3|2|25|0|0.6918062060271359|0.521909092893514|2.887165617447545|0.046443079078188|1|0|False|1|1
18622|5,5-diphenylimidazolidin-4-one|O=C1NCNC1(c1ccccc1)c1ccccc1|18|238.29|1.6070999999999995|41.13|2|2|0.1333333333333333|2|3|2|18|0|0.8341960200523304|0.3717601479711577|2.493891768517313|-0.0508266798226944|1|0|False|1|1
18626|6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one|CCOc1ccc2c(c1)SC(=C1Sc3cc(OCC)ccc3C1=O)C2=O|26|384.4780000000002|4.972600000000004|52.6|6|0|0.2|4|4|2|26|0|0.6937080814810128|0.6098688060871355|2.7035675352017066|-0.4599187963283383|1|0|True|1|1
18637|N'-[(5-nitrofuran-2-yl)methylideneamino]oxamide|NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1|16|226.148|-0.8767999999999989|140.82999999999998|6|2|0.0|3|1|1|16|0|0.2977441298529966|0.3626244121756668|2.606442929731159|-2.0635639056817188|1|0|False|1|1
18640|6-methoxy-2-methylbenzo[de]isoquinoline-1,3-dione|COc1ccc2c3c(cccc13)C(=O)N(C)C2=O|18|241.246|2.0742|46.61|3|0|0.1428571428571428|1|3|2|18|0|0.7179375676658512|0.3668212927225356|1.9614305029149928|-0.2869208250034777|1|0|False|1|1
18646|2-methoxyanthracene-9,10-dione|COc1ccc2c(c1)C(=O)c1ccccc1C2=O|18|238.242|2.4706|43.370000000000005|3|0|0.0666666666666666|1|3|2|18|0|0.6537294443078558|0.3608105808751163|1.69011044861635|0.1420322240876222|1|0|True|1|1
18653|3-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylpropanoic acid;hydrochloride|CC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O|19|304.217|3.2338000000000013|40.540000000000006|2|1|0.5|8|1|1|19|2|0.7496299754369848|0.3215543387687306|2.760587517402456|-0.2807378882773052|1|0|True|1|1
18654|3-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylpropanoic acid|CC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O|19|304.217|3.2338000000000013|40.540000000000006|2|1|0.5|8|1|1|19|2|0.7496299754369848|0.3215543387687306|2.760587517402456|-0.2807378882773052|1|0|True|1|1
18655|N,N-diethyl-2-[2-(4-propoxyphenyl)sulfanylbenzimidazol-1-yl]ethanamine|CCCOc1ccc(Sc2nc3ccccc3n2CCN(CC)CC)cc1|27|383.5610000000002|5.318100000000005|30.29|5|0|0.4090909090909091|10|3|3|27|0|0.4740281844309585|0.4934146473088548|2.20610347663092|-1.86212995279696|0|0|False|1|1
18656|4-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]sulfanyl-N-propylaniline|CCCNc1ccc(Sc2nc3ccccc3n2CCN(CC)CC)cc1|27|382.5770000000002|5.351200000000004|33.09|5|1|0.4090909090909091|10|3|3|27|0|0.5122041422450088|0.6006920430472069|2.2657910505954177|-2.002984841810663|0|0|False|1|1
18657|[1-(2,6-dimethyl-4-propoxycarbonylanilino)-1-oxopropan-2-yl]-propylazanium;perchlorate|CCC[NH2+]C(C)C(=O)Nc1c(C)cc(C(=O)OCCC)cc1C|23|321.44100000000003|2.170639999999999|72.01|3|2|0.5555555555555556|8|1|1|23|2|0.7208713972181033|0.4521796831224446|3.465709096994929|-0.7201588847040696|1|0|False|1|1
18664|diethyl-[2-[3-methyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)c(C)c1|29|394.4950000000002|2.08404|65.63|5|1|0.3478260869565217|7|3|3|29|0|0.6234307066094618|0.9118914121433536|3.035206801863106|-0.9438518314114104|1|0|False|1|1
18675|2-hydrazinyl-N-[(3-methoxyphenyl)methyl]-N-methylethanamine|COc1cccc(CN(C)CCNN)c1|15|209.293|0.5903000000000003|50.52|4|2|0.4545454545454545|6|1|1|15|0|0.53165228841981|0.4412628278986607|2.1105902616610592|-1.4495309055656265|1|0|False|1|1
18676|(5-acetyl-2-ethoxycarbonyl-1H-indol-3-yl)methyl-dimethylazanium;chloride|CCOC(=O)c1[nH]c2ccc(C(C)=O)cc2c1C[NH+](C)C|21|289.355|1.1916999999999998|63.6|3|2|0.375|5|2|2|21|0|0.6418260782233305|0.6155882397698201|3.129580462537432|-0.4462198078202905|1|0|True|1|1
18678|2-benzyl-4,6-ditert-butylphenol|CC(C)(C)c1cc(Cc2ccccc2)c(O)c(C(C)(C)C)c1|22|296.45400000000006|5.578000000000006|20.23|1|1|0.4285714285714285|2|2|2|22|0|0.7668890317548936|0.282073843204718|2.048566903470981|-0.017129926883|0|0|False|1|1
18685|2-(4-tert-butylphenyl)-N-hydroxyacetamide|CC(C)(C)c1ccc(CC(=O)NO)cc1|15|207.273|2.032|49.33|2|2|0.4166666666666667|2|1|1|15|0|0.5755769051338208|0.2690481515466105|1.8397169649577627|-0.8037688172243133|1|0|False|1|1
18690|2-methoxyacridine|COc1ccc2nc3ccccc3cc2c1|16|209.248|3.396600000000002|22.12|2|0|0.0714285714285714|1|3|3|16|0|0.5729268413253363|0.2691000253654833|1.6123203247755011|-0.6331730128979001|1|0|False|1|1
18695|N,N'-bis(4-methylphenyl)oxamide|Cc1ccc(NC(=O)C(=O)Nc2ccc(C)cc2)cc1|20|268.31600000000003|2.8806400000000014|58.2|2|2|0.125|2|2|2|20|0|0.8227299595817644|0.4250073129480804|1.455681976200056|-0.9936857170780898|1|0|False|1|1
18696|9-propan-2-yl-9H-fluorene|CC(C)C1c2ccccc2-c2ccccc21|16|208.304|4.454900000000004|0.0|0|0|0.25|1|3|2|16|0|0.6489474730062221|0.2395495868276031|1.9284929569536828|0.047796809765225|1|0|False|1|1
18697|3-(4-chlorophenyl)-1-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine|Clc1ccc(C2CCc3ccccc3N(Cc3ncc[nH]3)C2)cc1|24|337.85400000000004|4.799700000000004|31.92|2|1|0.25|3|4|3|24|2|0.7440881009227649|0.4648812180344105|2.744049851074056|-1.2962152101813462|1|0|False|1|1
18700|1-(2-piperidin-1-ylpropyl)-3,4-dihydroquinolin-2-one|CC(CN1C(=O)CCc2ccccc21)N1CCCCC1|20|272.39200000000005|2.840200000000001|23.550000000000004|2|0|0.5882352941176471|3|3|1|20|2|0.8444851772596902|0.2170562196599339|2.6151384949580123|-1.0933663848596202|1|0|False|1|1
18702|N-[(7S)-1-hydroxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(O)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2|28|385.41600000000017|2.5686|94.09|6|2|0.3333333333333333|4|3|2|28|2|0.8401622325413517|0.7570644600964783|2.981711814383221|1.000071138529161|1|0|False|1|1
18703|2-(4-chlorophenoxy)propanoic acid|CC(Oc1ccc(Cl)cc1)C(=O)O|13|200.621|2.1918999999999995|46.53|2|1|0.2222222222222222|3|1|1|13|2|0.8138038537145824|0.2813275527921754|1.978518205543569|-1.0487322431983306|1|0|False|1|1
18704|2-(3,4-dichlorophenoxy)propanoic acid|CC(Oc1ccc(Cl)c(Cl)c1)C(=O)O|14|235.066|2.8453000000000017|46.53|2|1|0.2222222222222222|3|1|1|14|2|0.8755136638110981|0.293404950361836|2.200760371788212|-1.2868976021850211|1|0|False|1|1
18706|[4-(3-carboxypropyl)phenyl]-bis(2-chloroethyl)azanium;chloride|O=C(O)CCCc1ccc([NH+](CCCl)CCCl)cc1|19|305.225|2.0879000000000003|41.74|1|2|0.5|9|1|1|19|0|0.686051944928981|0.2408535133773243|3.699602789678364|0.1327034224972474|1|0|True|1|1
18707|2-[2-(4-ethoxyphenoxy)benzimidazol-1-yl]-N,N-diethylethanamine|CCOc1ccc(Oc2nc3ccccc3n2CCN(CC)CC)cc1|26|353.4660000000001|4.569100000000003|39.52|5|0|0.3809523809523809|9|3|3|26|0|0.5648649514221352|0.5758552461343841|2.191771027925199|-1.4383383779824963|1|0|False|1|1
18708|2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)ethyl-dimethylazanium;chloride|C[NH+](C)CCOc1ccc2c(c1)OCCO2|16|224.28|-0.0188999999999992|32.13|3|1|0.5|4|2|1|16|0|0.7799115332276753|0.3238352002088128|3.145202655950338|-0.3420975649537686|1|0|False|1|1
18709|2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N,N-dimethylethanamine|CN(C)CCOc1ccc2c(c1)OCCO2|16|223.272|1.3982|30.930000000000003|4|0|0.5|4|2|1|16|0|0.7716874726009808|0.3222537553073895|1.9315692111342848|-0.9025373194141436|1|0|False|1|1
18710|3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol|Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3|22|284.358|5.044120000000004|20.23|1|1|0.1428571428571428|0|5|4|22|2|0.3539387040676567|0.2424411991457475|2.8711802742599613|0.5903807939625364|0|0|False|1|1
18715|5-methyl-11-(3-piperidin-1-ylpropyl)-6,11-dihydrobenzo[c][1]benzazepine|CN1Cc2ccccc2C(CCCN2CCCCC2)c2ccccc21|25|334.507|5.034400000000005|6.48|2|0|0.4782608695652174|4|4|2|25|2|0.7731597719544586|0.2262975356939576|2.714482373624067|-0.4513666344980719|0|0|False|1|1
18717|N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine|CNCCCC1c2ccccc2CN(C)c2ccccc21|21|280.415|3.767900000000002|15.27|2|1|0.3684210526315789|4|3|2|21|2|0.8577215303597322|0.3561942273548988|2.767555266383054|0.0585156382656809|1|0|False|1|1
18719|N-(1-hydrazinyl-3-methyl-1-oxo-4-phenylbutan-2-yl)acetamide|CC(=O)NC(C(=O)NN)C(C)Cc1ccccc1|18|249.314|0.3598000000000005|84.22|3|3|0.3846153846153846|5|1|1|18|4|0.4000200776051365|0.3750283233607381|2.7867591413180417|-0.4117370439225222|1|0|False|1|1
18720|2-(1,3-benzodioxol-5-yl)-1,3-benzoxazole|c1ccc2oc(-c3ccc4c(c3)OCO4)nc2c1|18|239.23|3.2235000000000014|44.49|4|0|0.0714285714285714|1|4|3|18|0|0.6535984995978936|0.4672856760877836|1.914430810607298|-0.9073862150604168|1|0|False|1|1
18726|2-(2-hexan-3-yloxy-2,2-diphenylacetyl)oxyethyl-dimethylazanium;chloride|CCCC(CC)OC(C(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1|28|384.54|3.2132000000000023|39.97|3|1|0.4583333333333333|11|2|2|28|2|0.6049373711105547|0.4604927238760354|3.685465630187669|0.2268562239306214|1|0|False|1|1
18730|3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(N=C=S)cc21|28|389.3880000000001|4.400100000000002|88.35000000000001|7|2|0.0476190476190476|1|5|3|28|0|0.3643415947155104|0.6176286214698375|3.488403115582021|0.2885042827876679|1|0|False|1|1
18741|7-chloro-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenyl-3H-1,4-benzodiazepin-2-one|CN1CCN(CCCN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)CC1|29|410.9490000000001|3.161500000000002|39.15|4|0|0.391304347826087|5|4|2|29|0|0.7596171614188885|0.6065281618791959|2.3420934929497967|-1.0788986433646142|1|0|False|1|1
18744|2,3-diphenylpropanoic acid|O=C(O)C(Cc1ccccc1)c1ccccc1|17|226.27500000000003|3.097500000000002|37.3|1|1|0.1333333333333333|4|2|2|17|2|0.8693518146037804|0.3420554565685741|1.9308365287410787|-0.0031475981426588|1|0|False|1|1
18749|3,5-dichloro-4-hydroxybenzoic acid|O=C(O)c1cc(Cl)c(O)c(Cl)c1|12|207.012|2.3972|57.53|2|2|0.0|1|1|1|12|0|0.7426057269933065|0.2605671747810023|1.905705829397912|-0.0796686910440916|1|0|False|1|1
18753|N',N'-dimethyl-N-quinazolin-4-ylethane-1,2-diamine|CN(C)CCNc1ncnc2ccccc12|16|216.288|1.6032999999999995|41.05|4|1|0.3333333333333333|4|2|2|16|0|0.8425586031064103|0.5809311068431006|1.9346454653148888|-1.5635186853444183|1|0|False|1|1
18757|N-phenylacridin-9-amine|c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|21|270.335|5.131600000000003|24.92|2|1|0.0|2|4|4|21|0|0.510548895023783|0.3354769855541931|1.626968895157443|-0.6366726379598524|0|0|True|1|1
18758|17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol|CON=C1CCC2C3CCc4cc(O)ccc4C3CCC12C|22|299.4140000000001|4.250700000000004|41.82|3|1|0.631578947368421|1|4|1|22|8|0.7876097812425484|0.3257514464071656|3.822624681871793|1.6749390726449591|1|0|False|1|1
18759|3-methyl-1,2-dihydrobenzo[j]aceanthrylen-1-ol|Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3O|22|284.35799999999995|5.044120000000004|20.23|1|1|0.1428571428571428|0|5|4|22|2|0.3539387040676566|0.2424411991457475|2.890506476183038|0.4950989284232637|0|0|False|1|1
18760|3-methyl-2H-benzo[j]aceanthrylen-1-one|Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3=O|22|282.342|5.193420000000003|17.07|1|0|0.0952380952380952|0|5|4|22|0|0.3201065163730415|0.1956352880532929|2.3595731168021423|0.4035533791640409|0|0|False|1|1
18762|3-methyl-1,2-dihydrobenzo[j]aceanthrylen-11-ol|Cc1ccc2cc3c(cc(O)c4ccccc43)c3c2c1CC3|22|284.3580000000001|5.2588200000000045|20.23|1|1|0.1428571428571428|0|5|4|22|0|0.3448168256269381|0.2423801208914665|2.424766866802141|0.5072540302618092|0|0|False|1|1
18763|4-[methoxy(methylsulfanyl)phosphoryl]oxy-2-methyl-1-nitrobenzene|COP(=O)(Oc1ccc([N+](=O)[O-])c(C)c1)SC|17|277.238|3.3995200000000025|78.67|6|0|0.3333333333333333|5|1|1|17|2|0.4659707795755556|0.4185521646062548|3.29601272968299|-0.8507236797069295|1|0|False|1|1
18767|diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium;iodide|CC[N+](C)(CC)CCOCC(Cc1cccc2ccccc12)CC1CCCO1|28|384.5840000000002|5.070600000000005|18.46|2|0|0.6|11|3|2|28|4|0.3976705798056221|0.2643303159724183|3.4842215896591187|0.2008422301432939|0|0|False|1|1
18768|diethyl-methyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propoxy]ethyl]azanium|CC[N+](C)(CC)CCOCC(Cc1cccc2ccccc12)CC1CCCO1|28|384.5840000000002|5.070600000000005|18.46|2|0|0.6|11|3|2|28|4|0.3976705798056221|0.2643303159724183|3.4842215896591187|0.2008422301432939|0|0|False|1|1
18771|5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile|N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N|20|296.33200000000005|2.1513400000000003|81.72|6|0|0.0|0|3|1|20|0|0.6361955316929692|0.3226624656986102|3.161004256929899|-0.5437739464752899|1|0|True|1|1
18772|N-hydroxy-2-[4-(2-methylpropyl)phenyl]acetamide|CC(C)Cc1ccc(CC(=O)NO)cc1|15|207.273|1.933|49.33|2|2|0.4166666666666667|4|1|1|15|0|0.5851945472808896|0.3058599565421882|1.8025702670215529|-0.2766147929903866|1|0|False|1|1
18779|1-methylchrysene|Cc1cccc2c1ccc1c3ccccc3ccc21|19|242.321|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.6643195479201225|-0.2059572194635894|0|0|False|1|1
18780|4-methylchrysene|Cc1cccc2ccc3c4ccccc4ccc3c12|19|242.321|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.7443404270410028|-0.0910882764278|0|0|False|1|1
18781|3-methylchrysene|Cc1ccc2ccc3c4ccccc4ccc3c2c1|19|242.321|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.652891525942099|-0.2855020316216948|0|0|False|1|1
18782|2-methylchrysene|Cc1ccc2c(ccc3c4ccccc4ccc23)c1|19|242.32100000000003|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.662672844623419|-0.3127612767174842|0|0|False|1|1
18784|4-methylpyrene|Cc1cc2cccc3ccc4cccc1c4c32|17|216.283|4.892420000000003|0.0|0|0|0.0588235294117647|0|4|4|17|0|0.3669189647352123|0.2256031758978109|1.850280120302095|0.0474376921918705|1|0|False|1|1
18787|N-[4-(4-aminophenyl)phenyl]acetamide|CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1|17|226.279|2.8942000000000005|55.120000000000005|2|2|0.0714285714285714|2|2|2|17|0|0.7734530045083773|0.401742212103674|1.493809851071326|-0.8163843334369706|1|0|False|1|1
18794|5-(benzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide|NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1|19|320.377|-0.0136999999999993|132.11|7|2|0.0|4|2|2|19|0|0.8136751854068326|0.5533416250302434|2.22934361808073|-2.143771832399763|1|0|False|1|1
18795|2-hydroxy-N-(4-methylpyridin-1-ium-2-yl)-2-phenylacetamide;chloride|Cc1cc[nH+]c(NC(=O)C(O)c2ccccc2)c1|18|243.28600000000003|1.4812199999999998|63.47|2|2|0.1428571428571428|3|2|2|18|2|0.8572955002568701|0.4447685162841868|3.6157990398976994|-0.2914661780068278|1|0|False|1|1
18796|2-hydroxy-N-(4-methylpyridin-2-yl)-2-phenylacetamide|Cc1ccnc(NC(=O)C(O)c2ccccc2)c1|18|242.27800000000005|2.06212|62.22|3|2|0.1428571428571428|3|2|2|18|2|0.8656098132421816|0.5483643391720258|2.344836143970097|-0.9901122935810496|1|0|False|1|1
18797|2-[(4-methylpyridin-1-ium-2-yl)amino]-1-phenylethanol;chloride|Cc1cc[nH+]c(NCC(O)c2ccccc2)c1|17|229.30300000000005|1.95462|46.400000000000006|2|2|0.2142857142857142|4|2|2|17|2|0.8414699895253304|0.4351801284701459|3.61838032779916|-0.3123006808952882|1|0|False|1|1
18798|2-[(4-methylpyridin-2-yl)amino]-1-phenylethanol|Cc1ccnc(NCC(O)c2ccccc2)c1|17|228.29500000000004|2.535520000000001|45.150000000000006|3|2|0.2142857142857142|4|2|2|17|2|0.8448845931092169|0.5332573798096333|2.3217078003266334|-0.8695086883126999|1|0|False|1|1
18799|2-(5-benzylsulfanyl-1H-indol-3-yl)ethylazanium;chloride|[NH3+]CCc1c[nH]c2ccc(SCc3ccccc3)cc12|20|283.42|3.244600000000002|43.43|1|2|0.1764705882352941|5|3|3|20|0|0.6936101196980078|0.4321582557836377|2.5936727706196|-0.872400450529485|1|0|False|1|1
18800|2-(5-benzylsulfanyl-1H-indol-3-yl)ethanamine|NCCc1c[nH]c2ccc(SCc3ccccc3)cc12|20|282.412|3.961400000000003|41.81|2|2|0.1764705882352941|5|3|3|20|0|0.6954636585666804|0.5138766140382901|2.0476133182076044|-0.72327398431161|1|0|False|1|1
18807|5-chloro-2-(4-chlorophenoxy)phenol|Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1|16|255.1|4.491300000000002|29.46|2|1|0.0|2|2|2|16|0|0.855979616737099|0.3516732852899067|1.6400407830406394|-0.2586931289648625|1|0|False|1|1
18811|(2-phenylmethoxyphenyl)methanol|OCc1ccccc1OCc1ccccc1|16|214.264|2.757900000000001|29.46|2|1|0.1428571428571428|4|2|2|16|0|0.8475731406982941|0.3810072060139225|1.432340946706761|-0.2854426982549499|1|0|False|1|1
18813|7-(1,3-benzodioxol-5-yl)-3-methoxyhepta-2,4-dienoic acid|COC(C=CCCc1ccc2c(c1)OCO2)=CC(=O)O|20|276.288|2.519|64.99000000000001|4|1|0.2666666666666666|6|2|1|20|0|0.4911078740444281|0.5094247347113806|2.7789481840554053|1.11502582908459|1|0|False|1|1
18822|6-nitro-3-pyridin-4-ylchromen-2-one|O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1ccncc1|20|268.228|2.7632000000000003|86.24|5|0|0.0|2|3|3|20|0|0.4049197810104526|0.5841710914780511|2.158438872314516|-0.9791938603875452|1|0|False|1|1
18823|6-amino-3-pyridin-4-ylchromen-2-one|Nc1ccc2oc(=O)c(-c3ccncc3)cc2c1|18|238.24600000000004|2.4372000000000007|69.12|4|1|0.0|1|3|3|18|0|0.5218667230871439|0.6042873724564912|2.1312683845717952|-0.4090034859114778|1|0|False|1|1
18824|6-nitro-3-pyridin-2-ylchromen-2-one|O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1ccccn1|20|268.228|2.7632000000000003|86.24|5|0|0.0|2|3|3|20|0|0.4049197810104526|0.5841710914780511|2.141536848023017|-1.257748016697245|1|0|False|1|1
18836|5-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile|CC(C)C(C#N)(CCCN(C)C)c1cccc2ccccc12|22|294.442|4.5989800000000045|27.03|2|0|0.45|6|2|2|22|2|0.7782807239975444|0.3552858688802562|2.811049378925788|-0.2614630841914409|1|0|False|1|1
18837|5-(dimethylamino)-2-naphthalen-1-ylpentanenitrile|CN(C)CCCC(C#N)c1cccc2ccccc12|19|252.361|3.788780000000002|27.03|2|0|0.3529411764705882|5|2|2|19|2|0.8092010648698755|0.3361114636387369|2.669857142649004|-0.7151834276450156|1|0|False|1|1
18844|3,6-dichloro-2-hydroxybenzoic acid|O=C(O)c1c(Cl)ccc(Cl)c1O|12|207.012|2.3972|57.53|2|2|0.0|1|1|1|12|0|0.7426057269933065|0.2605671747810023|2.1388929261721046|-0.1831045009648582|1|0|False|1|1
18846|but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine|COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2|22|314.454|4.249600000000004|15.71|4|0|0.3333333333333333|5|3|2|22|0|0.819247768443118|0.4550887443217553|2.131844236307636|-1.1777983490094002|1|0|False|1|1
18847|3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine|COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2|22|314.454|4.249600000000004|15.71|4|0|0.3333333333333333|5|3|2|22|0|0.819247768443118|0.4550887443217553|2.131844236307636|-1.1777983490094002|1|0|False|1|1
18859|diethyl-[3-[2-(furan-2-ylmethyl)-3-naphthalen-1-ylpropanoyl]oxypropyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCCOC(=O)C(Cc1ccco1)Cc1cccc2ccccc12|29|394.53500000000014|3.6922000000000015|43.88|3|1|0.4|11|3|3|29|2|0.3984352452592037|0.5237297503676889|3.6113212891438815|-0.4215465011215104|1|0|False|1|1
18861|diethyl-[4-[2-(furan-2-ylmethyl)-3-naphthalen-1-ylpropanoyl]oxybutyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCCCOC(=O)C(Cc1ccco1)Cc1cccc2ccccc12|30|408.5620000000001|4.082300000000004|43.88|3|1|0.4230769230769231|12|3|3|30|2|0.3627239537575481|0.5269227517426056|3.608225910023598|-0.4067879619864167|1|0|False|1|1
18864|acridin-9-ylhydrazine|NNc1c2ccccc2nc2ccccc12|16|209.252|2.6736000000000013|50.94|3|2|0.0|1|3|3|16|0|0.3678122517505039|0.4854531855180323|1.811345529358153|-0.6487271739671501|1|0|True|1|1
18865|acridine-2,6-diamine|Nc1ccc2nc3cc(N)ccc3cc2c1|16|209.252|2.5524000000000004|64.92999999999999|3|2|0.0|0|3|3|16|0|0.4414472626928828|0.4876638558983602|2.0611090104653886|-0.6431079048867686|1|0|False|1|1
18866|3-chloroacridin-9-amine|Nc1c2ccccc2nc2cc(Cl)ccc12|16|228.682|3.6236000000000015|38.91|2|1|0.0|0|3|3|16|0|0.597118193447206|0.3590389347891394|1.8157250639770943|-0.8832357095242249|1|0|True|1|1
18867|2-methoxyacridin-9-amine|COc1ccc2nc3ccccc3c(N)c2c1|17|224.263|2.978800000000001|48.14|3|1|0.0714285714285714|1|3|3|17|0|0.6462779099165968|0.4811245260317629|1.7764668958123|-0.5249914751853177|1|0|True|1|1
18870|3-(4-bromophenyl)-1,1-dimethylurea|CN(C)C(=O)Nc1ccc(Br)cc1|13|243.104|2.542600000000001|32.34|1|1|0.2222222222222222|1|1|1|13|0|0.8071140411224531|0.1934388332025447|1.6819711785802554|-1.7222738831225226|1|0|False|1|1
18874|2-(1,3-benzothiazol-2-yl)phenol|Oc1ccccc1-c1nc2ccccc2s1|16|227.288|3.6689000000000016|33.120000000000005|3|1|0.0|1|3|3|16|0|0.6877052399444425|0.4403176694712447|1.819414596461261|-1.2478562088928813|1|0|False|1|1
18875|ethyl-[2-(2-methoxy-2,2-diphenylacetyl)oxyethyl]-propylazanium;chloride|CCC[NH+](CC)CCOC(=O)C(OC)(c1ccccc1)c1ccccc1|26|356.48600000000005|2.434600000000001|39.97|3|1|0.4090909090909091|10|2|2|26|2|0.6648862710060631|0.4608312731652046|3.6904768431273016|-0.0690952269679846|1|0|False|1|1
18877|benzyl-[2-(benzylazaniumyl)ethyl]azanium;dichloride|c1ccc(C[NH2+]CC[NH2+]Cc2ccccc2)cc1|18|242.36600000000004|0.5136000000000016|33.22|0|2|0.25|7|2|2|18|0|0.6636200197760171|0.3047071103381643|3.546521139487334|-0.1349533844420611|1|0|False|1|1
18881|(2R,3R,4S,5R)-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol|OCC1OC(n2cnc3c(NO)ncnc32)C(O)C1O|20|283.244|-1.7610999999999997|145.78|10|5|0.5|3|3|2|20|8|0.4131861822382766|0.1727047898797916|3.7908044827138383|1.1606727087988449|1|0|False|1|1
18882|N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine|CN(C)Cc1c[nH]c2ccc([N+](=O)[O-])cc12|16|219.244|2.1377|62.17|3|1|0.2727272727272727|3|2|2|16|0|0.6350424019775386|0.5288914337904171|2.175820153670012|-1.3806406551895247|1|0|False|1|1
18883|N-[(5-nitro-1H-indol-3-yl)methyl]-N-propylpropan-1-amine|CCCN(CCC)Cc1c[nH]c2ccc([N+](=O)[O-])cc12|20|275.35200000000003|3.698100000000002|62.17|3|1|0.4666666666666667|7|2|2|20|0|0.6187626923297308|0.6186826982052662|2.282492993193636|-1.4579361346538198|1|0|False|1|1
18884|N-butyl-N-[(5-nitro-1H-indol-3-yl)methyl]butan-1-amine|CCCCN(CCCC)Cc1c[nH]c2ccc([N+](=O)[O-])cc12|22|303.40600000000006|4.478300000000004|62.17|3|1|0.5294117647058824|9|2|2|22|0|0.5485691392557683|0.5489851858521295|2.2674129353505297|-1.2610809711278366|1|0|False|1|1
18885|5-nitro-3-(piperidin-1-ylmethyl)-1H-indole|O=[N+]([O-])c1ccc2[nH]cc(CN3CCCCC3)c2c1|19|259.3089999999999|3.062000000000001|62.17|3|1|0.4285714285714285|3|3|2|19|0|0.6802980395130472|0.5573324963344959|2.0524693631049367|-1.455378990015879|1|0|False|1|1
18886|4-[(5-nitro-1H-indol-3-yl)methyl]morpholine|O=[N+]([O-])c1ccc2[nH]cc(CN3CCOCC3)c2c1|19|261.2809999999999|1.9083|71.4|4|1|0.3846153846153846|3|3|2|19|0|0.6763744683048333|0.6501854738210936|2.1349093631049367|-1.7014887350514003|1|0|False|1|1
18887|3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-1H-indole|CN1CCN(Cc2c[nH]c3ccc([N+](=O)[O-])cc23)CC1|20|274.32400000000007|1.8235|65.41|4|1|0.4285714285714285|3|3|2|20|0|0.684675368767665|0.6530647672694461|2.1295101273752426|-1.5117491805798702|1|0|False|1|1
18888|3-[(4-benzylpiperazin-1-yl)methyl]-5-nitro-1H-indole|O=[N+]([O-])c1ccc2[nH]cc(CN3CCN(Cc4ccccc4)CC3)c2c1|26|350.4220000000001|3.393900000000002|65.41|4|1|0.3|5|4|3|26|0|0.5657429914222372|0.8531940821226193|2.021982930759206|-1.2420655078913694|1|0|False|1|1
18892|3-(pyrrolidin-1-ylmethyl)-1H-indol-5-amine|Nc1ccc2[nH]cc(CN3CCCC3)c2c1|16|215.29999999999995|2.3459000000000003|45.05|2|2|0.3846153846153846|2|3|2|16|0|0.7552188484152822|0.3759699956997645|2.026535382058644|-0.934228101065094|1|0|False|1|1
18893|3-(piperidin-1-ylmethyl)-1H-indol-5-amine|Nc1ccc2[nH]cc(CN3CCCCC3)c2c1|17|229.327|2.7360000000000007|45.05|2|2|0.4285714285714285|2|3|2|17|0|0.7776889169147121|0.3831104410632121|2.0223213510713265|-0.899739946943559|1|0|False|1|1
18894|3-[(4-benzylpiperazin-1-yl)methyl]-1H-indol-5-amine|Nc1ccc2[nH]cc(CN3CCN(Cc4ccccc4)CC3)c2c1|24|320.4400000000001|3.0679000000000016|48.290000000000006|3|2|0.3|4|4|3|24|0|0.7264352517199549|0.6613242224356052|1.9637229448350872|-0.8307117288714333|1|0|False|1|1
18903|trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium;dihydroxide|Cn1cc(CCc2cc[n+](CCC[N+](C)(C)C)cc2)c2ccccc21|25|337.511|3.347300000000001|8.809999999999999|1|0|0.4090909090909091|7|3|3|25|0|0.4617661759853176|0.2607500826802196|2.759565862395494|0.0091627954576999|1|0|False|1|1
18904|trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium|Cn1cc(CCc2cc[n+](CCC[N+](C)(C)C)cc2)c2ccccc21|25|337.511|3.347300000000001|8.809999999999999|1|0|0.4090909090909091|7|3|3|25|0|0.4617661759853176|0.2607500826802196|2.759565862395494|0.0091627954576999|1|0|False|1|1
18905|dimethylazanium;2,3,6-trichlorobenzoate|O=C([O-])c1c(Cl)ccc(Cl)c1Cl|12|224.45|2.0103|40.13|2|0|0.0|1|1|1|12|0|0.6847277659671289|0.1998127380190654|2.6948428021026274|-0.9855015469356916|1|0|False|1|1
18906|6-chloro-2-N,4-N-bis(3-methoxypropyl)-1,3,5-triazine-2,4-diamine|COCCCNc1nc(Cl)nc(NCCCOC)n1|19|289.76700000000005|1.4218|81.19|7|2|0.7272727272727273|10|1|1|19|0|0.6304900768692387|0.3429098491862902|2.348651507627082|-0.8706068982482841|1|0|False|1|1
18916|N-(2,5-dichlorophenyl)-2-fluoroacetamide|O=C(CF)Nc1cc(Cl)ccc1Cl|13|222.046|2.9014000000000006|29.1|1|1|0.125|2|1|1|13|0|0.8182615407721253|0.1987546968507345|1.898066123635198|-2.162556932230923|1|0|False|1|1
18924|1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride|COc1cc(C(C)=O)ccc1OCCCCN1CCN(c2ccccc2)CC1|28|382.5040000000001|3.879000000000003|42.010000000000005|5|0|0.4347826086956521|9|3|2|28|0|0.486324450525849|0.5448583776642916|1.8815682284233457|-1.080334265688886|1|0|False|1|1
18925|1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone|COc1cc(C(C)=O)ccc1OCCCCN1CCN(c2ccccc2)CC1|28|382.5040000000001|3.879000000000003|42.010000000000005|5|0|0.4347826086956521|9|3|2|28|0|0.486324450525849|0.5448583776642916|1.8815682284233457|-1.080334265688886|1|0|False|1|1
18932|2-methylpyrene|Cc1cc2ccc3cccc4ccc(c1)c2c34|17|216.283|4.892420000000003|0.0|0|0|0.0588235294117647|0|4|4|17|0|0.3669189647352123|0.2256031758978109|1.878642581840556|-0.0745322755739647|1|0|False|1|1
18934|6-amino-2-(2-chloroethyl)-2,3-dihydro-1,3-benzoxazin-4-one|Nc1ccc2c(c1)C(=O)NC(CCCl)O2|15|226.663|1.346|64.35000000000001|3|2|0.3|2|2|1|15|2|0.5910648063748255|0.3507309879694416|3.361466958954044|0.42589322788968|1|0|False|1|1
18942|7-chloro-1-methyl-4,1-benzoxazepine-2,5-dione|CN1C(=O)COC(=O)c2cc(Cl)ccc21|15|225.631|1.4731999999999998|46.61|3|0|0.2|0|2|1|15|0|0.628535023418269|0.2422899123272409|2.232341373963392|-0.6230639237765865|1|0|False|1|1
18944|[4-(5-nitrofuran-2-yl)but-3-en-2-ylideneamino]urea|CC(C=Cc1ccc([N+](=O)[O-])o1)=NNC(N)=O|17|238.203|1.2452|123.76|5|2|0.1111111111111111|4|1|1|17|0|0.464777866546499|0.4541329838113361|2.8503705952184824|-1.5820859771631353|1|0|False|1|1
18946|1,2-bis(4-chlorophenyl)ethane-1,2-dione|O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1|18|279.122|4.059000000000002|34.14|2|0|0.0|3|2|2|18|0|0.6268334165706282|0.3386333259227067|1.5395416320759576|-0.5219820091290556|1|0|True|1|1
18953|2-benzyl-1-(benzylideneamino)guanidine|NC(=NCc1ccccc1)NN=Cc1ccccc1|19|252.32100000000003|2.125|62.77|2|2|0.0666666666666666|4|2|2|19|0|0.4971735879815404|0.4778736935732032|2.0303747677003408|-1.0179500756963789|1|0|False|1|1
18957|3-(2-methoxyethoxy)-N-pyrimidin-2-ylbenzenesulfonamide|COCCOc1cccc(S(=O)(=O)Nc2ncccn2)c1|21|309.347|1.3026000000000002|90.41|6|1|0.2307692307692307|7|2|2|21|0|0.7753687205118281|0.7076081958096063|2.0413220819706304|-2.0026346695862283|1|0|False|1|1
18958|4-(1,3-dioxoisoindol-2-yl)butanamide|NC(=O)CCCN1C(=O)c2ccccc2C1=O|17|232.239|0.5480999999999991|80.47|3|1|0.25|4|2|1|17|0|0.7694972388918083|0.3944362451743566|1.800752015555778|-0.9355415162052646|1|0|False|1|1
18960|(E)-2-naphthalen-1-ylhex-4-enoic acid|CC=CCC(C(=O)O)c1cccc2ccccc12|18|240.302|3.9742000000000015|37.3|1|1|0.1875|4|2|2|18|2|0.8207657483134746|0.3485402841329844|2.653618949399961|0.2274364001373835|1|0|False|1|1
18961|3-(furan-2-yl)-2-(2-methylnaphthalen-1-yl)propanoic acid|Cc1ccc2ccccc2c1C(Cc1ccco1)C(=O)O|21|280.323|4.152120000000004|50.44|2|1|0.1666666666666666|4|3|3|21|2|0.7805928021921236|0.5183399532861871|2.655678229813068|-0.4737324467743906|1|0|False|1|1
18968|dimethyl-[2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl]azanium;chloride|Cc1c(-c2ccccc2)oc2c(C(=O)OCC[NH+](C)C)cccc2c1=O|26|352.41|2.06972|60.95|4|1|0.238095238095238|5|3|3|26|0|0.7143660910557125|0.8348344224331894|2.9787211649115|0.1300026760145808|1|0|False|1|1
18970|diethyl-[2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12|28|380.4640000000001|2.849920000000002|60.95|4|1|0.3043478260869565|7|3|3|28|0|0.6405441027248034|0.8685743656328414|3.132077457028778|0.0457452496576821|1|0|False|1|1
18972|2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-dipropylazanium;chloride|CCC[NH+](CCC)CCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12|30|408.51800000000014|3.6301200000000025|60.95|4|1|0.36|9|3|3|30|0|0.5494680916019166|0.7652678838247007|3.2884530372630776|0.0482432078935366|1|0|False|1|1
18974|2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyethyl-di(propan-2-yl)azanium;chloride|Cc1c(-c2ccccc2)oc2c(C(=O)OCC[NH+](C(C)C)C(C)C)cccc2c1=O|30|408.5180000000001|3.626920000000003|60.95|4|1|0.36|7|3|3|30|0|0.606746902790298|0.8903748813876712|3.122102577687217|0.0528876049116533|1|0|False|1|1
18976|dimethyl-[3-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxypropyl]azanium;chloride|Cc1c(-c2ccccc2)oc2c(C(=O)OCCC[NH+](C)C)cccc2c1=O|27|366.437|2.459820000000001|60.95|4|1|0.2727272727272727|6|3|3|27|0|0.5377705747941824|0.8569403519502947|2.9819209011092767|0.1413489176492259|1|0|False|1|1
18978|diethyl-[3-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxypropyl]azanium;chloride|CC[NH+](CC)CCCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12|29|394.49100000000016|3.240020000000002|60.95|4|1|0.3333333333333333|8|3|3|29|0|0.4706826004279725|0.8511295970976969|3.1343341522904566|0.0592144203643137|1|0|False|1|1
18981|1-[(2,4-dinitrophenyl)diazenyl]naphthalen-2-ol|O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)c([N+](=O)[O-])c1|25|338.2790000000001|4.777200000000002|131.23000000000002|7|1|0.0|4|3|3|25|0|0.4152491088216357|0.6505468118523644|2.5197496977151044|-0.879148790008524|1|0|True|1|1
18986|2-(5-methoxy-1H-indol-3-yl)acetic acid|COc1ccc2[nH]cc(CC(=O)O)c2c1|15|205.213|1.8036|62.32000000000001|2|2|0.1818181818181818|3|2|2|15|0|0.8026913398523746|0.4289049071585042|1.8711803715511688|-0.1178515089861599|1|0|False|1|1
18987|4-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-1,2-diphenylpyrazolidine-3,5-dione|O=C1C(C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)C(=O)N(c2ccccc2)N1c1ccccc1|38|502.53000000000026|4.208800000000003|81.24|4|0|0.0666666666666666|5|6|4|38|0|0.3831447963889998|0.6906628345804676|2.359008618107561|-0.0917173397477789|0|1|True|1|1
18990|1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione|CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]|22|306.23400000000004|0.9983999999999996|126.9|7|0|0.1666666666666666|4|2|1|22|0|0.460839731314303|0.3316909306464883|2.7982220309268104|-0.7210685695686272|1|0|True|1|1
18991|(7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N)CC2|26|357.4060000000002|2.6942000000000004|80.01|6|1|0.35|4|3|2|26|2|0.9061941475262528|0.7422559391894137|2.956809483459942|1.0903763135589617|1|0|False|1|1
18995|2-(3-hexoxy-2-hydroxypropoxy)benzoic acid|CCCCCCOCC(O)COc1ccccc1C(=O)O|21|296.36300000000006|2.7214|75.99|4|2|0.5625|11|1|1|21|2|0.6140260760802337|0.3968157551420061|2.3913174866579165|-0.1428968321723795|1|0|False|1|1
18998|2,3,5,6-tetrachloroaniline|Nc1c(Cl)c(Cl)cc(Cl)c1Cl|11|230.909|3.8824|26.02|1|1|0.0|0|1|1|11|0|0.5314827827179444|0.1752642043796438|2.419740446187338|-0.6460471218890728|1|0|False|1|1
18999|7-amino-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one|COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(N)CC2|25|343.37900000000013|2.3912000000000004|91.01|6|2|0.3157894736842105|3|3|2|25|2|0.8891319708718594|0.6942950079209138|3.027665343885298|1.31861081056216|1|0|False|1|1
19006|2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium;iodide|CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1|24|332.5080000000002|4.380100000000004|26.3|2|0|0.6666666666666666|8|2|1|24|2|0.521483464680729|0.2508824759709383|3.033077730112997|-0.0536159297371875|1|0|False|1|1
19007|2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1|24|332.5080000000002|4.380100000000004|26.3|2|0|0.6666666666666666|8|2|1|24|2|0.521483464680729|0.2508824759709383|3.033077730112997|-0.0536159297371875|1|0|False|1|1
19008|2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium;iodide|CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1|25|348.50700000000023|3.484100000000001|46.53|3|1|0.6666666666666666|8|2|1|25|2|0.5777859217395951|0.4280054240753764|3.11559518621688|0.0872263168187|1|0|False|1|1
19009|2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium|COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2|26|352.41000000000014|3.384800000000002|40.8|4|0|0.2857142857142857|4|4|3|26|0|0.6751545323909056|0.6292922496668876|2.620107036241208|1.1385687173846188|1|0|False|1|1
19011|1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile|CN1C(=O)CN=C(c2ccccc2)c2cc(C#N)ccc21|21|275.31100000000004|2.3720800000000004|56.46|3|0|0.1176470588235294|1|3|2|21|0|0.8019314829233164|0.4000047944854523|2.2821620819706308|-0.7481859410173715|1|0|False|1|1
19012|4-[4-(4-aminophenoxy)phenoxy]aniline|Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)cc2)cc1|22|292.338|4.435600000000002|70.5|4|2|0.0|4|3|3|22|0|0.6975113031674695|0.8034744151668175|1.4041144253646394|-0.145534869109309|1|0|True|1|1
19014|5,6,7,8-tetrachloroquinoxaline|Clc1c(Cl)c(Cl)c2nccnc2c1Cl|14|267.93|4.2434|25.78|2|0|0.0|0|2|2|14|0|0.5270019003119097|0.2585223583958437|2.705294350874324|-0.4535719180336714|1|0|False|1|1
19017|but-2-enedioic acid;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1|20|290.794|3.4026000000000023|25.36|3|0|0.3125|6|2|2|20|2|0.8151739333124051|0.4259625428921327|2.6084196760273954|-1.3299310099130952|1|0|False|1|1
19020|2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;hydrochloride|COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1|34|471.5180000000002|-0.7936999999999972|160.88|11|4|0.4545454545454545|8|4|3|34|10|0.3275037453254437|0.2740730496068429|3.938746143561504|0.4059082870695618|0|0|False|1|1
19021|[4-(4-nitrophenyl)butan-2-ylideneamino]urea|CC(CCc1ccc([N+](=O)[O-])cc1)=NNC(N)=O|18|250.258|1.5716|110.62|4|2|0.2727272727272727|5|1|1|18|0|0.4696393259482707|0.4724712467490435|2.20275545738909|-1.4303686979839834|1|0|False|1|1
19026|3-(piperidin-4-ylmethyl)-1H-indole|c1ccc2c(CC3CCNCC3)c[nH]c2c1|16|214.312|2.710000000000001|27.82|1|2|0.4285714285714285|2|3|2|16|0|0.790076350117656|0.2789405098817415|2.091340783040641|0.1006088556934481|1|0|False|1|1
19027|5-methoxy-3-(piperidin-4-ylmethyl)-1H-indole|COc1ccc2[nH]cc(CC3CCNCC3)c2c1|18|244.338|2.718600000000001|37.05|2|2|0.4666666666666667|3|3|2|18|0|0.870755980612609|0.399656108321927|2.190125440505703|0.06720458360905|1|0|False|1|1
19028|3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indole|c1ccc(CCN2CCC(Cc3c[nH]c4ccccc34)CC2)cc1|24|318.46400000000017|4.665100000000003|19.03|1|1|0.3636363636363636|5|4|3|24|0|0.7243844701324806|0.3658908871665978|1.909713573220788|-0.5319973739059679|1|0|False|1|1
19029|5-methoxy-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indole|COc1ccc2[nH]cc(CC3CCN(CCc4ccccc4)CC3)c2c1|26|348.49000000000007|4.673700000000005|28.26|2|1|0.391304347826087|6|4|3|26|0|0.7008124382330593|0.4972083425278731|2.026124993959165|-0.5443786106356346|1|0|False|1|1
19030|3-[(1-benzylpiperidin-1-ium-4-yl)methyl]-5-methoxy-1H-indole;chloride|COc1ccc2[nH]cc(CC3CC[NH+](Cc4ccccc4)CC3)c2c1|25|335.47100000000006|3.214100000000001|29.46|1|2|0.3636363636363636|5|4|3|25|0|0.7365602237140123|0.4138546377696732|3.1905539388793454|-0.0476295897836039|1|0|False|1|1
19031|3-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-1H-indole|COc1ccc2[nH]cc(CC3CCN(Cc4ccccc4)CC3)c2c1|25|334.4630000000001|4.631200000000004|28.26|2|1|0.3636363636363636|5|4|3|25|0|0.7365991136264478|0.4864253331182134|1.963728575053981|-0.6508278843508042|1|0|False|1|1
19032|1-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]indole|Cn1cc(CC2CCN(CCc3ccccc3)CC2)c2ccccc21|25|332.49100000000004|4.675500000000005|8.17|2|0|0.391304347826087|5|4|3|25|0|0.6586896863657475|0.3016429464778001|2.009941049066456|-0.6940952421134441|1|0|False|1|1
19033|3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-diphenylpropan-1-ol|OC(CCN1CCc2ccccc2C1)(c1ccccc1)c1ccccc1|26|343.47|4.370900000000003|23.47|2|1|0.25|5|4|3|26|0|0.7434402116661869|0.4703362698382904|2.1051577611919328|-0.57540950635135|1|0|False|1|1
19034|3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1,1-diphenylpropan-1-ol|CC(CN1CCc2ccccc2C1)C(O)(c1ccccc1)c1ccccc1|27|357.497|4.616900000000004|23.47|2|1|0.28|5|4|3|27|2|0.7203074300109377|0.4766021851896663|2.6362323433708177|-0.4639913731604221|1|0|False|1|1
19035|2-methylbenzo[c]acridine|Cc1ccc2ccc3cc4ccccc4nc3c2c1|19|243.309|4.849620000000003|12.89|1|0|0.0555555555555555|0|4|4|19|0|0.3176072102873962|0.1765212575307966|1.8451478446234173|-0.5051844678214737|1|0|False|1|1
19036|4-[[2-chloro-4-[3-chloro-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one|Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3c(C)[nH]n(-c4ccccc4)c3=O)c(Cl)c2)cc1Cl|44|623.5040000000001|9.06604|125.02|8|2|0.0625|7|6|6|44|0|0.1722494570927586|0.3376036258114891|3.276680229600851|-0.6714473888761909|0|1|True|1|1
19052|2-chloro-4,6-dinitroaniline|Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]|14|217.568|1.7386|112.3|5|1|0.0|2|1|1|14|0|0.4604876597783015|0.3997837621345786|2.3107113549229066|-1.459310641523336|1|0|False|1|1
19062|2-methoxy-4-phenyldiazenylaniline|COc1cc(N=Nc2ccccc2)ccc1N|17|227.267|3.692800000000002|59.97|4|1|0.0769230769230769|3|2|2|17|0|0.6416510035182101|0.6237288709094548|2.1498298471466786|-0.6225903665089|1|0|True|1|1
19063|2-(4-chlorophenoxy)-N'-propan-2-ylacetohydrazide|CC(C)NNC(=O)COc1ccc(Cl)cc1|16|242.706|1.7479999999999996|50.36|3|2|0.3636363636363636|5|1|1|16|0|0.7738369433969671|0.3991583845388803|1.9455239998238567|-1.6697590842373315|1|0|False|1|1
19073|N-[4-(4-acetamido-2-methylphenyl)-3-methylphenyl]acetamide|CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2C)c(C)c1|22|296.37|3.887240000000002|58.2|2|2|0.2222222222222222|3|2|2|22|0|0.9024883671205238|0.4757552585667066|1.8138833571867568|-0.7227634179388089|1|0|False|1|1
19074|N-[4-(4-amino-3-methylphenyl)-2-methylphenyl]acetamide|CC(=O)Nc1ccc(-c2ccc(N)c(C)c2)cc1C|19|254.333|3.5110400000000013|55.120000000000005|2|2|0.1875|2|2|2|19|0|0.8056537266434426|0.4155422488456673|1.8047726121635712|-1.099495746291395|1|0|False|1|1
19076|1-chloro-4-[1-(4-chlorophenyl)ethyl]benzene|CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1|16|251.156|5.145200000000004|0.0|0|0|0.1428571428571428|2|2|2|16|0|0.6922943178130709|0.2687211675320344|1.619930013809869|-0.3301176009785875|0|0|False|1|1
19077|4-(4-chlorophenoxy)butanoic acid|O=C(O)CCCOc1ccc(Cl)cc1|14|214.648|2.583600000000001|46.53|2|1|0.3|5|1|1|14|0|0.7667673020626217|0.3096980722190332|1.4534166803666937|-0.7096071147388573|1|0|False|1|1
19080|6-chloro-2-methoxyacridin-9-amine|COc1ccc2nc3cc(Cl)ccc3c(N)c2c1|18|258.708|3.632200000000002|48.14|3|1|0.0714285714285714|1|3|3|18|0|0.6782251218445936|0.5007335191541854|1.933957507439878|-0.8254898193207999|1|0|True|1|1
19081|4-methylacridin-9-amine|Cc1cccc2c(N)c3ccccc3nc12|16|208.26400000000004|3.278620000000001|38.91|2|1|0.0714285714285714|0|3|3|16|0|0.5756714816531846|0.3511827819400246|1.818488274679435|-0.8217009991877624|1|0|True|1|1
19087|1-methyl-3-(piperidin-1-ium-4-ylmethyl)indole;chloride|Cn1cc(CC2CC[NH2+]CC2)c2ccccc21|17|229.347|1.6941999999999997|21.54|1|1|0.4666666666666667|2|3|2|17|0|0.8092827134227529|0.2603941971159298|3.38710073568671|-0.2995297412374529|1|0|False|1|1
19088|1-methyl-3-(piperidin-4-ylmethyl)indole|Cn1cc(CC2CCNCC2)c2ccccc21|17|228.339|2.720400000000001|16.96|2|1|0.4666666666666667|2|3|2|17|0|0.8360056578763877|0.3005188995956598|2.206608120302094|-0.2276053346645705|1|0|False|1|1
19093|1-chloro-4-[1,2,2,2-tetrachloro-1-(4-chlorophenyl)ethyl]benzene|Clc1ccc(C(Cl)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1|20|388.9359999999999|6.846000000000002|0.0|0|0|0.1428571428571428|2|2|2|20|0|0.4934671619233702|0.3045617543503202|2.427084741636568|-0.453416072130005|0|0|False|1|1
19095|disodium;3-hydroxy-4-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2,7-disulfonate|Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C|30|448.4780000000002|3.6942600000000025|159.35|9|1|0.1578947368421052|4|3|3|30|0|0.4701983070749088|0.4990270526197711|3.4698798019689585|-0.5798364807203966|1|0|True|1|1
19096|3-hydroxy-4-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2,7-disulfonic acid|Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C|30|450.4940000000002|4.379460000000003|153.69|7|3|0.1578947368421052|4|3|3|30|0|0.3935041736178864|0.6053261395117521|2.916947494276652|-0.5666004507233299|1|0|True|1|1
19097|sodium;3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate|O=S(=O)([O-])c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12|28|393.40000000000015|4.723700000000003|122.38|7|2|0.0|3|4|4|28|0|0.3849244775645642|0.5943094877327765|2.902473172705505|-0.2981118387267821|1|0|True|1|1
19098|3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid|O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12|28|394.4080000000001|5.066300000000004|119.55|6|3|0.0|3|4|4|28|0|0.3310750199748973|0.6101612245282004|2.62146285138126|-0.2228065034983178|0|0|True|1|1
19099|5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide|NC(=O)N1c2ccccc2CCc2ccccc21|18|238.29|3.0020000000000016|46.330000000000005|1|1|0.1333333333333333|0|3|2|18|0|0.7530848654983046|0.2870931605760592|1.9522828816132147|-0.3890132726763611|1|0|False|1|1
19104|1-(4-methoxyphenyl)-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one|COc1ccc(C(=O)CCCN2CC=C(c3ccccc3)CC2)cc1|25|335.44700000000006|4.447400000000004|29.54|3|0|0.3181818181818182|7|3|2|25|0|0.7003300922674337|0.4628365049868953|2.003982743025958|-0.564206726376988|1|0|False|1|1
19105|2-[1-(4-bromophenyl)-1-phenylethoxy]-N,N-dimethylethanamine|CN(C)CCOC(C)(c1ccccc1)c1ccc(Br)cc1|21|348.284|4.290800000000004|12.47|2|0|0.3333333333333333|6|2|2|21|2|0.7721840332077664|0.3167017377757172|2.622677330204201|-0.5843611303752808|1|0|False|1|1
19108|4-methoxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonimidic acid|COc1ccc(S(=O)(O)=Nc2nnc(CC(C)C)s2)cc1|21|327.43100000000004|3.376800000000002|84.67|6|1|0.3846153846153846|5|2|2|21|2|0.9097281791019008|0.7405061125736554|3.2159315719881327|-1.0394950813681094|1|0|False|1|1
19113|1-(3,4-dichlorophenyl)-3-methylurea|CNC(=O)Nc1ccc(Cl)c(Cl)c1|13|219.071|2.7447|41.13|1|2|0.125|1|1|1|13|0|0.7484985370688466|0.2035122334428624|1.6661193104483851|-2.1496772521430767|1|0|False|1|1
19116|disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate|Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12|28|421.41200000000015|2.351200000000001|185.37|10|2|0.0|4|3|3|28|0|0.3647423475411402|0.4059045319678496|3.422228799723392|-0.4438395670471357|1|0|True|1|1
19117|5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid|Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12|28|423.4280000000001|3.036400000000001|179.71|8|4|0.0|4|3|3|28|0|0.2805364781504804|0.3719275468356421|2.837104913083716|-0.4070342329224571|1|0|True|1|1
19118|disodium;4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate|O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccccc3c2O)c2ccccc12|31|456.45700000000016|3.922200000000003|159.35|9|1|0.0|4|4|4|31|0|0.3595552837934367|0.4437549140400922|3.187790465677532|-0.3888245375684129|1|0|True|1|1
19119|4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid|O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)c2ccccc12|31|458.4730000000002|4.607400000000004|153.68999999999997|7|3|0.0|4|4|4|31|0|0.2979816343479932|0.537924978058015|2.671947174085401|-0.3245419312909289|1|1|True|1|1
19120|3-(trichloromethylsulfanyl)-1,3-benzoxazol-2-one|O=c1oc2ccccc2n1SC(Cl)(Cl)Cl|15|284.551|3.4185000000000008|35.14|4|0|0.125|1|2|2|15|0|0.7527440169600633|0.4199331598109941|2.987051317678212|-0.4057278427091333|1|0|False|1|1
19121|3-(trichloromethylsulfanyl)-1,3-benzothiazol-2-one|O=c1sc2ccccc2n1SC(Cl)(Cl)Cl|15|300.6189999999999|3.887000000000001|22.0|4|0|0.125|1|2|2|15|0|0.7454992264400788|0.3837317481053487|3.057575520304855|-0.9361880689329332|1|0|False|1|1
19122|N-(4-aminophenyl)sulfonyl-N-(6-methoxypyridazin-3-yl)acetamide|COc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(N)cc2)nn1|22|322.346|0.8092|115.48|7|1|0.1538461538461538|4|2|2|22|0|0.8279274816192398|0.5818880964156242|2.5095972033406024|-1.5377897842047497|1|0|False|1|1
19123|4-hydroxy-3-(2-methyloctyl)naphthalene-1,2-dione|CCCCCCC(C)CC1=C(O)c2ccccc2C(=O)C1=O|22|300.3980000000001|4.717700000000004|54.37|3|1|0.4736842105263157|7|2|1|22|2|0.5853938196477916|0.4391739980328411|2.7894743473999366|0.8289576116601225|1|0|True|1|1
19127|N-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]butan-1-amine|CCCCNCC1COc2cccc(OCC)c2O1|19|265.35299999999995|2.6148000000000007|39.72|4|1|0.6|7|2|1|19|2|0.7693004219140898|0.4497377230435477|2.7081766298284915|-0.2401317591755368|1|0|False|1|1
19132|1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one|COc1cc(O)c2c(c1)Cc1cc(C)cc(O)c1C2=O|20|270.284|2.5500200000000013|66.75999999999999|4|2|0.1875|1|3|2|20|0|0.7128182206920384|0.5751892596529999|2.4599250261606684|0.8939224269989348|1|0|False|1|1
19133|trimethyl-[2-[4-[3-methyl-1-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]butan-2-yl]phenoxy]ethyl]azanium;diiodide|CC(C)C(Cc1ccc(OCC[N+](C)(C)C)cc1)c1ccc(OCC[N+](C)(C)C)cc1|31|428.6610000000002|4.838900000000005|18.46|2|0|0.5555555555555556|12|2|2|31|2|0.4505315543588853|0.2706953353520551|3.082758991716327|0.0149155440861096|1|0|False|1|1
19134|trimethyl-[2-[4-[3-methyl-1-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]butan-2-yl]phenoxy]ethyl]azanium|CC(C)C(Cc1ccc(OCC[N+](C)(C)C)cc1)c1ccc(OCC[N+](C)(C)C)cc1|31|428.6610000000002|4.838900000000005|18.46|2|0|0.5555555555555556|12|2|2|31|2|0.4505315543588853|0.2706953353520551|3.082758991716327|0.0149155440861096|1|0|False|1|1
19138|2-bromo-N-(4-ethoxyphenyl)-2-ethylbutanamide|CCOc1ccc(NC(=O)C(Br)(CC)CC)cc1|18|314.22300000000007|3.977500000000002|38.33|2|1|0.5|6|1|1|18|0|0.8067223686508529|0.3329886182078594|2.316220449539795|-1.0458954770068998|1|0|False|1|1
19139|3-[6-[3-[diethyl(methyl)azaniumyl]propoxy]pyridazin-3-yl]oxypropyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCCOc1ccc(OCCC[N+](C)(CC)CC)nn1|26|368.5660000000001|2.9872000000000014|44.24|4|0|0.8|14|1|1|26|0|0.3740065460727744|0.3196848032016937|3.226283335617508|-0.4241823189108962|1|0|False|1|1
19140|3-[6-[3-[diethyl(methyl)azaniumyl]propoxy]pyridazin-3-yl]oxypropyl-diethyl-methylazanium|CC[N+](C)(CC)CCCOc1ccc(OCCC[N+](C)(CC)CC)nn1|26|368.5660000000001|2.9872000000000014|44.24|4|0|0.8|14|1|1|26|0|0.3740065460727744|0.3196848032016937|3.226283335617508|-0.4241823189108962|1|0|False|1|1
19142|2-(1,1-diphenylethoxy)-N,N-dimethylethanamine|CN(C)CCOC(C)(c1ccccc1)c1ccccc1|20|269.38800000000003|3.5283000000000024|12.47|2|0|0.3333333333333333|6|2|2|20|0|0.7952027498479047|0.2914243615836472|2.076073690128279|-0.3571991707260449|1|0|False|1|1
19145|[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid|Cc1c(NCS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C|20|297.336|0.7416199999999995|93.33|6|2|0.25|4|2|2|20|0|0.811964911610449|0.6749763018563164|2.3971055389811795|-1.21712090586689|1|0|False|1|1
19147|4-octylbenzoic acid|CCCCCCCCc1ccc(C(=O)O)cc1|17|234.33900000000003|4.287800000000003|37.3|1|1|0.5333333333333333|8|1|1|17|0|0.681246901530039|0.2446908132457241|1.5016386972251716|0.1628035572582823|1|0|False|1|1
19149|3-(furan-2-yl)-2-naphthalen-1-ylpropanoic acid|O=C(O)C(Cc1ccco1)c1cccc2ccccc12|20|266.29600000000005|3.843700000000003|50.44|2|1|0.1176470588235294|4|3|3|20|2|0.7800604892743602|0.5101112906216074|2.4972241713505827|-0.5873306115261401|1|0|False|1|1
19150|(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1|28|405.4320000000001|-0.0118999999999975|139.03|7|3|0.3333333333333333|6|3|1|28|6|0.443537091472272|0.3873230935815654|3.4477627374504314|0.5029456935047537|1|0|False|1|1
19151|2-amino-5-sulfobenzoic acid|Nc1ccc(S(=O)(=O)O)cc1C(=O)O|14|217.202|0.2136999999999999|117.69|4|3|0.0|2|1|1|14|0|0.4811941424967491|0.3380220555561698|1.973045970307524|-0.6539061765121071|1|0|False|1|1
19153|2-[[2-(2-ethylbutoxy)-2,2-diphenylacetyl]-methylamino]ethyl-dimethylazanium;chloride|CCC(CC)COC(C(=O)N(C)CC[NH+](C)C)(c1ccccc1)c1ccccc1|29|397.583|2.9859000000000027|33.98|2|1|0.48|11|2|2|29|0|0.6324944798640332|0.3634117103414893|3.325358938615244|-0.220350845123854|1|0|False|1|1
19154|N-[2-(dimethylamino)ethyl]-2-(2-ethylbutoxy)-N-methyl-2,2-diphenylacetamide|CCC(CC)COC(C(=O)N(C)CCN(C)C)(c1ccccc1)c1ccccc1|29|396.5750000000001|4.403000000000004|32.78|3|0|0.48|11|2|2|29|0|0.5642160933601666|0.3720078779139612|2.6511879984443016|-0.4278966492651643|1|0|False|1|1
19158|4-(dimethylamino)-2-naphthalen-2-ylbutanenitrile|CN(C)CCC(C#N)c1ccc2ccccc2c1|18|238.33400000000003|3.3986800000000024|27.03|2|0|0.3125|4|2|2|18|2|0.815932356753813|0.3225495473197249|2.6761908951013176|-0.6529093742753554|1|0|False|1|1
19159|2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutanenitrile|CC(C)C(C#N)(CCN(C)C)c1ccc2ccccc2c1|21|280.415|4.208880000000003|27.03|2|0|0.4210526315789473|5|2|2|21|2|0.8200653602568547|0.3468614316779845|2.80561512636479|-0.2209816244838999|1|0|False|1|1
19161|2-[anilino(phenyl)carbamoyl]hexanoic acid|CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1|24|326.3960000000001|3.937700000000002|69.64|3|2|0.2631578947368421|8|2|2|24|2|0.56932665169884|0.6491007998684762|2.7891960559048528|-0.2809517781244082|1|0|False|1|1
19162|2-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|Cc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|21|405.927|5.500420000000002|38.67|3|0|0.25|1|2|2|21|0|0.5877340558518793|0.4150977003688421|2.747310103948653|-0.7792983239589475|0|0|False|1|1
19163|2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|COc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|22|421.926|5.200600000000001|47.900000000000006|4|0|0.25|2|2|2|22|0|0.625040745745312|0.5527380420454953|2.7025700325452977|-0.629923614889768|0|0|False|1|1
19164|2-benzyl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(Cc2ccccc2)nc(C(Cl)(Cl)Cl)n1|21|405.927|5.115800000000002|38.67|3|0|0.25|2|2|2|21|0|0.6509937417269214|0.4460087991025481|2.790862243913951|-0.5627422532125763|0|0|False|1|1
19168|2-nitroanthracene|O=[N+]([O-])c1ccc2cc3ccccc3cc2c1|17|223.231|3.901200000000002|43.14|2|0|0.0|1|3|3|17|0|0.3564423543710064|0.3211857921808319|1.7653334578217184|-0.8508503754645587|1|0|False|1|1
19170|3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1c2ccccc2CCc2ccc(Cl)cc21|22|314.88000000000005|3.4952000000000023|4.44|0|1|0.4|4|3|2|22|2|0.8808262105816768|0.3899635045250993|3.5311297248094125|-0.1210817911197681|1|0|False|1|1
19171|3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1c2ccccc2CCc2ccc(Cl)cc21|22|313.872|4.9123000000000046|3.24|1|0|0.4|4|3|2|22|2|0.7747198116920755|0.3637679382159319|2.662246208325895|-0.4692530077340864|1|0|False|1|1
19174|13-methyl-17-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol|CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC1CCCCO1|26|356.50600000000014|5.160100000000004|38.69|3|1|0.7391304347826086|2|5|1|26|12|0.7952913689068984|0.362985424473564|3.9387615934510114|1.6597418452228696|0|0|False|1|1
19175|N-(4-aminophenyl)sulfonyl-N-(3-methoxypyrazin-2-yl)acetamide|COc1nccnc1N(C(C)=O)S(=O)(=O)c1ccc(N)cc1|22|322.34600000000006|0.8091999999999998|115.48|7|1|0.1538461538461538|4|2|2|22|0|0.8279274816192397|0.5818880964156242|2.5636341264175257|-1.2663093163267956|1|0|False|1|1
19182|bis(2-chloroethyl)-[(4-chlorophenyl)methyl]azanium;chloride|ClCC[NH+](CCCl)Cc1ccc(Cl)cc1|15|267.607|2.2025|4.44|0|1|0.4545454545454545|6|1|1|15|0|0.7539525220485082|0.2679066403752292|3.816568283639082|-0.4529613953230667|1|0|False|1|1
19183|2-chloro-N-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]ethanamine|ClCCN(CCCl)Cc1ccc(Cl)cc1|15|266.599|3.619600000000003|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.7110067892530322|0.2522465642653147|2.100914437485235|-1.2665054904089996|1|0|False|1|1
19184|bis(2-chloroethyl)-[(4-methylphenyl)methyl]azanium;chloride|Cc1ccc(C[NH+](CCCl)CCCl)cc1|15|247.189|1.85752|4.44|0|1|0.5|6|1|1|15|0|0.7317254729194957|0.2608034457595413|3.79331004188084|-0.33166195099692|1|0|False|1|1
19185|2-chloro-N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]ethanamine|Cc1ccc(CN(CCCl)CCCl)cc1|15|246.181|3.2746200000000023|3.24|1|0|0.5|6|1|1|15|0|0.6961110515218278|0.2464443686909073|2.077656195726993|-1.1452060460828533|1|0|False|1|1
19189|but-2-enedioic acid;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2|23|326.465|4.443600000000004|23.550000000000004|4|0|0.3157894736842105|5|3|2|23|0|0.7577920516947434|0.5026015936807933|2.198660483033006|-1.2126687602054784|1|0|False|1|1
19190|sodium;4-[2-[7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate|CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21|53|751.991|8.370300000000007|120.65|7|0|0.3255813953488372|14|6|4|53|0|0.0549604451921647|0.3165396818628197|3.976367016618501|0.0342825230017717|0|1|False|1|1
19191|4-[2-[7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid|CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21|53|754.0070000000001|9.055500000000004|114.99|5|2|0.3255813953488372|14|6|4|53|0|0.0571727345521814|0.4570909800376755|3.6747160099070912|0.1246118710443755|0|1|False|1|1
19192|2-(2,4-dichlorophenoxy)acetate;2-hydroxyethylazanium|O=C([O-])COc1ccc(Cl)cc1Cl|13|220.031|1.1220999999999997|49.36|3|0|0.125|3|1|1|13|0|0.7662977005963231|0.2933806520851724|2.375327222536299|-1.480440358281054|1|0|False|1|1
19196|2-methyl-4,6-diphenyl-1,3,5-triazine|Cc1nc(-c2ccccc2)nc(-c2ccccc2)n1|19|247.301|3.514020000000002|38.67|3|0|0.0625|2|3|3|19|0|0.6951688048227543|0.4208758014804307|1.6988137786893525|-0.8751546997282054|1|0|False|1|1
19198|2-ethyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|16|343.85599999999994|4.087400000000001|38.67|3|0|0.5714285714285714|1|1|1|16|0|0.7208553696978676|0.2792527908710563|3.286703447205743|-0.7145051541612312|1|0|False|1|1
19199|2-(3-nitrophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|O=[N+]([O-])c1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1|23|436.897|5.100200000000001|81.81|5|0|0.1818181818181818|2|2|2|23|0|0.3713134839740977|0.6212957440275589|2.895485548509773|-1.1685573067686956|0|0|False|1|1
19200|2-pyridin-4-yl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(-c2ccncc2)nc(C(Cl)(Cl)Cl)n1|20|392.888|4.5870000000000015|51.56|4|0|0.2|1|2|2|20|0|0.6660030387899997|0.514495618805494|2.9644414364170792|-0.8014569734093551|1|0|False|1|1
19201|2,4-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1ncnc(C(Cl)(Cl)Cl)n1|14|315.802|3.5249999999999995|38.67|3|0|0.4|0|1|1|14|0|0.6875205695468761|0.2597956661730725|3.445130585692139|-0.5056048877685072|1|0|False|1|1
19202|N-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|Clc1ccc(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|22|441.36000000000007|5.922000000000001|50.7|4|1|0.1818181818181818|2|2|2|22|0|0.588001656297749|0.6734532536323701|2.7741734223758048|-1.0091268727707772|0|0|False|1|1
19203|2-methylsulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CSc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|16|361.896|4.2469|38.67|4|0|0.5|1|1|1|16|0|0.5534397713624714|0.3298845484532251|3.3801582314458933|-0.7979356773728563|1|0|False|1|1
19204|2-(4-methylphenyl)-4-phenyl-6-(trichloromethyl)-1,3,5-triazine|Cc1ccc(-c2nc(-c3ccccc3)nc(C(Cl)(Cl)Cl)n2)cc1|23|364.66300000000007|5.340720000000003|38.67|3|0|0.1176470588235294|2|3|3|23|0|0.5760096848951781|0.4752474241174106|2.183069713802237|-0.8316664300069084|0|0|False|1|1
19205|2-(4-chlorophenyl)-4-phenyl-6-(trichloromethyl)-1,3,5-triazine|Clc1ccc(-c2nc(-c3ccccc3)nc(C(Cl)(Cl)Cl)n2)cc1|23|385.081|5.685700000000002|38.67|3|0|0.0625|2|3|3|23|0|0.5327004150326179|0.482729706554346|2.198098116169101|-0.9107747632630911|0|0|False|1|1
19206|2-(3-nitrophenyl)-4-phenyl-6-(trichloromethyl)-1,3,5-triazine|O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)nc(C(Cl)(Cl)Cl)n2)c1|25|395.633|4.940500000000002|81.81|5|0|0.0625|3|3|3|25|0|0.35621428004611|0.7205984832093361|2.365165302110709|-1.26460226986748|1|0|False|1|1
19207|2-(4-methoxyphenyl)-4-phenyl-6-(trichloromethyl)-1,3,5-triazine|COc1ccc(-c2nc(-c3ccccc3)nc(C(Cl)(Cl)Cl)n2)cc1|24|380.662|5.040900000000002|47.900000000000006|4|0|0.1176470588235294|3|3|3|24|0|0.5971727141066853|0.6387451514520923|2.1760590483339097|-0.6925576089414959|0|0|False|1|1
19209|2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol;dihydrochloride|COc1cc(CN2CCN(c3ncccn3)CC2)ccc1O|22|300.362|1.513|61.72|6|1|0.375|4|3|2|22|0|0.9234006903599936|0.6765986490065613|1.9814086937252195|-1.1993985135796643|1|0|False|1|1
19210|2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol|COc1cc(CN2CCN(c3ncccn3)CC2)ccc1O|22|300.362|1.513|61.72|6|1|0.375|4|3|2|22|0|0.9234006903599936|0.6765986490065613|1.9814086937252195|-1.1993985135796643|1|0|False|1|1
19213|5,8-dichloronaphthalen-1-amine|Nc1cccc2c(Cl)ccc(Cl)c12|13|212.079|3.728800000000001|26.02|1|1|0.0|0|2|2|13|0|0.6611924415826821|0.2428837119322805|2.0234012884703656|-0.7155407458594691|1|0|False|1|1
19214|1-(3-chloro-4-methylphenyl)-4-[2-[2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]ethylsulfonyl]ethyl]piperazine|Cc1ccc(N2CCN(CCS(=O)(=O)CCN3CCN(c4ccc(C)c(Cl)c4)CC3)CC2)cc1Cl|35|539.5730000000004|3.969240000000005|47.10000000000001|6|0|0.5384615384615384|8|4|2|35|0|0.5063140241019287|0.6128970949824625|2.472258118733384|-1.1365605613070513|0|0|False|1|1
19224|2,2-dichloro-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)acetamide|O=C(C(Cl)Cl)N(CCO)c1ccc(O)cc1|16|264.108|1.5212|60.77000000000001|3|2|0.3|4|1|1|16|0|0.8103895064882882|0.4131440674341378|2.3896443608581706|-0.5071768888114374|1|0|False|1|1
19225|2,2-dichloro-N-(2-hydroxyethyl)-N-(2-hydroxyphenyl)acetamide|O=C(C(Cl)Cl)N(CCO)c1ccccc1O|16|264.108|1.5212|60.77000000000001|3|2|0.3|4|1|1|16|0|0.8103895064882882|0.4131440674341378|2.569187115777672|-0.3939362039433124|1|0|False|1|1
19226|N-[(4-methylsulfonylphenyl)methyl]-N-propan-2-ylacetamide|CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C(C)C|18|269.366|1.847|54.45|3|0|0.4615384615384615|4|1|1|18|0|0.8378734843647263|0.3386962448224148|1.976975491458364|-1.5957670317777386|1|0|False|1|1
19228|N,N-diethyl-2-phenoxyacetamide|CCN(CC)C(=O)COc1ccccc1|15|207.273|1.9338|29.540000000000003|2|0|0.4166666666666667|5|1|1|15|0|0.7380451794849092|0.2279706536075099|1.5839583935291923|-1.5737802538041206|1|0|False|1|1
19229|2-(diethylamino)-N-(4-hydroxyphenyl)-N-methylacetamide|CCN(CC)CC(=O)N(C)c1ccc(O)cc1|17|236.315|1.6968|43.78|3|1|0.4615384615384615|5|1|1|17|0|0.8458674654695519|0.3775107582724208|2.10489969220845|-1.2443418825610468|1|0|False|1|1
19232|4,5-dichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)c(Cl)ccc2[nH]1|15|255.026|3.888500000000001|28.68|1|1|0.125|0|2|2|15|0|0.7595198867202994|0.2600221187346583|2.5318758111116093|-1.4611527736705403|1|0|False|1|1
19237|sodium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate|O=[N+]([O-])c1ccc2c(N=Nc3c(O)ccc4ccccc34)ccc(S(=O)(=O)[O-])c2c1|30|422.39800000000014|4.926300000000003|145.29|8|1|0.0|4|4|4|30|0|0.2135749618552499|0.5186207886513234|2.918894362408521|-0.8559728444541699|1|1|True|1|1
19238|4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid|O=[N+]([O-])c1ccc2c(N=Nc3c(O)ccc4ccccc34)ccc(S(=O)(=O)O)c2c1|30|423.4060000000001|5.268900000000003|142.45999999999998|7|2|0.0|4|4|4|30|0|0.1980860797620534|0.6048822176261804|2.6550526041667624|-0.8302643939768031|0|1|True|1|1
19241|N-butylbenzenesulfonamide|CCCCNS(=O)(=O)c1ccccc1|14|213.302|1.7650000000000003|46.17|2|1|0.4|5|1|1|14|0|0.7575590798565016|0.3052380827314475|1.5157847277039718|-1.588391280899343|1|0|False|1|1
19245|disodium;6-[(5-chloro-2-hydroxy-3-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate|O=S(=O)([O-])c1cc(Cl)cc(N=Nc2ccc3c(S(=O)(=O)[O-])cccc3c2O)c1O|29|456.8410000000002|3.128000000000001|179.57999999999998|10|2|0.0|4|3|3|29|0|0.443097578626252|0.4242371366409477|3.4816453948940067|-0.6459421192018207|1|0|True|1|1
19246|6-[(5-chloro-2-hydroxy-3-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonic acid|O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc3c(S(=O)(=O)O)cccc3c2O)c1O|29|458.8570000000002|3.8132000000000015|173.91999999999996|8|4|0.0|4|3|3|29|0|0.3367514363367953|0.3866733231201741|2.925697465899922|-0.5853777444333378|1|0|True|1|1
19249|2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylsulfanyl]benzoic acid|Cn1c(=O)c2c(ncn2CCSc2ccccc2C(=O)O)n(C)c1=O|25|360.39500000000015|0.9242|99.12|8|1|0.25|5|3|3|25|0|0.6795935391262428|0.6184344455830109|2.420610433501057|-1.4199377128288362|1|0|False|1|1
19252|2-[3-benzyl-2,4,6-trioxo-5,5-bis(prop-2-enyl)-1,3-diazinan-1-yl]ethyl-diethylazanium;chloride|C=CCC1(CC=C)C(=O)N(CC[NH+](CC)CC)C(=O)N(Cc2ccccc2)C1=O|29|398.5270000000001|2.0407|62.13000000000001|3|1|0.4347826086956521|11|2|1|29|0|0.45837029145453|0.3608438273241606|3.630137229213533|-0.3300769034554414|1|0|False|1|1
19253|1-benzyl-3-[2-(diethylamino)ethyl]-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione|C=CCC1(CC=C)C(=O)N(CCN(CC)CC)C(=O)N(Cc2ccccc2)C1=O|29|397.51900000000006|3.4578000000000024|60.93000000000001|4|0|0.4347826086956521|11|2|1|29|0|0.4237982559463435|0.3548428997672872|2.813013383059687|-0.7195415241761308|1|0|False|1|1
19256|(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium;sulfate|CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1|24|318.40000000000003|3.4800000000000013|55.06|3|1|0.2|2|4|2|24|0|0.2663613341463539|0.5382817479749845|2.874654877568613|-0.3191955697851082|1|0|False|1|1
19259|4-phenylpiperidine-4-carboxylic acid|O=C(O)C1(c2ccccc2)CCNCC1|15|205.25699999999995|1.3924|49.33|2|2|0.4166666666666667|2|2|1|15|0|0.7667668510985939|0.2654719741478225|2.182497340628604|0.2627244015525666|1|0|False|1|1
19263|[3-[(2-chlorophenoxy)methyl]oxetan-3-yl]methyl-diethyl-methylazanium;bromide|CC[N+](C)(CC)CC1(COc2ccccc2Cl)COC1|20|298.8340000000001|3.2218000000000018|18.46|2|0|0.625|7|2|1|20|0|0.7197111893308973|0.23093770347679|2.943490620566262|-0.2627995524363999|1|0|False|1|1
19264|[3-[(2-chlorophenoxy)methyl]oxetan-3-yl]methyl-diethyl-methylazanium|CC[N+](C)(CC)CC1(COc2ccccc2Cl)COC1|20|298.8340000000001|3.2218000000000018|18.46|2|0|0.625|7|2|1|20|0|0.7197111893308973|0.23093770347679|2.943490620566262|-0.2627995524363999|1|0|False|1|1
19271|5-(2-amino-2-carboxyethyl)-2-methoxybenzoic acid;hydrochloride|COc1ccc(CC(N)C(=O)O)cc1C(=O)O|17|239.227|0.3478|109.85|4|3|0.2727272727272727|5|1|1|17|2|0.6833749790030447|0.4123708300709085|2.2844434989137614|0.3312524799906|1|0|False|1|1
19272|5-(2-amino-2-carboxyethyl)-2-methoxybenzoic acid|COc1ccc(CC(N)C(=O)O)cc1C(=O)O|17|239.227|0.3478|109.85|4|3|0.2727272727272727|5|1|1|17|2|0.6833749790030447|0.4123708300709085|2.2844434989137614|0.3312524799906|1|0|False|1|1
19276|2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine|Clc1ccc2c(c1)C(c1ccccc1)=Nc1ccc(Cl)cc1C(c1ccccc1)=N2|30|427.3340000000002|7.645000000000006|24.72|2|0|0.0|2|5|4|30|0|0.2765345171018692|0.3152463196918111|2.231348623504438|-0.3697961309023367|0|0|False|1|1
19281|N-(4-nitrophenyl)aziridine-1-carboxamide|O=C(Nc1ccc([N+](=O)[O-])cc1)N1CC1|15|207.189|1.4423|75.25|3|1|0.2222222222222222|2|2|1|15|0|0.4526174870131728|0.3445278323850183|1.6205541319371246|-2.379340317732068|1|0|False|1|1
19282|N-naphthalen-1-ylazirine-1-carboxamide|O=C(Nc1cccc2ccccc12)N1C=C1|16|210.236|3.158500000000002|32.11|1|1|0.0|1|3|2|16|0|0.7699013552389009|0.2652204641368083|2.136456167656025|-1.129849398870956|1|0|False|1|1
19285|N-(2-chloroethyl)-N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride|CN(CCCl)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1|25|353.91700000000014|5.081000000000005|6.25|1|0|0.3181818181818182|5|3|2|25|0|0.536252309950115|0.177765081267243|2.7154413460667524|-0.1498355924722719|0|0|True|1|1
19286|N-(2-chloroethyl)-N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline|CN(CCCl)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1|25|353.91700000000014|5.081000000000005|6.25|1|0|0.3181818181818182|5|3|2|25|0|0.536252309950115|0.177765081267243|2.7154413460667524|-0.1498355924722719|0|0|True|1|1
19289|N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide|CC(=O)Nc1nnc(-c2ccncc2)s1|15|220.25700000000003|1.5584999999999998|67.77000000000001|5|1|0.1111111111111111|2|2|2|15|0|0.8334825723857973|0.5911204917728441|2.098744210038264|-2.3417545148275867|1|0|False|1|1
19291|1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane|c1ccc2c(c1)OCC(CN1CCCCCC1)O2|18|247.33799999999988|2.702400000000001|21.700000000000003|3|0|0.6|2|3|1|18|2|0.8017620445386184|0.2351613305439453|2.424051830244606|-0.5994507600098999|1|0|False|1|1
19300|2-[[(2-chlorophenyl)diazenyl]methyl]propanedinitrile|N#CC(C#N)CN=Nc1ccccc1Cl|15|218.64700000000005|3.087060000000001|72.3|4|0|0.2|3|1|1|15|0|0.7315819352024423|0.3740796028744232|3.292422129792927|-1.0852065714326729|1|0|True|1|1
19301|2-[[(3-chlorophenyl)diazenyl]methyl]propanedinitrile|N#CC(C#N)CN=Nc1cccc(Cl)c1|15|218.64700000000005|3.087060000000002|72.3|4|0|0.2|3|1|1|15|0|0.7315819352024423|0.3740796028744232|3.298204547375345|-1.1892359331740066|1|0|True|1|1
19302|2-[[(4-chlorophenyl)diazenyl]methyl]propanedinitrile|N#CC(C#N)CN=Nc1ccc(Cl)cc1|15|218.64700000000005|3.087060000000001|72.3|4|0|0.2|3|1|1|15|0|0.7315819352024423|0.3740796028744232|3.1942463056171047|-1.0340886883456066|1|0|True|1|1
19304|2-[2-[(2-methylphenyl)diazenyl]ethyl]propanedinitrile|Cc1ccccc1N=NCCC(C#N)C#N|16|212.256|3.1321800000000017|72.3|4|0|0.3333333333333333|4|1|1|16|0|0.7189381846734118|0.3920947941088318|3.253942321502179|-0.7373948056488062|1|0|True|1|1
19305|2-[2-[(3-methylphenyl)diazenyl]ethyl]propanedinitrile|Cc1cccc(N=NCCC(C#N)C#N)c1|16|212.25600000000003|3.1321800000000017|72.3|4|0|0.3333333333333333|4|1|1|16|0|0.7189381846734118|0.3920947941088318|3.287545398425255|-0.9120256241796189|1|0|True|1|1
19306|2-[2-[(4-methylphenyl)diazenyl]ethyl]propanedinitrile|Cc1ccc(N=NCCC(C#N)C#N)cc1|16|212.25600000000009|3.1321800000000017|72.3|4|0|0.3333333333333333|4|1|1|16|0|0.7189381846734118|0.3920947941088318|3.196176167656024|-0.7471984202129938|1|0|True|1|1
19307|1-cyclohexyl-2-phenyl-1,2,4-triazolidine-3,5-dione|O=c1[nH]c(=O)n(C2CCCCC2)n1-c1ccccc1|19|259.309|1.8325|59.79|4|1|0.4285714285714285|2|3|2|19|0|0.8940937320319656|0.5866081715688786|2.424611181286755|-0.5312408287608685|1|0|False|1|1
19320|2-(8-methyl-8-phenyl-1,4-dioxaspiro[4.5]decan-3-yl)piperidine|CC1(c2ccccc2)CCC2(CC1)OCC(C1CCCCN1)O2|23|315.457|3.772100000000002|30.49|3|1|0.7|2|4|1|23|4|0.9009131159683036|0.3281622947578222|3.9806691060842176|0.9952387958068304|1|0|False|1|1
19321|2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidin-1-ium;chloride|c1ccc(CC2(Cc3ccccc3)OCC(C3CCCC[NH2+]3)O2)cc1|25|338.4710000000001|2.6994|35.07|2|1|0.4545454545454545|5|4|2|25|4|0.909665519330082|0.4642371306798775|3.9456098965577135|0.3095964567953359|1|0|False|1|1
19322|2-(2,2-dibenzyl-1,3-dioxolan-4-yl)piperidine|c1ccc(CC2(Cc3ccccc3)OCC(C3CCCCN3)O2)cc1|25|337.4630000000001|3.725600000000002|30.49|3|1|0.4545454545454545|5|4|2|25|4|0.9017770205694704|0.55283015274356|3.237015435019252|0.5703143352985759|1|0|False|1|1
19324|2-(2-ethyl-2-phenyl-1,3-dioxolan-4-yl)piperidine|CCC1(c2ccccc2)OCC(C2CCCCN2)O1|19|261.3649999999999|2.8069000000000006|30.49|3|1|0.625|3|3|1|19|6|0.9072863538720756|0.3325552385727619|3.611265799648949|0.8905290891060053|1|0|False|1|1
19326|2-(2-benzhydryl-2-methyl-1,3-dioxolan-4-yl)piperidine|CC1(C(c2ccccc2)c2ccccc2)OCC(C2CCCCN2)O1|25|337.46300000000014|4.092200000000003|30.49|3|1|0.4545454545454545|4|4|2|25|6|0.9113023289083508|0.539998520414131|3.590149062007044|0.589871812069904|1|0|False|1|1
19328|2-(2-benzyl-2-phenyl-1,3-dioxolan-4-yl)piperidine|c1ccc(CC2(c3ccccc3)OCC(C3CCCCN3)O2)cc1|24|323.436|3.6396000000000015|30.49|3|1|0.4285714285714285|4|4|2|24|6|0.9316767280485004|0.5317743055923505|3.4307947150595046|0.6675292953108292|1|0|False|1|1
19330|2-[2-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidin-4-yl]-N,N-diethylethanamine|CCN(CC)CCC1CCNC(C2COC(c3ccccc3)(c3ccccc3)O2)C1|30|408.5860000000001|4.403200000000003|33.730000000000004|4|1|0.5384615384615384|8|4|2|30|6|0.7018173335617193|0.6798211091455588|3.7257642654859993|0.3941371424492434|1|1|False|1|1
19333|diethyl-[2-[2-(4-methoxyphenyl)-2-phenylacetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C(c1ccccc1)c1ccc(OC)cc1|25|342.4590000000001|2.295000000000001|39.97|3|1|0.3809523809523809|9|2|2|25|2|0.7110073339208516|0.5084674044362181|3.363748239923737|-0.3476067326367441|1|0|False|1|1
19337|3-(1-methylpyrrolidin-3-yl)-1H-indole|CN1CCC(c2c[nH]c3ccccc23)C1|15|200.285|2.5870000000000006|19.03|1|1|0.3846153846153846|1|3|2|15|2|0.749322128304519|0.2322545127526437|2.501849476436563|-0.4438392358041932|1|0|False|1|1
19338|3-(1-ethylpyrrolidin-3-yl)-1H-indole|CCN1CCC(c2c[nH]c3ccccc23)C1|16|214.312|2.977100000000001|19.03|1|1|0.4285714285714285|2|3|2|16|2|0.813950572351079|0.2537992497266796|2.464009320408444|-0.9403159064886812|1|0|False|1|1
19340|4-[2-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethyl]morpholine|c1ccc2c(C3CCN(CCN4CCOCC4)C3)c[nH]c2c1|22|299.4179999999999|2.2894000000000005|31.5|3|1|0.5555555555555556|4|4|2|22|2|0.9397277016189888|0.5170251900763885|2.614516637896326|-1.114677208413368|1|0|False|1|1
19341|6-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12|17|265.578|3.1433|71.82|3|1|0.125|1|2|2|17|0|0.6357850754708174|0.4917426339886021|2.638278889532865|-1.6582756755917063|1|0|False|1|1
19342|6-fluoro-2-(trifluoromethyl)-1H-benzimidazole|Fc1ccc2nc(C(F)(F)F)[nH]c2c1|14|204.126|2.720800000000001|28.68|1|1|0.125|0|2|2|14|0|0.6564075770270649|0.2451267617682557|2.2363652010767527|-1.8003318143062932|1|0|False|1|1
19343|6-bromo-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2ccc(Br)cc2[nH]1|14|265.032|3.3442000000000007|28.68|1|1|0.125|0|2|2|14|0|0.7769910941959192|0.2622693935237423|2.308970059376348|-1.353069865821293|1|0|False|1|1
19344|2-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile|N#Cc1ccc2nc(C(F)(F)F)[nH]c2c1|15|211.146|2.45338|52.47|2|1|0.1111111111111111|0|2|2|15|0|0.7271065554220412|0.3432246337028538|2.4168700794042905|-1.837868805532207|1|0|False|1|1
19345|2-(trifluoromethyl)-3H-benzimidazol-5-amine|Nc1ccc2nc(C(F)(F)F)[nH]c2c1|14|201.151|2.1639|54.7|2|2|0.125|0|2|2|14|0|0.6414783382490961|0.3462710039875749|2.3671129743561057|-1.293750084556557|1|0|False|1|1
19346|6-tert-butyl-2-(trifluoromethyl)-1H-benzimidazole|CC(C)(C)c1ccc2nc(C(F)(F)F)[nH]c2c1|17|242.244|3.879200000000002|28.68|1|1|0.4166666666666667|0|2|2|17|0|0.7457548260436856|0.2567180010233696|2.322217351071325|-1.4085113242742295|1|0|False|1|1
19347|N-(9H-fluoren-2-yl)-N-hydroxybenzamide|O=C(c1ccccc1)N(O)c1ccc2c(c1)Cc1ccccc1-2|23|301.345|4.293800000000003|40.540000000000006|2|1|0.05|2|4|3|23|0|0.4429330952858189|0.4404491669280023|2.175260324064535|-0.4323416784952565|1|0|False|1|1
19348|[2-(3,4-dichlorophenyl)-2-hydroxyethyl]azanium;chloride|[NH3+]CC(O)c1ccc(Cl)c(Cl)c1|12|207.08|1.2687000000000002|47.870000000000005|1|2|0.25|2|1|1|12|2|0.7531278261946872|0.2194664839509476|3.3206999207887344|-0.763054565749425|1|0|False|1|1
19349|2-amino-1-(3,4-dichlorophenyl)ethanol|NCC(O)c1ccc(Cl)c(Cl)c1|12|206.072|1.9855|46.25|2|2|0.25|2|1|1|12|2|0.7765682029096079|0.2639505001533028|2.4419061707887355|-0.3663594743744666|1|0|False|1|1
19350|2,3,5-trimethylphenanthrene|Cc1cc2ccc3cccc(C)c3c2cc1C|17|220.315|4.918260000000004|0.0|0|0|0.1764705882352941|0|3|3|17|0|0.471699273640577|0.2555996806659703|1.890952158763632|0.0148391302858117|1|0|False|1|1
19351|2-ethylphenanthrene|CCc1ccc2c(ccc3ccccc32)c1|16|206.288|4.555400000000003|0.0|0|0|0.125|1|3|3|16|0|0.5120669663475688|0.2628394880086627|1.5592954475250913|-0.3045052946725124|1|0|False|1|1
19352|9-ethylphenanthrene|CCc1cc2ccccc2c2ccccc12|16|206.288|4.555400000000003|0.0|0|0|0.125|1|3|3|16|0|0.5120669663475688|0.2628394880086627|1.577492828867152|-0.2076090714562249|1|0|False|1|1
19356|2-phenyldiazenylbenzoic acid|O=C(O)c1ccccc1N=Nc1ccccc1|17|226.235|3.800200000000002|62.02|3|1|0.0|3|2|2|17|0|0.8087964497357458|0.5398017648323978|1.9688916995799608|-0.700053895896047|1|0|True|1|1
19375|2-anilino-2-phenylacetic acid|O=C(O)C(Nc1ccccc1)c1ccccc1|17|227.263|2.924400000000001|49.33|2|2|0.0714285714285714|4|2|2|17|2|0.8438671559659956|0.4461606618662643|1.9806289934192536|-0.7298768503988822|1|0|False|1|1
19383|4-[[2-oxo-2-(4-phenylphenyl)ethylidene]amino]benzoic acid|O=C(O)c1ccc(N=CC(=O)c2ccc(-c3ccccc3)cc2)cc1|25|329.355|4.637000000000003|66.72999999999999|3|1|0.0|5|3|3|25|0|0.5476757471938651|0.7238287854070468|2.001941620792028|-0.4052304953523999|1|0|False|1|1
19387|5-bromo-2-(9-chloro-3-hydroxybenzo[g][1]benzothiol-2-yl)indol-3-one|O=C1C(c2sc3c(ccc4cccc(Cl)c43)c2O)=Nc2ccc(Br)cc21|26|442.7210000000001|6.493100000000003|49.66|4|1|0.0|1|5|4|26|0|0.3659670979716122|0.606445765500699|2.925212649546822|-0.3359059824428192|0|0|True|1|1
19389|2-amino-4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid|NC(CCc1ccc(N(CCCl)CCCl)cc1)C(=O)O|20|319.232|2.3151|66.56|3|2|0.5|9|1|1|20|2|0.685635974284129|0.3987765126431398|2.802797327849257|0.03231960992831|1|0|True|1|1
19390|2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide|NC(=O)C(=Cc1ccc([N+](=O)[O-])o1)c1ccco1|18|248.194|1.8067|112.51|5|1|0.0|4|2|2|18|0|0.5032004884930001|0.6646933939720969|2.784443118299608|-1.3111622915945|1|0|False|1|1
19391|but-2-enedioic acid;1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine|CN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C|23|327.49700000000007|3.781100000000003|9.72|4|0|0.3684210526315789|5|3|2|23|2|0.826193972060926|0.4111797315305477|2.894185802473075|-1.0363731656692958|1|0|True|1|1
19392|1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine|CN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C|23|327.49700000000007|3.781100000000003|9.72|4|0|0.3684210526315789|5|3|2|23|2|0.826193972060926|0.4111797315305477|2.894185802473075|-1.0363731656692958|1|0|True|1|1
19394|4-chloro-N-methyl-3-(methylsulfamoyl)benzamide|CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1|16|262.718|0.6077000000000001|75.27|3|2|0.2222222222222222|3|1|1|16|0|0.8380175375468972|0.3922354632570093|1.9126495742494305|-2.2556119454776256|1|0|False|1|1
19396|3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine|CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21|23|330.4530000000001|3.1686000000000014|40.620000000000005|4|0|0.3333333333333333|4|3|2|23|2|0.8632610192638074|0.5590785629099866|2.930786113123963|-1.0406399546664045|1|0|True|1|1
19397|N-(1H-benzimidazol-2-ylmethyl)-2-chloro-N-(2-chloroethyl)ethanamine|ClCCN(CCCl)Cc1nc2ccccc2[nH]1|17|272.17900000000003|2.842500000000001|31.92|2|1|0.4166666666666667|6|2|2|17|0|0.819889128890591|0.4268368534788228|2.399281024540713|-1.5828717561601884|1|0|False|1|1
19400|N-[2-(diethylamino)ethyl]benzamide|CCN(CC)CCNC(=O)c1ccccc1|16|220.31600000000003|1.7581999999999998|32.34|2|1|0.4615384615384615|6|1|1|16|0|0.7919686719488815|0.2831003470686425|1.5727546291944847|-1.5252290485492377|1|0|False|1|1
19402|2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione|O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1|27|374.8230000000001|4.736400000000003|51.21|3|0|0.0869565217391304|4|4|3|27|2|0.6198069165905769|0.5871558499817283|2.678240021768368|-0.3559530054341482|1|0|True|1|1
19404|7-chloro-N,N-dimethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine|CN(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1|22|313.78800000000007|3.2929000000000013|41.67|3|0|0.1764705882352941|1|3|2|22|0|0.5986019069452396|0.3898243504936065|2.917273233117278|-0.5112525703188591|1|0|False|1|1
19410|1-iodo-4-(isothiocyanatomethyl)benzene|S=C=NCc1ccc(I)cc1|11|275.114|2.894000000000001|12.36|2|0|0.125|2|1|1|11|0|0.4590340783354721|0.1753989044295783|2.759993884684328|-0.687654287769918|1|0|False|1|1
19417|3-(4-chlorophenyl)-2-phenylprop-2-enenitrile|N#CC(=Cc1ccc(Cl)cc1)c1ccccc1|17|239.705|4.404180000000003|23.79|1|0|0.0|2|2|2|17|0|0.5627735436528488|0.2305344270727337|1.7691906006788614|-1.3205242889136528|1|0|False|1|1
19418|2-(4-chlorophenyl)-3-phenylprop-2-enenitrile|N#CC(=Cc1ccccc1)c1ccc(Cl)cc1|17|239.705|4.404180000000002|23.79|1|0|0.0|2|2|2|17|0|0.5627735436528487|0.2305344270727337|1.767738167397857|-1.3536989891198647|1|0|False|1|1
19419|2,3-bis(4-chlorophenyl)prop-2-enenitrile|N#CC(=Cc1ccc(Cl)cc1)c1ccc(Cl)cc1|18|274.15|5.057580000000003|23.79|1|0|0.0|2|2|2|18|0|0.5544452894214348|0.2391766978681287|1.83954302780187|-1.2018700196528391|0|0|False|1|1
19420|2-(4-nitrophenyl)-3-phenylprop-2-enenitrile|N#CC(=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1|19|250.257|3.6589800000000015|66.92999999999999|3|0|0.0|3|2|2|19|0|0.361085192988804|0.4690199446662446|1.9317489435245176|-1.4584820881654528|1|0|False|1|1
19424|2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanedinitrile|COc1cc(C=C(C#N)C#N)ccc1O|15|200.197|1.83136|77.03999999999999|4|1|0.0909090909090909|2|1|1|15|0|0.7385447476148445|0.4003000079628712|2.423847190098476|-0.10332835614832|1|0|True|1|1
19427|5-methylchrysene|Cc1cc2ccccc2c2ccc3ccccc3c12|19|242.321|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.733518174293749|0.0757243705349894|0|0|False|1|1
19428|pentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2,6,8,10,12(20),13,15,17-nonaene|C1=Cc2c3ccccc3cc3c4c(cc1c23)=CCCC=4|20|254.332|3.8316000000000026|0.0|0|0|0.1|0|5|3|20|0|0.4183100067610741|0.2646144394864609|3.154676564622206|0.96704724356798|1|0|False|1|1
19429|5,6-dimethylchrysene|Cc1c(C)c2c3ccccc3ccc2c2ccccc12|20|256.348|5.763040000000004|0.0|0|0|0.1|0|4|4|20|0|0.3506276823536388|0.2349734129231123|1.822960888229634|0.07474312108904|0|0|False|1|1
19430|7-ethylbenzo[a]anthracene|CCc1c2ccccc2cc2c1ccc1ccccc12|20|256.348|5.708600000000004|0.0|0|0|0.1|1|4|4|20|0|0.3021340522417171|0.2451436739309298|1.826187503344503|-0.0704165321656099|0|0|False|1|1
19431|2,3,4,6-tetranitroaniline|Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]|19|273.117|0.9015999999999996|198.58|9|1|0.0|4|1|1|19|0|0.4693397906044326|0.2311276233514286|2.842693174293748|-0.6391034480108789|0|0|False|1|1
19432|2-[2-[(2-chlorophenyl)diazenyl]ethyl]propanedinitrile|N#CC(C#N)CCN=Nc1ccccc1Cl|16|232.67400000000004|3.4771600000000022|72.3|4|0|0.2727272727272727|4|1|1|16|0|0.7457706750843632|0.4010499899097718|3.309514629194487|-0.9700896340473186|1|0|True|1|1
19433|2-[2-[(3-chlorophenyl)diazenyl]ethyl]propanedinitrile|N#CC(C#N)CCN=Nc1cccc(Cl)c1|16|232.67400000000004|3.4771600000000022|72.3|4|0|0.2727272727272727|4|1|1|16|0|0.7457706750843632|0.4010499899097718|3.314911552271409|-1.0676171606798186|1|0|True|1|1
19434|2-[2-[(4-chlorophenyl)diazenyl]ethyl]propanedinitrile|N#CC(C#N)CCN=Nc1ccc(Cl)cc1|16|232.67400000000004|3.4771600000000022|72.3|4|0|0.2727272727272727|4|1|1|16|0|0.7457706750843632|0.4010499899097718|3.2178838599637167|-0.9221666186531938|1|0|True|1|1
19435|2-[phenyl(phenyldiazenyl)methyl]propanedinitrile|N#CC(C#N)C(N=Nc1ccccc1)c1ccccc1|20|260.30000000000007|4.174960000000002|72.3|4|0|0.125|4|2|2|20|2|0.773457768420712|0.5850024056224757|3.1897610413771087|-0.531618153746355|1|0|True|1|1
19436|2-[[(2-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile|Cc1ccccc1N=NC(c1ccccc1)C(C#N)C#N|21|274.32700000000006|4.483380000000004|72.3|4|0|0.1764705882352941|4|2|2|21|2|0.7706366094396756|0.5942338933198401|3.255846691351529|-0.6313196832789475|1|0|True|1|1
19437|2-[[(3-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile|Cc1cccc(N=NC(c2ccccc2)C(C#N)C#N)c1|21|274.32700000000006|4.483380000000004|72.3|4|0|0.1764705882352941|4|2|2|21|2|0.7706366094396756|0.5942338933198401|3.279645922120759|-0.809630301398614|1|0|True|1|1
19438|2-[[(4-methylphenyl)diazenyl]-phenylmethyl]propanedinitrile|Cc1ccc(N=NC(c2ccccc2)C(C#N)C#N)cc1|21|274.32700000000006|4.483380000000004|72.3|4|0|0.1764705882352941|4|2|2|21|2|0.7706366094396756|0.5942338933198401|3.211118999043835|-0.708454293012138|1|0|True|1|1
19439|2-[[(2-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile|N#CC(C#N)C(N=Nc1ccccc1Cl)c1ccccc1|21|294.74500000000006|4.828360000000003|72.3|4|0|0.125|4|2|2|21|2|0.7575908910183067|0.6072770394368237|3.2975259221207587|-0.8086109811063854|1|0|True|1|1
19440|2-[[(3-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile|N#CC(C#N)C(N=Nc1cccc(Cl)c1)c1ccccc1|21|294.74500000000006|4.828360000000003|72.3|4|0|0.125|4|2|2|21|2|0.7575908910183067|0.6072770394368237|3.300170537505375|-0.9281762339701954|1|0|True|1|1
19441|2-[[(4-chlorophenyl)diazenyl]-phenylmethyl]propanedinitrile|N#CC(C#N)C(N=Nc1ccc(Cl)cc1)c1ccccc1|21|294.74500000000006|4.828360000000004|72.3|4|0|0.125|4|2|2|21|2|0.7575908910183066|0.6072770394368237|3.227399768274605|-0.8417633965856236|1|0|True|1|1
19442|2-[(4-chlorophenyl)-[(3-methylphenyl)diazenyl]methyl]propanedinitrile|Cc1cccc(N=NC(c2ccc(Cl)cc2)C(C#N)C#N)c1|22|308.77200000000005|5.136780000000004|72.3|4|0|0.1764705882352941|4|2|2|22|2|0.7336652298477481|0.6162808787443751|3.328795658875348|-1.0340701294202683|0|0|True|1|1
19443|2-[(4-chlorophenyl)-[(4-methylphenyl)diazenyl]methyl]propanedinitrile|Cc1ccc(N=NC(c2ccc(Cl)cc2)C(C#N)C#N)cc1|22|308.77200000000005|5.136780000000004|72.3|4|0|0.1764705882352941|4|2|2|22|2|0.7336652298477481|0.616280878744375|3.2624792817041293|-0.9141957992627228|0|0|True|1|1
19444|2-[(4-chlorophenyl)-[(3-chlorophenyl)diazenyl]methyl]propanedinitrile|N#CC(C#N)C(N=Nc1cccc(Cl)c1)c1ccc(Cl)cc1|22|329.19000000000005|5.481760000000002|72.3|4|0|0.125|4|2|2|22|2|0.6965006197352538|0.6286951995062584|3.348658189892716|-0.9774788638230958|0|0|True|1|1
19445|2-[(4-chlorophenyl)-[(4-chlorophenyl)diazenyl]methyl]propanedinitrile|N#CC(C#N)C(N=Nc1ccc(Cl)cc1)c1ccc(Cl)cc1|22|329.19000000000005|5.481760000000003|72.3|4|0|0.125|4|2|2|22|2|0.6965006197352537|0.6286951995062584|3.278234864830682|-0.7363257547882772|0|0|True|1|1
19446|2-[(3-methylphenyl)diazenyl]-1-phenylbutane-1,3-dione|CC(=O)C(N=Nc1cccc(C)c1)C(=O)c1ccccc1|21|280.327|3.919220000000003|58.86|4|0|0.1764705882352941|5|2|2|21|2|0.4732288393802542|0.5965707312750359|2.792858295002114|-0.4795711303521809|1|0|True|1|1
19447|2-[(3-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione|CC(=O)C(N=Nc1cccc(Cl)c1)C(=O)c1ccccc1|21|300.745|4.264200000000003|58.86|4|0|0.125|5|2|2|21|2|0.4702840654163642|0.6099771209821646|2.8137307852237576|-0.5957238564932761|1|0|True|1|1
19448|2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione|CC(=O)C(N=Nc1ccc(Cl)cc1)C(=O)c1ccccc1|21|300.745|4.264200000000003|58.86|4|0|0.125|5|2|2|21|2|0.4702840654163642|0.6099771209821646|2.7397266131246703|-0.5093110191087048|1|0|True|1|1
19453|4,6-dichloro-N-propan-2-yl-1,3,5-triazin-2-amine|CC(C)Nc1nc(Cl)nc(Cl)n1|12|207.064|1.9987|50.7|4|1|0.5|2|1|1|12|0|0.8050884756629181|0.3799778706163921|2.4552261767924524|-0.8326028152305666|1|0|False|1|1
19459|5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid|O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1|28|430.3720000000001|2.1668000000000003|195.01999999999995|8|2|0.0|6|2|2|28|0|0.296411612971691|0.4640456117077912|2.6022819729370905|-0.5120000428057142|0|0|False|1|1
19464|2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|21|426.345|5.845400000000001|38.67|3|0|0.1818181818181818|1|2|2|21|0|0.5376509464042464|0.4196115510188433|2.7647537852673345|-0.8659407841919095|0|0|False|1|1
19465|2-(2-naphthalen-2-ylethylidene)propanedinitrile|N#CC(C#N)=CCc1ccc2ccccc2c1|17|218.259|3.3558600000000016|47.58|2|0|0.0666666666666666|2|2|2|17|0|0.7254515218006352|0.319363684101718|2.459370506487337|-0.1807738033860941|1|0|False|1|1
19468|1,2,3,5-tetrachloro-4-nitrobenzene|O=[N+]([O-])c1c(Cl)cc(Cl)c(Cl)c1Cl|13|260.891|4.2084|43.14|2|0|0.0|1|1|1|13|0|0.3286067216495468|0.2150679647507949|2.4678761136451897|-0.87417593991|1|0|False|1|1
19472|4,5-dihydro-1H-imidazol-2-yl(5,6,7,8-tetrahydronaphthalen-1-yl)azanium;chloride|c1cc2c(c([NH2+]C3=NCCN3)c1)CCCC2|16|216.308|0.7194999999999994|41.0|2|2|0.4615384615384615|1|3|1|16|0|0.6672781667927279|0.2349524096805844|3.747398475348332|-0.2423752750526374|1|0|False|1|1
19486|(5R,6S)-5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol|OC1c2ccccc2-c2cc3ccc4ccccc4c3cc2C1O|24|312.36800000000005|4.740400000000004|40.46|2|2|0.0909090909090909|0|5|4|24|4|0.4603972435110138|0.3571588700456018|2.958792123711749|0.5138016427786501|1|0|False|1|1
19487|(5R,6R)-5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol|OC1c2ccccc2-c2cc3ccc4ccccc4c3cc2C1O|24|312.36800000000005|4.740400000000004|40.46|2|2|0.0909090909090909|0|5|4|24|4|0.4603972435110138|0.3571588700456018|2.958792123711749|0.5138016427786501|1|0|False|1|1
19492|2-[(3-chlorophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1cccc(Cl)c1|14|204.62000000000003|2.8394600000000016|72.3|4|0|0.1111111111111111|2|1|1|14|0|0.6951307773014944|0.3408253238473432|3.0686557336211315|-1.054172009782364|1|0|True|1|1
19495|2-[(4-nitrophenyl)hydrazinylidene]propanedinitrile|N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1|16|215.172|1.40986|115.11|6|1|0.0|3|1|1|16|0|0.4645021352199161|0.3978397426104878|2.6202281956280533|-1.411308950583|1|0|True|1|1
19496|2-[(4-nitrophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc([N+](=O)[O-])cc1|16|215.17200000000005|2.09426|115.44|6|0|0.1111111111111111|3|1|1|16|0|0.4355149653498675|0.3373627635498568|2.999046377446234|-1.0705922702895625|1|0|True|1|1
19508|N,N-dimethyl-4-[(2-methylphenyl)diazenyl]aniline|Cc1ccccc1N=Nc1ccc(N(C)C)cc1|18|239.32200000000003|4.4764200000000045|27.96|3|0|0.2|3|2|2|18|0|0.7257720205006495|0.3795096391281048|2.1135068287068464|-1.2977215786522722|1|0|True|1|1
19511|naphtho[1,2-b]phenanthrene-5,6-dione|O=C1C(=O)c2cc3c(ccc4ccccc43)cc2-c2ccccc21|24|308.336|5.039000000000003|34.14|2|0|0.0|0|5|4|24|0|0.3367610624869007|0.2818956583082533|2.006117639154853|0.1933079209037375|0|0|True|1|1
19518|benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate|CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1|24|325.476|4.298740000000003|29.1|1|1|0.3809523809523809|7|2|2|24|0|0.7556664734362389|0.3706125438783375|2.3800509440589046|-0.6212856084116166|1|0|False|1|1
19522|disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate|CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12|31|463.4490000000002|2.7274000000000016|188.45|10|2|0.0555555555555555|5|3|3|31|0|0.4262388065833177|0.4195365442355729|3.346339967338661|-0.6661489082432549|0|0|True|1|1
19523|5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid|CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12|31|465.46500000000015|3.4126000000000016|182.79|8|4|0.0555555555555555|5|3|3|31|0|0.3261886897601973|0.3838052801816843|2.81694216514086|-0.6329053806467708|0|0|True|1|1
19527|1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione|CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C|25|341.415|0.6544999999999996|73.85|7|1|0.3888888888888889|6|3|3|25|2|0.7145710878769732|0.7124475910331418|2.734863537865232|-1.149915042100652|1|0|False|1|1
19528|2-(N-acetyl-4-ethoxyanilino)-N,N-dimethylacetamide|CCOc1ccc(N(CC(=O)N(C)C)C(C)=O)cc1|19|264.325|1.5263999999999998|49.85|3|0|0.4285714285714285|5|1|1|19|0|0.8100043980778806|0.3361519690368188|2.041629034022256|-1.543801293009463|1|0|False|1|1
19534|diethyl-[2-[4-(4-methoxyphenoxy)carbonylphenoxy]pentyl]azanium;chloride|CCCC(C[NH+](CC)CC)Oc1ccc(C(=O)Oc2ccc(OC)cc2)cc1|28|386.5120000000001|3.3866000000000014|49.2|4|1|0.4347826086956521|11|2|2|28|2|0.4750911843237368|0.5655698573477059|3.314532426682314|-0.0584662505456178|1|0|False|1|1
19536|2-(N-acetylanilino)-N,N-dimethylacetamide|CC(=O)N(CC(=O)N(C)C)c1ccccc1|16|220.272|1.1277|40.620000000000005|2|0|0.3333333333333333|3|1|1|16|0|0.7657505351073813|0.2279838018633377|1.972540246368009|-1.49782257900905|1|0|False|1|1
19537|diethyl-[2-(phenylcarbamoyloxy)ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)Nc1ccccc1|17|237.32300000000004|1.1597999999999995|42.77|2|2|0.4615384615384615|6|1|1|17|0|0.7794269395894757|0.3098020481239617|3.125097351071325|-0.7978523022665056|1|0|False|1|1
19539|3-phenoxybenzoic acid|O=C(O)c1cccc(Oc2ccccc2)c1|16|214.22|3.177100000000001|46.53|2|1|0.0|3|2|2|16|0|0.8530120030071888|0.4069096801437016|1.3834391107998378|-0.4705898180276812|1|0|False|1|1
19547|diheptyl-(4-methoxynaphthalene-1-carboximidoyl)azanium;chloride|CCCCCCC[NH+](CCCCCCC)C(=N)c1ccc(OC)c2ccccc12|29|397.62700000000007|5.999470000000006|37.52|2|2|0.5769230769230769|14|2|2|29|0|0.2289235602642349|0.3767241634871546|3.075879193995739|0.0643817065204241|0|0|False|1|1
19548|N,N-diheptyl-4-methoxynaphthalene-1-carboximidamide|CCCCCCCN(CCCCCCC)C(=N)c1ccc(OC)c2ccccc12|29|396.6190000000001|7.416570000000008|36.32000000000001|2|1|0.5769230769230769|14|2|2|29|0|0.2048322908728965|0.362603112905556|2.330413948397963|-0.1253737810471965|0|0|False|1|1
19550|dibutyl-(4-pentoxynaphthalene-1-carboximidoyl)azanium;chloride|CCCCCOc1ccc(C(=N)[NH+](CCCC)CCCC)c2ccccc12|27|369.5730000000001|5.219270000000004|37.52|2|2|0.5416666666666666|12|2|2|27|0|0.3003697912259994|0.3697621758836607|3.119606681118741|-0.0969115525835963|0|0|False|1|1
19551|N,N-dibutyl-4-pentoxynaphthalene-1-carboximidamide|CCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12|27|368.5650000000001|6.636370000000007|36.32|2|1|0.5416666666666666|12|2|2|27|0|0.2589703494126802|0.3590461908721081|2.317380307492366|-0.3798392799607443|0|0|False|1|1
19552|(4-butoxynaphthalene-1-carboximidoyl)-dipentylazanium;chloride|CCCCC[NH+](CCCCC)C(=N)c1ccc(OCCCC)c2ccccc12|28|383.6000000000002|5.6093700000000055|37.52|2|2|0.56|13|2|2|28|0|0.2632581247372035|0.3734690732443224|3.1124350446626625|-0.1146787671699428|0|0|False|1|1
19553|4-butoxy-N,N-dipentylnaphthalene-1-carboximidamide|CCCCCN(CCCCC)C(=N)c1ccc(OCCCC)c2ccccc12|28|382.5920000000002|7.026470000000008|36.32000000000001|2|1|0.56|13|2|2|28|0|0.2293018744609078|0.361217743803777|2.339014852354971|-0.3112112364364071|0|0|False|1|1
19554|(4-hexoxynaphthalene-1-carboximidoyl)-dipentylazanium;chloride|CCCCCCOc1ccc(C(=N)[NH+](CCCCC)CCCCC)c2ccccc12|30|411.6540000000002|6.389570000000007|37.52|2|2|0.5925925925925926|15|2|2|30|0|0.1988217999516413|0.379210324656388|3.090225911092394|-0.0516732411412366|0|0|False|1|1
19555|4-hexoxy-N,N-dipentylnaphthalene-1-carboximidamide|CCCCCCOc1ccc(C(=N)N(CCCCC)CCCCC)c2ccccc12|30|410.6460000000002|7.806670000000008|36.32|2|1|0.5925925925925926|15|2|2|30|0|0.1845680295813669|0.3630254539789313|2.370765267085238|-0.2351035457899366|0|0|False|1|1
19556|(4-butoxynaphthalene-1-carboximidoyl)-dihexylazanium;chloride|CCCCCC[NH+](CCCCCC)C(=N)c1ccc(OCCCC)c2ccccc12|30|411.6540000000002|6.389570000000007|37.52|2|2|0.5925925925925926|15|2|2|30|0|0.1988217999516413|0.379210324656388|3.09496258372209|-0.0714863598412799|0|0|False|1|1
19557|4-butoxy-N,N-dihexylnaphthalene-1-carboximidamide|CCCCCCN(CCCCCC)C(=N)c1ccc(OCCCC)c2ccccc12|30|410.6460000000002|7.806670000000009|36.32000000000001|2|1|0.5925925925925926|15|2|2|30|0|0.1845680295813669|0.3630254539789313|2.375501939714935|-0.2549166644899799|0|0|False|1|1
19558|(4-methoxynaphthalene-1-carboximidoyl)-dioctylazanium;chloride|CCCCCCCC[NH+](CCCCCCCC)C(=N)c1ccc(OC)c2ccccc12|31|425.681|6.779670000000007|37.52|2|2|0.6071428571428571|16|2|2|31|0|0.1735531322077712|0.380737008185629|3.06605080818321|0.0602280480352354|0|0|False|1|1
19559|4-methoxy-N,N-dioctylnaphthalene-1-carboximidamide|CCCCCCCCN(CCCCCCCC)C(=N)c1ccc(OC)c2ccccc12|31|424.67300000000006|8.196770000000008|36.32000000000001|2|1|0.6071428571428571|16|2|2|31|0|0.1673883466765647|0.3625404979799957|2.3708416465583184|-0.1172851500118935|0|0|False|1|1
19560|(4-heptoxynaphthalene-1-carboximidoyl)-dihexylazanium;chloride|CCCCCCCOc1ccc(C(=N)[NH+](CCCCCC)CCCCCC)c2ccccc12|33|453.7350000000004|7.559870000000008|37.52|2|2|0.6333333333333333|18|2|2|33|0|0.1363353972270673|0.3804123241735844|3.084826470499335|-0.0469756737647606|0|0|False|1|1
19561|4-heptoxy-N,N-dihexylnaphthalene-1-carboximidamide|CCCCCCCOc1ccc(C(=N)N(CCCCCC)CCCCCC)c2ccccc12|33|452.7270000000004|8.976970000000003|36.32|2|1|0.6333333333333333|18|2|2|33|0|0.1390931036726792|0.3594463278568981|2.433525255924435|-0.2137304961726696|0|0|False|1|1
19568|4-chloro-6-(3-oxobut-1-enylamino)-1-N-prop-2-enylbenzene-1,3-disulfonamide|C=CCNS(=O)(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC=CC(C)=O|24|393.8740000000001|0.9663000000000006|135.42999999999998|6|3|0.1538461538461538|8|1|1|24|0|0.4443825441074656|0.4307555544606717|2.980841595198809|-1.363988369958263|1|0|False|1|1
19569|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethylethanamine|CCNC(C)C1COc2ccccc2O1|15|207.273|1.8244|30.49|3|1|0.5|3|2|1|15|4|0.8198104021128314|0.3101998396523926|2.991667020687672|0.3450516614909466|1|0|False|1|1
19579|disodium;4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonate|Cc1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3ccc(S(=O)(=O)[O-])cc23)c(C)c1|29|434.4510000000002|3.3858400000000017|159.35|9|1|0.1111111111111111|4|3|3|29|0|0.4862629641478622|0.4955130869418152|3.4359779392727043|-0.7252291643822999|1|0|True|1|1
19580|4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid|Cc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)c(C)c1|29|436.4670000000002|4.071040000000002|153.69|7|3|0.1111111111111111|4|3|3|29|0|0.4112397351789666|0.6016972640422139|2.8688678801011065|-0.7115367195577482|1|0|True|1|1
19584|6-iodo-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2ccc(I)cc2[nH]1|14|312.032|3.1863|28.68|1|1|0.125|0|2|2|14|0|0.7437654726106301|0.2758988050320609|2.511983824558534|-1.8526066013240787|1|0|False|1|1
19587|1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea|C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1|16|236.70200000000003|2.825400000000001|32.34|1|1|0.25|2|1|1|16|2|0.7872679057274545|0.2069758184898566|2.8254436750691223|-1.4185284260354565|1|0|False|1|1
19590|2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol|Cc1cc(N(CCO)CCO)ccc1N=Nc1ccc([N+](=O)[O-])cc1Cl|26|378.81600000000014|3.763020000000002|111.56|7|2|0.2941176470588235|8|2|2|26|0|0.4123141794133252|0.6495522977020065|2.727275643309815|-1.4417907050856853|1|0|True|1|1
19592|2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid|CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O|23|310.39300000000003|4.396800000000003|46.53|2|1|0.35|4|3|2|23|2|0.9103234511517708|0.4773347128232326|2.560512666378399|0.0742898857240739|1|0|False|1|1
19593|2-[N-(2-hydroxyethyl)-3-methyl-4-phenyldiazenylanilino]ethanol|Cc1cc(N(CCO)CCO)ccc1N=Nc1ccccc1|22|299.374|3.201420000000001|68.42|5|2|0.2941176470588235|7|2|2|22|0|0.7713984866328484|0.7820965715232882|2.443094785758184|-1.121555898597132|1|0|True|1|1
19594|2-[4-(butylamino)benzoyl]oxyethyl-methyl-(2-methylsulfanylethyl)azanium;bromide|CCCCNc1ccc(C(=O)OCC[NH+](C)CCSC)cc1|22|325.49799999999993|1.9331|42.77|4|2|0.5882352941176471|11|1|1|22|2|0.4819033650855359|0.3649673321816495|3.5451663784783243|-0.7682128994771865|1|0|False|1|1
19596|4-amino-N-(6-methoxy-2-methylpyrimidin-4-yl)benzenesulfonamide|COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1|20|294.33600000000007|1.17662|107.2|6|2|0.1666666666666666|4|2|2|20|0|0.819763337617683|0.6616292702386525|2.1873748163704594|-1.692493916184025|1|0|False|1|1
19597|2,4,5-trichlorobenzenethiol|Sc1cc(Cl)c(Cl)cc1Cl|10|213.516|3.9355|0.0|1|1|0.0|0|1|1|10|0|0.4898159833600287|0.2159896219600953|2.525022621113383|-1.01720713532161|1|0|False|1|1
19606|2-[(2-chloro-4-nitrophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc([N+](=O)[O-])cc1Cl|17|249.617|2.7476600000000007|115.44|6|0|0.1111111111111111|3|1|1|17|0|0.4649467885318007|0.3523993210910205|3.157740160435873|-1.366780666816|1|0|True|1|1
19607|1-(4-fluorophenyl)-4-(4-piperidin-1-yl-4-propanoylpiperidin-1-yl)butan-1-one|CCC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1|28|388.5270000000001|4.088200000000004|40.620000000000005|4|0|0.6521739130434783|8|3|1|28|0|0.629189850109134|0.417175399618564|2.559412736970355|-0.7041190991688178|1|0|False|1|1
19611|1-ethyl-2,6-bis[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;iodide|CC[n+]1c(C=Cc2ccc(N3CCCC3)cc2)cccc1C=Cc1ccc(N2CCCC2)cc1|34|450.6500000000002|6.535200000000008|10.36|2|0|0.3225806451612903|7|5|3|34|0|0.3786316168601942|0.3536616784073061|2.6720970101686365|-0.4357361733238823|0|0|True|1|1
19612|1-ethyl-2,6-bis[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium|CC[n+]1c(C=Cc2ccc(N3CCCC3)cc2)cccc1C=Cc1ccc(N2CCCC2)cc1|34|450.6500000000002|6.535200000000008|10.36|2|0|0.3225806451612903|7|5|3|34|0|0.3786316168601942|0.3536616784073061|2.6720970101686365|-0.4357361733238823|0|0|True|1|1
19615|8-chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole|CN1CCc2[nH]c3ccc(Cl)cc3c2C1|15|220.703|2.8092000000000006|19.03|1|1|0.3333333333333333|0|3|2|15|0|0.7236003567176144|0.2276662474660025|2.2125917950114307|-1.07026408437098|1|0|True|1|1
19616|N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide|CC(=O)Nc1c(CCl)cccc1C(C)(C)C|16|239.746|3.681300000000002|29.1|1|1|0.4615384615384615|2|1|1|16|0|0.7841333883361656|0.2034991039199776|2.306948475348332|-0.8318558720499938|1|0|False|1|1
19619|2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide|CN(C)c1ccc(C=C(C#N)C(N)=O)cc1|16|215.256|1.14488|70.12|3|1|0.1666666666666666|3|1|1|16|0|0.6069047009906693|0.371623521769996|2.1957144860817834|-0.9569887598801436|1|0|True|1|1
19620|3-[[4-[bis(2-cyanoethyl)amino]-6-phenyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile|N#CCCN(CCC#N)c1nc(-c2ccccc2)nc(N(CCC#N)CCC#N)n1|30|399.4620000000003|2.806120000000001|140.31|9|0|0.3809523809523809|11|2|2|30|0|0.5572740110751783|0.2993863065966162|2.997707843113861|-0.8496671552348699|1|0|False|1|1
19625|4-[(3-chlorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2cccc(Cl)c2)cc1|18|259.74|4.821400000000003|27.96|3|0|0.1428571428571428|3|2|2|18|0|0.7263518288612854|0.387799863651141|2.166692349068839|-1.456250191178717|1|0|True|1|1
19626|1-[3-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone|CC(=O)c1cccc(N=Nc2ccc(N(C)C)cc2)c1|20|267.332|4.370600000000003|45.03|4|0|0.1875|4|2|2|20|0|0.6095510249465695|0.53942574768044|2.190663322863964|-1.0647835382344|1|0|True|1|1
19627|5-(4-fluorophenyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(c2ccc(F)cc2)C(=O)NC(=O)NC1=O|19|262.24|1.0055999999999996|75.27000000000001|3|2|0.1538461538461538|3|2|1|19|0|0.6301433755447137|0.3958133975789804|2.708114328139901|-0.2203289026986263|1|0|False|1|1
19631|N-[3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide|CCN(CC)CCNC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)NC(=O)c1ccccc1|33|455.5550000000002|2.9413|89.13000000000002|6|2|0.36|12|2|2|33|0|0.478617397358914|0.6072659474722113|2.303239205933238|-0.9885296912783788|1|0|False|1|1
19632|N-[3-[2-(diethylamino)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide|CCN(CC)CCNC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccccc1|29|395.5030000000001|2.9241|70.67000000000002|4|2|0.3043478260869565|10|2|2|29|0|0.6070776614977134|0.6331918842591928|2.098836028463065|-1.2960336484617516|1|0|False|1|1
19634|2-N,2-N,4-N-triethyl-6-fluoro-1,3,5-triazine-2,4-diamine|CCNc1nc(F)nc(N(CC)CC)n1|15|213.26|1.2886999999999995|53.940000000000005|5|1|0.6666666666666666|5|1|1|15|0|0.7983212315270245|0.4636632361434425|2.6399991600797126|-1.4604053789949802|1|0|False|1|1
19637|1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one|O=C(CCCN1CCOCC1)c1ccc(F)cc1|18|251.301|2.1208|29.540000000000003|3|0|0.5|5|2|1|18|0|0.7507140748012625|0.2934018468806348|1.7651654259919134|-1.6094997033111111|1|0|False|1|1
19639|[3-[(2-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium;bromide|C[N+](C)(C)CC1(COc2ccccc2Cl)COC1|18|270.78000000000003|2.4416|18.46|2|0|0.5714285714285714|5|2|1|18|0|0.7654679074003377|0.221090139975789|2.7545755515806114|-0.1258984436325333|1|0|False|1|1
19640|[3-[(2-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium|C[N+](C)(C)CC1(COc2ccccc2Cl)COC1|18|270.78000000000003|2.4416|18.46|2|0|0.5714285714285714|5|2|1|18|0|0.7654679074003377|0.221090139975789|2.7545755515806114|-0.1258984436325333|1|0|False|1|1
19641|[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-diethyl-methylazanium;bromide|CC[N+](C)(CC)CC1(COc2ccc(Cl)cc2)COC1|20|298.8340000000001|3.2218000000000018|18.46|2|0|0.625|7|2|1|20|0|0.7197111893308973|0.23093770347679|2.885528103083745|-0.102520339131865|1|0|False|1|1
19642|[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-diethyl-methylazanium|CC[N+](C)(CC)CC1(COc2ccc(Cl)cc2)COC1|20|298.8340000000001|3.2218000000000018|18.46|2|0|0.625|7|2|1|20|0|0.7197111893308973|0.23093770347679|2.885528103083745|-0.102520339131865|1|0|False|1|1
19644|4-[(4-bromophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc(Br)cc2)cc1|18|304.191|4.930500000000003|27.96|3|0|0.1428571428571428|3|2|2|18|0|0.7388042066894258|0.4066542146725792|2.1539023038199687|-1.0501719807800498|1|0|True|1|1
19646|N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide|O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1|16|255.28000000000003|2.3651|85.13|6|1|0.0|3|2|2|16|0|0.673518309501169|0.6289195533243404|2.368050013809871|-3.147270661372937|1|0|False|1|1
19647|1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azocane|c1ccc2c(c1)OCC(CN1CCCCCCC1)O2|19|261.3649999999999|3.092500000000001|21.700000000000003|3|0|0.625|2|3|1|19|2|0.81629814431124|0.2395311379622555|2.428258897034969|-0.567900720009379|1|0|False|1|1
19655|diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium;bromide|CC[N+](C)(CC)CCN(C)C(=O)C(O)(c1ccccc1)c1ccccc1|26|355.50200000000007|2.867300000000002|40.540000000000006|2|1|0.4090909090909091|8|2|2|26|0|0.739915109472853|0.4770711104575787|2.6312717971559696|-0.2977832808128153|1|0|False|1|1
19656|4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoic acid|CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1|21|314.319|0.3146999999999995|129.64|5|3|0.25|6|1|1|21|0|0.6928112457877313|0.4447930859298726|1.8650875764761263|-1.2045694751218476|1|0|False|1|1
19661|N-ethyl-2-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)ethanamine|CCN(CCc1ccccc1OC)CCN1CCOCC1|21|292.423|1.8918|24.94|4|0|0.6470588235294118|8|2|1|21|0|0.7303954677515566|0.3321967705123037|2.015796962172397|-1.453812714457|1|0|False|1|1
19662|2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid|O=C(O)Cn1c(=O)sc2cccc(Cl)c21|15|243.671|1.8010000000000004|59.3|4|1|0.1111111111111111|2|2|2|15|0|0.8750780673039725|0.5752823742333181|2.279833681655699|-1.78659329246222|1|0|False|1|1
19663|2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4,5-trichlorophenoxy)acetic acid|O=C(O)COc1cc(Cl)c(Cl)cc1Cl|14|255.484|3.1102000000000007|46.53|2|1|0.125|3|1|1|14|0|0.8442550207983773|0.3003569667628127|1.831146282157836|-1.0773433130017642|1|0|False|1|1
19667|benzyl-dimethyl-(2-phenoxyethyl)azanium|C[N+](C)(CCOc1ccccc1)Cc1ccccc1|19|256.369|3.3420000000000023|9.23|1|0|0.2941176470588235|6|2|2|19|0|0.7202679755446405|0.2214570923638381|1.9591714610070348|-0.2518146668928367|1|0|False|1|1
19669|7-methoxy-2,3-dimethyl-8-(morpholin-4-ylmethyl)chromen-4-one|COc1ccc2c(=O)c(C)c(C)oc2c1CN1CCOCC1|22|303.35800000000006|2.2506400000000006|51.91|5|0|0.4705882352941176|3|3|2|22|0|0.8702584944011502|0.563909911983645|2.349701520958469|-0.4520131570188361|1|0|False|1|1
19672|N,N-diethyl-2-(2-methoxy-4-propylphenoxy)acetamide|CCCc1ccc(OCC(=O)N(CC)CC)c(OC)c1|20|279.37999999999994|2.8949000000000016|38.77|3|0|0.5625|8|1|1|20|0|0.734198252301479|0.3176293778651782|1.862639711475353|-0.9965297671206754|1|0|False|1|1
19673|phenyl-[3-(piperidin-1-ium-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;chloride|O=C(c1ccccc1)c1ccc2c(c1)OC(C[NH+]1CCCCC1)CO2|25|338.4270000000002|2.1262|39.97|3|1|0.3809523809523809|4|4|2|25|2|0.8684103546610272|0.570061510727946|3.668207321649016|-0.072961359650632|1|0|False|1|1
19674|phenyl-[3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone|O=C(c1ccccc1)c1ccc2c(c1)OC(CN1CCCCC1)CO2|25|337.4190000000002|3.543300000000002|38.77|4|0|0.3809523809523809|4|4|2|25|2|0.8000744390559449|0.5573647784853605|2.525914598156291|-0.5150034555553119|1|0|False|1|1
19675|1-[10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]phenothiazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2|29|410.5830000000001|4.976400000000005|43.78|5|1|0.4583333333333333|7|4|2|29|0|0.6525728569553443|0.7802130147922096|2.406392394048698|-0.8454245806753552|1|1|False|1|1
19676|2-(2-bromoethyl)-6-chloro-1,3-dioxoisoindole-5-sulfonamide|NS(=O)(=O)c1cc2c(cc1Cl)C(=O)N(CCBr)C2=O|19|367.60800000000006|0.9783000000000006|97.54|4|1|0.2|3|2|1|19|0|0.6358005334483354|0.4932378141815378|2.489916943524518|-1.411532208597774|1|0|False|1|1
19677|dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium;chloride|CCCC[NH+](CCCC)CCCOC(=O)c1cc(F)ccc1OCC|25|354.48600000000005|3.256400000000002|39.97|3|1|0.65|13|1|1|25|0|0.4365664831037548|0.3163807558214537|3.223112554857961|-0.8082247824311121|1|0|False|1|1
19679|dibutyl-[3-(4-ethoxy-3-fluorobenzoyl)oxypropyl]azanium;chloride|CCCC[NH+](CCCC)CCCOC(=O)c1ccc(OCC)c(F)c1|25|354.48600000000005|3.256400000000001|39.97|3|1|0.65|13|1|1|25|0|0.4365664831037548|0.3163807558214537|3.206301346066752|-0.803158912701832|1|0|False|1|1
19681|2-(2-ethoxy-5-fluorobenzoyl)oxyethyl-diethylazanium;chloride|CCOc1ccc(F)cc1C(=O)OCC[NH+](CC)CC|20|284.351|1.3058999999999998|39.97|3|1|0.5333333333333333|8|1|1|20|0|0.7316633898137265|0.3750141863321784|3.160517753433396|-1.0594189501985398|1|0|False|1|1
19686|(6aS)-10-fluoro-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|CN1CCc2cccc3c2C1Cc1ccc(F)cc1-3|19|253.32|3.5778000000000025|3.24|1|0|0.2941176470588235|0|4|2|19|2|0.693390784074988|0.2667974853264978|2.727236489968352|0.2886317851281105|1|0|False|1|1
19687|2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol|OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1|31|451.55800000000016|4.698200000000004|29.950000000000003|5|1|0.4782608695652174|6|4|2|31|0|0.6880555398652802|0.7246233727830873|2.459779070931696|-1.3381119665059749|1|1|False|1|1
19689|4-[(3-ethoxyphenyl)diazenyl]-N,N-dimethylaniline|CCOc1cccc(N=Nc2ccc(N(C)C)cc2)c1|20|269.348|4.566700000000004|37.190000000000005|4|0|0.25|5|2|2|20|0|0.745650885955853|0.5274078144595202|2.166525511990628|-1.360209127768195|1|0|True|1|1
19690|N,N-dimethyl-4-[(3-nitrophenyl)diazenyl]aniline|CN(C)c1ccc(N=Nc2cccc([N+](=O)[O-])c2)cc1|20|270.292|4.076200000000004|71.1|5|0|0.1428571428571428|4|2|2|20|0|0.4771846266405664|0.6123282490974519|2.2909193668200096|-1.5399009395639405|1|0|True|1|1
19696|4-chloro-N,6-diphenyl-1,3,5-triazin-2-amine|Clc1nc(Nc2ccccc2)nc(-c2ccccc2)n1|20|282.73400000000004|3.9356000000000018|50.7|4|1|0.0|3|3|3|20|0|0.7904963744612046|0.701927170185207|1.7982135789637963|-1.33904462469969|1|0|False|1|1
19697|4-chloro-6-phenyl-1,3,5-triazin-2-amine|Nc1nc(Cl)nc(-c2ccccc2)n1|14|206.636|1.7741999999999998|64.69|4|1|0.0|1|2|2|14|0|0.7725694505393602|0.522764082283351|1.9340586626152143|-1.1940813076336287|1|0|False|1|1
19698|2-chloro-4,6-diphenyl-1,3,5-triazine|Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1|19|267.719|3.8590000000000018|38.67|3|0|0.0|2|3|3|19|0|0.7076454585823208|0.4306230428157575|1.7388514160519897|-0.7710836651285842|1|0|False|1|1
19703|4-oxo-N-(4-sulfamoylphenyl)chromene-2-carboxamide|NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1|24|344.348|1.6927000000000003|119.46999999999998|5|2|0.0|3|3|3|24|0|0.7490884504561636|0.7625638388382288|1.9452672471587904|-1.335117079984596|1|0|False|1|1
19704|1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine;hydrochloride|CCC(C)(C)c1ccc(OCCCCCCN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1|32|457.1020000000001|7.0974200000000085|15.71|3|0|0.5714285714285714|11|3|2|32|0|0.3352020789116231|0.3212728646948987|2.212470956258997|-1.4554361363203|0|0|False|1|1
19705|1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine|CCC(C)(C)c1ccc(OCCCCCCN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1|32|457.1020000000001|7.0974200000000085|15.71|3|0|0.5714285714285714|11|3|2|32|0|0.3352020789116231|0.3212728646948987|2.212470956258997|-1.4554361363203|0|0|False|1|1
19708|N-diphenoxyphosphorylaniline|O=P(Nc1ccccc1)(Oc1ccccc1)Oc1ccccc1|23|325.30400000000003|5.364600000000004|47.56|3|1|0.0|6|3|3|23|0|0.6194054844755127|0.6785672882444083|2.006297465281527|-0.3201279804187391|0|0|False|1|1
19727|2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl|18|271.76800000000003|1.0037000000000005|56.760000000000005|3|2|0.4615384615384615|6|1|1|18|0|0.5996225313317762|0.4205959903024306|3.4053023961646|-0.6918914404519334|1|0|False|1|1
19728|6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one|COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C|30|413.4260000000003|2.881800000000001|75.69000000000001|8|0|0.4090909090909091|4|5|2|30|4|0.7086818239336454|0.5066897255700222|3.5529000234360035|1.33640808491615|1|0|False|1|1
19729|1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione|CNc1ccc(O)c2c1C(=O)c1c(O)ccc(NC)c1C2=O|22|298.29800000000006|1.9566|98.66|6|4|0.125|2|3|2|22|0|0.5398158407954721|0.4241099911938779|2.55210951103291|0.4624261520734727|1|0|True|1|1
19731|trisodium;4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate|O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1|42|626.6260000000003|4.569900000000004|228.58|13|2|0.0|7|5|5|42|0|0.1876284524968214|0.3290418865320146|3.677436952903271|-0.4874098363456737|0|1|True|1|1
19733|6-chloro-1,3-dioxoisoindole-5-sulfonamide|NS(=O)(=O)c1cc2c(cc1Cl)C(=O)NC2=O|16|260.658|-0.1289999999999995|106.33|4|2|0.0|1|2|1|16|0|0.6860877693843034|0.370519048717379|2.4165671566670124|-1.1457436346365126|1|0|False|1|1
19734|6-chloro-1,3-dioxo-2-prop-2-enylisoindole-5-sulfonamide|C=CCN1C(=O)c2cc(Cl)c(S(N)(=O)=O)cc2C1=O|19|300.723|0.7694000000000002|97.54|4|1|0.0909090909090909|3|2|1|19|0|0.6582463813049332|0.4601718529232471|2.4161252512168243|-1.4162629863274423|1|0|False|1|1
19735|4-bis(3,4-dimethylphenyl)phosphoryl-1,2-dimethylbenzene|Cc1ccc(P(=O)(c2ccc(C)c(C)c2)c2ccc(C)c(C)c2)cc1C|26|362.45300000000015|5.176520000000005|17.07|1|0|0.25|3|3|3|26|0|0.5871213159932248|0.2894684446887883|2.389784223907462|-0.2179385940774538|0|0|False|1|1
19737|N-[3-[2-(diethylamino)ethylamino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-3,5-dimethoxybenzamide|CCN(CC)CCNC(=O)C(=Cc1ccc(OC)cc1OC)NC(=O)c1cc(OC)cc(OC)c1|35|485.5810000000003|2.9499000000000004|98.36|7|2|0.3846153846153846|13|2|2|35|0|0.4210935859366547|0.5345231370276152|2.459493285628344|-1.1327994842172229|1|0|False|1|1
19739|2-hydroxy-N-(2-hydroxyethyl)-6-methyl-3-propan-2-ylbenzamide|Cc1ccc(C(C)C)c(O)c1C(=O)NCCO|17|237.299|1.54612|69.56|3|3|0.4615384615384615|4|1|1|17|0|0.7437420981974451|0.3704954271511235|2.2136450433790174|-0.1685362588671411|1|0|False|1|1
19741|3,3-dimethyl-7-oxo-6-[(2-pyridin-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)Cc3cccnc3)C(=O)N2C1C(=O)O|23|335.38500000000005|0.2557999999999999|99.6|5|2|0.4666666666666667|4|3|1|23|6|0.7656572556440951|0.5199332090260442|3.417734925801563|0.0584865435629391|1|0|False|1|1
19742|7-chloro-N-cyclopropyl-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine|ON1CC(=NC2CC2)N=c2ccc(Cl)cc2=C1c1ccccc1|23|325.79900000000004|2.3818|48.19|3|1|0.2222222222222222|2|4|2|23|0|0.921298709191904|0.5204058139853653|3.0824362764703377|-0.3889796005643521|1|0|False|1|1
19745|N-[3-[2-(diethylamino)ethylamino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide|CCN(CC)CCNC(=O)C(=Cc1ccc(OC)cc1OC)NC(=O)c1ccccc1|31|425.52900000000017|2.9327000000000005|79.9|5|2|0.3333333333333333|11|2|2|31|0|0.5413669122406254|0.6495823725233391|2.239547204928659|-1.261647711612542|1|0|False|1|1
19747|1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-ium-1-yl]butan-1-one;chloride|Cc1ccc(C2(O)CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)cc1|26|356.46100000000007|2.663520000000001|41.74|2|2|0.4090909090909091|6|3|2|26|0|0.7816534719903827|0.5042021517760992|3.23506524829942|-0.3690368223176999|1|0|False|1|1
19750|4-chloro-1-(4-fluorophenyl)butan-1-one|O=C(CCCCl)c1ccc(F)cc1|13|200.64|3.027400000000001|17.07|1|0|0.3|4|1|1|13|0|0.5395059689741313|0.1653936162570319|1.7076628269319016|-1.097489230930377|1|0|False|1|1
19757|3-acetyl-5-[2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-oxadiazol-2-one|CC(=O)n1nc(C=Cc2ccc([N+](=O)[O-])o2)oc1=O|19|265.181|1.168|121.38|8|0|0.1|3|2|2|19|0|0.6024184865395686|0.3789769759057078|3.1837057482582454|-1.0406719924980947|1|0|False|1|1
19768|(9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)-piperidin-1-ylmethanone|CC1NCCc2c(C(=O)N3CCCCC3)[nH]c3cccc1c23|22|297.402|3.000700000000001|48.13|2|2|0.5|1|4|2|22|2|0.8498340634858054|0.3913601206913566|3.056303351183039|-0.1104819467276863|1|0|False|1|1
19769|5-chloro-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene|CC1NCCc2c[nH]c3c(Cl)ccc1c23|15|220.703|3.0280000000000014|27.82|1|2|0.3333333333333333|0|3|2|15|2|0.7019931748267331|0.2512516007885801|3.3876823435694288|0.7282710471245536|1|0|False|1|1
19770|(5-chloro-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol|CC1NCCc2c(CO)[nH]c3c(Cl)ccc1c23|17|250.729|2.5203000000000007|48.05|2|3|0.3846153846153846|1|3|2|17|2|0.7284836207883804|0.3351106139218856|3.628582152759914|0.565909345283712|1|0|False|1|1
19771|5-chloro-9,10-dimethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene|CC1c2ccc(Cl)c3[nH]cc(c23)CCN1C|16|234.73|3.3702000000000014|19.03|1|1|0.3846153846153846|0|3|2|16|2|0.7406797280351357|0.2319385850275752|3.294423853959998|0.4985437065020812|1|0|False|1|1
19776|N-ethyl-2-hydroxy-6-methyl-3-propan-2-ylbenzamide|CCNC(=O)c1c(C)ccc(C(C)C)c1O|16|221.3|2.573720000000001|49.33|2|2|0.4615384615384615|3|1|1|16|0|0.823783499560278|0.2968470233861067|2.162744079743936|-0.4079568413823999|1|0|False|1|1
19777|N-benzyl-2-hydroxy-6-methyl-3-propan-2-ylbenzamide|Cc1ccc(C(C)C)c(O)c1C(=O)NCc1ccccc1|21|283.371|3.7540200000000015|49.33|2|2|0.2777777777777778|4|2|2|21|0|0.8973777214071038|0.4761150626355161|1.9133513127398607|-0.5489464001294476|1|0|False|1|1
19778|N-(4-hydroxyphenyl)-2-methoxy-6-methyl-3-propan-2-ylbenzamide|COc1c(C(C)C)ccc(C)c1C(=O)Nc1ccc(O)cc1|22|299.37|4.084920000000003|58.56|3|2|0.2777777777777778|4|2|2|22|0|0.8361285660397615|0.6177234642825652|2.018958741802141|-0.3367929800766545|1|0|False|1|1
19783|8-[4-(4-fluorophenyl)-4-oxobutyl]-2,4-dimethyl-2,8-diazaspiro[4.5]decane-1,3-dione|CC1C(=O)N(C)C(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2|26|360.429|2.5055000000000005|57.690000000000005|4|0|0.55|5|3|1|26|2|0.5980100826166804|0.4521076214348672|3.4507837082254547|-0.5507984456106693|1|0|False|1|1
19788|diethyl-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]azanium;chloride|CC[NH+](CC)CCn1c(=O)oc2ccccc21|17|235.307|0.5192000000000001|39.58|3|1|0.4615384615384615|5|2|2|17|0|0.8203940469400515|0.5060146533027996|3.4505310049174795|-1.040761993901047|1|0|False|1|1
19789|3-[2-(diethylamino)ethyl]-1,3-benzoxazol-2-one|CCN(CC)CCn1c(=O)oc2ccccc21|17|234.299|1.9363|38.38|4|0|0.4615384615384615|5|2|2|17|0|0.7931678121029128|0.502814501876779|2.084757927994403|-1.7717759983139885|1|0|False|1|1
19790|3-amino-4-[(2-amino-4-sulfamoylphenyl)disulfanyl]benzenesulfonamide|Nc1cc(S(N)(=O)=O)ccc1SSc1ccc(S(N)(=O)=O)cc1N|24|406.5360000000002|0.9452|172.36|8|4|0.0|5|2|2|24|0|0.4192318363881386|0.3411515711842655|2.778612611682325|-0.7596319314058207|0|0|False|1|1
19791|2-chloro-5-(2-piperidin-1-ylethyl)-11H-benzo[b][1,4]benzodiazepin-6-one|O=C1c2ccccc2Nc2cc(Cl)ccc2N1CCN1CCCCC1|25|355.86900000000026|4.529700000000004|35.580000000000005|3|1|0.35|3|4|2|25|0|0.8781615455600604|0.5415204010994904|2.176560825217738|-1.2393596877657362|1|0|False|1|1
19792|5-[2-(dimethylamino)ethyl]-9-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one|COc1ccc2c(c1)Nc1ccccc1N(CCN(C)C)C2=O|23|311.38500000000005|2.960600000000001|44.81|4|1|0.2777777777777778|4|3|2|23|0|0.9427041169910866|0.6697419424704456|2.161403678299278|-0.8129011611171215|1|0|False|1|1
19793|1,1,3-trimethyl-3-phenyl-2H-indene|CC1(C)CC(C)(c2ccccc2)c2ccccc21|18|236.358|4.673900000000004|0.0|0|0|0.3333333333333333|1|3|2|18|2|0.6744483686172559|0.246622657156495|2.5861936100334457|0.3631156522722554|1|0|False|1|1
19798|2-[(2-bromophenyl)methyl]guanidine|NC(N)=NCc1ccccc1Br|12|228.093|1.2225|64.4|1|2|0.125|2|1|1|12|0|0.5900305054848528|0.2384021195172022|2.216663239729515|0.0729457956150833|1|0|False|1|1
19799|2-[(2,4-dichlorophenyl)methyl]guanidine|NC(N)=NCc1ccc(Cl)cc1Cl|13|218.087|1.7668|64.4|1|2|0.125|2|1|1|13|0|0.5863536146366883|0.2384485855376614|2.184586563195639|-0.3832160903960846|1|0|False|1|1
19804|N,N-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide|CN(C)C(=O)Cc1cccc2c1CCCC2|16|217.31199999999995|2.1961000000000004|20.31|1|0|0.5|2|2|1|16|0|0.7433727147977846|0.1519905489189595|2.093785398425256|-0.7303906553955184|1|0|False|1|1
19809|2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole;chloride|c1ccc2oc(SCC[NH+]3CCCCC3)nc2c1|18|263.3859999999999|1.9887|30.47|3|1|0.5|4|3|2|18|0|0.8558039884083797|0.4911242893949167|3.695297477273966|-1.2129391751888443|1|0|False|1|1
19810|2-(2-piperidin-1-ylethylsulfanyl)-1,3-benzoxazole|c1ccc2oc(SCCN3CCCCC3)nc2c1|18|262.378|3.405800000000002|29.270000000000003|4|0|0.5|4|3|2|18|0|0.7897112172694362|0.4799952059486925|2.0743564516329407|-1.957919524076178|1|0|False|1|1
19824|8-chloro-10-[3-(dimethylamino)propyl]phenothiazin-4-ol|CN(C)CCCN1c2cc(Cl)ccc2Sc2c(O)cccc21|22|334.87200000000007|4.600000000000004|26.71|4|1|0.2941176470588235|4|3|2|22|0|0.8835829998969497|0.6065251285300944|2.498708468849287|-1.1254325831853595|1|0|False|1|1
19825|8-chloro-10-[3-(dimethylamino)propyl]phenothiazin-2-ol|CN(C)CCCN1c2cc(O)ccc2Sc2ccc(Cl)cc21|22|334.872|4.600000000000003|26.71|4|1|0.2941176470588235|4|3|2|22|0|0.8835829998969498|0.6065251285300945|2.349853382000653|-0.9607098067645412|1|0|False|1|1
19828|2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-3-ol|CN(C)CCCN1c2ccccc2Sc2cc(O)c(Cl)cc21|22|334.872|4.600000000000005|26.71|4|1|0.2941176470588235|4|3|2|22|0|0.8835829998969496|0.6065251285300944|2.4077303050775765|-1.083510285623014|1|0|False|1|1
19831|4-morpholin-4-yl-1-phenylbutan-1-one|O=C(CCCN1CCOCC1)c1ccccc1|17|233.311|1.9817|29.540000000000003|3|0|0.5|5|2|1|17|0|0.7283079599009022|0.2872085226618506|1.685555197225172|-1.2251034377241767|1|0|False|1|1
19832|4-morpholin-4-ium-4-yl-1-phenylbutan-1-one;chloride|O=C(CCC[NH+]1CCOCC1)c1ccccc1|17|234.319|0.5646000000000004|30.74|2|1|0.5|5|2|1|17|0|0.7549172866926082|0.2744093980852957|3.468045351071325|-0.3774263923071176|1|0|False|1|1
19833|(4-butoxynaphthalene-1-carboximidoyl)-dibutylazanium;chloride|CCCCOc1ccc(C(=N)[NH+](CCCC)CCCC)c2ccccc12|26|355.54600000000005|4.829170000000004|37.52|2|2|0.5217391304347826|11|2|2|26|0|0.3380827477239699|0.3669870927097211|3.142368990503161|-0.1577023197242461|1|0|False|1|1
19834|4-butoxy-N,N-dibutylnaphthalene-1-carboximidamide|CCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12|26|354.53800000000007|6.246270000000007|36.32|2|1|0.5217391304347826|11|2|2|26|0|0.2941599785236553|0.357428370195849|2.307619926054098|-0.4515118827697461|0|0|False|1|1
19852|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium;iodide|COc1ccc(CC2=[N+](C)CCc3cc(OC)c(OC)cc32)cc1OC|26|356.4420000000001|2.951200000000001|39.93|4|0|0.3809523809523809|6|3|2|26|0|0.7463644286723659|0.5888031254163087|2.53944719230876|0.8329532514879767|1|0|False|1|1
19853|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium|COc1ccc(CC2=[N+](C)CCc3cc(OC)c(OC)cc32)cc1OC|26|356.4420000000001|2.951200000000001|39.93|4|0|0.3809523809523809|6|3|2|26|0|0.7463644286723659|0.5888031254163087|2.53944719230876|0.8329532514879767|1|0|False|1|1
19854|2,4,6-trinaphthalen-1-yloxy-1,3,5-triazine|c1ccc2c(Oc3nc(Oc4cccc5ccccc45)nc(Oc4cccc5ccccc45)n3)cccc2c1|39|507.54900000000026|8.7081|66.36|6|0|0.0|6|7|7|39|0|0.2242320436014676|0.3267249413649744|2.105092892375435|-0.3164311110506179|0|1|False|1|1
19857|N-(1-hydrazinyl-3-methyl-1-oxo-5-phenylpentan-2-yl)acetamide|CC(=O)NC(C(=O)NN)C(C)CCc1ccccc1|19|263.34099999999995|0.7499000000000002|84.22|3|3|0.4285714285714285|6|1|1|19|4|0.4021039840809741|0.3874692017923647|2.7974221601186056|-0.3191292603120104|1|0|False|1|1
19858|disodium;4-amino-5-hydroxynaphthalene-2,7-disulfonate|Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12|20|317.30000000000007|-0.0642000000000001|160.64999999999998|8|2|0.0|2|2|2|20|0|0.5745350395758292|0.3902668205780372|3.454537393024573|0.08690604430999|1|0|False|1|1
19861|2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene|CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1|22|290.4100000000001|3.707700000000002|16.130000000000003|2|0|0.35|0|4|2|22|0|0.7351080643084177|0.2395027027420458|2.392962883813976|-0.2237078293849045|1|0|False|1|1
19866|2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Br)ccc21|26|416.3430000000001|1.952800000000001|50.0|3|1|0.35|6|3|2|26|0|0.7830138990146575|0.6618255846449568|3.4468926911268625|-0.7245571220944924|1|0|False|1|1
19867|7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one|CCN(CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Br)ccc21|26|415.3350000000001|3.369900000000002|48.8|4|0|0.35|6|3|2|26|0|0.7271663481208251|0.6496945650222015|2.563515560149732|-1.158959968282954|1|0|False|1|1
19870|2-chloro-3-nitrobenzoic acid|O=C(O)c1cccc([N+](=O)[O-])c1Cl|13|201.565|1.9464|80.44|3|1|0.0|2|1|1|13|0|0.585764651799086|0.3453487322094821|1.973209433266744|-1.0378038273689076|1|0|False|1|1
19874|1-iodo-4-[2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzene|ClC(Cl)(Cl)C(c1ccc(I)cc1)c1ccc(I)cc1|19|537.3930000000001|6.397900000000003|0.0|0|0|0.1428571428571428|2|2|2|19|0|0.3075492844276846|0.3170242029122159|2.558139180210908|-0.5517567107212683|0|0|False|1|1
19884|trimethyl-[2-(methylcarbamoyloxy)phenyl]azanium;iodide|CNC(=O)Oc1ccccc1[N+](C)(C)C|15|209.269|1.6015|38.33|2|1|0.3636363636363636|2|1|1|15|0|0.7512765615388064|0.2475760799926608|2.639616195726994|0.2359640608943533|1|0|False|1|1
19885|trimethyl-[2-(methylcarbamoyloxy)phenyl]azanium|CNC(=O)Oc1ccccc1[N+](C)(C)C|15|209.269|1.6015|38.33|2|1|0.3636363636363636|2|1|1|15|0|0.7512765615388064|0.2475760799926608|2.639616195726994|0.2359640608943533|1|0|False|1|1
19886|trimethyl-[3-(methylcarbamoyloxy)phenyl]azanium;iodide|CNC(=O)Oc1cccc([N+](C)(C)C)c1|15|209.269|1.6015|38.33|2|1|0.3636363636363636|2|1|1|15|0|0.7512765615388064|0.2475760799926608|2.6550477341885337|0.1189188517151333|1|0|False|1|1
19887|trimethyl-[3-(methylcarbamoyloxy)phenyl]azanium|CNC(=O)Oc1cccc([N+](C)(C)C)c1|15|209.269|1.6015|38.33|2|1|0.3636363636363636|2|1|1|15|0|0.7512765615388064|0.2475760799926608|2.6550477341885337|0.1189188517151333|1|0|False|1|1
19888|trimethyl-[4-(methylcarbamoyloxy)phenyl]azanium;iodide|CNC(=O)Oc1ccc([N+](C)(C)C)cc1|15|209.269|1.6015|38.33|2|1|0.3636363636363636|2|1|1|15|0|0.7512765615388064|0.2475760799926608|2.5539465803423784|0.0381311722275333|1|0|False|1|1
19889|trimethyl-[4-(methylcarbamoyloxy)phenyl]azanium|CNC(=O)Oc1ccc([N+](C)(C)C)cc1|15|209.269|1.6015|38.33|2|1|0.3636363636363636|2|1|1|15|0|0.7512765615388064|0.2475760799926608|2.5539465803423784|0.0381311722275333|1|0|False|1|1
19891|3-phenyl-1-thiophen-2-ylprop-2-en-1-one|O=C(C=Cc1ccccc1)c1cccs1|15|214.289|3.6442000000000014|17.07|2|0|0.0|3|2|2|15|0|0.5627939675385218|0.2702407500495545|1.8292404614612607|-0.94420845311624|1|0|False|1|1
19896|4,6-dichloro-N-methyl-N-phenyl-1,3,5-triazin-2-amine|CN(c1ccccc1)c1nc(Cl)nc(Cl)n1|16|255.108|2.9463000000000017|41.91|4|0|0.1|2|2|2|16|0|0.8268168769949951|0.4557761836905218|2.25071155227141|-0.9898228823237436|1|0|False|1|1
19897|6-chloro-2-N,4-N-dimethyl-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine|CN(c1ccccc1)c1nc(Cl)nc(N(C)c2ccccc2)n1|23|325.803|4.060800000000003|45.150000000000006|5|0|0.1176470588235294|4|3|3|23|0|0.7234693147729995|0.6539297699456322|2.312298514232575|-0.7485816242996042|1|0|False|1|1
19898|6-tert-butyl-3-methyl-2,4-dinitrophenol|Cc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1[N+](=O)[O-]|18|254.242|2.814520000000002|106.51000000000002|5|1|0.4545454545454545|2|1|1|18|0|0.6445673460038589|0.4272226408977825|2.602181579838069|-0.6174887651153055|1|0|False|1|1
19899|3-(3,3-diphenylpropyl)-3-azoniabicyclo[3.2.2]nonane;chloride|c1ccc(C(CC[NH+]2CC3CCC(CC3)C2)c2ccccc2)cc1|24|320.49999999999994|3.913500000000002|4.44|0|1|0.4782608695652174|5|5|2|24|0|0.8516907634821536|0.4027755970479748|3.816071848986474|-0.0619876860023666|1|0|False|1|1
19900|3-(3,3-diphenylpropyl)-3-azabicyclo[3.2.2]nonane|c1ccc(C(CCN2CC3CCC(CC3)C2)c2ccccc2)cc1|24|319.492|5.330600000000006|3.24|1|0|0.4782608695652174|5|5|2|24|0|0.7196696511621585|0.3749777036319951|2.838879541294167|-0.4183575338594084|0|0|False|1|1
19905|2-[(2,5-dichlorophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1cc(Cl)ccc1Cl|15|239.06500000000003|3.492860000000001|72.3|4|0|0.1111111111111111|2|1|1|15|0|0.7404640767794637|0.3544780659488004|3.1510877154268053|-1.0060307618110067|1|0|True|1|1
19908|1-nitro-2-(2-phenylethenyl)benzene|O=[N+]([O-])c1ccccc1C=Cc1ccccc1|17|225.247|3.7652000000000014|43.14|2|0|0.0|3|2|2|17|0|0.453095412751568|0.3393941962594827|1.7468587325469915|-0.7772509528543883|1|0|False|1|1
19911|[amino-[(3,6-dihydroxy-1-methylindol-5-yl)diazenyl]methylidene]azanium;methanesulfonate|Cn1cc(O)c2cc(N=NC(N)=[NH2+])c(O)cc21|17|234.239|-0.2530000000000004|121.72|4|4|0.1|1|2|2|17|0|0.3088362549892882|0.3446528956146358|3.822807050067981|-0.1413758157349529|0|0|True|1|1
19912|1-(3,6-dihydroxy-1-methylindol-5-yl)iminoguanidine|Cn1cc(O)c2cc(N=NC(=N)N)c(O)cc21|17|233.231|1.5666699999999998|119.98|5|4|0.1|1|2|2|17|0|0.3395560040278013|0.3732035755079548|3.4365204279944024|-0.0126874084044823|1|0|True|1|1
19918|4-ethyl-6,7-dimethoxyquinazoline|CCc1ncnc2cc(OC)c(OC)cc12|16|218.256|2.2094|44.24000000000001|4|0|0.3333333333333333|3|2|2|16|0|0.7918626660126125|0.4768026137543467|2.1080192445791006|-0.4476582170682124|1|0|False|1|1
19929|5-chloro-N,3-bis(4-chlorophenyl)-2-hydroxybenzamide|O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(-c2ccc(Cl)cc2)c1O|25|392.6690000000001|6.271700000000004|49.33|2|2|0.0|3|3|3|25|0|0.5514804991842253|0.548800628321567|1.8590389284843347|-0.8926218342702801|0|0|False|1|1
19931|6,6-dimethyl-1-phenyl-1,3,5-triazine-2,4-diamine|CC1(C)N=C(N)N=C(N)N1c1ccccc1|16|217.27600000000004|0.8720999999999999|79.99999999999999|5|2|0.2727272727272727|1|2|1|16|0|0.732156571027708|0.3903864014123682|2.5110103634602208|-0.3182746649749125|1|0|False|1|1
19933|2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine|NC(N)=NC(N)=Nc1ccc(Cl)cc1|14|211.656|0.5596000000000005|102.78|1|3|0.0|1|1|1|14|0|0.4671390671354536|0.1911642582416618|2.4424105452063074|-0.8311693906543286|0|0|False|1|1
19934|dimethyl-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]azanium;chloride|Cc1ccc(C(OCC[NH+](C)C)c2ccccc2)cc1|20|270.396|2.24552|13.670000000000002|1|1|0.3333333333333333|6|2|2|20|2|0.8497565964247318|0.2930659922820319|3.2408658298735498|-0.307501848011045|1|0|False|1|1
19935|N,N-dimethyl-2-[(4-methylphenyl)-phenylmethoxy]ethanamine|Cc1ccc(C(OCCN(C)C)c2ccccc2)cc1|20|269.38800000000003|3.662620000000002|12.47|2|0|0.3333333333333333|6|2|2|20|2|0.7932087270574181|0.2915871665942596|2.299973522181242|-0.7105458817947449|1|0|False|1|1
19939|1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;diacetate|Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21|34|456.6780000000002|6.170240000000007|59.8|2|2|0.4|11|4|4|34|0|0.2093673295075925|0.4251362512405199|2.921124662214672|-0.0454035945588617|0|1|False|1|1
19946|[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium;bromide|C[N+](C)(C)CC1(COc2ccc(Cl)cc2)COC1|18|270.78000000000003|2.4416|18.46|2|0|0.5714285714285714|5|2|1|18|0|0.7654679074003377|0.221090139975789|2.689515582977787|0.0521895711502833|1|0|False|1|1
19947|[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium|C[N+](C)(C)CC1(COc2ccc(Cl)cc2)COC1|18|270.78000000000003|2.4416|18.46|2|0|0.5714285714285714|5|2|1|18|0|0.7654679074003377|0.221090139975789|2.689515582977787|0.0521895711502833|1|0|False|1|1
19948|[3-[(2,4-dichlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium;bromide|C[N+](C)(C)CC1(COc2ccc(Cl)cc2Cl)COC1|19|305.22500000000014|3.095000000000001|18.46|2|0|0.5714285714285714|5|2|1|19|0|0.7783780632298416|0.2307383043128478|2.7978570883208977|-0.2391008807592421|1|0|False|1|1
19949|[3-[(2,4-dichlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium|C[N+](C)(C)CC1(COc2ccc(Cl)cc2Cl)COC1|19|305.22500000000014|3.095000000000001|18.46|2|0|0.5714285714285714|5|2|1|19|0|0.7783780632298416|0.2307383043128478|2.7978570883208977|-0.2391008807592421|1|0|False|1|1
19959|3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]propan-1-ol|Cn1c2ccccc2c2nnc(NCCCO)nc21|19|257.297|1.3107999999999995|75.86|6|2|0.3076923076923077|4|3|3|19|0|0.6891595435335922|0.7301525078292185|2.35831579667137|-1.1657064135596102|1|0|False|1|1
19975|(2-anilino-2-oxoethyl)-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium;chloride|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(=O)Nc1ccccc1|25|340.447|2.957040000000001|58.2|2|2|0.3|6|2|2|25|0|0.7944815727895166|0.5397112663487031|2.27162381142748|-0.895280876002992|1|0|False|1|1
19976|(2-anilino-2-oxoethyl)-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(=O)Nc1ccccc1|25|340.447|2.957040000000001|58.2|2|2|0.3|6|2|2|25|0|0.7944815727895166|0.5397112663487031|2.27162381142748|-0.895280876002992|1|0|False|1|1
19977|(2-anilino-2-oxoethyl)-[4-(2,6-dimethylanilino)-4-oxobutyl]-dimethylazanium;chloride|Cc1cccc(C)c1NC(=O)CCC[N+](C)(C)CC(=O)Nc1ccccc1|27|368.501|3.7372400000000026|58.2|2|2|0.3636363636363636|8|2|2|27|0|0.6975760961749187|0.5365312276827495|2.251850884914944|-0.782441490549659|1|0|False|1|1
19978|(2-anilino-2-oxoethyl)-[4-(2,6-dimethylanilino)-4-oxobutyl]-dimethylazanium|Cc1cccc(C)c1NC(=O)CCC[N+](C)(C)CC(=O)Nc1ccccc1|27|368.501|3.7372400000000026|58.2|2|2|0.3636363636363636|8|2|2|27|0|0.6975760961749187|0.5365312276827495|2.251850884914944|-0.782441490549659|1|0|False|1|1
19979|(2-anilino-2-oxoethyl)-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-dimethylazanium;chloride|Cc1cccc(Cl)c1NC(=O)C[N+](C)(C)CC(=O)Nc1ccccc1|25|360.865|3.302020000000001|58.2|2|2|0.2631578947368421|6|2|2|25|0|0.7763884311442671|0.5510895494185121|2.3140030756415264|-1.160331614355432|1|0|False|1|1
19980|(2-anilino-2-oxoethyl)-[2-(2-chloro-6-methylanilino)-2-oxoethyl]-dimethylazanium|Cc1cccc(Cl)c1NC(=O)C[N+](C)(C)CC(=O)Nc1ccccc1|25|360.865|3.302020000000001|58.2|2|2|0.2631578947368421|6|2|2|25|0|0.7763884311442671|0.5510895494185121|2.3140030756415264|-1.160331614355432|1|0|False|1|1
19981|2-[(4-chlorophenyl)-phenyldiazenylmethyl]propanedinitrile|N#CC(C#N)C(N=Nc1ccccc1)c1ccc(Cl)cc1|21|294.74500000000006|4.828360000000003|72.3|4|0|0.125|4|2|2|21|2|0.7575908910183067|0.6072770394368237|3.2413243836592205|-0.8176954013721475|1|0|True|1|1
19987|N-[4-[acetyl(ethyl)amino]-6-chloro-1,3,5-triazin-2-yl]-N-ethylacetamide|CCN(C(C)=O)c1nc(Cl)nc(N(CC)C(C)=O)n1|19|285.735|1.2706|79.29|5|0|0.5454545454545454|4|1|1|19|0|0.8321994644256403|0.4286719231008597|2.869800020447593|-1.006618191699137|1|0|False|1|1
19988|5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid|COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O|21|308.31100000000004|1.8785|100.9|5|2|0.0714285714285714|4|2|2|21|0|0.6603736450853359|0.7373745780948986|2.0059262115252867|-0.2502242833498333|1|0|False|1|1
19991|1,4-diphenylbut-2-ene-1,4-dione|O=C(C=CC(=O)c1ccccc1)c1ccccc1|18|236.27000000000004|3.3084000000000016|34.14|2|0|0.0|4|2|2|18|0|0.60253794995171|0.3402021782763189|1.6155998377121872|-0.096863193629111|1|0|False|1|1
19992|(4-nitrophenyl)-phenyliodanium;bromide|O=[N+]([O-])c1ccc([I+]c2ccccc2)cc1|16|326.113|-0.2767999999999999|43.14|2|0|0.0|3|2|2|16|0|0.4425324635146873|0.3545374211931552|2.4947314184921456|-0.8217526425656249|1|0|False|1|1
19993|(4-nitrophenyl)-phenyliodanium|O=[N+]([O-])c1ccc([I+]c2ccccc2)cc1|16|326.113|-0.2767999999999999|43.14|2|0|0.0|3|2|2|16|0|0.4425324635146873|0.3545374211931552|2.4947314184921456|-0.8217526425656249|1|0|False|1|1
19998|N-(4-phenylphenyl)acetamide|CC(=O)Nc1ccc(-c2ccccc2)cc1|16|211.264|3.312000000000001|29.1|1|1|0.0714285714285714|2|2|2|16|0|0.8107896420472548|0.2786732714642989|1.2526832579570275|-0.9746470838381748|1|0|False|1|1
20008|4-methylbenzo[c]phenanthrene|Cc1cccc2c1ccc1ccc3ccccc3c12|19|242.321|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.7084269655025397|0.0187973595575684|0|0|False|1|1
20014|2-[[6-[(2-hydroxyphenyl)methylimino]hexylideneamino]methyl]phenol|Oc1ccccc1CN=CCCCCC=NCc1ccccc1O|24|324.424|4.500000000000004|65.18|4|2|0.3|9|2|2|24|0|0.5266570895357136|0.6647630654558906|2.929347529264742|0.3436572003849792|1|0|True|1|1
20015|3-(azepan-1-yl)-2-methyl-1,1-diphenylpropan-1-ol|CC(CN1CCCCCC1)C(O)(c1ccccc1)c1ccccc1|24|323.4800000000001|4.434600000000004|23.47|2|1|0.4545454545454545|5|3|2|24|2|0.8794028939605837|0.4195012642046311|2.5237521386456407|-0.4358809667998543|1|0|False|1|1
20016|3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-diphenylbutan-1-ol|CC(CC(O)(c1ccccc1)c1ccccc1)N1CCc2ccccc2C1|27|357.4970000000001|4.759400000000004|23.47|2|1|0.28|5|4|3|27|2|0.711579560742214|0.4766208941195088|2.67054626742145|-0.5239400327135333|1|0|False|1|1
20021|7-chloro-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one|CN(C)CCCN1C(=O)CNC(c2ccccc2F)c2cc(Cl)ccc21|26|375.87500000000017|3.456400000000002|35.58|3|1|0.35|5|3|2|26|2|0.8689230882185779|0.5935901353083838|2.8747685983176865|-1.2460898718361042|1|0|False|1|1
20023|7-chloro-1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-4,5-dihydro-3H-1,4-benzodiazepin-2-one|CCN(CC)CCCN1C(=O)CNC(c2ccccc2F)c2cc(Cl)ccc21|28|403.92900000000014|4.236600000000004|35.58|3|1|0.4090909090909091|7|3|2|28|2|0.7507374759239906|0.6114092774919239|2.9309992231769595|-1.3502656505959898|1|0|False|1|1
20028|2-benzamido-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid|O=C(NC(Cc1ccc(N(CCF)CCF)cc1)C(=O)O)c1ccccc1|27|376.403|2.857700000000001|69.64|3|2|0.3|10|2|2|27|2|0.6690702916609765|0.5364499913680185|2.757405146117705|-0.656300391052626|1|0|True|1|1
20029|4-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]butanoic acid|O=C(O)CCCc1ccc(N(CCF)CCCl)cc1|19|287.76199999999994|3.108600000000002|40.54|2|1|0.5|9|1|1|19|0|0.7096062936028719|0.2807655754399648|2.3319110625375803|-0.4677835146132263|1|0|True|1|1
20030|4-[4-[bis(2-fluoroethyl)amino]phenyl]butanoic acid|O=C(O)CCCc1ccc(N(CCF)CCF)cc1|19|271.3069999999999|2.839300000000001|40.54|2|1|0.5|9|1|1|19|0|0.7504953364333046|0.2753626759798673|2.4630550393155186|-0.4805664419518631|1|0|True|1|1
20031|2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium;chloride|COC(=O)CCCc1ccc([NH2+]CCF)cc1|17|240.298|1.3466999999999998|42.91|2|1|0.4615384615384615|7|1|1|17|0|0.5771824309019754|0.3075983598681853|3.3590021587636336|-0.1556934497159529|1|0|True|1|1
20033|3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid|O=C(O)C=Cc1ccc(N(CCF)CCCl)cc1|18|271.71899999999994|2.799100000000001|40.54|2|1|0.3076923076923077|7|1|1|18|0|0.6123456068872553|0.320247700839219|2.5029729644534537|-0.3203433369482166|1|0|True|1|1
20034|3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid|O=C(O)CCc1ccc(N(CCF)CCF)cc1|18|257.2799999999999|2.4492000000000003|40.54|2|1|0.4615384615384615|8|1|1|18|0|0.777312656421874|0.3038629396172206|2.4687757336842235|-0.4864563086500778|1|0|True|1|1
20035|3-[4-[bis(2-fluoroethyl)amino]phenyl]prop-2-enoic acid|O=C(O)C=Cc1ccc(N(CCF)CCF)cc1|18|255.26399999999992|2.5298000000000007|40.54|2|1|0.3076923076923077|7|1|1|18|0|0.7610337835587069|0.3138868020457089|2.641985579838068|-0.3338364269167777|1|0|True|1|1
20039|[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol|Nc1ncnc2c1ncn2C1CCC(CO)O1|17|235.247|0.0783999999999998|99.08|7|2|0.5|2|3|2|17|4|0.7642641295225605|0.4804378807684162|3.37615943374439|0.818243690205506|1|0|False|1|1
20040|2,6-dinitro-4-octylphenol|CCCCCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1|21|296.32300000000004|4.111600000000004|106.51000000000002|5|1|0.5714285714285714|9|1|1|21|0|0.4189102680653548|0.454244680618546|2.207028235816784|-0.0843877809684666|1|0|False|1|1
20041|2,4-dinitro-6-pentan-2-ylphenol|CCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O|18|254.242|3.112200000000002|106.51|5|1|0.4545454545454545|5|1|1|18|2|0.6412242980031436|0.4996751520744822|2.897370870070029|-0.372422719304539|1|0|False|1|1
20042|4-tert-butyl-2,6-dinitrophenol|CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1|17|240.215|2.506100000000001|106.51000000000002|5|1|0.4|2|1|1|17|0|0.630808759852457|0.4195230469686727|2.276546009389751|-0.7384071323084|1|0|False|1|1
20043|2,6-dinitro-4-phenylphenol|O=[N+]([O-])c1cc(-c2ccccc2)cc([N+](=O)[O-])c1O|19|260.205|2.875600000000001|106.51|5|1|0.0|3|2|2|19|0|0.6739654421543468|0.6562416541612763|1.9912057482582453|-0.579396132680421|1|0|False|1|1
20044|4-cyclohexyl-2,6-dinitrophenol|O=[N+]([O-])c1cc(C2CCCCC2)cc([N+](=O)[O-])c1O|19|266.253|3.256300000000002|106.51|5|1|0.5|3|2|1|19|0|0.6669930006328431|0.4690100233013888|2.308389180210908|-0.3617843605702894|1|0|False|1|1
20050|2-hexyl-4,6-dinitrophenol|CCCCCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O|19|268.26899999999995|3.3314000000000026|106.51|5|1|0.5|7|1|1|19|0|0.4633376410728312|0.5112546706676817|2.2409322014430693|-0.3567730751929579|1|0|False|1|1
20056|N'-bis(4-chlorophenoxy)phosphinothioylethanimidamide|CC(N)=NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1|22|375.2170000000001|5.052800000000002|56.84|3|1|0.0714285714285714|5|2|2|22|0|0.4513250877003694|0.66820870387018|2.691240885560024|-0.3226180930479728|0|0|False|1|1
20060|N,N'-bis(1-phenylpropan-2-yl)ethane-1,2-diamine|CC(Cc1ccccc1)NCCNC(C)Cc1ccccc1|22|296.458|3.4280000000000017|24.06|2|2|0.4|9|2|2|22|4|0.6928352385615456|0.3582871812901229|2.530137402183213|-0.3184427585381409|1|0|False|1|1
20072|N-phenanthren-2-ylacetamide|CC(=O)Nc1ccc2c(ccc3ccccc32)c1|18|235.286|3.951400000000002|29.1|1|1|0.0625|1|3|3|18|0|0.6355789319575642|0.2932521863573455|1.5959947159327434|-0.8276702514143388|1|0|False|1|1
20073|N-phenanthren-3-ylacetamide|CC(=O)Nc1ccc2ccc3ccccc3c2c1|18|235.286|3.951400000000002|29.1|1|1|0.0625|1|3|3|18|0|0.6355789319575642|0.2932521863573455|1.601969863861738|-0.8967629865668941|1|0|False|1|1
20076|2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole|Cc1[nH]c2ccccc2c1CCN1CCN(c2ccccc2)CC1|24|319.452|3.841020000000003|22.270000000000003|2|1|0.3333333333333333|4|4|3|24|0|0.7891281427356268|0.4425003954460147|1.9257903337841675|-1.185230220018621|1|0|True|1|1
20085|N-(4-phenyldiazenylphenyl)acetamide|CC(=O)Nc1ccc(N=Nc2ccccc2)cc1|18|239.278|4.060400000000002|53.82|3|1|0.0714285714285714|3|2|2|18|0|0.8065644521336492|0.5324200143394415|1.8971991538025657|-1.154534962906711|1|0|True|1|1
20087|2,6-ditert-butyl-4-ethylphenol|CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|17|234.383|4.549600000000004|20.23|1|1|0.625|1|1|1|17|0|0.7555008014361784|0.1741347148274573|2.1603220380122927|0.0407912158232588|1|0|False|1|1
20090|7-chloro-5-phenyl-1-(2-piperazin-1-ylethyl)-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCN1CCNCC1|27|382.8950000000002|2.4292000000000007|47.940000000000005|4|1|0.3333333333333333|4|4|2|27|0|0.8830574284271321|0.724291252214907|2.4168992821885578|-1.0036120144027036|1|0|False|1|1
20091|7-chloro-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;dihydrochloride|CN(C)CCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|26|373.8590000000001|3.6148000000000025|35.91|3|0|0.3|5|3|2|26|0|0.8021776512990266|0.4984451860889081|2.3653175821928496|-1.181757794483031|1|0|False|1|1
20092|7-chloro-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one|CN(C)CCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|26|373.8590000000001|3.6148000000000025|35.91|3|0|0.3|5|3|2|26|0|0.8021776512990266|0.4984451860889081|2.3653175821928496|-1.181757794483031|1|0|False|1|1
20093|7-chloro-1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;dihydrochloride|CCN(CC)CCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|28|401.91300000000007|4.395000000000004|35.91|3|0|0.3636363636363636|7|3|2|28|0|0.6891548919101524|0.5133206496816338|2.428584175626636|-1.290528721625279|1|0|False|1|1
20094|7-chloro-1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one|CCN(CC)CCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|28|401.91300000000007|4.395000000000004|35.91|3|0|0.3636363636363636|7|3|2|28|0|0.6891548919101524|0.5133206496816338|2.428584175626636|-1.290528721625279|1|0|False|1|1
20100|(17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3,17-triol|CC12CCC3c4c(O)cc(O)cc4CCC3C1CCC2O|21|288.387|3.314800000000002|60.69|3|3|0.6666666666666666|0|4|1|21|10|0.686101184612502|0.3080960793685895|3.825501023179796|2.4617232185567186|1|0|False|1|1
20105|6-ethylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CCSc1nc(NC(C)C)nc(NC(C)C)n1|17|255.391|2.624200000000001|62.73|6|2|0.7272727272727273|6|1|1|17|0|0.7619234898250259|0.4870122159117991|2.63342544471681|-1.3326214189613002|1|0|False|1|1
20106|2-ethenyl-4,6-bis(trichloromethyl)-1,3,5-triazine|C=Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|16|341.84|4.168|38.67|3|0|0.2857142857142857|1|1|1|16|0|0.7195602460505454|0.2787538017567307|3.704945098237637|-0.1768010888666812|1|0|False|1|1
20109|4,6-bis(4-methylphenoxy)-1,3,5-triazin-2-amine|Cc1ccc(Oc2nc(N)nc(Oc3ccc(C)cc3)n2)cc1|23|308.341|3.655240000000001|83.15|6|1|0.1176470588235294|4|3|3|23|0|0.7916713504517202|0.7809655247502385|2.107138374372436|-0.679578091243113|1|0|False|1|1
20113|2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol|CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1|27|631.9810000000001|5.804700000000005|58.92|4|2|0.3684210526315789|8|2|2|27|0|0.3866495450912752|0.7512414247051087|2.758129544556674|0.0363770653305222|0|0|False|1|1
20115|1,2,4-trichloro-5-methylsulfonylbenzene|CS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl|13|259.541|3.050300000000001|34.14|2|0|0.1428571428571428|1|1|1|13|0|0.7265434398722169|0.2013751161537209|1.9849642255333|-1.5472710655278308|1|0|False|1|1
20118|1-phenyl-2-(2-phenylethylamino)ethanol|OC(CNCCc1ccccc1)c1ccccc1|18|241.33400000000003|2.5523000000000007|32.26|2|2|0.25|6|2|2|18|2|0.7617775247342722|0.4185343196920704|1.9940479599011127|-0.29506497311625|1|0|False|1|1
20130|[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(2-methylanilino)-2-oxoethyl]azanium;chloride|Cc1ccccc1NC(=O)C[N+](C)(C)CC(=O)Nc1c(C)cccc1C|26|354.4740000000001|3.265460000000002|58.2|2|2|0.3333333333333333|6|2|2|26|0|0.7824401564496867|0.5480363539324651|2.327208254360736|-0.960707759600877|1|0|False|1|1
20131|[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethyl-[2-(2-methylanilino)-2-oxoethyl]azanium|Cc1ccccc1NC(=O)C[N+](C)(C)CC(=O)Nc1c(C)cccc1C|26|354.4740000000001|3.265460000000002|58.2|2|2|0.3333333333333333|6|2|2|26|0|0.7824401564496867|0.5480363539324651|2.327208254360736|-0.960707759600877|1|0|False|1|1
20132|[2-(2,6-dimethylanilino)-2-oxoethyl]-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-dimethylazanium;chloride|Cc1cccc(C)c1NC(=O)C[N+](C)(C)C(C)C(=O)Nc1c(C)cccc1C|28|382.5280000000001|3.962380000000003|58.2|2|2|0.391304347826087|6|2|2|28|2|0.7431031977664856|0.5628725743811525|3.0120853848127904|-0.5642587371093678|1|0|False|1|1
20133|[2-(2,6-dimethylanilino)-2-oxoethyl]-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-dimethylazanium|Cc1cccc(C)c1NC(=O)C[N+](C)(C)C(C)C(=O)Nc1c(C)cccc1C|28|382.5280000000001|3.962380000000003|58.2|2|2|0.391304347826087|6|2|2|28|2|0.7431031977664856|0.5628725743811525|3.0120853848127904|-0.5642587371093678|1|0|False|1|1
20134|[2-(2,4-dimethylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium;chloride|Cc1ccc(NC(=O)C[N+](C)(C)CC(=O)Nc2c(C)cccc2C)c(C)c1|27|368.5010000000001|3.5738800000000026|58.2|2|2|0.3636363636363636|6|2|2|27|0|0.76596934045364|0.5557297122447611|2.3910433485608884|-1.125570531528363|1|0|False|1|1
20135|[2-(2,4-dimethylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium|Cc1ccc(NC(=O)C[N+](C)(C)CC(=O)Nc2c(C)cccc2C)c(C)c1|27|368.5010000000001|3.5738800000000026|58.2|2|2|0.3636363636363636|6|2|2|27|0|0.76596934045364|0.5557297122447611|2.3910433485608884|-1.125570531528363|1|0|False|1|1
20141|[2-hydroxy-3-[4-(propylamino)benzoyl]oxypropyl]-dimethylazanium;chloride|CCCNc1ccc(C(=O)OCC(O)C[NH+](C)C)cc1|20|281.376|0.1707000000000011|63.0|4|3|0.5333333333333333|8|1|1|20|2|0.5945511008190737|0.4314320020519984|3.405570754422685|-0.3383912068479934|1|0|False|1|1
20144|2-(4-phenylpiperazin-1-yl)bicyclo[3.3.1]nonan-9-ol|OC1C2CCCC1C(N1CCN(c3ccccc3)CC1)CC2|22|300.44600000000014|2.748200000000001|26.71|3|1|0.6842105263157895|2|4|1|22|8|0.909600561384835|0.3111991615959494|3.95690368037628|0.1094870668456726|1|0|False|1|1
20145|2-(4-phenylpiperazin-1-yl)bicyclo[3.3.1]nonan-9-one|O=C1C2CCCC1C(N1CCN(c3ccccc3)CC1)CC2|22|298.4300000000001|2.956400000000001|23.550000000000004|3|0|0.631578947368421|2|4|1|22|6|0.838486180615387|0.2535784381235285|3.768846265915422|-0.3363899667617318|1|0|False|1|1
20146|2-(4-phenylpiperazin-1-yl)bicyclo[3.2.1]octan-8-one|O=C1C2CCC1C(N1CCN(c3ccccc3)CC1)CC2|21|284.4030000000001|2.566300000000001|23.550000000000004|3|0|0.6111111111111112|2|4|1|21|6|0.833712146815917|0.2488724182578781|3.762269266324415|-0.2846433319099524|1|0|False|1|1
20147|4-methyl-2-(4-nitroanilino)pentanamide|CC(C)CC(Nc1ccc([N+](=O)[O-])cc1)C(N)=O|18|251.286|1.9067|98.26|4|2|0.4166666666666667|6|1|1|18|2|0.5955367806644919|0.4922251593239397|2.441600227680503|-1.1432030308846275|1|0|False|1|1
20148|4-(2,3-dihydroxypropoxy)benzoic acid|O=C(O)c1ccc(OCC(O)CO)cc1|15|212.201|0.1168|86.99000000000001|4|3|0.3|5|1|1|15|2|0.6447761709929782|0.4154271574077215|2.1424639570778705|0.1558432925727353|1|0|False|1|1
20157|2-(3,3-diphenylprop-2-enyl)-3,4-dihydro-1H-isoquinoline|C(CN1CCc2ccccc2C1)=C(c1ccccc1)c1ccccc1|25|325.45500000000004|5.176600000000005|3.24|1|0|0.1666666666666666|4|4|3|25|0|0.6389292576963707|0.4047912725294593|2.00547031309972|-0.3670858368156039|0|0|False|1|1
20160|7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one|CNCCCN1C(=O)CNC(c2ccccc2F)c2cc(Cl)ccc21|25|361.8480000000001|3.114200000000002|44.370000000000005|3|2|0.3157894736842105|5|3|2|25|2|0.8041920047003708|0.6277090301873538|2.892386159750389|-1.004516852250468|1|0|False|1|1
20165|7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride|CNCCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|25|359.83200000000005|3.272600000000004|44.7|3|1|0.2631578947368421|5|3|2|25|0|0.8326226488955771|0.6203169537907882|2.3803255590368817|-0.937611491803272|1|0|False|1|1
20166|7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one|CNCCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|25|359.83200000000005|3.272600000000004|44.7|3|1|0.2631578947368421|5|3|2|25|0|0.8326226488955771|0.6203169537907882|2.3803255590368817|-0.937611491803272|1|0|False|1|1
20170|disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate|O=S(=O)([O-])c1ccc(N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)c(S(=O)(=O)[O-])c2)cc1|35|510.5090000000002|5.184400000000005|184.07|11|1|0.0|6|4|4|35|0|0.2731688856266397|0.3519150239915006|3.372721912082892|-0.5886384012563743|0|1|True|1|1
20171|2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)c(S(=O)(=O)O)c2)cc1|35|512.5250000000002|5.8696000000000055|178.41|9|3|0.0|6|4|4|35|0|0.2133504294342502|0.3959682948414709|2.9179167315491377|-0.5639464602928028|0|1|True|1|1
20172|disodium;4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate|O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1|28|422.3960000000001|2.474600000000001|179.58|10|2|0.0|4|3|3|28|0|0.4748541450827914|0.4157492583607968|3.3988524839339185|-0.1860646923830749|1|0|True|1|1
20173|4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid|O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1|28|424.4120000000001|3.159800000000001|173.92|8|4|0.0|4|3|3|28|0|0.3647164103971141|0.3801977633028664|2.813728597294242|-0.1492593582583964|1|0|True|1|1
20178|15-ethyl-11-(15-ethyl-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-11-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one|CCn1nc2cc(-c3cc4c5c(n(CC)nc5c3)-c3ccccc3C4=O)cc3c2c1-c1ccccc1C3=O|38|494.5540000000002|6.515600000000005|69.78|6|0|0.125|3|8|6|38|0|0.2805426532743689|0.4045339741240171|3.1310877507626467|-0.1583564368224158|0|1|False|1|1
20179|N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;hydrochloride|Clc1cccc(Cl)c1NC1=NCCN1|14|230.098|2.3645|36.42|3|2|0.2222222222222222|1|2|1|14|0|0.7764264211073744|0.291876266138692|2.4498071241536774|-0.8203496182374359|1|0|False|1|1
20180|3,7-bis(2-methoxyethyl)-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one|COCCN1CC2(c3ccccc3)CN(CCOC)CC(c3ccccc3)(C1)C2=O|30|408.5420000000002|2.3555|42.010000000000005|5|0|0.48|8|4|2|30|0|0.6708624776021953|0.6175514607566129|3.3765485551882275|-0.1684403378442766|1|0|False|1|1
20181|3,7-bis(3-methoxypropyl)-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one|COCCCN1CC2(c3ccccc3)CN(CCCOC)CC(c3ccccc3)(C1)C2=O|32|436.5960000000003|3.1357000000000017|42.010000000000005|5|0|0.5185185185185185|10|4|2|32|0|0.5355335149508278|0.5013703010070345|3.4030120156802344|-0.1506675909984156|1|0|False|1|1
20182|3,7-bis(1-hydroxy-2-methylpropan-2-yl)-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one|CC(C)(CO)N1CC2(c3ccccc3)CN(C(C)(C)CO)CC(c3ccccc3)(C1)C2=O|32|436.5960000000003|2.6045000000000007|64.00999999999999|5|2|0.5185185185185185|6|4|2|32|0|0.7289164677824868|0.8657748878307587|3.9383923820337055|0.0662413333941468|1|0|False|1|1
20183|2-[2-(4-chlorophenoxy)acetyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)COc1ccc(Cl)cc1|19|286.779|1.1867000000000003|39.97|3|1|0.5|8|1|1|19|0|0.7298993518413316|0.3748739859223634|3.0938831960644304|-0.8406193065378946|1|0|False|1|1
20185|2-[[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]methyl]oxirane|COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCC2CO2)cc1|29|384.47500000000014|5.378100000000005|30.99|3|0|0.2307692307692307|6|5|3|29|2|0.5349007721860173|0.538411654814226|2.66652147660348|0.2486400978524896|0|0|False|1|1
20187|2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile|N#CC(C#N)=Cc1ccc(N(CCCl)CCCl)cc1|19|294.18499999999995|3.4011600000000017|50.82|3|0|0.2857142857142857|6|1|1|19|0|0.5965483964613624|0.359348365329577|2.7783084500557216|-0.9762099918815264|1|0|True|1|1
20188|[(1R)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium;chloride|[NH3+]C(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O|19|306.213|1.2082|68.18|2|2|0.4615384615384615|8|1|1|19|2|0.7094097652474103|0.3551194587537707|3.464454085449794|-0.3653899091999736|1|0|True|1|1
20189|(2R)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid|NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O|19|305.205|1.925|66.56|3|2|0.4615384615384615|8|1|1|19|2|0.720239222897486|0.4395605067616581|2.740646393142102|-0.0741250684270525|1|0|True|1|1
20190|[2-[3-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium;chloride|[NH3+]C(Cc1cccc(N(CCCl)CCCl)c1)C(=O)O|19|306.213|1.2081999999999995|68.18|2|2|0.4615384615384615|8|1|1|19|2|0.7094097652474102|0.3551194587537707|3.5516688783492008|-0.3997057311764158|1|0|False|1|1
20191|2-[[4-[bis(2-chloroethyl)amino]-2-methylphenyl]diazenyl]benzoic acid|Cc1cc(N(CCCl)CCCl)ccc1N=Nc1ccccc1C(=O)O|25|380.27500000000015|5.392620000000004|65.26|4|1|0.2777777777777778|8|2|2|25|0|0.493101485272072|0.776083184043566|2.672091016396424|-0.8531093289123001|0|0|True|1|1
20192|N,N-bis(2-chloroethyl)-2,3-dimethoxyaniline|COc1cccc(N(CCCl)CCCl)c1OC|17|278.179|2.987800000000002|21.700000000000003|3|0|0.5|7|1|1|17|0|0.7156225391597018|0.2859579805694366|2.405174928812732|-0.4139998498193235|1|0|False|1|1
20193|1-N,1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine;dihydrochloride|COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1|30|468.8560000000004|6.410200000000005|37.39|4|1|0.4347826086956521|11|3|3|30|2|0.2604890443225304|0.601961221287835|3.0703410855580007|-0.7901526369019666|0|0|True|1|1
20194|1-N,1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine|COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1|30|468.8560000000004|6.410200000000005|37.39|4|1|0.4347826086956521|11|3|3|30|2|0.2604890443225304|0.601961221287835|3.0703410855580007|-0.7901526369019666|0|0|True|1|1
20196|5-chloro-N-(3-chlorophenyl)-2-hydroxybenzamide|O=C(Nc1cccc(Cl)c1)c1cc(Cl)ccc1O|18|282.126|3.951300000000001|49.33|2|2|0.0|2|2|2|18|0|0.8756973604286599|0.4174345090729153|1.60428557983807|-1.4743325570761114|1|0|False|1|1
20198|dimethyl-[3-(7-nitro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propyl]azanium;chloride|C[NH+](C)CCCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21|27|367.42900000000014|1.313400000000002|80.25|4|1|0.3|6|3|2|27|0|0.617546051883076|0.781558417734723|3.128010577222637|-0.7917269044773628|1|0|False|1|1
20199|1-[3-(dimethylamino)propyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one|CN(C)CCCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21|27|366.42100000000016|2.7305|79.05|5|0|0.3|6|3|2|27|0|0.5815931507806927|0.6939255957219668|2.3837543019189944|-1.136458138800511|1|0|False|1|1
20203|(2,2-dimethyl-1,5-diphenylpentyl)-dimethylazanium;chloride|C[NH+](C)C(c1ccccc1)C(C)(C)CCCc1ccccc1|22|296.47799999999995|3.921300000000003|4.44|0|1|0.4285714285714285|7|2|2|22|2|0.789635873107537|0.3952522679545645|3.2063733263691425|0.1146302582620772|1|0|False|1|1
20204|N,N,2,2-tetramethyl-1,5-diphenylpentan-1-amine|CN(C)C(c1ccccc1)C(C)(C)CCCc1ccccc1|22|295.4699999999999|5.338400000000005|3.24|1|0|0.4285714285714285|7|2|2|22|2|0.6662948760945053|0.3679438313460967|2.588321217188001|0.0029792060057636|0|0|False|1|1
20211|4,6-dichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)cc(Cl)cc2[nH]1|15|255.026|3.888500000000001|28.68|1|1|0.125|0|2|2|15|0|0.7595198867202994|0.2600221187346583|2.517060426496224|-1.5086399101968069|1|0|False|1|1
20212|4,7-dichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)ccc(Cl)c2[nH]1|15|255.026|3.888500000000001|28.68|1|1|0.125|0|2|2|15|0|0.7595198867202994|0.2600221187346583|2.646598118803917|-1.2187736211070732|1|0|False|1|1
20213|4-chloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1|17|265.578|3.1433|71.82|3|1|0.125|1|2|2|17|0|0.6357850754708174|0.4917426339886021|2.6357342741482483|-1.700250174946706|1|0|False|1|1
20214|7-bromo-4,5,6-trichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Br)c2[nH]1|17|368.367|5.3044|28.68|1|1|0.125|0|2|2|17|0|0.495811625466156|0.2917839593122107|3.150685462959437|-0.6956102836531293|0|0|False|1|1
20215|4,7-dibromo-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Br)ccc(Br)c2[nH]1|15|343.92800000000005|4.106700000000001|28.68|1|1|0.125|0|2|2|15|0|0.7658855653007477|0.2853883152254525|2.903340426496225|-0.8582479540910732|1|0|False|1|1
20220|5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CN(C)CCCN1C(=O)c2ccccc2Nc2ccccc21|22|295.3860000000001|3.342100000000001|35.58|3|1|0.2777777777777778|4|3|2|22|0|0.9393781699301254|0.5356369112272087|2.060015664879065|-0.906565356396959|1|0|False|1|1
20221|5-[3-(diethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CCN(CC)CCCN1C(=O)c2ccccc2Nc2ccccc21|24|323.44000000000005|4.122300000000003|35.58|3|1|0.35|6|3|2|24|0|0.8682960435097533|0.5716894845719211|2.1378649110134305|-1.0563974745700877|1|0|False|1|1
20227|N-phenanthren-9-ylacetamide|CC(=O)Nc1cc2ccccc2c2ccccc12|18|235.286|3.951400000000002|29.1|1|1|0.0625|1|3|3|18|0|0.6355789319575642|0.2932521863573455|1.664655662678305|-0.6479518422760611|1|0|False|1|1
20228|3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid|O=C(O)CCc1ccc(N(CCF)CCCl)cc1|18|273.7349999999999|2.718500000000001|40.54|2|1|0.4615384615384615|8|1|1|18|0|0.7406016288152827|0.3100768738737131|2.3297631182996064|-0.4729632186815167|1|0|True|1|1
20231|6-methyl-2-oxo-5-phenyl-1H-pyridine-3-carbonitrile|Cc1[nH]c(=O)c(C#N)cc1-c1ccccc1|16|210.236|2.2220000000000004|56.65|2|1|0.0769230769230769|1|2|2|16|0|0.7841339659082395|0.3627691131095654|2.0730807830406395|-0.9964671077668|1|0|False|1|1
20246|3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid|O=C(O)CCc1cccc(N(CCCl)CCCl)c1|18|290.18999999999994|2.987800000000002|40.54|2|1|0.4615384615384615|8|1|1|18|0|0.748217728649743|0.3162292654976928|2.275458502914992|-0.3568488865309944|1|0|False|1|1
20248|2-benzamido-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid|O=C(NC(Cc1ccc(N(CCF)CCCl)cc1)C(=O)O)c1ccccc1|27|392.858|3.1270000000000016|69.64|3|2|0.3|10|2|2|27|2|0.6093801974413958|0.5442150244325996|2.66594947810151|-0.647304997740252|1|0|True|1|1
20249|2-amino-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid|NC(Cc1ccc(N(CCF)CCF)cc1)C(=O)O|19|272.2949999999999|1.3864000000000003|66.56|3|2|0.4615384615384615|8|1|1|19|2|0.7501556662661543|0.420539911460114|3.0079783458048226|-0.2405986013545841|1|0|True|1|1
20250|2-chloro-1-(2,4-dichlorophenyl)ethanone|O=C(CCl)c1ccc(Cl)cc1Cl|12|223.486|3.414900000000001|17.07|1|0|0.125|2|1|1|12|0|0.5545746401290736|0.1488573961782932|1.907654061407836|-1.4115759425831662|1|0|False|1|1
20251|3,5-diiodo-4-methoxybenzoic acid|COc1c(I)cc(C(=O)O)cc1I|13|403.941|2.6026000000000007|46.53|2|1|0.125|2|1|1|13|0|0.771946576857199|0.3196119350861263|2.3243967635834863|0.1272243825404769|1|0|False|1|1
20257|6-methoxy-1,2-diphenyl-3,4-dihydro-2H-naphthalen-1-ol|COc1ccc2c(c1)CCC(c1ccccc1)C2(O)c1ccccc1|25|330.427|4.661100000000005|29.46|2|1|0.217391304347826|3|4|3|25|4|0.7565909461870663|0.4528645226373295|2.855292678433372|0.7177455396620281|1|0|False|1|1
20258|6-methoxy-1-(4-methylphenyl)-2-phenyl-3,4-dihydro-2H-naphthalen-1-ol|COc1ccc2c(c1)CCC(c1ccccc1)C2(O)c1ccc(C)cc1|26|344.45400000000006|4.969520000000005|29.46|2|1|0.25|3|4|3|26|4|0.7267861339454137|0.4590894586674441|2.909996765229346|0.5367597190064115|1|0|False|1|1
20259|7-methoxy-3,4-diphenyl-1,2-dihydronaphthalene|COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccccc1|24|312.412|5.600500000000005|9.23|1|0|0.1304347826086956|3|4|3|24|0|0.6113804266793692|0.2379009748702783|1.912355664228372|0.254811110469175|0|0|False|1|1
20260|7-methoxy-4-(4-methylphenyl)-3-phenyl-1,2-dihydronaphthalene|COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(C)cc1|25|326.439|5.908920000000005|9.23|1|0|0.1666666666666666|3|4|3|25|0|0.5812441591885644|0.2410732740828576|1.9685517630470315|0.077263272294288|0|0|False|1|1
20261|2,2,2-trichloro-N-[2-[(2,2,2-trichloroacetyl)amino]phenyl]acetamide|O=C(Nc1ccccc1NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl|20|398.8879999999999|4.304|58.2|2|2|0.2|2|1|1|20|0|0.7293560781810525|0.3423793695681184|2.515035913734632|-0.8129616388011499|1|0|False|1|1
20262|9-benzylpurin-6-amine|Nc1ncnc2c1ncn2Cc1ccccc1|17|225.255|1.4568|69.62|5|1|0.0833333333333333|2|3|3|17|0|0.7163691478973192|0.6535852432823537|1.9518831972251736|-0.9022525949708468|1|0|False|1|1
20265|2,4-dichloro-6-isothiocyanato-1,3,5-triazine|S=C=Nc1nc(Cl)nc(Cl)n1|11|207.045|1.9127|51.03|5|0|0.0|1|1|1|11|0|0.5208805963257682|0.3076432009043459|3.456691105527999|-0.8324724144119908|1|0|False|1|1
20268|2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylaniline|COc1cc(N)c(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1C|22|320.7360000000001|4.562820000000002|103.11|6|1|0.1428571428571428|4|2|2|22|0|0.3855718532043133|0.6993089491868137|2.5692602802636806|-1.1773177001575772|1|0|True|1|1
20278|4-nitro-2-phenylphenol|O=[N+]([O-])c1ccc(O)c(-c2ccccc2)c1|16|215.208|2.9674000000000005|63.370000000000005|3|1|0.0|2|2|2|16|0|0.6182866860352763|0.4936048466983991|1.6731453984252551|-0.5419635928995001|1|0|False|1|1
20279|(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol|Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1|19|285.69100000000003|-0.2974000000000004|119.31000000000002|8|3|0.5|2|3|2|19|6|0.6481668237451135|0.3813779140915048|3.622779613665122|0.7589084087510317|1|0|False|1|1
20285|4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one|Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1F|18|261.209|-2.4239|130.83|8|4|0.5555555555555556|2|2|1|18|8|0.4654683179159652|0.1924718596412072|3.657342162764864|1.0033118189724834|1|0|False|1|1
20287|4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;2-(2-hydroxyethylamino)ethanol|Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C|18|267.31|1.67444|98.22|5|2|0.1818181818181818|3|2|2|18|0|0.8241959038664723|0.6703114630682293|2.187682929916562|-1.82017211787275|1|0|False|1|1
20289|3-[3-[3-[diethyl(methyl)azaniumyl]propoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxypropyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCCOC(=O)C1C(c2ccccc2)C(C(=O)OCCC[N+](C)(CC)CC)C1c1ccccc1|40|552.8000000000004|5.6394000000000055|52.60000000000001|4|0|0.5882352941176471|16|3|2|40|0|0.1536864963969603|0.4940638368321466|3.169829380997561|0.1344725687339774|0|0|False|1|1
20290|3-[3-[3-[diethyl(methyl)azaniumyl]propoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxypropyl-diethyl-methylazanium|CC[N+](C)(CC)CCCOC(=O)C1C(c2ccccc2)C(C(=O)OCCC[N+](C)(CC)CC)C1c1ccccc1|40|552.8000000000004|5.6394000000000055|52.60000000000001|4|0|0.5882352941176471|16|3|2|40|0|0.1536864963969603|0.4940638368321466|3.169829380997561|0.1344725687339774|0|0|False|1|1
20291|diethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1cc(OC)c(OC)c(OC)c1|22|312.386|0.7939000000000014|58.43000000000001|5|1|0.5625|9|1|1|22|0|0.6834505222852431|0.4485222099117845|3.084154895648295|0.042898427030809|1|0|False|1|1
20294|dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium|C[N+](C)(CCOc1ccccc1)Cc1cccs1|18|262.398|3.403500000000003|9.23|2|0|0.3333333333333333|6|2|2|18|0|0.7249966499198359|0.2672448195818176|2.37915980469014|-1.1192758143280497|1|0|False|1|1
20298|(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium;chloride|CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1|23|318.5250000000002|4.721100000000004|20.23|1|1|0.7142857142857143|8|2|1|23|2|0.6875795926365253|0.2323336297400433|3.175876216674258|0.0562986039694608|1|0|False|1|1
20299|(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium|CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1|23|318.5250000000002|4.721100000000004|20.23|1|1|0.7142857142857143|8|2|1|23|2|0.6875795926365253|0.2323336297400433|3.175876216674258|0.0562986039694608|1|0|False|1|1
20300|1-(4-fluorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-2H-naphthalen-1-ol|COc1ccc2c(c1)CCC(c1ccccc1)C2(O)c1ccc(F)cc1|26|348.41700000000003|4.800200000000004|29.46|2|1|0.217391304347826|3|4|3|26|4|0.7366225274091377|0.4608417838840951|2.927788149844732|0.3446023935221038|1|0|False|1|1
20301|4-(4-fluorophenyl)-7-methoxy-3-phenyl-1,2-dihydronaphthalene|COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(F)cc1|25|330.402|5.739600000000004|9.23|1|0|0.1304347826086956|3|4|3|25|0|0.5948639621784382|0.2422074135737517|1.9868305828573585|-0.1225803462093919|0|0|False|1|1
20303|N-benzo[c]acridin-7-yl-N'-(2-chloroethyl)-N'-ethylethane-1,2-diamine|CCN(CCCl)CCNc1c2ccccc2nc2c1ccc1ccccc12|27|377.91900000000015|5.513800000000004|28.16|3|1|0.2608695652173913|7|4|4|27|0|0.2611342122024875|0.5518848670765902|2.334391979364799|-0.857343319501922|0|0|True|1|1
20308|N,N,2-trimethyl-4-[(4-nitrophenyl)diazenyl]aniline|Cc1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1N(C)C|21|284.3190000000001|4.384620000000004|71.1|5|0|0.2|4|2|2|21|0|0.4747458171937406|0.6220425240271251|2.4053624533234164|-1.4686141450606571|1|0|True|1|1
20309|N,N,2-trimethyl-4-[(3-nitrophenyl)diazenyl]aniline|Cc1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1N(C)C|21|284.3190000000001|4.384620000000004|71.1|5|0|0.2|4|2|2|21|0|0.4747458171937406|0.6220425240271251|2.477340967912274|-1.6049334307168|1|0|True|1|1
20311|1-methoxy-4-(trimethoxymethyl)benzene|COc1ccc(C(OC)(OC)OC)cc1|15|212.245|1.7447|36.92|4|0|0.4545454545454545|5|1|1|15|0|0.6966119873941815|0.3434502869698431|2.487232180717612|-0.0805990719165266|1|0|False|1|1
20316|trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium;chloride|CC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C|21|299.463|4.384000000000004|3.24|2|0|0.3333333333333333|3|3|2|21|2|0.7736193383848755|0.4074500784001495|2.975275504910851|-0.525756955558638|1|0|True|1|1
20323|2-(4,6-dimethylpyrimidin-2-yl)-1-(4-nitrophenyl)guanidine|Cc1cc(C)nc(N=C(N)Nc2ccc([N+](=O)[O-])cc2)n1|21|286.295|2.05994|119.33|5|2|0.1538461538461538|3|2|2|21|0|0.3854899255846609|0.6576529497381576|2.3566239917849554|-1.5762536690064433|1|0|False|1|1
20325|1-phenylphenanthrene|c1ccc(-c2cccc3c2ccc2ccccc23)cc1|20|254.332|5.660000000000004|0.0|0|0|0.0|1|4|4|20|0|0.3843715491889722|0.2446495510004335|1.491866564622207|-0.2066613533779199|0|0|False|1|1
20326|1-ethoxy-4-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]benzene|CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1|23|373.707|5.986100000000004|18.46|2|0|0.3333333333333333|6|2|2|23|0|0.5792773097216808|0.3517091884113582|2.140572705666141|-0.3850276825787347|0|0|False|1|1
20327|1-propoxy-4-[2,2,2-trichloro-1-(4-propoxyphenyl)ethyl]benzene|CCCOc1ccc(C(c2ccc(OCCC)cc2)C(Cl)(Cl)Cl)cc1|25|401.761|6.766300000000005|18.46|2|0|0.4|8|2|2|25|0|0.4544964367736082|0.344438118039761|2.220987280132688|-0.325453097073316|0|0|False|1|1
20328|1-chloro-3-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene|Clc1ccc(C(c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1|19|354.491|6.495500000000002|0.0|0|0|0.1428571428571428|2|2|2|19|2|0.5403341220433435|0.2970557187703225|2.614875387224941|-0.7450022604712684|0|0|False|1|1
20331|3-(5-nitrofuran-2-yl)-1-phenylprop-2-en-1-one|O=C(C=Cc1ccc([N+](=O)[O-])o1)c1ccccc1|18|243.218|3.0839000000000016|73.35|4|0|0.0|4|2|2|18|0|0.3577049627442441|0.5721110835831404|2.101824475765669|-0.931883348862389|1|0|False|1|1
20345|(2R,3R,4S,5R)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol|OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O|25|347.3310000000001|-0.3571000000000001|138.69|10|4|0.4|5|4|3|25|8|0.4871717938422192|0.3043936414625134|3.618453934488053|0.241812224380564|1|0|False|1|1
20346|1,3-diethyl-1,3-diphenylthiourea|CCN(C(=S)N(CC)c1ccccc1)c1ccccc1|20|284.428|4.324300000000004|6.48|1|0|0.2352941176470588|4|2|2|20|0|0.7718632135997391|0.179133804903417|2.189437252881316|-0.991266864454045|1|0|False|1|1
20349|(4-chlorophenyl)-phenyldiazene|Clc1ccc(N=Nc2ccccc2)cc1|15|216.67100000000005|4.7554000000000025|24.72|2|0|0.0|2|2|2|15|0|0.6472325326798173|0.2721274072348895|1.8556551467759448|-1.04564318899594|1|0|True|1|1
20351|5-[2-(diethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CCN(CC)CCN1C(=O)c2ccccc2Nc2ccccc21|23|309.41300000000007|3.7322000000000015|35.58|3|1|0.3157894736842105|5|3|2|23|0|0.9138249880468804|0.5581342968341372|2.1325313813654425|-0.9923023106266998|1|0|False|1|1
20353|4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid|Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2|38|530.7900000000005|8.904860000000003|72.83000000000001|4|1|0.7575757575757576|16|2|1|38|6|0.1705634604813742|0.419771703400262|3.926564065409633|1.1963362537840132|0|0|False|1|1
20356|4-[[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]methyl]-1,3-dioxolan-2-one|COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCC2COC(=O)O2)cc1|32|428.4840000000002|5.514700000000006|53.99000000000001|5|0|0.2222222222222222|6|5|3|32|2|0.4844289380005405|0.7662586582548858|2.9333284794364083|0.2680464382257282|0|1|False|1|1
20362|3-isoquinolin-2-ium-2-ylpropyl(trimethyl)azanium;dibromide|C[N+](C)(C)CCC[n+]1ccc2ccccc2c1|17|230.355|2.2236|3.88|0|0|0.4|4|2|2|17|0|0.5599807599441878|0.2954884942019495|2.683330043379017|0.3912498725685646|1|0|False|1|1
20363|3-isoquinolin-2-ium-2-ylpropyl(trimethyl)azanium|C[N+](C)(C)CCC[n+]1ccc2ccccc2c1|17|230.355|2.2236|3.88|0|0|0.4|4|2|2|17|0|0.5599807599441878|0.2954884942019495|2.683330043379017|0.3912498725685646|1|0|False|1|1
20373|(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)methanol|CC1(c2cccs2)OCC(CO)O1|13|200.259|1.3285|38.69|4|1|0.5555555555555556|2|2|1|13|4|0.7823622431636794|0.3482336727798426|3.72953113388262|0.0267300268660846|1|0|False|1|1
20379|1-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethylamino]-6-methylpyrimidin-2-yl]guanidine|CCN(CC)CCNc1cc(C)nc(N=C(N)Nc2ccc(Cl)cc2)n1|26|375.9080000000001|3.25042|91.46|5|3|0.3888888888888889|8|2|2|26|0|0.484254423727624|0.732413602299887|2.5361886043214046|-1.7435324706174384|1|0|False|1|1
20380|2-[(4-methylphenyl)diazenyl]-1-phenylbutane-1,3-dione|CC(=O)C(N=Nc1ccc(C)cc1)C(=O)c1ccccc1|21|280.327|3.919220000000003|58.86|4|0|0.1764705882352941|5|2|2|21|2|0.4732288393802542|0.5965707312750359|2.723169898652701|-0.3783951219657047|1|0|True|1|1
20384|2-[3-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-1-phenylethanone;hydrochloride|CC1N(CC(=O)c2ccccc2)CCCC1(C)c1cccc(O)c1|24|323.436|4.017100000000004|40.540000000000006|3|1|0.3809523809523809|4|3|2|24|4|0.8641312600696067|0.5718286799662696|3.076829654416338|0.2392873267880667|1|0|False|1|1
20385|2-[3-(3-hydroxyphenyl)-2,3-dimethylpiperidin-1-yl]-1-phenylethanone|CC1N(CC(=O)c2ccccc2)CCCC1(C)c1cccc(O)c1|24|323.436|4.017100000000004|40.540000000000006|3|1|0.3809523809523809|4|3|2|24|4|0.8641312600696067|0.5718286799662696|3.076829654416338|0.2392873267880667|1|0|False|1|1
20387|4-(2,4-dihydroxyphenyl)benzene-1,3-diol|Oc1ccc(-c2ccc(O)cc2O)c(O)c1|16|218.208|2.176|80.92|4|4|0.0|1|2|2|16|0|0.5909802894343194|0.3839250337628352|2.072221107567774|0.7319718063801188|1|0|False|1|1
20393|2-(2-ethylhexoxycarbonyl)benzoic acid|CCCCC(CC)COC(=O)c1ccccc1C(=O)O|20|278.348|3.758000000000002|63.60000000000001|3|1|0.5|8|1|1|20|2|0.735324214511175|0.4265119637521121|2.3827629222548534|0.2228990602514664|1|0|False|1|1
20396|[2-methyl-2-(2-methylphenyl)-1,3-dioxolan-4-yl]methanol|Cc1ccccc1C1(C)OCC(CO)O1|15|208.257|1.5754199999999998|38.69|3|1|0.5|2|2|1|15|4|0.8015082351208356|0.3037108260892239|3.27973947149268|0.7569488857243402|1|0|False|1|1
20397|(2-phenyl-2-propyl-1,3-dioxolan-4-yl)methanol|CCCC1(c2ccccc2)OCC(CO)O1|16|222.284|2.0472|38.69|3|1|0.5384615384615384|4|2|1|16|4|0.8469789975226514|0.3536054825696373|3.245839443421711|0.9299503434942252|1|0|False|1|1
20399|3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one|O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O|22|304.254|1.1862999999999997|127.45000000000002|7|5|0.1333333333333333|1|3|2|22|4|0.5005308756296323|0.245200371685873|3.4011043252601354|2.073399460159546|1|0|True|1|1
20400|2-(5-hydroxy-1H-indol-3-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCc1c[nH]c2ccc(O)cc12|15|205.281|0.5605000000000002|40.46|1|3|0.3333333333333333|3|2|2|15|0|0.6730582228015796|0.285485100536119|3.419925426496225|0.4762878828427668|1|0|False|1|1
20407|N-(4-oxo-5-phenyl-5,6-dihydro-1,3-thiazin-2-yl)acetamide|CC(=O)NC1=NC(=O)C(c2ccccc2)CS1|17|248.307|1.5356999999999998|58.53|3|1|0.25|1|2|1|17|2|0.819705345542511|0.3260408421610718|2.8883581142983754|-0.5999205643365765|1|0|False|1|1
20415|2-(3,4-dimethylanilino)pyridine-3-carboxylic acid|Cc1ccc(Nc2ncccc2C(=O)O)cc1C|18|242.278|3.1402400000000004|62.22|3|2|0.1428571428571428|3|2|2|18|0|0.8675120680939019|0.5547130983283071|1.808447118299608|-1.4397271938835887|1|0|False|1|1
20419|1-amino-4-anilinoanthracene-9,10-dione|Nc1ccc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O|24|314.34400000000005|3.7878000000000025|72.19|4|2|0.0|2|4|3|24|0|0.5521951771719605|0.7223819019874472|1.993836817367944|-0.3334442402508208|1|0|True|1|1
20426|1-chloro-4-[2,2,2-tribromo-1-(4-chlorophenyl)ethyl]benzene|Clc1ccc(C(c2ccc(Cl)cc2)C(Br)(Br)Br)cc1|19|487.844|6.963800000000003|0.0|0|0|0.1428571428571428|2|2|2|19|0|0.4015246777991078|0.3174791412659519|2.353793913938718|-0.4051492715290263|0|0|False|1|1
20430|4-butoxy-6-chloro-N-ethyl-1,3,5-triazin-2-amine|CCCCOc1nc(Cl)nc(NCC)n1|15|230.699|2.1357|59.93000000000001|5|1|0.6666666666666666|6|1|1|15|0|0.7590989152497235|0.493687285860598|2.3316638880346865|-1.16819235667736|1|0|False|1|1
20431|disodium;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate|Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1|40|576.6080000000004|4.374240000000003|172.59999999999997|10|2|0.0714285714285714|6|5|4|40|0|0.2763228982435964|0.3904699016655538|3.043692528737457|-0.3598335342750199|0|1|True|1|1
20432|5-methyl-2-[[4-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid|Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1|40|578.6240000000004|5.059440000000003|166.93999999999997|8|4|0.0714285714285714|6|5|4|40|0|0.1999915219250261|0.3536139720557095|2.6418343469192767|-0.2693933054688949|0|1|True|1|1
20437|2-chloro-4,6-bis(methylsulfanyl)-1,3,5-triazine|CSc1nc(Cl)nc(SC)n1|11|207.711|1.9688|38.67|5|0|0.4|2|1|1|11|0|0.6938016758692914|0.3083141054890967|2.75188956706646|-1.2603067275531543|1|0|False|1|1
20438|2-azido-4,6-bis(methylsulfanyl)-1,3,5-triazine|CSc1nc(N=[N+]=[N-])nc(SC)n1|13|214.279|2.2572|87.43|6|0|0.4|3|1|1|13|0|0.3330668623227604|0.3562607784507533|3.481270519239596|-0.8272501845248998|1|0|True|1|1
20440|4-chloro-6-methoxy-N-propyl-1,3,5-triazin-2-amine|CCCNc1nc(Cl)nc(OC)n1|13|202.645|1.3555|59.93000000000001|5|1|0.5714285714285714|4|1|1|13|0|0.7990139772582554|0.4579383395444862|2.326474365393441|-1.445448767206877|1|0|False|1|1
20443|2,2-dithiophen-2-ylacetic acid|O=C(O)C(c1cccs1)c1cccs1|14|224.306|3.0261000000000013|37.3|3|1|0.1|3|2|2|14|0|0.8697230572948278|0.4753836337484621|2.4199305856921374|-0.9801168061287856|1|0|False|1|1
20450|pyrano[3,2-g]chromene-2,8-dione|O=c1ccc2cc3ccc(=O)oc3cc2o1|16|214.176|1.8994|60.42|4|0|0.0|0|3|3|16|0|0.4232471835796701|0.461726763378679|2.22496018103395|0.4216003567756562|1|0|False|1|1
20452|1-methyl-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene|Cc1ccc(C(c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1|19|313.655|5.805540000000003|0.0|0|0|0.25|2|2|2|19|0|0.6140938519602953|0.2868077958404217|2.09327586660144|-0.2858298386672579|0|0|False|1|1
20459|4-chloro-N-ethyl-6-propoxy-1,3,5-triazin-2-amine|CCCOc1nc(Cl)nc(NCC)n1|14|216.672|1.7455999999999996|59.93000000000001|5|1|0.625|5|1|1|14|0|0.812714772835452|0.4794813538417116|2.386682952556044|-1.346506716930957|1|0|False|1|1
20460|4-chloro-6-propoxy-N-propyl-1,3,5-triazin-2-amine|CCCNc1nc(Cl)nc(OCCC)n1|15|230.699|2.1357|59.93000000000001|5|1|0.6666666666666666|6|1|1|15|0|0.8114709585124343|0.493687285860598|2.331624327595126|-1.4664512924198936|1|0|False|1|1
20461|4-chloro-N-propan-2-yl-6-propan-2-yloxy-1,3,5-triazin-2-amine|CC(C)Nc1nc(Cl)nc(OC(C)C)n1|15|230.699|2.1324999999999994|59.93000000000001|5|1|0.6666666666666666|4|1|1|15|0|0.8588546978792513|0.4776699217296307|2.5103692726500704|-1.130322292821853|1|0|False|1|1
20462|4-chloro-N-ethyl-6-prop-2-enoxy-1,3,5-triazin-2-amine|C=CCOc1nc(Cl)nc(NCC)n1|14|214.656|1.5215999999999996|59.93000000000001|5|1|0.375|5|1|1|14|0|0.7535467313960356|0.476528684415202|2.635093603443618|-1.1500964453675286|1|0|False|1|1
20463|4-chloro-6-prop-2-enoxy-N-prop-2-enyl-1,3,5-triazin-2-amine|C=CCNc1nc(Cl)nc(OCC=C)n1|15|226.667|1.6876999999999998|59.93000000000001|5|1|0.2222222222222222|6|1|1|15|0|0.748373161378197|0.4880385954498941|2.833283668254466|-1.2426844821323069|1|0|False|1|1
20464|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide|CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O|20|273.336|2.22302|56.03|4|1|0.3333333333333333|4|2|2|20|0|0.928306405701063|0.6734470707872611|1.9746853058809464|-1.61380588926134|1|0|False|1|1
20468|5-chloro-2-(4-chloro-2-hydroxy-6-methylphenyl)sulfanyl-3-methylphenol|Cc1cc(Cl)cc(O)c1Sc1c(C)cc(Cl)cc1O|19|315.221|5.172640000000004|40.46|3|2|0.1428571428571428|2|2|2|19|0|0.8026997345551523|0.5040589952646629|2.739809124519992|-0.3308873882676789|0|0|False|1|1
20477|3-[9-(2-carboxyethyl)fluoren-9-yl]propanoic acid|O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2ccccc21|23|310.34900000000005|3.6827000000000014|74.6|2|2|0.2631578947368421|6|3|2|23|0|0.8531494740367471|0.541433621881804|2.249475867648389|0.4541916843184782|1|0|False|1|1
20478|3-[9-(2-cyanoethyl)fluoren-9-yl]propanenitrile|N#CCCC1(CCC#N)c2ccccc2-c2ccccc21|21|272.35100000000006|4.560660000000004|47.58|2|0|0.2631578947368421|4|3|2|21|0|0.8186467677039586|0.3865027097997561|2.5624567351862666|-0.0431938361579571|1|0|False|1|1
20482|1,2,2-triphenylethanol|OC(c1ccccc1)C(c1ccccc1)c1ccccc1|21|274.363|4.552100000000004|20.23|1|1|0.1|4|3|3|21|2|0.7395591154098282|0.3450801804859812|2.000193001194827|0.1315171327165666|1|0|False|1|1
20489|5,8-dihydroxy-7-methoxy-2-phenylchromen-4-one|COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1O|21|284.267|2.879800000000001|79.9|5|2|0.0625|2|3|3|21|0|0.7072173091292764|0.7222715149348945|2.2251573101323|1.341401641266772|1|0|False|1|1
20491|2-morpholin-4-yl-1-phenylethanol|OC(CN1CCOCC1)c1ccccc1|15|207.273|1.0521999999999998|32.7|3|1|0.5|3|2|1|15|2|0.8039082318263425|0.3107668576916743|2.18873129461838|-1.1587768888308732|1|0|False|1|1
20495|3-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-N-methylpropanamide|CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1|30|442.0280000000002|4.380100000000004|35.580000000000005|4|1|0.375|6|4|2|30|0|0.6153280932074596|0.7263792842996174|2.5667180645684304|-1.0408822092054335|1|1|True|1|1
20499|2-[(furan-2-ylmethyldisulfanyl)methyl]furan|c1coc(CSSCc2ccco2)c1|14|226.322|3.954200000000003|26.28|4|0|0.2|5|2|2|14|0|0.5692555915155805|0.4625431907628095|2.77599926701082|-0.5941804425726144|1|0|False|1|1
20502|(3-benzoyloxiran-2-yl)-phenylmethanone|O=C(c1ccccc1)C1OC1C(=O)c1ccccc1|19|252.269|2.5196000000000005|46.67|3|0|0.125|4|3|2|19|4|0.6201617177296828|0.4565974580293324|2.7086604710384563|0.0217215185931526|1|0|False|1|1
20504|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine|CCCCNCC1COc2ccccc2O1|16|221.3|2.2161|30.49|3|1|0.5384615384615384|5|2|1|16|2|0.7732783443593066|0.3419813436455567|2.474812266398624|-0.2439331737641563|1|0|False|1|1
20505|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylpropan-1-amine|CC(C)CNCC1COc2ccccc2O1|16|221.3|2.072|30.49|3|1|0.5384615384615384|4|2|1|16|2|0.8439841742135321|0.3330082756060569|2.53582679710381|-0.2039248118809625|1|0|False|1|1
20506|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pentan-1-amine|CCCCCNCC1COc2ccccc2O1|17|235.327|2.6062000000000003|30.49|3|1|0.5714285714285714|6|2|1|17|2|0.7687881281785403|0.3516282892535871|2.4652321142983773|-0.1128096968696176|1|0|False|1|1
20515|4-chloro-6-methoxy-N-propan-2-yl-1,3,5-triazin-2-amine|COc1nc(Cl)nc(NC(C)C)n1|13|202.64500000000004|1.3538999999999997|59.93000000000001|5|1|0.5714285714285714|3|1|1|13|0|0.802089164875585|0.4343892454841443|2.4463738159428914|-1.1504922278917535|1|0|False|1|1
20516|4-chloro-6-methoxy-N-prop-2-enyl-1,3,5-triazin-2-amine|C=CCNc1nc(Cl)nc(OC)n1|13|200.629|1.1314999999999995|59.93000000000001|5|1|0.2857142857142857|4|1|1|13|0|0.7388276493285983|0.4549010899861638|2.642632057701133|-1.2991441424157233|1|0|False|1|1
20517|7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5H-[1,3]dioxolo[4,5-f]indole|COc1ccccc1N1CCN(CCc2c[nH]c3cc4c(cc23)OCO4)CC1|28|379.4600000000002|3.2699000000000016|49.96000000000001|5|1|0.3636363636363636|5|5|3|28|0|0.7373902108245823|0.8589289388262065|2.263066488128836|-0.7874628368530143|1|0|False|1|1
20520|[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium;chloride|CC[N+](CC)=c1ccc2nc3c(cc(NCc4ccccc4)c4ccccc43)oc-2c1|31|408.5250000000001|5.5099000000000045|41.07|3|1|0.1851851851851851|5|5|3|31|0|0.2368140720256061|0.6948843837141738|2.700445039189887|-0.6991646468558387|0|1|False|1|1
20521|[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium|CC[N+](CC)=c1ccc2nc3c(cc(NCc4ccccc4)c4ccccc43)oc-2c1|31|408.5250000000001|5.5099000000000045|41.07|3|1|0.1851851851851851|5|5|3|31|0|0.2368140720256061|0.6948843837141738|2.700445039189887|-0.6991646468558387|0|1|False|1|1
20523|N,N'-diphenylhexanediamide|O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1|22|296.37000000000006|3.824200000000002|58.2|2|2|0.2222222222222222|7|2|2|22|0|0.7629699829339126|0.5171501456195007|1.4458719148790635|-0.7127949568276817|1|0|False|1|1
20527|N-hydroxy-N-(4-phenylphenyl)acetamide|CC(=O)N(O)c1ccc(-c2ccccc2)cc1|17|227.263|3.0957000000000017|40.540000000000006|2|1|0.0714285714285714|2|2|2|17|0|0.6322637154927853|0.3682625957277913|1.8659973510713268|-0.2830590631608705|1|0|False|1|1
20528|1-(2-hydroxyethylamino)anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(NCCO)cccc21|20|267.284|1.8662|66.4|4|2|0.125|3|3|2|20|0|0.759916301692431|0.6582209561681777|1.976915795391438|-0.0561392294173499|1|0|True|1|1
20531|methyl-[3-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)propyl]azanium;chloride|C[NH2+]CCCN1C(=O)c2ccccc2Nc2ccccc21|21|282.3670000000001|1.9737000000000005|48.95|2|2|0.2352941176470588|4|3|2|21|0|0.8424281067174201|0.4671910004464942|2.8493672017688656|-0.6324672260131953|1|0|False|1|1
20532|5-[3-(methylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CNCCCN1C(=O)c2ccccc2Nc2ccccc21|21|281.35900000000004|2.999900000000001|44.370000000000005|3|2|0.2352941176470588|4|3|2|21|0|0.8467833399157306|0.5644869435043887|2.077369219423342|-0.6028105942502906|1|0|False|1|1
20537|1,2,3,4-tetramethylphenanthrene|Cc1c(C)c(C)c2c(ccc3ccccc32)c1C|18|234.342|5.226680000000004|0.0|0|0|0.2222222222222222|0|3|3|18|0|0.4673147828071938|0.2592958866209459|1.9487668106072995|-0.145464635339511|0|0|False|1|1
20538|3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium;dichloride|C[NH+](C)CCCN1C(=O)C[NH+]=C(c2ccccn2)c2cc(Br)ccc21|25|403.3240000000001|-0.3566999999999956|51.61|2|2|0.3157894736842105|5|3|2|25|0|0.7170887055458103|0.5160603142569824|3.972352427942623|-0.8176022915397919|1|0|False|1|1
20539|7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-one|CN(C)CCCN1C(=O)C[NH+]=C(c2ccccn2)c2cc(Br)ccc21|25|402.3160000000001|1.0604000000000016|50.41|3|1|0.3157894736842105|5|3|2|25|0|0.8141460529307671|0.6407568713226878|3.1756837388852013|-1.1899120246087922|1|0|False|1|1
20542|1-methyl-4-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperazine|CN1CCN(CCC=C2c3ccccc3CCc3ccccc32)CC1|25|332.4910000000001|3.8544000000000014|6.48|2|0|0.391304347826087|3|4|2|25|0|0.8421384502099188|0.2139768453995676|2.234127119752527|-0.333493240059196|1|0|True|1|1
20545|1-[2-ethyl-3-(4-methoxyphenyl)pentyl]-4-methoxybenzene|CCC(Cc1ccc(OC)cc1)C(CC)c1ccc(OC)cc1|23|312.45300000000003|5.466300000000006|18.46|2|0|0.4285714285714285|8|2|2|23|4|0.6435472048266373|0.3211475015209531|2.659142693709935|0.1099238901567173|0|0|False|1|1
20549|1,4-bis(2-hydroxyethylamino)anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(NCCO)ccc(NCCO)c21|24|326.35200000000003|1.2703999999999998|98.66|6|4|0.2222222222222222|6|3|2|24|0|0.5444540630941028|0.5073790833112714|2.2968097270669414|-0.0970060546972916|1|0|True|1|1
20551|disodium;3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate|Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c1C(=O)c1ccccc1C2=O|44|632.7160000000002|5.607920000000005|172.6|10|2|0.1875|6|5|4|44|0|0.2241514743894628|0.3706495366242676|3.344712352291106|-0.3686013731753135|0|1|True|1|1
20552|3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid|Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1ccccc1C2=O|44|634.7320000000003|6.293120000000006|166.93999999999997|8|4|0.1875|6|5|4|44|0|0.155819183731286|0.3342265838185574|3.0340422088752|-0.2641982879341318|0|1|True|1|1
20554|1-phenyl-4-piperidin-1-ylbutan-1-one|O=C(CCCN1CCCCC1)c1ccccc1|17|231.33900000000003|3.135400000000001|20.31|2|0|0.5333333333333333|5|2|1|17|0|0.7255774173910012|0.2177543279126167|1.5948711972251726|-0.9500396050374176|1|0|False|1|1
20555|2-bromo-4-methyl-1-propan-2-ylbenzene|Cc1ccc(C(C)C)c(Br)c1|11|213.118|3.8809200000000015|0.0|0|0|0.4|1|1|1|11|0|0.6635177888795908|0.1700984579228483|1.852737206323754|-0.7179214831793819|1|0|False|1|1
20556|3,7-bis(3-hydroxypropyl)-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one;chloride|O=C1C2(c3ccccc3)CN(CCCO)CC1(c1ccccc1)CN(CCCO)C2|30|408.54200000000014|1.8275|64.01|5|2|0.48|8|4|2|30|0|0.6978039205586296|0.8140912442856103|3.426226008769129|0.04822130294885|1|0|False|1|1
20557|3,7-bis(3-hydroxypropyl)-1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one|O=C1C2(c3ccccc3)CN(CCCO)CC1(c1ccccc1)CN(CCCO)C2|30|408.54200000000014|1.8275|64.01|5|2|0.48|8|4|2|30|0|0.6978039205586296|0.8140912442856103|3.426226008769129|0.04822130294885|1|0|False|1|1
20570|4-[1-(4-aminophenyl)-2,2,2-trichloroethyl]aniline|Nc1ccc(C(c2ccc(N)cc2)C(Cl)(Cl)Cl)cc1|19|315.631|4.353100000000002|52.04|2|2|0.1428571428571428|2|2|2|19|0|0.6390671129431328|0.4384078477321317|2.3804450973706697|-0.0908639711913052|1|0|True|1|1
20571|1-(2-aminonaphthalen-1-yl)naphthalen-2-amine|Nc1ccc2ccccc2c1-c1c(N)ccc2ccccc12|22|284.362|4.8244000000000025|52.04|2|2|0.0|1|4|4|22|0|0.4920546727273306|0.3854583080098533|1.9347469135154576|-0.0987359195992772|1|0|False|1|1
20577|trimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium;iodide|C[N+](C)(C)CCOC(=O)Nc1ccccc1|16|223.296|1.9413|38.33|2|1|0.4166666666666667|4|1|1|16|0|0.7921489713128146|0.2876418478656071|2.017885887935744|-0.4288696433625374|1|0|False|1|1
20578|trimethyl-[2-(phenylcarbamoyloxy)ethyl]azanium|C[N+](C)(C)CCOC(=O)Nc1ccccc1|16|223.296|1.9413|38.33|2|1|0.4166666666666667|4|1|1|16|0|0.7921489713128146|0.2876418478656071|2.017885887935744|-0.4288696433625374|1|0|False|1|1
20584|5-chloro-3,9-dimethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9-pentaene|CC1=NCCc2cn(C)c3c(Cl)ccc1c23|16|232.714|3.1968000000000014|17.29|2|0|0.3076923076923077|0|3|2|16|0|0.6639295300209764|0.2277115147138176|3.0424038599637173|-0.1349291566563875|1|0|False|1|1
20593|11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepin-11-ol|CN(C)CCCC1(O)c2ccccc2COc2ccccc21|22|297.398|3.1567000000000016|32.7|3|1|0.3684210526315789|4|3|2|22|2|0.9407156698459156|0.5250373732974039|2.859560494040183|0.1674621267911408|1|0|False|1|1
20598|3-[2-(azepan-1-yl)ethyl]-2-phenyl-1H-indole|c1ccc(-c2[nH]c3ccccc3c2CCN2CCCCCC2)cc1|24|318.46400000000006|5.2534000000000045|19.03|1|1|0.3636363636363636|4|4|3|24|0|0.6955422455205722|0.356911546866162|1.9379789578361724|-0.5735539863656333|0|0|False|1|1
20601|5,6-diphenyl-2H-1,2,4-triazin-3-one|O=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1|19|249.273|2.4989|58.64|3|1|0.0|2|3|3|19|0|0.7587182569754325|0.5524541606039601|1.8974714709970435|-0.8547592366833684|1|0|False|1|1
20612|6-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(-c2ccc(Cl)cc2)n1|15|221.651|1.3564|90.71|5|2|0.0|1|2|2|15|0|0.7587891676851278|0.5536675675863013|1.952592459463257|-1.39582287805392|1|0|False|1|1
20617|2-bromo-4,6-dichlorophenol|Oc1c(Cl)cc(Cl)cc1Br|10|241.899|3.4615|20.23|1|1|0.0|0|1|1|10|0|0.737850940592482|0.1674881596209698|2.068355165492081|-0.6321154543089199|1|0|False|1|1
20621|2,4-dibromo-6-chlorophenol|Oc1c(Cl)cc(Br)cc1Br|10|286.35|3.5706|20.23|1|1|0.0|0|1|1|10|0|0.7727726948465352|0.1757354482665072|2.1997604909358675|-0.3292786715172199|1|0|False|1|1
20624|2-[(4,4-diphenylcyclohexyl)-(2-hydroxyethyl)amino]ethanol|OCCN(CCO)C1CCC(c2ccccc2)(c2ccccc2)CC1|25|339.4790000000001|3.201900000000001|43.7|3|2|0.4545454545454545|7|3|2|25|0|0.8140503904628014|0.6168935196493366|2.397361457462207|-0.089463249284744|1|0|False|1|1
20626|5-[(4-chlorophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1|24|362.794|4.860900000000003|99.32|5|2|0.0|3|3|3|24|0|0.5128673895383672|0.8287727496027167|2.4434621954940354|-0.7425106202314625|1|0|True|1|1
20627|3-nitro-N-phenylaniline|O=[N+]([O-])c1cccc(Nc2ccccc2)c1|16|214.224|3.338400000000001|55.17|3|1|0.0|3|2|2|16|0|0.6293026950858532|0.5201837746574886|1.5419926225055214|-1.4582371058779375|1|0|False|1|1
20628|N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine|CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12|24|324.3840000000001|3.6598000000000015|71.3|5|1|0.2777777777777778|6|3|3|24|0|0.3241605091955102|0.8777975763877909|2.2458762429040444|-1.055323594199442|1|0|True|1|1
20632|tridecan-6-ylbenzene|CCCCCCCC(CCCCC)c1ccccc1|19|260.465|6.711000000000007|0.0|0|0|0.6842105263157895|11|1|1|19|2|0.3877326424629537|0.1666833118337416|2.213889077380939|0.3784619907088474|0|0|False|1|1
20633|tridecan-5-ylbenzene|CCCCCCCCC(CCCC)c1ccccc1|19|260.465|6.711000000000007|0.0|0|0|0.6842105263157895|11|1|1|19|2|0.3877326424629537|0.1666833118337416|2.224822503954366|0.4055885316759|0|0|False|1|1
20634|tridecan-4-ylbenzene|CCCCCCCCCC(CCC)c1ccccc1|19|260.465|6.711000000000007|0.0|0|0|0.6842105263157895|11|1|1|19|2|0.3877326424629537|0.1666833118337416|2.2362141123459747|0.4726194249829527|0|0|False|1|1
20635|tridecan-3-ylbenzene|CCCCCCCCCCC(CC)c1ccccc1|19|260.465|6.711000000000007|0.0|0|0|0.6842105263157895|11|1|1|19|2|0.3877326424629537|0.1666833118337416|2.206069776681637|0.4205675453208158|0|0|False|1|1
20636|tridecan-2-ylbenzene|CCCCCCCCCCCC(C)c1ccccc1|19|260.465|6.711000000000007|0.0|0|0|0.6842105263157895|11|1|1|19|2|0.3877326424629537|0.1666833118337416|2.122157049408912|0.2394808164745895|0|0|False|1|1
20637|tetradecan-7-ylbenzene|CCCCCCCC(CCCCCC)c1ccccc1|20|274.492|7.101100000000008|0.0|0|0|0.7|12|1|1|20|2|0.3564506225023732|0.1676160956059736|2.2379095824911666|0.359538891173405|0|0|False|1|1
20638|tetradecan-6-ylbenzene|CCCCCCCCC(CCCCC)c1ccccc1|20|274.492|7.101100000000008|0.0|0|0|0.7|12|1|1|20|2|0.3564506225023732|0.1676160956059736|2.2379095824911666|0.359538891173405|0|0|False|1|1
20639|tetradecan-5-ylbenzene|CCCCCCCCCC(CCCC)c1ccccc1|20|274.492|7.101100000000008|0.0|0|0|0.7|12|1|1|20|2|0.3564506225023732|0.1676160956059736|2.2482774870004523|0.385309105092105|0|0|False|1|1
20640|tetradecan-4-ylbenzene|CCCCCCCCCCC(CCC)c1ccccc1|20|274.492|7.101100000000008|0.0|0|0|0.7|12|1|1|20|2|0.3564506225023732|0.1676160956059736|2.259079874268356|0.448988453733805|0|0|False|1|1
20641|tetradecan-3-ylbenzene|CCCCCCCCCCCC(CC)c1ccccc1|20|274.492|7.101100000000008|0.0|0|0|0.7|12|1|1|20|2|0.3564506225023732|0.1676160956059736|2.2304947283797603|0.399539168054775|0|0|False|1|1
20642|tetradecan-2-ylbenzene|CCCCCCCCCCCCC(C)c1ccccc1|20|274.492|7.101100000000008|0.0|0|0|0.7|12|1|1|20|2|0.3564506225023732|0.1676160956059736|2.1509223145866585|0.22750677565086|0|0|False|1|1
20654|undecan-4-ylbenzene|CCCCCCCC(CCC)c1ccccc1|17|232.411|5.930800000000006|0.0|0|0|0.6470588235294118|9|1|1|17|2|0.4627567243078995|0.1880097036189577|2.193410469086446|0.5282217102750648|0|0|False|1|1
20655|undecan-3-ylbenzene|CCCCCCCCC(CC)c1ccccc1|17|232.411|5.930800000000006|0.0|0|0|0.6470588235294118|9|1|1|17|2|0.4627567243078995|0.1880097036189577|2.1595749902795376|0.4700460800644412|0|0|False|1|1
20656|undecan-2-ylbenzene|CCCCCCCCCC(C)c1ccccc1|17|232.41100000000003|5.930800000000006|0.0|0|0|0.6470588235294118|9|1|1|17|2|0.4627567243078995|0.1880097036189577|2.0653872351774964|0.2676550301774824|0|0|False|1|1
20657|decan-5-ylbenzene|CCCCCC(CCCC)c1ccccc1|16|218.384|5.5407000000000055|0.0|0|0|0.625|8|1|1|16|2|0.5024112147657873|0.2087335340774426|2.1601294726890963|0.4149854635201313|0|0|False|1|1
20658|decan-4-ylbenzene|CCCCCCC(CCC)c1ccccc1|16|218.384|5.5407000000000055|0.0|0|0|0.625|8|1|1|16|2|0.5024112147657873|0.2087335340774426|2.173749874026889|0.5612355671672563|0|0|False|1|1
20659|decan-2-ylbenzene|CCCCCCCCC(C)c1ccccc1|16|218.384|5.5407000000000055|0.0|0|0|0.625|8|1|1|16|2|0.5024112147657873|0.2087335340774426|2.0373772987760503|0.284383469563575|0|0|False|1|1
20660|undecan-6-ylbenzene|CCCCCC(CCCCC)c1ccccc1|17|232.411|5.930800000000006|0.0|0|0|0.6470588235294118|9|1|1|17|0|0.4627567243078995|0.1880097036189577|1.7515409931435393|0.3602566551734177|0|0|False|1|1
20661|undecan-5-ylbenzene|CCCCCCC(CCCC)c1ccccc1|17|232.411|5.930800000000006|0.0|0|0|0.6470588235294118|9|1|1|17|2|0.4627567243078995|0.1880097036189577|2.180623969871375|0.4533048295201236|0|0|False|1|1
20663|2-[3-chloro-N-(2-hydroxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethanol|O=[N+]([O-])c1ccc(N=Nc2ccc(N(CCO)CCO)cc2Cl)cc1|25|364.7890000000001|3.454600000000002|111.56|7|2|0.25|8|2|2|25|0|0.422965699553221|0.6411598623351373|2.639544642770048|-1.4880548817114805|1|0|True|1|1
20668|N-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide|O=C(CNC(=O)Cc1ccccc1)NO|15|208.21700000000004|-0.1493000000000003|78.43|3|3|0.2|4|1|1|15|0|0.4753743306908854|0.347604558736275|1.7245265253973248|-0.8304027185932601|1|0|False|1|1
20675|2-(4-butoxy-3-methylphenyl)acetic acid|CCCCOc1ccc(CC(=O)O)cc1C|16|222.284|2.801020000000001|46.53|2|1|0.4615384615384615|6|1|1|16|0|0.7527061878396841|0.3155917868650491|1.704588335488193|-0.4171842881254687|1|0|False|1|1
20676|2-[2-(4-fluorophenyl)-5-nitroimidazol-1-yl]ethanol|O=[N+]([O-])c1cnc(-c2ccc(F)cc2)n1CCO|18|251.217|1.5896999999999992|81.19|5|1|0.1818181818181818|4|2|2|18|0|0.6604586090971614|0.6996115783113449|2.349942502914992|-1.602699727596833|1|0|False|1|1
20685|1,1-dibutyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea|CCCCN(CCCC)C(=S)N=Nc1c(O)n(C)c2ccccc12|24|346.50000000000006|5.154700000000005|53.12|4|1|0.5|7|2|2|24|0|0.5566818777823829|0.7505829811262911|3.0035060531289384|-0.7776529858033875|0|0|True|1|1
20696|(4-hexoxynaphthalene-1-carboximidoyl)-dihexylazanium;chloride|CCCCCCOc1ccc(C(=N)[NH+](CCCCCC)CCCCCC)c2ccccc12|32|439.7080000000003|7.169770000000009|37.52|2|2|0.6206896551724138|17|2|2|32|0|0.1529630311889545|0.3811591465554687|3.0842548862086456|-0.0484436635699093|0|0|False|1|1
20697|4-hexoxy-N,N-dihexylnaphthalene-1-carboximidamide|CCCCCCOc1ccc(C(=N)N(CCCCCC)CCCCCC)c2ccccc12|32|438.70000000000033|8.586870000000006|36.32|2|1|0.6206896551724138|17|2|2|32|0|0.152416382837371|0.361289062530256|2.4117155885497823|-0.2204095741780656|0|0|False|1|1
20699|1-methylnaphtho[1,2-b][1]benzothiole|Cc1cccc2ccc3c4ccccc4sc3c12|18|248.35|5.516120000000004|0.0|1|0|0.0588235294117647|0|4|4|18|0|0.384349115880374|0.2589071445628245|2.002058096528925|-0.8425561527286223|0|0|False|1|1
20700|6-methylnaphtho[1,2-b][1]benzothiole|Cc1cc2ccccc2c2sc3ccccc3c12|18|248.35|5.516120000000004|0.0|1|0|0.0588235294117647|0|4|4|18|0|0.384349115880374|0.2589071445628245|2.00468364079598|-0.7832374585459|0|0|False|1|1
20702|(2,5-dimethylfuran-3-yl)-(4-hydroxyphenyl)methanone|Cc1cc(C(=O)c2ccc(O)cc2)c(C)o1|16|216.236|2.8330400000000013|50.44|3|1|0.1538461538461538|2|2|2|16|0|0.785096509426304|0.4709291236993041|1.9596659578658144|-0.391048169661675|1|0|False|1|1
20703|furan-3-yl-(4-hydroxy-3,5-diiodophenyl)methanone|O=C(c1ccoc1)c1cc(I)c(O)c(I)c1|16|439.974|3.4254000000000007|50.44|3|1|0.0|2|2|2|16|0|0.5758279173781679|0.5792347580319472|2.753875048774905|0.1525954089939875|1|0|False|1|1
20705|1-(4-hydroxy-3,5-diiodophenyl)ethanone|CC(=O)c1cc(I)c(O)c(I)c1|12|387.942|2.8040000000000003|37.3|2|1|0.125|1|1|1|12|0|0.5939642929162608|0.2785395291843032|2.5131231991249585|0.0018169802008333|1|0|False|1|1
20711|6-(2-bromoethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(CCBr)n1|11|218.058|-0.0266000000000001|90.71|5|2|0.4|2|1|1|11|0|0.6800297709416626|0.4063313186383632|2.791863413220307|-1.0499512665597182|1|0|False|1|1
20714|5-[(4-chlorophenoxy)methyl]-5-phenylimidazolidine-2,4-dione|O=C1NC(=O)C(COc2ccc(Cl)cc2)(c2ccccc2)N1|22|316.744|2.4536999999999995|67.43|3|2|0.125|4|3|2|22|2|0.8514401941983797|0.6360219901035395|2.685281373161061|-0.5815993869239319|1|0|False|1|1
20716|5-[(4-chlorophenoxy)methyl]-5-methylimidazolidine-2,4-dione|CC1(COc2ccc(Cl)cc2)NC(=O)NC1=O|17|254.673|1.3168999999999995|67.43|3|2|0.2727272727272727|3|2|1|17|2|0.7996791623815688|0.3922953983637721|2.830328736229637|-0.5827768042307531|1|0|False|1|1
20718|3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one|O=c1ccccc(Br)c1O|10|201.019|1.5149|37.3|2|1|0.0|0|1|1|10|0|0.6902092252385497|0.217171502858833|2.09036680257295|0.2958963612641|1|0|False|1|1
20721|[3-[bis(2-chloroethyl)amino]phenyl]-morpholin-4-ylmethanone|O=C(c1cccc(N(CCCl)CCCl)c1)N1CCOCC1|21|331.24300000000017|2.4430000000000005|32.78|3|0|0.5333333333333333|6|2|1|21|0|0.750894290333592|0.3314323822461298|2.286117466586015|-1.559365065308043|1|0|False|1|1
20722|N-(2,4,6-trinitrophenyl)nitramide|O=[N+]([O-])Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|19|273.117|1.0147999999999997|184.59|8|1|0.0|5|1|1|19|0|0.6028216130549642|0.2866204885288302|2.7832812826139985|-0.8601281982670524|0|0|False|1|1
20725|6,7-dimethoxy-1-methylisoquinoline|COc1cc2ccnc(C)c2cc1OC|15|203.241|2.5604200000000006|31.35|3|0|0.25|2|2|2|15|0|0.7512582044104997|0.3445718128728456|1.9204759759467736|0.04169216701534|1|0|False|1|1
20726|1,3-dibenzyl-2-phenylimidazolidine|c1ccc(CN2CCN(Cc3ccccc3)C2c2ccccc2)cc1|25|328.45900000000006|4.703200000000004|6.48|2|0|0.217391304347826|5|4|3|25|0|0.6694796130338372|0.2534454960349354|1.8448969322780044|-0.515181692518124|1|0|False|1|1
20729|indeno[2,1-a]phenanthren-11-one|O=C1c2ccccc2-c2ccc3c(ccc4ccccc43)c21|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3560451972128668|0.1952051147691215|1.857436256595042|0.2887287023732137|0|0|False|1|1
20730|pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-one|O=C1c2cc3ccccc3cc2-c2ccc3ccccc3c21|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3806096039025778|0.1952051147691215|1.9181846589619056|0.3162891837102591|0|0|False|1|1
20731|2-(4-amino-2-hexoxybenzoyl)sulfanylethyl-diethylazanium;chloride|CCCCCCOc1cc(N)ccc1C(=O)SCC[NH+](CC)CC|24|353.5520000000002|3.0260000000000016|56.76|4|2|0.631578947368421|12|1|1|24|0|0.4479092617347256|0.405119417472742|3.407429359673141|-0.2170764638367041|1|0|False|1|1
20735|3-phenylbutan-2-ylbenzene|CC(c1ccccc1)C(C)c1ccccc1|16|210.32|4.593800000000004|0.0|0|0|0.25|3|2|2|16|4|0.6945175951200877|0.2784031208857843|2.235201991002727|-0.156920741907775|1|0|False|1|1
20737|2,4,6-tribromo-3-methylphenol|Cc1c(Br)cc(Br)c(O)c1Br|11|344.82800000000003|3.9881200000000008|20.23|1|1|0.1428571428571428|0|1|1|11|0|0.7542355993657209|0.1868718678630008|2.6157772593741537|0.2286425262714635|1|0|False|1|1
20740|decan-3-ylbenzene|CCCCCCCC(CC)c1ccccc1|16|218.384|5.5407000000000055|0.0|0|0|0.625|8|1|1|16|2|0.5024112147657873|0.2087335340774426|2.1377077335586616|0.4994239600684688|0|0|False|1|1
20742|2,4-dichloro-6-dodecoxy-1,3,5-triazine|CCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1|21|334.291|5.478100000000005|47.900000000000006|4|0|0.8|12|1|1|21|0|0.4750380035726272|0.3175974915857629|2.216515158893708|-0.3459297017459714|0|0|False|1|1
20744|4-[2-(4-nitrophenyl)ethenyl]aniline|Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1|18|240.262|3.347400000000002|69.16|3|1|0.0|3|2|2|18|0|0.386868487873679|0.5543564746525643|1.8686226658109213|-0.5390084957208723|1|0|False|1|1
20749|3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium;bromide|CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C|23|306.47300000000007|5.137300000000005|0.0|0|0|0.3636363636363636|4|3|2|23|2|0.6863276341510666|0.3251053588544296|3.320000186550536|0.2484670813300434|0|0|False|1|1
20752|N,N'-dibenzylmethanimidamide|C(=NCc1ccccc1)NCc1ccccc1|17|224.307|3.004700000000001|24.39|1|1|0.1333333333333333|5|2|2|17|0|0.612469507451433|0.3158208421025281|2.1360502922477966|-0.499217686189594|1|0|False|1|1
20754|aziridin-1-yl-[3-[bis(2-chloroethyl)amino]phenyl]methanone|O=C(c1cccc(N(CCCl)CCCl)c1)N1CC1|18|287.19000000000005|2.4264|23.32|2|0|0.4615384615384615|6|2|1|18|0|0.5923244100262239|0.2385237535039932|2.185613579838068|-1.4799128176196616|1|0|False|1|1
20760|1,3-dioxo-2-phenylisoindole-5-carboxylic acid|O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O|20|267.24|2.1854000000000005|74.68|3|1|0.0|2|3|2|20|0|0.8461506158415956|0.5248858858289203|1.714704256929899|-0.870402603615745|1|0|False|1|1
20762|6-amino-5-(4-aminophenyl)-1H-pyrimidin-2-one|Nc1ccc(-c2cnc(=O)[nH]c2N)cc1|15|202.217|0.6013|97.79|4|3|0.0|1|2|2|15|0|0.5896088581117437|0.4613584677334599|2.356306745177543|-0.09615820881798|1|0|False|1|1
20764|N-benzyl-N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine|CN(CCc1c[nH]c2ccc(OCc3ccccc3)cc12)Cc1ccccc1|28|370.4960000000001|5.421400000000005|28.26|2|1|0.2|8|4|4|28|0|0.44838912576253|0.4333153917204893|1.9565693611594188|-0.7736217987309818|0|0|False|1|1
20768|2-[(2-chlorophenyl)methyl]-1,1-dimethylguanidine|CN(C)C(N)=NCc1ccccc1Cl|14|211.69600000000003|1.7162999999999995|41.62|1|1|0.3|2|1|1|14|0|0.5980045124049274|0.2118580033255144|2.3266712739512485|-1.0140957158686998|1|0|False|1|1
20771|1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium;chloride|Cn1c(-c2ccccc2)c(C=CC2=[N+](C)c3ccccc3C2(C)C)c2ccccc21|30|391.5380000000001|6.564700000000006|7.939999999999999|1|0|0.1785714285714285|3|5|4|30|0|0.3492656910062125|0.2133546292283027|2.598539327908137|0.08176233029951|0|0|True|1|1
20772|1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium|Cn1c(-c2ccccc2)c(C=CC2=[N+](C)c3ccccc3C2(C)C)c2ccccc21|30|391.5380000000001|6.564700000000006|7.939999999999999|1|0|0.1785714285714285|3|5|4|30|0|0.3492656910062125|0.2133546292283027|2.598539327908137|0.08176233029951|0|0|True|1|1
20773|1-(hydroxymethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2-thione|O=[N+]([O-])c1ccc(C=NN2CCN(CO)C2=S)o1|18|270.27|0.374|95.35|6|1|0.3333333333333333|4|2|1|18|0|0.3653421230926392|0.4527885371042818|3.368814502914992|-1.506097111517111|1|0|False|1|1
20775|4,6-dibromo-N-butan-2-yl-1,3,5-triazin-2-amine|CCC(C)Nc1nc(Br)nc(Br)n1|13|309.993|2.607|50.7|4|1|0.5714285714285714|3|1|1|13|2|0.9322324021201376|0.4610304820777263|3.625743700049063|-0.9023415548123228|1|0|False|1|1
20780|N-butan-2-yl-4-chloro-6-methylsulfanyl-1,3,5-triazin-2-amine|CCC(C)Nc1nc(Cl)nc(SC)n1|14|232.74|2.4573|50.7|5|1|0.625|4|1|1|14|2|0.8086566129398326|0.4635141605090331|3.0329577456803225|-1.687167854306279|1|0|False|1|1
20781|2,3,6-trichlorobenzaldehyde|O=Cc1c(Cl)ccc(Cl)c1Cl|11|209.459|3.4593000000000007|17.07|1|0|0.0|1|1|1|11|0|0.5112764779337954|0.1367012466508581|2.2391403893476287|-0.5720445533986364|1|0|False|1|1
20783|(4-hydroxy-1-methyl-4-phenylpiperidin-3-yl)-phenylmethanone;hydrochloride|CN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1|22|295.38200000000006|2.708800000000001|40.54|3|1|0.3157894736842105|3|3|2|22|4|0.8851874787902524|0.522886984621209|2.8754670725128832|0.1989940730713|1|0|False|1|1
20784|(4-hydroxy-1-methyl-4-phenylpiperidin-3-yl)-phenylmethanone|CN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1|22|295.38200000000006|2.708800000000001|40.54|3|1|0.3157894736842105|3|3|2|22|4|0.8851874787902524|0.522886984621209|2.8754670725128832|0.1989940730713|1|0|False|1|1
20785|(2,5-dimethylfuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone|Cc1cc(C(=O)c2cc(I)c(O)c(I)c2)c(C)o1|18|468.0280000000001|4.042240000000001|50.44|3|1|0.1538461538461538|2|2|2|18|0|0.5353163994607085|0.5855860771125214|2.645913502914992|-0.4957714671498778|1|0|False|1|1
20786|1,1,3-triphenylprop-2-en-1-ol|OC(C=Cc1ccccc1)(c1ccccc1)c1ccccc1|22|286.374|4.635900000000004|20.23|1|1|0.0476190476190476|4|3|3|22|0|0.74073004989119|0.3496188477508024|2.054876019908651|0.2084498879882408|1|0|False|1|1
20790|2-(1,3-benzothiazol-2-ylsulfanyl)ethanol|OCCSc1nc2ccccc2s1|13|211.311|2.380700000000001|33.120000000000005|4|1|0.2222222222222222|3|2|2|13|0|0.7912537452516436|0.5254493448517745|2.062527199401538|-2.154012151034908|1|0|False|1|1
20798|2-(1-methylpiperidin-4-yl)-5-pyridin-4-ylpyrazol-3-amine|CN1CCC(n2nc(-c3ccncc3)cc2N)CC1|19|257.341|1.7939999999999998|59.97|5|1|0.4285714285714285|2|3|2|19|0|0.8907930939236781|0.6067114576372172|2.426474118349692|-1.3564586258265583|1|0|False|1|1
20800|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium;bromide|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(=O)Nc1c(C)cccc1Cl|27|388.9190000000001|3.918860000000002|58.2|2|2|0.3333333333333333|6|2|2|27|0|0.7366766225882081|0.5653662024478088|2.4834920313849125|-0.8239928594804738|1|0|False|1|1
20801|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(=O)Nc1c(C)cccc1Cl|27|388.9190000000001|3.918860000000002|58.2|2|2|0.3333333333333333|6|2|2|27|0|0.7366766225882081|0.5653662024478088|2.4834920313849125|-0.8239928594804738|1|0|False|1|1
20803|sodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate|CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1|47|667.8290000000003|6.122800000000007|120.65|7|0|0.1621621621621621|11|5|4|47|0|0.1395679456949694|0.3662616410114305|3.5857637053315674|-0.6479254625379339|0|1|True|1|1
20804|ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium|CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2)cc1|47|669.8450000000004|6.808000000000007|114.99|5|2|0.1621621621621621|11|5|4|47|0|0.1332647477557123|0.5351968733357749|3.2393974820811327|-0.6133085527714872|0|1|True|1|1
20807|2,4-dichloro-6-phenoxy-1,3,5-triazine|Clc1nc(Cl)nc(Oc2ccccc2)n1|15|242.06500000000003|2.9707000000000017|47.900000000000006|4|0|0.0|2|2|2|15|0|0.8116043529730254|0.4652568119870796|2.037254406818228|-0.9313027815256064|1|0|False|1|1
20809|1-[3-(2-aminoethyl)-1H-indol-5-yl]ethanone;hydrochloride|CC(=O)c1ccc2[nH]cc(CCN)c2c1|15|202.25699999999995|1.8717|58.88|2|2|0.25|3|2|2|15|0|0.7463397079880971|0.4238762274119749|2.036856195726994|-0.0830627207957399|1|0|False|1|1
20810|1-[3-(2-aminoethyl)-1H-indol-5-yl]ethanone|CC(=O)c1ccc2[nH]cc(CCN)c2c1|15|202.25699999999995|1.8717|58.88|2|2|0.25|3|2|2|15|0|0.7463397079880971|0.4238762274119749|2.036856195726994|-0.0830627207957399|1|0|False|1|1
20815|N,N-diethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine|CCN(CC)CCC=C1c2ccccc2CCc2ccccc21|23|305.46500000000003|4.948800000000005|3.24|1|0|0.3636363636363636|5|3|2|23|0|0.755305638608489|0.3696939294900751|2.2547021151093105|-0.2612567389174738|1|0|True|1|1
20816|5-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-1,2,3,6-tetrahydropyridine|C1=C(CCC=C2c3ccccc3CCc3ccccc32)CNCC1|24|315.4600000000001|4.916800000000005|12.03|1|1|0.3043478260869565|3|4|2|24|0|0.7930315214004254|0.277966469616901|2.691784727066942|0.4706152311309544|1|0|True|1|1
20820|N-(1,3-benzothiazol-2-yl)-3-oxobutanamide|CC(=O)CC(=O)Nc1nc2ccccc2s1|16|234.28000000000003|2.2139|59.06|4|1|0.1818181818181818|3|2|2|16|0|0.8282085701859087|0.6189474909793149|1.9165946291944864|-2.130951886091488|1|0|False|1|1
20821|6-nitro-1H-3,1-benzoxazine-2,4-dione|O=c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)o1|15|208.129|0.3894999999999999|106.21|5|1|0.0|1|2|2|15|0|0.5383932323629776|0.5131814857134659|2.368945501543129|-0.9307615957684532|1|0|False|1|1
20824|(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O|26|378.4060000000001|0.4864999999999999|124.01|5|3|0.4117647058823529|5|3|1|26|8|0.5029511300621745|0.4771258852110369|3.5998200449179283|0.6222957363924463|1|0|False|1|1
20825|2-(1,3-dioxoisoindol-2-yl)acetic acid|O=C(O)CN1C(=O)c2ccccc2C1=O|15|205.169|0.3672000000000001|74.68|3|1|0.1|2|2|1|15|0|0.7074505188805831|0.3357049283299453|1.684094469648194|-0.7222759200433334|1|0|False|1|1
20826|4,8-diamino-1,5-dihydroxy-2-(4-methoxyphenyl)anthracene-9,10-dione|COc1ccc(-c2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1|28|376.36800000000005|2.7132000000000005|135.87|7|4|0.0476190476190476|2|4|3|28|0|0.3118232734495697|0.4129909291610584|2.5109891630442824|0.6051269561046607|0|0|True|1|1
20828|1-methoxy-4-[2-(4-methoxyphenyl)ethenyl]benzene|COc1ccc(C=Cc2ccc(OC)cc2)cc1|18|240.302|3.8742000000000014|18.46|2|0|0.125|4|2|2|18|0|0.7550848623313537|0.2978682970735014|1.485648358422246|0.0284083268961722|1|0|False|1|1
20830|2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|O=C1c2ccccc2CCC1CN1CCCCC1|18|243.3499999999999|2.917600000000001|20.31|2|0|0.5625|2|3|1|18|2|0.7957257373782091|0.1887047228383828|2.4959579744149014|-0.3368730695082278|1|0|False|1|1
20838|(1-chloro-2-phenylethyl)benzene|ClC(Cc1ccccc1)c1ccccc1|15|216.711|4.209200000000003|0.0|0|0|0.1428571428571428|3|2|2|15|2|0.6746990858740084|0.2799583323799923|1.960235140772225|-0.22517686357238|1|0|False|1|1
20846|3-carboxy-3,5-dihydroxy-5-oxopentanoate;dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium|Cc1ccccc1C(OCC[NH+](C)C)c1ccccc1|20|270.396|2.24552|13.670000000000002|1|1|0.3333333333333333|6|2|2|20|2|0.8497565964247318|0.2930659922820319|3.321112793436302|-0.3130045803914149|1|0|False|1|1
20847|5-chloro-7-[[3-(diethylamino)propylamino]methyl]quinolin-8-ol;dihydrochloride|CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O|22|321.85200000000003|3.4153000000000024|48.39|4|2|0.4705882352941176|8|2|2|22|0|0.7314581946801113|0.6991813864175748|2.363648171082538|-1.151861964490414|1|0|True|1|1
20848|4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline|CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]|23|345.37700000000007|2.5329000000000006|123.66|7|0|0.5384615384615384|8|1|1|23|0|0.5234502153456557|0.356144198916658|2.567761311435373|-1.2768011396557304|1|0|False|1|1
20856|1-methoxy-4-[1-(4-methoxyphenyl)-2,2-dimethylpropyl]benzene|COc1ccc(C(c2ccc(OC)cc2)C(C)(C)C)cc1|21|284.39899999999994|4.881800000000005|18.46|2|0|0.3684210526315789|4|2|2|21|0|0.796166747420296|0.3128112089044914|1.8883040978857508|-0.0880838081032809|1|0|False|1|1
20857|4-chloro-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine|CCNc1nc(Cl)nc(OCC)n1|13|202.645|1.3555|59.93000000000001|5|1|0.5714285714285714|4|1|1|13|0|0.7990139772582553|0.4579383395444862|2.38628590385498|-1.4414313802968004|1|0|False|1|1
20863|N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-3-ium-2-amine;chloride|CCc1cccc(CC)c1NC1=[NH+]CCN1|16|218.324|0.2631000000000002|38.03|2|3|0.4615384615384615|3|2|1|16|0|0.6808517726355976|0.2399375616795287|3.580342120833281|-0.5003411380881437|1|0|False|1|1
20864|N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine|CCc1cccc(CC)c1NC1=NCCN1|16|217.316|2.1825|36.42|3|2|0.4615384615384615|3|2|1|16|0|0.8138766179346059|0.3335546058464917|2.4695464686593684|-0.5551089382184562|1|0|False|1|1
20865|N-(4-chlorophenyl)benzenesulfonamide|O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1|17|267.737|3.1408000000000014|46.17|2|1|0.0|3|2|2|17|0|0.9286051887563116|0.4294893228720063|1.4029704279944042|-1.8751523613885883|1|0|False|1|1
20866|N-naphthalen-1-yl-4,5-dihydro-1H-imidazol-2-amine|c1ccc2c(NC3=NCCN3)cccc2c1|16|211.26800000000003|2.2109|36.42|3|2|0.1538461538461538|1|3|2|16|0|0.7583847889949877|0.4038675122321252|2.13488405227141|-0.6487019246237125|1|0|False|1|1
20868|2-[(4-chlorophenyl)methyl]-1-(diaminomethylidene)guanidine|NC(N)=NC(N)=NCc1ccc(Cl)cc1|15|225.683|0.4281000000000004|102.78|1|3|0.1111111111111111|2|1|1|15|0|0.502293721564513|0.2075950296837291|2.40578640210598|-0.4589456809069066|0|0|False|1|1
20869|carbamimidoyl-[N'-[4-(methylcarbamoyl)phenyl]carbamimidoyl]azanium;chloride|CNC(=O)c1ccc(N=C(N)[NH2+]C(=N)N)cc1|17|235.271|-1.5507299999999984|133.96|3|5|0.1|2|1|1|17|0|0.3135246369229866|0.1607133549262627|3.30688129755962|-0.7987831299278529|0|0|False|1|1
20870|4-[[amino-(diaminomethylideneamino)methylidene]amino]-N-methylbenzamide|CNC(=O)c1ccc(N=C(N)N=C(N)N)cc1|17|234.263|-0.7341999999999991|131.88|2|4|0.1|2|1|1|17|0|0.3962208145962541|0.1775178785357186|2.418921431338884|-0.7866722784337353|0|0|False|1|1
20871|carbamimidoyl-[N'-[4-(dimethylcarbamoyl)phenyl]carbamimidoyl]azanium;chloride|CN(C)C(=O)c1ccc(N=C(N)[NH2+]C(=N)N)cc1|18|249.298|-1.2085299999999983|125.17|3|4|0.1818181818181818|2|1|1|18|0|0.3879466166371479|0.2230971736970129|3.305307733684222|-1.06650511712035|0|0|False|1|1
20872|4-[[amino-(diaminomethylideneamino)methylidene]amino]-N,N-dimethylbenzamide|CN(C)C(=O)c1ccc(N=C(N)N=C(N)N)cc1|18|248.29|-0.3919999999999983|123.09|2|3|0.1818181818181818|2|1|1|18|0|0.486677800599568|0.2388375442670366|2.4543461952226835|-1.0550670907092388|0|0|False|1|1
20873|carbamimidoyl-[N'-[4-(ethylcarbamoyl)phenyl]carbamimidoyl]azanium;chloride|CCNC(=O)c1ccc(N=C(N)[NH2+]C(=N)N)cc1|18|249.298|-1.160629999999998|133.96|3|5|0.1818181818181818|3|1|1|18|0|0.3413870654756836|0.1772312247598159|3.212809774500549|-0.9935438084887388|0|0|False|1|1
20874|4-[[amino-(diaminomethylideneamino)methylidene]amino]-N-ethylbenzamide|CCNC(=O)c1ccc(N=C(N)N=C(N)N)cc1|18|248.29|-0.3440999999999983|131.88|2|4|0.1818181818181818|3|1|1|18|0|0.4298276389216391|0.1962060574851343|2.37921479804843|-0.9821057820776278|0|0|False|1|1
20875|carbamimidoyl-[N'-[4-(diethylcarbamoyl)phenyl]carbamimidoyl]azanium;chloride|CCN(CC)C(=O)c1ccc(N=C(N)[NH2+]C(=N)N)cc1|20|277.352|-0.4283299999999976|125.17|3|4|0.3076923076923077|4|1|1|20|0|0.4405435276973315|0.2657641603109448|3.205072205647848|-1.1585389702489148|0|0|False|1|1
20876|4-[[amino-(diaminomethylideneamino)methylidene]amino]-N,N-diethylbenzamide|CCN(CC)C(=O)c1ccc(N=C(N)N=C(N)N)cc1|20|276.344|0.3882000000000011|123.09|2|3|0.3076923076923077|4|1|1|20|0|0.5432339567320492|0.2853552164649075|2.448661949237591|-1.1482447464789154|0|0|False|1|1
20879|1-(diaminomethylidene)-2-(2,4-dimethylphenyl)guanidine|Cc1ccc(N=C(N)N=C(N)N)c(C)c1|15|205.265|0.5230400000000002|102.78|1|3|0.2|1|1|1|15|0|0.4597228804053882|0.1898729088599302|2.5409796572654546|-0.78178910472276|0|0|False|1|1
20883|5-chloro-1-[3-(dimethylamino)propyl]-3-phenylbenzimidazol-2-one|CN(C)CCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21|23|329.8310000000001|3.397300000000002|30.17|4|0|0.2777777777777778|5|3|3|23|0|0.7178903584105489|0.584857037871321|2.103763204926496|-1.613622038980296|1|0|False|1|1
20885|2-(2-hydroxy-4-methoxybenzoyl)benzoic acid|COc1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1|20|272.256|2.33|83.83000000000001|4|2|0.0666666666666666|4|2|2|20|0|0.8343962538896992|0.706457008504023|1.771881949237592|-0.03589634299973|1|0|False|1|1
20899|N,N-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide|COc1cc(C=CC(=O)N(C)C)cc(OC)c1OC|19|265.309|1.8138|48.0|4|0|0.3571428571428571|5|1|1|19|0|0.7618463279179455|0.389171754435299|2.0586109344747427|-0.0058289047882368|1|0|False|1|1
20900|1-(5-nitro-1H-indol-3-yl)ethanone|CC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12|15|204.185|2.2787000000000006|76.0|3|1|0.1|2|2|2|15|0|0.4627897033568204|0.4919785843210891|2.168189779216675|-0.9853509163392932|1|0|False|1|1
20901|1-benzyl-2-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidine|c1ccc(CN2CCCCC2C2COC(c3ccccc3)(c3ccccc3)O2)cc1|30|399.5340000000001|5.357800000000005|21.700000000000003|3|0|0.3333333333333333|5|5|3|30|4|0.576624400019268|0.4977043380526663|3.0659050008115685|-0.0142102313295033|0|0|False|1|1
20902|3-chloro-2-nitrobenzoic acid|O=C(O)c1cccc(Cl)c1[N+](=O)[O-]|13|201.565|1.9464000000000004|80.44|3|1|0.0|2|1|1|13|0|0.585764651799086|0.3453487322094821|2.020811695710183|-1.1013154705902155|1|0|False|1|1
20906|3,5-dibromo-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide|O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O|22|439.025|5.188300000000002|49.33|2|2|0.0714285714285714|2|2|2|22|0|0.677485707010844|0.4768718436029208|2.078122574918177|-1.426335001793409|0|0|False|1|1
20918|(17S)-3-methoxy-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol|COc1ccc2c(c1C)CCC1C2CCC2(C)C(O)CCC12|22|300.442|4.220620000000004|29.46|2|1|0.7|1|4|1|22|10|0.8411476616947127|0.2437194002374228|3.633141217519442|1.816901969636973|1|0|False|1|1
20919|4-methyl-2-phenylquinoline|Cc1cc(-c2ccccc2)nc2ccccc12|17|219.287|4.210220000000002|12.89|1|0|0.0625|1|3|3|17|0|0.5970858488597685|0.2024751664941614|1.5017530433790185|-0.950702656896394|1|0|False|1|1
20920|5,6-bis(phenylmethoxy)-1H-indole|c1ccc(COc2cc3cc[nH]c3cc2OCc2ccccc2)cc1|25|329.399|5.325900000000003|34.25|2|1|0.0909090909090909|6|4|4|25|0|0.5188963013679966|0.452940646539267|1.8693884669458711|-0.26500552844386|0|0|False|1|1
20938|N,N-diethyl-2-[3-(1-methylpyrrolidin-2-yl)indol-1-yl]ethanamine|CCN(CC)CCn1cc(C2CCCN2C)c2ccccc21|22|299.462|3.749800000000003|11.41|3|0|0.5789473684210527|6|3|2|22|2|0.804610209472419|0.3616472309474149|2.7895956588753457|-0.9876914343698542|1|0|False|1|1
20941|2,4,6-tributyl-1,3,5-triazine|CCCCc1nc(CCCC)nc(CCCC)n1|18|249.402|3.899400000000004|38.67|3|0|0.8|9|1|1|18|0|0.6659641059158494|0.2746016491682794|2.262640773550851|-0.3945464871973722|1|0|False|1|1
20943|3,3-dimethyl-7-oxo-6-[(2-phenylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)CSc3ccccc3)C(=O)N2C1C(=O)O|24|366.4640000000001|1.4103999999999997|86.71000000000001|5|2|0.4375|5|3|1|24|6|0.6052733467142688|0.57393202728879|3.3260648199546097|-0.1350851544778916|1|0|False|1|1
20947|3-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCN1Cc2ccccc2Nc2ccccc21|21|282.41100000000006|2.2848000000000006|19.71|2|2|0.3333333333333333|4|3|2|21|0|0.8968351510917495|0.3774357432332587|3.0979283619201885|-0.3661586828591524|1|0|False|1|1
20948|3-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1Cc2ccccc2Nc2ccccc21|21|281.4030000000001|3.701900000000002|18.51|3|1|0.3333333333333333|4|3|2|21|0|0.921549516919045|0.4551615334827762|2.170658248427125|-0.8093845555603428|1|0|False|1|1
20956|N-(cinnamylideneamino)pyridine-4-carboxamide|O=C(NN=CC=Cc1ccccc1)c1ccncc1|19|251.289|2.510600000000001|54.35|3|1|0.0|4|2|2|19|0|0.6701882094381111|0.5644098486784918|2.103118998469572|-1.2511950319176104|1|0|False|1|1
20957|N-(benzhydrylideneamino)pyridine-4-carboxamide|O=C(NN=C(c1ccccc1)c1ccccc1)c1ccncc1|23|301.349|3.264000000000002|54.35|3|1|0.0|4|3|3|23|0|0.5937733896117218|0.6591699834587937|1.8850133023855984|-1.113470426970565|1|0|False|1|1
20961|1-(5-methoxy-1H-indol-3-yl)-N-methylpropan-2-amine|CNC(C)Cc1c[nH]c2ccc(OC)cc12|16|218.3|2.3269|37.05|2|2|0.3846153846153846|4|2|2|16|2|0.826062075469368|0.4081457848049918|2.502300777036922|-0.224773471270475|1|0|False|1|1
20964|2,3,5,6-tetrachloro-4-nitrophenol|O=[N+]([O-])c1c(Cl)c(Cl)c(O)c(Cl)c1Cl|14|276.89|3.914|63.370000000000005|3|1|0.0|1|1|1|14|0|0.4804023533279365|0.3486023455075652|2.7651359703075222|-0.0798529704931999|1|0|False|1|1
20966|(2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid|CC1Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1|27|369.3730000000001|1.9193|112.93000000000002|5|3|0.25|5|3|2|27|4|0.6942386692146321|0.7077829659433068|2.985377545296016|0.5149463258611948|1|0|False|1|1
20979|4-[[amino-(diaminomethylideneamino)methylidene]amino]-N-butylbenzamide|CCCCNC(=O)c1ccc(N=C(N)N=C(N)N)cc1|20|276.34399999999994|0.4361000000000017|131.88|2|4|0.3076923076923077|5|1|1|20|0|0.3525717197233309|0.222445862106328|2.311391040146683|-0.8491290859030649|0|0|False|1|1
20980|carbamimidoyl-[N'-[4-(dibutylcarbamoyl)phenyl]carbamimidoyl]azanium;chloride|CCCCN(CCCC)C(=O)c1ccc(N=C(N)[NH2+]C(=N)N)cc1|24|333.46000000000004|1.1320700000000024|125.17|3|4|0.4705882352941176|8|1|1|24|0|0.4207025301749026|0.2912193861589046|3.1068810557382704|-0.9497276055268876|0|0|False|1|1
20981|4-[[amino-(diaminomethylideneamino)methylidene]amino]-N,N-dibutylbenzamide|CCCCN(CCCC)C(=O)c1ccc(N=C(N)N=C(N)N)cc1|24|332.45200000000006|1.9486000000000003|123.09|2|3|0.4705882352941176|8|1|1|24|0|0.4969591834417692|0.3117656169298495|2.4879999368571504|-0.9411490857185544|0|0|False|1|1
20983|1-(diaminomethylidene)-2-(4-methoxyphenyl)guanidine|COc1ccc(N=C(N)N=C(N)N)cc1|15|207.237|-0.0851999999999998|112.01|2|3|0.1111111111111111|2|1|1|15|0|0.4645078660315686|0.2366425818154236|2.347453569085344|-0.4219956679036266|0|0|False|1|1
20987|N-methyl-N-(4-phenyldiazenylphenyl)formamide|CN(C=O)c1ccc(N=Nc2ccccc2)cc1|18|239.278|3.694600000000002|45.03|3|0|0.0714285714285714|4|2|2|18|0|0.5923582068346837|0.4498961044817726|2.4024799230333365|-0.4973731111792111|1|0|True|1|1
20991|1-methyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazine|CN1CCN(C2Cc3ccccc3Cc3ccccc32)CC1|22|292.4260000000001|3.1220000000000017|6.48|2|0|0.4|1|4|2|22|2|0.7966221687108321|0.1763615921711469|2.561650570117949|-0.035694323724309|1|0|False|1|1
20998|N-(2-methylbut-2-enylideneamino)-1,1-dioxo-1,2-benzothiazol-3-amine|CC=C(C)C=NNC1=NS(=O)(=O)c2ccccc21|18|263.322|1.6771|70.89|4|1|0.1666666666666666|2|2|1|18|0|0.6515155495602243|0.4252634043414689|2.9825954259919154|-1.1175174590580443|1|0|False|1|1
21008|2,4-diisothiocyanato-1-methylbenzene|Cc1ccc(N=C=S)cc1N=C=S|13|206.295|3.463620000000001|24.72|4|0|0.1111111111111111|2|1|1|13|0|0.5464678288790509|0.2707453269057411|3.317778211547288|-0.8692544435265308|1|0|False|1|1
21012|4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)-N,N-dimethylaniline|COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(N(C)C)cc1|27|355.48100000000005|5.666500000000005|12.47|2|0|0.2|4|4|3|27|0|0.5980258767379305|0.3390919828634245|2.1191407547374297|-0.0962087453422518|0|0|True|1|1
21013|2,3,4,5-tetrachlorophenol|Oc1cc(Cl)c(Cl)c(Cl)c1Cl|11|231.893|4.0058|20.23|1|1|0.0|0|1|1|11|0|0.5287193643960513|0.1660482001531736|2.3796311055280004|0.0421459999496909|1|0|False|1|1
21018|3-bromo-5-tert-butyl-4-hydroxybenzonitrile|CC(C)(C)c1cc(C#N)cc(Br)c1O|14|254.127|3.323880000000002|44.02|2|1|0.3636363636363636|0|1|1|14|0|0.7712493740753689|0.244853517007113|2.4362305856921385|-0.6139177905000429|1|0|False|1|1
21021|2-(2-methyl-2-phenyl-1,3-dioxolan-4-yl)piperidine|CC1(c2ccccc2)OCC(C2CCCCN2)O1|18|247.338|2.4168000000000003|30.49|3|1|0.6|2|3|1|18|6|0.8703032506840706|0.3020277704235331|3.556162932126713|1.0353965704955057|1|0|False|1|1
21022|(11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine|CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1|35|478.6330000000004|5.0076000000000045|52.190000000000005|6|1|0.5172413793103449|7|5|2|35|4|0.5650184028299399|0.7823311251427554|3.6530179539396297|0.7038940731494684|0|1|False|1|1
21025|4-[(dimethylamino)methyl]-2,6-di(propan-2-yl)phenol|CC(C)c1cc(CN(C)C)cc(C(C)C)c1O|17|235.371|3.700600000000004|23.47|2|1|0.6|4|1|1|17|0|0.859827240028031|0.2633497388690882|2.3086253230992977|-0.1271064069901176|1|0|False|1|1
21029|4-(3,4-dimethylphenyl)-1,2-dimethylbenzene|Cc1ccc(-c2ccc(C)c(C)c2)cc1C|16|210.32|4.587280000000003|0.0|0|0|0.25|1|2|2|16|0|0.6456021934639325|0.2400586870812461|1.4028085601747122|-0.4858594109929313|1|0|False|1|1
21031|8-chloro-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(Cl)n2C)n(C)c1=O|15|228.639|-0.3759000000000001|61.82|6|0|0.375|0|2|2|15|0|0.5780168343659569|0.3948277270058699|2.5236159590406047|-1.27439439964266|1|0|False|1|1
21033|diethyl-[2-[2-(4-propylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl]azanium;2,4,6-trinitrophenolate|CCCc1ccc(Sc2[nH]c3ccccc3[n+]2CC[NH+](CC)CC)cc1|26|369.5780000000002|3.4838000000000022|24.11|1|2|0.4090909090909091|9|3|3|26|0|0.5545324103882172|0.3532538663532132|3.5735470279251995|-0.3939085094237884|1|0|False|1|1
21034|N,N-diethyl-2-[2-(4-propylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine|CCCc1ccc(Sc2[nH]c3ccccc3[n+]2CCN(CC)CC)cc1|26|368.5700000000002|4.9009000000000045|22.91|2|1|0.4090909090909091|9|3|3|26|0|0.5428890698848844|0.414032733902364|2.7691150279252|-0.7585138956818653|1|0|False|1|1
21036|[tert-butyl(chloro)phosphoryl]benzene|CC(C)(C)P(=O)(Cl)c1ccccc1|13|216.648|3.627300000000002|17.07|1|0|0.4|1|1|1|13|2|0.6555539828183187|0.1379296250785395|2.9874328661770537|-0.3003538516360615|1|0|False|1|1
21039|2-(5,6-dihydrobenzo[b][1]benzoxepin-5-yloxy)-N,N-dimethylethanamine|CN(C)CCOC1Cc2ccccc2Oc2ccccc21|21|283.37100000000004|3.6543000000000014|21.700000000000003|3|0|0.3333333333333333|4|3|2|21|2|0.8545585840733664|0.395668733039403|2.7394861617172275|0.1020156857480618|1|0|False|1|1
21040|6-chloro-2-phenyl-1H-benzimidazole;hydrate|Clc1ccc2nc(-c3ccccc3)[nH]c2c1|16|228.68200000000004|3.883300000000002|28.68|1|1|0.0|1|3|3|16|0|0.6727924866518886|0.2900322377271321|1.6828473296854831|-1.4614246270020066|1|0|False|1|1
21041|6-chloro-2-phenyl-1H-benzimidazole|Clc1ccc2nc(-c3ccccc3)[nH]c2c1|16|228.68200000000004|3.883300000000002|28.68|1|1|0.0|1|3|3|16|0|0.6727924866518886|0.2900322377271321|1.6828473296854831|-1.4614246270020066|1|0|False|1|1
21042|2-methyl-5-nitroso-6a,7,8,9,10,12-hexahydro-6H-pyrido[2,1-c][1,4]benzodiazepine|Cc1ccc2c(c1)CN1CCCCC1CN2N=O|18|245.326|2.850920000000001|35.91|3|0|0.5714285714285714|1|3|1|18|2|0.713697734992826|0.2461569037324197|3.16870636673376|-0.532248853149711|1|0|False|1|1
21043|N,N-diethyl-4-[(4-ethylphenyl)diazenyl]aniline|CCc1ccc(N=Nc2ccc(N(CC)CC)cc2)cc1|21|281.403|5.5106000000000055|27.96|3|0|0.3333333333333333|6|2|2|21|0|0.6414185024006014|0.4323949140367164|2.1862359281244768|-1.1235556164317098|0|0|True|1|1
21044|2-[2-(4-ethoxyphenyl)sulfanylbenzimidazol-1-yl]ethyl-diethylazanium;chloride|CCOc1ccc(Sc2nc3ccccc3n2CC[NH+](CC)CC)cc1|26|370.5420000000002|3.510900000000002|31.49|4|1|0.3809523809523809|9|3|3|26|0|0.625393348873734|0.6335546001335051|3.0379242586944297|-1.48344538165292|1|0|False|1|1
21045|2-[2-(4-ethoxyphenyl)sulfanylbenzimidazol-1-yl]-N,N-diethylethanamine|CCOc1ccc(Sc2nc3ccccc3n2CCN(CC)CC)cc1|26|369.5340000000002|4.928000000000004|30.29|5|0|0.3809523809523809|9|3|3|26|0|0.5350277740903923|0.5465269561553973|2.1638294894636605|-1.9614160768459965|1|0|False|1|1
21047|4-[[3-[2-(diethylamino)ethyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N,N-diethylaniline|CCN(CC)CC[n+]1c(Sc2ccc(N(CC)CC)cc2)[nH]c2ccccc21|28|397.61200000000014|4.794600000000004|26.15|3|1|0.4347826086956521|10|3|3|28|0|0.4980387171430036|0.4774012466617931|2.892430044662662|-1.012982621947575|1|0|False|1|1
21049|4-[[3-[2-(diethylamino)ethyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-ethylaniline|CCNc1ccc(Sc2[nH]c3ccccc3[n+]2CCN(CC)CC)cc1|26|369.5580000000002|4.380200000000003|34.94|3|2|0.3809523809523809|9|3|3|26|0|0.5494746706365481|0.5678818586851433|2.839464566386738|-0.9323349368202346|1|0|False|1|1
21051|1-(benzylideneamino)-3-[(5-nitrofuran-2-yl)methylideneamino]urea|O=C(NN=Cc1ccccc1)NN=Cc1ccc([N+](=O)[O-])o1|22|301.26200000000006|1.855|122.13|6|2|0.0|5|2|2|22|0|0.4967373390735687|0.6682388585354743|2.475373906637307|-1.7111776362607094|1|0|False|1|1
21052|(4-amino-3-methylphenyl)-phenylmethanone|Cc1cc(C(=O)c2ccccc2)ccc1N|16|211.264|2.8082200000000004|43.09|2|1|0.0714285714285714|2|2|2|16|0|0.6127753630507203|0.3672008656799944|1.5737638599637158|-0.6344344710269874|1|0|False|1|1
21053|2-(1,3-dioxoisoindol-2-yl)acetamide|NC(=O)CN1C(=O)c2ccccc2C1=O|15|204.185|-0.2321000000000004|80.47|3|1|0.1|2|2|1|15|0|0.6753298837434427|0.3306264554014244|1.7583267398170506|-1.0952253233195|1|0|False|1|1
21054|5-(methylsulfanylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one|CSCC1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1|19|285.28100000000006|1.7055|98.18|7|0|0.4|5|2|1|19|2|0.4636874462866068|0.3598944348499183|3.684724438246489|-1.210455181921726|1|0|False|1|1
21062|1-anilino-2-methylanthracene-9,10-dione|Cc1ccc2c(c1Nc1ccccc1)C(=O)c1ccccc1C2=O|24|313.3560000000001|4.514020000000003|46.17|3|1|0.0476190476190476|2|4|3|24|0|0.591867837373338|0.5655571847890575|1.969054208672292|-0.2297833738199083|1|0|True|1|1
21069|8-chloro-6-(4-methylpiperazin-1-ium-1-yl)benzo[b][1,4]benzothiazepine;chloride|CN1CC[NH+](C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1|23|344.89100000000013|2.7132000000000023|20.04|3|1|0.2777777777777778|0|4|2|23|0|0.7925850806952461|0.3849933251606002|3.612875479058794|-0.9167334379063872|1|0|False|1|1
21072|1,2,4-trimethyl-5-[(2,4,5-trimethylphenyl)methyl]benzene|Cc1cc(C)c(Cc2cc(C)c(C)cc2C)cc1C|19|252.401|5.127920000000005|0.0|0|0|0.3684210526315789|2|2|2|19|0|0.6949356581861384|0.2693524663018917|1.8477390654981496|-0.2601599532324894|0|0|False|1|1
21073|2,4-dichloro-1-[[methyl(sulfamoyl)amino]methyl]benzene|CN(Cc1ccc(Cl)cc1Cl)S(N)(=O)=O|15|269.153|1.6287000000000005|63.4|2|1|0.25|3|1|1|15|0|0.9059349434269032|0.3201863623351848|2.308933118803917|-1.7872598471367205|1|0|False|1|1
21078|2-oxo-2-(4-phenylphenyl)acetaldehyde|O=CC(=O)c1ccc(-c2ccccc2)cc1|16|210.23200000000003|2.7352000000000007|34.14|2|0|0.0|3|2|2|16|0|0.4431795539098001|0.3127942141552471|1.6044688766861253|-0.1575131941536875|1|0|False|1|1
21080|N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine|c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1|23|346.5650000000001|6.270800000000005|16.130000000000003|4|0|0.631578947368421|4|4|2|23|0|0.6068403645573041|0.4592151225784665|2.598844120799921|-1.1979840296708522|0|0|False|1|1
21082|anthracene-9,10-diol|Oc1c2ccccc2c(O)c2ccccc12|16|210.232|3.404200000000001|40.46|2|2|0.0|0|3|3|16|0|0.4406828730938976|0.360335517176905|1.5982836292027844|0.2346552513269437|1|0|False|1|1
21086|dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino)oxyethyl]azanium;chloride|C[NH+](C)CCON=C1c2ccccc2CCc2ccccc21|22|295.406|1.698700000000001|26.03|2|1|0.3157894736842105|4|3|2|22|0|0.6741789113198435|0.3979457583418998|3.1671154244944493|-0.1373391337570409|1|0|False|1|1
21087|N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylideneamino)oxyethanamine|CN(C)CCON=C1c2ccccc2CCc2ccccc21|22|294.398|3.115800000000002|24.83|3|0|0.3157894736842105|4|3|2|22|0|0.6391562047244217|0.4112968556442123|2.3476070110329115|-0.4402000731662227|1|0|False|1|1
21091|2-(4-benzylpiperidin-1-yl)-N,N-dimethylethanamine|CN(C)CCN1CCC(Cc2ccccc2)CC1|18|246.398|2.502700000000001|6.48|2|0|0.625|5|2|1|18|0|0.7874388677470098|0.1480268847000943|1.7720885029149915|-0.9988413933119554|1|0|False|1|1
21101|2-[4-(2-fluorophenyl)phenyl]acetic acid|O=C(O)Cc1ccc(-c2ccccc2F)cc1|17|230.238|3.1198000000000023|37.3|1|1|0.0714285714285714|3|2|2|17|0|0.8791125270604473|0.3258787584513421|1.5038886972251737|-0.6517441875135294|1|0|False|1|1
21106|2-[4-(2-fluorophenyl)phenyl]propanoic acid|CC(C(=O)O)c1ccc(-c2ccccc2F)cc1|18|244.265|3.6808000000000014|37.3|1|1|0.1333333333333333|3|2|2|18|2|0.8937504426107861|0.3317301644473949|2.105566189218965|-0.4763021462944055|1|0|False|1|1
21107|6-chloro-4-oxochromene-2-carboxylic acid|O=C(O)c1cc(=O)c2cc(Cl)ccc2o1|15|224.599|2.1446000000000005|67.50999999999999|3|1|0.0|1|2|2|15|0|0.8059373709559103|0.4634981451433782|2.0058486910365616|-0.2541968769839867|1|0|False|1|1
21109|1-[(2,3,4-trimethoxyphenyl)methyl]piperazine|COc1ccc(CN2CCNCC2)c(OC)c1OC|19|266.34099999999995|1.1176|42.96000000000001|5|1|0.5714285714285714|5|2|1|19|0|0.8648076979782771|0.4617732032513272|2.056484840960413|-0.5844347703897421|1|0|False|1|1
21124|1H-benzimidazol-2-yl-(2-chlorophenyl)methanol|OC(c1nc2ccccc2[nH]1)c1ccccc1Cl|18|258.708|3.298000000000001|48.91|2|2|0.0714285714285714|2|3|3|18|2|0.7409702429096565|0.4454616271514064|2.466314946615414|-1.0828950481433164|1|0|False|1|1
21125|1H-benzimidazol-2-yl-(4-chlorophenyl)methanol|OC(c1ccc(Cl)cc1)c1nc2ccccc2[nH]1|18|258.708|3.298000000000002|48.91|2|2|0.0714285714285714|2|3|3|18|2|0.7409702429096565|0.4454616271514065|2.391907846023699|-0.9940253672647944|1|0|False|1|1
21129|2,3-bis(4-methoxyphenyl)-1H-indole|COc1ccc(-c2[nH]c3ccccc3c2-c2ccc(OC)cc2)cc1|25|329.39900000000006|5.519100000000004|34.25|2|1|0.0909090909090909|4|4|4|25|0|0.5347921503798833|0.4380801807137978|1.8124961255338583|-0.098033116928396|0|0|False|1|1
21131|1-(2-hydroxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]imidazolidin-2-one|O=C1N(CCO)CCN1N=Cc1ccc([N+](=O)[O-])o1|19|268.229|0.2516000000000002|112.42|6|1|0.4|5|2|1|19|0|0.4670026914170989|0.4459407490786722|3.054722093016535|-1.382356244268263|1|0|False|1|1
21132|1-(2-chloroethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]imidazolidin-2-one|O=C1N(CCCl)CCN1N=Cc1ccc([N+](=O)[O-])o1|19|286.67500000000007|1.4981|92.19|5|0|0.4|5|2|1|19|0|0.354734788975467|0.4362328261868752|3.155318319431629|-1.6059718614275214|1|0|False|1|1
21138|(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1cccc2ccccc12|19|259.34900000000005|2.577500000000001|41.49|3|2|0.375|6|2|2|19|2|0.8375057924076362|0.5576201556433777|2.299662270854132|-0.4704660636329877|1|0|False|1|1
21139|2-[2-hydroxyethyl-[2-(5-nitrofuran-2-yl)quinazolin-4-yl]amino]ethanol|O=[N+]([O-])c1ccc(-c2nc(N(CCO)CCO)c3ccccc3n2)o1|25|344.327|1.5889999999999995|125.76|8|2|0.25|7|3|3|25|0|0.4886632899011772|0.5928359614258853|2.619661203673933|-1.362568989376764|1|0|False|1|1
21140|2-(1H-indol-3-yl)-2-oxoacetohydrazide|NNC(=O)C(=O)c1c[nH]c2ccccc12|15|203.201|0.3404999999999994|87.97999999999999|3|3|0.0|2|2|2|15|0|0.2160683402767001|0.4308054886452265|2.171533118803916|-0.6691970204232934|1|0|False|1|1
21141|2-(1H-indol-3-yl)-N',N'-dimethyl-2-oxoacetohydrazide|CN(C)NC(=O)C(=O)c1c[nH]c2ccccc12|17|231.255|0.9433999999999998|65.2|3|2|0.1666666666666666|3|2|2|17|0|0.4692200450135451|0.5341703306019504|2.381975256144976|-0.5568506142096881|1|0|False|1|1
21143|3-(4-hydroxy-2-methylphenyl)-2-methylquinazolin-4-one|Cc1cc(O)ccc1-n1c(C)nc2ccccc2c1=O|20|266.3|2.708140000000001|55.12|4|1|0.125|1|3|3|20|0|0.7364434156398276|0.6022280118192187|1.9549177184683604|-0.7805752032096799|1|0|False|1|1
21144|trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium;dibromide|CC(C[N+](C)(C)C)c1cccc(C(C)C[N+](C)(C)C)c1|20|278.484|3.306000000000002|0.0|0|0|0.6666666666666666|6|1|1|20|4|0.7004589011905944|0.2300699161293185|3.796436349263633|0.14221929715433|1|0|False|1|1
21145|trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium|CC(C[N+](C)(C)C)c1cccc(C(C)C[N+](C)(C)C)c1|20|278.484|3.306000000000002|0.0|0|0|0.6666666666666666|6|1|1|20|4|0.7004589011905944|0.2300699161293185|3.796436349263633|0.14221929715433|1|0|False|1|1
21146|benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium;dichloride|CC(C[N+](C)(C)Cc1ccccc1)c1cccc(C(C)C[N+](C)(C)Cc2ccccc2)c1|32|430.6800000000002|6.446800000000008|0.0|0|0|0.4|10|3|3|32|4|0.3243960356561314|0.3116108933102667|3.5176957369832182|-0.0100005598317312|0|0|False|1|1
21147|benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium|CC(C[N+](C)(C)Cc1ccccc1)c1cccc(C(C)C[N+](C)(C)Cc2ccccc2)c1|32|430.6800000000002|6.446800000000008|0.0|0|0|0.4|10|3|3|32|4|0.3243960356561314|0.3116108933102667|3.5176957369832182|-0.0100005598317312|0|0|False|1|1
21166|5-chloro-2-[2-(diethylamino)ethoxy]benzamide|CCN(CC)CCOc1ccc(Cl)cc1C(N)=O|18|270.76|2.1595|55.56|3|1|0.4615384615384615|7|1|1|18|0|0.8260455191024337|0.4209179589840422|1.935999413433045|-1.5990288212443335|1|0|False|1|1
21169|N-(6-oxobenzo[c]chromen-2-yl)acetamide|CC(=O)Nc1ccc2oc(=O)c3ccccc3c2c1|19|253.257|2.904600000000001|59.31|3|1|0.0666666666666666|1|3|3|19|0|0.5355197933247828|0.5199143736983703|1.8297181742937472|-0.757849578203321|1|0|False|1|1
21171|(1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene|COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4|25|339.3910000000001|3.088000000000002|40.16|5|0|0.4|2|5|2|25|2|0.8408345140157709|0.5117373223051424|2.9816708508262444|1.0287922810662158|1|0|False|1|1
21172|1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylurea|O=C(Nc1ccccc1)Nc1nc(Cl)nc(Cl)n1|18|284.10599999999994|2.822400000000001|79.8|4|2|0.0|2|2|2|18|0|0.8881905033231391|0.6327908794985796|1.9783819418290167|-1.444612903642372|1|0|False|1|1
21173|3-(4,6-dichloro-1,3,5-triazin-2-yl)-1,1-dimethylurea|CN(C)C(=O)Nc1nc(Cl)nc(Cl)n1|14|236.062|1.2718999999999998|71.01|4|1|0.3333333333333333|1|1|1|14|0|0.7964503275294736|0.3812947198290556|2.5158834962950483|-1.3022517767423782|1|0|False|1|1
21174|1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylurea|CC(C)NC(=O)Nc1nc(Cl)nc(Cl)n1|15|250.089|1.7082999999999997|79.8|4|2|0.4285714285714285|2|1|1|15|0|0.8367210530428741|0.4254595645714907|2.3425158111116104|-1.5387378582985864|1|0|False|1|1
21178|1-(5-methylsulfanyl-1H-indol-3-yl)propan-2-amine|CSc1ccc2[nH]cc(CC(C)N)c2c1|15|220.34099999999995|2.7795000000000005|41.81|2|2|0.3333333333333333|3|2|2|15|2|0.7809760277575135|0.4022225296720308|2.7263175084045947|-0.6128836783680198|1|0|False|1|1
21179|3-(5-benzylsulfanyl-1H-indol-3-yl)butan-2-amine|CC(N)C(C)c1c[nH]c2ccc(SCc3ccccc3)cc12|22|310.466|4.910900000000003|41.81|2|2|0.2631578947368421|5|3|3|22|4|0.6573763610392921|0.5300445128976239|2.9672692703150805|-0.7046117895220955|1|0|False|1|1
21180|N,N-dimethyl-2-(5-methylsulfanyl-1H-indol-3-yl)ethanamine|CSc1ccc2[nH]cc(CCN(C)C)c2c1|16|234.368|2.993900000000002|19.03|2|1|0.3846153846153846|4|2|2|16|0|0.8201324319389526|0.3536629041023187|2.2577761676560257|-0.8035651237937812|1|0|False|1|1
21181|N-methyl-1-(5-methylsulfanyl-1H-indol-3-yl)propan-2-amine|CNC(C)Cc1c[nH]c2ccc(SC)cc12|16|234.368|3.0402000000000013|27.82|2|2|0.3846153846153846|4|2|2|16|2|0.795828854490716|0.3897383904995717|2.8064392385753827|-0.7020293794093501|1|0|False|1|1
21182|N,N-dimethyl-1-(5-methylsulfanyl-1H-indol-3-yl)propan-2-amine|CSc1ccc2[nH]cc(CC(C)N(C)C)c2c1|17|248.39499999999995|3.3824000000000023|19.03|2|1|0.4285714285714285|4|2|2|17|2|0.8364784235970422|0.3598888861656588|2.8431025496502595|-0.8383669459629116|1|0|False|1|1
21183|2-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)indene-1,3-dione|O=C1c2ccccc2C(=O)C1(O)C1(O)C(=O)c2ccccc2C1=O|24|322.27200000000005|0.607|108.74|6|2|0.1111111111111111|1|4|2|24|0|0.7445848660232788|0.5484208093183279|2.3436635162775623|0.3632003039867501|1|0|True|1|1
21184|4-(phenylmethoxycarbonylamino)butanoic acid|O=C(O)CCCNC(=O)OCc1ccccc1|17|237.255|1.7776|75.63000000000001|3|2|0.3333333333333333|6|1|1|17|0|0.7392846283787234|0.4263269394091731|1.6080925433790174|-0.4049434310939294|1|0|False|1|1
21185|(16S,17R)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol|COc1ccc2c(c1)CCC1C2CCC2(C)C1CC(C)(O)C2O|23|316.441|3.2731000000000017|49.69|3|2|0.7|1|4|1|23|12|0.8358167558471938|0.3499276152135875|3.947101482224343|1.650931057504618|1|0|False|1|1
21186|6-methyl-2-pyridin-2-ylquinoline-4-carboxylic acid|Cc1ccc2nc(-c3ccccn3)cc(C(=O)O)c2c1|20|264.284|3.303420000000001|63.08|3|1|0.0625|2|3|3|20|0|0.7709364975797607|0.5725256543861383|1.9160801678610733|-1.1287509976181205|1|0|False|1|1
21187|6-methyl-2-pyridin-3-ylquinoline-4-carboxylic acid|Cc1ccc2nc(-c3cccnc3)cc(C(=O)O)c2c1|20|264.284|3.303420000000001|63.08|3|1|0.0625|2|3|3|20|0|0.7709364975797607|0.5725256543861383|1.904398386484555|-1.2365299388647704|1|0|False|1|1
21192|2-acetamido-3-(2-boronophenyl)propanoic acid|CC(=O)NC(Cc1ccccc1B(O)O)C(=O)O|18|251.047|-1.5017999999999998|106.86|4|4|0.2727272727272727|5|1|1|18|2|0.4762147509119141|0.3150582578617129|2.807421381526659|-0.0571819792336389|1|0|False|1|1
21196|2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine|CN(C)CCOC1Cc2ccccc2Sc2c(Cl)cccc21|22|333.88400000000007|4.666600000000004|12.47|3|0|0.3333333333333333|4|3|2|22|2|0.8066087487595284|0.3706661013242516|3.0969582962379825|-0.5072217484337682|1|0|False|1|1
21198|2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine|CN(C)CCOC1Cc2ccccc2Sc2cc(Cl)ccc21|22|333.88400000000007|4.666600000000004|12.47|3|0|0.3333333333333333|4|3|2|22|2|0.8066087487595284|0.3706661013242516|2.9796923621720506|-0.5150337863107229|1|0|False|1|1
21200|N-benzyl-4-chloro-6-methyl-1,3,5-triazin-2-amine|Cc1nc(Cl)nc(NCc2ccccc2)n1|16|234.69000000000003|2.44552|50.7|4|1|0.1818181818181818|3|2|2|16|0|0.8864578560935331|0.6002420830688148|1.94567723789014|-1.3911686806416|1|0|False|1|1
21201|4-anilino-3-nitro-N-phenylbenzenesulfonamide|O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1|26|369.4020000000001|4.139200000000002|101.34|5|2|0.0|6|3|3|26|0|0.502195809494493|0.9043863376751856|1.844312649546822|-1.7239895987153455|1|0|False|1|1
21203|2-(2-methoxyphenyl)-3,3-diphenylprop-2-enoic acid|COc1ccccc1C(C(=O)O)=C(c1ccccc1)c1ccccc1|25|330.38300000000004|4.738900000000004|46.53|2|1|0.0454545454545454|5|3|3|25|0|0.5428200244225966|0.5490196904937195|1.9644031592535656|-0.11348697175094|1|0|False|1|1
21207|2-diethoxyphosphinothioylisoindole-1,3-dione|CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O|19|299.28800000000007|2.5801000000000007|55.84|5|0|0.3333333333333333|5|2|1|19|0|0.61762903951066|0.4384215531930234|2.8373548606842807|-0.3044463436840421|1|0|False|1|1
21215|1-(1-ethylindol-3-yl)-2-(methylamino)ethanol|CCn1cc(C(O)CNC)c2ccccc21|16|218.3|1.914|37.19|3|2|0.3846153846153846|4|2|2|16|2|0.8222854592274979|0.4977198754509497|2.6927746231907683|-0.3761868554104437|1|0|False|1|1
21216|2-(dimethylamino)-1-(1-propan-2-ylindol-3-yl)ethanol|CC(C)n1cc(C(O)CN(C)C)c2ccccc21|18|246.354|2.817200000000001|28.4|3|1|0.4666666666666667|4|2|2|18|2|0.8982576690727118|0.4790591477820121|2.871407978857897|-0.7899373012680888|1|0|False|1|1
21217|2-(dimethylamino)-1-(1-ethylindol-3-yl)ethanol|CCn1cc(C(O)CN(C)C)c2ccccc21|17|232.327|2.2562000000000006|28.4|3|1|0.4285714285714285|4|2|2|17|2|0.875523602502568|0.4690264547873704|2.727071780419489|-1.043658150535182|1|0|False|1|1
21222|5-hydroxy-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one|COc1cc2c(cc1O)C(=O)c1nccc3cc(OC)c(OC)c-2c13|25|337.33100000000013|3.1776000000000018|77.88000000000001|6|1|0.1578947368421052|3|4|3|25|0|0.618551078589463|0.7630037659576757|2.5798301372755432|1.3207735905769198|1|0|False|1|1
21224|ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium|CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1|51|749.9090000000004|6.054700000000006|169.36|7|3|0.1621621621621621|12|5|4|51|0|0.1144641548407726|0.3135706124272281|3.4170960327955537|-0.5830926355749588|0|1|True|1|1
21225|2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium;nitrate|c1ccc2c(CC3=NCC[NH2+]3)cccc2c1|16|211.288|1.3577999999999997|28.97|1|1|0.2142857142857142|2|3|2|16|0|0.7768985025901469|0.2714854690426075|3.2462340522714097|-0.351597827978675|1|0|False|1|1
21234|6-N,6-N,2-trimethylacridine-3,6-diamine|Cc1cc2cc3ccc(N(C)C)cc3nc2cc1N|19|251.333|3.344620000000001|42.150000000000006|3|1|0.1875|1|3|3|19|0|0.5324952594391134|0.4796484123758205|2.272824560360512|-0.9015123258837946|1|0|False|1|1
21235|(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid|CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C|22|300.44200000000006|4.904900000000004|37.3|1|1|0.65|2|3|1|22|6|0.842704075229501|0.2315175224074736|3.4303733451793192|1.9358575866242007|1|0|False|1|1
21237|3a,6a-diphenyl-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione|O=C1NC2(c3ccccc3)NC(=O)NC2(c2ccccc2)N1|22|294.314|1.318|82.26|2|4|0.125|2|4|2|22|0|0.6734882122506657|0.3092788601811367|2.9640094135154573|0.0851774814970227|1|0|False|1|1
21238|barium(2+);5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate|Cc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl|25|375.8130000000001|4.826720000000004|102.15|6|1|0.0588235294117647|3|3|3|25|0|0.5228077495092057|0.7692155018882363|2.8695950488856727|-0.7729217393622757|1|0|True|1|1
21239|5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid|Cc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)O)cc1Cl|25|376.82100000000014|5.169320000000004|99.32|5|2|0.0588235294117647|3|3|3|25|0|0.4861244366931506|0.8384889285374|2.5535575906916925|-0.6980355209590359|0|0|True|1|1
21246|2,6-ditert-butyl-4-nitroaniline|CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1N|18|250.342|3.772000000000002|69.16|3|1|0.5714285714285714|1|1|1|18|0|0.4682920867055289|0.3427758725954098|2.4332985029149903|-0.7428461226475666|1|0|False|1|1
21247|3-[[4-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CNC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)C3CC2)cc1|32|455.5160000000002|0.4660000000000019|119.69|5|3|0.3181818181818182|7|4|2|32|4|0.4141311803837063|0.7158197349553982|3.7256573258539305|-0.5895302430511749|1|0|False|1|1
21248|trimethyl-[2-[[4-[4-[2-(trimethylazaniumyl)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]ethyl]azanium;diiodide|C[N+](C)(C)CCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCC[N+](C)(C)C)cc2)cc1|32|484.6880000000002|1.322600000000003|92.34|4|2|0.4545454545454545|11|2|2|32|0|0.4707886436930432|0.61541108105956|2.559169743755831|-0.4469911875813999|1|0|False|1|1
21249|trimethyl-[2-[[4-[4-[2-(trimethylazaniumyl)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]ethyl]azanium|C[N+](C)(C)CCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCC[N+](C)(C)C)cc2)cc1|32|484.6880000000002|1.322600000000003|92.34|4|2|0.4545454545454545|11|2|2|32|0|0.4707886436930432|0.61541108105956|2.559169743755831|-0.4469911875813999|1|0|False|1|1
21260|4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenol|Oc1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1|21|280.367|4.863800000000005|40.46|2|2|0.2631578947368421|2|3|2|21|0|0.8240433626108903|0.3967570451752085|2.144053204290934|0.2718183440432238|1|0|False|1|1
21261|(2R)-2-amino-3-benzhydrylsulfanylpropanoic acid|NC(CSC(c1ccccc1)c1ccccc1)C(=O)O|20|287.384|2.921100000000001|63.32000000000001|3|2|0.1875|6|2|2|20|2|0.8571874105900106|0.6352271890161904|2.473927368335086|0.105539061553175|1|0|False|1|1
21266|6-methoxy-2-phenyl-1-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-ol|COc1ccc2c(c1)CCC(c1ccccc1)C2(O)c1ccccn1|25|331.415|4.0561000000000025|42.35|3|1|0.2272727272727272|3|4|3|25|4|0.7869540405575963|0.6080380805724495|3.0849719197400107|0.306563353594128|1|0|False|1|1
21267|6-methoxy-2-phenyl-1-pyridin-4-yl-3,4-dihydro-2H-naphthalen-1-ol|COc1ccc2c(c1)CCC(c1ccccc1)C2(O)c1ccncc1|25|331.415|4.0561000000000025|42.35|3|1|0.2272727272727272|3|4|3|25|4|0.7869540405575963|0.6080380805724495|3.073259590972888|0.6098303680581639|1|0|False|1|1
21269|(1R)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-ol|COc1ccc2c(c1)CCC1C2CCC2(C)C(O)OCC12|21|288.387|3.1061000000000014|38.69|3|1|0.6666666666666666|1|4|1|21|10|0.862725283295146|0.3140900823696761|3.906199967117214|1.7453866248993426|1|0|False|1|1
21273|5-chloro-N-(3,4-dichlorophenyl)-2-hydroxy-3-phenylbenzamide|O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(-c2ccccc2)c1O|25|392.6690000000001|6.2717000000000045|49.33|2|2|0.0|3|3|3|25|0|0.5514804991842253|0.548800628321567|1.8959824449678493|-1.18403104094516|0|0|False|1|1
21277|1-chloro-4-(trichloromethyl)benzene|Clc1ccc(C(Cl)(Cl)Cl)cc1|11|229.921|4.1667000000000005|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.5863837162361379|0.1658750759673515|2.064506967596964|-0.8087785077847364|1|0|False|1|1
21278|1-chloro-4-[2-(4-chlorophenyl)ethyl]benzene|Clc1ccc(CCc2ccc(Cl)cc2)cc1|16|251.15600000000003|4.778600000000003|0.0|0|0|0.1428571428571428|3|2|2|16|0|0.7359952633980948|0.2902985024170459|1.2683377787821914|-0.4114400330191562|1|0|False|1|1
21279|6-chloro-2-N,4-N-dimethoxy-1,3,5-triazine-2,4-diamine|CONc1nc(Cl)nc(NOC)n1|13|205.605|0.4715999999999999|81.19|7|2|0.4|4|1|1|13|0|0.6918839375565886|0.3880011550840059|3.220358980778056|-0.6214244736678847|1|0|False|1|1
21282|5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one|O=c1c2c([nH]c3ccccc13)CCCCC2|16|213.27999999999992|2.797000000000001|32.86|1|1|0.3571428571428571|0|3|2|16|0|0.670532876795219|0.2557758287590694|2.035379244579101|-0.2945233725266312|1|0|False|1|1
21283|N-(3-morpholin-4-ium-4-ylpropyl)-2,2-diphenoxyacetamide;chloride|O=C(NCCC[NH+]1CCOCC1)C(Oc1ccccc1)Oc1ccccc1|27|371.4570000000001|0.8919000000000019|61.23|4|2|0.3809523809523809|9|3|2|27|0|0.5077860754756691|0.6620464510244229|3.2856663464534064|-0.4377110621271111|1|0|False|1|1
21284|N-(3-morpholin-4-ylpropyl)-2,2-diphenoxyacetamide|O=C(NCCCN1CCOCC1)C(Oc1ccccc1)Oc1ccccc1|27|370.44900000000007|2.309|60.030000000000015|5|1|0.3809523809523809|9|3|2|27|0|0.5422090472439433|0.6922514160662178|2.165434615684175|-0.9843147721685924|1|0|False|1|1
21289|4-diethoxyphosphinothioyloxy-N,N,6-trimethylpyrimidin-2-amine|CCOP(=S)(OCC)Oc1cc(C)nc(N(C)C)n1|19|305.34000000000003|2.5273200000000005|56.71|7|0|0.6363636363636364|7|1|1|19|0|0.7173721949576046|0.370017219076257|3.044019984248499|-0.5597128592527315|1|0|False|1|1
21295|N,N-dimethyl-3-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yloxy)propan-1-amine|CN(C)CCCOc1c2c(nc3ccccc13)CCCCC2|22|298.4300000000001|3.8342000000000014|25.36|3|0|0.5263157894736842|5|3|2|22|0|0.6193676535997558|0.4268233749855625|2.202371674494449|-0.6053291390608545|1|0|False|1|1
21297|N,N-diethyl-2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yloxy)ethanamine|CCN(CC)CCOc1c2c(nc3ccccc13)CCCCC2|23|312.45700000000016|4.224300000000004|25.36|3|0|0.55|6|3|2|23|0|0.7466312667212188|0.4372594785927691|2.254400392950872|-0.8450177381989477|1|0|False|1|1
21299|N,N-dimethyl-2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yloxy)propan-1-amine|CC(CN(C)C)Oc1c2c(nc3ccccc13)CCCCC2|22|298.4300000000001|3.832600000000003|25.36|3|0|0.5263157894736842|4|3|2|22|2|0.8021203166789087|0.416483576633484|2.817452801732488|-0.6705108138905728|1|0|False|1|1
21301|2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethylethanamine|CN(C)CCOc1c2c(nc3ccc(Cl)cc13)CCCCC2|22|318.8480000000002|4.097500000000003|25.36|3|0|0.5|4|3|2|22|0|0.7936621760217163|0.4256010025702615|2.3071848956482945|-0.8888188026543093|1|0|False|1|1
21303|2-[(3-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethylpropan-1-amine|CC(CN(C)C)Oc1c2c(nc3cc(Cl)ccc13)CCCCC2|23|332.8750000000002|4.486000000000004|25.36|3|0|0.5263157894736842|4|3|2|23|2|0.771460817382861|0.4319319948743095|2.93366864270976|-0.8792297620161564|1|0|False|1|1
21307|6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide|CC1=C(C(=O)Nc2ccccc2)SCCO1|16|235.308|2.620000000000001|38.33|3|1|0.25|2|2|1|16|0|0.8559831331205645|0.3163544805247726|2.2862474720038506|-1.5033392782149877|1|0|False|1|1
21309|3-(4-chlorophenyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole;chloride|Clc1ccc(-c2cc(CC[NH+]3CCCCC3)on2)cc1|20|291.8019999999999|2.6063|30.47|2|1|0.4375|4|3|2|20|0|0.9385233683275642|0.4164225868531783|3.490314491610473|-1.18086293228456|1|0|False|1|1
21310|3-(4-chlorophenyl)-5-(2-piperidin-1-ylethyl)-1,2-oxazole|Clc1ccc(-c2cc(CCN3CCCCC3)on2)cc1|20|290.79399999999987|4.023400000000002|29.270000000000003|3|0|0.4375|4|3|2|20|0|0.8514127644274218|0.427011256784898|2.0190832008673176|-1.72641254175826|1|0|False|1|1
21312|4-butoxy-N-ethyl-6-methyl-1,3,5-triazin-2-amine|CCCCOc1nc(C)nc(NCC)n1|15|210.281|1.79072|59.93000000000001|5|1|0.7|6|1|1|15|0|0.725247835814517|0.4810164811847727|2.3179693825401806|-1.28024699042458|1|0|False|1|1
21319|(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|30|453.8790000000002|2.6878199999999994|112.74|6|2|0.3684210526315789|4|4|2|30|6|0.6840735128490479|0.7580007396721246|3.670748550645284|-0.6242770726992569|1|0|False|1|1
21323|N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-3-ium-2-amine;chloride|c1ccc2c(c1)CCCC2NC1=[NH+]CCN1|16|216.308|-0.3065999999999988|38.03|2|3|0.4615384615384615|1|3|1|16|2|0.6025143888742567|0.2038035825435596|3.915197700113844|-0.3772824480492001|1|0|False|1|1
21324|N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine|c1ccc2c(c1)CCCC2NC1=NCCN1|16|215.3|1.6127999999999998|36.42|3|2|0.4615384615384615|1|3|1|16|2|0.7464611762397494|0.2843597541766656|2.913826546267691|-0.3792316206786376|1|0|False|1|1
21325|N-[2-(2-acetamidophenyl)ethyl]-1-hydroxynaphthalene-2-carboxamide|CC(=O)Nc1ccccc1CCNC(=O)c1ccc2ccccc2c1O|26|348.402|3.4763000000000024|78.43|3|3|0.1428571428571428|5|3|3|26|0|0.6604614125166789|0.6799701741390456|1.9405228366570064|-0.8551496122327884|1|0|False|1|1
21329|sodium;2-methyl-5-nitrobenzenesulfonate|Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-]|14|216.194|0.8073199999999999|100.34|5|0|0.1428571428571428|2|1|1|14|0|0.4132637389339163|0.3370242823862643|2.561419047230599|-1.6792488516642716|1|0|False|1|1
21330|6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide|CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1|18|267.306|1.3016|72.47|4|1|0.25|2|2|1|18|0|0.876312408696768|0.4245496683527002|2.607444964453453|-1.2219683770632113|1|0|False|1|1
21333|1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;dihydrochloride|O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1|34|452.51800000000014|2.8908000000000005|106.98|6|4|0.1538461538461538|6|5|3|34|0|0.4613535058504765|0.6150344467120057|2.422353348704007|-0.6514495702644707|1|0|False|1|1
21334|1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide|O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1|34|452.51800000000014|2.8908000000000005|106.98|6|4|0.1538461538461538|6|5|3|34|0|0.4613535058504765|0.6150344467120057|2.422353348704007|-0.6514495702644707|1|0|False|1|1
21335|4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|COc1c2c(cc3cc[nH+]cc13)OCO2|15|204.205|1.391199999999999|41.83|3|0|0.1818181818181818|1|3|2|15|0|0.7044993615042693|0.3392173148561279|3.738190811111609|1.1376914126241195|1|0|False|1|1
21336|4-methoxy-[1,3]dioxolo[4,5-g]isoquinoline|COc1c2c(cc3ccncc13)OCO2|15|203.19699999999995|1.972099999999999|40.58|4|0|0.1818181818181818|1|3|2|15|0|0.7100509697795466|0.394597110331519|2.4581516502724483|0.6030588762887867|1|0|False|1|1
21337|4-methoxy-6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;iodide|COc1c2c(cc3cc[n+](C)cc13)OCO2|16|218.232|1.4015999999999995|31.57|3|0|0.25|1|3|2|16|0|0.6779690873135904|0.3204781533974551|2.8339170372212426|1.2176451724685502|1|0|False|1|1
21338|4-methoxy-6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium|COc1c2c(cc3cc[n+](C)cc13)OCO2|16|218.232|1.4015999999999995|31.57|3|0|0.25|1|3|2|16|0|0.6779690873135904|0.3204781533974551|2.8339170372212426|1.2176451724685502|1|0|False|1|1
21339|triethyl-[2-[4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium;triiodide|CC[N+](CC)(CC)CCOc1ccc(OCC[N+](CC)(CC)CC)cc1|26|366.59000000000015|4.197200000000003|18.46|2|0|0.7272727272727273|14|1|1|26|0|0.4595584803640309|0.1834294384604657|2.746778189257311|-0.1554438800165346|1|0|False|1|1
21340|triethyl-[2-[4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium|CC[N+](CC)(CC)CCOc1ccc(OCC[N+](CC)(CC)CC)cc1|26|366.59000000000015|4.197200000000003|18.46|2|0|0.7272727272727273|14|1|1|26|0|0.4595584803640309|0.1834294384604657|2.746778189257311|-0.1554438800165346|1|0|False|1|1
21344|1H-indol-3-yl(piperidin-4-yl)methanone|O=C(c1c[nH]c2ccccc12)C1CCNCC1|17|228.295|2.3502|44.89|2|2|0.3571428571428571|2|3|2|17|0|0.7749028845650622|0.3807177840174104|2.175058274148249|-0.2980963451973|1|0|False|1|1
21345|3-(pyridin-3-ylmethyl)-1H-indole|c1cncc(Cc2c[nH]c3ccccc23)c1|16|208.264|3.153700000000001|28.68|1|1|0.0714285714285714|2|3|3|16|0|0.688174012457725|0.304097563535613|1.8274619368867933|-0.4443135484176393|1|0|False|1|1
21346|3-(piperidin-2-ylmethyl)-1H-indole|c1ccc2c(CC3CCCCN3)c[nH]c2c1|16|214.312|2.8525|27.82|1|2|0.4285714285714285|2|3|2|16|2|0.7901356096624724|0.2793056466944534|2.5794188539599983|0.3379608881473481|1|0|False|1|1
21347|3-(piperidin-3-ylmethyl)-1H-indole|c1ccc2c(CC3CCCNC3)c[nH]c2c1|16|214.312|2.71|27.82|1|2|0.4285714285714285|2|3|2|16|2|0.790076350117656|0.2789405098817415|2.5557015462676915|0.0095259676928043|1|0|False|1|1
21352|3-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylpropan-1-amine|CCN(CCCc1ccc(Cl)cc1)Cc1ccc(OC)c(OC)c1|24|347.88600000000014|4.811900000000004|21.700000000000003|3|0|0.4|9|2|2|24|0|0.6492473299903533|0.3753654137925074|1.8266065596461267|-1.0937965310527915|1|0|False|1|1
21356|5,6-dichloro-3H-1,3-benzoxazol-2-one|O=c1[nH]c2cc(Cl)c(Cl)cc2o1|12|204.012|2.4279|46.0|2|1|0.0|0|2|2|12|0|0.7155562951652176|0.329433335643829|2.399692610358887|-0.7552150978261835|1|0|False|1|1
21361|2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethylpropan-1-amine|CC(CN(C)C)Oc1c2c(nc3ccc(Cl)cc13)CCCCC2|23|332.8750000000002|4.486000000000004|25.36|3|0|0.5263157894736842|4|3|2|23|2|0.771460817382861|0.4319319948743095|2.919760713715677|-0.8961462970338958|1|0|False|1|1
21369|5-(bromomethyl)-3-(4-chlorophenyl)-1,2-oxazole|Clc1ccc(-c2cc(CBr)on2)cc1|14|272.52899999999994|3.8899000000000017|26.03|2|0|0.1|2|2|2|14|0|0.7752669427791739|0.2915454490461494|2.158643277999829|-1.6758121171180786|1|0|False|1|1
21370|2-[(2-chlorophenyl)disulfanyl]ethylazanium;chloride|[NH3+]CCSSc1ccccc1Cl|12|220.77|2.3222000000000005|27.64|2|1|0.25|4|1|1|12|0|0.6232322159841105|0.266096876730237|3.3738492537155302|-0.883862754341425|1|0|False|1|1
21371|2-[(2-chlorophenyl)disulfanyl]ethanamine|NCCSSc1ccccc1Cl|12|219.762|3.039000000000001|26.02|3|1|0.25|4|1|1|12|0|0.6229428419610256|0.323624118113034|2.533807172267565|-0.8179594950242999|1|0|False|1|1
21373|N-[4-[(4-hydroxyphenyl)diazenyl]phenyl]acetamide|CC(=O)Nc1ccc(N=Nc2ccc(O)cc2)cc1|19|255.277|3.766000000000002|74.05|4|2|0.0714285714285714|3|2|2|19|0|0.8191115708035221|0.666738001273498|2.0569566358322096|-0.6890102983683052|1|0|True|1|1
21374|4-[(4-ethylphenyl)diazenyl]-N,N-dimethylaniline|CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1|19|253.349|4.730400000000004|27.96|3|0|0.25|4|2|2|19|0|0.7237550409115341|0.4061921363470976|2.0982181742937485|-1.0148662969074684|1|0|True|1|1
21376|2,5-bis(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazole|COc1ccc(-c2nnc(-c3ccc(OC)c([N+](=O)[O-])c3)o2)cc1[N+](=O)[O-]|27|372.2930000000001|3.2372000000000014|143.66000000000005|9|0|0.125|6|3|3|27|0|0.4700299533710717|0.4316128413835206|2.274630577222636|-0.8447995396984999|0|0|False|1|1
21382|3-(2-chloro-9,10-dihydroacridin-9-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21|21|300.833|4.870700000000004|15.27|2|1|0.3333333333333333|4|3|2|21|2|0.8662663446746823|0.3645079711116127|2.753505922120759|-0.5867939947160095|1|0|False|1|1
21383|2,4,6-tris(dichloromethyl)-1,3,5-triazine|ClC(Cl)c1nc(C(Cl)Cl)nc(C(Cl)Cl)n1|15|329.829|4.3002|38.67|3|0|0.5|3|1|1|15|0|0.7759606535335679|0.3195288472007059|3.716156038262204|-0.2729283340135933|1|0|False|1|1
21384|2,4-bis(dichloromethyl)-6-methyl-1,3,5-triazine|Cc1nc(C(Cl)Cl)nc(C(Cl)Cl)n1|13|260.939|3.1324200000000006|38.67|3|0|0.5|2|1|1|13|0|0.7673088603850922|0.2739777120232394|3.680757849556338|-0.6101477799773614|1|0|False|1|1
21385|2-(dichloromethyl)-4,6-dimethoxy-1,3,5-triazine|COc1nc(OC)nc(C(Cl)Cl)n1|13|224.04700000000005|1.365|57.13|5|0|0.5|3|1|1|13|0|0.7252471266056492|0.3686839875826808|3.012020848909925|-0.6118456218023616|1|0|False|1|1
21386|2,4-dimethoxy-6-(trichloromethyl)-1,3,5-triazine|COc1nc(OC)nc(C(Cl)(Cl)Cl)n1|14|258.492|1.7155|57.13|5|0|0.5|2|1|1|14|0|0.7560340249528615|0.3562860162531669|2.928293059704613|-0.6589696748225501|1|0|False|1|1
21387|pyren-1-ol|Oc1ccc2ccc3cccc4ccc1c2c34|17|218.255|4.289600000000002|20.23|1|1|0.0|0|4|4|17|0|0.436399244366459|0.2258287394344991|1.908361966455942|0.3579665259016824|1|0|False|1|1
21388|1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride|O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1|26|348.4100000000001|2.0302|89.91|5|4|0.2105263157894736|4|4|2|26|0|0.6814642058590425|0.5517102994073668|2.5672488700830414|-0.909505620426|1|0|False|1|1
21389|1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea|O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1|26|348.4100000000001|2.0302|89.91|5|4|0.2105263157894736|4|4|2|26|0|0.6814642058590425|0.5517102994073668|2.5672488700830414|-0.909505620426|1|0|False|1|1
21391|N,N-diethyl-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]ethanamine|CCN(CC)CCn1c(-c2ccc(OC)cc2)nc2ccccc21|24|323.44000000000005|4.053700000000004|30.29|4|0|0.35|7|3|3|24|0|0.6568450541952764|0.5870088371054714|1.9485418340903544|-1.4602154286113709|1|0|False|1|1
21394|2,6-dibromo-4-chlorophenol|Oc1c(Br)cc(Cl)cc1Br|10|286.35|3.5706000000000007|20.23|1|1|0.0|0|1|1|10|0|0.7727726948465352|0.1757354482665072|2.155085343006876|-0.3280233946560099|1|0|False|1|1
21398|1-(4-aminophenyl)-3-pyridin-2-ylprop-2-en-1-one|Nc1ccc(C(=O)C=Cc2ccccn2)cc1|17|224.26300000000003|2.5599000000000007|55.98|3|1|0.0|3|2|2|17|0|0.4949335692113725|0.5239427698224408|2.008929690160807|-0.7979315309669824|1|0|False|1|1
21400|N-[4-(diethylamino)phenyl]acetamide|CCN(CC)c1ccc(NC(C)=O)cc1|15|206.289|2.4912|32.34|2|1|0.4166666666666667|4|1|1|15|0|0.820492972262477|0.2729554226369986|1.6760670775281206|-1.6898736281440536|1|0|True|1|1
21402|1,4-diaminoanthracene-9,10-diol|Nc1ccc(N)c2c(O)c3ccccc3c(O)c12|18|240.26200000000003|2.5686000000000004|92.5|4|4|0.0|0|3|3|18|0|0.2758636285843521|0.4109800349268704|2.4385994259919155|0.2294754526852444|0|0|False|1|1
21404|copper;2-oxido-3-phenylbenzoate|O=C([O-])c1cccc(-c2ccccc2)c1[O-]|16|212.204|0.7906999999999997|63.19|3|0|0.0|2|2|2|16|0|0.7388646169162765|0.3982621839270204|2.6607023215021783|-0.388170304110625|1|0|False|1|1
21409|(3-hydroxy-2-phenoxy-3-phenylpropyl)-dimethylazanium;chloride|C[NH+](C)CC(Oc1ccccc1)C(O)c1ccccc1|20|272.368|1.3121000000000005|33.900000000000006|2|2|0.2941176470588235|6|2|2|20|4|0.8312587432450541|0.429534157364101|3.48098247196684|0.261557023542955|1|0|False|1|1
21410|3-(dimethylamino)-2-phenoxy-1-phenylpropan-1-ol|CN(C)CC(Oc1ccccc1)C(O)c1ccccc1|20|271.36|2.7292000000000014|32.7|3|1|0.2941176470588235|6|2|2|20|4|0.8765870365183147|0.5257564776715706|2.735716884922306|-0.1196128789467949|1|0|False|1|1
21413|3-bromoquinoline|Brc1cnc2ccccc2c1|11|208.058|2.997300000000001|12.89|1|0|0.0|0|2|2|11|0|0.6479326565476233|0.1735072128343969|1.659168124758768|-1.5768929653425994|1|0|False|1|1
21417|2,2,2-trichloro-1-(4-chlorophenyl)ethanol|OC(c1ccc(Cl)cc1)C(Cl)(Cl)Cl|13|259.947|3.7436|20.23|1|1|0.25|1|1|1|13|2|0.76217932584162|0.1783372700337234|2.725671327715516|-0.4073375748390076|1|0|False|1|1
21419|2,4-dichloro-6-phenylphenol|Oc1c(Cl)cc(Cl)cc1-c1ccccc1|15|239.101|4.366000000000001|20.23|1|1|0.0|1|2|2|15|0|0.7829767293087441|0.2468768221246665|1.7113331188039176|-0.3130751148101466|1|0|False|1|1
21433|N-(3-nitrophenyl)-1-phenylmethanimine|O=[N+]([O-])c1cccc(N=Cc2ccccc2)c1|17|226.235|3.345400000000001|55.5|3|0|0.0|3|2|2|17|0|0.4575030495627625|0.4422194274718307|1.9673997058593944|-1.6827240155019174|1|0|False|1|1
21434|(5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium;chloride|CCC(=N)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|23|309.47700000000003|3.3255700000000017|28.290000000000003|1|2|0.3809523809523809|7|2|2|23|2|0.7346436570900732|0.3656869156722275|3.637325055431656|7.081601037392406e-05|1|0|False|1|1
21435|5-imino-N,N-dimethyl-4,4-diphenylheptan-2-amine|CCC(=N)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|23|308.469|4.742670000000005|27.090000000000003|2|1|0.3809523809523809|7|2|2|23|2|0.7347131752497221|0.4293971502262036|2.9269286612008845|-0.2038532309177956|1|0|False|1|1
21436|1-(piperidin-1-ylmethyl)naphthalen-2-ol|Oc1ccc2ccccc2c1CN1CCCCC1|18|241.3339999999999|3.5313000000000017|23.47|2|1|0.375|2|3|2|18|0|0.8690674049095104|0.3285026885743125|1.789294961550695|-0.616105911332639|1|0|True|1|1
21440|3-(2-nitrophenyl)-2-phenylprop-2-enoic acid|O=C(O)C(=Cc1ccccc1[N+](=O)[O-])c1ccccc1|20|269.256|3.220000000000001|80.44|3|1|0.0|4|2|2|20|0|0.3996934384196247|0.6048027458481136|1.982342993193635|-0.6717774540024|1|0|False|1|1
21443|2-[(5-chloro-2-hydroxyphenyl)methylidene]propanedinitrile|N#CC(C#N)=Cc1cc(Cl)ccc1O|14|204.616|2.4761600000000006|67.81|3|1|0.0|1|1|1|14|0|0.7148958647375006|0.323138090348869|2.600562771926956|-1.0220422510555789|1|0|True|1|1
21448|2-chloro-3-(dimethylamino)naphthalene-1,4-dione|CN(C)C1=C(Cl)C(=O)c2ccccc2C1=O|16|235.67|2.0776000000000003|37.38|3|0|0.1666666666666666|1|2|1|16|0|0.7480235038499875|0.2437919640916853|2.3242228939529834|-0.2549445116689249|1|0|True|1|1
21453|5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1ccc(Cc2cnc(N)nc2N)cc1OC|19|260.297|1.249|96.28|6|2|0.2307692307692307|4|2|2|19|0|0.8583914380649984|0.6525729422356079|2.062807143814794|-0.1238749028899105|1|0|False|1|1
21454|3-(piperidin-1-ylmethyl)-1H-indole|c1ccc2c(CN3CCCCC3)c[nH]c2c1|16|214.312|3.1538000000000013|19.03|1|1|0.4285714285714285|2|3|2|16|0|0.8132893417171471|0.2541208921407633|1.7396109753483326|-0.9670186539917084|1|0|False|1|1
21462|[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium;chloride|CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C|19|263.40500000000003|3.118440000000001|29.1|1|1|0.5625|6|1|1|19|0|0.7850319279468758|0.2450481452226937|2.516799169768861|-0.7806964133505684|1|0|False|1|1
21463|[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium;chloride|C=CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C|20|275.41600000000005|3.2845400000000016|29.1|1|1|0.4705882352941176|7|1|1|20|0|0.6002720731672331|0.2480112788763971|2.780900410776052|-0.6399653999742599|1|0|False|1|1
21464|[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium|C=CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C|20|275.41600000000005|3.2845400000000016|29.1|1|1|0.4705882352941176|7|1|1|20|0|0.6002720731672331|0.2480112788763971|2.780900410776052|-0.6399653999742599|1|0|False|1|1
21469|2-(5-methyl-2-phenylpyrazol-3-yl)oxyethanol|Cc1cc(OCCO)n(-c2ccccc2)n1|16|218.25600000000003|1.5518199999999998|47.28|4|1|0.25|4|2|2|16|0|0.8465874631273642|0.6031486191956297|2.062972221167728|-1.217839157014181|1|0|False|1|1
21472|2-(4,5,6-trimethoxy-1H-indol-3-yl)ethylazanium;chloride|COc1cc2[nH]cc(CC[NH3+])c2c(OC)c1OC|18|251.30599999999995|0.9780999999999996|71.12|3|2|0.3846153846153846|5|2|2|18|0|0.8317318630391257|0.5950586679851352|3.057245579838068|0.4209565651501611|1|0|False|1|1
21473|2-(4,5,6-trimethoxy-1H-indol-3-yl)ethanamine|COc1cc2[nH]cc(CCN)c2c(OC)c1OC|18|250.298|1.6949|69.5|4|2|0.3846153846153846|5|2|2|18|0|0.8469663160272053|0.6992665856537678|2.412895425991916|0.5866526387255778|1|0|False|1|1
21477|4-(1H-indol-3-ylmethyl)morpholine|c1ccc2c(CN3CCOCC3)c[nH]c2c1|16|216.284|2.0001|28.26|2|1|0.3846153846153846|2|3|2|16|0|0.8313050232760117|0.3289444331380468|1.834073475348332|-1.2592739762213894|1|0|False|1|1
21478|3-(pyrrolidin-1-ylmethyl)-1H-indole|c1ccc2c(CN3CCCC3)c[nH]c2c1|15|200.285|2.763700000000001|19.03|1|1|0.3846153846153846|2|3|2|15|0|0.7894225341940937|0.2498227362276545|1.7285577341885343|-1.0082912655245553|1|0|False|1|1
21481|fluoranthene-2,3-dione|O=C1C=C2c3ccccc3-c3cccc(c32)C1=O|18|232.238|2.864100000000001|34.14|2|0|0.0|0|4|2|18|0|0.5583710116793553|0.2648133662657644|2.3070106922641056|0.7050789425483334|1|0|True|1|1
21484|4-chloro-2,6-dinitroaniline|Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]|14|217.568|1.7386|112.3|5|1|0.0|2|1|1|14|0|0.4604876597783015|0.3997837621345786|2.371276739538292|-1.2406141349864783|1|0|False|1|1
21485|N-[2-(2-chlorophenoxy)ethyl]cyclopropanamine;hydrochloride|Clc1ccccc1OCCNC1CC1|14|211.69199999999995|2.470800000000001|21.26|2|1|0.4545454545454545|5|2|1|14|0|0.7560357420656497|0.255323159018433|1.7192078933844446|-1.137040384553507|1|0|False|1|1
21486|N-[2-(2-chlorophenoxy)ethyl]cyclopropanamine|Clc1ccccc1OCCNC1CC1|14|211.69199999999995|2.470800000000001|21.26|2|1|0.4545454545454545|5|2|1|14|0|0.7560357420656497|0.255323159018433|1.7192078933844446|-1.137040384553507|1|0|False|1|1
21490|N-(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-diethylpropane-1,3-diamine|CCN(CC)CCCNc1c2c(nc3ccc(Cl)cc13)CCCC2|24|345.9180000000002|4.910800000000004|28.16|3|1|0.55|7|3|2|24|0|0.7224272211379197|0.551144726484696|2.351880295628815|-1.4505851737643256|1|0|False|1|1
21494|(4-chlorophenyl)-(4-methylphenyl)methanone|Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1|16|230.694|3.8794200000000014|17.07|1|0|0.0714285714285714|2|2|2|16|0|0.7159572957157853|0.212402233669811|1.3300346291944862|-0.8847361143125498|1|0|False|1|1
21495|9-chloro-1,2,3,4-tetrahydroacridine|Clc1c2c(nc3ccccc13)CCCC2|15|217.699|3.767000000000002|12.89|1|0|0.3076923076923077|0|3|2|15|0|0.6548421361844998|0.1760070668105654|2.005413888034685|-0.8981817643453333|1|0|False|1|1
21496|1,5-diphenylpentan-3-one|O=C(CCc1ccccc1)CCc1ccccc1|18|238.33|3.821100000000003|17.07|1|0|0.2352941176470588|6|2|2|18|0|0.7473409138936866|0.2520386239719989|1.492200912203817|0.2040384739109222|1|0|False|1|1
21502|2,7-dinitro-9H-fluorene|O=[N+]([O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2|19|256.217|3.074200000000001|86.28|4|0|0.0769230769230769|2|3|2|19|0|0.520386281365871|0.5072559987750554|2.1671653441050687|-0.6958661879918369|1|0|False|1|1
21505|[1-(5-nitrofuran-2-yl)ethylideneamino]urea|CC(=NNC(N)=O)c1ccc([N+](=O)[O-])o1|15|212.165|0.5800999999999996|123.76|5|2|0.1428571428571428|3|1|1|15|0|0.4315187709358163|0.4131381222349916|2.6388442726500703|-1.97577039347082|1|0|False|1|1
21506|1-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]urea|CNC(=O)NN=Cc1ccc([N+](=O)[O-])o1|15|212.165|0.4506999999999999|109.77|5|2|0.1428571428571428|3|1|1|15|0|0.4301513724945986|0.4259357640362315|2.642450942443693|-2.2088507819576|1|0|False|1|1
21509|(6-amino-7-methylacridin-3-yl)-dimethylazanium;chloride|Cc1cc2cc3ccc([NH+](C)C)cc3nc2cc1N|19|252.341|2.05462|43.35|2|2|0.1875|1|3|3|19|0|0.514051817002466|0.3946811228448114|3.4139827606507875|-0.4218516637308473|1|0|False|1|1
21510|2,8-dichlorodibenzofuran|Clc1ccc2oc3ccc(Cl)cc3c2c1|15|237.085|4.892800000000002|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815058|0.1985149580615413|1.8006268576232376|-0.4551020158461933|1|0|False|1|1
21515|3-benzylsulfanyl-2-[(2-phenylacetyl)amino]propanoic acid|O=C(Cc1ccccc1)NC(CSCc1ccccc1)C(=O)O|23|329.421|2.7319000000000004|66.4|3|2|0.2222222222222222|8|2|2|23|2|0.7813788657635089|0.6435027102239461|2.24291417256452|-0.5433587764255609|1|0|False|1|1
21516|2,6-dibromo-1,7-diphenylheptane-1,7-dione|O=C(c1ccccc1)C(Br)CCCC(Br)C(=O)c1ccccc1|23|438.159|5.449500000000004|34.14|2|0|0.2631578947368421|8|2|2|23|4|0.4060530628364782|0.4075156796244342|2.9544428120531308|0.039172365243913|0|0|False|1|1
21517|2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate|CCCCCCCCCCCC[n+]1ccc2ccccc2c1|22|298.494|6.048200000000007|3.88|0|0|0.5714285714285714|11|2|2|22|0|0.3511065292456069|0.2466259111450952|2.210640990322851|0.0420194161135727|0|0|False|1|1
21519|disodium;7-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate|O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccc(N=Nc4ccccc4)cc3)c(O)ccc2c1|35|510.5090000000001|5.184400000000005|184.07|11|1|0.0|6|4|4|35|0|0.2731688856266397|0.3519150239915006|3.43245393720063|-0.4095810666026315|0|1|True|1|1
21520|7-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonic acid|O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(N=Nc4ccccc4)cc3)c(O)ccc2c1|35|512.5250000000002|5.869600000000005|178.41|9|3|0.0|6|4|4|35|0|0.2133504294342502|0.3959682948414708|2.9855382386135023|-0.3801367993028886|0|1|True|1|1
21522|3-oxo-2,3-diphenylpropanenitrile|N#CC(C(=O)c1ccccc1)c1ccccc1|17|221.259|3.176680000000002|40.86|2|0|0.0666666666666666|3|2|2|17|2|0.7467155211980167|0.3323180970121682|2.160654425130401|-0.8295048811824117|1|0|False|1|1
21523|2-(2,3,5,6-tetrachlorophenoxy)acetic acid|O=C(O)COc1c(Cl)c(Cl)cc(Cl)c1Cl|15|289.929|3.7636|46.53|2|1|0.125|3|1|1|15|0|0.8619188868473701|0.3126585087626706|2.3085141838926724|-0.5823473517657334|1|0|False|1|1
21526|4,6-diphenyl-1,3,5-triazin-2-amine|Nc1nc(-c2ccccc2)nc(-c2ccccc2)n1|19|248.289|2.7878000000000007|64.69|4|1|0.0|2|3|3|19|0|0.7569677894472027|0.6534204597208606|1.7097423501179243|-0.7626750405131473|1|0|False|1|1
21533|5-ethyl-2-(furan-2-yl)-4-propyl-1,3-dioxane|CCCC1OC(c2ccco2)OCC1CC|16|224.29999999999995|3.5199000000000025|31.6|3|0|0.6923076923076923|4|2|1|16|6|0.783796212431691|0.2863760253023486|3.6692572927723335|0.6031805516622877|1|0|False|1|1
21536|(3-phenyl-1,2,4-oxadiazol-5-yl)urea|NC(=O)Nc1nc(-c2ccccc2)no1|15|204.189|1.2272|94.04|4|2|0.0|2|2|2|15|0|0.768577341554172|0.5594182001117607|2.116654049036475|-2.019558993476766|1|0|False|1|1
21538|ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl]-dimethylazanium;diiodide|CC[N+](C)(C)CCOc1ccc(OCC[N+](C)(C)CC)cc1|22|310.482|2.636800000000001|18.46|2|0|0.6666666666666666|10|1|1|22|0|0.6186295064468222|0.1786764409329902|2.707749511032912|-0.1155763797086318|1|0|False|1|1
21539|ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl]-dimethylazanium|CC[N+](C)(C)CCOc1ccc(OCC[N+](C)(C)CC)cc1|22|310.482|2.636800000000001|18.46|2|0|0.6666666666666666|10|1|1|22|0|0.6186295064468222|0.1786764409329902|2.707749511032912|-0.1155763797086318|1|0|False|1|1
21550|8-[2-(diethylamino)ethoxy]-1,3,7-trimethylpurine-2,6-dione|CCN(CC)CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C|22|309.37|-0.3086999999999986|74.29000000000002|8|0|0.6428571428571429|6|2|2|22|0|0.7317261625809118|0.4507883354268361|2.615294674005531|-1.406457086639677|1|0|False|1|1
21551|8-benzyl-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(C)c1=O|21|284.3190000000001|0.5614999999999999|61.82|6|0|0.2666666666666666|2|3|3|21|0|0.6906392854510798|0.527595994588355|2.156871737143044|-1.1165476993365284|1|0|False|1|1
21552|8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O|22|299.33400000000006|0.1436999999999995|87.84|7|1|0.2666666666666666|2|3|3|22|0|0.6819962180164253|0.569438497918305|2.337323357186758|-1.0105379628706277|1|0|True|1|1
21558|N-(6-methoxyquinolin-8-yl)-N'-propan-2-ylpentane-1,5-diamine|COc1cc(NCCCCCNC(C)C)c2ncccc2c1|22|301.434|3.8236000000000026|46.18|4|2|0.5|9|2|2|22|0|0.6911517154906155|0.6025226101694388|2.1666508297142304|-0.8278105607735136|1|0|False|1|1
21562|but-2-enedioic acid;N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine|CN(C)CCN(Cc1ccco1)c1ccccn1|18|245.326|2.2428|32.510000000000005|4|0|0.3571428571428571|6|2|2|18|0|0.7810661255809618|0.494318331186272|2.2759207514357005|-1.6189566919267442|1|0|False|1|1
21563|N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine|CN(C)CCN(Cc1ccco1)c1ccccn1|18|245.326|2.2428|32.510000000000005|4|0|0.3571428571428571|6|2|2|18|0|0.7810661255809618|0.494318331186272|2.2759207514357005|-1.6189566919267442|1|0|False|1|1
21566|1-[2,2-dichloro-1-(4-methylphenyl)ethenyl]-4-methylbenzene|Cc1ccc(C(=C(Cl)Cl)c2ccc(C)cc2)cc1|18|277.194|5.497940000000003|0.0|0|0|0.125|2|2|2|18|0|0.6797082919583245|0.2762414176928841|1.9147080413765296|-0.4135341490782722|0|0|False|1|1
21569|2-(2,2-diphenyl-2-prop-2-enoxyacetyl)oxyethyl-dimethylazanium;chloride|C=CCOC(C(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1|25|340.44300000000004|1.820500000000001|39.97|3|1|0.2857142857142857|9|2|2|25|0|0.5591160961337097|0.5038632742061897|3.203847985905787|-0.021764296458504|1|0|False|1|1
21571|zinc;(4-aminophenyl)sulfonyl-(1,3-thiazol-2-yl)azanide|Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1|16|254.31600000000003|2.1194|87.15|5|1|0.0|3|2|2|16|0|0.8496957958196933|0.66826465342824|3.4469761676560235|-0.9492823066652936|1|0|False|1|1
21572|(3,5-dibenzoyl-1,3,5-triazinan-1-yl)-phenylmethanone|O=C(c1ccccc1)N1CN(C(=O)c2ccccc2)CN(C(=O)c2ccccc2)C1|30|399.45000000000016|3.2997000000000023|60.93000000000001|3|0|0.125|3|4|3|30|0|0.679009514693759|0.5868287059626487|1.8885759074962003|-0.3992756116238999|1|0|False|1|1
21576|N-(4-methoxyphenyl)-3-oxobutanamide|COc1ccc(NC(=O)CC(C)=O)cc1|15|207.229|1.6127999999999998|55.4|3|1|0.2727272727272727|4|1|1|15|0|0.7629861558613206|0.3781631332314159|1.557702724807669|-0.9082573498862532|1|0|False|1|1
21577|2-(4-bromonaphthalen-1-yl)acetic acid|O=C(O)Cc1ccc(Br)c2ccccc12|15|265.106|3.229400000000002|37.3|1|1|0.0833333333333333|2|2|2|15|0|0.9046019932605712|0.313119228944923|1.7999386133094113|-0.4522989438301533|1|0|False|1|1
21582|dibenzyl(methyl)azanium;chloride|C[NH+](Cc1ccccc1)Cc1ccccc1|16|212.316|1.9014999999999995|4.44|0|1|0.2|4|2|2|16|0|0.789294898780051|0.3442096836508584|2.7780280170831926|-0.1035148911916812|1|0|False|1|1
21583|N-benzyl-N-methyl-1-phenylmethanamine|CN(Cc1ccccc1)Cc1ccccc1|16|211.308|3.3186000000000018|3.24|1|0|0.2|4|2|2|16|0|0.7495610751908611|0.3251248777073834|1.3094047764939951|-0.8924445747945563|1|0|False|1|1
21585|2-bromo-3-phenylprop-2-enal|O=CC(Br)=Cc1ccccc1|11|211.058|2.6213000000000006|17.07|1|0|0.0|2|1|1|11|0|0.5423590537409062|0.1461700518346887|2.4197804851806044|-0.1046873337188727|1|0|False|1|1
21588|5,5-dimethyl-3-phenyl-2-undecyl-4H-imidazole|CCCCCCCCCCCC1=NC(C)(C)CN1c1ccccc1|24|328.544|6.604600000000008|15.6|2|0|0.6818181818181818|11|2|1|24|0|0.4174996615081626|0.1705076429047991|2.4310080548261386|-0.1840743564144958|0|0|False|1|1
21590|2-(3,3-diphenylprop-2-enoyloxy)ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)C=C(c1ccccc1)c1ccccc1|24|324.4440000000001|2.5862000000000007|30.74|2|1|0.2857142857142857|8|2|2|24|0|0.5975730028698111|0.4307378156149676|3.0129057136890154|0.0437363439088499|1|0|False|1|1
21601|2-(oxiran-2-ylmethyl)isoindole-1,3-dione|O=C1c2ccccc2C(=O)N1CC1CO1|15|203.19699999999995|0.6814|49.91|3|0|0.2727272727272727|2|3|1|15|2|0.5243182950233096|0.2654184447295734|2.3703328930199774|-0.5013428868270667|1|0|False|1|1
21607|5,7-dibromo-3H-1,3-benzoxazol-2-one|O=c1[nH]c2cc(Br)cc(Br)c2o1|12|292.91400000000004|2.646100000000001|46.0|2|1|0.0|0|2|2|12|0|0.8112830433253078|0.3624938872548491|2.7869905124567875|-0.075748878512|1|0|False|1|1
21611|2-(3-bromopropyl)isoindole-1,3-dione|O=C1c2ccccc2C(=O)N1CCCBr|15|268.1099999999999|2.0676|37.38|2|0|0.2727272727272727|3|2|1|15|0|0.6212792491788568|0.2387226675387558|1.901836415507212|-0.8414371240988865|1|0|False|1|1
21612|1-benzyl-2-nitro-1-nitrosoguanidine|NC(=N[N+](=O)[O-])N(Cc1ccccc1)N=O|16|223.19200000000004|0.6763999999999997|114.19|4|1|0.125|4|1|1|16|0|0.2647353481851751|0.4303148636616304|2.8400484753483326|-0.7389829501660874|1|0|False|1|1
21614|5-chloro-2-(5-chloro-7-methyl-3-oxo-1-benzothiophen-2-ylidene)-7-methyl-1-benzothiophen-3-one|Cc1cc(Cl)cc2c1SC(=C1Sc3c(C)cc(Cl)cc3C1=O)C2=O|24|393.3160000000001|6.098840000000002|34.14|4|0|0.1111111111111111|0|4|2|24|0|0.5068140168646051|0.4433408397128042|3.2220831536403685|-0.3924689703625332|0|0|True|1|1
21617|1-(2-nitrophenyl)butane-1,3-dione|CC(=O)CC(=O)c1ccccc1[N+](=O)[O-]|15|207.185|1.7566|77.28|4|0|0.2|4|1|1|15|0|0.3259177920056307|0.3843450380871548|2.010159657265456|-0.8088416315385868|1|0|False|1|1
21620|ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium;iodide|CC[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1|17|237.323|2.30002|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8191559451786042|0.2783549984644314|2.9661865818405566|0.0448352261733705|1|0|False|1|1
21621|ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium|CC[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1|17|237.323|2.30002|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8191559451786042|0.2783549984644314|2.9661865818405566|0.0448352261733705|1|0|False|1|1
21623|2-N,4-N,6-N-tri(propan-2-yl)-1,3,5-triazine-2,4,6-triamine|CC(C)Nc1nc(NC(C)C)nc(NC(C)C)n1|18|252.366|2.3325000000000005|74.76|6|3|0.75|6|1|1|18|0|0.7212770566201482|0.445280247279897|2.370794860258981|-0.4581347037331167|1|0|False|1|1
21626|4-(dicyanomethyldiazenyl)benzoic acid|N#CC(C#N)N=Nc1ccc(C(=O)O)cc1|16|214.18400000000003|1.8842600000000005|109.6|5|1|0.1|3|1|1|16|0|0.7740159051243709|0.4342267259247283|2.8570949788448345|-0.3616349813944999|1|0|True|1|1
21627|2-(dicyanomethyldiazenyl)benzoic acid|N#CC(C#N)N=Nc1ccccc1C(=O)O|16|214.18400000000003|1.88426|109.6|5|1|0.1|3|1|1|16|0|0.7740159051243709|0.4342267259247283|2.9490774963273534|-0.3778552596552375|1|0|True|1|1
21633|diethyl-[2-(2-methylphenoxy)ethyl]azanium;chloride|CC[NH+](CC)CCOc1ccccc1C|15|208.325|1.29852|13.670000000000002|1|1|0.5384615384615384|6|1|1|15|0|0.743717858088619|0.1911773953166834|3.2755001517709497|-0.5662799172423068|1|0|False|1|1
21634|N,N-diethyl-2-(2-methylphenoxy)ethanamine|CCN(CC)CCOc1ccccc1C|15|207.317|2.7156200000000013|12.47|2|0|0.5384615384615384|6|1|1|15|0|0.710870191377462|0.1921806720704225|1.6798067451775438|-1.4069035660269729|1|0|False|1|1
21638|[2-(4-bromophenyl)-2-oxoethyl]azanium;chloride|[NH3+]CC(=O)c1ccc(Br)cc1|11|215.07|0.8736999999999999|44.71|1|1|0.125|2|1|1|11|0|0.7307355623799061|0.2127621108464983|2.6743234132203053|-0.6666867060927273|1|0|False|1|1
21639|2-amino-1-(4-bromophenyl)ethanone|NCC(=O)c1ccc(Br)cc1|11|214.062|1.5905|43.09|2|1|0.125|2|1|1|11|0|0.7592994808621567|0.2561300519587109|1.7769311055279982|-0.5900441786033181|1|0|False|1|1
21647|3-bromo-4-nitrophenol|O=[N+]([O-])c1ccc(O)cc1Br|11|218.006|2.0629|63.370000000000005|3|1|0.0|1|1|1|11|0|0.5790391897350138|0.3228036484834709|2.2115483469073087|-0.576099499391182|1|0|False|1|1
21649|1,3-diphenyl-2-benzofuran|c1ccc(-c2oc(-c3ccccc3)c3ccccc23)cc1|21|270.331|5.766800000000004|13.14|1|0|0.0|2|4|4|21|0|0.4506032436535649|0.2041032409979943|1.687075786354871|0.0405066626342904|0|0|False|1|1
21650|2-[(4-bromophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc(Br)cc1|14|249.07100000000003|2.9485600000000014|72.3|4|0|0.1111111111111111|2|1|1|14|0|0.7554306841700996|0.3570764129410388|3.05193028983415|-0.6941645849097213|1|0|True|1|1
21652|6-methyl-2-pyridin-4-ylquinoline-4-carboxylic acid|Cc1ccc2nc(-c3ccncc3)cc(C(=O)O)c2c1|20|264.284|3.303420000000001|63.08|3|1|0.0625|2|3|3|20|0|0.7709364975797607|0.5725256543861383|1.909232394581721|-1.0822809984334705|1|0|False|1|1
21656|3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine|CN(C)CCC=C1c2ccccc2C=Cc2ccc(Cl)cc21|22|309.84000000000003|5.207200000000005|3.24|1|0|0.2|3|3|2|22|0|0.6419130572721183|0.3435323616005294|2.4925057747691746|-0.1937526097905954|0|0|False|1|1
21658|N-methyl-3-(5-methylsulfanyl-1H-indol-3-yl)butan-2-amine|CNC(C)C(C)c1c[nH]c2ccc(SC)cc12|17|248.395|3.601200000000002|27.82|2|2|0.4285714285714285|4|2|2|17|4|0.8091158139870589|0.3968676370050387|3.29405967757351|-0.5282179193425061|1|0|False|1|1
21659|1-(5-benzylsulfanyl-1H-indol-3-yl)-N,N-dimethylpropan-2-amine|CC(Cc1c[nH]c2ccc(SCc3ccccc3)cc12)N(C)C|23|324.49300000000005|4.952800000000005|19.03|2|1|0.3|6|3|3|23|2|0.6467751263976579|0.4449543117993845|2.645100885851233|-0.9227896140942824|1|0|False|1|1
21662|diethyl-[2-[2-(4-methoxyphenyl)-2-phenylacetyl]oxypropyl]azanium;chloride|CC[NH+](CC)CC(C)OC(=O)C(c1ccccc1)c1ccc(OC)cc1|26|356.4860000000001|2.6835000000000013|39.97|3|1|0.4090909090909091|9|2|2|26|4|0.7024501669585335|0.5174667849111108|3.6624186661777127|-0.2507181471354076|1|0|False|1|1
21664|2-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-diethylazanium;chloride|CC[NH+](CC)CC(C)OC(=O)C(c1ccc(OC)cc1)c1ccc(OC)cc1|28|386.5120000000001|2.692100000000001|49.2|4|1|0.4347826086956521|10|2|2|28|2|0.6381113048351371|0.5805324686679705|3.4232396096648623|-0.1683134167541999|1|0|False|1|1
21667|4-(2-phenyl-3-piperidin-4-ylpropyl)piperidine;phosphoric acid|c1ccc(C(CC2CCNCC2)CC2CCNCC2)cc1|21|286.463|3.5496000000000016|24.06|2|2|0.6842105263157895|5|3|1|21|0|0.8647688890901213|0.290334864491896|2.4560568072453552|0.2910364327660761|1|0|False|1|1
21668|4-(2-phenyl-3-piperidin-4-ylpropyl)piperidine|c1ccc(C(CC2CCNCC2)CC2CCNCC2)cc1|21|286.463|3.5496000000000016|24.06|2|2|0.6842105263157895|5|3|1|21|0|0.8647688890901213|0.290334864491896|2.4560568072453552|0.2910364327660761|1|0|False|1|1
21669|3-(4-chlorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2-oxazole;chloride|Clc1ccc(-c2cc(C[NH+]3CCCCC3)on2)cc1|19|277.7749999999999|2.5638000000000005|30.47|2|1|0.4|3|3|2|19|0|0.9346709712957046|0.388895857381787|3.4909091083596824|-1.2081728613643263|1|0|False|1|1
21670|3-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2-oxazole|Clc1ccc(-c2cc(CN3CCCCC3)on2)cc1|19|276.7669999999999|3.9809000000000014|29.270000000000003|3|0|0.4|3|3|2|19|0|0.8490624355850398|0.398920717186539|1.925361580887156|-1.9543006773823264|1|0|False|1|1
21673|2-methyl-9-phenyl-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridin-2-ium;chloride|C[NH+]1CCC2=C(C1)C(c1ccccc1)c1ccccc12|20|262.37600000000003|2.5041|4.44|0|1|0.2631578947368421|1|4|2|20|4|0.8052253091822604|0.299336567004775|3.964642747819445|0.217875730562455|1|0|False|1|1
21678|[7-(dimethylazaniumyl)-4-hydroxy-4-[2-(2-phenylethyl)phenyl]heptyl]-dimethylazanium;dichloride|C[NH+](C)CCCC(O)(CCC[NH+](C)C)c1ccccc1CCc1ccccc1|28|384.6080000000001|1.5088000000000037|29.110000000000003|1|3|0.52|12|2|2|28|0|0.5087569990089832|0.2589565104724|3.838694010095963|0.0957425720576893|1|0|False|1|1
21679|1,7-bis(dimethylamino)-4-[2-(2-phenylethyl)phenyl]heptan-4-ol|CN(C)CCCC(O)(CCCN(C)C)c1ccccc1CCc1ccccc1|28|382.5920000000001|4.343000000000004|26.71|3|1|0.52|12|2|2|28|0|0.5913590896215736|0.4163022651191911|2.4412875836110555|-0.1586268152114178|1|0|False|1|1
21680|3,5-diamino-2,4,6-triiodobenzoic acid|Nc1c(I)c(N)c(I)c(C(=O)O)c1I|14|529.8410000000001|2.363|89.34|3|3|0.0|1|1|1|14|0|0.3849547376673106|0.3681006223865978|3.147076190087742|0.1423121913027999|0|0|False|1|1
21683|trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium;iodide|Cc1cc(OCC[N+](C)(C)C)n(-c2ccccc2)n1|19|260.36100000000005|2.26572|27.05|3|0|0.4|5|2|2|19|0|0.771123078620079|0.4107480326655209|2.4220808738583344|-0.9155515327526264|1|0|False|1|1
21684|trimethyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]azanium|Cc1cc(OCC[N+](C)(C)C)n(-c2ccccc2)n1|19|260.36100000000005|2.26572|27.05|3|0|0.4|5|2|2|19|0|0.771123078620079|0.4107480326655209|2.4220808738583344|-0.9155515327526264|1|0|False|1|1
21685|2,6-di(butan-2-yl)phenol|CCC(C)c1cccc(C(C)CC)c1O|15|206.32899999999995|4.4192000000000045|20.23|1|1|0.5714285714285714|4|1|1|15|4|0.7728246138034116|0.2068143220689969|2.8852867791849874|0.1471401244424799|1|0|False|1|1
21687|2-ethylsulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCSc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|375.923|4.637000000000001|38.67|4|0|0.5714285714285714|2|1|1|17|0|0.5573277108895366|0.358661090441955|3.329898749672725|-1.0038465671299237|1|0|False|1|1
21688|2-phenylsulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(Sc2ccccc2)nc(C(Cl)(Cl)Cl)n1|21|423.967|5.6762000000000015|38.67|4|0|0.1818181818181818|2|2|2|21|0|0.5825591416728878|0.5230424293060015|2.956717304642696|-0.7892052132401475|0|0|False|1|1
21690|2,4-bis(dichloromethyl)-6-methylsulfanyl-1,3,5-triazine|CSc1nc(C(Cl)Cl)nc(C(Cl)Cl)n1|14|293.00600000000003|3.5459000000000005|38.67|4|0|0.5|3|1|1|14|0|0.6308030493990442|0.3566196899090532|3.673006573218125|-0.9408783077977642|1|0|False|1|1
21691|2-benzylsulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(SCc2ccccc2)nc(C(Cl)(Cl)Cl)n1|22|437.994|5.817300000000002|38.67|4|0|0.25|3|2|2|22|0|0.4477926885675813|0.5686022256054827|2.814002587955988|-0.9891291053301408|0|0|False|1|1
21693|N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline|Fc1ccc(C(CCCN2CCN(CCNc3ccccc3)CC2)c2ccc(F)cc2)cc1|33|449.5890000000001|5.606600000000006|18.51|3|1|0.3571428571428571|10|4|3|33|0|0.4342575792274068|0.4545301250299201|2.161025660782736|-0.9946997036914578|0|0|False|1|1
21695|diethyl-[2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl]azanium;2,4,6-trinitrophenolate|CC[NH+](CC)CC[n+]1c(Sc2ccc(CC(C)C)cc2)[nH]c2ccccc21|27|383.6050000000001|3.729800000000002|24.11|1|2|0.4347826086956521|9|3|3|27|0|0.5407025607145204|0.3576589658807594|3.5855657220777823|-0.3384028831241925|1|0|False|1|1
21696|N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine|CCN(CC)CC[n+]1c(Sc2ccc(CC(C)C)cc2)[nH]c2ccccc21|27|382.5970000000001|5.146900000000005|22.91|2|1|0.4347826086956521|9|3|3|27|0|0.5174574245549954|0.4187246936822158|2.8020280597401204|-0.6895043661875259|0|0|False|1|1
21698|2-[2-(4-butan-2-ylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]-N,N-diethylethanamine|CCC(C)c1ccc(Sc2[nH]c3ccccc3[n+]2CCN(CC)CC)cc1|27|382.5970000000002|5.461900000000005|22.91|2|1|0.4347826086956521|9|3|3|27|2|0.4965067490724817|0.4184965341077517|3.27557928250763|-0.8217938892385777|0|0|False|1|1
21703|1-chloro-4-ethenylsulfonylbenzene|C=CS(=O)(=O)c1ccc(Cl)cc1|12|202.662|2.2572|34.14|2|0|0.0|2|1|1|12|0|0.7374376943780518|0.2023098903097183|2.0539819460232227|-0.8987153196822167|1|0|False|1|1
21704|(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O|19|267.245|-1.9800000000000009|139.54000000000002|9|4|0.5|2|3|2|19|8|0.4905198676792232|0.2361727034570229|3.531309588134912|1.3138998457117157|1|0|False|1|1
21707|3-(1H-indol-3-yl)-1,4-benzoxazin-2-one|O=c1oc2ccccc2nc1-c1c[nH]c2ccccc12|20|262.268|3.3363000000000014|58.89|3|1|0.0|1|4|4|20|0|0.572028536544728|0.4660576031936697|2.1127160561476312|-0.32284983335127|1|0|False|1|1
21710|3-[(4-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethylpropan-1-amine|CN(C)CCCOc1c2c(nc3c(Cl)cccc13)CCCCC2|23|332.8750000000002|4.487600000000004|25.36|3|0|0.5263157894736842|5|3|2|23|0|0.5956543582714662|0.4426537392620798|2.383599912833974|-0.8378705950510347|1|0|False|1|1
21714|2-(benzylamino)butanedioic acid|O=C(O)CC(NCc1ccccc1)C(=O)O|16|223.228|0.7041|86.63000000000001|3|3|0.2727272727272727|6|1|1|16|2|0.6606083918962361|0.3699727377449242|2.087054343470488|-0.2362396707176438|1|0|False|1|1
21717|2-phenylheptanoic acid|CCCCCC(C(=O)O)c1ccccc1|15|206.28500000000005|3.435100000000002|37.3|1|1|0.4615384615384615|6|1|1|15|2|0.7238266782249672|0.245754515418735|2.114093332580417|0.25394383775204|1|0|False|1|1
21718|N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid|CCN(CCCc1ccccc1)CCCc1ccccc1|21|281.443|4.5739000000000045|3.24|1|0|0.4|9|2|2|21|0|0.6503589923023259|0.3116255738635545|1.6659808412758412|-0.6268091772147761|1|0|False|1|1
21722|3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCn1c2c(c3ccccc31)CCCCCC2|21|284.44700000000006|4.252000000000004|8.17|2|0|0.5789473684210527|4|3|2|21|0|0.8144974975591827|0.2545123226909243|2.1175730025254857|-0.9384717134926092|1|0|True|1|1
21723|2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-(2-ethoxyethyl)amino]methyl]phenyl]methyl]-N-(2-ethoxyethyl)acetamide|CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl|30|502.2660000000001|4.024200000000003|59.080000000000005|4|0|0.6|14|1|1|30|0|0.2850573112472698|0.3642582205431382|2.740486790711925|-0.7044971744931932|0|0|False|1|1
21724|2-[2,2-bis(4-methoxyphenyl)acetyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)C(c1ccc(OC)cc1)c1ccc(OC)cc1|27|372.4850000000001|2.3036000000000003|49.2|4|1|0.4090909090909091|10|2|2|27|0|0.6504570699857082|0.5715435547738578|2.9512425610283053|-0.2549730429450222|1|0|False|1|1
21726|1-(5-benzylsulfanyl-1H-indol-3-yl)-N-methylpropan-2-amine|CNC(C)Cc1c[nH]c2ccc(SCc3ccccc3)cc12|22|310.466|4.610600000000003|27.82|2|2|0.2631578947368421|6|3|3|22|2|0.6506876776039975|0.4831289100625106|2.597826908875346|-0.8274724142431181|1|0|False|1|1
21727|1-(5-dimethylsulfonio-1H-indol-3-yl)propan-2-yl-trimethylazanium;diiodide|CC(Cc1c[nH]c2ccc([S+](C)C)cc12)[N+](C)(C)C|19|278.46500000000003|3.041900000000002|15.79|0|1|0.5|4|2|2|19|2|0.653436373312015|0.2678966189952104|3.899734819873741|0.2970868782945474|1|0|False|1|1
21728|1-(5-dimethylsulfonio-1H-indol-3-yl)propan-2-yl-trimethylazanium|CC(Cc1c[nH]c2ccc([S+](C)C)cc12)[N+](C)(C)C|19|278.46500000000003|3.041900000000002|15.79|0|1|0.5|4|2|2|19|2|0.653436373312015|0.2678966189952104|3.899734819873741|0.2970868782945474|1|0|False|1|1
21729|N-methyl-2-(5-methylsulfanyl-1H-indol-3-yl)propan-1-amine|CNCC(C)c1c[nH]c2ccc(SC)cc12|16|234.368|3.2127000000000017|27.82|2|2|0.3846153846153846|4|2|2|16|2|0.7950257393964206|0.3901938459384386|3.0112915462676915|-0.3933228304967873|1|0|False|1|1
21730|N,N-dimethyl-3-(5-methylsulfanyl-1H-indol-3-yl)butan-2-amine|CSc1ccc2[nH]cc(C(C)C(C)N(C)C)c2c1|18|262.422|3.943400000000003|19.03|2|1|0.4666666666666667|4|2|2|18|4|0.8415415345635098|0.3661854099066701|3.3645958760119177|-0.6174802019110278|1|0|False|1|1
21731|N-methyl-2-(5-methylsulfanyl-1H-indol-3-yl)ethanamine|CNCCc1c[nH]c2ccc(SC)cc12|15|220.341|2.651700000000001|27.82|2|2|0.3333333333333333|4|2|2|15|0|0.7752786176050066|0.382776767511834|2.293250471218945|-0.5393341556765667|1|0|False|1|1
21738|2-(quinoxaline-2-carbonylamino)acetic acid|O=C(O)CNC(=O)c1cnc2ccccc2n1|17|231.211|0.4441999999999993|92.18|4|2|0.0909090909090909|3|2|2|17|0|0.7993508333850267|0.6120771630198221|1.8981002356867105|-1.2066776053727644|1|0|False|1|1
21739|(2S)-3-methyl-2-(quinoxaline-2-carbonylamino)pentanoic acid|CCC(C)C(NC(=O)c1cnc2ccccc2n1)C(=O)O|21|287.319|1.8589|92.18|4|2|0.3333333333333333|5|2|2|21|4|0.8752933390352976|0.7235738676620208|2.7285563391686782|-0.9559366232526808|1|0|False|1|1
21740|potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate|O=C([O-])C1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2NC1=O|24|324.27200000000005|0.5027999999999992|124.73|6|1|0.0625|3|3|2|24|2|0.4998892735112922|0.6040230511248945|3.182462625770457|-0.5987168471928833|1|0|False|1|1
21741|7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid|O=C(O)C1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2NC1=O|24|325.28000000000003|1.8375|121.9|5|2|0.0625|3|3|2|24|2|0.506299792739736|0.6784399082095938|2.892228641843936|-0.5070157459472584|1|0|False|1|1
21742|3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione|CC1=Cc2c(C(C)C)ccc(C)c2C(=O)C1=O|17|228.291|3.2871200000000025|34.14|2|0|0.3333333333333333|1|2|1|17|0|0.6910847159764277|0.1953644054519055|2.7104788895328635|1.3572313801901708|1|0|True|1|1
21743|(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate|NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)cc1|31|458.5210000000002|-1.218899999999995|136.51|7|2|0.25|7|4|2|31|4|0.394323983282776|0.6074792956506176|3.966725175654556|-0.8106256468303421|1|0|False|1|1
21744|(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)cc1|31|459.52900000000017|0.1158000000000014|133.68|6|3|0.25|7|4|2|31|4|0.397722101541542|0.6410563932696739|3.657965493956944|-0.6854860033267938|1|0|False|1|1
21748|1-(2-hydroxy-1,3,2-benzodioxaborol-5-yl)-2-(methylamino)ethanol|CNCC(O)c1ccc2c(c1)OB(O)O2|15|209.01|-0.3121999999999999|70.95|5|3|0.3333333333333333|3|2|1|15|2|0.5952149439103794|0.3949469980438145|3.651177947965034|0.4097776215430467|1|0|False|1|1
21749|6-bromo-5-chloro-3H-1,3-benzoxazol-2-one|O=c1[nH]c2cc(Cl)c(Br)cc2o1|12|248.463|2.537|46.0|2|1|0.0|0|2|2|12|0|0.7785627778220469|0.3452287964921113|2.622514987981264|-0.9580667676510164|1|0|False|1|1
21750|1-ethyl-1-[(5-nitrofuran-2-yl)methylideneamino]urea|CCN(N=Cc1ccc([N+](=O)[O-])o1)C(N)=O|16|226.19199999999992|0.9223|114.97|5|1|0.25|4|1|1|16|0|0.4664585821273837|0.4491341203738008|3.02696994225352|-1.2778284367082688|1|0|False|1|1
21751|1-(2,3-dihydroxypropyl)-3,5-diiodopyridin-4-one|O=c1c(I)cn(CC(O)CO)cc1I|14|420.972|0.4107000000000001|62.46000000000001|4|2|0.375|3|1|1|14|2|0.6961787661899874|0.5153910305680485|3.6974996649275047|0.1268249474817857|1|0|False|1|1
21756|3-(pyridin-2-ylmethyl)-1H-indole|c1ccc(Cc2c[nH]c3ccccc23)nc1|16|208.264|3.1537000000000006|28.68|1|1|0.0714285714285714|2|3|3|16|0|0.688174012457725|0.304097563535613|1.861061936886793|-0.8495054847948894|1|0|False|1|1
21758|4-amino-5-bromo-1-(oxan-2-yl)pyrimidin-2-one|Nc1nc(=O)n(C2CCCCO2)cc1Br|15|274.11799999999994|1.2870999999999997|70.14|5|1|0.5555555555555556|1|2|1|15|2|0.837221471760646|0.4115646343235365|3.16639113477822|0.0288680910640799|1|0|False|1|1
21759|2,2,2-trichloro-N-(1-phenylpropan-2-yl)ethanimine|CC(Cc1ccccc1)N=CC(Cl)(Cl)Cl|15|264.583|4.058600000000003|12.36|1|0|0.3636363636363636|3|1|1|15|2|0.5766168853740955|0.1569183221609757|3.242368647509392|-0.1237932029835533|1|0|False|1|1
21760|N,N-dimethyl-3-phenyl-2,3-dihydro-1H-inden-1-amine|CN(C)C1CC(c2ccccc2)c2ccccc21|18|237.346|3.824900000000003|3.24|1|0|0.2941176470588235|2|3|2|18|4|0.7670877274563342|0.2940024470358687|2.777327399982454|0.1260810455932833|1|0|False|1|1
21761|4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;dihydrochloride|CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC|20|299.8020000000001|2.0024|67.59|4|2|0.5|7|1|1|20|0|0.7558132464087878|0.5267744883115432|2.114523487699131|-1.5353611375485552|1|0|False|1|1
21769|1-benzyl-3-(2-pyridin-4-ylethyl)-1H-indol-1-ium;chloride|C1=C(CCc2ccncc2)c2ccccc2[NH+]1Cc1ccccc1|24|313.42400000000004|3.7855000000000025|17.330000000000002|1|1|0.1363636363636363|5|4|3|24|2|0.7584243111293268|0.3562902777501255|3.5691166441401467|0.0238792736010291|1|0|False|1|1
21770|1-benzyl-3-(2-pyridin-4-ylethyl)indole|c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1|24|312.41600000000005|4.869800000000004|17.82|2|0|0.1363636363636363|5|4|4|24|0|0.5138873274639216|0.3194163673155114|1.9022078039900183|-0.8952078708743124|1|0|False|1|1
21771|dimethyl-[2-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]azanium;chloride|CC(CC1c2ccccc2CCc2ccccc21)C[NH+](C)C|22|294.462|3.087800000000001|4.44|0|1|0.4285714285714285|4|3|2|22|2|0.883683657083072|0.3809196036743183|3.5082374171171047|0.2197717578553908|1|0|False|1|1
21772|N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine|CC(CC1c2ccccc2CCc2ccccc21)CN(C)C|22|293.454|4.504900000000004|3.24|1|0|0.4285714285714285|4|3|2|22|2|0.8017174698650844|0.3561269528781869|2.7512220325017207|-0.1320094531259727|1|0|False|1|1
21776|N-(3-chloropropyl)-1-phenylpropan-2-amine;hydrochloride|CC(Cc1ccccc1)NCCCCl|14|211.736|2.836100000000001|12.03|1|1|0.5|6|1|1|14|2|0.56384949631093|0.1905862782303268|2.2774605796884195|-0.525048558757143|1|0|False|1|1
21777|N-(3-chloropropyl)-1-phenylpropan-2-amine|CC(Cc1ccccc1)NCCCCl|14|211.736|2.836100000000001|12.03|1|1|0.5|6|1|1|14|2|0.56384949631093|0.1905862782303268|2.2774605796884195|-0.525048558757143|1|0|False|1|1
21779|5-phenylpyrimido[4,5-d]pyrimidine-2,4,7-triamine|Nc1nc(N)c2c(-c3ccccc3)nc(N)nc2n1|19|253.269|0.8334000000000001|129.62|7|3|0.0|1|3|3|19|0|0.5851791059173755|0.430530753803332|2.340192533268107|-0.5990941782228633|0|0|False|1|1
21780|N-(2,5-dimethylpyrrol-1-yl)pyridine-4-carboxamide|Cc1ccc(C)n1NC(=O)c1ccncc1|16|215.25600000000003|1.88384|46.92|3|1|0.1666666666666666|2|2|2|16|0|0.8310473903498378|0.4565271501023714|2.273025398425254|-1.5714621738246128|1|0|False|1|1
21783|3-(3,4,5-trimethoxyphenyl)prop-2-enamide|COc1cc(C=CC(N)=O)cc(OC)c1OC|17|237.255|1.2109|70.78|4|1|0.25|5|1|1|17|0|0.7812759375156861|0.4780750318975341|2.0102341403689845|0.3287657202404707|1|0|False|1|1
21784|1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydrate;hydrochloride|CC(C)NCC(O)c1ccccc1Cl|14|213.708|2.3714000000000004|32.26|2|2|0.4545454545454545|4|1|1|14|2|0.8051643622436494|0.2778895395539627|2.354696612077083|-0.7112007942308717|1|0|False|1|1
21792|4-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]morpholine|C(CCN1CCOCC1)=C1c2ccccc2CCc2ccccc21|24|319.44800000000004|3.939200000000003|12.47|2|0|0.3636363636363636|3|4|2|24|0|0.8494966176021125|0.2825837113452471|2.229002034759249|-0.4346097231607959|1|0|True|1|1
21793|1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-methylthioxanthen-9-one|CCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(C)O|27|384.5450000000002|4.227820000000004|52.57000000000001|5|2|0.4090909090909091|7|3|3|27|0|0.5987852946678454|0.8930209666825789|2.63813273106879|-1.080207932274504|1|0|False|1|1
21796|2,3-dihydroxybutanedioic acid;7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-5H-[1,3]dioxolo[4,5-f]indole|COc1ccccc1N1CCN(CCc2c[nH]c3cc4c(cc23)OCO4)CC1|28|379.4600000000002|3.2699000000000016|49.96000000000001|5|1|0.3636363636363636|5|5|3|28|0|0.7373902108245823|0.8589289388262065|2.263066488128836|-0.7874628368530143|1|0|False|1|1
21799|4-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine|COc1cccc2c(N)c3c(nc12)CCCCC3|18|242.32199999999992|3.094500000000002|48.14|3|1|0.4|1|3|2|18|0|0.7816190018713013|0.4464419274423069|2.172505958536293|-0.5337702468377334|1|0|False|1|1
21802|3-[(1-methylpiperidin-3-yl)methyl]-1H-indole|CN1CCCC(Cc2c[nH]c3ccccc23)C1|17|228.339|3.052200000000001|19.03|1|1|0.4666666666666667|2|3|2|17|2|0.8367196623189354|0.2576418215872995|2.4805985758368383|-0.339570706612696|1|0|False|1|1
21808|4,6-bis(4-methylphenyl)-1,3,5-triazin-2-amine|Cc1ccc(-c2nc(N)nc(-c3ccc(C)cc3)n2)cc1|21|276.343|3.404640000000001|64.69|4|1|0.1176470588235294|2|3|3|21|0|0.7787020355031488|0.6765165058291133|1.8349266973552467|-0.7952306718683617|1|0|False|1|1
21809|2,4-dichloro-6-(2,3,4,5,6-pentachlorophenoxy)-1,3,5-triazine|Clc1nc(Cl)nc(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1|20|414.2900000000001|6.237699999999999|47.900000000000006|4|0|0.0|2|2|2|20|0|0.4313610502055221|0.5479821037639978|2.799372832513555|-0.3056328648027101|0|0|False|1|1
21812|3-[(3-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethylpropan-1-amine|CN(C)CCCOc1c2c(nc3cc(Cl)ccc13)CCCCC2|23|332.8750000000002|4.487600000000004|25.36|3|0|0.5263157894736842|5|3|2|23|0|0.5956543582714662|0.4426537392620798|2.323270542204602|-0.8168820730486|1|0|False|1|1
21815|3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethylpropan-1-amine|CN(C)CCCOc1c2c(nc3ccc(Cl)cc13)CCCCC2|23|332.8750000000002|4.487600000000004|25.36|3|0|0.5263157894736842|5|3|2|23|0|0.5956543582714662|0.4426537392620798|2.3095733394074003|-0.8337986080663393|1|0|False|1|1
21817|2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine|Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1|21|278.319|2.9410000000000007|88.75|6|3|0.0|4|3|3|21|0|0.6796451709225891|0.686906529598755|1.827259501325469|-0.9424624214031808|1|0|False|1|1
21818|2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4,6-triamine|CCN(CC)c1nc(N)nc(N(CC)CC)n1|17|238.339|1.1461999999999997|71.17000000000002|6|1|0.7272727272727273|6|1|1|17|0|0.8012065582653394|0.4673572256339549|2.5513448427101224|-0.9416814740094352|1|0|False|1|1
21820|2-N-phenyl-1,3,5-triazine-2,4,6-triamine|Nc1nc(N)nc(Nc2ccccc2)n1|15|202.22100000000003|0.7795999999999996|102.74|6|3|0.0|2|2|2|15|0|0.6645351096714754|0.4775671107985415|1.9102111152260992|-1.3508750086703865|1|0|False|1|1
21821|7-chloro-N-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide|CNC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O|23|327.7710000000001|2.2440999999999995|70.56|3|2|0.1176470588235294|2|3|2|23|2|0.8304582214437433|0.5656944359338396|2.874366630875441|-0.5220301106161827|1|0|False|1|1
21822|5-chloro-N-(2,5-dichlorophenyl)-2-hydroxy-3-phenylbenzamide|O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)cc(-c2ccccc2)c1O|25|392.6690000000001|6.271700000000004|49.33|2|2|0.0|3|3|3|25|0|0.5514804991842253|0.548800628321567|1.9128470603524648|-1.2241653925447602|0|0|False|1|1
21825|1,3-bis[3,5-bis(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea|O=C(Nc1cc(C2=NCCN2)cc(C2=NCCN2)c1)Nc1cc(C2=NCCN2)cc(C2=NCCN2)c1|36|484.56800000000027|0.729800000000001|138.69|9|6|0.32|6|6|2|36|0|0.3589726552816249|0.2218692438740665|3.320528454400341|-0.5972031406706668|0|0|False|1|1
21831|2-(2-phenylethenyl)-1,3-dithiolane|C(=CC1SCCS1)c1ccccc1|13|208.35100000000003|3.5059000000000022|0.0|2|0|0.2727272727272727|2|2|1|13|0|0.7292536854790519|0.241821226369044|2.8978279156893|0.1527665171471769|1|0|False|1|1
21833|[5-chloro-2-(methylamino)phenyl]-(2-chlorophenyl)methanone|CNc1ccc(Cl)cc1C(=O)c1ccccc1Cl|18|280.154|4.266100000000002|29.1|2|1|0.0714285714285714|3|2|2|18|0|0.8507008883559491|0.3890647630388256|1.7844821952226848|-1.2949497871574778|1|0|True|1|1
21835|pentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-one|O=C1c2cc3ccccc3cc2-c2cccc3cccc1c23|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3806096039025778|0.1952051147691215|1.9185766116246263|0.1261434496733408|0|0|False|1|1
21840|3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine|NCCC=C1c2ccccc2COc2ccccc21|19|251.329|3.3595000000000024|35.25|2|1|0.1764705882352941|2|3|2|19|0|0.887892159861975|0.3651199797027448|2.301472569898144|0.2471677189976526|1|0|False|1|1
21846|3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione;hydrochloride|O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1|27|362.47300000000007|3.273200000000001|49.41|3|1|0.391304347826087|4|4|2|27|2|0.8494932845247998|0.6226117007429619|2.712612284948227|-0.3205150143435369|1|0|False|1|1
21847|3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione|O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1|27|362.47300000000007|3.273200000000001|49.41|3|1|0.391304347826087|4|4|2|27|2|0.8494932845247998|0.6226117007429619|2.712612284948227|-0.3205150143435369|1|0|False|1|1
21849|(5-acetyloxy-4,4-diphenylheptan-2-yl)-methylazanium;chloride|CCC(OC(C)=O)C(CC(C)[NH2+]C)(c1ccccc1)c1ccccc1|25|340.487|3.286200000000002|42.91|2|1|0.4090909090909091|8|2|2|25|4|0.7494962597441169|0.4788056355021874|3.737714511942329|0.3116557351999081|1|0|False|1|1
21853|2-(2-hydroxyethylamino)ethanol;2,2,3-trimethyl-3-[1-(4-methylphenyl)ethoxycarbonyl]cyclopentane-1-carboxylic acid|Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1|23|318.413|4.126320000000002|63.60000000000001|3|1|0.5789473684210527|4|2|1|23|6|0.8479699213272599|0.4468053899557118|3.426697995518732|0.4223301842893782|1|0|False|1|1
21854|2,2,3-trimethyl-3-[1-(4-methylphenyl)ethoxycarbonyl]cyclopentane-1-carboxylic acid|Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1|23|318.413|4.126320000000002|63.60000000000001|3|1|0.5789473684210527|4|2|1|23|6|0.8479699213272599|0.4468053899557118|3.426697995518732|0.4223301842893782|1|0|False|1|1
21855|N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine|CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1|22|292.426|4.146700000000004|16.130000000000003|2|0|0.35|5|3|2|22|2|0.8228463092477183|0.3140589300529997|3.0479846698643573|-0.3038350611074727|1|0|False|1|1
21856|N-(4,6-diacetamido-1,3,5-triazin-2-yl)acetamide|CC(=O)Nc1nc(NC(C)=O)nc(NC(C)=O)n1|18|252.234|-0.2532000000000003|125.97|6|3|0.3333333333333333|3|1|1|18|0|0.680328012676003|0.3558908816204589|2.210919478229803|-0.6417668179010332|1|0|False|1|1
21858|N-(4,6-dibenzamido-1,3,5-triazin-2-yl)benzamide|O=C(Nc1nc(NC(=O)c2ccccc2)nc(NC(=O)c2ccccc2)n1)c1ccccc1|33|438.4470000000002|3.6285000000000016|125.97|6|3|0.0|6|4|4|33|0|0.4220464708113725|0.6696188638015819|1.7156233744001597|-0.5755122794370303|1|0|False|1|1
21861|N-phenyl-4-propan-2-ylaniline|CC(C)c1ccc(Nc2ccccc2)cc1|16|211.308|4.553600000000003|12.03|1|1|0.2|3|2|2|16|0|0.7847229457342199|0.2487861529201555|1.3908618532747532|-0.8121947890300999|1|0|False|1|1
21875|2-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-2-azabicyclo[2.2.2]octane|Clc1ccc(C(OCCN2CC3CCC2CC3)c2ccccc2)cc1|25|355.90899999999993|5.320400000000005|12.47|2|0|0.4545454545454545|6|5|2|25|2|0.6948377724911796|0.3190478609638187|3.413027811551916|-0.6824418679930718|0|0|False|1|1
21877|1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline;phosphoric acid|CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC|27|367.4450000000001|4.558520000000004|49.81|5|0|0.3181818181818182|7|3|3|27|0|0.6126976397446441|0.7198731931795149|2.189283249287413|-0.1670201561700703|1|0|False|1|1
21878|1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline|CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC|27|367.4450000000001|4.558520000000004|49.81|5|0|0.3181818181818182|7|3|3|27|0|0.6126976397446441|0.7198731931795149|2.189283249287413|-0.1670201561700703|1|0|False|1|1
21887|2,8-dinitro-6,12-diphenylbenzo[c][1,5]benzodiazocine|O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=Nc1ccc([N+](=O)[O-])cc1C(c1ccccc1)=N2|34|448.43800000000016|6.154600000000005|111.0|6|0|0.0|4|5|4|34|0|0.2422205629957582|0.615698461767132|2.490106627465752|-0.491481965673294|0|1|False|1|1
21888|2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile|COc1cc(C=C(C#N)C#N)cc(OC)c1OC|18|244.25|2.1429600000000004|75.27|5|0|0.2307692307692307|4|1|1|18|0|0.7582923926345889|0.4165302564919123|2.337037717985634|-0.3344103794131445|1|0|True|1|1
21890|4-(4-methoxyphenyl)-5-methyl-1,3-dioxane|COc1ccc(C2OCOCC2C)cc1|15|208.257|2.3767000000000005|27.69|3|0|0.5|2|2|1|15|4|0.7464399892703666|0.2375775256420734|3.062420866841517|0.789471327754807|1|0|False|1|1
21891|bis(2,4,6-trimethylphenyl)diazene|Cc1cc(C)c(N=Nc2c(C)cc(C)cc2C)c(C)c1|20|266.388|5.952520000000005|24.72|2|0|0.3333333333333333|2|2|2|20|0|0.5997048485156798|0.2863146305828154|2.249848719591487|-0.306749972323525|0|0|True|1|1
21896|(2-benzyl-2-methyl-1,3-dioxolan-4-yl)methanol|CC1(Cc2ccccc2)OCC(CO)O1|15|208.25699999999995|1.353|38.69|3|1|0.5|3|2|1|15|4|0.8146113058642865|0.326605365456557|3.152672029632215|0.7625993616763401|1|0|False|1|1
21908|5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione|CCC1(c2ccccc2)C(=O)NC(=O)N1C|16|218.256|1.4735|49.41|2|1|0.3333333333333333|2|2|1|16|2|0.764131318230403|0.2660413220036102|3.0164711266872697|-0.0527793413824562|1|0|False|1|1
21909|2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol;hydrochloride|COc1ccc(OC)c(C(O)C(C)NC(C)(C)C)c1|19|267.369|2.5138000000000007|50.72|4|2|0.6|5|1|1|19|4|0.8604275971057128|0.4824722896001857|2.9673977577517423|-0.1452849428162893|1|0|False|1|1
21915|2-[(2-tert-butylphenyl)-phenylmethoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C|23|312.4770000000001|3.234600000000002|13.670000000000002|1|1|0.4285714285714285|6|2|2|23|2|0.864398284314504|0.309517750426555|3.439309911200885|-0.2421931559810434|1|0|False|1|1
21916|2-[(2-tert-butylphenyl)-phenylmethoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C|23|311.4690000000001|4.651700000000004|12.47|2|0|0.4285714285714285|6|2|2|23|2|0.7695984939686358|0.3056568679756323|2.6013276996624235|-0.5926662288364347|1|0|False|1|1
21918|3-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-1H-indole|c1ccc2c(CC3CC4CCN3CC4)c[nH]c2c1|18|240.35|3.194700000000001|19.03|1|1|0.5|2|5|2|18|2|0.8538077156387887|0.2611839856801788|3.5713299778051653|0.0531816924460983|1|0|False|1|1
21924|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide|Cc1c(NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C|23|307.353|2.736720000000001|56.03|4|1|0.1111111111111111|3|3|3|23|0|0.8086557015703533|0.7327894615831325|1.811715867648388|-1.5086746535899918|1|0|False|1|1
21926|[2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(O)c1ccc([N+](=O)[O-])cc1|16|225.268|0.6000000000000003|79.98|3|2|0.4545454545454545|5|1|1|16|2|0.5685269199199879|0.4071073103739623|3.5805452850870108|-0.6595498696511437|1|0|False|1|1
21929|4-[(2-chlorophenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one|Cc1[nH]oc(=O)c1N=Nc1ccccc1Cl|16|237.646|3.345120000000001|70.72|4|1|0.1|2|2|2|16|0|0.8139238337916483|0.5951740531782654|3.00792078304064|-0.8363053252559001|1|0|True|1|1
21930|4-[(3-chlorophenyl)diazenyl]-3-methyl-2H-1,2-oxazol-5-one|Cc1[nH]oc(=O)c1N=Nc1cccc(Cl)c1|16|237.646|3.345120000000001|70.72|4|1|0.1|2|2|2|16|0|0.8139238337916483|0.5951740531782654|3.012625398425256|-0.9276626422777124|1|0|True|1|1
21932|2-(4-ethoxy-3-fluorobenzoyl)oxyethyl-diethylazanium;chloride|CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1F|20|284.35099999999994|1.3058999999999998|39.97|3|1|0.5333333333333333|8|1|1|20|0|0.7316633898137264|0.3750141863321784|3.139121669517311|-1.0530866130369398|1|0|False|1|1
21934|3-(4-ethoxy-3-fluorobenzoyl)oxypropyl-diethylazanium;chloride|CCOc1ccc(C(=O)OCCC[NH+](CC)CC)cc1F|21|298.378|1.6959999999999995|39.97|3|1|0.5625|9|1|1|21|0|0.5570252739855495|0.3409961117692545|3.1149539652597547|-0.9821610028851808|1|0|False|1|1
21938|5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine|Nc1nnc(-c2cccc(C(F)(F)F)c2)o1|16|229.161|2.3376|64.94|4|1|0.1111111111111111|1|2|2|16|0|0.8145134928709722|0.5400662495144649|2.223498125697981|-1.731520417544362|1|0|False|1|1
21941|but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2|29|411.5710000000001|3.491900000000002|47.02000000000001|6|1|0.4347826086956521|7|4|2|29|0|0.7040504664729514|0.7415417783929642|2.342583053389358|-1.0305186394792072|1|0|False|1|1
21943|N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine|Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1|34|454.66200000000015|8.044640000000006|49.84|4|2|0.4|13|4|4|34|0|0.2006617674969593|0.5615683782246156|2.256019255409237|-0.568017583375697|0|1|False|1|1
21947|6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid;N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine|COc1ccc2nccc(NCCN(C)C)c2c1|18|245.326|2.2169|37.39|4|1|0.3571428571428571|5|2|2|18|0|0.8761262039086908|0.6051817752757452|1.989570177123136|-1.2977199192724835|1|0|False|1|1
21949|N-(6-methoxyquinolin-4-yl)-N',N'-dimethylethane-1,2-diamine|COc1ccc2nccc(NCCN(C)C)c2c1|18|245.326|2.2169|37.39|4|1|0.3571428571428571|5|2|2|18|0|0.8761262039086908|0.6051817752757452|1.989570177123136|-1.2977199192724835|1|0|False|1|1
21955|butyl-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]azanium;sulfate|CCCC[NH2+]CC(O)c1ccc(O)cc1|15|210.297|0.7890999999999997|57.07000000000001|2|3|0.5|6|1|1|15|2|0.6079588512726637|0.2902163613630081|3.741586739173824|0.3777952527993399|1|0|False|1|1
21959|2-chloro-4-phenylaniline|Nc1ccc(-c2ccccc2)cc1Cl|14|203.672|3.5892000000000017|26.02|1|1|0.0|1|2|2|14|0|0.7047337891406046|0.2512119271192775|1.5045959703075231|-0.7552589624664856|1|0|False|1|1
21961|1-[bromo-(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene|Fc1c(F)c(F)c(C(Br)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F|24|427.035|5.561900000000001|0.0|0|0|0.0769230769230769|2|2|2|24|0|0.2549607569531441|0.3153213480613874|2.680313313933727|-0.1590161509393292|0|0|False|1|1
21963|tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one|O=c1c2cccc3ccc4cccc1c4c32|16|204.228|3.382000000000001|17.07|1|0|0.0|0|4|4|16|0|0.4011716426901719|0.1795761605697504|1.8495137781306568|0.0689603821776062|1|0|False|1|1
21965|2-(2,4-dichlorophenoxy)acetate;propan-2-ylazanium|O=C([O-])COc1ccc(Cl)cc1Cl|13|220.031|1.1220999999999997|49.36|3|0|0.125|3|1|1|13|0|0.7662977005963231|0.2933806520851724|2.375327222536299|-1.480440358281054|1|0|False|1|1
21973|1-(3,4-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol|COc1ccc(C(O)CNC(C)C)cc1OC|17|239.315|1.7352|50.72|4|2|0.5384615384615384|6|1|1|17|2|0.7935789891018383|0.4667433747637189|2.2933753383786453|-0.0517369946509705|1|0|False|1|1
21982|2,4,6-tris(methylsulfanyl)-1,3,5-triazine|CSc1nc(SC)nc(SC)n1|12|219.36|2.0373|38.67|6|0|0.5|3|1|1|12|0|0.7243774989332367|0.3155185955897446|2.790301517198234|-0.9249697953319748|1|0|False|1|1
21986|2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile|N#CCNc1nc(Cl)nc(NCC#N)n1|15|223.627|0.39596|110.31|7|2|0.2857142857142857|4|1|1|15|0|0.7108177911502745|0.3764166173254686|3.09405949243029|-1.1589197524113068|1|0|False|1|1
21987|2-[[4-amino-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile|N#CCNc1nc(N)nc(NCC#N)n1|15|204.19700000000003|-0.6752400000000001|136.32999999999998|8|3|0.2857142857142857|4|1|1|15|0|0.5486596774546522|0.2678286227840394|3.084825426496224|-1.17570654073824|1|0|False|1|1
21988|2-(benzylideneamino)benzoic acid|O=C(O)c1ccccc1N=Cc1ccccc1|17|225.247|3.135400000000001|49.66|2|1|0.0|3|2|2|17|0|0.8156072933765706|0.4182399727725476|1.844183065357038|-0.7977874120693118|1|0|False|1|1
21989|2-phenyl-2-piperidin-1-ylacetonitrile|N#CC(c1ccccc1)N1CCCCC1|15|200.28499999999988|2.7371800000000013|27.03|2|0|0.4615384615384615|2|2|1|15|2|0.7336098138910097|0.1920026892202717|2.4146124134994977|-1.3724545268946136|1|0|False|1|1
21991|2-[[3-[(2-hydroxy-3-methoxyphenyl)methylimino]propylideneamino]methyl]-6-methoxyphenol|COc1cccc(CN=CCC=NCc2cccc(OC)c2O)c1O|25|342.3950000000001|3.346900000000004|83.64000000000001|6|2|0.2631578947368421|8|2|2|25|0|0.7207337159215728|0.7413851158370866|3.115386664128972|0.15821849614224|1|0|True|1|1
21993|2-phenyl-2-propyl-1,3-dithiolane|CCCC1(c2ccccc2)SCCS1|14|224.39399999999995|4.119500000000003|0.0|2|0|0.5|3|2|1|14|0|0.7572492032539698|0.2660185254100656|2.774033306142421|0.1691590533321857|1|0|False|1|1
21994|2-[2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylic acid|O=C(O)c1cc(C=Cc2ccc([N+](=O)[O-])o2)nc2ccccc12|23|310.265|3.604600000000002|106.47|5|1|0.0|4|3|3|23|0|0.582477516824949|0.806286398996852|2.425880128003419|-1.0382896084113735|1|0|False|1|1
21997|10-methylacridin-10-ium-9-amine;chloride|C[n+]1c2ccccc2c(N)c2ccccc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.4469417265024487|0.2725691393222961|2.298465197756359|0.0854760178179125|1|0|True|1|1
21998|10-methylacridin-10-ium-9-amine|C[n+]1c2ccccc2c(N)c2ccccc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.4469417265024487|0.2725691393222961|2.298465197756359|0.0854760178179125|1|0|True|1|1
22001|4-methoxy-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one|COc1cccc2c(=O)c3c([nH]c12)CCCCC3|18|243.30599999999995|2.805600000000001|42.09|2|1|0.4|1|3|2|18|0|0.7824659324405434|0.3514403079887558|2.217987911199016|-0.1724341300821888|1|0|False|1|1
22002|4-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one|O=c1c2c([nH]c3c(Cl)cccc13)CCCCC2|17|247.725|3.450400000000002|32.86|1|1|0.3571428571428571|0|3|2|17|0|0.7109542073467393|0.26623463429055|2.2674402082141807|-0.7087671525995236|1|0|False|1|1
22003|2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one|O=c1c2c([nH]c3ccc(Cl)cc13)CCCCC2|17|247.7249999999999|3.450400000000002|32.86|1|1|0.3571428571428571|0|3|2|17|0|0.7109542073467392|0.26623463429055|2.160878512766772|-0.7710196869646412|1|0|False|1|1
22004|11-chloro-4-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline|COc1cccc2c(Cl)c3c(nc12)CCCCC3|18|261.75199999999995|4.165700000000003|22.12|2|0|0.4|1|3|2|18|0|0.7191907295874417|0.2592525496558328|2.165023710015582|-0.7504476417196945|1|0|False|1|1
22005|2-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine|Cc1ccc2nc3c(c(N)c2c1)CCCCC3|17|226.32299999999992|3.3943200000000022|38.91|2|1|0.4|0|3|2|17|0|0.6992007648680102|0.3256049301906828|2.127995310254999|-0.8170880174569705|1|0|False|1|1
22006|7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine|Nc1c2c(nc3ccccc13)CCCCC2|16|212.2959999999999|3.0859000000000014|38.91|2|1|0.3571428571428571|0|3|2|16|0|0.6814526565566635|0.3203490659599932|2.007186118556188|-0.6453145891171688|1|0|False|1|1
22007|2-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine|COc1ccc2nc3c(c(N)c2c1)CCCCC3|18|242.32199999999992|3.094500000000002|48.14|3|1|0.4|1|3|2|18|0|0.7816190018713013|0.4464419274423069|2.105764834275938|-0.6206452954568611|1|0|False|1|1
22008|4-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine|Cc1cccc2c(N)c3c(nc12)CCCCC3|17|226.32299999999995|3.3943200000000022|38.91|2|1|0.4|0|3|2|17|0|0.6992007648680103|0.3256049301906828|2.1886188581356887|-0.825790616885853|1|0|False|1|1
22009|4-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine|Nc1c2c(nc3c(Cl)cccc13)CCCCC2|17|246.741|3.739300000000002|38.91|2|1|0.3571428571428571|0|3|2|17|0|0.719543513630961|0.3330568780452846|2.2360292192031945|-1.0187829709982177|1|0|False|1|1
22010|4-ethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine|CCc1cccc2c(N)c3c(nc12)CCCCC3|18|240.3499999999999|3.6483000000000017|38.91|2|1|0.4375|1|3|2|18|0|0.7727063873136198|0.3450886700396863|2.280167792855819|-0.7050128603223277|1|0|False|1|1
22017|2-[(4-chlorophenyl)-(1-methylpiperidin-4-ylidene)methyl]pyridine|CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1|21|298.81700000000006|4.262500000000004|16.130000000000003|2|0|0.2777777777777778|2|3|2|21|0|0.8232326008872716|0.2709220845328289|2.298113229511614|-0.8838707295127142|1|0|False|1|1
22019|3-[2,3-bis(4-methoxyphenyl)indol-1-yl]-N,N-diethylpropan-1-amine|CCN(CC)CCCn1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c2ccccc21|33|442.6030000000002|6.724400000000007|26.63|4|0|0.3103448275862069|10|4|4|33|0|0.2725397582414795|0.420596999750305|2.1807761061268653|-0.7414013348735967|0|1|False|1|1
22020|2-[4-[2-[4-[2-(diethylamino)ethoxy]phenyl]-1H-indol-3-yl]phenoxy]-N,N-diethylethanamine|CCN(CC)CCOc1ccc(-c2[nH]c3ccccc3c2-c2ccc(OCCN(CC)CC)cc2)cc1|37|499.6990000000004|6.943100000000007|40.73|4|1|0.375|14|4|4|37|0|0.2039389523585794|0.5408258795432876|2.418787598825304|-0.4819068889126457|0|1|False|1|1
22021|9-piperidin-1-yl-1,2,3,4-tetrahydroacridine|c1ccc2c(N3CCCCC3)c3c(nc2c1)CCCC3|20|266.388|4.103900000000003|16.130000000000003|2|0|0.5|1|4|2|20|0|0.7721030902979381|0.243671403727771|2.1152181030837447|-0.9425651586385998|1|0|False|1|1
22022|11-pyrrolidin-1-yl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline|c1ccc2c(N3CCCC3)c3c(nc2c1)CCCCC3|20|266.388|4.103900000000003|16.130000000000003|2|0|0.5|1|4|2|20|0|0.7222718350642527|0.243671403727771|2.1152181030837447|-0.9425651586385998|1|0|False|1|1
22023|N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroacridin-9-amine|COc1ccc(CCNc2c3c(nc4ccccc24)CCCC3)cc1OC|27|362.4730000000002|4.785400000000004|43.38|4|1|0.3478260869565217|6|4|3|27|0|0.6848926658116102|0.7977561286577606|2.125281755411536|-0.593756669539426|1|0|False|1|1
22024|11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline|CN1CCN(c2c3c(nc4ccccc24)CCCCC3)CC1|22|295.43000000000006|3.2555000000000023|19.37|3|0|0.5263157894736842|1|4|2|22|0|0.7528822202715592|0.3193507296993177|2.1854175583701885|-0.9943938102420818|1|0|False|1|1
22025|11-piperidin-1-yl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline|c1ccc2c(N3CCCCC3)c3c(nc2c1)CCCCC3|21|280.415|4.494000000000003|16.130000000000003|2|0|0.5263157894736842|1|4|2|21|0|0.7152673891498159|0.2475533622809272|2.119839224827773|-0.8976811034653331|1|0|False|1|1
22026|N-ethyl-4-(4-nitrophenyl)sulfanylaniline|CCNc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1|19|274.345|4.177800000000002|55.17|4|1|0.1428571428571428|5|2|2|19|0|0.6561680202844177|0.6977958812468028|1.9672797127552872|-1.3563189250131475|1|0|False|1|1
22027|but-2-enedioic acid;2-piperazin-1-ylquinoline|c1ccc2nc(N3CCNCC3)ccc2c1|16|213.284|1.6444|28.160000000000004|3|1|0.3076923076923077|1|3|2|16|0|0.7803158809534644|0.3717719786925725|1.916080206117563|-1.4656619236323498|1|0|False|1|1
22032|N-[(2-amino-6-methylpyridin-3-yl)methyl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NCc2ccc(C)nc2N)cc(OC)c1OC|24|331.3720000000001|1.92802|95.7|6|2|0.2941176470588235|6|2|2|24|0|0.8395362638564198|0.7372421850651967|2.090692943850158|-0.743067479218571|1|0|False|1|1
22046|5-bromo-N,2-dihydroxybenzamide|O=C(NO)c1cc(Br)ccc1O|12|232.033|1.2737000000000005|69.56|3|3|0.0|1|1|1|12|0|0.5040572493224661|0.2994456746180623|2.055340599869377|-0.6605341985701583|1|0|False|1|1
22047|8-methyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine|Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1S2|23|323.465|3.785320000000003|18.84|4|0|0.3157894736842105|0|4|2|23|0|0.7350277559573194|0.3648716913229556|2.389912907302193|-1.0231595312176045|1|0|False|1|1
22049|1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)anthracene-9,10-dione|CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O|27|372.3730000000001|2.898100000000003|135.29|7|5|0.3|5|3|2|27|2|0.4345275787922416|0.3296839231917491|3.200593627067179|1.7178731509857106|1|0|True|1|1
22051|(1S)-2-[[(2R)-butan-2-yl]amino]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol|CCC(C)NCC(O)c1ccc2c(c1)CCCC2|18|247.38199999999995|2.986900000000001|32.26|2|2|0.625|5|2|1|18|4|0.8381111653171645|0.2969756015907042|2.833957072798325|-0.3902879890144388|1|0|False|1|1
22052|(5-amino-2-octoxyphenyl)methanol|CCCCCCCCOc1ccc(N)cc1CO|18|251.37|3.500400000000002|55.48|3|2|0.6|9|1|1|18|0|0.5214505999557|0.3633056156711276|1.9147629373041308|0.0818864075730888|1|0|False|1|1
22056|1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium;chloride|CCOc1ccc(Cc2[nH+]c(C)cc3cc(OC)c(OC)cc23)cc1OC|27|368.45300000000015|3.977620000000004|51.06|4|0|0.3181818181818182|7|3|3|27|0|0.6329845091592762|0.6986490491736359|2.9068328444291147|-0.0734515858398481|1|0|False|1|1
22057|ethyl-[3-[4-[3-[ethyl(dimethyl)azaniumyl]propoxy]phenoxy]propyl]-dimethylazanium;diiodide|CC[N+](C)(C)CCCOc1ccc(OCCC[N+](C)(C)CC)cc1|24|338.53600000000006|3.4170000000000025|18.46|2|0|0.7|12|1|1|24|0|0.4294023567491472|0.1784142196550403|2.679565671122885|-0.0925699071389125|1|0|False|1|1
22058|ethyl-[3-[4-[3-[ethyl(dimethyl)azaniumyl]propoxy]phenoxy]propyl]-dimethylazanium|CC[N+](C)(C)CCCOc1ccc(OCCC[N+](C)(C)CC)cc1|24|338.53600000000006|3.4170000000000025|18.46|2|0|0.7|12|1|1|24|0|0.4294023567491472|0.1784142196550403|2.679565671122885|-0.0925699071389125|1|0|False|1|1
22061|2,4-dimethyl-1-[2,2,2-trichloro-1-(2,4-dimethylphenyl)ethyl]benzene|Cc1ccc(C(c2ccc(C)cc2C)C(Cl)(Cl)Cl)c(C)c1|21|341.70900000000006|6.422380000000003|0.0|0|0|0.3333333333333333|2|2|2|21|0|0.5526002857298119|0.2939319929663406|2.470122466586016|-0.403542845236119|0|0|False|1|1
22069|2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid|NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O|23|650.9760000000001|3.952700000000001|92.78000000000002|4|3|0.1333333333333333|5|2|2|23|2|0.4267101714465896|0.6912249302634247|3.122210585828676|0.4643383122906|0|0|False|1|1
22071|N-[[5-amino-2-[5-(1,3-dioxoisoindol-2-yl)pentoxy]phenyl]methyl]formamide|Nc1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(CNC=O)c1|28|381.4320000000001|2.3601|101.73|5|2|0.2857142857142857|10|3|2|28|0|0.2846892841759454|0.6285997359896014|2.3563779292780467|-0.6543661859861606|1|0|False|1|1
22072|1-methoxy-2-[(2-methoxyphenyl)methyl]benzene|COc1ccccc1Cc1ccccc1OC|17|228.291|3.2946000000000017|18.46|2|0|0.2|4|2|2|17|0|0.7990411758457228|0.2933891434673273|1.486505828308374|-0.1757334444549411|1|0|False|1|1
22073|[3-[[5-[(dimethylazaniumyl)methyl]-2-methoxyphenyl]methyl]-4-methoxyphenyl]methyl-dimethylazanium;dichloride|COc1ccc(C[NH+](C)C)cc1Cc1cc(C[NH+](C)C)ccc1OC|25|344.4990000000001|0.5836000000000023|27.340000000000003|2|2|0.4285714285714285|8|2|2|25|0|0.7332510298389033|0.4174982229369144|3.722973644203399|0.121072561271|1|0|True|1|1
22074|1-[3-[[5-[(dimethylamino)methyl]-2-methoxyphenyl]methyl]-4-methoxyphenyl]-N,N-dimethylmethanamine|COc1ccc(CN(C)C)cc1Cc1cc(CN(C)C)ccc1OC|25|342.48300000000006|3.4178000000000024|24.94|4|0|0.4285714285714285|8|2|2|25|0|0.7338346590849177|0.5017798075470892|2.1269214702903554|-0.3632546362939999|1|0|False|1|1
22076|(3-diethoxyphosphoryloxyphenyl)-trimethylazanium|CCOP(=O)(OCC)Oc1cccc([N+](C)(C)C)c1|19|288.30400000000003|3.443200000000002|44.760000000000005|4|0|0.5384615384615384|7|1|1|19|0|0.5692397044125662|0.4012987204202997|2.9544326539317574|0.2796964295363264|1|0|False|1|1
22086|2-methoxydibenzofuran-3-amine|COc1cc2c(cc1N)oc1ccccc12|16|213.236|3.176800000000001|48.39|3|1|0.0769230769230769|1|3|3|16|0|0.6313796027202825|0.4770056945561509|1.9625785756827805|0.0830538369764937|1|0|False|1|1
22087|N-dibenzofuran-3-ylacetamide|CC(=O)Nc1ccc2c(c1)oc1ccccc12|17|225.247|3.5444000000000013|42.24|2|1|0.0714285714285714|1|3|3|17|0|0.6877818440308511|0.3812416489998699|1.7402577906317642|-0.8274991069135058|1|0|False|1|1
22089|2-[2-[ethyl(methyl)amino]ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid|CCN(C)CCC(C(=O)O)(c1cccc2ccccc12)C(C)C|23|313.4410000000001|4.160000000000003|40.540000000000006|2|1|0.45|7|2|2|23|2|0.8341527346762435|0.4763975635145271|2.9575769098272584|-0.4722818513563739|1|0|False|1|1
22099|4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)morpholine|c1ccc2c(N3CCOCC3)c3c(nc2c1)CCCCC3|21|282.387|3.340300000000002|25.36|3|0|0.5|1|4|2|21|0|0.7501273113194747|0.334136279124026|2.190667796256344|-1.1398928956816663|1|0|False|1|1
22101|1-(4-chlorophenyl)propan-2-yl-(furan-2-ylmethyl)-methylazanium;N-cyclohexylsulfamate|CC(Cc1ccc(Cl)cc1)[NH+](C)Cc1ccco1|18|264.776|2.578900000000001|17.580000000000002|1|1|0.3333333333333333|5|2|2|18|4|0.8787925709082498|0.3059342243448689|3.778528113522308|-0.7108351168364724|1|0|False|1|1
22102|1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-N-methylpropan-2-amine|CC(Cc1ccc(Cl)cc1)N(C)Cc1ccco1|18|263.76800000000003|3.996000000000003|16.380000000000003|2|0|0.3333333333333333|5|2|2|18|2|0.8108556099890568|0.305199629742427|2.417419854377337|-1.4805320272468054|1|0|False|1|1
22103|N-cyclohexylsulfamate;furan-2-ylmethyl-methyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium|CC(Cc1cccc(C(F)(F)F)c1)[NH+](C)Cc1ccco1|21|298.328|2.944300000000001|17.580000000000002|1|1|0.375|5|2|2|21|4|0.8982043092839077|0.3184977053412966|3.849445463837114|-0.9218702163471856|1|0|False|1|1
22104|N-(furan-2-ylmethyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine|CC(Cc1cccc(C(F)(F)F)c1)N(C)Cc1ccco1|21|297.31999999999994|4.361400000000003|16.380000000000003|2|0|0.375|5|2|2|21|2|0.814937780403002|0.3168696803244037|2.6231825003700955|-1.5816104252703287|1|0|False|1|1
22107|5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one|CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21|23|326.4650000000001|3.8183000000000025|23.55|3|0|0.3157894736842105|4|3|2|23|2|0.8532399650481244|0.4217419348248679|2.664288298438647|-1.0804548209026654|1|0|False|1|1
22108|2,5-dichloro-4-nitrophenol|O=[N+]([O-])c1cc(Cl)c(O)cc1Cl|12|208.0|2.6072|63.370000000000005|3|1|0.0|1|1|1|12|0|0.5692535296523862|0.3217929915704342|2.217744539075332|-1.0240432785286164|1|0|False|1|1
22109|2-bromo-4-nitrophenol|O=[N+]([O-])c1ccc(O)c(Br)c1|11|218.006|2.0629|63.370000000000005|3|1|0.0|1|1|1|11|0|0.5790391897350138|0.3228036484834709|2.01033508430784|-0.8277365507434546|1|0|False|1|1
22115|4,5-dichloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1cc(Cl)c(Cl)cc1N=Nc1c(O)ccc2ccccc12|25|397.2390000000001|5.514300000000003|99.32|5|2|0.0|3|3|3|25|0|0.449352313370801|0.8507498249306621|2.560699396711758|-0.5912499202764441|0|0|True|1|1
22117|4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid|Cc1cc(S(=O)(=O)O)ccc1N=Nc1c(O)ccc2ccccc12|24|342.3760000000001|4.515920000000002|99.32|5|2|0.0588235294117647|3|3|3|24|0|0.5398390801975917|0.8136002813253713|2.441408004908503|-0.7217463646714543|1|0|True|1|1
22119|4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid|Cc1cc(S(=O)(=O)O)c(N=Nc2c(O)ccc3ccccc23)cc1Cl|25|376.821|5.169320000000004|99.32|5|2|0.0588235294117647|3|3|3|25|0|0.4861244366931508|0.8384889285374001|2.5601254836682816|-0.7320376240496758|0|0|True|1|1
22127|(1R)-1-[[(3R)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol|CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21|34|466.6220000000003|4.640400000000005|63.19000000000001|6|2|0.5714285714285714|6|5|2|34|8|0.6467625697996854|0.8236022553989507|3.9861443180936655|1.2192748403181295|1|1|False|1|1
22133|3-amino-5-chloro-4-hydroxybenzenesulfonic acid|Nc1cc(S(=O)(=O)O)cc(Cl)c1O|13|223.637|0.8744999999999998|100.62|4|3|0.0|1|1|1|13|0|0.3727016173196408|0.3339601839428053|2.362427162596239|-0.5596501809436769|1|0|False|1|1
22134|disodium;3-hydroxy-4-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonate|O=S(=O)([O-])c1ccc2c(N=Nc3cccc4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1|31|456.45700000000016|3.922200000000003|159.35|9|1|0.0|4|4|4|31|0|0.3595552837934367|0.4437549140400922|3.287241270686476|-0.5627200117443902|1|0|True|1|1
22135|3-hydroxy-4-(naphthalen-1-yldiazenyl)naphthalene-2,7-disulfonic acid|O=S(=O)(O)c1ccc2c(N=Nc3cccc4ccccc34)c(O)c(S(=O)(=O)O)cc2c1|31|458.4730000000002|4.607400000000004|153.69|7|3|0.0|4|4|4|31|0|0.2979816343479932|0.537924978058015|2.772885635623865|-0.5499109504569064|1|1|True|1|1
22137|4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid|COc1ccccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O|25|358.37500000000006|4.216100000000003|108.55|6|2|0.0588235294117647|4|3|3|25|0|0.5360958878734418|0.7983963152696764|2.4560890383744454|-0.3129549490878519|1|0|True|1|1
22139|3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid|Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)c1|27|386.38500000000016|4.214120000000003|136.61999999999998|6|3|0.0555555555555555|4|3|3|27|0|0.4535519124211418|0.689861268024625|2.597672947285007|-0.4833056046062852|1|0|True|1|1
22140|disodium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate|O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3cccc(S(=O)(=O)[O-])c23)c2ccccc12|31|456.45700000000016|3.922200000000003|159.35|9|1|0.0|4|4|4|31|0|0.3595552837934367|0.4437549140400922|3.2332155104002505|-0.489849921108029|1|0|True|1|1
22141|7-hydroxy-8-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid|O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cccc(S(=O)(=O)O)c23)c2ccccc12|31|458.4730000000002|4.607400000000003|153.69|7|3|0.0|4|4|4|31|0|0.2979816343479932|0.537924978058015|2.729362022028157|-0.4255673148305451|1|1|True|1|1
22142|disodium;3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate|O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3)c(O)c(S(=O)(=O)[O-])cc2c1|27|406.39700000000016|2.769000000000001|159.35|9|1|0.0|4|3|3|27|0|0.514656440871588|0.4857523737733295|3.3269479992600584|-0.5448643152407814|1|0|True|1|1
22143|3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonic acid|O=S(=O)(O)c1ccc2c(N=Nc3ccccc3)c(O)c(S(=O)(=O)O)cc2c1|27|408.4130000000001|3.454200000000001|153.69|7|3|0.0|4|3|3|27|0|0.4410376395181571|0.5914139161046208|2.7291833422954017|-0.5301576152440407|1|0|True|1|1
22144|6-hydroxy-5-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid|O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1|26|373.3460000000001|4.115700000000002|142.45999999999998|7|2|0.0|4|3|3|26|0|0.3047297324920804|0.65919481267946|2.551419874079045|-0.863688836458427|1|0|True|1|1
22145|6-hydroxy-5-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid|Cc1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1|24|342.3760000000001|4.515920000000003|99.32|5|2|0.0588235294117647|3|3|3|24|0|0.5398390801975916|0.8136002813253713|2.42888240215305|-0.6258651546046626|1|0|True|1|1
22146|2,6-bis(chloromethyl)-4-methylphenol|Cc1cc(CCl)c(O)c(CCl)c1|12|205.084|3.1782200000000014|20.23|1|1|0.3333333333333333|2|1|1|12|0|0.7347927587867554|0.1804846427652647|2.472966561407837|0.048816839410225|1|0|False|1|1
22149|2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine|COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1|33|444.5310000000004|5.3631000000000055|64.84|5|0|0.2592592592592592|9|4|3|33|0|0.2524324974521009|0.6850964614492362|2.374308353090427|-0.7035634349613303|0|1|False|1|1
22150|1-[2-[4-[1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine|COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1|33|444.5310000000004|5.3631000000000055|64.84|5|0|0.2592592592592592|9|4|3|33|0|0.2524324974521009|0.6850964614492362|2.374308353090427|-0.7035634349613303|0|1|False|1|1
22152|[4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium|CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c(C)c1|53|754.9950000000001|7.962620000000009|118.23|6|2|0.2619047619047619|14|5|4|53|0|0.0984192029455841|0.4357600306836966|3.5305792059890795|-0.6724058859296396|0|1|True|1|1
22154|disodium;4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2,6-disulfonate|COc1ccc(C)cc1N=Nc1c(S(=O)(=O)[O-])cc2ccc(S(=O)(=O)[O-])cc2c1O|30|450.45000000000016|3.0860200000000018|168.57999999999998|10|1|0.1111111111111111|5|3|3|30|0|0.4565056764040563|0.4449079670324056|3.315338990003148|-0.5316915818999134|1|0|True|1|1
22155|4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2,6-disulfonic acid|COc1ccc(C)cc1N=Nc1c(S(=O)(=O)O)cc2ccc(S(=O)(=O)O)cc2c1O|30|452.4660000000001|3.771220000000002|162.92|8|3|0.1111111111111111|5|3|3|30|0|0.3888740366675355|0.5276658361609652|2.761342408806568|-0.5184555519028466|1|0|True|1|1
22156|(6aS)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2|22|295.3820000000001|3.455900000000001|21.700000000000003|3|0|0.3684210526315789|2|4|2|22|2|0.8467222394269921|0.3517298989710855|2.7992044500841384|1.1797508963716086|1|0|False|1|1
22157|fluoranthen-8-amine|Nc1ccc2c(c1)-c1cccc3cccc-2c13|17|217.271|4.069400000000002|26.02|1|1|0.0|0|4|3|17|0|0.4413478987641275|0.2689308331076336|1.899860427994403|-0.0909704062473705|1|0|False|1|1
22165|2-(2-phenylethylamino)butanedioic acid|O=C(O)CC(NCCc1ccccc1)C(=O)O|17|237.255|0.7465999999999995|86.63000000000001|3|3|0.3333333333333333|7|1|1|17|2|0.6509997017955699|0.3750438945718132|2.144181109388393|0.0287408010747823|1|0|False|1|1
22167|[2-(2,5-dimethylphenyl)-2-hydroxyethyl]-propan-2-ylazanium;sulfate|Cc1ccc(C)c(C(O)C[NH2+]C(C)C)c1|15|208.325|1.3086399999999998|36.84|1|2|0.5384615384615384|4|1|1|15|2|0.768824781078848|0.2342737471145689|3.6734531128002|-0.4104453602423866|1|0|False|1|1
22168|1-(2,5-dimethylphenyl)-2-(propan-2-ylamino)ethanol|Cc1ccc(C)c(C(O)CNC(C)C)c1|15|207.317|2.33484|32.26|2|2|0.5384615384615384|4|1|1|15|2|0.7939467880993203|0.2761105419524814|2.440930805107889|-0.5561513164064135|1|0|False|1|1
22169|2-(3-amino-4-propoxybenzoyl)oxyethyl-diethylazanium;chloride|CCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1N|21|295.403|1.1390999999999998|65.99|4|2|0.5625|9|1|1|21|0|0.529485086576004|0.4424137530816719|3.209401445365856|-0.414976673056881|1|0|False|1|1
22171|2-(1-phenylsulfanylpropan-2-ylamino)ethanol|CC(CSc1ccccc1)NCCO|14|211.33|1.7491|32.26|3|2|0.4545454545454545|6|1|1|14|2|0.7031368053575275|0.3480157083746381|2.556432887380728|-0.6630983239396284|1|0|False|1|1
22175|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;chloride|COc1ccc(CC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1OC|25|342.4150000000001|1.3895|50.890000000000015|4|1|0.35|6|3|2|25|0|0.8619630040956647|0.7212891160976038|2.928877021658767|0.217296259737336|1|0|False|1|1
22176|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC|25|341.4070000000001|3.308900000000002|49.28|5|0|0.35|6|3|2|25|0|0.8087560083855065|0.6368130231126283|2.297993598040131|0.357664256602536|1|0|False|1|1
22177|6,7-dimethoxy-3-methyl-3,4-dihydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)CC(C)[NH+]=C2|15|206.265|0.1478999999999999|32.43|2|1|0.4166666666666667|2|2|1|15|2|0.7466990414396865|0.2292396116984089|3.903679046866132|0.58372347905856|1|0|False|1|1
22178|6,7-dimethoxy-3-methyl-3,4-dihydroisoquinoline|COc1cc2c(cc1OC)CC(C)N=C2|15|205.257|2.0673|30.82|3|0|0.4166666666666667|2|2|1|15|2|0.7396126520688271|0.2419142648540647|3.0984098160969022|1.2462632765510266|1|0|False|1|1
22179|(6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol|COc1cc2c(cc1O)CC1NCCc3cc(O)c(OC)c-2c31|23|313.35300000000007|2.5249000000000006|70.95|5|3|0.3333333333333333|2|4|2|23|2|0.7945636322097155|0.6102731022225721|3.2542965717038426|2.017282906762453|1|0|False|1|1
22180|3-(4-aminobenzoyl)oxypropyl-dibutylazanium;chloride|CCCC[NH+](CCCC)CCCOC(=O)c1ccc(N)cc1|22|307.458|2.3008|56.760000000000005|3|2|0.6111111111111112|11|1|1|22|0|0.3745893172952986|0.3322794224504736|3.2689834068145487|-0.1024316804572636|1|0|False|1|1
22188|3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione|Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl|14|216.668|1.25342|54.86|3|1|0.5555555555555556|0|1|1|14|0|0.7098996279374191|0.296488897503164|2.9273614648130177|-0.7346504762587569|1|0|False|1|1
22190|methylmercury;2,3,4,5,6-pentachlorophenol|Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|12|266.338|4.6592|20.23|1|1|0.0|0|1|1|12|0|0.5346401235008617|0.1723632846006092|2.3723235605504858|0.2981687573654834|1|0|False|1|1
22194|2-fluoro-N-methyl-N-naphthalen-1-ylacetamide|CN(C(=O)CF)c1cccc2ccccc12|16|217.243|2.772100000000001|20.31|1|0|0.1538461538461538|2|2|2|16|0|0.757032312517614|0.2160741609920859|2.1147792445791005|-1.271889090357131|1|0|False|1|1
22196|2-nitro-5-(5-nitrofuran-2-yl)furan|O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])o2)o1|16|224.128|2.356|112.56|6|0|0.0|3|2|2|16|0|0.5835144657119476|0.4858542351673457|2.6701876361874923|-0.7581196633817062|1|0|False|1|1
22203|8-[3-(dimethylamino)propoxy]-3-pyridin-4-ylchromen-2-one|CN(C)CCCOc1cccc2cc(-c3ccncc3)c(=O)oc12|24|324.3800000000001|3.185500000000002|55.57|5|0|0.2631578947368421|6|3|3|24|0|0.5147355136957299|0.7075563528160703|2.246531131749217|-0.61457671205525|1|0|False|1|1
22205|13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol|CCC12CCC3c4ccc(OC)cc4CCC3C1CCC2O|22|300.442|4.302300000000004|29.46|2|1|0.7|2|4|1|22|10|0.8819959797966676|0.2617258132715768|3.769618495080591|1.8658625628020544|1|0|False|1|1
22206|2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(Cl)nc(NC(C)(C)C)n1|15|229.715|2.1672|62.73|5|2|0.6666666666666666|3|1|1|15|0|0.831939032542656|0.4623604151971674|2.556968503419302|-1.1681325726354936|1|0|False|1|1
22209|6-nonyl-1,3,5-triazine-2,4-diamine|CCCCCCCCCc1nc(N)nc(N)n1|17|237.351|2.3291|90.71|5|2|0.75|8|1|1|17|0|0.6770248635929605|0.494056732520084|2.16360023568671|-0.514493735189494|1|0|False|1|1
22214|4-(2-benzhydryloxyethyl)morpholine;hydrochloride|c1ccc(C(OCCN2CCOCC2)c2ccccc2)cc1|22|297.398|3.1248000000000014|21.700000000000003|3|0|0.3684210526315789|6|3|2|22|0|0.8174806247995444|0.4139877350995313|1.9068128676762672|-0.9183403925259136|1|0|False|1|1
22215|4-(2-benzhydryloxyethyl)morpholine|c1ccc(C(OCCN2CCOCC2)c2ccccc2)cc1|22|297.398|3.1248000000000014|21.700000000000003|3|0|0.3684210526315789|6|3|2|22|0|0.8174806247995444|0.4139877350995313|1.9068128676762672|-0.9183403925259136|1|0|False|1|1
22219|4-bromobenzohydrazide|NNC(=O)c1ccc(Br)cc1|11|215.05|1.0525999999999998|55.12|2|2|0.0|1|1|1|11|0|0.4176059803474977|0.2542509590445232|1.6381557209126143|-1.4143261907916818|1|0|False|1|1
22221|3,4-diethoxy-N-[[4-[2-(methylamino)ethoxy]phenyl]methyl]benzamide|CCOc1ccc(C(=O)NCc2ccc(OCCNC)cc2)cc1OCC|27|372.4650000000001|3.0122000000000018|68.82000000000001|5|2|0.3809523809523809|11|2|2|27|0|0.5936362766982219|0.6240633635449321|1.90428660119866|-0.8924050596678484|1|0|False|1|1
22224|3-[[4-(3-hydroxypropylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propan-1-ol|Cc1nc(NCCCO)nc(NCCCO)n1|17|241.295|-0.2313800000000003|103.19|7|4|0.7|8|1|1|17|0|0.4659825383369722|0.2695311642144265|2.439885812609788|-0.7236042319031001|1|0|False|1|1
22225|2-[[4-(2-hydroxyethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]ethanol|Cc1nc(NCCO)nc(NCCO)n1|15|213.241|-1.0115800000000006|103.19|7|4|0.625|6|1|1|15|0|0.4796940999799498|0.267059023744369|2.4705902616610604|-0.87561714790658|1|0|False|1|1
22231|2-phenylacridin-9-amine|Nc1c2ccccc2nc2ccc(-c3ccccc3)cc12|21|270.33500000000004|4.637200000000003|38.91|2|1|0.0|1|4|4|21|0|0.5117644254907687|0.3479923316945602|1.750712603062441|-0.4561558531086476|1|0|True|1|1
22232|2,3,3-trihydroxy-2-(1,1,2-trihydroxy-3-oxoinden-2-yl)inden-1-one|O=C1c2ccccc2C(O)(O)C1(O)C1(O)C(=O)c2ccccc2C1(O)O|26|358.302|-1.4836000000000005|155.51999999999998|8|6|0.2222222222222222|1|4|2|26|4|0.3370957747483062|0.1698534978367628|3.7070900472757256|0.4481435030759232|0|0|False|1|1
22237|(2-chlorophenyl)-(4-methylphenyl)methanone|Cc1ccc(C(=O)c2ccccc2Cl)cc1|16|230.694|3.8794200000000014|17.07|1|0|0.0714285714285714|2|2|2|16|0|0.7159572957157853|0.212402233669811|1.381979244579103|-1.1993655235177372|1|0|False|1|1
22241|2-(diethylamino)-N-[[2-oxo-2-(4-phenylphenyl)ethylidene]amino]acetamide|CCN(CC)CC(=O)NN=CC(=O)c1ccc(-c2ccccc2)cc1|25|337.423|2.980100000000002|61.77|4|1|0.25|8|2|2|25|0|0.4575321796508799|0.7376183299608295|2.1416744214420813|-1.246573962305112|1|0|False|1|1
22242|(2-hydroxy-1,2-diphenylethyl)azanium;chloride|[NH3+]C(c1ccccc1)C(O)c1ccccc1|16|214.288|1.7031999999999996|47.870000000000005|1|2|0.1428571428571428|3|2|2|16|4|0.8023850250591229|0.3403669847013866|3.017269543756159|0.0987364417491812|1|0|False|1|1
22243|2-amino-1,2-diphenylethanol|NC(c1ccccc1)C(O)c1ccccc1|16|213.28|2.420000000000001|46.25|2|2|0.1428571428571428|3|2|2|16|4|0.8221073781577974|0.4083642648185993|2.3712200454284|0.1254287195223375|1|0|False|1|1
22251|2-phenyl-3,4-dihydro-2H-thiochromene|c1ccc(C2CCc3ccccc3S2)cc1|16|226.344|4.466200000000002|0.0|1|0|0.2|1|3|2|16|2|0.6911990753764736|0.2709811306399628|2.47028808472923|-0.4199374569415375|1|0|False|1|1
22254|(1,2-dichloro-2-phenylethyl)benzene|ClC(c1ccccc1)C(Cl)c1ccccc1|16|251.156|4.946600000000003|0.0|0|0|0.1428571428571428|3|2|2|16|4|0.677050708637737|0.2902865281886144|2.5873397836448664|-0.0188829959138187|1|0|False|1|1
22260|benzhydryl-(2-chloroethyl)-ethylazanium;chloride|CC[NH+](CCCl)C(c1ccccc1)c1ccccc1|19|274.81500000000005|2.919600000000001|4.44|0|1|0.2941176470588235|6|2|2|19|2|0.772867984291193|0.3847193921034786|3.521117049408911|-0.1448461683716737|1|0|False|1|1
22261|N-benzhydryl-2-chloro-N-ethylethanamine|CCN(CCCl)C(c1ccccc1)c1ccccc1|19|273.807|4.336700000000003|3.24|1|0|0.2941176470588235|6|2|2|19|0|0.7080422344565921|0.3600686276287952|2.027372579888153|-0.6559081720425157|1|0|False|1|1
22262|3,3-diphenyl-N,N-di(propan-2-yl)propan-1-amine|CC(C)N(CCC(c1ccccc1)c1ccccc1)C(C)C|22|295.4700000000001|5.327400000000005|3.24|1|0|0.4285714285714285|7|2|2|22|0|0.667271565605999|0.3679512311547602|1.949561074308345|-0.5507021061181544|0|0|False|1|1
22266|(6R)-6-(dimethylamino)-4,4-diphenylheptan-3-one;hydrochloride|CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|23|309.45300000000003|4.292000000000004|20.31|2|0|0.3809523809523809|7|2|2|23|2|0.7601212787758543|0.338061959927657|2.7100048631239613|-0.1983270238113565|1|0|False|1|1
22267|(6R)-6-(dimethylamino)-4,4-diphenylheptan-3-one|CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|23|309.45300000000003|4.292000000000004|20.31|2|0|0.3809523809523809|7|2|2|23|2|0.7601212787758543|0.338061959927657|2.7100048631239613|-0.1983270238113565|1|0|False|1|1
22270|2-(4-aminobenzoyl)sulfanylethyl-diethylazanium;chloride|CC[NH+](CC)CCSC(=O)c1ccc(N)cc1|17|253.391|1.0668999999999995|47.53|3|2|0.4615384615384615|6|1|1|17|0|0.7455513439971418|0.3961157685322823|3.638042359254632|-0.3360019363945|1|0|False|1|1
22271|3-[(dibutylamino)methyl]-4,5,6-trihydroxy-3H-2-benzofuran-1-one;hydrochloride|CCCCN(CCCC)CC1OC(=O)c2cc(O)c(O)c(O)c21|23|323.389|2.9171000000000027|90.23|6|3|0.5882352941176471|8|2|1|23|2|0.5032631408568533|0.4617634853967181|3.337827459277808|0.6268237930564435|1|0|True|1|1
22272|3-[(dibutylamino)methyl]-4,5,6-trihydroxy-3H-2-benzofuran-1-one|CCCCN(CCCC)CC1OC(=O)c2cc(O)c(O)c(O)c21|23|323.389|2.9171000000000027|90.23|6|3|0.5882352941176471|8|2|1|23|2|0.5032631408568533|0.4617634853967181|3.337827459277808|0.6268237930564435|1|0|True|1|1
22280|[4-[[4-[benzyl(methyl)amino]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride|CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)Cc3ccccc3)cc2)cc1|34|448.6340000000001|6.030000000000007|9.49|2|0|0.1935483870967742|6|4|3|34|0|0.4260201348580375|0.346848057011629|2.749278951265204|-0.6056272992090292|0|0|True|1|1
22281|[4-[[4-[benzyl(methyl)amino]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium|CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)Cc3ccccc3)cc2)cc1|34|448.6340000000001|6.030000000000007|9.49|2|0|0.1935483870967742|6|4|3|34|0|0.4260201348580375|0.346848057011629|2.749278951265204|-0.6056272992090292|0|0|True|1|1
22283|8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one|CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1|23|322.401|3.290800000000003|86.99|5|3|0.6111111111111112|0|2|1|23|4|0.6380402391746317|0.39056473269546|3.615583571581956|1.482709892689303|1|0|False|1|1
22284|4-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|COc1ccc2c(c1O)CCC1C2CCC2(C)C(=O)CCC12|22|300.398|3.826000000000003|46.53|3|1|0.631578947368421|1|4|1|22|8|0.857197242338642|0.3348820344767853|3.5809850505353884|1.9497206171996595|1|0|False|1|1
22285|3-[bis(2-chloroethyl)amino]-4-ethylbenzoic acid|CCc1ccc(C(=O)O)cc1N(CCCl)CCCl|18|290.18999999999994|3.231200000000002|40.54|2|1|0.4615384615384615|7|1|1|18|0|0.7837317420889905|0.3276206940688735|2.4312537305445048|-0.40048536058295|1|0|False|1|1
22288|2-[(2,4-dichlorophenyl)diazenyl]-N-[4-[4-[[2-[(2,4-dichlorophenyl)diazenyl]-3-oxobutanoyl]amino]-3-methylphenyl]-2-methylphenyl]-3-oxobutanamide|CC(=O)C(N=Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2ccc(NC(=O)C(N=Nc3ccc(Cl)cc3Cl)C(C)=O)c(C)c2)cc1C|48|726.448|9.944039999999994|141.78|8|2|0.1764705882352941|11|4|4|48|4|0.1172050272079099|0.3161494084681927|3.891352236389448|-0.5583090408939334|0|1|True|1|1
22304|2-(4-amino-3-butoxybenzoyl)oxyethyl-diethylazanium;chloride|CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N|22|309.42999999999995|1.5292000000000003|65.99|4|2|0.5882352941176471|10|1|1|22|0|0.3907006451248636|0.4041868907505861|3.1668744290656976|-0.33791993765245|1|0|False|1|1
22305|2-(4-aminobenzoyl)oxyethyl-di(propan-2-yl)azanium;chloride|CC(C)[NH+](CCOC(=O)c1ccc(N)cc1)C(C)C|19|265.377|1.1273000000000006|56.760000000000005|3|2|0.5333333333333333|6|1|1|19|0|0.5986112496949466|0.4190179494619519|3.171032653931757|-0.1542365924378052|1|0|False|1|1
22313|2-[2-(4-tert-butylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl-diethylazanium;2,4,6-trinitrophenolate|CC[NH+](CC)CC[n+]1c(Sc2ccc(C(C)(C)C)cc2)[nH]c2ccccc21|27|383.6050000000001|3.828800000000003|24.11|1|2|0.4347826086956521|7|3|3|27|0|0.5955008581229244|0.4162721412997378|3.6241292007044175|-0.6146814381505963|1|0|False|1|1
22314|2-[2-(4-tert-butylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]-N,N-diethylethanamine|CCN(CC)CC[n+]1c(Sc2ccc(C(C)(C)C)cc2)[nH]c2ccccc21|27|382.5970000000001|5.245900000000005|22.91|2|1|0.4347826086956521|7|3|3|27|0|0.5643502050371716|0.4871206038024996|2.830281832283367|-0.9657829212139296|0|0|False|1|1
22322|[N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidoyl]-propan-2-ylazanium;chloride|CC(C)[NH2+]C(N)=NC(N)=Nc1ccc(Cl)c(Cl)c1|18|289.19000000000005|1.2261000000000004|93.37|1|3|0.2727272727272727|2|1|1|18|0|0.5638970389367525|0.2300699666668494|3.579164464453454|-0.9148097300391056|0|0|False|1|1
22323|1-[amino-(3,4-dichloroanilino)methylidene]-2-propan-2-ylguanidine|CC(C)N=C(N)N=C(N)Nc1ccc(Cl)c(Cl)c1|18|288.182|2.4431000000000003|88.78999999999999|1|3|0.2727272727272727|2|1|1|18|0|0.5765261058545257|0.2360897760280402|2.5757192721457614|-1.05277261836085|1|0|False|1|1
22334|2-ethyl-2-phenyl-1,3-dithiolane|CCC1(c2ccccc2)SCCS1|13|210.367|3.7294000000000014|0.0|2|0|0.4545454545454545|2|2|1|13|0|0.7292592690430312|0.2425301690732648|2.839179830980486|-0.0082077228500307|1|0|False|1|1
22336|diethyl-[2-(2-oxo-3-phenyl-1-benzofuran-3-yl)ethyl]azanium;chloride|CC[NH+](CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21|23|310.41700000000003|2.2064999999999992|30.74|2|1|0.35|6|3|2|23|2|0.654929356804987|0.4379752254075483|3.889458927809276|0.3046297770013608|1|0|False|1|1
22339|N-[2-(diethylamino)ethyl]pyridine-4-carboxamide|CCN(CC)CCNC(=O)c1ccncc1|16|221.30400000000003|1.1531999999999996|45.23|3|1|0.5|6|1|1|16|0|0.7835582041913297|0.373896619399057|1.8832930907329484|-1.7637868329834248|1|0|False|1|1
22342|1,1-bis(4-chlorophenyl)-2-ethoxyethanol|CCOCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1|20|311.208|4.265800000000003|29.46|2|1|0.25|5|2|2|20|0|0.8935233071499914|0.4357945976410311|2.157217443743086|-0.572024070027695|1|0|False|1|1
22343|3-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1,3-thiazolidin-4-one|CC1SC(=S)N(c2ccc(Cl)cc2)C1=O|15|257.767|3.0932000000000013|20.31|3|0|0.2|1|2|1|15|2|0.7214382256142019|0.2189214654345799|2.7105817807176464|-1.4463530913602936|1|0|True|1|1
22345|2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid|N#CC(=Cc1ccc(Cl)cc1Cl)C(=O)O|15|242.061|2.984980000000001|61.09|2|1|0.0|2|1|1|15|0|0.6400109279422466|0.2913101881198349|2.2042204264962244|-1.1589954375821334|1|0|False|1|1
22348|2-[(2-chlorophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccccc1Cl|14|204.62000000000003|2.8394600000000008|72.3|4|0|0.1111111111111111|2|1|1|14|0|0.6951307773014944|0.3408253238473432|3.0645870945678784|-0.9086318897224356|1|0|True|1|1
22349|2-[(4-iodophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc(I)cc1|14|296.071|2.790660000000001|72.3|4|0|0.1111111111111111|2|1|1|14|0|0.621477852518085|0.375619467915575|3.2415622424968715|-1.048879918465007|1|0|True|1|1
22350|2-[(4-ethoxyphenyl)diazenyl]propanedinitrile|CCOc1ccc(N=NC(C#N)C#N)cc1|16|214.228|2.58476|81.53|5|0|0.2727272727272727|4|1|1|16|0|0.7219739556190047|0.405393753455002|2.80721001380987|-0.8160361283823061|1|0|True|1|1
22351|2-[(4-bromo-2-methylphenyl)diazenyl]propanedinitrile|Cc1cc(Br)ccc1N=NC(C#N)C#N|15|263.098|3.256980000000002|72.3|4|0|0.2|2|1|1|15|0|0.7678614604781382|0.3633089424725173|3.155717734188533|-0.8761724707305932|1|0|True|1|1
22352|2-[(4-iodo-2-methylphenyl)diazenyl]propanedinitrile|Cc1cc(I)ccc1N=NC(C#N)C#N|15|310.09800000000007|3.0990800000000025|72.3|4|0|0.2|2|1|1|15|0|0.6217066764095456|0.3821872991874055|3.3342757079221155|-1.1944158474688602|1|0|True|1|1
22353|2-[(4-bromo-3-methylphenyl)diazenyl]propanedinitrile|Cc1cc(N=NC(C#N)C#N)ccc1Br|15|263.098|3.2569800000000013|72.3|4|0|0.2|2|1|1|15|0|0.7678614604781382|0.3633089424725173|3.2057259893480072|-0.8670337307014598|1|0|True|1|1
22354|2-[(2-bromo-4-methylphenyl)diazenyl]propanedinitrile|Cc1ccc(N=NC(C#N)C#N)c(Br)c1|15|263.098|3.2569800000000013|72.3|4|0|0.2|2|1|1|15|0|0.7678614604781382|0.3633089424725173|3.258365013738251|-0.7811398977612599|1|0|True|1|1
22355|2-[(2-bromo-4-ethoxyphenyl)diazenyl]propanedinitrile|CCOc1ccc(N=NC(C#N)C#N)c(Br)c1|17|293.124|3.347260000000002|81.53|5|0|0.2727272727272727|4|1|1|17|0|0.7980475530470197|0.4432781880563852|3.142827301971489|-0.7589047476054644|1|0|True|1|1
22356|2-[(3,5-dibromophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1cc(Br)cc(Br)c1|15|327.967|3.7110600000000007|72.3|4|0|0.1111111111111111|2|1|1|15|0|0.7764844021211764|0.3897391734976361|3.4455920306238053|-0.3905526811342066|1|0|True|1|1
22357|2-[(4-bromo-2-chlorophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc(Br)cc1Cl|15|283.516|3.601960000000001|72.3|4|0|0.1111111111111111|2|1|1|15|0|0.7777863872513215|0.3719133539236253|3.226431055014048|-1.0272552748410064|1|0|True|1|1
22358|2-[(4-bromo-3-chlorophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc(Br)c(Cl)c1|15|283.516|3.601960000000001|72.3|4|0|0.1111111111111111|2|1|1|15|0|0.7777863872513215|0.3719133539236253|3.2805593852204264|-1.0252301544476734|1|0|True|1|1
22359|2-[(2,4,6-tribromophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1c(Br)cc(Br)cc1Br|16|406.863|4.473560000000001|72.3|4|0|0.1111111111111111|2|1|1|16|0|0.6793145922668283|0.4173219090120021|3.520079781251731|-0.2170189827167312|1|0|True|1|1
22360|2-[(3-nitrophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1cccc([N+](=O)[O-])c1|16|215.17200000000005|2.09426|115.44|6|0|0.1111111111111111|3|1|1|16|0|0.4355149653498675|0.3373627635498568|3.093927146677004|-1.2089952179384376|1|0|True|1|1
22361|2-[(2-methyl-4-nitrophenyl)diazenyl]propanedinitrile|Cc1cc([N+](=O)[O-])ccc1N=NC(C#N)C#N|17|229.199|2.40268|115.44|6|0|0.2|3|1|1|17|0|0.4489692675268795|0.3437143335507067|3.107872936355607|-1.252631474916812|1|0|True|1|1
22362|2-[(3-methyl-4-nitrophenyl)diazenyl]propanedinitrile|Cc1cc(N=NC(C#N)C#N)ccc1[N+](=O)[O-]|17|229.199|2.40268|115.44|6|0|0.2|3|1|1|17|0|0.4489692675268795|0.3437143335507067|3.149507718964302|-1.222238898085165|1|0|True|1|1
22363|2-[(4-ethoxy-2-nitrophenyl)diazenyl]propanedinitrile|CCOc1ccc(N=NC(C#N)C#N)c([N+](=O)[O-])c1|19|259.225|2.492960000000001|124.67000000000002|7|0|0.2727272727272727|5|1|1|19|0|0.4558486087994324|0.3334822739509596|3.0443708370156424|-1.2312461008694109|1|0|True|1|1
22364|2-[(3-chloro-4-nitrophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc([N+](=O)[O-])c(Cl)c1|17|249.617|2.747660000000001|115.44|6|0|0.1111111111111111|3|1|1|17|0|0.4649467885318007|0.3523993210910205|3.220354876154937|-1.3710409406257649|1|0|True|1|1
22365|2-[(4-chloro-2-nitrophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc(Cl)cc1[N+](=O)[O-]|17|249.617|2.7476600000000007|115.44|6|0|0.1111111111111111|3|1|1|17|0|0.4649467885318007|0.3523993210910205|3.1594980199676472|-1.3483402433170004|1|0|True|1|1
22366|2-(naphthalen-1-yldiazenyl)propanedinitrile|N#CC(C#N)N=Nc1cccc2ccccc12|17|220.23500000000004|3.339260000000001|72.3|4|0|0.0769230769230769|2|2|2|17|0|0.7277680512987111|0.4909361805605513|2.7559692506003675|-0.5224124436880824|1|0|True|1|1
22372|N-(9H-fluoren-2-yl)-N-oxidoacetamide|CC(=O)N([O-])c1ccc2c(c1)Cc1ccccc1-2|18|238.266|3.108500000000002|43.370000000000005|2|0|0.1333333333333333|1|3|2|18|0|0.6112222162377399|0.2961188680255653|2.650596421467029|-0.4409350657536499|1|0|False|1|1
22373|4-chloro-6-methyl-N-phenyl-1,3,5-triazin-2-amine|Cc1nc(Cl)nc(Nc2ccccc2)n1|15|220.66300000000004|2.57702|50.7|4|1|0.1|2|2|2|15|0|0.8453452947384062|0.5484807383798918|1.927254764599981|-1.563513615552107|1|0|False|1|1
22375|2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid|Cn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C|17|238.203|-1.4816999999999998|99.12|7|1|0.3333333333333333|2|2|2|17|0|0.6873471058074695|0.4615427462894192|2.3672727356867096|-1.2268107998324589|1|0|False|1|1
22377|2-[(4-methoxyphenyl)-phenylmethoxy]ethyl-dimethylazanium;chloride|COc1ccc(C(OCC[NH+](C)C)c2ccccc2)cc1|21|286.395|1.9457|22.9|2|1|0.3333333333333333|7|2|2|21|2|0.8405008062927919|0.3966542314764119|3.1917666913515275|-0.1773165052197094|1|0|False|1|1
22378|butyl-[2-(2-chloro-6-methylanilino)-2-oxoethyl]azanium;chloride|CCCC[NH2+]CC(=O)Nc1c(C)cccc1Cl|17|255.769|1.95042|45.71|1|2|0.4615384615384615|6|1|1|17|0|0.7502509602998338|0.2721056586512519|3.1130138813495583|-1.2222457249022234|1|0|False|1|1
22379|2-(butylamino)-N-(2-chloro-6-methylphenyl)acetamide|CCCCNCC(=O)Nc1c(C)cccc1Cl|17|254.761|2.9766200000000014|41.13|2|2|0.4615384615384615|6|1|1|17|0|0.7666604541986853|0.3208481654546745|1.8351523428880192|-1.7213018475814943|1|0|False|1|1
22381|7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-9-ium;chloride|COc1ccc2c(c1)[NH2+]C1=C2CCN=C1C|16|215.27599999999995|1.4794|38.2|2|1|0.3076923076923077|1|3|1|16|0|0.7079183064721329|0.2312309876697212|3.792408007120908|0.2168569639904437|1|0|False|1|1
22382|7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-9-ium;chloride|COc1ccc2c(c1)[NH2+]c1c-2ccnc1C|16|213.26|1.90562|38.73|2|1|0.1538461538461538|1|3|2|16|0|0.6269741830002544|0.3295663953385735|3.4386056659837845|-0.2088177043954312|1|0|False|1|1
22389|[3-(diethylcarbamoyloxy)phenyl]-trimethylazanium|CCN(CC)C(=O)Oc1cccc([N+](C)(C)C)c1|18|251.35|2.7239000000000013|29.540000000000003|2|0|0.5|4|1|1|18|0|0.7700365790969618|0.2353039155720559|2.6102308106073|-0.3785099038116556|1|0|False|1|1
22390|4,4-diphenyl-6-piperidin-1-ium-1-ylhexan-3-one;bromide|CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1|25|336.499|3.410700000000001|21.51|1|1|0.4347826086956521|7|3|2|25|0|0.8219932641610517|0.3490714759530694|3.3476742077256416|-0.033404059713716|1|0|False|1|1
22391|4,4-diphenyl-6-piperidin-1-ylhexan-3-one|CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1|25|335.49100000000004|4.827800000000004|20.31|2|0|0.4347826086956521|7|3|2|25|0|0.722278939716142|0.347269268886744|2.176209929538077|-0.3924540042839159|1|0|False|1|1
22394|(6-amino-10-methylacridin-10-ium-3-yl)azanium;dichloride|C[n+]1c2cc(N)ccc2cc2ccc([NH3+])cc21|17|225.295|1.2730999999999997|57.54|1|2|0.0714285714285714|0|3|3|17|0|0.3377490118544524|0.3238178628352282|3.447608889532863|0.2165831959781705|1|0|True|1|1
22396|2-(2-ethoxycarbonyl-4-phenylbutanoyl)oxyethyl-diethylazanium;bromide|CCOC(=O)C(CCc1ccccc1)C(=O)OCC[NH+](CC)CC|24|336.45200000000017|1.2664000000000006|57.040000000000006|4|1|0.5789473684210527|11|1|1|24|2|0.4883091079086989|0.3858479592475679|3.578720949536242|-0.0753082181487083|1|0|False|1|1
22398|butyl-[(5-ethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium;chloride|CCCC[NH2+]CC1COc2cccc(OCC)c2O1|19|266.361|1.5886|44.3|3|1|0.6|7|2|1|19|2|0.7622456796254|0.3928248946644256|3.757672294164156|-0.0111476228624|1|0|False|1|1
22399|4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide|O=C(Nc1ccccc1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O|30|436.2980000000001|7.519900000000004|74.05|4|2|0.0|4|4|4|30|0|0.3248153556986449|0.7879633733704868|2.3894913851532174|-1.0319574488478034|0|1|True|1|1
22400|N'-(2-bromo-4,5-dimethoxyphenyl)-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine|CCN(CC)CCN(CCN(CC)CC)c1cc(OC)c(OC)cc1Br|26|430.4310000000001|3.9563000000000015|28.180000000000003|5|0|0.7|13|1|1|26|0|0.4726078198917143|0.3101024642985728|2.5213001286835954|-0.5739680564294076|1|0|True|1|1
22401|6,6-dimethyl-1-(4-methylsulfanylphenyl)-1,3,5-triazine-2,4-diamine|CSc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1|18|263.36999999999995|1.594|80.0|6|2|0.3333333333333333|2|2|1|18|0|0.7941237763059726|0.4178120944375318|2.745332537451884|-0.7052984542794779|1|0|False|1|1
22413|benzo[c]fluoren-7-one|O=C1c2ccccc2-c2c1ccc1ccccc21|18|230.266|4.051200000000002|17.07|1|0|0.0|0|4|3|18|0|0.4450950673461231|0.2085831185524083|1.6657689818699986|0.2620133835619278|1|0|False|1|1
22415|4-[2,3-diethyl-3-(4-hydroxyphenyl)oxiran-2-yl]phenol|CCC1(c2ccc(O)cc2)OC1(CC)c1ccc(O)cc1|21|284.355|4.038800000000003|52.99|3|2|0.3333333333333333|4|3|2|21|4|0.8330948989455719|0.5948294233785782|3.584611511582472|0.6376725571318382|1|0|False|1|1
22416|4-[(4-aminophenyl)diazenyl]naphthalen-1-amine|Nc1ccc(N=Nc2ccc(N)c3ccccc23)cc1|20|262.31600000000003|4.419600000000002|76.75999999999999|4|2|0.0|2|3|3|20|0|0.5294179519236576|0.6851831764363856|2.26514974764608|-0.6481019283517301|1|0|True|1|1
22417|3-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile|Cc1cc(N(CCO)CCC#N)ccc1N=Nc1ccc([N+](=O)[O-])cc1|26|353.3820000000001|4.031000000000003|115.12|7|1|0.2777777777777778|8|2|2|26|0|0.4368272685736444|0.6228239093404251|2.6940138941001184|-1.6178290926355312|1|0|True|1|1
22419|5-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-hydroxybenzoic acid|O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O|22|302.242|2.9096000000000006|139.78|6|4|0.0|4|2|2|22|0|0.6399634717122534|0.4442437127461681|2.4387464341098344|-0.0982400312888091|1|0|True|1|1
22427|2-[(2-nitrophenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccccc1[N+](=O)[O-]|16|215.17200000000005|2.09426|115.44|6|0|0.1111111111111111|3|1|1|16|0|0.4355149653498675|0.3373627635498568|3.0884988249986813|-1.0093034400061878|1|0|True|1|1
22428|2-[(4-methyl-2-nitrophenyl)diazenyl]propanedinitrile|Cc1ccc(N=NC(C#N)C#N)c([N+](=O)[O-])c1|17|229.199|2.402680000000001|115.44|6|0|0.2|3|1|1|17|0|0.4489692675268795|0.3437143335507067|3.145287652074669|-1.1711297868262238|1|0|True|1|1
22432|4-[3-amino-3-(4-aminophenyl)propyl]aniline|Nc1ccc(CCC(N)c2ccc(N)cc2)cc1|18|241.33800000000005|2.483600000000001|78.06|3|3|0.2|4|2|2|18|2|0.719500657288172|0.5352782713934295|2.3723031122958886|0.0381916235609333|0|0|True|1|1
22453|2-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethyl-dimethylazanium;chloride|C[NH+](C)CCc1cc(-c2ccc(Cl)cc2)no1|17|251.737|1.6820000000000004|30.47|2|1|0.3076923076923077|4|2|2|17|0|0.8964428940156254|0.393477129944274|3.154713697225172|-1.3155340254244647|1|0|False|1|1
22454|2-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-N,N-dimethylethanamine|CN(C)CCc1cc(-c2ccc(Cl)cc2)no1|17|250.729|3.0991000000000017|29.270000000000003|3|0|0.3076923076923077|4|2|2|17|0|0.8351366163406665|0.4071954665027539|2.073513697225172|-1.53233485716623|1|0|False|1|1
22462|(6aR,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol|CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21|23|314.46900000000005|5.735800000000006|29.46|2|1|0.6190476190476191|4|3|1|23|4|0.5673159936374234|0.3020609866927928|3.4387958852779814|2.3055515111304827|0|0|False|1|1
22463|6-[(6-hydroxynaphthalen-2-yl)disulfanyl]naphthalen-2-ol|Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1|24|350.46400000000006|6.203600000000004|40.46|4|2|0.0|3|4|4|24|0|0.4313629646538777|0.6360999202406156|2.321721836099698|0.12945380826835|0|0|False|1|1
22477|5,5-bis(chloromethyl)-2-phenyl-1,3-dioxane|ClCC1(CCl)COC(c2ccccc2)OC1|16|261.1480000000001|3.196000000000001|18.46|2|0|0.5|3|2|1|16|0|0.7777548524135912|0.2037897575289139|2.7839805823717434|0.2693848273391186|1|0|False|1|1
22483|[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;chloride;hydrate|CC[NH+](CC)CC(=O)Nc1c(C)cccc1C|17|235.351|1.16664|33.54|1|2|0.5|5|1|1|17|0|0.7889166894215319|0.2404075706655522|3.230074274148249|-0.8546366957798117|1|0|False|1|1
22487|(9-ethylcarbazol-3-yl)azanium;chloride|CCn1c2ccccc2c2cc([NH3+])ccc21|16|211.288|2.6878|32.57|1|1|0.1428571428571428|1|3|3|16|0|0.6416875189059819|0.2917682113979718|2.6763688766861247|-0.7439613998229812|1|0|False|1|1
22492|11-chloro-1,4-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline|Cc1ccc(C)c2c(Cl)c3c(nc12)CCCCC3|18|259.78|4.773940000000003|12.89|1|0|0.4375|0|3|2|18|0|0.6210289606480895|0.1843282478933534|2.3546226658109184|-0.707765241010111|1|0|False|1|1
22493|7-chloro-1,2,3,4-tetrahydroacridin-9-amine|Nc1c2c(nc3ccc(Cl)cc13)CCCC2|16|232.7139999999999|3.349200000000001|38.91|2|1|0.3076923076923077|0|3|2|16|0|0.7567011703049467|0.3275572584741851|2.159455833207863|-1.0604736364393563|1|0|False|1|1
22494|5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxamide|NC(=O)c1cc2cc(CN3CCCCC3)ccc2o1|19|258.3209999999999|2.5176000000000007|59.470000000000006|3|1|0.4|3|3|2|19|0|0.9198516824740128|0.549691842323553|2.059039992475567|-1.1299295004649528|1|0|False|1|1
22501|3,5-dioxo-1,2-diphenylpyrazolidine-4-carboxamide|NC(=O)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O|22|295.29800000000006|1.0828999999999995|83.71000000000001|3|1|0.0625|3|3|2|22|0|0.8600506727338635|0.5712849125590315|2.383144448998172|-0.2512968790802772|1|0|True|1|1
22503|1,2,4-trichloro-5-methoxybenzene|COc1cc(Cl)c(Cl)cc1Cl|11|211.475|3.655400000000001|9.23|1|0|0.1428571428571428|1|1|1|11|0|0.6443589423540304|0.1183885043057739|1.6317669145465672|-0.956986394158418|1|0|False|1|1
22514|1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol|C[N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1|22|302.4820000000001|4.085000000000004|20.23|1|1|0.7|5|3|1|22|2|0.8124621926440146|0.2346348431795594|3.225884120413808|0.1264265748368136|1|0|False|1|1
22526|2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine|Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1|29|382.5310000000001|5.308240000000004|12.05|2|0|0.1923076923076923|4|4|4|29|0|0.4357934712440574|0.305342651894441|2.6616855594199134|-1.0308348415420827|0|0|True|1|1
22528|2-(2-benzylphenoxy)ethyl-dimethylazanium;chloride|C[NH+](C)CCOc1ccccc1Cc1ccccc1|19|256.369|1.8007000000000006|13.670000000000002|1|1|0.2941176470588235|6|2|2|19|0|0.8318707369654597|0.2866716304184208|2.6515345379301127|-0.2443777429001052|1|0|False|1|1
22529|5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-1,5-disulfonic acid|CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1|21|276.38300000000004|3.677500000000003|8.17|2|0|0.2631578947368421|2|4|3|21|0|0.6929793412587733|0.2432308045109951|1.971898211002889|-0.6769730342551762|1|0|True|1|1
22530|5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole|CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1|21|276.38300000000004|3.677500000000003|8.17|2|0|0.2631578947368421|2|4|3|21|0|0.6929793412587733|0.2432308045109951|1.971898211002889|-0.6769730342551762|1|0|True|1|1
22536|2,2-dichloro-N-[3-hydroxy-1-(4-nitrophenyl)-1-oxopropan-2-yl]acetamide|O=C(NC(CO)C(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl|20|321.116|1.0582999999999998|109.54000000000002|5|2|0.2727272727272727|6|1|1|20|2|0.3522604850851351|0.528056476023411|2.7766092872106505|-0.4402301580150449|1|0|False|1|1
22543|15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one;hydrochloride|CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3|26|353.37400000000014|2.557300000000001|57.23|6|0|0.35|0|5|2|26|0|0.7255405701177435|0.4700455836025584|3.1888708194923314|0.793086396680454|1|0|False|1|1
22548|2-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol|COc1ccc(C(C)(O)C(C)C)c(OC)c1|16|224.3|2.5673000000000004|38.69|3|1|0.5384615384615384|4|1|1|16|2|0.8538925740074971|0.3567496200400922|2.633821875938022|0.1901540518273062|1|0|False|1|1
22550|2-(1-methyl-6-phenacylpiperidin-1-ium-2-yl)-1-phenylethanone;chloride|C[NH+]1C(CC(=O)c2ccccc2)CCCC1CC(=O)c1ccccc1|25|336.455|2.9682000000000013|38.58|2|1|0.3636363636363636|6|3|2|25|4|0.8238505779368656|0.4798491064260065|3.680471050403866|-0.0339026661017959|1|0|False|1|1
22551|2-(1-methyl-6-phenacylpiperidin-2-yl)-1-phenylethanone|CN1C(CC(=O)c2ccccc2)CCCC1CC(=O)c1ccccc1|25|335.447|4.385300000000004|37.38|3|0|0.3636363636363636|6|3|2|25|4|0.7350257483282335|0.4915069851819839|2.84862297348079|0.128954565621164|1|0|False|1|1
22554|2-[2-[(3,4-dichlorobenzoyl)amino]phenoxy]acetic acid|O=C(O)COc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1|22|340.16200000000003|3.709100000000002|75.63|3|2|0.0666666666666666|5|2|2|22|0|0.8700466641716282|0.6778215706184642|1.69106055769117|-1.6964498150806235|1|0|False|1|1
22555|2,2-diethoxy-1-phenylethanone|CCOC(OCC)C(=O)c1ccccc1|15|208.25700000000003|2.2684000000000006|35.53|3|0|0.4166666666666667|6|1|1|15|0|0.5311090943050285|0.2965500949155009|2.1284550968258955|-0.2094649542836532|1|0|False|1|1
22557|benzyl-(N,N'-dicyclohexylcarbamimidoyl)azanium;chloride|c1ccc(C[NH2+]C(=NC2CCCCC2)NC2CCCCC2)cc1|23|314.49700000000007|3.361000000000001|41.0|1|2|0.65|4|3|1|23|0|0.6491833109003962|0.2767877832663952|3.0396715455490844|-0.2753695292476782|1|0|False|1|1
22558|2-benzyl-1,3-dicyclohexylguanidine|c1ccc(CN=C(NC2CCCCC2)NC2CCCCC2)cc1|23|313.48900000000003|4.387200000000004|36.42|1|2|0.65|4|3|1|23|0|0.638797303936293|0.2690484430915524|2.2177076659504227|-0.4064761677233303|1|0|False|1|1
22564|4-(dimethylamino)-2,2-diphenylpentanamide;hydrochloride|CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C|22|296.4140000000001|2.7982000000000014|46.330000000000005|2|1|0.3157894736842105|6|2|2|22|2|0.8907173395914678|0.4820707911793517|2.64391495269628|-0.332186944751668|1|0|False|1|1
22565|4-(dimethylamino)-2,2-diphenylpentanamide|CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C|22|296.4140000000001|2.7982000000000014|46.330000000000005|2|1|0.3157894736842105|6|2|2|22|2|0.8907173395914678|0.4820707911793517|2.64391495269628|-0.332186944751668|1|0|False|1|1
22569|9-azatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene|c1ccc2c(c1)CCNCc1ccccc1-2|16|209.292|2.9993000000000007|12.03|1|1|0.2|0|3|2|16|0|0.7029996523400918|0.2040964708450898|1.890531167656024|-0.0901481921147562|1|0|False|1|1
22570|1,2-dimethyl-4-(1-phenylethyl)benzene|Cc1ccc(C(C)c2ccccc2)cc1C|16|210.32|4.455240000000003|0.0|0|0|0.25|2|2|2|16|2|0.6863881853669834|0.257735450319968|2.0547038539599995|-0.4059613231860249|1|0|False|1|1
22573|3-amino-2-hydroxy-5-sulfobenzoic acid|Nc1cc(S(=O)(=O)O)cc(C(=O)O)c1O|15|233.201|-0.0807000000000002|137.92000000000002|5|4|0.0|2|1|1|15|0|0.3180497990027141|0.2609914093120357|2.298833928520516|-0.1846050275472333|1|0|False|1|1
22574|5-amino-2-hydroxy-3-sulfobenzoic acid|Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1|15|233.201|-0.0807|137.92|5|4|0.0|2|1|1|15|0|0.3180497990027141|0.2609914093120357|2.341727855646022|-0.07630800909688|1|0|False|1|1
22576|N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine;hydrochloride|CN(C)CCC=C1c2ccccc2C=Cc2ccccc21|21|275.39500000000004|4.553800000000004|3.24|1|0|0.2|3|3|2|21|0|0.6773504085567709|0.3313023200401495|2.349325839852094|0.0682529238596142|1|0|False|1|1
22580|adamantane;2-hydroxy-5-sulfobenzoic acid|O=C(O)c1cc(S(=O)(=O)O)ccc1O|14|218.186|0.3371|111.9|4|3|0.0|2|1|1|14|0|0.6167337404257873|0.3440008386135563|1.901442124153677|-0.3755173015288428|1|0|False|1|1
22586|4-(4-amino-3-methylanilino)phenol|Cc1cc(Nc2ccc(O)cc2)ccc1N|16|214.268|3.02642|58.28|3|3|0.0769230769230769|2|2|2|16|0|0.5316753458925991|0.4460190186376467|1.76653001380987|-0.5864446017157875|1|0|False|1|1
22597|hexoxy(phenyl)diazene|CCCCCCON=Nc1ccccc1|15|206.289|4.282200000000003|33.95|3|0|0.5|7|1|1|15|0|0.3721429546770808|0.295801032785069|2.3994061957269928|-0.3636067490665067|1|0|True|1|1
22598|2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-methylanilino]ethanol|CN(CCO)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1|24|369.2080000000001|4.745500000000003|91.33|6|1|0.2|6|2|2|24|0|0.4520559652490469|0.7723468492311225|2.6863167200739344|-1.4350133739136837|1|0|True|1|1
22599|4-(bromomethyl)benzoic acid|O=C(O)c1ccc(CBr)cc1|11|215.046|2.2797|37.3|1|1|0.125|2|1|1|11|0|0.7680065556951089|0.2083739254596509|1.63805879783569|-0.1905129688245454|1|0|False|1|1
22602|N',N'-dimethyl-N-(2-nitroacridin-9-yl)propane-1,3-diamine|CN(C)CCCNc1c2ccccc2nc2ccc([N+](=O)[O-])cc12|24|324.38400000000007|3.6598000000000015|71.3|5|1|0.2777777777777778|6|3|3|24|0|0.3241605091955102|0.8777975763877909|2.1612966048949964|-1.302166056117317|1|0|True|1|1
22603|dimethyl-[3-[(2-nitroacridin-9-yl)azaniumyl]propyl]azanium;dichloride|C[NH+](C)CCC[NH2+]c1c2ccccc2nc2ccc([N+](=O)[O-])cc12|24|326.4000000000001|1.0257000000000018|77.08|3|2|0.2777777777777778|6|3|3|24|0|0.3073073264207421|0.7172724394681798|3.804993889962869|-0.7018426393720251|1|0|True|1|1
22604|N',N'-dimethyl-N-(3-nitroacridin-9-yl)propane-1,3-diamine|CN(C)CCCNc1c2ccccc2nc2cc([N+](=O)[O-])ccc12|24|324.38400000000007|3.6598000000000015|71.3|5|1|0.2777777777777778|6|3|3|24|0|0.3241605091955102|0.8777975763877909|2.1824832564787062|-1.2513559028252752|1|0|True|1|1
22606|2-[4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]acetic acid|Cc1ccc(OCC(=O)O)c(NC(=O)c2cccc(C(F)(F)F)c2)c1|25|353.29600000000005|3.7295200000000017|75.63|3|2|0.1764705882352941|5|2|2|25|0|0.8588318414994838|0.6869532413808961|1.8864982950001727|-1.6663108505598607|1|0|False|1|1
22607|2-[2-[(3,4-dichlorobenzoyl)amino]-5-methoxyphenoxy]acetic acid|COc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c(OCC(=O)O)c1|24|370.18800000000016|3.7177000000000016|84.86|4|2|0.125|6|2|2|24|0|0.809772232633735|0.8128085004303577|1.8143174193746336|-1.5159189460136882|1|0|False|1|1
22608|2-(2-benzamido-4-chlorophenoxy)acetic acid|O=C(O)COc1ccc(Cl)cc1NC(=O)c1ccccc1|21|305.717|3.0557000000000016|75.63|3|2|0.0666666666666666|5|2|2|21|0|0.8899155481025182|0.652502068474834|1.58641545876333|-1.491126463671081|1|0|False|1|1
22609|2-[4-chloro-2-[(4-chlorobenzoyl)amino]phenoxy]acetic acid|O=C(O)COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)cc1|22|340.16200000000003|3.709100000000002|75.63|3|2|0.0666666666666666|5|2|2|22|0|0.8700466641716282|0.6778215706184642|1.660717052016519|-1.4563909138414417|1|0|False|1|1
22610|2-[2-[(4-chlorobenzoyl)amino]-4-methylphenoxy]acetic acid|Cc1ccc(OCC(=O)O)c(NC(=O)c2ccc(Cl)cc2)c1|22|319.744|3.3641200000000007|75.63|3|2|0.125|5|2|2|22|0|0.8856687765382251|0.663398896905399|1.6511064593305154|-1.5762221338213414|1|0|False|1|1
22611|1,2-dichloro-3-nitronaphthalene|O=[N+]([O-])c1cc2ccccc2c(Cl)c1Cl|15|242.061|4.054800000000001|43.14|2|0|0.0|1|2|2|15|0|0.5586210134936201|0.2978412372617796|2.148075707922116|-0.7794945527467532|1|0|False|1|1
22613|1-(4-chlorophenyl)-4-nitrobenzene|O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)cc1|16|233.654|3.915200000000002|43.14|2|0|0.0|2|2|2|16|0|0.5829362199245534|0.3170066862987161|1.455419244579101|-1.2489794805149377|1|0|False|1|1
22619|N,N-diethyl-N'-phenyl-N'-propan-2-ylethane-1,2-diamine|CCN(CC)CCN(c1ccccc1)C(C)C|17|234.38700000000003|3.2432000000000016|6.48|2|0|0.6|7|1|1|17|0|0.7143745893688492|0.1480103355171781|2.1104227193200984|-1.272332325665671|1|0|False|1|1
22621|[3-(dimethylcarbamoyloxy)phenyl]-diethyl-methylazanium;iodide|CC[N+](C)(CC)c1cccc(OC(=O)N(C)C)c1|18|251.35|2.7239000000000013|29.54|2|0|0.5|4|1|1|18|0|0.7700365790969617|0.2353039155720559|2.896673118299608|-0.2037395892398777|1|0|False|1|1
22622|[3-(dimethylcarbamoyloxy)phenyl]-diethyl-methylazanium|CC[N+](C)(CC)c1cccc(OC(=O)N(C)C)c1|18|251.35|2.7239000000000013|29.54|2|0|0.5|4|1|1|18|0|0.7700365790969617|0.2353039155720559|2.896673118299608|-0.2037395892398777|1|0|False|1|1
22623|4-[(4-phenyldiazenylphenyl)diazenyl]phenol|Oc1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)cc1|23|302.33700000000005|6.223000000000004|69.67|5|1|0.0|4|3|3|23|0|0.5705537284377015|0.8270081468690987|2.20739322962973|-0.164895557968613|0|0|True|1|1
22625|4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]phenol|Oc1ccc(N=Nc2ccc(N=Nc3ccccc3)c3ccccc23)cc1|27|352.3970000000001|7.376200000000004|69.67|5|1|0.0|4|4|4|27|0|0.382439205505067|0.7598199381819515|2.414681971820702|-0.347043019716737|0|0|True|1|1
22626|4-[[4-(dimethylamino)phenyl]diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1|20|268.364|4.234000000000004|31.200000000000003|4|0|0.25|4|2|2|20|0|0.7767764355412546|0.4919185525263014|2.1052417013435267|-0.7451679388175448|1|0|True|1|1
22628|1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid|Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O|22|382.19100000000014|2.0534000000000003|114.53|5|2|0.0|1|3|2|22|0|0.4918889023503431|0.6288859605700593|2.403943696169808|-0.0516227931958045|1|0|True|1|1
22630|(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone|COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1|21|299.75699999999995|4.300220000000003|31.23|3|0|0.1176470588235294|2|3|3|21|0|0.7062202405006295|0.4229971464682545|1.9540050285156096|-1.1307785716752048|1|0|False|1|1
22633|2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide|COc1ccc2c(c1)c(CC(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1|25|356.809|3.3280200000000013|74.32|4|1|0.1578947368421052|4|3|3|25|0|0.7787406054242624|0.8452818666758342|2.135508092363933|-0.8930157828468599|1|0|False|1|1
22637|5-(diethylamino)-4-methyl-2-nitrosophenol|CCN(CC)c1cc(O)c(N=O)cc1C|15|208.261|2.944720000000001|52.9|4|1|0.4545454545454545|4|1|1|15|0|0.7737837621155421|0.4428326857599355|2.7646019649577624|-0.8497817778789801|1|0|False|1|1
22640|5-[(4-aminobenzoyl)amino]-2-hydroxy-3-methylbenzoic acid|Cc1cc(NC(=O)c2ccc(N)cc2)cc(C(=O)O)c1O|21|286.28700000000003|2.2333199999999995|112.65|4|4|0.0666666666666666|3|2|2|21|0|0.5102580065618612|0.4548691188692927|1.8778760090961373|-0.8511535069205858|1|0|False|1|1
22643|6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)CC(C)[NH2+]C2|15|208.28099999999995|0.7117999999999999|35.07|2|1|0.5|2|2|1|15|2|0.7766422783187432|0.2372937290460589|3.743175750162836|0.3431431942029599|1|0|False|1|1
22644|6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline|COc1cc2c(cc1OC)CC(C)NC2|15|207.273|1.738|30.49|3|1|0.5|2|2|1|15|2|0.8009125516372723|0.2867724998763296|2.698143882030968|1.0521920909978266|1|0|False|1|1
22646|6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C)N(C)CC2|16|221.29999999999995|2.2527|21.700000000000003|3|0|0.5384615384615384|2|2|1|16|2|0.764261472848758|0.2275973814939911|2.554890707106852|0.7222373742191937|1|0|False|1|1
22647|9,9-dimethyl-10H-acridine|CC1(C)c2ccccc2Nc2ccccc21|16|209.292|4.069500000000002|12.03|1|1|0.2|0|3|2|16|0|0.6893011252705109|0.2051052630247547|2.007006669328266|0.341162392266675|1|0|False|1|1
22648|1,2-bis(2-methoxyphenyl)guanidine|COc1ccccc1N=C(N)Nc1ccccc1OC|20|271.32000000000005|2.762100000000001|68.87|3|2|0.1333333333333333|4|2|2|20|0|0.662427621008235|0.6093968631685298|1.9570089128003456|-0.9560020386209548|1|0|False|1|1
22650|4-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid|CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1|20|269.304|3.866200000000002|65.26|4|1|0.1333333333333333|4|2|2|20|0|0.8567737656666877|0.6974352519652925|2.1048369492375905|-0.7485475583808399|1|0|True|1|1
22651|6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(C)=[NH+]CC2|15|206.265|0.1495|32.43|2|1|0.4166666666666667|2|2|1|15|0|0.7467849167447549|0.2292481162542419|3.2805078440786417|0.3434508004734933|1|0|False|1|1
22652|6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline|COc1cc2c(cc1OC)C(C)=NCC2|15|205.25699999999995|2.0689|30.82|3|0|0.4166666666666667|2|2|1|15|0|0.7396268722583489|0.2419200724286836|2.3312452067160034|0.6773871539378932|1|0|False|1|1
22653|5-(3,4,5-trimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|COc1cc(C2=[NH+]CCc3cc4c(cc32)OCO4)cc(OC)c1OC|25|342.3710000000001|0.9151999999999996|60.12000000000002|5|1|0.3157894736842105|4|4|2|25|0|0.8952269190342521|0.742456575706531|3.1635762361766417|0.423283678383496|1|0|False|1|1
22654|5-(3,4,5-trimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline|COc1cc(C2=NCCc3cc4c(cc32)OCO4)cc(OC)c1OC|25|341.3630000000001|2.834600000000001|58.510000000000005|6|0|0.3157894736842105|4|4|2|25|0|0.8558009810152438|0.5969331198719668|2.48459354386895|0.604230831838896|1|0|False|1|1
22656|dibenzyl(2-hydroxyethyl)azanium;chloride|OCC[NH+](Cc1ccccc1)Cc1ccccc1|18|242.342|1.2639999999999998|24.67|1|2|0.25|6|2|2|18|0|0.7830763744396555|0.321544831850243|3.0266055566160084|0.0591145808029389|1|0|False|1|1
22657|2-(dibenzylamino)ethanol|OCCN(Cc1ccccc1)Cc1ccccc1|18|241.334|2.6811000000000007|23.47|2|1|0.25|6|2|2|18|0|0.8402010221226109|0.3842605801759955|1.5447692721457609|-0.8784334920937279|1|0|False|1|1
22658|2-(4-nitrophenyl)aniline|Nc1ccccc1-c1ccc([N+](=O)[O-])cc1|16|214.224|2.844000000000001|69.16|3|1|0.0|2|2|2|16|0|0.4744096606875154|0.497753603193881|1.6639977061175628|-0.8799550912916998|1|0|False|1|1
22661|6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CCOc1cc2c(cc1OC)C[NH2+]CC2|15|208.28099999999992|0.7133999999999997|35.07|2|1|0.5|3|2|1|15|0|0.793823635740954|0.2563046264377202|3.312366034725205|-0.2342472881499732|1|0|False|1|1
22662|6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline|CCOc1cc2c(cc1OC)CNCC2|15|207.273|1.7395999999999998|30.49|3|1|0.5|3|2|1|15|0|0.8185900933832737|0.3097447862811651|2.089022922023952|-0.1312257495295733|1|0|False|1|1
22663|1,2-bis(4-methoxyphenyl)ethyl-ethylazanium;chloride|CC[NH2+]C(Cc1ccc(OC)cc1)c1ccc(OC)cc1|21|286.395|2.570900000000001|35.07|2|1|0.3333333333333333|7|2|2|21|2|0.848783624311262|0.4420297567117452|3.037372845197682|-0.1209141391048809|1|0|False|1|1
22664|N-ethyl-1,2-bis(4-methoxyphenyl)ethanamine|CCNC(Cc1ccc(OC)cc1)c1ccc(OC)cc1|21|285.387|3.597100000000003|30.49|3|1|0.3333333333333333|7|2|2|21|2|0.8429144601790516|0.5267651631834992|2.1107074605822973|-0.2783236872667571|1|0|False|1|1
22667|6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(C)C(C)C2|16|221.29999999999995|2.0802|21.700000000000003|3|0|0.5384615384615384|2|2|1|16|2|0.7629018786455855|0.2270413121897675|2.5877407071068514|0.2991717920204|1|0|False|1|1
22668|6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C[N+](C)(C)CC2|16|222.308|1.8363|18.46|2|0|0.5384615384615384|2|2|1|16|0|0.7108211813160583|0.1784328208896419|2.6091984753483324|0.7241340545787125|1|0|False|1|1
22669|6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium|COc1cc2c(cc1OC)C[N+](C)(C)CC2|16|222.308|1.8363|18.46|2|0|0.5384615384615384|2|2|1|16|0|0.7108211813160583|0.1784328208896419|2.6091984753483324|0.7241340545787125|1|0|False|1|1
22670|6,7-dimethoxy-2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C[N+](C)(C)C(C)C2|17|236.33499999999995|2.2248|18.46|2|0|0.5714285714285714|2|2|1|17|2|0.7330943513736221|0.1821538865697018|3.261603766472289|0.7446152032911412|1|0|False|1|1
22671|6,7-dimethoxy-2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium|COc1cc2c(cc1OC)C[N+](C)(C)C(C)C2|17|236.33499999999995|2.2248|18.46|2|0|0.5714285714285714|2|2|1|17|2|0.7330943513736221|0.1821538865697018|3.261603766472289|0.7446152032911412|1|0|False|1|1
22672|6,7-dimethoxy-2-pentyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CCCCC[NH+]1CCc2cc(OC)c(OC)cc2C1|19|264.389|1.8349999999999995|22.9|2|1|0.625|6|2|1|19|2|0.7923202801033842|0.2743025704031224|3.839508424700286|0.1952997970095474|1|0|False|1|1
22673|6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline|CCCCCN1CCc2cc(OC)c(OC)cc2C1|19|263.38100000000003|3.252100000000002|21.700000000000003|3|0|0.625|6|2|1|19|0|0.7353784092035761|0.2827705679619909|1.901472020447596|-0.4720321742476105|1|0|False|1|1
22674|diethyl-(2-oxo-1,2-diphenylethyl)azanium;chloride|CC[NH+](CC)C(C(=O)c1ccccc1)c1ccccc1|20|268.38|2.5353000000000003|21.51|1|1|0.2777777777777778|6|2|2|20|2|0.7988526586236843|0.3233657449104286|3.292832631492982|-0.19561919106829|1|0|False|1|1
22675|2-(diethylamino)-1,2-diphenylethanone|CCN(CC)C(C(=O)c1ccccc1)c1ccccc1|20|267.372|3.9524000000000026|20.31|2|0|0.2777777777777778|6|2|2|20|2|0.7385191582970757|0.3235543437869949|2.3036585424241576|-0.7884736321836898|1|0|False|1|1
22679|N,N'-bis(1-phenylethyl)ethane-1,2-diamine|CC(NCCNC(C)c1ccccc1)c1ccccc1|20|268.40400000000005|3.6880000000000033|24.06|2|2|0.3333333333333333|7|2|2|20|4|0.7484095562794987|0.4048626290306019|2.415147347019193|-0.5071559250497399|1|0|False|1|1
22681|1-methyl-1-[(5-nitrofuran-2-yl)methylideneamino]urea|CN(N=Cc1ccc([N+](=O)[O-])o1)C(N)=O|15|212.165|0.5322000000000001|114.97|5|1|0.1428571428571428|3|1|1|15|0|0.4465486189358619|0.4162318075381189|2.978902349573149|-1.2995209929858202|1|0|False|1|1
22683|1,2-diphenyl-2-piperidin-1-ium-1-ylethanone;chloride|O=C(c1ccccc1)C(c1ccccc1)[NH+]1CCCCC1|21|280.391|2.6794|21.51|1|1|0.3157894736842105|4|3|2|21|2|0.8544112019452906|0.3174787036575897|3.514171257108352|-0.1628203573734809|1|0|False|1|1
22684|1,2-diphenyl-2-piperidin-1-ylethanone|O=C(c1ccccc1)C(c1ccccc1)N1CCCCC1|21|279.38300000000004|4.0965000000000025|20.31|2|0|0.3157894736842105|4|3|2|21|2|0.7854259424165075|0.317291482214119|2.2071590982994174|-0.8069905814354806|1|0|False|1|1
22685|N'-(4-methylphenyl)sulfonylpyridine-3-carbohydrazide|Cc1ccc(S(=O)(=O)NNC(=O)c2cccnc2)cc1|20|291.33200000000005|1.0133200000000002|88.16000000000001|4|2|0.0769230769230769|4|2|2|20|0|0.8229915984596258|0.7012251450119558|1.878417718468361|-2.04053809781299|1|0|False|1|1
22696|1,3,5-trichloro-2,4-dinitrobenzene|O=[N+]([O-])c1c(Cl)cc(Cl)c([N+](=O)[O-])c1Cl|15|271.443|3.4632000000000005|86.28|4|0|0.0|2|1|1|15|0|0.6084806023185377|0.3654590155907911|2.655762268601487|-0.8012800032300667|1|0|False|1|1
22699|(4-decoxy-2-hydroxyphenyl)-(4-decoxyphenyl)methanone|CCCCCCCCCCOc1ccc(C(=O)c2ccc(OCCCCCCCCCC)cc2O)cc1|37|510.75900000000047|9.662199999999997|55.760000000000005|4|1|0.6060606060606061|22|2|2|37|0|0.126476510326729|0.5629313520039964|2.252354241528396|-0.081080539816554|0|0|False|1|1
22700|N,N-dimethyl-4-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline;iodide|CN(C)c1ccc(C=Cc2sc3ccc4ccccc4c3[n+]2C)cc1|25|345.49100000000004|5.1154000000000055|7.12|2|0|0.1363636363636363|3|4|4|25|0|0.467753869459482|0.2334177108967153|2.541689697715104|-0.5335967420591681|0|0|True|1|1
22701|N,N-dimethyl-4-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline|CN(C)c1ccc(C=Cc2sc3ccc4ccccc4c3[n+]2C)cc1|25|345.49100000000004|5.1154000000000055|7.12|2|0|0.1363636363636363|3|4|4|25|0|0.467753869459482|0.2334177108967153|2.541689697715104|-0.5335967420591681|0|0|True|1|1
22702|2-phenylethyl(1-phenylpropan-2-yl)azanium;chloride|CC(Cc1ccccc1)[NH2+]CCc1ccccc1|18|240.36999999999995|2.4237|16.61|0|1|0.2941176470588235|6|2|2|18|2|0.79839438198146|0.2669980893921149|3.000213997636962|-0.0884273694803555|1|0|False|1|1
22703|1-phenyl-N-(2-phenylethyl)propan-2-amine|CC(Cc1ccccc1)NCCc1ccccc1|18|239.362|3.449900000000002|12.03|1|1|0.2941176470588235|6|2|2|18|2|0.8138481500809399|0.2782713521692034|1.932450862658733|-0.3855936270993612|1|0|False|1|1
22705|2,3-dibromo-3-phenylpropanoic acid|O=C(O)C(Br)C(Br)c1ccccc1|13|307.969|2.970700000000001|37.3|1|1|0.2222222222222222|3|1|1|13|4|0.8717916187258361|0.2500901267115904|2.9243131356646224|0.1522270818580769|1|0|False|1|1
22708|4-[(6-chloro-2-methoxyacridin-9-yl)azaniumyl]butyl-diethylazanium;dichloride|CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12|27|387.95500000000015|2.949800000000001|43.17|2|2|0.4090909090909091|9|3|3|27|0|0.4376317082289118|0.4934073257906425|3.9151940937061527|-0.4869556213057295|1|0|True|1|1
22709|N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylbutane-1,4-diamine|CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12|27|385.9390000000002|5.583900000000005|37.39|4|1|0.4090909090909091|9|3|3|27|0|0.3848651834236796|0.6703390592264588|2.2335283594404203|-1.1195133828042114|0|0|True|1|1
22722|N-(9H-fluoren-3-yl)acetamide|CC(=O)Nc1ccc2c(c1)-c1ccccc1C2|17|223.275|3.216200000000001|29.1|1|1|0.1333333333333333|1|3|2|17|0|0.6739434898699771|0.2625898676585539|1.7905927984810592|-0.8427958604262765|1|0|False|1|1
22723|diphenyliodanium;4-methylbenzenesulfonate|c1ccc([I+]c2ccccc2)cc1|13|281.116|-0.185|0.0|0|0|0.0|2|2|2|13|0|0.6697294708589172|0.2608519886510855|2.253714325169751|-0.1336256359587|1|0|False|1|1
22724|bis(4-methylphenyl)iodanium;bromide|Cc1ccc([I+]c2ccc(C)cc2)cc1|15|309.17|0.4318399999999998|0.0|0|0|0.1428571428571428|2|2|2|15|0|0.7061079863700357|0.2726503329942686|2.373801381298639|-0.2897200881691933|1|0|False|1|1
22725|bis(4-methylphenyl)iodanium|Cc1ccc([I+]c2ccc(C)cc2)cc1|15|309.17|0.4318399999999998|0.0|0|0|0.1428571428571428|2|2|2|15|0|0.7061079863700357|0.2726503329942686|2.373801381298639|-0.2897200881691933|1|0|False|1|1
22733|3-hydroxy-3-(pyridin-2-ylmethyl)-1H-indol-2-one|O=C1Nc2ccccc2C1(O)Cc1ccccn1|18|240.262|1.464|62.22|3|2|0.1428571428571428|2|3|2|18|2|0.8350618290726946|0.5013683363658502|2.7885176093373083|-0.1913462997905222|1|0|False|1|1
22735|8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(NN=Cc3ccccc3Cl)n2C)n(C)c1=O|24|346.77800000000013|1.0700999999999998|86.21000000000001|8|1|0.2|3|3|3|24|0|0.5674917083636327|0.5781213477058083|2.50732161517883|-1.7989544321165043|1|0|False|1|1
22736|2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenol|Cc1cc(N=Nc2ccc(N=Nc3ccccc3)cc2)ccc1O|24|316.3640000000001|6.531420000000005|69.67|5|1|0.0526315789473684|4|3|3|24|0|0.5458795511842668|0.8371777755998457|2.4915895072867205|-0.2093879084975791|0|0|True|1|1
22739|2-(4-chlorophenyl)-2-methyl-1,3-dithiolane|CC1(c2ccc(Cl)cc2)SCCS1|13|230.785|3.992700000000002|0.0|2|0|0.4|1|2|1|13|0|0.7156718331875647|0.2307396184518871|2.9996522240213004|-0.3893645979298769|1|0|False|1|1
22742|diethyl-[2-(2-methylanilino)-2-oxoethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1ccccc1C|16|221.324|0.85822|33.54|1|2|0.4615384615384615|5|1|1|16|0|0.7594134075865665|0.2353072154559709|3.112956167656024|-1.2020591421936748|1|0|False|1|1
22743|2,3,3-triphenylprop-2-enenitrile|N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1|22|281.358|5.169280000000004|23.79|1|0|0.0|3|3|3|22|0|0.4797214984537739|0.2864714903003016|1.8140279072630527|-0.0748683634745954|0|0|False|1|1
22751|2-(4,7-dimethyl-1H-indol-3-yl)acetic acid|Cc1ccc(C)c2c(CC(=O)O)c[nH]c12|15|203.241|2.41184|53.09|1|2|0.25|2|2|2|15|0|0.7870446861551517|0.3230709668715163|2.29973837208722|0.00924586170434|1|0|False|1|1
22755|diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium;diiodide|CC[N+](C)(CC)CC[N+]1(C)Cc2ccccc2C1|18|248.414|2.6332000000000004|0.0|0|0|0.625|5|2|1|18|0|0.702815103512063|0.2196571084330273|3.33786004137653|0.3712858558640389|1|0|False|1|1
22756|diethyl-methyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium|CC[N+](C)(CC)CC[N+]1(C)Cc2ccccc2C1|18|248.414|2.6332000000000004|0.0|0|0|0.625|5|2|1|18|0|0.702815103512063|0.2196571084330273|3.33786004137653|0.3712858558640389|1|0|False|1|1
22763|2-[(4-methylphenyl)sulfonylamino]benzoic acid|Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1|20|291.32800000000003|2.49402|83.47|3|2|0.0714285714285714|4|2|2|20|0|0.9061693155593256|0.6223517777612974|1.5909278233634652|-1.44188623620528|1|0|False|1|1
22764|1-nitro-3-(4-nitrophenyl)benzene|O=[N+]([O-])c1ccc(-c2cccc([N+](=O)[O-])c2)cc1|18|244.206|3.170000000000001|86.28|4|0|0.0|3|2|2|18|0|0.6124206955055239|0.5411851291353947|1.71278957983807|-1.0899905482057222|1|0|False|1|1
22765|bis(2,5-dimethylphenyl)diazene|Cc1ccc(C)c(N=Nc2cc(C)ccc2C)c1|18|238.33400000000003|5.335680000000004|24.72|2|0|0.25|2|2|2|18|0|0.6311407965719543|0.2783431049039969|2.1858849644534537|-0.6764400438098278|0|0|True|1|1
22767|(2-oxo-1,2-diphenylethyl)-(2-phenylethyl)azanium;chloride|O=C(c1ccccc1)C([NH2+]CCc1ccccc1)c1ccccc1|24|316.424|3.4167000000000023|33.68|1|1|0.1363636363636363|7|3|3|24|2|0.6658742667160218|0.4170677397524512|2.9466775867186943|-0.1932904058913916|1|0|False|1|1
22768|1,2-diphenyl-2-(2-phenylethylamino)ethanone|O=C(c1ccccc1)C(NCCc1ccccc1)c1ccccc1|24|315.416|4.442900000000003|29.1|2|1|0.1363636363636363|7|3|3|24|2|0.6529669641183548|0.4834121753106622|2.1749963299472963|-0.4120812187294498|1|0|False|1|1
22771|2,2-diphenyl-1,3-dithiolane|c1ccc(C2(c3ccccc3)SCCS2)cc1|17|258.41099999999994|4.367700000000003|0.0|2|0|0.2|2|3|2|17|0|0.784342940574711|0.3608163356303525|2.43131273568671|-0.0611982137478588|1|0|False|1|1
22774|2-pentyl-3,4-dihydroisoquinolin-2-ium-6,7-diol;chloride|CCCCC[N+]1=Cc2cc(O)c(O)cc2CC1|17|234.319|2.2755|43.47|2|2|0.5|4|2|1|17|0|0.4766370168596033|0.3060324819377644|3.1740117741482488|1.359761250073006|1|0|True|1|1
22775|2-pentyl-3,4-dihydroisoquinolin-2-ium-6,7-diol|CCCCC[N+]1=Cc2cc(O)c(O)cc2CC1|17|234.319|2.2755|43.47|2|2|0.5|4|2|1|17|0|0.4766370168596033|0.3060324819377644|3.1740117741482488|1.359761250073006|1|0|True|1|1
22776|(2-methoxyphenyl)-phenyldiazene|COc1ccccc1N=Nc1ccccc1|16|212.252|4.1106000000000025|33.95|3|0|0.0769230769230769|3|2|2|16|0|0.7046666161140853|0.3864256295063348|1.907647002353242|-0.7885146579796001|1|0|True|1|1
22777|bis(3-methoxyphenyl)diazene|COc1cccc(N=Nc2cccc(OC)c2)c1|18|242.278|4.119200000000003|43.18000000000001|4|0|0.1428571428571428|4|2|2|18|0|0.7567134072852565|0.519142766355702|2.033234952619134|-0.5878926326102167|1|0|True|1|1
22778|(2,6-dimethylphenyl)-(2-methylphenyl)diazene|Cc1ccccc1N=Nc1c(C)cccc1C|17|224.307|5.027260000000004|24.72|2|0|0.2|2|2|2|17|0|0.6392200497907558|0.2743777883506311|2.1654665818405565|-0.7046573363482648|0|0|True|1|1
22779|N,N-dimethyl-1,2-diphenylethanamine|CN(C)C(Cc1ccccc1)c1ccccc1|17|225.335|3.5320000000000027|3.24|1|0|0.25|4|2|2|17|2|0.7690824678860206|0.3301832754765987|2.060696497343903|-0.2749458063151411|1|0|False|1|1
22780|8-(2-hydroxyethylamino)-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O|18|253.262|-1.6250999999999998|94.08|8|2|0.5|3|2|2|18|0|0.6850136865272952|0.4526057385879331|2.528100041376531|-1.2384851524831617|1|0|False|1|1
22781|1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;chloride|CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21|27|357.5210000000001|5.560300000000006|6.25|1|0|0.32|2|4|2|27|0|0.6377926636714203|0.1527761548118172|2.838759807991869|-0.0513401161436258|0|0|True|1|1
22782|1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole|CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21|27|357.5210000000001|5.560300000000006|6.25|1|0|0.32|2|4|2|27|0|0.6377926636714203|0.1527761548118172|2.838759807991869|-0.0513401161436258|0|0|True|1|1
22784|4-nitrobenzenesulfonamide|NS(=O)(=O)c1ccc([N+](=O)[O-])cc1|13|202.191|0.2422000000000002|103.3|4|1|0.0|2|1|1|13|0|0.547539648987509|0.3751459736383655|1.7147709717282833|-1.9297020772060387|1|0|False|1|1
22788|2-methyl-2-phenyl-1,3-dithiane|CC1(c2ccccc2)SCCCS1|13|210.367|3.7294000000000014|0.0|2|0|0.4545454545454545|1|2|1|13|0|0.6924883399045545|0.225873319638657|2.944534486850932|0.0087453188991923|1|0|False|1|1
22789|1-(4-bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one|O=C(C=Cc1ccc(Cl)cc1)c1ccc(Br)cc1|18|321.601|4.998600000000002|17.07|1|0|0.0|3|2|2|18|0|0.5741917248334056|0.2528953180051884|1.6931511725982489|-0.5796598375501111|1|0|False|1|1
22790|bis(2-phenylethyl)azanium;chloride|c1ccc(CC[NH2+]CCc2ccccc2)cc1|17|226.34300000000005|2.0352|16.61|0|1|0.25|6|2|2|17|0|0.7259188408267447|0.2616856964313196|2.592034002655037|-0.1384197098719706|1|0|False|1|1
22791|2-phenyl-N-(2-phenylethyl)ethanamine|c1ccc(CCNCCc2ccccc2)cc1|17|225.33500000000004|3.0614000000000017|12.03|1|1|0.25|6|2|2|17|0|0.7450185277166554|0.2735541229447202|1.3736023284468928|-0.2859507593823235|1|0|False|1|1
22792|2-cyclohexyl-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid|O=C(O)C(Cc1cc(I)c(O)c(I)c1)C1CCCCC1|20|500.1140000000002|4.4250000000000025|57.53|2|2|0.5333333333333333|4|2|1|20|2|0.6025964756432869|0.4031973706978677|3.095774390786322|0.5815427648756253|0|0|False|1|1
22797|4-(2-phenylethenyl)cinnoline|C(=Cc1cnnc2ccccc12)c1ccccc1|18|232.286|3.800200000000003|25.78|2|0|0.0|2|3|3|18|0|0.6712440614625718|0.306622952104406|2.055359015735503|-0.5117115168624166|1|0|False|1|1
22798|diethyl-methyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium;diiodide|CC[N+](C)(CC)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1|22|386.1940000000001|5.246800000000005|0.0|0|0|0.625|5|2|1|22|0|0.3686549152635664|0.2537277868130722|3.7459984234997545|0.2870977817787091|0|0|False|1|1
22799|diethyl-methyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium|CC[N+](C)(CC)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1|22|386.1940000000001|5.246800000000005|0.0|0|0|0.625|5|2|1|22|0|0.3686549152635664|0.2537277868130722|3.7459984234997545|0.2870977817787091|0|0|False|1|1
22806|1-sulfanylanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(S)cccc21|17|240.283|2.750700000000001|34.14|3|1|0.0|0|3|2|17|0|0.6129873821203629|0.3899418110724536|2.133966581840557|0.0055444286331176|1|0|True|1|1
22810|2-(4-phenylphenyl)propanoic acid|CC(C(=O)O)c1ccc(-c2ccccc2)cc1|17|226.275|3.5417000000000014|37.3|1|1|0.1333333333333333|3|2|2|17|2|0.8686530594285217|0.3252880685158988|1.9468109989137616|-0.0622966637004882|1|0|False|1|1
22814|1-cyano-N,N'-diphenylmethanimidamide|N#CC(=Nc1ccccc1)Nc1ccccc1|17|221.263|3.3522800000000013|48.18|2|1|0.0|2|2|2|17|0|0.6240628944376237|0.383235301168934|2.2528182741482485|-1.122466124748888|1|0|False|1|1
22823|2-amino-3,4,6-trichlorophenol|Nc1c(O)c(Cl)cc(Cl)c1Cl|11|212.463|2.9346|46.25|2|2|0.0|0|1|1|11|0|0.3945109485742969|0.2397362186302343|2.5539937428906363|-0.2889758928558091|1|0|False|1|1
22829|2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide|COc1cc([N+](=O)[O-])ccc1N=NC(C(C)=O)C(=O)Nc1ccccc1OC|28|386.3640000000001|3.2920000000000007|132.48999999999998|8|1|0.2222222222222222|8|2|2|28|2|0.3202734052163113|0.5351732087892305|2.939299426770832|-0.9541611016148748|1|0|True|1|1
22830|1-[(2,5-dimethoxyphenyl)diazenyl]naphthalen-2-ol|COc1ccc(OC)c(N=Nc2c(O)ccc3ccccc23)c1|23|308.33700000000005|4.978000000000004|63.41|5|1|0.1111111111111111|4|3|3|23|0|0.6914018028807637|0.8265436995198515|2.258632080666141|-0.3244779861982043|1|0|True|1|1
22834|4-[[3-[(2,4-diaminophenyl)diazenyl]-4-methoxyphenyl]diazenyl]benzene-1,3-diamine|COc1ccc(N=Nc2ccc(N)cc2N)cc1N=Nc1ccc(N)cc1N|28|376.42400000000015|4.854800000000001|162.75|9|4|0.0526315789473684|5|3|3|28|0|0.36841860873005|0.3462729158858909|2.969251945831114|-0.4766636370822607|0|0|True|1|1
22836|N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride|CCN(CC)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1|25|333.4990000000001|5.2522000000000055|6.25|1|0|0.3478260869565217|5|3|2|25|0|0.6771716309981073|0.1743739630896141|2.5553085988140047|-0.211690449367996|0|0|True|1|1
22837|N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline|CCN(CC)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1|25|333.4990000000001|5.2522000000000055|6.25|1|0|0.3478260869565217|5|3|2|25|0|0.6771716309981073|0.1743739630896141|2.5553085988140047|-0.211690449367996|0|0|True|1|1
22839|4-[3-methyl-4-[[4-methyl-3-(phenylsulfamoyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid|CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1|36|527.5840000000002|3.917520000000003|157.92999999999998|8|2|0.1304347826086956|7|4|3|36|2|0.3500553582906789|0.5969055662653281|3.1975231034595826|-1.4086897015554831|0|0|True|1|1
22841|4-chloro-3-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid|CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1N=Nc1ccccc1|26|392.82400000000007|3.4617000000000013|111.76|6|1|0.125|4|3|2|26|2|0.6336513756081722|0.7300178350031886|3.1637825603830194|-1.0705066577490154|1|0|True|1|1
22842|disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate|CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1|31|505.3170000000002|2.676600000000001|171.79|10|0|0.125|5|3|2|31|2|0.4437647376431545|0.3368713048788358|3.994504828275232|-1.001975765140755|0|0|True|1|1
22843|2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid|CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1|31|507.3330000000002|3.361800000000001|166.12999999999997|8|2|0.125|5|3|2|31|2|0.4623101016923246|0.5268299420835127|3.4710668301288|-0.9177928094669164|0|0|True|1|1
22850|4-[(4-aminophenyl)diazenyl]benzene-1,3-diamine|Nc1ccc(N=Nc2ccc(N)cc2N)cc1|17|227.271|2.8486|102.78|5|3|0.0|2|2|2|17|0|0.5424348536936479|0.5421594796861279|2.463914658763633|-0.7243563398689883|0|0|True|1|1
22851|azanium;2-butan-2-yl-4,6-dinitrophenolate|CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]|17|239.207|2.0901|109.34|5|0|0.4|4|1|1|17|2|0.5896749084540367|0.3954965702063107|3.39782419821446|-0.9535679218823352|1|0|False|1|1
22852|[(2S)-1-oxo-6-[(2-phenylacetyl)oxyamino]-1-phenylmethoxyhexan-2-yl]azanium;chloride|[NH3+]C(CCCCNOC(=O)Cc1ccccc1)C(=O)OCc1ccccc1|27|371.4570000000001|1.8011000000000004|92.27|5|2|0.3333333333333333|11|2|2|27|2|0.3569605051922873|0.6094131954550928|3.123772228023652|0.0360585234632666|1|0|False|1|1
22857|dimethylazanium;2-(2,4,5-trichlorophenoxy)acetate|O=C([O-])COc1cc(Cl)c(Cl)cc1Cl|14|254.476|1.7754999999999996|49.36|3|0|0.125|3|1|1|14|0|0.7726009395233688|0.308037675354846|2.5785953466069|-1.2182559806156212|1|0|False|1|1
22858|disodium;chromium(3+);3-oxido-4-[(1-oxido-8-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate;hydroxide|O=S(=O)([O-])c1cc([O-])c(N=Nc2ccc3cccc(S(=O)(=O)[O-])c3c2[O-])c2ccccc12|32|470.4400000000002|2.3638000000000003|185.24|10|0|0.0|4|4|4|32|0|0.321007142935225|0.3034505589713096|3.891172406731602|-0.4960318958827782|1|0|True|1|1
22859|3-hydroxy-4-[(1-hydroxy-8-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid|O=S(=O)(O)c1cc(O)c(N=Nc2ccc3cccc(S(=O)(=O)O)c3c2O)c2ccccc12|32|474.4720000000002|4.3130000000000015|173.92|8|4|0.0|4|4|4|32|0|0.2498387077714164|0.3442884726465533|2.9148675116267047|-0.2148659621608406|1|1|True|1|1
22864|2-amino-1-sulfanylanthracene-9,10-dione|Nc1ccc2c(c1S)C(=O)c1ccccc1C2=O|18|255.298|2.3328999999999995|60.16|4|2|0.0|0|3|2|18|0|0.4785424149274777|0.5327938003129288|2.372356656761145|0.1400589920143499|1|0|True|1|1
22868|(4-carboxy-4-naphthalen-1-ylhexyl)-dimethylazanium;chloride|CCC(CCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12|22|300.422|2.496900000000001|41.74|1|2|0.4210526315789473|7|2|2|22|2|0.8247532585974646|0.3962566758346328|3.7545013335285615|0.0524638883042499|1|0|False|1|1
22869|5-(dimethylamino)-2-ethyl-2-naphthalen-1-ylpentanoic acid|CCC(CCCN(C)C)(C(=O)O)c1cccc2ccccc12|22|299.41400000000004|3.9140000000000015|40.540000000000006|2|1|0.4210526315789473|7|2|2|22|2|0.8422826681754971|0.4691340521779478|2.8496234016244006|-0.2712789682200681|1|0|False|1|1
22871|2-naphthalen-1-yl-4-piperidin-1-yl-2-(2-piperidin-1-ylethyl)butanoic acid|O=C(O)C(CCN1CCCCC1)(CCN1CCCCC1)c1cccc2ccccc12|30|408.5860000000001|4.914200000000005|43.78|3|1|0.5769230769230769|8|4|2|30|0|0.6736756278582158|0.6258611696018433|2.5048579488221066|-0.4082388306699266|1|1|False|1|1
22875|2,3,4-trichloro-1,5-dinitrobenzene|O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(Cl)c1Cl|15|271.443|3.4632|86.28|4|0|0.0|2|1|1|15|0|0.4679678210447542|0.3654590155907911|2.5462974912735525|-0.8472985714419532|1|0|False|1|1
22882|disodium;2,4-dichloro-6-(3,5-dichloro-2-oxidophenyl)sulfanylphenolate|[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]|19|354.0410000000001|4.598600000000001|46.12|3|0|0.0|2|2|2|19|0|0.7921066361068758|0.448148827724225|3.497983785153476|-0.7542222086662682|1|0|False|1|1
22883|2-[4-chloro-2-(hydroxymethyl)phenoxy]acetic acid|O=C(O)COc1ccc(Cl)cc1CO|14|216.62|1.2957|66.76|3|2|0.2222222222222222|4|1|1|14|0|0.7962140719799301|0.3966595392982244|1.806635241562585|-0.7783735423225785|1|0|False|1|1
22884|(3-carboxy-3-naphthalen-1-ylpentyl)-dimethylazanium;chloride|CCC(CC[NH+](C)C)(C(=O)O)c1cccc2ccccc12|21|286.39500000000004|2.1068000000000007|41.74|1|2|0.3888888888888889|6|2|2|21|2|0.8537705597070007|0.3891611990995516|3.706954383659221|-0.0196910324067857|1|0|False|1|1
22885|4-(dimethylamino)-2-ethyl-2-naphthalen-1-ylbutanoic acid|CCC(CCN(C)C)(C(=O)O)c1cccc2ccccc12|21|285.38700000000006|3.523900000000002|40.540000000000006|2|1|0.3888888888888889|6|2|2|21|2|0.8824536159862294|0.4624256100934636|2.8360933757016618|-0.2768112463943571|1|0|False|1|1
22886|(3-carboxy-3-naphthalen-1-ylpropyl)-diethylazanium;chloride|CC[NH+](CC)CCC(C(=O)O)c1cccc2ccccc12|21|286.39500000000004|2.3228|41.74|1|2|0.3888888888888889|7|2|2|21|2|0.8200121279477379|0.3895108427886247|3.584034566188554|-0.1271147813401952|1|0|False|1|1
22887|4-(diethylamino)-2-naphthalen-1-ylbutanoic acid|CCN(CC)CCC(C(=O)O)c1cccc2ccccc12|21|285.38700000000006|3.739900000000002|40.540000000000006|2|1|0.3888888888888889|7|2|2|21|2|0.8421642606153269|0.4618638851440434|2.546619703085557|-0.5606320291061953|1|0|False|1|1
22888|(3-carboxy-3-naphthalen-1-ylpropyl)-dimethylazanium;chloride|C[NH+](C)CCC(C(=O)O)c1cccc2ccccc12|19|258.34100000000007|1.5426000000000002|41.74|1|2|0.3125|5|2|2|19|2|0.8540114644826692|0.3707657079320059|3.426950853340828|-0.0300109380094789|1|0|False|1|1
22889|4-(dimethylamino)-2-naphthalen-1-ylbutanoic acid|CN(C)CCC(C(=O)O)c1cccc2ccccc12|19|257.333|2.9597000000000016|40.540000000000006|2|1|0.3125|5|2|2|19|2|0.8948940397622045|0.4432698090709417|2.4738626095091867|-0.4569112103775842|1|0|False|1|1
22893|(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-diethylazanium;chloride|CC[NH+](CC)CCCC(C(=O)O)(c1cccc2ccccc12)C(C)C|25|342.5030000000001|3.523100000000003|41.74|1|2|0.5|9|2|2|25|2|0.7319822006795528|0.3583064807529313|3.861831899069246|0.0202980245392559|1|0|False|1|1
22894|5-(diethylamino)-2-naphthalen-1-yl-2-propan-2-ylpentanoic acid|CCN(CC)CCCC(C(=O)O)(c1cccc2ccccc12)C(C)C|25|341.4950000000001|4.940200000000004|40.540000000000006|2|1|0.5|9|2|2|25|2|0.7020788742321472|0.4213872074508049|2.905381731845166|-0.3969916477215439|1|0|False|1|1
22896|4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-naphthalen-1-ylbutanoic acid|CN(C)CCC(CCN(C)C)(C(=O)O)c1cccc2ccccc12|24|328.4560000000001|3.0656000000000017|43.78|3|1|0.45|8|2|2|24|0|0.808702763797156|0.5821308174468873|2.551102734059948|-0.2343568399594374|1|0|False|1|1
22898|5-(diethylamino)-2-[3-(diethylamino)propyl]-2-naphthalen-1-ylpentanoic acid|CCN(CC)CCCC(CCCN(CC)CC)(C(=O)O)c1cccc2ccccc12|30|412.61800000000005|5.406200000000005|43.78|3|1|0.5769230769230769|14|2|2|30|0|0.4507221246528271|0.4799783029090627|2.677396010760169|-0.3729588944845165|0|0|False|1|1
22900|5-(dimethylamino)-2-[3-(dimethylamino)propyl]-2-naphthalen-1-ylpentanoic acid|CN(C)CCCC(CCCN(C)C)(C(=O)O)c1cccc2ccccc12|26|356.51000000000005|3.8458000000000014|43.78|3|1|0.5|10|2|2|26|0|0.7022528115471435|0.4765098499691447|2.581048720232891|-0.2222948186764038|1|0|False|1|1
22902|1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonic acid|Cc1cc(C)c(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1|31|436.4890000000002|3.959760000000002|126.56|6|3|0.1304347826086956|3|4|3|31|0|0.3276413123145997|0.6925666237610898|2.522937220085913|-0.3597402835318226|1|0|True|1|1
22907|sodium;4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid|O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)cc2)cc1|31|432.4610000000001|6.622900000000005|124.04|7|2|0.0|5|4|4|31|0|0.2713524283061683|0.6496733444900408|2.677477947336192|-0.3872629856406162|0|1|True|1|1
22908|4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonic acid|O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)cc2)cc1|31|432.4610000000001|6.622900000000005|124.04|7|2|0.0|5|4|4|31|0|0.2713524283061683|0.6496733444900408|2.677477947336192|-0.3872629856406162|0|1|True|1|1
22909|dibenzofuran-3-yl(phenyl)methanone|O=C(c1ccccc1)c1ccc2c(c1)oc1ccccc12|21|272.303|4.817000000000003|30.21|2|0|0.0|2|4|4|21|0|0.4897443738073275|0.2948266979638574|1.7368485832113247|-0.2149339069339094|1|0|False|1|1
22914|5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid|Cc1[nH]n(-c2cccc(S(=O)(=O)O)c2)c(=O)c1N=Nc1cc(Cl)cc(S(=O)(=O)O)c1O|31|488.88700000000017|2.74182|191.48|9|4|0.0625|5|3|3|31|0|0.3106642010265485|0.3257639201831993|3.175291470052815|-1.1614261988232708|0|0|True|1|1
22916|1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid|Nc1c(S(=O)(=O)O)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O|28|394.4080000000002|3.034500000000002|126.56|6|3|0.0|3|4|3|28|0|0.359966766545674|0.6728063113361361|2.286945414485148|-0.270932058034775|1|0|True|1|1
22917|1-[(4-nitrophenyl)diazenyl]naphthalen-2-ol|O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1|22|293.28200000000004|4.869000000000002|88.09|5|1|0.0|3|3|3|22|0|0.4242008069035419|0.7774381706737098|2.2753563242197234|-0.8032534315288683|1|0|True|1|1
22918|1-[(2-methoxy-5-methylphenyl)diazenyl]naphthalen-2-ol|COc1ccc(C)cc1N=Nc1c(O)ccc2ccccc12|22|292.338|5.277820000000005|54.18000000000001|4|1|0.1111111111111111|3|3|3|22|0|0.6677408018504221|0.7212754766178171|2.251945335208734|-0.4572162443306682|0|0|True|1|1
22919|N-(4-chlorophenyl)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)diazenyl]naphthalene-2-carboxamide|Cc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2ccc(Cl)cc2)cc2ccccc12|33|460.87700000000007|7.083120000000004|117.19|6|2|0.0416666666666666|5|4|4|33|0|0.1876742493442541|0.746836808486403|2.519914990807548|-1.2421926759174515|0|1|True|1|1
22920|4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide|COc1ccccc1NC(=O)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O|32|466.3240000000002|7.528500000000005|83.28|5|2|0.0416666666666666|5|4|4|32|0|0.2983773973317168|0.8437736317472739|2.4617793248135182|-1.0320885461174252|0|1|True|1|1
22924|1-methyl-3-phenyl-2,3-dihydro-1H-indene|CC1CC(c2ccccc2)c2ccccc21|16|208.304|4.325700000000003|0.0|0|0|0.25|1|3|2|16|4|0.6541735123555908|0.2395135500719635|2.600670539984721|0.1691188786250687|1|0|False|1|1
22929|2-[bis(2-hydroxyethyl)amino]ethanol;2-butan-2-yl-4,6-dinitrophenol|CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O|17|240.215|2.722100000000001|106.51|5|1|0.4|4|1|1|17|2|0.6426558619443419|0.4787479477785759|2.830172799613063|-0.7345888647999824|1|0|False|1|1
22935|sodium;4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid|CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1|32|451.4600000000002|2.992900000000001|155.66|7|4|0.0454545454545454|4|4|3|32|0|0.2725054056765711|0.4653496807161595|2.402715588549784|-0.4700710945588281|1|0|True|1|1
22936|4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid|CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1|32|451.4600000000002|2.992900000000001|155.66|7|4|0.0454545454545454|4|4|3|32|0|0.2725054056765711|0.4653496807161595|2.402715588549784|-0.4700710945588281|1|0|True|1|1
22944|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1ccc(CC2[NH2+]CCc3cc(OC)c(OC)cc32)cc1OC|25|344.4310000000001|2.1243|53.53|4|1|0.4|6|3|2|25|2|0.8721676617988183|0.7408092345319409|3.358976192253098|0.2819132835613759|1|0|False|1|1
22949|2',4',5',7'-tetrabromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)ccc(Cl)c21|31|716.785|8.0226|75.99000000000001|5|2|0.05|0|5|3|31|0|0.2307601362451763|0.6070137402781025|3.906796334961317|0.364021125405484|0|1|False|1|1
22950|2-(3-methoxyphenoxy)propyl-[2-(3-methylphenyl)ethanimidoyl]azanium;4-methylbenzenesulfonate|COc1cccc(OC(C)C[NH2+]C(=N)Cc2cccc(C)c2)c1|23|313.421|2.55429|58.92|3|2|0.3157894736842105|7|2|2|23|2|0.6094874021799852|0.6415090984318057|3.3209413054316537|-0.6363574045952913|1|0|False|1|1
22951|N'-[2-(3-methoxyphenoxy)propyl]-2-(3-methylphenyl)ethanimidamide|COc1cccc(OC(C)CN=C(N)Cc2cccc(C)c2)c1|23|312.413|3.370820000000002|56.84|3|1|0.3157894736842105|7|2|2|23|2|0.629728006390611|0.6321362981298797|2.7826560983310618|-0.8175196495249216|1|0|False|1|1
22952|1,5-dimethoxyanthracene-9,10-dione|COc1cccc2c1C(=O)c1cccc(OC)c1C2=O|20|268.268|2.4792000000000005|52.6|4|0|0.125|2|3|2|20|0|0.7161528573480492|0.4878714172596986|1.8728174437430865|0.343684815156675|1|0|True|1|1
22955|3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol|COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3CN1CC2|24|327.3800000000001|2.770500000000001|62.16|5|2|0.3684210526315789|2|4|2|24|2|0.8879899065398622|0.6749892970974675|2.993734291198969|1.2613511912699331|1|0|True|1|1
22957|2-(morpholin-4-ylmethyl)-4-phenylphenol|Oc1ccc(-c2ccccc2)cc1CN1CCOCC1|20|269.344|2.891400000000001|32.7|3|1|0.2941176470588235|3|3|2|20|0|0.9296721933976536|0.4822208014535348|1.7841796806587134|-0.809538018182525|1|0|True|1|1
22962|5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid|O=C(O)CCC(NC(=O)c1ccccc1)C(=O)N1CCCCCC1|24|332.40000000000026|2.0524|86.71|3|2|0.5|6|2|1|24|2|0.8345774500575396|0.4711236163983762|2.2480985445926347|-0.5715184586786874|1|0|False|1|1
22963|4-(4-cyanophenyl)sulfonylbenzonitrile|N#Cc1ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1|19|268.297|2.26276|81.72|4|0|0.0|2|2|2|19|0|0.8360833606584618|0.5116644718827156|1.9384582323489017|-1.2176086435501057|1|0|False|1|1
22966|2-oxochromene-3,6-dicarboxylic acid|O=C(O)c1ccc2oc(=O)c(C(=O)O)cc2c1|17|234.163|1.1894|104.81|4|2|0.0|2|2|2|17|0|0.7558613276530225|0.5649002373580262|1.974685645385707|-0.132101698931447|1|0|False|1|1
22967|3-methoxycarbonyl-2-oxochromene-6-carboxylic acid|COC(=O)c1cc2cc(C(=O)O)ccc2oc1=O|18|248.19|1.2777999999999998|93.81|5|1|0.0833333333333333|2|2|2|18|0|0.6350600955528727|0.6000273487966541|1.9560932909840645|-0.1627895851225611|1|0|False|1|1
22968|3-ethoxycarbonyl-2-oxochromene-6-carboxylic acid|CCOC(=O)c1cc2cc(C(=O)O)ccc2oc1=O|19|262.217|1.6679000000000002|93.81|5|1|0.1538461538461538|3|2|2|19|0|0.6674996441741128|0.6630037355896954|1.9545347423410853|-0.3106545803381|1|0|False|1|1
22969|3-acetyl-2-oxochromene-6-carboxylic acid|CC(=O)c1cc2cc(C(=O)O)ccc2oc1=O|17|232.191|1.6938000000000002|84.58000000000001|4|1|0.0833333333333333|2|2|2|17|0|0.6286933148604743|0.5805069014065762|2.0076244413723288|-0.0908796494546058|1|0|False|1|1
22973|3-oxaldehydoyl-2-oxochromene-6-carboxylic acid|O=CC(=O)c1cc2cc(C(=O)O)ccc2oc1=O|18|246.174|0.8727999999999998|101.65|5|1|0.0|3|2|2|18|0|0.3729155422993684|0.6320250140484098|2.305753887530376|0.0913123092156222|1|0|False|1|1
22979|3-hydroxy-4-[(2-methoxy-5-nitrophenyl)diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide|COc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12|36|487.42800000000017|6.0381000000000045|169.56|9|2|0.0416666666666666|7|4|4|36|0|0.1817544775430719|0.4502627465297567|2.6703831566834086|-0.9797166867290448|0|1|True|1|1
22983|3-(6-methyl-6-phenyl-1,3-oxazinan-3-yl)-1-phenylpropan-1-one|CC1(c2ccccc2)CCN(CCC(=O)c2ccccc2)CO1|23|309.409|3.854600000000003|29.540000000000003|3|0|0.35|5|3|2|23|2|0.785650263450556|0.447355044609892|2.8567330849953745|-0.2639327839025783|1|0|False|1|1
22984|5-nitro-9,10-dioxoanthracene-2-sulfonic acid|O=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2[N+](=O)[O-]|23|333.27700000000004|1.6169|131.65|6|1|0.0|2|3|2|23|0|0.4278603215762689|0.5676184878952947|2.274873768011055|-0.478922677414826|1|0|True|1|1
22991|(3-carboxy-4-methyl-3-naphthalen-1-ylpentyl)-diethylazanium;chloride|CC[NH+](CC)CCC(C(=O)O)(c1cccc2ccccc12)C(C)C|24|328.4760000000001|3.1330000000000027|41.74|1|2|0.4761904761904761|8|2|2|24|2|0.7815910085188669|0.3966913226326955|3.822909301482804|0.0131504679112249|1|0|False|1|1
22992|2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid|CCN(CC)CCC(C(=O)O)(c1cccc2ccccc12)C(C)C|24|327.4680000000001|4.550100000000004|40.540000000000006|2|1|0.4761904761904761|8|2|2|24|2|0.7730246205369004|0.4675048172032707|2.9227834273569293|-0.3642705617773166|1|0|False|1|1
22993|2-(5-bromo-3-hydroxy-1H-indol-2-yl)indol-3-one|O=C1C(c2[nH]c3ccc(Br)cc3c2O)=Nc2ccccc21|21|341.16400000000004|3.953100000000002|65.45|3|2|0.0|1|4|3|21|0|0.7037766248655236|0.5895949192684986|2.6463943896629374|0.3355184375769144|1|0|False|1|1
22994|8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(SCCN)n2C)n(C)c1=O|18|269.33|-0.978499999999999|87.84|8|1|0.5|3|2|2|18|0|0.7237210031174055|0.463196498009758|2.588065425991914|-1.663471369139911|1|0|False|1|1
22996|N-butan-2-yl-3-formamido-N-methyl-1,2,4-triazole-1-carboxamide|CCC(C)N(C)C(=O)n1cnc(NC=O)n1|16|225.252|0.5448|80.12|5|1|0.5555555555555556|4|1|1|16|2|0.7584504728267752|0.4714429090849158|3.710853692958209|-1.137791369099019|1|0|False|1|1
22997|2-N,4-N-diethyl-6-(4-nitrophenoxy)-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(Oc2ccc([N+](=O)[O-])cc2)n1|22|304.31|2.4357000000000006|115.1|8|2|0.3076923076923077|7|2|2|22|0|0.5916468728681669|0.5386823244445959|2.3526449452760865|-1.3142259522663546|1|0|False|1|1
22998|2-N,4-N-diethyl-6-phenoxy-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(Oc2ccccc2)n1|19|259.313|2.5275000000000007|71.96000000000001|6|2|0.3076923076923077|6|2|2|19|0|0.8302120024850693|0.7003085263553019|2.182283349118924|-1.0340187243943633|1|0|False|1|1
22999|2-N,4-N-diethyl-6-(4-methylphenyl)sulfanyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(Sc2ccc(C)cc2)n1|20|289.408|3.1948200000000018|62.73|6|2|0.3571428571428571|6|2|2|20|0|0.8512565280048976|0.7170238170797463|2.37011255652504|-1.3000159454751952|1|0|False|1|1
23000|4-N-ethyl-6-phenoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)C)nc(Oc2ccccc2)n1|20|273.34|2.9160000000000013|71.96000000000001|6|2|0.3571428571428571|6|2|2|20|0|0.8428241066728108|0.7137303961617536|2.236621058549334|-1.125549758805465|1|0|False|1|1
23001|6-(2-chlorophenoxy)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(Oc2ccccc2Cl)n1|20|293.758|3.180900000000001|71.96000000000001|6|2|0.3076923076923077|6|2|2|20|0|0.8520950900319819|0.7307215070658419|2.294439682031113|-1.2369107450834804|1|0|False|1|1
23002|2-N,4-N-diethyl-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(Sc2ccccc2)n1|19|275.38100000000003|2.886400000000001|62.73|6|2|0.3076923076923077|6|2|2|19|0|0.8449420562285046|0.7046166336940936|2.333088104363678|-1.208811238545205|1|0|False|1|1
23004|[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-bis(2-hydroxyethyl)azanium;chloride|O=C(c1ccc(Cl)cc1)C(c1ccccc1)[NH+](CCO)CCO|23|334.8230000000002|1.1335|61.97|3|3|0.2777777777777778|8|2|2|23|2|0.6342960408943524|0.5653801707894743|3.593804264011536|-0.3415587949756087|1|0|False|1|1
23005|2-[bis(2-hydroxyethyl)amino]-1-(4-chlorophenyl)-2-phenylethanone|O=C(c1ccc(Cl)cc1)C(c1ccccc1)N(CCO)CCO|23|333.81500000000017|2.5506000000000006|60.77000000000001|4|2|0.2777777777777778|8|2|2|23|2|0.7288347544586138|0.7392416523799008|2.6067992935973354|-0.8153189385457825|1|0|False|1|1
23006|4-amino-N-(2-methoxyethyl)-7-(2-methoxyethylamino)-2-phenylpteridine-6-carboxamide|COCCNC(=O)c1nc2c(N)nc(-c3ccccc3)nc2nc1NCCOC|29|397.43900000000014|1.1034999999999988|137.17|9|3|0.3157894736842105|9|3|3|29|0|0.4532231542351693|0.4079917480855279|2.5547216407056563|-1.1898674168015553|1|0|False|1|1
23007|2-[[4-(carboxymethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]acetic acid|O=C(O)CNc1nc(Cl)nc(NCC(=O)O)n1|17|261.625|-0.4820000000000002|137.33|7|4|0.2857142857142857|6|1|1|17|0|0.5345566924670521|0.26112593771431|2.5087317992318603|-0.5980935650101118|1|0|False|1|1
23009|4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine|O=[N+]([O-])c1cncn1CCN1CCOCC1|16|226.236|0.1234999999999999|73.43|6|0|0.6666666666666666|4|2|1|16|0|0.538371448042555|0.3663529116437244|2.599089278023918|-1.8749868958260627|1|0|False|1|1
23013|2-[(4-bromonaphthalen-1-yl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc(Br)c2ccccc12|18|299.13100000000003|4.101760000000002|72.3|4|0|0.0769230769230769|2|2|2|18|0|0.7828897547467546|0.5352312357642215|2.9352570549511903|-0.6790291353281613|1|0|True|1|1
23015|dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium;dichloride|C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12|24|326.40000000000015|1.0257000000000018|77.08|3|2|0.2777777777777778|6|3|3|24|0|0.3073073264207421|0.7172724394681798|3.847910858288662|-0.5307534773409418|1|0|True|1|1
23018|7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one|CCOCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21|24|342.8260000000001|3.560500000000002|41.9|3|0|0.2631578947368421|5|3|2|24|0|0.7795510925423436|0.5042506836351639|2.2580515330870075|-1.0567411959240336|1|0|False|1|1
23023|2-naphthalen-1-yl-5-piperidin-1-yl-2-propan-2-ylpentanoic acid|CC(C)C(CCCN1CCCCC1)(C(=O)O)c1cccc2ccccc12|26|353.50600000000003|5.084300000000005|40.540000000000006|2|1|0.5217391304347826|7|3|2|26|2|0.7540458046650083|0.4957981680664873|2.8198849512354105|-0.4325061613880653|0|0|False|1|1
23025|5-morpholin-4-yl-2-naphthalen-1-yl-2-propan-2-ylpentanoic acid|CC(C)C(CCCN1CCOCC1)(C(=O)O)c1cccc2ccccc12|26|355.478|3.9306000000000014|49.77|3|1|0.5|7|3|2|26|2|0.8174763137521429|0.6410324464459995|2.8811579242083827|-0.6123555904524847|1|0|False|1|1
23026|5-acetamido-N-propan-2-yl-2-prop-2-enoxybenzamide|C=CCOc1ccc(NC(C)=O)cc1C(=O)NC(C)C|20|276.336|2.348|67.42999999999999|3|2|0.3333333333333333|6|1|1|20|0|0.7836677651933573|0.4454327752983174|1.980651692827335|-1.4372990956388003|1|0|False|1|1
23027|5-acetamido-2-prop-2-enoxy-N-prop-2-enylbenzamide|C=CCNC(=O)c1cc(NC(C)=O)ccc1OCC=C|20|274.32|2.1256000000000004|67.43|3|2|0.2|7|1|1|20|0|0.7483901050660998|0.4421968803975574|2.1556671240627665|-1.4876556694641254|1|0|False|1|1
23029|1-(2-bromoethyl)-4-chlorobenzene|Clc1ccc(CCBr)cc1|10|219.509|3.277400000000002|0.0|0|0|0.25|2|1|1|10|0|0.66986624469032|0.1832735469785575|1.6867232128293583|-0.88906744920488|1|0|False|1|1
23032|N-(4-acetamido-9,10-dioxoanthracen-1-yl)acetamide|CC(=O)Nc1ccc(NC(C)=O)c2c1C(=O)c1ccccc1C2=O|24|322.32000000000005|2.3788|92.34|4|2|0.1111111111111111|2|3|2|24|0|0.7574201521198222|0.6481678585227854|2.071769866927081|-0.3112908459388248|1|0|True|1|1
23033|6-(dimethylamino)-2-naphthalen-1-ylhexanenitrile|CN(C)CCCCC(C#N)c1cccc2ccccc12|20|266.38800000000003|4.178880000000004|27.03|2|0|0.3888888888888889|6|2|2|20|2|0.7333714234857858|0.3444854698737133|2.6567719027480425|-0.6203823848483798|1|0|False|1|1
23034|3-hydroxy-N-(2-methylphenyl)-4-[(2,4,5-trichlorophenyl)diazenyl]naphthalene-2-carboxamide|Cc1ccccc1NC(=O)c1cc2ccccc2c(N=Nc2cc(Cl)c(Cl)cc2Cl)c1O|32|484.7700000000002|8.481719999999997|74.05|4|2|0.0416666666666666|4|4|4|32|0|0.2250002071625325|0.7802355789575837|2.532929434703629|-0.9860267244645284|0|1|True|1|1
23035|2-(3-hydroxy-1H-indol-2-yl)-1H-indol-3-ol|Oc1c(-c2[nH]c3ccccc3c2O)[nH]c2ccccc12|20|264.284|3.727400000000001|72.03999999999999|2|4|0.0|1|4|4|20|0|0.4227867204754187|0.2793522633690528|2.4354765380970083|0.208381604731695|1|0|False|1|1
23036|[4-[3-amino-6-(dimethylamino)acridin-9-yl]phenyl]-dimethylazanium;chloride|CN(C)c1ccc2c(-c3ccc([NH+](C)C)cc3)c3ccc(N)cc3nc2c1|27|357.4810000000001|3.4792000000000014|46.59|3|2|0.1739130434782608|3|4|4|27|0|0.4358659956210254|0.5724668478852101|3.1251611845100857|-0.4476586663417147|1|0|False|1|1
23037|9-[4-(dimethylamino)phenyl]-6-N,6-N-dimethylacridine-3,6-diamine|CN(C)c1ccc(-c2c3ccc(N)cc3nc3cc(N(C)C)ccc23)cc1|27|356.47300000000007|4.769200000000004|45.39|4|1|0.1739130434782608|3|4|4|27|0|0.4241963445434432|0.653115584702559|2.281119686534378|-0.5184924248998628|1|0|False|1|1
23038|2,4,6-tris(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|433.164|5.3517|38.67|3|0|0.5|0|1|1|18|0|0.5181780687605368|0.2861359280952333|3.175784013231903|-0.2515029698136055|0|0|False|1|1
23044|2-[2-[(3,4-dichlorobenzoyl)amino]-4-methylphenoxy]acetic acid|Cc1ccc(OCC(=O)O)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1|23|354.1890000000001|4.017520000000002|75.63|3|2|0.125|5|2|2|23|0|0.8505246179954262|0.6874966984556783|1.7819793334133944|-1.706446056338674|1|0|False|1|1
23045|N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine|CN(C)CCNCC1=Nc2ccccc2Sc2ccc(Cl)cc21|23|345.89900000000006|4.076600000000003|27.63|4|1|0.2777777777777778|5|3|2|23|0|0.8274472647089843|0.6327301424030274|2.642080332414393|-1.2916992535240397|1|0|False|1|1
23048|3-benzhydryloxy-9-ethyl-9-azabicyclo[3.3.1]nonane|CCN1C2CCCC1CC(OC(c1ccccc1)c1ccccc1)C2|25|335.4910000000001|5.198000000000005|12.47|2|0|0.4782608695652174|5|4|2|25|4|0.7446151236868963|0.3105071028894492|3.669749596439824|0.06740026784284|0|0|False|1|1
23051|6-(4-chlorophenyl)sulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(Sc2ccc(Cl)cc2)n1|20|309.826|3.5398000000000014|62.73|6|2|0.3076923076923077|6|2|2|20|0|0.8507416176841227|0.7337880003088|2.387250208346904|-1.4374776374753453|1|0|False|1|1
23054|pentacyclo[10.6.2.03,7.09,19.016,20]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene|c1cc2cc3ccc4cccc5ccc(cc-2c1)c3c45|20|252.316|5.688800000000003|0.0|0|0|0.0|0|5|3|20|0|0.3319583182621058|0.2640371246418438|1.7393626903545163|-0.02015218777588|0|0|False|1|1
23058|2-(2-methoxy-1H-indol-3-yl)ethyl-trimethylazanium;iodide|COc1[nH]c2ccccc2c1CC[N+](C)(C)C|17|233.33499999999992|2.4252|25.02|1|1|0.4285714285714285|4|2|2|17|0|0.8060688669442929|0.3111264627682196|2.7894056980435025|0.5452430185515942|1|0|False|1|1
23059|2-(2-methoxy-1H-indol-3-yl)ethyl-trimethylazanium|COc1[nH]c2ccccc2c1CC[N+](C)(C)C|17|233.33499999999992|2.4252|25.02|1|1|0.4285714285714285|4|2|2|17|0|0.8060688669442929|0.3111264627682196|2.7894056980435025|0.5452430185515942|1|0|False|1|1
23061|6-(4-chlorophenoxy)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(Oc2ccc(Cl)cc2)n1|20|293.758|3.180900000000001|71.96000000000001|6|2|0.3076923076923077|6|2|2|20|0|0.8520950900319819|0.7307215070658419|2.2313740949865792|-1.2107347044876953|1|0|False|1|1
23062|1,4-bis(chloromethyl)naphthalene|ClCc1ccc(CCl)c2ccccc12|14|225.118|4.317400000000003|0.0|0|0|0.1666666666666666|2|2|2|14|0|0.6674701303505604|0.2613759253535408|2.0679405856921385|-0.1959723515213143|1|0|False|1|1
23063|4-bromo-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Br)cccc2[nH]1|14|265.032|3.3442000000000007|28.68|1|1|0.125|0|2|2|14|0|0.7769910941959192|0.2622693935237423|2.4899502213196687|-1.2077679767045926|1|0|False|1|1
23064|2-(cyclohexylamino)-1-phenylethanol|OC(CNC1CCCCC1)c1ccccc1|16|219.328|2.642300000000001|32.26|2|2|0.5714285714285714|4|2|1|16|2|0.8156374116292024|0.2804771389873084|2.194327487347888|-0.1816208470825562|1|0|False|1|1
23065|1,2-dichloro-4-isothiocyanatobenzene|S=C=Nc1ccc(Cl)c(Cl)c1|11|204.081|3.727700000000001|12.36|2|0|0.0|1|1|1|11|0|0.5010599419113776|0.1521287676912674|2.534712643989536|-1.5715840636660998|1|0|False|1|1
23071|9-methyl-3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane|Cc1ccccc1C(OC1CC2CCCC(C1)N2C)c1ccccc1|25|335.491|5.116320000000005|12.47|2|0|0.4782608695652174|4|4|2|25|6|0.7690538915647152|0.303016021525863|3.854891654834786|0.0011478026230239|0|0|False|1|1
23072|3-benzhydryloxy-7,9-dimethyl-9-azabicyclo[3.3.1]nonane|CC1CC2CC(OC(c3ccccc3)c3ccccc3)CC(C1)N2C|25|335.49100000000016|5.053900000000005|12.47|2|0|0.4782608695652174|4|4|2|25|4|0.7746913046056632|0.3030339268882706|3.7808274821231898|0.428801254556628|0|0|False|1|1
23073|9-methyl-3-[(4-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane|Cc1ccc(C(OC2CC3CCCC(C2)N3C)c2ccccc2)cc1|25|335.491|5.116320000000005|12.47|2|0|0.4782608695652174|4|4|2|25|6|0.7690538915647152|0.303016021525863|3.78830872543542|0.0277663073316|0|0|False|1|1
23074|9-ethyl-3-[(2-methylphenyl)-phenylmethoxy]-9-azabicyclo[3.3.1]nonane|CCN1C2CCCC1CC(OC(c1ccccc1)c1ccccc1C)C2|26|349.51800000000014|5.506420000000006|12.47|2|0|0.5|5|4|2|26|6|0.7058745877694097|0.314523182529298|3.956960607472922|-0.1258417564834|0|0|False|1|1
23075|3-[(2-methylphenyl)-phenylmethoxy]-9-propyl-9-azabicyclo[3.3.1]nonane|CCCN1C2CCCC1CC(OC(c1ccccc1)c1ccccc1C)C2|27|363.5450000000001|5.896520000000006|12.47|2|0|0.52|6|4|2|27|6|0.6336811150707099|0.3207920810984005|3.9464877260831264|-0.2786640212338296|0|0|False|1|1
23077|3-[(2-methylphenyl)-phenylmethoxy]-9-(2-phenylethyl)-9-azabicyclo[3.3.1]nonane|Cc1ccccc1C(OC1CC2CCCC(C1)N2CCc1ccccc1)c1ccccc1|32|425.6160000000001|6.729220000000008|12.47|2|0|0.4|7|5|3|32|6|0.4160524223657827|0.3653921730685315|3.903188568907223|-0.2566160828879937|0|0|False|1|1
23086|3-[(4-chlorophenyl)-phenylmethoxy]-9-methyl-9-azabicyclo[3.3.1]nonane|CN1C2CCCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2|25|355.9090000000001|5.461300000000006|12.47|2|0|0.4545454545454545|4|4|2|25|6|0.7214557744113564|0.3086213029412697|3.801690179597697|-0.0822030462685199|0|0|False|1|1
23090|6-bromo-4-nitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1cc(Br)cc2[nH]c(C(F)(F)F)nc12|17|310.029|3.2524|71.82|3|1|0.125|1|2|2|17|0|0.6489292439687565|0.5159301716464316|2.723743504917479|-1.2507690359364116|1|0|False|1|1
23091|4-bromo-6-nitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1cc(Br)c2nc(C(F)(F)F)[nH]c2c1|17|310.029|3.2524000000000006|71.82|3|1|0.125|1|2|2|17|0|0.6489292439687566|0.5159301716464316|2.7332173510713247|-1.4642383976456472|1|0|False|1|1
23092|4,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1|19|276.13|2.3980999999999995|114.96|5|1|0.125|2|2|2|19|0|0.6674234071506591|0.6035620161175301|2.7133357127552866|-1.3230277482408423|1|0|False|1|1
23094|5,6-dichloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12|18|300.023|3.7967|71.82|3|1|0.125|1|2|2|18|0|0.6428759720222115|0.5117634788882396|2.8661430855663834|-1.3015066186654558|1|0|False|1|1
23095|4,5-dichloro-6-nitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl|18|300.023|3.7967|71.82|3|1|0.125|1|2|2|18|0|0.6428759720222115|0.5117634788882396|2.890824591294697|-1.2447762421643334|1|0|False|1|1
23096|4,6-dichloro-5-nitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl|18|300.023|3.7967|71.82|3|1|0.125|1|2|2|18|0|0.6428759720222115|0.5117634788882396|2.932324754960817|-1.2397879470543447|1|0|False|1|1
23097|4,6-dibromo-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Br)cc(Br)cc2[nH]1|15|343.92800000000005|4.106700000000001|28.68|1|1|0.125|0|2|2|15|0|0.7658855653007477|0.2853883152254525|2.7200311957269925|-0.8127909638538067|1|0|False|1|1
23101|2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfinic acid|O=S(O)c1ccccc1N=Nc1c(O)ccc2ccccc12|22|312.35|4.541400000000002|82.25|4|2|0.0|3|3|3|22|2|0.5498721982653373|0.7795146259618754|3.0653560984357853|-0.3693948126052773|1|0|True|1|1
23102|3-ethyl-1-(4-fluorophenyl)-6-phenyl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one|CCc1nn(-c2ccc(F)cc2)c2c1CCN(c1ccccc1)C2=O|25|335.382|3.7767000000000026|38.13|3|0|0.2|3|4|3|25|0|0.7305220328711103|0.4977966007893404|2.235630082330489|-1.4348485971533518|1|0|False|1|1
23107|7,10-dichloro-2-methoxybenzo[b][1,5]naphthyridine|COc1ccc2nc3cc(Cl)ccc3c(Cl)c2n1|18|279.12600000000003|4.098400000000002|35.010000000000005|3|0|0.0769230769230769|1|3|3|18|0|0.6289234096921175|0.3959550879791932|2.2897955164896526|-0.9911749693387054|1|0|False|1|1
23108|2,5-dichloro-4-nitroaniline|Nc1cc(Cl)c([N+](=O)[O-])cc1Cl|12|207.016|2.4838000000000005|69.16|3|1|0.0|1|1|1|12|0|0.43642666972218|0.3243939197596101|2.2076993777850085|-1.5618861777144748|1|0|False|1|1
23111|4,5-dihydropyrene|c1cc2c3c(c1)ccc1cccc(c13)CC2|16|204.272|4.091600000000002|0.0|0|0|0.125|0|4|3|16|0|0.4836822756821496|0.2513209729116356|2.000042706117563|-0.0193262917640375|1|0|False|1|1
23113|2-(pyridine-3-carbonyloxy)benzoic acid|O=C(Oc1ccccc1C(=O)O)c1cccnc1|18|243.218|1.999|76.49000000000001|4|1|0.0|3|2|2|18|0|0.6586217735273856|0.6399917618376992|1.740526738209109|-0.5899727633740556|1|0|False|1|1
23115|9-chloro-9H-fluorene|ClC1c2ccccc2-c2ccccc21|14|200.668|3.9952000000000014|0.0|0|0|0.0769230769230769|0|3|2|14|0|0.5643564797982507|0.2276508305137175|1.966059572558932|-0.0086759638525071|1|0|False|1|1
23116|N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline|O=[N+]([O-])c1ccc(NCSc2ccc(Cl)cc2)cc1|19|294.763|4.409900000000002|55.17|4|1|0.0769230769230769|5|2|2|19|0|0.3839685920366581|0.7132642538676232|2.1611874050629787|-1.6184781024220527|1|0|False|1|1
23117|1-cyclohexyl-2-(2,4-dinitrophenoxy)-3,5-dinitrobenzene|O=[N+]([O-])c1ccc(Oc2c(C3CCCCC3)cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1|31|432.34500000000014|5.159400000000004|181.79|9|0|0.3333333333333333|7|3|2|31|0|0.4210288758663477|0.3620597262229137|2.6425922103897275|-0.5277615010890033|0|0|False|1|1
23119|7-nitro-9H-fluoren-2-ol|O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2|17|227.219|2.871600000000001|63.370000000000005|3|1|0.0769230769230769|1|3|2|17|0|0.5131891447458878|0.465067640241765|2.12295600491748|-0.3563546716685236|1|0|False|1|1
23126|7-bromo-9H-fluoren-2-amine|Nc1ccc2c(c1)Cc1cc(Br)ccc1-2|15|260.134|3.602500000000002|26.02|1|1|0.0769230769230769|0|3|2|15|0|0.6138383532893658|0.255374003092875|2.0946193442064214|-0.3733353901678466|1|0|False|1|1
23127|2-bromo-7-nitro-9H-fluorene|O=[N+]([O-])c1ccc2c(c1)Cc1cc(Br)ccc1-2|17|290.116|3.9285000000000014|43.14|2|0|0.0769230769230769|1|3|2|17|0|0.503166044257809|0.3136306229968441|2.1050454279944013|-1.028652026350053|1|0|False|1|1
23130|13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCc3c(ccc4cc(O)ccc34)C1CCC2O|20|268.356|3.7362000000000033|40.46|2|2|0.4444444444444444|0|4|2|20|6|0.7638908564496981|0.3490630505652166|3.4307308441127464|2.1780396634482906|1|0|False|1|1
23131|2-(2-benzylbenzimidazol-1-yl)propyl-dimethylazanium;chloride|CC(C[NH+](C)C)n1c(Cc2ccccc2)nc2ccccc21|22|294.4220000000001|2.3326|22.26|2|1|0.3157894736842105|5|3|3|22|2|0.7664391464435841|0.4367879184850733|3.275233021512708|-0.9781688423199272|1|0|False|1|1
23132|2-(2-benzylbenzimidazol-1-yl)-N,N-dimethylpropan-1-amine|CC(CN(C)C)n1c(Cc2ccccc2)nc2ccccc21|22|293.41400000000004|3.7497000000000025|21.06|3|0|0.3157894736842105|5|3|3|22|2|0.7141344267714055|0.4478746233512382|2.5360835709632585|-1.324686935492427|1|0|False|1|1
23133|sodium;chromium;3-[(2,4-dioxo-1H-quinolin-3-yl)diazenyl]-4-hydroxy-5-nitrobenzenesulfonate;hydrate|O=C1Nc2ccccc2C(=O)C1N=Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O|28|405.3240000000001|1.4918|191.46|10|2|0.0666666666666666|4|3|2|28|2|0.2510030302949478|0.3517522271219762|3.7868432066751385|-0.5117693205144394|0|0|True|1|1
23134|3-[(2,4-dioxo-1H-quinolin-3-yl)diazenyl]-4-hydroxy-5-nitrobenzenesulfonic acid|O=C1Nc2ccccc2C(=O)C1N=Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O|28|406.3320000000001|1.8344|188.63|9|3|0.0666666666666666|4|3|2|28|2|0.2251652223842198|0.3613027527873234|3.489092599387689|-0.498613960295975|0|0|True|1|1
23138|2-chloro-4-phenyldiazenylphenol|Oc1ccc(N=Nc2ccccc2)cc1Cl|16|232.67000000000004|4.461000000000002|44.95|3|1|0.0|2|2|2|16|0|0.7636045590301745|0.4682770472575715|2.1497213850473287|-0.6842823178474564|1|0|True|1|1
23139|3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile|N#CCCN(CCO)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1|26|373.80000000000007|4.375980000000003|115.12|7|1|0.2352941176470588|8|2|2|26|0|0.41855827248328|0.6341683503609499|2.7211295948377376|-1.752690410589462|1|0|True|1|1
23146|2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-1-ylpentanoic acid|CCC(C)C(CCN(C)C)(C(=O)O)c1cccc2ccccc12|23|313.44100000000003|4.160000000000003|40.540000000000006|2|1|0.45|7|2|2|23|4|0.8341527346762435|0.4763975635145271|3.2644439278603983|-0.1357714944934173|1|0|False|1|1
23147|(3-carboxy-3-naphthalen-1-ylbutyl)-dimethylazanium;chloride|C[NH+](C)CCC(C)(C(=O)O)c1cccc2ccccc12|20|272.36800000000005|1.7167000000000008|41.74|1|2|0.3529411764705882|5|2|2|20|2|0.8699584338374701|0.377667929252463|3.63040460057653|-0.113513693856005|1|0|False|1|1
23148|4-(dimethylamino)-2-methyl-2-naphthalen-1-ylbutanoic acid|CN(C)CCC(C)(C(=O)O)c1cccc2ccccc12|20|271.36|3.133800000000001|40.540000000000006|2|1|0.3529411764705882|5|2|2|20|2|0.9079289228977732|0.4506440471487893|2.753623341835272|-0.4015565516892049|1|0|False|1|1
23149|(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;chloride|COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1C(C2)[N+](C)(C)CC3|25|342.41500000000013|3.011700000000001|58.92|4|2|0.4|2|4|2|25|2|0.8239342622955291|0.6559564751142983|3.5446426014103825|1.9341170234107363|1|0|False|1|1
23152|(5-carboxy-6-methyl-5-naphthalen-1-ylheptyl)-dimethylazanium;chloride|CC(C)C(CCCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12|24|328.47600000000006|3.133000000000002|41.74|1|2|0.4761904761904761|8|2|2|24|2|0.7311474064620119|0.3966913226326955|3.7229148958883975|0.176525930376475|1|0|False|1|1
23153|6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid|CC(C)C(CCCCN(C)C)(C(=O)O)c1cccc2ccccc12|24|327.4680000000001|4.550100000000004|40.540000000000006|2|1|0.4761904761904761|8|2|2|24|2|0.7231338900736501|0.4675048172032707|2.859609301482804|-0.1617366890290666|1|0|False|1|1
23154|2,4-dichloro-6-propan-2-yloxy-1,3,5-triazine|CC(C)Oc1nc(Cl)nc(Cl)n1|12|208.048|1.9656|47.900000000000006|4|0|0.5|2|1|1|12|0|0.7447430590617379|0.3143111218959892|2.474926657561684|-0.8059757008301|1|0|False|1|1
23155|(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid|NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O|26|351.40600000000006|1.8498|108.21|3|4|0.2|7|3|3|26|4|0.5207861524869268|0.5023600854334533|2.62228074859733|0.1061296124243026|1|0|False|1|1
23156|2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)propanedinitrile|N#CC(C#N)=CN1CCc2ccccc2C1|16|209.252|1.97576|50.82|3|0|0.2307692307692307|1|2|1|16|0|0.664331027742837|0.2563550809978953|2.9025277395623785|-0.7927284770853813|1|0|False|1|1
23157|N',N'-dimethyl-N-(4-nitroacridin-9-yl)propane-1,3-diamine|CN(C)CCCNc1c2ccccc2nc2c([N+](=O)[O-])cccc12|24|324.38400000000007|3.6598000000000015|71.3|5|1|0.2777777777777778|6|3|3|24|0|0.3241605091955102|0.8777975763877909|2.2310099533112844|-1.2197827687438918|1|0|True|1|1
23159|7-(dimethylamino)-4-ethyl-4-naphthalen-1-ylheptan-3-one|CCC(=O)C(CC)(CCCN(C)C)c1cccc2ccccc12|23|311.46900000000005|4.808500000000005|20.31|2|0|0.4761904761904761|8|2|2|23|2|0.697130055421082|0.3276620879492321|2.9748579881239614|-0.3478530779724998|1|0|False|1|1
23160|2-naphthalen-1-yl-2-propan-2-yl-5-pyrrolidin-1-ylpentanenitrile|CC(C)C(C#N)(CCCN1CCCC1)c1cccc2ccccc12|24|320.48|5.133180000000006|27.03|2|0|0.5|6|3|2|24|2|0.7372006040549162|0.3650960773830764|2.767982697651851|-0.5055720384672001|0|0|False|1|1
23161|2-naphthalen-1-yl-2-propan-2-yl-5-pyrrolidin-1-ylpentanamide|CC(C)C(CCCN1CCCC1)(C(N)=O)c1cccc2ccccc12|25|338.495|4.094900000000003|46.33|2|1|0.5|7|3|2|25|2|0.8261417693586374|0.505705245851702|2.865288651624711|-0.5335077748442081|1|0|False|1|1
23164|5-(diethylamino)-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile|CCN(CC)CCCC(C#N)(c1cccc2ccccc12)C(C)C|24|322.4960000000001|5.379180000000006|27.03|2|0|0.5|8|2|2|24|2|0.6522097616874417|0.3528530860177707|2.859566184897896|-0.4650537250483625|0|0|False|1|1
23175|2-(4-methoxyphenyl)-1,3-dithiolane|COc1ccc(C2SCCS2)cc1|13|212.339|3.1738000000000017|9.23|3|0|0.4|2|2|1|13|0|0.7449309931267328|0.1866779463857125|2.2001506811829152|-0.8039942526793767|1|0|False|1|1
23177|2-[N'-(4-chlorophenyl)carbamimidoyl]-1-methyl-1-propan-2-ylguanidine|CC(C)N(C)C(N)=NC(N)=Nc1ccc(Cl)cc1|18|267.764|1.9411000000000005|80.0|1|2|0.3333333333333333|2|1|1|18|0|0.6347591804998707|0.2552992597835897|2.7695798490688386|-1.066551409041439|1|0|False|1|1
23179|2-[(2,3,6-trichlorophenyl)methylidene]propanedinitrile|N#CC(C#N)=Cc1c(Cl)ccc(Cl)c1Cl|15|257.507|4.0773600000000005|47.58|2|0|0.0|1|1|1|15|0|0.5620436255308843|0.2197994088167453|2.791764657265455|-1.152651114261473|1|0|True|1|1
23182|2,4,6-tris(4-methylphenyl)-1,3,5-triazine|Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(C)cc3)n2)cc1|27|351.4530000000001|5.797860000000005|38.67|3|0|0.125|3|4|4|27|0|0.4682114990117489|0.4495205433117066|1.5030458859773574|-0.533218574573774|0|0|False|1|1
23183|(4-carboxy-5-methyl-4-naphthalen-1-ylhexyl)-dimethylazanium;chloride|CC(C)C(CCC[NH+](C)C)(C(=O)O)c1cccc2ccccc12|23|314.449|2.742900000000001|41.74|1|2|0.45|7|2|2|23|2|0.8249762481961973|0.4031842037770125|3.733686799937149|0.1133327478019739|1|0|False|1|1
23184|5-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylpentanoic acid|CC(C)C(CCCN(C)C)(C(=O)O)c1cccc2ccccc12|23|313.44100000000003|4.160000000000003|40.540000000000006|2|1|0.45|7|2|2|23|2|0.8341527346762435|0.4763975635145271|2.8575351515855|-0.1963343323517217|1|0|False|1|1
23186|2-naphthalen-1-yl-2-propan-2-yl-5-pyrrolidin-1-ylpentanoic acid|CC(C)C(CCCN1CCCC1)(C(=O)O)c1cccc2ccccc12|25|339.47900000000004|4.694200000000004|40.540000000000006|2|1|0.5|7|3|2|25|2|0.7950763568135478|0.4893414461006041|2.8159144371068336|-0.435889228603628|1|0|False|1|1
23187|ethanol;5-ethyl-5-phenyl-1-(piperidin-1-ylmethyl)-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)NC(=O)N(CN2CCCCC2)C1=O|24|329.40000000000015|1.8562|69.72|4|1|0.5|4|3|1|24|2|0.8561499290375815|0.5204057097151272|2.866418906583585|-0.7044013682780749|1|0|False|1|1
23188|5-ethyl-5-phenyl-1-(piperidin-1-ylmethyl)-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)NC(=O)N(CN2CCCCC2)C1=O|24|329.40000000000015|1.8562|69.72|4|1|0.5|4|3|1|24|2|0.8561499290375815|0.5204057097151272|2.866418906583585|-0.7044013682780749|1|0|False|1|1
23190|(2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1nccc2c1ncn2C1OC(CO)C(O)C1O|19|266.257|-1.3750000000000009|126.65|8|4|0.4545454545454545|2|3|2|19|8|0.5275658981283201|0.2793960532890429|3.656019022097176|1.2390070639558106|1|0|False|1|1
23191|6-chloro-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine|COc1ccc(Nc2nc(Cl)nc(Nc3ccc(OC)cc3)n2)cc1|25|357.8010000000001|4.029400000000002|81.19|7|2|0.1176470588235294|6|3|3|25|0|0.6888095446711695|0.764529193878931|1.9430685438689483|-0.7928152489849838|1|0|False|1|1
23194|undecylbenzene|CCCCCCCCCCCc1ccccc1|17|232.411|5.759900000000005|0.0|0|0|0.6470588235294118|10|1|1|17|0|0.4498339661224316|0.1680104758972725|1.4375207356867108|0.0829880509028647|0|0|False|1|1
23198|3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid|O=C(O)CCc1ccc(N(CCCl)CCCl)cc1|18|290.18999999999994|2.987800000000002|40.54|2|1|0.4615384615384615|8|1|1|18|0|0.748217728649743|0.3162292654976928|2.190750502914991|-0.3107342461154611|1|0|True|1|1
23206|2-methoxy-N-(methylcarbamoyl)benzamide|CNC(=O)NC(=O)c1ccccc1OC|15|208.217|0.7644|67.43|3|2|0.2|2|1|1|15|0|0.7537142156242597|0.3419798200082689|1.667820173212924|-1.3460862120654464|1|0|False|1|1
23207|2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-(dimethylamino)-2-oxoethyl]benzamide|CN(C)C(=O)CNC(=O)c1ccccc1OCC(=O)N(C)C|22|307.35|-0.0283999999999993|78.95|4|1|0.4|6|1|1|22|0|0.8004142669742745|0.5067447576880997|1.9845976727017511|-1.6670837786709318|1|0|False|1|1
23209|2-[2-(dimethylamino)-2-oxoethoxy]benzamide|CN(C)C(=O)COc1ccccc1C(N)=O|16|222.244|0.2525|72.63|3|1|0.2727272727272727|4|1|1|16|0|0.7933802346740098|0.3874787724249635|1.7670053626470814|-1.6265974099041876|1|0|False|1|1
23210|2-[2-(dimethylcarbamoyl)phenoxy]acetic acid|CN(C)C(=O)c1ccccc1OCC(=O)O|16|223.22799999999995|0.8517999999999999|66.84|3|1|0.2727272727272727|4|1|1|16|0|0.8213528151153597|0.3906750582837026|1.7092025003930562|-1.3228033572632814|1|0|False|1|1
23211|N,N-dimethyl-3-(5-nitrofuran-2-yl)prop-2-enamide|CN(C)C(=O)C=Cc1ccc([N+](=O)[O-])o1|15|210.189|1.2892|76.59|4|0|0.2222222222222222|3|1|1|15|0|0.4275605640787182|0.362434815090182|2.568412349573148|-1.3290587203812534|1|0|False|1|1
23213|2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylethanone;dihydrochloride|O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1|25|338.40700000000004|2.4158|42.010000000000005|5|0|0.35|5|4|2|25|0|0.783432448792788|0.5997358141537434|1.9058348120602169|-1.0587629144650563|1|0|False|1|1
23214|2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylethanone|O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1|25|338.40700000000004|2.4158|42.010000000000005|5|0|0.35|5|4|2|25|0|0.783432448792788|0.5997358141537434|1.9058348120602169|-1.0587629144650563|1|0|False|1|1
23215|1-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone;dihydrochloride|O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2|28|382.41600000000017|2.1445|60.47000000000001|7|0|0.3809523809523809|5|5|2|28|0|0.7345399033494666|0.5626393118526632|2.1883789997136347|-0.9387606782543364|1|0|False|1|1
23216|1-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone|O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2|28|382.41600000000017|2.1445|60.47000000000001|7|0|0.3809523809523809|5|5|2|28|0|0.7345399033494666|0.5626393118526632|2.1883789997136347|-0.9387606782543364|1|0|False|1|1
23219|1-carbamoyl-3-(2-phenylethyl)urea|NC(=O)NC(=O)NCCc1ccccc1|15|207.233|0.6069999999999993|84.22|2|3|0.2|3|1|1|15|0|0.6779357958091365|0.2726343892169965|1.682928723199522|-1.2203385549079266|1|0|False|1|1
23220|3-carbamoyl-1-methyl-1-(2-phenylethyl)urea|CN(CCc1ccccc1)C(=O)NC(N)=O|16|221.26|0.9492|75.43|2|2|0.2727272727272727|3|1|1|16|0|0.7968910510609746|0.3087780048608159|1.9662428809427368|-1.2022057298947313|1|0|False|1|1
23221|1-carbamoyl-3-(3-phenylpropyl)urea|NC(=O)NC(=O)NCCCc1ccccc1|16|221.26|0.9970999999999992|84.22|2|3|0.2727272727272727|4|1|1|16|0|0.6624472487784547|0.2941147553873782|1.7310069368867929|-1.1705323268366812|1|0|False|1|1
23222|1-carbamoyl-3-(4-phenylbutyl)urea|NC(=O)NC(=O)NCCCCc1ccccc1|17|235.287|1.387199999999999|84.22|2|3|0.3333333333333333|5|1|1|17|0|0.6736121733913644|0.308400494789038|1.7540656203020948|-0.9889742830397588|1|0|False|1|1
23223|1-carbamoyl-3-[2-(4-methoxyphenyl)ethyl]urea|COc1ccc(CCNC(=O)NC(N)=O)cc1|17|237.259|0.6155999999999999|93.45|3|3|0.2727272727272727|4|1|1|17|0|0.7159977871290675|0.359230737220594|1.749745141578689|-1.075695178069747|1|0|False|1|1
23226|5-(diethylamino)-2-naphthalen-1-ylpentanenitrile|CCN(CC)CCCC(C#N)c1cccc2ccccc12|21|280.415|4.568980000000004|27.03|2|0|0.4210526315789473|7|2|2|21|2|0.7425812712542184|0.3492151600585231|2.7210043836592206|-0.9046469844859192|1|0|False|1|1
23230|N-[4-(4-formamidophenyl)sulfonylphenyl]formamide|O=CNc1ccc(S(=O)(=O)c2ccc(NC=O)cc2)cc1|21|304.327|1.656|92.34|4|2|0.0|6|2|2|21|0|0.7937570868658631|0.7402285361134676|2.2142188485938394|-0.7918432306016857|1|0|False|1|1
23240|2-hexyl-1,3-benzoxazole|CCCCCCc1nc2ccccc2o1|15|203.28500000000005|3.950600000000003|26.03|2|0|0.4615384615384615|5|2|2|15|0|0.6875257148279006|0.3167855493349306|1.84737892299972|-0.7451989069201932|1|0|False|1|1
23241|2-heptyl-1,3-benzoxazole|CCCCCCCc1nc2ccccc2o1|16|217.312|4.340700000000004|26.03|2|0|0.5|6|2|2|16|0|0.6725534258842676|0.3242434170401811|1.85886435096208|-0.6986239752376812|1|0|False|1|1
23247|7-bicyclo[4.2.0]octa-1,3,5-trienyl(phenyl)methanone|O=C(c1ccccc1)C1Cc2ccccc21|16|208.26|3.209200000000002|17.07|1|0|0.1333333333333333|2|3|2|16|2|0.6924704285179145|0.2070460760482817|2.205251218935448|-0.1967522206379437|1|0|False|1|1
23248|1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone|O=C(Cc1ccccc1)C1Cc2ccccc21|17|222.287|3.138100000000001|17.07|1|0|0.1875|3|3|2|17|2|0.7793657310351348|0.226733943971186|2.2872979604522232|-0.225211353092647|1|0|False|1|1
23251|N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethylidene]hydroxylamine|ON=C(Cc1ccccc1)C1Cc2ccccc21|18|237.302|3.399200000000002|32.59|2|1|0.1875|3|3|2|18|2|0.4950745548665508|0.3810566912809301|2.76584302521316|-0.2315474732934499|1|0|False|1|1
23253|1-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethylideneamino]oxypropan-2-ol|CC(=NOCC(C)O)C1Cc2ccccc21|16|219.284|2.0996|41.82|3|1|0.4615384615384615|4|2|1|16|4|0.6220999981684057|0.359961459375838|3.5358055972678644|0.0345220959433518|1|0|False|1|1
23255|1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-prop-2-enoxyethanimine|C=CCON=C(C)C1Cc2ccccc21|15|201.269|2.9048000000000016|21.59|2|0|0.3076923076923077|4|2|1|15|2|0.3175006781579113|0.2084438632184877|3.264206851619518|-0.1235557947123266|1|0|False|1|1
23262|2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine|CN(C)CCOC1Cc2ccccc2Sc2ccc(Cl)cc21|22|333.88400000000007|4.666600000000004|12.47|3|0|0.3333333333333333|4|3|2|22|2|0.8066087487595284|0.3706661013242516|2.9458506039302907|-0.6922314401230864|1|0|False|1|1
23263|3,6-diphenyl-1,2,4,5-tetrazine|c1ccc(-c2nnc(-c3ccccc3)nn2)cc1|18|234.26200000000003|2.6006|51.56|4|0|0.0|2|3|3|18|0|0.6835141078749749|0.5153092325848332|1.6993721038487235|-0.6366695200691166|1|0|False|1|1
23265|2-chloro-N-phenylbenzamide|O=C(Nc1ccccc1)c1ccccc1Cl|16|231.682|3.5923000000000016|29.1|1|1|0.0|2|2|2|16|0|0.840932652048911|0.2848550855015279|1.217550147589133|-1.7889628027616251|1|0|False|1|1
23270|4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid|Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c23)cc1|30|473.5060000000002|1.99152|178.13|8|3|0.0588235294117647|5|3|3|30|0|0.2817736516345788|0.496007732739988|2.6471846096612683|-0.3658828941500933|1|0|False|1|1
23271|1,5-dichloro-4,8-dihydroxyanthracene-9,10-dione|O=C1c2c(O)ccc(Cl)c2C(=O)c2c(O)ccc(Cl)c21|20|309.104|3.18|74.6|4|2|0.0|0|3|2|20|0|0.6686182087850807|0.581994337462394|2.356059385135026|0.30210669220235|1|0|True|1|1
23273|3-[2-(dimethylamino)ethyl]-N,N-dimethyl-1H-indol-5-amine|CN(C)CCc1c[nH]c2ccc(N(C)C)cc12|17|231.343|2.338|22.270000000000003|2|1|0.4285714285714285|4|2|2|17|0|0.872238221183614|0.3622754481378724|2.1787755834772184|-0.6359266828348529|1|0|False|1|1
23276|3-[(dimethylamino)methyl]-N,N-dimethyl-1H-indol-5-amine|CN(C)Cc1c[nH]c2ccc(N(C)C)cc12|16|217.316|2.2955000000000005|22.270000000000003|2|1|0.3846153846153846|3|2|2|16|0|0.8519004906032942|0.3385056144184328|2.202197076746934|-0.9969044259677812|1|0|False|1|1
23278|[5-(dimethylamino)-1H-indol-3-yl]-phenylmethanone|CN(C)c1ccc2[nH]cc(C(=O)c3ccccc3)c2c1|20|264.328|3.464900000000002|36.1|2|1|0.1176470588235294|3|3|3|20|0|0.7352924012840564|0.442571797172505|1.9370364431647165|-0.6910150342095348|1|0|False|1|1
23279|3-benzyl-N,N-dimethyl-1H-indol-5-amine|CN(C)c1ccc2[nH]cc(Cc3ccccc3)c2c1|19|250.345|3.824700000000002|19.03|1|1|0.1764705882352941|3|3|3|19|0|0.7482995394437673|0.3143785128764724|1.902394677790252|-0.5635752837957103|1|0|False|1|1
23287|diphenyl-(2-pyridin-4-ylcyclopropyl)methanol|OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1|23|301.389|4.121200000000004|33.120000000000005|2|1|0.1904761904761904|4|4|3|23|4|0.7860311388000866|0.476288610607803|3.0052149039431404|-0.1007454376718739|1|0|False|1|1
23288|N,N-dimethyl-3-(piperidin-1-ylmethyl)-1H-indol-5-amine|CN(C)c1ccc2[nH]cc(CN3CCCCC3)c2c1|19|257.38099999999986|3.219800000000002|22.270000000000003|2|1|0.5|3|3|2|19|0|0.9117790156676574|0.3562693858762109|2.073570901566475|-1.2413885779052425|1|0|False|1|1
23289|2-bromo-1-[5-(dimethylamino)-1H-indol-3-yl]ethanone|CN(C)c1ccc2[nH]cc(C(=O)CBr)c2c1|16|281.153|2.811500000000001|36.1|2|1|0.25|3|2|2|16|0|0.6933846765822107|0.4077930086752637|2.386247076746935|-0.9085988176044184|1|0|False|1|1
23299|6-chloro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-benzimidazole|FC(F)(F)C(F)(F)C(F)(F)c1nc2ccc(Cl)cc2[nH]1|20|320.595|4.505700000000001|28.68|1|1|0.3|2|2|2|20|0|0.8105905671638728|0.312930396296265|2.6930947894742765|-1.1752044323616055|1|0|False|1|1
23306|2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride|COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC|27|364.4210000000001|4.074520000000003|41.02|4|0|0.2272727272727272|4|4|4|27|0|0.3108868164193556|0.5659600888825032|2.5830842614331626|0.327756347998411|1|0|True|1|1
23307|2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium|COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC|27|364.4210000000001|4.074520000000003|41.02|4|0|0.2272727272727272|4|4|4|27|0|0.3108868164193556|0.5659600888825032|2.5830842614331626|0.327756347998411|1|0|True|1|1
23309|2-bromo-N-(2-tert-butyl-6-methylphenyl)acetamide|Cc1cccc(C(C)(C)C)c1NC(=O)CBr|16|284.197|3.6259200000000016|29.1|1|1|0.4615384615384615|2|1|1|16|0|0.8255387015895708|0.2133649507198239|2.163142980842837|-1.003235070190531|1|0|False|1|1
23314|trimethyl-[[5-(trimethylazaniumyl)-1H-indol-3-yl]methyl]azanium;diiodide|C[N+](C)(C)Cc1c[nH]c2ccc([N+](C)(C)C)cc12|18|247.386|2.5708|15.79|0|1|0.4666666666666667|3|2|2|18|0|0.8024593095162201|0.244690366419394|3.181941387530376|0.2607502867785833|1|0|False|1|1
23315|trimethyl-[[5-(trimethylazaniumyl)-1H-indol-3-yl]methyl]azanium|C[N+](C)(C)Cc1c[nH]c2ccc([N+](C)(C)C)cc12|18|247.386|2.5708|15.79|0|1|0.4666666666666667|3|2|2|18|0|0.8024593095162201|0.244690366419394|3.181941387530376|0.2607502867785833|1|0|False|1|1
23316|1-[5-(dimethylamino)-1H-indol-3-yl]-2,2,2-trifluoroethanone|CN(C)c1ccc2[nH]cc(C(=O)C(F)(F)F)c2c1|18|256.2269999999999|2.978900000000001|36.1|2|1|0.25|2|2|2|18|0|0.8383881623928066|0.3683793711455811|2.4084375413765304|-0.9215330228903166|1|0|False|1|1
23317|2-(diethylamino)-1-[5-(dimethylamino)-1H-indol-3-yl]ethanone|CCN(CC)CC(=O)c1c[nH]c2ccc(N(C)C)cc12|20|273.38000000000005|2.758400000000001|39.34|3|1|0.4375|6|2|2|20|0|0.8226193167768311|0.5522455912089215|2.3385899212655623|-1.1581328541433349|1|0|False|1|1
23319|[4-[6-(4-azaniumylphenoxy)hexoxy]phenyl]azanium;dichloride|[NH3+]c1ccc(OCCCCCCOc2ccc([NH3+])cc2)cc1|22|302.418|2.451599999999999|73.74000000000001|2|2|0.3333333333333333|9|2|2|22|0|0.6982543244279397|0.4562041698560792|3.018264386552993|-0.2037390809016727|0|0|True|1|1
23320|4-[6-(4-aminophenoxy)hexoxy]aniline|Nc1ccc(OCCCCCCOc2ccc(N)cc2)cc1|22|300.402|3.869200000000002|70.5|4|2|0.3333333333333333|9|2|2|22|0|0.5445600249826504|0.6527500502352188|1.721342751937609|-0.2132295125559772|1|0|True|1|1
23324|N-(1-methoxy-9H-fluoren-2-yl)acetamide|COc1c(NC(C)=O)ccc2c1Cc1ccccc1-2|19|253.301|3.224800000000002|38.33|2|1|0.1875|2|3|2|19|0|0.7611353624949803|0.373490922631775|2.090546379421955|-0.3240256694588314|1|0|False|1|1
23325|(1-methoxy-9H-fluoren-2-yl)azanium;chloride|COc1c([NH3+])ccc2c1Cc1ccccc1-2|16|212.272|2.1398|36.870000000000005|1|1|0.1428571428571428|1|3|2|16|0|0.6588974956294914|0.2722232023795711|2.8709735589603724|0.3208607968165688|1|0|False|1|1
23326|1-methoxy-9H-fluoren-2-amine|COc1c(N)ccc2c1Cc1ccccc1-2|16|211.264|2.848600000000001|35.25|2|1|0.1428571428571428|1|3|2|16|0|0.6280458245299809|0.324899432071206|2.171763859963717|0.2643102832468375|1|0|False|1|1
23328|triethyl(2-pyridin-2-ylethyl)azanium;iodide|CC[N+](CC)(CC)CCc1ccccn1|15|207.341|2.5006000000000004|12.89|1|0|0.6153846153846154|6|1|1|15|0|0.6531367699438815|0.1611903536911921|2.631363888034686|-0.9374576048429268|1|0|False|1|1
23329|triethyl(2-pyridin-2-ylethyl)azanium|CC[N+](CC)(CC)CCc1ccccn1|15|207.341|2.5006000000000004|12.89|1|0|0.6153846153846154|6|1|1|15|0|0.6531367699438815|0.1611903536911921|2.631363888034686|-0.9374576048429268|1|0|False|1|1
23333|bis(2-chloroethyl)-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]azanium;chloride|Cc1cc2nc(C[NH+](CCCl)CCCl)[nH]c2cc1C|19|301.24100000000004|2.04224|33.120000000000005|1|2|0.5|6|2|2|19|0|0.7866101944452711|0.3720842101301146|3.8943319623924415|-0.9271616880512|1|0|False|1|1
23334|2-chloro-N-(2-chloroethyl)-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]ethanamine|Cc1cc2nc(CN(CCCl)CCCl)[nH]c2cc1C|19|300.23300000000006|3.459340000000002|31.92|2|1|0.5|6|2|2|19|0|0.828543894004583|0.4417776887349038|2.5988622962095675|-1.516859764685884|1|0|False|1|1
23335|(6aR)-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol|COc1cc2c3c(c1O)-c1ccccc1CC3NCC2|20|267.32800000000003|2.8107|41.49|3|2|0.2941176470588235|1|4|2|20|2|0.8345216244036563|0.4461938781363852|2.949551757557481|1.6853045841812695|1|0|False|1|1
23341|1-chloro-2-(4-chlorophenoxy)benzene|Clc1ccc(Oc2ccccc2Cl)cc1|15|239.101|4.785700000000003|9.23|1|0|0.0|2|2|2|15|0|0.7317768570467342|0.1851995762885012|1.3777620991259203|-1.09630093792392|1|0|False|1|1
23343|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-[2-(pyridine-3-carbonyl)pyrrol-1-yl]ethyl]azanium|CC[NH+](CC)CCn1cccc1C(=O)c1cccnc1|20|272.372|1.0388|39.33|3|1|0.375|7|2|2|20|0|0.7650055201744653|0.5354029033049726|3.47920405450075|-0.90948737406894|1|0|False|1|1
23344|[1-[2-(diethylamino)ethyl]pyrrol-2-yl]-pyridin-3-ylmethanone|CCN(CC)CCn1cccc1C(=O)c1cccnc1|20|271.36400000000003|2.4559000000000006|38.13|4|0|0.375|7|2|2|20|0|0.7260286446009454|0.5295570503308086|2.3369813824359724|-1.512898180687941|1|0|False|1|1
23345|1-benzylisoquinoline|c1ccc(Cc2nccc3ccccc23)cc1|17|219.287|3.8256000000000014|12.89|1|0|0.0625|2|3|3|17|0|0.6380542642945316|0.2172050800615476|1.6353435049174792|-0.3072724518804353|1|0|False|1|1
23346|N-[acetamido(phenyl)methyl]acetamide|CC(=O)NC(NC(C)=O)c1ccccc1|15|206.245|0.9573999999999998|58.2|2|2|0.2727272727272727|3|1|1|15|0|0.7235036511184852|0.2952654399543462|2.038968015614424|-0.3961006290469199|1|0|False|1|1
23347|2-(thiophen-2-yldisulfanyl)thiophene|c1csc(SSc2cccs2)c1|12|230.404|4.609000000000002|0.0|4|0|0.0|3|2|2|12|0|0.7062634666354898|0.5383975651537667|3.189964638330914|-0.7218526326055082|1|0|False|1|1
23348|N,N-diethyl-2-[4-(3-phenyl-1H-indol-2-yl)phenoxy]ethanamine|CCN(CC)CCOc1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1|29|384.52300000000014|6.222500000000006|28.26|2|1|0.2307692307692307|8|4|4|29|0|0.3903562721160135|0.4367579226341812|2.0679107133764294|-0.6472178049135825|0|0|False|1|1
23355|4-[1-hydroxy-2-(2-methylpropylamino)ethyl]benzene-1,2-diol|CC(C)CNCC(O)c1ccc(O)c(O)c1|16|225.288|1.3767999999999996|72.72|4|4|0.5|5|1|1|16|2|0.5711705384488371|0.3383245067357768|2.6199892922426464|0.373503757156975|1|0|True|1|1
23360|1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride|CC(C)NCC(O)c1ccccc1Cl|14|213.708|2.3714000000000004|32.26|2|2|0.4545454545454545|4|1|1|14|2|0.8051643622436494|0.2778895395539627|2.354696612077083|-0.7112007942308717|1|0|False|1|1
23361|3-tert-butyl-2-hydroxy-6-methylbenzoic acid|Cc1ccc(C(C)(C)C)c(O)c1C(=O)O|15|208.257|2.6963200000000005|57.53|2|2|0.4166666666666667|1|1|1|15|0|0.7455834222519098|0.261990297292385|2.156072794917277|0.3461519326535467|1|0|False|1|1
23366|2-chloro-3-[4-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]sulfonylanilino]naphthalene-1,4-dione|O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)c3ccc(NC4=C(Cl)C(=O)c5ccccc5C4=O)cc3)cc2)C(=O)c2ccccc21|43|629.4770000000002|6.402400000000005|126.48|8|2|0.0|6|6|4|43|0|0.2509891822422923|0.5370405909456617|2.559381092213984|-0.4717921719832091|0|1|True|1|1
23369|2-chloro-7-nitro-9H-fluorene|O=[N+]([O-])c1ccc2c(c1)Cc1cc(Cl)ccc1-2|17|245.665|3.8194000000000017|43.14|2|0|0.0769230769230769|1|3|2|17|0|0.4831569679248083|0.2989464845390621|2.032038697225172|-1.2183948219260532|1|0|False|1|1
23373|2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfonyl]propanoic acid|NC(CS(=O)(=O)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O|23|383.29700000000014|1.2973|100.7|5|2|0.5|10|1|1|23|2|0.5909667587918334|0.4383924211672848|3.0745865163497683|-0.7724826381231478|1|0|True|1|1
23380|N,N'-dibenzyl-N,N'-bis(2-chloroethyl)butane-1,4-diamine|ClCCN(CCCCN(CCCl)Cc1ccccc1)Cc1ccccc1|26|393.402|5.248600000000005|6.48|2|0|0.4545454545454545|13|2|2|26|0|0.3388583930771753|0.1816119233333149|2.121434335568216|-0.6325395428657307|0|0|False|1|1
23384|6-bromonaphthalene-1,2-dione|O=C1C=Cc2cc(Br)ccc2C1=O|13|237.052|2.2277|34.14|2|0|0.0|0|2|1|13|0|0.6480849496389218|0.1869608260447352|2.3111666730857507|0.6286796945062308|1|0|True|1|1
23385|N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine|CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12|16|219.244|2.1377|62.17|3|1|0.2727272727272727|3|2|2|16|0|0.6350424019775386|0.5288914337904171|2.192328545278404|-1.2842864224269332|1|0|False|1|1
23386|indeno[1,2-b]quinoxalin-11-one|O=C1c2ccccc2-c2nc3ccccc3nc21|18|232.242|2.8412000000000006|42.85|3|0|0.0|0|4|3|18|0|0.4679036257051168|0.3781050912405649|1.901663031216879|-0.1229007521882777|1|0|False|1|1
23387|4-chloro-2-[(3,4-dimethylphenyl)methyl]phenol|Cc1ccc(Cc2cc(Cl)ccc2O)cc1C|17|246.737|4.253240000000003|20.23|1|1|0.2|2|2|2|17|0|0.8398573507937567|0.267341491389497|1.7872770564723073|-0.4683375324677236|1|0|False|1|1
23388|N-(furan-2-ylmethylideneamino)pyridine-4-carboxamide|O=C(NN=Cc1ccco1)c1ccncc1|16|215.212|1.4385|67.49000000000001|4|1|0.0|3|2|2|16|0|0.6218157582679217|0.6111058867256552|2.124913778130656|-2.208667315334844|1|0|False|1|1
23389|N-(9H-fluoren-2-yl)formamide|O=CNc1ccc2c(c1)Cc1ccccc1-2|16|209.248|2.826100000000001|29.1|1|1|0.0714285714285714|2|3|2|16|0|0.6459079419526673|0.2771414758565474|2.0981406193745187|-0.5032138380043313|1|0|False|1|1
23390|[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;chloride|COc1cccc(C=NNC(=O)C[N+](C)(C)C)c1O|19|266.321|0.5570999999999997|70.92|4|2|0.3846153846153846|5|1|1|19|0|0.4644995503982583|0.4925408665632052|2.5595186267824364|-0.8547293989254999|1|0|True|1|1
23391|[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium|COc1cccc(C=NNC(=O)C[N+](C)(C)C)c1O|19|266.321|0.5570999999999997|70.92|4|2|0.3846153846153846|5|1|1|19|0|0.4644995503982583|0.4925408665632052|2.5595186267824364|-0.8547293989254999|1|0|True|1|1
23398|N-[(7S)-10-(diethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|CCN(CC)c1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2|32|440.5400000000003|3.7092000000000014|77.10000000000001|6|1|0.44|7|3|2|32|2|0.7073806686173439|0.8157143578435753|3.200133519609002|0.3317385500610781|1|0|False|1|1
23402|4-chloro-3-pentadecylphenol|CCCCCCCCCCCCCCCc1cc(O)ccc1Cl|23|338.963|7.679300000000008|20.23|1|1|0.7142857142857143|14|1|1|23|0|0.3446846868973669|0.1770936034609001|1.9638034093374688|0.1761318482387696|0|0|False|1|1
23418|5-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC|20|274.324|1.55742|96.28|6|2|0.2857142857142857|4|2|2|20|0|0.8778580767217157|0.6666840963687357|2.246815096090737|-0.163513986607615|1|0|False|1|1
23428|N-phenyloctanamide|CCCCCCCC(=O)Nc1ccccc1|16|219.32800000000003|3.9856000000000025|29.1|1|1|0.5|7|1|1|16|0|0.6902555777651839|0.2342432087134262|1.356415030532279|-0.8316190396299249|1|0|False|1|1
23430|1-(2-benzoylpyrrol-1-yl)propan-2-yl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate|CC(Cn1cccc1C(=O)c1ccccc1)[NH+](C)C|19|257.357|1.2521|26.44|2|1|0.3125|5|2|2|19|2|0.8018468080601456|0.3893554933706647|3.510811520975081|-0.7325964887635419|1|0|False|1|1
23431|[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-phenylmethanone|CC(Cn1cccc1C(=O)c1ccccc1)N(C)C|19|256.349|2.669200000000001|25.24|3|0|0.3125|5|2|2|19|2|0.7684543749612873|0.4044601880544271|2.6775552074772584|-1.0267548921452734|1|0|False|1|1
23434|(16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol|COc1ccc2c(c1)CCC1C2CCC2(C)C(O)C(O)CC12|22|302.414|2.883000000000001|49.69|3|2|0.6842105263157895|1|4|1|22|12|0.8384455010999579|0.3438631535819957|3.7453241173057528|2.0458696037490096|1|0|False|1|1
23436|1-chloro-4-phenoxybenzene|Clc1ccc(Oc2ccccc2)cc1|14|204.656|4.1323000000000025|9.23|1|0|0.0|2|2|2|14|0|0.7148166793960394|0.1787204549983664|1.2101507545476728|-0.8857491580538644|1|0|False|1|1
23439|N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzenesulfonamide|CCCCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1|20|331.85|3.334900000000002|71.95|5|1|0.3333333333333333|6|2|2|20|0|0.8807815523110708|0.8032187152806598|2.0565905206661625|-2.3865001499965395|1|0|False|1|1
23442|6-methoxy-3,3,12-trimethyl-7H-pyrano[2,3-c]acridin-7-ol|COc1cc2c(c3c1C(O)c1ccccc1N3C)C=CC(C)(C)O2|24|323.3920000000001|4.042400000000003|41.93000000000001|4|1|0.3|1|4|2|24|2|0.8597693361805249|0.5480022005651373|3.44206147766483|1.5454935202932667|1|0|False|1|1
23445|disodium;3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoate|O=C([O-])C(Cc1cc(I)c(O)c(I)c1)c1ccccc1|20|493.0580000000001|2.6776|60.36|3|1|0.1333333333333333|4|2|2|20|2|0.6674791017460273|0.689658232852332|3.198696628548558|0.03038519372052|1|0|False|1|1
23446|N,N-dimethyl-3-(morpholin-4-ylmethyl)-1H-indol-5-amine|CN(C)c1ccc2[nH]cc(CN3CCOCC3)c2c1|19|259.3529999999999|2.0661|31.500000000000004|3|1|0.4666666666666667|3|3|2|19|0|0.9153203246170952|0.4681791394106793|2.156010901566475|-1.4874983229407632|1|0|False|1|1
23448|2,4-dichloro-1-(4-chlorophenyl)benzene|Clc1ccc(-c2ccc(Cl)cc2Cl)cc1|15|257.547|5.313800000000001|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.459385866056664|-0.9329733697272066|0|0|False|1|1
23449|2-amino-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid|NC(C(=O)O)c1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1|23|762.845|4.687300000000002|92.78000000000002|4|3|0.0714285714285714|4|2|2|23|2|0.3940125527595415|0.5894158364251749|3.539772730400127|0.3252935883110218|0|0|False|1|1
23451|(2-methylphenyl)-(4-nitrophenyl)diazene|Cc1ccccc1N=Nc1ccc([N+](=O)[O-])cc1|18|241.25000000000003|4.318620000000003|67.86|4|0|0.0769230769230769|3|2|2|18|0|0.4558793973685757|0.5411822190074143|2.111986466715896|-1.459848954680656|1|0|True|1|1
23452|9-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroacridine|CN1CCN(c2c3c(nc4ccccc24)CCCC3)CC1|21|281.403|2.865400000000001|19.37|3|0|0.5|1|4|2|21|0|0.8010406032604739|0.3136715882999934|2.1814999479755937|-1.0251778259203237|1|0|False|1|1
23453|9-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydroacridine|c1ccc(N2CCN(c3c4c(nc5ccccc35)CCCC4)CC2)cc1|26|343.4740000000002|4.440200000000004|19.37|3|0|0.3478260869565217|2|5|3|26|0|0.6856154641042375|0.3974506109538391|2.0940892527772714|-1.0194487723305|1|0|False|1|1
23455|[3-hydroxy-3-(3-phenyl-1,2-oxazol-5-yl)propyl]-dimethylazanium;chloride|C[NH+](C)CCC(O)c1cc(-c2ccccc2)no1|18|247.318|0.9096000000000002|50.7|3|2|0.3571428571428571|5|2|2|18|2|0.8254473464176665|0.5581572430960483|3.737957410938423|-0.3724868887222721|1|0|False|1|1
23456|3-(dimethylamino)-1-(3-phenyl-1,2-oxazol-5-yl)propan-1-ol|CN(C)CCC(O)c1cc(-c2ccccc2)no1|18|246.31|2.3267|49.5|4|1|0.3571428571428571|5|2|2|18|2|0.8792917741081823|0.6520558438471833|2.7016053747393283|-0.8398277315366053|1|0|False|1|1
23457|(2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium;iodide|C[N+](C)(Cc1ccccc1Cl)CC1CCC(CNCc2ccccc2Cl)CC1|28|420.4480000000001|6.166000000000007|12.03|1|1|0.5|8|3|2|28|0|0.5041056952358238|0.317601798816052|2.549292929278048|-0.5626131269984357|0|0|False|1|1
23458|(2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium|C[N+](C)(Cc1ccccc1Cl)CC1CCC(CNCc2ccccc2Cl)CC1|28|420.4480000000001|6.166000000000007|12.03|1|1|0.5|8|3|2|28|0|0.5041056952358238|0.317601798816052|2.549292929278048|-0.5626131269984357|0|0|False|1|1
23464|1-[2-(2-bromo-6-methoxybenzoyl)pyrrol-1-yl]propan-2-yl-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate|COc1cccc(Br)c1C(=O)c1cccn1CC(C)[NH+](C)C|22|366.2790000000001|2.0232|35.67|3|1|0.3529411764705882|6|2|2|22|2|0.7945325445750048|0.5857237478181718|3.821310274259962|-0.5818554985796044|1|0|False|1|1
23465|(2-bromo-6-methoxyphenyl)-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]methanone|COc1cccc(Br)c1C(=O)c1cccn1CC(C)N(C)C|22|365.2710000000001|3.4403000000000024|34.47|4|0|0.3529411764705882|6|2|2|22|2|0.7359076010830212|0.5729287784706907|3.0852671973368846|-0.8359013924092814|1|0|False|1|1
23466|2-methyl-N-phenylbenzamide|Cc1ccccc1C(=O)Nc1ccccc1|16|211.264|3.247320000000001|29.1|1|1|0.0714285714285714|2|2|2|16|0|0.8112788228538133|0.2785682277566977|1.2106752312011757|-1.5475686812684877|1|0|False|1|1
23476|1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride|NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1|33|446.6390000000002|4.119200000000003|52.81000000000001|4|1|0.5357142857142857|6|5|2|33|0|0.7253072770707405|0.804279562380338|2.584673717880277|-0.6464122839468364|1|1|False|1|1
23479|N-tert-butyl-4,4-diphenylbutan-2-amine;hydrochloride|CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C|21|281.44300000000004|4.985200000000004|12.03|1|1|0.4|5|2|2|21|2|0.8142368841249362|0.289605313716692|2.485454905171606|-0.2238155472835905|1|0|False|1|1
23480|N-tert-butyl-4,4-diphenylbutan-2-amine|CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C|21|281.44300000000004|4.985200000000004|12.03|1|1|0.4|5|2|2|21|2|0.8142368841249362|0.289605313716692|2.485454905171606|-0.2238155472835905|1|0|False|1|1
23481|N-methyl-1-(3,4,5-trimethoxyphenyl)pent-4-en-2-amine|C=CCC(Cc1cc(OC)c(OC)c(OC)c1)NC|19|265.353|2.4190000000000005|39.72|4|1|0.4666666666666667|8|1|1|19|2|0.7327774566404853|0.4338705044544655|2.6968100026095563|0.6476533555656157|1|0|False|1|1
23486|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[1-[2-(2-phenylacetyl)pyrrol-1-yl]propan-2-yl]azanium|CC(Cn1cccc1C(=O)Cc1ccccc1)[NH+](C)C|20|271.384|1.4465|26.44|2|1|0.3529411764705882|6|2|2|20|2|0.7908674105469072|0.4002485771226525|3.534738646530576|-0.501985516288765|1|0|False|1|1
23487|1-[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-2-phenylethanone|CC(Cn1cccc1C(=O)Cc1ccccc1)N(C)C|20|270.376|2.8636000000000017|25.24|3|0|0.3529411764705882|6|2|2|20|2|0.7541568922647396|0.4148858384653121|2.7461210641129945|-0.7814359995014099|1|0|False|1|1
23489|dimethyl-[2-[N-(thiophen-2-ylmethyl)anilino]ethyl]azanium;chloride|C[NH+](C)CCN(Cc1cccs1)c1ccccc1|18|261.41400000000004|1.8992000000000004|7.680000000000001|2|1|0.3333333333333333|6|2|2|18|0|0.8343569165166719|0.2922796294887016|3.0761192721457604|-1.6298430021522718|1|0|False|1|1
23498|N,N-diethyl-1,2,3,4-tetrahydroacridine-9-carboxamide|CCN(CC)C(=O)c1c2c(nc3ccccc13)CCCC2|21|282.38700000000006|3.595600000000003|33.2|2|0|0.4444444444444444|3|3|2|21|0|0.8615420154941528|0.337333118516859|2.1389328512014|-1.250134959738762|1|0|False|1|1
23499|piperidin-1-yl(1,2,3,4-tetrahydroacridin-9-yl)methanone|O=C(c1c2c(nc3ccccc13)CCCC2)N1CCCCC1|22|294.398|3.739700000000002|33.2|2|0|0.4736842105263157|1|4|2|22|0|0.8024607906180026|0.2948280328953866|2.0412258423938567|-1.181203553232282|1|0|False|1|1
23500|N,N-diethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxamide|CCN(CC)C(=O)c1c2c(nc3ccccc13)CCCCC2|22|296.4140000000001|3.985700000000003|33.2|2|0|0.4736842105263157|3|3|2|22|0|0.8025039219269698|0.3429118509182644|2.1440991813625807|-1.2091256197960456|1|0|False|1|1
23501|morpholin-4-yl(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)methanone|O=C(c1c2c(nc3ccccc13)CCCCC2)N1CCOCC1|23|310.39700000000005|2.9761000000000006|42.43000000000001|3|0|0.4736842105263157|1|4|2|23|0|0.760557723249191|0.3896283917892358|2.1318556100779062|-1.390758689521009|1|0|False|1|1
23509|6,7-dimethoxyquinolin-4-amine;hydrate;hydrochloride|COc1cc2nccc(N)c2cc1OC|15|204.229|1.8342|57.370000000000005|4|1|0.1818181818181818|2|2|2|15|0|0.8103841267089432|0.5493273835599944|1.9010122396830376|-0.1473743823706733|1|0|False|1|1
23510|6,7-dimethoxyquinolin-4-amine|COc1cc2nccc(N)c2cc1OC|15|204.229|1.8342|57.370000000000005|4|1|0.1818181818181818|2|2|2|15|0|0.8103841267089432|0.5493273835599944|1.9010122396830376|-0.1473743823706733|1|0|False|1|1
23512|6-[4-(trifluoromethyl)phenyl]morpholin-3-one|O=C1COC(c2ccc(C(F)(F)F)cc2)CN1|17|245.2|1.8929|38.33|2|1|0.3636363636363636|1|2|1|17|2|0.8201135749225282|0.2406029979554849|2.8786812730545126|-0.020170896387647|1|0|False|1|1
23519|4,5-dimethylacridin-9-amine|Cc1cccc2c(N)c3cccc(C)c3nc12|17|222.29100000000005|3.587040000000002|38.91|2|1|0.1333333333333333|0|3|3|17|0|0.5902590373261304|0.3567767378619878|2.008511774148248|-0.5301924230174353|1|0|True|1|1
23520|9-aminoacridin-2-ol|Nc1c2ccccc2nc2ccc(O)cc12|16|210.236|2.6758000000000006|59.14|3|2|0.0|0|3|3|16|0|0.5606550330505325|0.4814034195592317|1.9166996459168928|-0.0529827114153499|1|0|True|1|1
23521|N-heptylacridin-9-amine|CCCCCCCNc1c2ccccc2nc2ccccc12|22|292.42600000000004|5.770300000000004|24.92|2|1|0.35|7|3|3|22|0|0.4414316397194486|0.4545637837752743|1.828687380855396|-0.3672011676169409|0|0|True|1|1
23525|trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium;iodide|CNC(=O)Oc1cc([N+](C)(C)C)ccc1C|16|223.296|1.90992|38.33|2|1|0.4166666666666667|2|1|1|16|0|0.7777255550543752|0.2525012533233819|2.741638585238441|0.0937389742711437|1|0|False|1|1
23526|trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium|CNC(=O)Oc1cc([N+](C)(C)C)ccc1C|16|223.296|1.90992|38.33|2|1|0.4166666666666667|2|1|1|16|0|0.7777255550543752|0.2525012533233819|2.741638585238441|0.0937389742711437|1|0|False|1|1
23533|3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene|c1ccc2c(c1)-c1cccc3cncc-2c13|16|203.244|3.882200000000002|12.89|1|0|0.0|0|4|3|16|0|0.4223257277892724|0.190859272683417|1.9592080907329483|-0.3136498911694749|1|0|False|1|1
23534|1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene|CCOC(OCC)C(C)Cc1ccc(C(C)C)cc1|19|264.409|4.387700000000004|18.46|2|0|0.6470588235294118|8|1|1|19|2|0.6483731882857248|0.216074598505408|2.7639744996509776|0.0171343549648315|1|0|False|1|1
23538|N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]formamide|O=CNCC1(c2ccccc2)CCN(Cc2ccccc2)CC1|23|308.42500000000007|2.966400000000001|32.34|2|1|0.35|6|3|2|23|0|0.8322083021532296|0.446103124071382|2.2377807232000784|-0.5672064929266653|1|0|False|1|1
23541|1-N',4-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboximidamide|CN=C(N)c1ccc(N=C(N)c2ccc(C(N)=Nc3ccc(C(N)=NC)cc3)cc2)cc1|32|426.5280000000001|2.4308000000000005|153.51999999999998|4|4|0.0833333333333333|6|3|3|32|0|0.3529118799699465|0.5530011408196811|2.6235370466288064|-0.2696788124554625|0|0|False|1|1
23543|5,8-dimethoxy-2-methylchromen-4-one|COc1ccc(OC)c2c(=O)cc(C)oc12|16|220.224|2.11862|48.67|4|0|0.25|2|2|2|16|0|0.7773477940876707|0.4526838526722095|2.1505698040196606|0.9745428476141312|1|0|False|1|1
23545|morpholin-4-yl(1,2,3,4-tetrahydroacridin-9-yl)methanone|O=C(c1c2c(nc3ccccc13)CCCC2)N1CCOCC1|22|296.37|2.5860000000000003|42.43000000000001|3|0|0.4444444444444444|1|4|2|22|0|0.8120797538835145|0.3825053914942506|2.122685960737053|-1.4381600171811002|1|0|False|1|1
23547|2-chloro-6-methoxy-4-(trichloromethyl)pyridine|COc1cc(C(Cl)(Cl)Cl)cc(Cl)n1|13|260.935|3.5703000000000014|22.12|2|0|0.2857142857142857|1|1|1|13|0|0.5690193371700174|0.1828084037244959|2.8294270803255674|-0.7602171435820693|1|0|False|1|1
23552|11-phenoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline|c1ccc(Oc2c3c(nc4ccccc24)CCCCC3)cc1|22|289.378|5.296000000000004|22.12|2|0|0.25|2|4|3|22|0|0.5974567603699784|0.3155354926717351|1.977860420123818|-0.5208688431519092|0|0|False|1|1
23554|2-N,7-N-bis[(2-chlorophenyl)methyl]octane-2,7-diamine|CC(CCCCC(C)NCc1ccccc1Cl)NCc1ccccc1Cl|26|393.402|6.210200000000006|24.06|2|2|0.4545454545454545|11|2|2|26|4|0.4436398717851312|0.3388580108747926|2.7743283577449382|-0.5859631245179692|0|0|False|1|1
23555|(2-bromo-2-nitroethenyl)benzene|O=[N+]([O-])C(Br)=Cc1ccccc1|12|228.04500000000004|2.6566|43.14|2|0|0.0|2|1|1|12|0|0.443252738624823|0.2213547224879942|2.6263415614078376|-0.5269507898282167|1|0|False|1|1
23557|N-benzyl-1-phenylmethanamine;3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O|23|334.39700000000005|0.8607999999999998|86.71000000000001|4|2|0.4375|4|3|1|23|6|0.7977632704521287|0.5183390095399674|3.200273387340024|0.3406927916463306|1|0|False|1|1
23559|1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene|CCOP(=O)(OCC)SCSc1ccc(Cl)cc1|18|326.807|5.303900000000004|35.53|5|0|0.4545454545454545|8|1|1|18|0|0.3675910898534983|0.395354133772183|2.7959105029149924|-0.7161719443916555|0|0|False|1|1
23564|(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol|CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O|23|334.39700000000005|0.8607999999999998|86.71000000000001|4|2|0.4375|4|3|1|23|6|0.7977632704521287|0.5183390095399674|3.200273387340024|0.3406927916463306|1|0|False|1|1
23565|(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate|CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O|24|349.4120000000001|0.3181000000000002|112.73|5|3|0.4375|4|3|1|24|8|0.674878289478739|0.464748856979293|3.527006419461192|0.7421326921975875|1|0|False|1|1
23566|(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O|24|349.4120000000001|0.3181000000000002|112.73|5|3|0.4375|4|3|1|24|8|0.674878289478739|0.464748856979293|3.527006419461192|0.7421326921975875|1|0|False|1|1
23568|6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|29|414.4830000000001|2.4838|95.94|5|2|0.3809523809523809|5|4|2|29|6|0.7301048006129894|0.8429004520867989|3.400715101821481|0.1042188328261138|1|0|False|1|1
23572|3-(butanoylamino)-2,4,6-triiodobenzoic acid|CCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I|18|584.9170000000001|3.9372000000000016|66.4|2|2|0.2727272727272727|4|1|1|18|0|0.5273634505001157|0.3977389951202895|2.7287804014419965|-0.2943957249152277|0|0|False|1|1
23573|3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine|CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21|22|295.426|4.195100000000004|21.26|2|1|0.4|5|3|2|22|2|0.8349421295896703|0.398518479662777|3.03382203250172|0.6708502893711638|1|0|False|1|1
23576|3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one|O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1|26|365.5220000000001|3.6559000000000026|23.550000000000004|1|0|0.4090909090909091|4|5|2|26|8|0.5991495641361972|0.2976891193952731|3.921740604358488|-0.173363366149773|1|0|False|1|1
23578|2-benzyl-6-nitro-1H-benzimidazole|O=[N+]([O-])c1ccc2nc(Cc3ccccc3)[nH]c2c1|19|253.261|3.0619000000000005|71.82|3|1|0.0714285714285714|3|3|3|19|0|0.5755820800111954|0.6185493731816673|1.9320808316364069|-1.5691515542432632|1|0|False|1|1
23579|1-(2-pentoxyphenyl)ethanone|CCCCCOc1ccccc1C(C)=O|15|206.285|3.4582000000000024|26.3|2|0|0.4615384615384615|6|1|1|15|0|0.5260188716379328|0.2269980411933261|1.5490924594632585|-0.4651371990827266|1|0|False|1|1
23580|3,5-di(propan-2-yl)-4-prop-2-enoxybenzoic acid|C=CCOc1c(C(C)C)cc(C(=O)O)cc1C(C)C|19|262.349|4.196400000000003|46.53|2|1|0.4375|6|1|1|19|0|0.7815599224171224|0.331613349761783|2.4194621742937485|0.3402811796567421|1|0|False|1|1
23581|3,5-dimethyl-4-prop-2-enoxybenzoic acid|C=CCOc1c(C)cc(C(=O)O)cc1C|15|206.241|2.566440000000001|46.53|2|1|0.25|4|1|1|15|0|0.7699505659170303|0.2997379164171803|2.027339272650071|-0.0836044469805134|1|0|False|1|1
23582|4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoic acid|C=C(C)COc1c(CCC)cc(C(=O)O)cc1CCC|20|276.37600000000003|4.244700000000004|46.53|2|1|0.4705882352941176|8|1|1|20|0|0.722124438125989|0.3248949484859771|2.3834081030837435|0.12663048868909|1|0|False|1|1
23584|3,5-diethyl-4-prop-2-enoxybenzoic acid|C=CCOc1c(CC)cc(C(=O)O)cc1CC|17|234.295|3.0744000000000016|46.53|2|1|0.3571428571428571|6|1|1|17|0|0.7693012473000029|0.3202835331269478|2.31767594638905|0.0892976314343411|1|0|False|1|1
23586|2-prop-2-enoxy-3,5-dipropylbenzoic acid|C=CCOc1c(CCC)cc(CCC)cc1C(=O)O|19|262.34899999999993|3.854600000000002|46.53|2|1|0.4375|8|1|1|19|0|0.7236402906547726|0.3196943493793231|2.3645166950038075|0.3151573574875262|1|0|False|1|1
23587|3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;(4-prop-2-enoxy-3,5-dipropylphenyl)methylazanium|C=CCOc1c(CCC)cc(C[NH3+])cc1CCC|18|248.39|2.8983000000000017|36.870000000000005|1|1|0.5|8|1|1|18|0|0.7056314630483835|0.2461381093566331|3.101982502914991|0.2132025796919833|1|0|False|1|1
23588|(4-prop-2-enoxy-3,5-dipropylphenyl)methanamine|C=CCOc1c(CCC)cc(CN)cc1CCC|18|247.38199999999995|3.6151000000000018|35.25|2|1|0.5|8|1|1|18|0|0.7121270705247785|0.2926311991536146|2.477460041376532|0.2098460598196777|1|0|False|1|1
23589|methyl-[(4-prop-2-enoxy-3,5-dipropylphenyl)methyl]azanium;chloride|C=CCOc1c(CCC)cc(C[NH2+]C)cc1CCC|19|262.417|2.849600000000001|25.84|1|1|0.5294117647058824|9|1|1|19|0|0.6804126379998748|0.2038308956280426|3.341572600999119|0.201981391287142|1|0|False|1|1
23590|N-methyl-1-(4-prop-2-enoxy-3,5-dipropylphenyl)methanamine|C=CCOc1c(CCC)cc(CNC)cc1CCC|19|261.409|3.8758000000000026|21.26|2|1|0.5294117647058824|9|1|1|19|0|0.6812152653280412|0.2350678081949612|2.463700322334388|0.2729717902866684|1|0|False|1|1
23591|diethyl-[(4-prop-2-enoxy-3,5-dipropylphenyl)methyl]azanium;chloride|C=CCOc1c(CCC)cc(C[NH+](CC)CC)cc1CCC|22|304.4980000000001|3.581100000000003|13.670000000000002|1|1|0.6|11|1|1|22|0|0.6169671606151885|0.1616193332045612|3.555874176858888|0.1908626862445772|1|0|False|1|1
23592|N-ethyl-N-[(4-prop-2-enoxy-3,5-dipropylphenyl)methyl]ethanamine|C=CCOc1c(CCC)cc(CN(CC)CC)cc1CCC|22|303.49000000000007|4.998200000000005|12.47|2|0|0.6|11|1|1|22|0|0.5334731528477755|0.1593103383365503|2.4854620709320283|-0.4502638147942864|1|0|False|1|1
23593|(3,5-diethyl-4-prop-2-enoxyphenyl)methyl-diethylazanium;chloride|C=CCOc1c(CC)cc(C[NH+](CC)CC)cc1CC|20|276.444|2.8009000000000004|13.670000000000002|1|1|0.5555555555555556|9|1|1|20|0|0.6848064396735037|0.180276973235583|3.6412083828040256|0.0007236284224849|1|0|False|1|1
23594|N-[(3,5-diethyl-4-prop-2-enoxyphenyl)methyl]-N-ethylethanamine|C=CCOc1c(CC)cc(CN(CC)CC)cc1CC|20|275.436|4.218000000000004|12.47|2|0|0.5555555555555556|9|1|1|20|0|0.6257023261032397|0.1785213338957067|2.45402404713969|-0.7045155227202651|1|0|False|1|1
23595|(2-prop-2-enoxy-3,5-dipropylphenyl)methylazanium;chloride|C=CCOc1c(C[NH3+])cc(CCC)cc1CCC|18|248.39|2.8983000000000008|36.870000000000005|1|1|0.5|8|1|1|18|0|0.7056314630483834|0.2461381093566331|3.0672868106073|0.2682800881850944|1|0|False|1|1
23596|(2-prop-2-enoxy-3,5-dipropylphenyl)methanamine|C=CCOc1c(CN)cc(CCC)cc1CCC|18|247.38199999999995|3.615100000000002|35.25|2|1|0.5|8|1|1|18|0|0.7121270705247785|0.2926311991536146|2.4707418875303766|0.2536780017695667|1|0|False|1|1
23601|dichlorozinc;[7-(dimethylamino)-2-methylphenoxazin-3-ylidene]-diethylazanium;chloride|CC[N+](CC)=c1cc2oc3cc(N(C)C)ccc3nc-2cc1C|23|310.42100000000005|3.1190200000000017|32.28|3|0|0.3684210526315789|3|3|1|23|0|0.5502088183333836|0.2988074711014881|2.9687457825892185|-0.8511353795116178|1|0|False|1|1
23602|[7-(dimethylamino)-2-methylphenoxazin-3-ylidene]-diethylazanium|CC[N+](CC)=c1cc2oc3cc(N(C)C)ccc3nc-2cc1C|23|310.42100000000005|3.1190200000000017|32.28|3|0|0.3684210526315789|3|3|1|23|0|0.5502088183333836|0.2988074711014881|2.9687457825892185|-0.8511353795116178|1|0|False|1|1
23603|tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide|NC(=O)C1c2ccccc2CCc2ccccc21|18|237.302|2.402400000000001|43.09|1|1|0.1875|1|3|2|18|0|0.8127878381475434|0.2918716014725638|2.0412337691871816|-0.0574637172992499|1|0|False|1|1
23604|N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine|CN(C)CCCN1c2ccccc2N(C)S(=O)(=O)c2ccccc21|24|345.4680000000001|2.914900000000001|43.86|4|0|0.3333333333333333|4|3|2|24|0|0.8545685503497747|0.5776516659444099|2.386788027870616|-1.20525578155545|1|0|False|1|1
23608|2-[2-(2-phenoxyethoxy)ethoxy]ethanol|OCCOCCOCCOc1ccccc1|16|226.272|1.090899999999999|47.92|4|1|0.5|9|1|1|16|0|0.6402948059111381|0.3794293126860596|1.7800797355774645|-0.5374013397093187|1|0|False|1|1
23611|2-ethyl-2-phenylpropanediamide|CCC(C(N)=O)(C(N)=O)c1ccccc1|15|206.24500000000003|0.3050000000000002|86.18|2|2|0.2727272727272727|4|1|1|15|0|0.6942324776930926|0.3142627714391151|2.43904081111161|-0.2571488908285533|1|0|False|1|1
23617|1,2,8-trihydroxy-3-methoxy-6-methylanthracene-9,10-dione|COc1cc2c(c(O)c1O)C(=O)c1c(O)cc(C)cc1C2=O|22|300.266|1.89582|104.06|6|3|0.125|1|3|2|22|0|0.5928757043181082|0.5033245508420577|2.4504127965609417|1.3494921165466591|1|0|True|1|1
23619|3-(4-bromophenyl)azetidine|Brc1ccc(C2CNC2)cc1|11|212.09|2.1359000000000004|12.03|1|1|0.3333333333333333|1|2|1|11|0|0.7514022479218222|0.1496095220927585|1.981924902054054|-0.2590633162181909|1|0|False|1|1
23631|1-benzyl-3-phenylazetidine|c1ccc(CN2CC(c3ccccc3)C2)cc1|17|223.319|3.2860000000000023|3.24|1|0|0.25|3|3|2|17|0|0.7714986166484228|0.3121662680569634|1.5020050433790182|-0.759066476705947|1|0|False|1|1
23638|3,3-diphenylazetidine|c1ccc(C2(c3ccccc3)CNC2)cc1|16|209.292|2.5759000000000007|12.03|1|1|0.2|2|3|2|16|0|0.801262214591667|0.2277032867915909|2.030645038359788|0.0766386588057125|1|0|False|1|1
23639|3-cyclohexyl-3-phenylazetidine|c1ccc(C2(C3CCCCC3)CNC2)cc1|16|215.34|3.1079000000000008|12.03|1|1|0.6|2|3|1|16|0|0.7990354446126704|0.162976557034272|2.333330799407252|0.6801760021284312|1|0|False|1|1
23640|3-benzyl-3-phenylazetidine|c1ccc(CC2(c3ccccc3)CNC2)cc1|17|223.319|2.7703000000000007|12.03|1|1|0.25|3|3|2|17|0|0.8433807888645645|0.2499650225953745|1.988232120302096|0.1789345363848647|1|0|False|1|1
23643|[4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium;bromide|C[N+](C)(C)C1CCC(C(O)(c2cccs2)c2cccs2)CC1|22|336.5460000000001|4.310500000000004|20.23|3|1|0.5555555555555556|4|3|2|22|0|0.8249685101120793|0.4920154970172217|3.301291843539114|-0.2005725533861636|1|0|False|1|1
23644|[4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium|C[N+](C)(C)C1CCC(C(O)(c2cccs2)c2cccs2)CC1|22|336.5460000000001|4.310500000000004|20.23|3|1|0.5555555555555556|4|3|2|22|0|0.8249685101120793|0.4920154970172217|3.301291843539114|-0.2005725533861636|1|0|False|1|1
23647|8-(trifluoromethyl)-10H-phenothiazine-1-carboxylic acid|O=C(O)c1cccc2c1Nc1cc(C(F)(F)F)ccc1S2|21|311.284|4.6118000000000015|49.33|3|2|0.0714285714285714|1|3|2|21|0|0.6887101099954905|0.4925288273034429|2.450348129715989|-0.9404421378793808|1|0|False|1|1
23648|11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione|COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1CCOC1O2|23|314.293|2.1529|74.97|6|0|0.4117647058823529|1|5|2|23|4|0.7508817717087567|0.4851307828204744|3.8254692025856745|1.85844743126837|1|0|False|1|1
23655|dimethyl-[(4-prop-2-enoxy-3,5-dipropylphenyl)methyl]azanium;chloride|C=CCOc1c(CCC)cc(C[NH+](C)C)cc1CCC|20|276.444|2.8009000000000013|13.670000000000002|1|1|0.5555555555555556|9|1|1|20|0|0.6848064396735037|0.180276973235583|3.441078592594234|0.246082221161535|1|0|False|1|1
23656|N,N-dimethyl-1-(4-prop-2-enoxy-3,5-dipropylphenyl)methanamine|C=CCOc1c(CCC)cc(CN(C)C)cc1CCC|20|275.43600000000004|4.218000000000004|12.47|2|0|0.5555555555555556|9|1|1|20|0|0.6257023261032397|0.1785213338957067|2.468361110076751|-0.2805059833127149|1|0|False|1|1
23657|[3,5-di(propan-2-yl)-4-prop-2-enoxyphenyl]methylazanium;chloride|C=CCOc1c(C(C)C)cc(C[NH3+])cc1C(C)C|18|248.39|3.2401000000000018|36.870000000000005|1|1|0.5|6|1|1|18|0|0.7709236504934653|0.2557318126709297|3.1702442721457604|0.2484026467769444|1|0|False|1|1
23658|[3,5-di(propan-2-yl)-4-prop-2-enoxyphenyl]methanamine|C=CCOc1c(C(C)C)cc(CN)cc1C(C)C|18|247.382|3.9569000000000014|35.25|2|1|0.5|6|1|1|18|0|0.7722789813986282|0.3036383509334086|2.519700041376531|0.2450461269046388|1|0|False|1|1
23659|4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrochloride|CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC|20|299.8020000000001|2.0024|67.59|4|2|0.5|7|1|1|20|0|0.7558132464087878|0.5267744883115432|2.114523487699131|-1.5353611375485552|1|0|False|1|1
23662|3-(1-methylpyrrolidin-2-yl)-1H-indole|CN1CCCC1c1c[nH]c2ccccc12|15|200.285|2.9346000000000005|19.03|1|1|0.3846153846153846|1|3|2|15|2|0.7495391288237875|0.2330102919992031|2.533226749163834|0.0833156699149333|1|0|False|1|1
23664|3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;6-(methylamino)hexane-1,2,3,4,5-pentol|CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I|21|627.9420000000001|3.1397000000000013|86.71000000000001|3|2|0.25|3|1|1|21|0|0.5047465616448636|0.4439843998553885|3.032906900548279|-0.5830620309618999|0|0|False|1|1
23665|2-(2-azaniumyl-6-butanoylphenoxy)ethyl-di(propan-2-yl)azanium;dichloride|CCCC(=O)c1cccc([NH3+])c1OCC[NH+](C(C)C)C(C)C|22|308.466|1.6233000000000006|58.38|2|2|0.6111111111111112|9|1|1|22|0|0.6812089144260142|0.3119940280437295|3.9854631225061823|0.0595440429239863|1|0|False|1|1
23666|1-[3-amino-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one|CCCC(=O)c1cccc(N)c1OCCN(C(C)C)C(C)C|22|306.45|3.7492000000000014|55.56000000000001|4|1|0.6111111111111112|9|1|1|22|0|0.5574507372948267|0.4425861133403088|2.469849041671763|-0.4296102326642044|1|0|False|1|1
23667|2-[2-(1-hydroxybutyl)phenoxy]ethyl-di(propan-2-yl)azanium;chloride|CCCC(O)c1ccccc1OCC[NH+](C(C)C)C(C)C|21|294.459|2.6006|33.9|2|2|0.6666666666666666|9|1|1|21|2|0.7339016600293067|0.2726649275783839|3.671247096209827|0.0239963398115476|1|0|False|1|1
23668|1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-ol|CCCC(O)c1ccccc1OCCN(C(C)C)C(C)C|21|293.451|4.017700000000003|32.7|3|1|0.6666666666666666|9|1|1|21|2|0.7462313133627172|0.3293640680021192|2.6663539788009203|-0.4704596899535|1|0|False|1|1
23669|1-phenyl-4-[2-(2H-tetrazol-5-yl)ethyl]piperazine|c1ccc(N2CCN(CCc3nn[nH]n3)CC2)cc1|19|258.329|0.5643999999999998|60.940000000000005|5|1|0.4615384615384615|4|3|2|19|0|0.8682301364249891|0.6759301878101562|2.0823817370467843|-1.9044989568813209|1|0|False|1|1
23670|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,9,11,13(18)-tetraene-17,19-dione|COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)C1CCOC1O2|24|330.2920000000001|1.7368999999999997|84.20000000000002|7|0|0.4117647058823529|1|5|2|24|4|0.5814144633232288|0.4340016776894224|3.872139156678781|1.9118720906915296|1|0|False|1|1
23672|2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid|CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1|28|371.524|5.9961000000000055|12.47|2|0|0.2307692307692307|8|3|3|28|0|0.4505726789966775|0.3424246784536606|2.020166519021636|-0.4042914387379249|0|0|False|1|1
23674|8-ethoxyquinoline-5-sulfonic acid|CCOc1ccc(S(=O)(=O)O)c2cccnc12|17|253.279|1.8802|76.49000000000001|4|1|0.1818181818181818|3|2|2|17|0|0.8450076608641623|0.6456745820686316|2.0122034067178056|-1.1820412930767237|1|0|False|1|1
23684|2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-1-ium;bromide|Clc1cccc(CSC2=NCC[NH2+]2)c1|14|227.73999999999995|1.5062|28.97|2|1|0.3|2|2|1|14|0|0.8155327764727501|0.2348938935233587|3.6230862142099625|-1.579895335100293|1|0|False|1|1
23685|2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole|Clc1cccc(CSC2=NCCN2)c1|14|226.732|2.5324|24.39|3|1|0.3|2|2|1|14|0|0.8383641445054404|0.2808592539614754|2.3893533811893235|-1.9048436425296504|1|0|False|1|1
23690|28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol|CC=C1C[N+]2(C)CCC34c5ccccc5N5C6C(C(C1CC32)C54O)N1c2ccccc2C23CC[N+]4(C)CC(=CC)C(CC24)C6C13O|46|616.8500000000004|4.273800000000005|46.94|4|2|0.6|0|12|2|46|28|0.3430972484754784|0.5680641952037548|3.901789694724651|1.1388663392392413|0|1|False|1|1
23692|hexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-3-one|O=c1c2ccccc2c2cc3ccc4cccc5ccc(c12)c3c45|24|304.34800000000007|5.688400000000003|17.07|1|0|0.0|0|6|6|24|0|0.3294889960711875|0.1316945907248851|2.1599326956476563|0.2720206613071542|0|0|False|1|1
23693|N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine|CN(C)CCS(=O)(=O)C1c2ccccc2C=Cc2ccccc21|23|327.44900000000007|3.236200000000002|37.38|3|0|0.2631578947368421|4|3|2|23|0|0.8650201543148619|0.4699715048596327|2.6810966960507567|-0.2071673518534347|1|0|False|1|1
23694|2-benzhydrylsulfonylethylhydrazine|NNCCS(=O)(=O)C(c1ccccc1)c1ccccc1|20|290.38800000000003|1.6541000000000003|72.19|4|2|0.2|6|2|2|20|0|0.6266506419248651|0.737764469372069|2.355753852071601|-0.5393019248862249|1|0|False|1|1
23695|2-(2-benzhydrylsulfonylethoxy)-N,N-dimethylethanamine|CN(C)CCOCCS(=O)(=O)C(c1ccccc1)c1ccccc1|24|347.4800000000001|2.769000000000001|46.61|4|0|0.3684210526315789|9|2|2|24|0|0.6545587450063055|0.520448215567207|2.2833443424515565|-0.76812560231095|1|0|False|1|1
23696|N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylsulfonyl)ethanamine|CN(C)CCS(=O)(=O)C1c2ccccc2CCc2ccccc21|23|329.46500000000003|2.8510000000000018|37.38|3|0|0.3684210526315789|4|3|2|23|0|0.8654677463787326|0.4695963891074643|2.531460246346615|-0.3514347613372956|1|0|False|1|1
23702|4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;methanesulfonic acid|CCC(NC(C)C)C(O)c1ccc(O)c(O)c1|17|239.315|1.9078|72.72|4|4|0.5384615384615384|5|1|1|17|4|0.5922201213727966|0.3467140880158666|3.168576011452396|0.5768198686260352|1|0|True|1|1
23705|benzyl-dodecyl-dimethylazanium;bromide|CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1|22|304.542|6.183900000000007|0.0|0|0|0.7142857142857143|13|1|1|22|0|0.3011915494145757|0.1747296038043559|2.1193409396043386|0.193886446269459|0|0|False|1|1
23712|2-N-butan-2-yl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(Cl)nc(NC(C)CC)n1|15|229.715|2.1672|62.73|5|2|0.6666666666666666|5|1|1|15|2|0.8104201653628635|0.4995082390724129|2.8858842197420387|-1.2288980852564602|1|0|False|1|1
23713|5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione|Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Br|14|261.119|1.36252|54.86|3|1|0.5555555555555556|0|1|1|14|0|0.7662378354535749|0.3113262349714907|2.970877948329502|-0.6025791719036142|1|0|False|1|1
23715|N-(4-chlorophenyl)-2,2-dimethylpentanamide|CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1|16|239.746|4.104800000000003|29.1|1|1|0.4615384615384615|4|1|1|16|0|0.8420661161153804|0.231985881288051|1.8836060782105868|-1.1675266293491124|1|0|False|1|1
23720|4-chloro-6-(4-chlorophenyl)-N-phenyl-1,3,5-triazin-2-amine|Clc1ccc(-c2nc(Cl)nc(Nc3ccccc3)n2)cc1|21|317.17900000000003|4.589000000000002|50.7|4|1|0.0|3|3|3|21|0|0.7674654367191186|0.7285295836119904|1.8744368108483105|-1.4687292421107048|1|0|False|1|1
23721|(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-methylazanium;iodide|CC[N+](C)(CC)CCC(C(N)=O)(c1ccccc1)c1ccccc1|24|325.47600000000006|3.334500000000001|43.09|1|1|0.3809523809523809|8|2|2|24|0|0.7433391853097022|0.3941173947126865|2.5560996237374347|0.0749884857472208|1|0|False|1|1
23722|(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-methylazanium|CC[N+](C)(CC)CCC(C(N)=O)(c1ccccc1)c1ccccc1|24|325.47600000000006|3.334500000000001|43.09|1|1|0.3809523809523809|8|2|2|24|0|0.7433391853097022|0.3941173947126865|2.5560996237374347|0.0749884857472208|1|0|False|1|1
23725|10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid|COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2|26|358.3020000000001|2.8532400000000013|119.36000000000004|7|2|0.1666666666666666|3|3|2|26|0|0.4882194780278103|0.5932121581872672|3.0076002586944304|1.3199437138545846|1|0|False|1|1
23727|1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]imidazolidin-2-one;hydrochloride|CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O|18|267.76000000000005|2.1436|26.79|2|0|0.4615384615384615|4|2|1|18|0|0.8357568014153244|0.2323894812256016|2.144188656761145|-2.1430878213685447|1|0|False|1|1
23728|1-(3-chlorophenyl)-3-[2-(dimethylamino)ethyl]imidazolidin-2-one|CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O|18|267.76000000000005|2.1436|26.79|2|0|0.4615384615384615|4|2|1|18|0|0.8357568014153244|0.2323894812256016|2.144188656761145|-2.1430878213685447|1|0|False|1|1
23738|1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-butoxyethanimine|CCCCON=C(C)C1Cc2ccccc21|16|217.312|3.518900000000003|21.59|2|0|0.5|5|2|1|16|2|0.4198967582211682|0.217917871641645|3.0005880011171886|-0.2377171337753062|1|0|False|1|1
23745|N,N-bis[2-(oxiran-2-ylmethoxy)ethyl]aniline|c1ccc(N(CCOCC2CO2)CCOCC2CO2)cc1|21|293.36299999999994|1.3237999999999996|46.760000000000005|5|0|0.625|11|3|1|21|4|0.4548006831451807|0.3064120850446611|3.1736168079254723|-0.6237612990879571|1|0|False|1|1
23750|bis(2-chlorophenyl)diazene|Clc1ccccc1N=Nc1ccccc1Cl|16|251.116|5.408800000000002|24.72|2|0|0.0|2|2|2|16|0|0.6373412143463044|0.2818621337758466|2.1088782412346188|-0.8774452262420687|0|0|True|1|1
23755|2-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid|Nc1ccc(C=Cc2ccc(N)c(S(=O)(=O)O)c2)c(S(=O)(=O)O)c1|24|370.4080000000001|1.5148000000000004|160.78|6|4|0.0|4|2|2|24|0|0.3576146794946529|0.437556249439982|2.543191217451556|-0.1087412476126958|0|0|False|1|1
23757|N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2|28|385.41600000000017|2.5686|94.09|6|2|0.3333333333333333|4|3|2|28|2|0.8401622325413517|0.7570644600964783|3.001948777420184|1.069562413260697|1|0|False|1|1
23758|N-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N(C)C(C)=O)CC2|30|413.47000000000025|3.2138000000000018|74.30000000000001|6|0|0.391304347826087|5|3|2|30|2|0.7494381997171619|0.6685053250121541|3.1106343269220904|0.6258446929300834|1|0|False|1|1
23759|(7S)-7-(dimethylamino)-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N(C)C)CC2|28|385.4600000000002|3.297100000000002|57.23|6|0|0.4090909090909091|5|3|2|28|2|0.7872198016699697|0.6350001611519686|3.038547578618984|0.8136640800891966|1|0|False|1|1
23769|3,4,5,6-tetramethylphenanthrene|Cc1ccc2ccc3ccc(C)c(C)c3c2c1C|18|234.342|5.226680000000004|0.0|0|0|0.2222222222222222|0|3|3|18|0|0.4673147828071939|0.2592958866209459|1.934847578980716|-0.0876998046070222|0|0|False|1|1
23770|6-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium;chloride|c1ccc(C[NH+]2C3=C(CCNCC3)c3ccccc32)cc1|21|277.391|2.5113000000000003|16.47|1|2|0.2631578947368421|2|4|2|21|2|0.8620768763316606|0.2655136003121195|3.860469768274604|0.1374457680658048|1|0|False|1|1
23771|6-benzyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole|c1ccc(Cn2c3c(c4ccccc42)CCNCC3)cc1|21|276.383|3.377800000000001|16.96|2|1|0.2631578947368421|2|4|3|21|0|0.7590541299458191|0.3495614343165188|2.0349842797728286|-0.5189824252756334|1|0|True|1|1
23774|1-(2-benzoylphenoxy)propan-2-yl-dimethylazanium;chloride|CC(COc1ccccc1C(=O)c1ccccc1)[NH+](C)C|21|284.379|1.8294|30.74|2|1|0.2777777777777778|6|2|2|21|2|0.8204960447715509|0.4235015300086253|3.077143301521021|-0.4876109668886176|1|0|False|1|1
23775|[2-[2-(dimethylamino)propoxy]phenyl]-phenylmethanone|CC(COc1ccccc1C(=O)c1ccccc1)N(C)C|21|283.37100000000004|3.246500000000002|29.54|3|0|0.2777777777777778|6|2|2|21|2|0.762202993575945|0.4375770127622719|2.2985646835288414|-0.6511814704242793|1|0|False|1|1
23776|1-(2-benzoylphenoxy)propan-2-yl-diethylazanium;chloride|CC[NH+](CC)C(C)COc1ccccc1C(=O)c1ccccc1|23|312.433|2.6096000000000004|30.74|2|1|0.35|8|2|2|23|2|0.759694700689274|0.4255502491311572|3.263673613123961|-0.4686049411796073|1|0|False|1|1
23777|[2-[2-(diethylamino)propoxy]phenyl]-phenylmethanone|CCN(CC)C(C)COc1ccccc1C(=O)c1ccccc1|23|311.425|4.026700000000004|29.54|3|0|0.35|8|2|2|23|2|0.6894673083056209|0.4363980440290005|2.4071249740707064|-0.8146705414637377|1|0|False|1|1
23778|1-(2-benzoylphenoxy)propan-2-yl-diethyl-methylazanium;iodide|CC[N+](C)(CC)C(C)COc1ccccc1C(=O)c1ccccc1|24|326.46000000000004|4.171300000000004|26.3|2|0|0.3809523809523809|8|2|2|24|2|0.5374152871556852|0.3520666267533575|2.9553526372515115|-0.3671265477767904|1|0|False|1|1
23779|1-(2-benzoylphenoxy)propan-2-yl-diethyl-methylazanium|CC[N+](C)(CC)C(C)COc1ccccc1C(=O)c1ccccc1|24|326.46000000000004|4.171300000000004|26.3|2|0|0.3809523809523809|8|2|2|24|2|0.5374152871556852|0.3520666267533575|2.9553526372515115|-0.3671265477767904|1|0|False|1|1
23780|1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium;iodide|CC[N+](C)(CC)C(C)COc1ccccc1Cc1ccccc1|23|312.477|4.531100000000005|9.23|1|0|0.4285714285714285|8|2|2|23|2|0.6506997249903261|0.2277300104862666|2.949120950402069|-0.1973515066381508|1|0|False|1|1
23781|1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium|CC[N+](C)(CC)C(C)COc1ccccc1Cc1ccccc1|23|312.477|4.531100000000005|9.23|1|0|0.4285714285714285|8|2|2|23|2|0.6506997249903261|0.2277300104862666|2.949120950402069|-0.1973515066381508|1|0|False|1|1
23782|1-(2-benzylphenoxy)propan-2-yl-tert-butyl-dimethylazanium;iodide|CC(COc1ccccc1Cc1ccccc1)[N+](C)(C)C(C)(C)C|24|326.5040000000001|4.919600000000004|9.23|1|0|0.4545454545454545|6|2|2|24|2|0.6847038734467688|0.2394680894471358|2.93829321756672|-0.1687274920497278|1|0|False|1|1
23783|1-(2-benzylphenoxy)propan-2-yl-tert-butyl-dimethylazanium|CC(COc1ccccc1Cc1ccccc1)[N+](C)(C)C(C)(C)C|24|326.5040000000001|4.919600000000004|9.23|1|0|0.4545454545454545|6|2|2|24|2|0.6847038734467688|0.2394680894471358|2.93829321756672|-0.1687274920497278|1|0|False|1|1
23784|1-(2-benzylphenoxy)propan-2-yl-diethylazanium;chloride|CC[NH+](CC)C(C)COc1ccccc1Cc1ccccc1|22|298.45|2.969400000000001|13.670000000000002|1|1|0.4|8|2|2|22|2|0.7908606709008213|0.2937037559420683|3.269184669864357|-0.2957255069620668|1|0|False|1|1
23785|1-(2-benzylphenoxy)-N,N-diethylpropan-2-amine|CCN(CC)C(C)COc1ccccc1Cc1ccccc1|22|297.442|4.386500000000004|12.47|2|0|0.4|8|2|2|22|2|0.7164159666622437|0.2905071308417621|2.385444010523699|-0.6575213618045668|1|0|False|1|1
23786|1-(2-benzylphenoxy)propan-2-yl-trimethylazanium;4-methylbenzenesulfonate|CC(COc1ccccc1Cc1ccccc1)[N+](C)(C)C|21|284.423|3.7509000000000015|9.23|1|0|0.3684210526315789|6|2|2|21|2|0.7341027998665209|0.2287165352330628|2.64742439669703|-0.1158475993402128|1|0|False|1|1
23787|1-(2-benzylphenoxy)propan-2-yl-trimethylazanium|CC(COc1ccccc1Cc1ccccc1)[N+](C)(C)C|21|284.423|3.7509000000000015|9.23|1|0|0.3684210526315789|6|2|2|21|2|0.7341027998665209|0.2287165352330628|2.64742439669703|-0.1158475993402128|1|0|False|1|1
23789|2-[ethyl-[(5-methyl-1-benzothiophen-3-yl)methyl]amino]ethanol|CCN(CCO)Cc1csc2ccc(C)cc12|17|249.379|3.0239200000000013|23.47|3|1|0.4285714285714285|5|2|2|17|0|0.880191943293743|0.4724305562054309|2.3073492741482493|-1.883652554425712|1|0|False|1|1
23791|N-(1-benzothiophen-3-ylmethyl)-2-chloro-N-ethylethanamine|CCN(CCCl)Cc1csc2ccccc12|16|253.79800000000003|3.9620000000000033|3.24|2|0|0.3846153846153846|5|2|2|16|0|0.7293864502099209|0.4184315513271549|2.2734759000974964|-1.87402318429|1|0|False|1|1
23793|N-[(5-bromo-1-benzothiophen-3-yl)methyl]-2-chloro-N-ethylethanamine|CCN(CCCl)Cc1csc2ccc(Br)cc12|17|332.694|4.724500000000004|3.24|2|0|0.3846153846153846|5|2|2|17|0|0.7158196827781182|0.4550412119327655|2.49314446645594|-1.8099065990436467|1|0|False|1|1
23794|1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanone;chloride|O=C(C[NH+]1CCCCC1)c1csc2ccccc12|18|260.38200000000006|2.1528|21.51|2|1|0.4|3|3|2|18|0|0.8391086263107995|0.3509416880718836|3.649097283756791|-0.8727821022853275|1|0|False|1|1
23795|1-(1-benzothiophen-3-yl)-2-piperidin-1-ylethanone|O=C(CN1CCCCC1)c1csc2ccccc12|18|259.374|3.5699000000000023|20.31|3|0|0.4|3|3|2|18|0|0.7853800224281456|0.3603466849871825|1.9962348744679657|-1.776216427307662|1|0|False|1|1
23796|1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanone;chloride|O=C(C[NH+]1CCCC1)c1csc2ccccc12|17|246.35500000000005|1.7626999999999995|21.51|2|1|0.3571428571428571|3|3|2|17|0|0.8188967553610962|0.3435288309492572|3.7470370433790174|-0.9036557858904056|1|0|False|1|1
23797|1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ylethanone|O=C(CN1CCCC1)c1csc2ccccc12|17|245.34700000000004|3.179800000000002|20.31|3|0|0.3571428571428571|3|3|2|17|0|0.7740549914916544|0.3541998186561223|1.9950028895328649|-1.860233306502289|1|0|False|1|1
23798|1-(1-benzothiophen-3-yl)-2-morpholin-4-ium-4-ylethanone;chloride|O=C(C[NH+]1CCOCC1)c1csc2ccccc12|18|262.35400000000004|0.9990999999999997|30.74|3|1|0.3571428571428571|3|3|2|18|0|0.8366463685657168|0.4575666108532611|3.7113187641631775|-1.0472229243540443|1|0|False|1|1
23799|1-(1-benzothiophen-3-yl)-2-morpholin-4-ylethanone|O=C(CN1CCOCC1)c1csc2ccccc12|18|261.346|2.4162|29.540000000000003|4|0|0.3571428571428571|3|3|2|18|0|0.7946913999641084|0.4520546610987943|2.0817858178641924|-2.035998935956268|1|0|False|1|1
23801|1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ylethanol|OC(CN1CCCC1)c1csc2ccccc12|17|247.36300000000003|3.0305000000000017|23.47|3|1|0.4285714285714285|3|3|2|17|2|0.9008846409340858|0.4363700148333216|2.578873037375299|-1.3313690985529063|1|0|False|1|1
23802|[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dibenzylazanium;chloride|OC(C[NH+](Cc1ccccc1)Cc1ccccc1)c1csc2ccccc12|27|374.52900000000005|4.220000000000003|24.67|2|2|0.1666666666666666|7|4|4|27|2|0.4973589469918437|0.4416741219242038|3.4310215327573808|-0.4308598755957148|1|0|False|1|1
23803|1-(1-benzothiophen-3-yl)-2-(dibenzylamino)ethanol|OC(CN(Cc1ccccc1)Cc1ccccc1)c1csc2ccccc12|27|373.5210000000001|5.6371000000000056|23.47|3|1|0.1666666666666666|7|4|4|27|2|0.4532395490355388|0.5276215105586948|2.5101190327573804|-0.9694091084372332|0|0|False|1|1
23804|[2-(1-benzothiophen-3-yl)-2-chloroethyl]-dimethylazanium;chloride|C[NH+](C)CC(Cl)c1csc2ccccc12|15|240.779|2.3257000000000003|4.44|1|1|0.3333333333333333|3|2|2|15|2|0.7859655806601442|0.3756591684273064|3.994506519393605|-0.8494055814818734|1|0|False|1|1
23805|2-(1-benzothiophen-3-yl)-2-chloro-N,N-dimethylethanamine|CN(C)CC(Cl)c1csc2ccccc12|15|239.771|3.7428000000000026|3.24|2|0|0.3333333333333333|3|2|2|15|2|0.7379504373196405|0.3812740627441031|2.954277947965032|-1.3576321181348732|1|0|False|1|1
23806|4-[(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)diazenyl]-N,N-dimethylaniline|Cc1cc(N=Nc2ccc(N(C)C)cc2)cc(C)[n+]1[O-]|20|270.336|3.4182400000000017|54.9|4|0|0.2666666666666666|3|2|2|20|0|0.4872443045633969|0.537376080833596|2.984716914272557|-0.8316957292593449|1|0|True|1|1
23807|N-[4-[2-(5-nitrofuran-2-yl)ethenyl]-1,3-thiazol-2-yl]acetamide|CC(=O)Nc1nc(C=Cc2ccc([N+](=O)[O-])o2)cs1|19|279.277|2.773100000000001|98.27|6|1|0.0909090909090909|4|2|2|19|0|0.6849634278672869|0.6706948543681489|2.6906335589091324|-1.8642000998903585|1|0|False|1|1
23808|hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(22),2,4,6,9(23),10,12(24),13,15,17,20-undecaene|c1ccc2c(c1)Cc1ccc3c4c(ccc-2c14)Cc1ccccc1-3|24|304.392|5.982200000000004|0.0|0|0|0.0833333333333333|0|6|4|24|0|0.3235525122333006|0.2472434387251563|2.150014033901897|0.0952290706832083|0|0|False|1|1
23811|2-(morpholin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|O=C1c2ccccc2CCC1CN1CCOCC1|18|245.32199999999992|1.7639|29.540000000000003|3|0|0.5333333333333333|2|3|1|18|2|0.794942787699949|0.2484058137576315|2.581508917811128|-0.5966555781568333|1|0|False|1|1
23812|2-[(dimethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one|CN(C)CC1CCc2ccccc2C1=O|15|203.285|1.9933|20.31|2|0|0.4615384615384615|2|2|1|15|2|0.7323569709502795|0.1790888151606995|2.588960365547452|-0.0562327482416533|1|0|False|1|1
23815|1-(4-isothiocyanatophenyl)sulfonylpiperidine|O=S(=O)(c1ccc(N=C=S)cc1)N1CCCCC1|18|282.39000000000004|2.5955000000000004|49.74|4|0|0.4166666666666667|3|2|1|18|0|0.6322389534602101|0.3742263319833049|2.259404566263408|-1.8808587253946167|1|0|False|1|1
23816|6-ethoxy-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CCOc1cc2c(cc1OC)C[NH+](C)CC2|16|222.308|0.6646999999999996|22.9|2|1|0.5384615384615384|3|2|1|16|2|0.8118819893688443|0.2350000929440326|3.8395500078061513|-0.1672034627878499|1|0|False|1|1
23817|6-ethoxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline|CCOc1cc2c(cc1OC)CN(C)CC2|16|221.29999999999995|2.0818|21.700000000000003|3|0|0.5384615384615384|3|2|1|16|0|0.7797320946195377|0.2452276757360294|1.9555761676560248|-0.368403846471225|1|0|False|1|1
23835|2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium;iodide|Cc1cc(OCC[N+](C)(C)C)n(Cc2ccccc2)n1|20|274.38800000000003|2.32482|27.05|3|0|0.4375|6|2|2|20|0|0.7559746181771779|0.4209063601025566|2.448661674512316|-0.9537798844218448|1|0|False|1|1
23836|2-(2-benzyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium|Cc1cc(OCC[N+](C)(C)C)n(Cc2ccccc2)n1|20|274.38800000000003|2.32482|27.05|3|0|0.4375|6|2|2|20|0|0.7559746181771779|0.4209063601025566|2.448661674512316|-0.9537798844218448|1|0|False|1|1
23838|1,8-dimethylphenanthrene|Cc1cccc2c1ccc1c(C)cccc12|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.607467291818308|-0.1300109540174812|1|0|False|1|1
23841|2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate|CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]|15|268.503|2.1640000000000006|49.36|3|0|0.2222222222222222|3|1|1|15|2|0.7894485726330456|0.3146841278296391|3.0454231719717964|-1.0537599044492665|1|0|False|1|1
23844|4-[2-(tert-butylamino)-1-hydroxyethyl]phenol|CC(C)(C)NCC(O)c1ccc(O)cc1|15|209.289|1.8137|52.49|3|3|0.5|3|1|1|15|2|0.7113618322433193|0.3269063363284143|2.453613882030968|0.20184701909094|1|0|False|1|1
23845|4-[1-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol|CCCNCC(O)c1ccc(O)c(O)c1|15|211.261|1.1307999999999998|72.72|4|4|0.4545454545454545|5|1|1|15|2|0.4349817008050612|0.3317938507171758|2.5489498857833137|0.4105802404398067|1|0|True|1|1
23851|4-[1-hydroxy-2-(hydroxymethoxy)-2-(2-methoxyphenyl)ethyl]-2-methoxyphenol|COc1cc(C(O)C(OCO)c2ccccc2OC)ccc1O|23|320.341|2.1505000000000005|88.38000000000001|6|3|0.2941176470588235|7|2|2|23|4|0.6775661916510403|0.6682862274903996|3.138992039124135|0.7313500365020434|1|0|False|1|1
23860|2-carbazol-9-yl-N,N-dimethylethanamine|CN(C)CCn1c2ccccc2c2ccccc21|18|238.334|3.3561000000000023|8.17|2|0|0.25|3|3|3|18|0|0.6790156135484609|0.2517613833513532|1.7540379111990152|-0.8414604015650943|1|0|False|1|1
23861|2-[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]ethanol|CC(C)N(CCO)CCc1c[nH]c2ccccc12|18|246.354|2.4131|39.26|2|2|0.4666666666666667|6|2|2|18|0|0.8213349260557261|0.441424466881555|2.158851625086939|-0.5883050553811962|1|0|False|1|1
23863|2-chloro-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-N-ethylethanamine|CCN(CCCl)Cc1csc2ccc(Cl)cc12|17|288.24300000000005|4.615400000000003|3.24|2|0|0.3846153846153846|5|2|2|17|0|0.7258401236584807|0.4345713830449937|2.422722351071325|-1.9713957559918824|1|0|False|1|1
23865|1-(1-benzothiophen-3-yl)-2-piperidin-1-ylethanol|OC(CN1CCCCC1)c1csc2ccccc12|18|261.39000000000004|3.420600000000002|23.47|3|1|0.4666666666666667|3|3|2|18|2|0.9148284587371444|0.4441023728088987|2.5706488307284|-1.2767335642443558|1|0|False|1|1
23867|[2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium;chloride|C[NH+](C)CC(=O)c1csc2ccccc12|15|220.317|1.2284999999999997|21.51|2|1|0.25|3|2|2|15|0|0.7719269594646224|0.330799445843775|3.3357309210017183|-1.0119708635673732|1|0|False|1|1
23868|1-(1-benzothiophen-3-yl)-2-(dimethylamino)ethanone|CN(C)CC(=O)c1csc2ccccc12|15|219.309|2.645600000000001|20.31|3|0|0.25|3|2|2|15|0|0.739616662879308|0.3431147776719984|2.154001250672048|-1.4777271964458405|1|0|False|1|1
23870|1-(1-benzothiophen-3-yl)-2-morpholin-4-ylethanol|OC(CN1CCOCC1)c1csc2ccccc12|18|263.362|2.2669|32.7|4|1|0.4285714285714285|3|3|2|18|2|0.9217937175543164|0.5526426677451907|2.6561997741246266|-1.536516072892961|1|0|False|1|1
23871|1-[2,2-dichloro-1-(4-ethoxyphenyl)ethyl]-4-ethoxybenzene|CCOc1ccc(C(c2ccc(OCC)cc2)C(Cl)Cl)cc1|22|339.26199999999994|5.419600000000004|18.46|2|0|0.3333333333333333|7|2|2|22|0|0.6272566018387334|0.3410043983201044|2.0566476748046227|-0.2230446610991318|0|0|False|1|1
23878|N,N-dimethyl-2-(1-phenylinden-1-yl)ethanamine|CN(C)CCC1(c2ccccc2)C=Cc2ccccc21|20|263.384|3.951200000000002|3.24|1|0|0.2631578947368421|4|3|2|20|2|0.8070153605853532|0.3443875444986744|3.044581731032281|0.38958541921827|1|0|False|1|1
23880|2,4,5,7-tetramethylphenanthrene|Cc1cc(C)c2c(ccc3cc(C)cc(C)c32)c1|18|234.342|5.226680000000004|0.0|0|0|0.2222222222222222|0|3|3|18|0|0.4673147828071939|0.2592958866209459|2.087977139487334|-0.1194926181519666|0|0|False|1|1
23884|2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane|CC1([N+](=O)[O-])COC(c2ccc(Cl)cc2)OC1|17|257.673|2.4208000000000007|61.60000000000001|4|0|0.4545454545454545|2|2|1|17|0|0.6029609451075145|0.3523347972393495|2.8525205916605234|-0.2713969236533823|1|0|False|1|1
23886|2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid|CC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O|20|320.172|2.5976|75.63|3|2|0.3846153846153846|6|1|1|20|2|0.8446484615103461|0.4708641211897611|2.270380840185979|-1.1717236547216303|1|0|False|1|1
23890|N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC=O)CC2|28|385.41600000000017|2.4815000000000005|83.09|6|1|0.3333333333333333|6|3|2|28|2|0.7695373000038924|0.7820830248088474|3.123607065286164|1.045398220751875|1|0|False|1|1
23892|4-(3,4-diaminophenyl)benzene-1,2-diamine;tetrahydrochloride|Nc1ccc(-c2ccc(N)c(N)c2)cc1N|16|214.272|1.6824|104.08|4|4|0.0|1|2|2|16|0|0.5419332134305994|0.3668577519948218|2.0921330356991863|-0.1968671331712375|0|0|False|1|1
23893|disodium;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate|CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1|33|452.43100000000027|-2.400999999999996|216.2|12|3|0.25|9|3|3|33|2|0.3094201310733961|0.2225115051523659|3.7223716733758048|-0.7569055210773336|0|0|False|1|1
23895|1-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one;dihydrochloride|CN1CCN(CCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)C1=O|33|486.08500000000026|4.317800000000004|33.27|5|0|0.48|7|5|2|33|0|0.5830532655234673|0.6260784090355975|2.6113790261673504|-1.348990904831867|1|1|False|1|1
23896|1-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one|CN1CCN(CCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)C1=O|33|486.08500000000026|4.317800000000004|33.27|5|0|0.48|7|5|2|33|0|0.5830532655234673|0.6260784090355975|2.6113790261673504|-1.348990904831867|1|1|False|1|1
23897|3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one|CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2|20|276.38|1.96282|45.33|3|1|0.6875|3|3|1|20|2|0.917711580112694|0.3698345870007105|3.1678431578087736|-0.6341504326511302|1|0|False|1|1
23904|1,3,5-tris(3-chloro-2-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione|O=c1n(CC(O)CCl)c(=O)n(CC(O)CCl)c(=O)n1CC(O)CCl|24|406.6500000000001|-2.0291999999999977|126.69|9|3|0.75|9|1|1|24|6|0.406051649613536|0.2558283532085648|3.880409736180174|-0.1662065117133249|1|0|False|1|1
23908|6-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine|Cc1nc(N)nc(Nc2ccccc2)n1|15|201.23300000000003|1.50582|76.72|5|2|0.1|2|2|2|15|0|0.769619762520047|0.5907831619621463|1.9047402744389783|-1.5710014763251736|1|0|False|1|1
23909|dimethyl-[4-oxo-4-[2-(2-phenylethyl)phenyl]butyl]azanium;chloride|C[NH+](C)CCCC(=O)c1ccccc1CCc1ccccc1|22|296.434|2.5792|21.51|1|1|0.35|8|2|2|22|0|0.7429679481054986|0.3217644610110057|2.735046434109835|0.0243877251734727|1|0|False|1|1
23910|4-(dimethylamino)-1-[2-(2-phenylethyl)phenyl]butan-1-one|CN(C)CCCC(=O)c1ccccc1CCc1ccccc1|22|295.426|3.9963000000000033|20.31|2|0|0.35|8|2|2|22|0|0.6861735653917745|0.3218390043699328|1.845837642901044|-0.3728630923822091|1|0|False|1|1
23914|3-(2-ethylphenyl)-2-methylquinazolin-4-one|CCc1ccccc1-n1c(C)nc2ccccc2c1=O|20|264.328|3.256520000000002|34.89|3|0|0.1764705882352941|2|3|3|20|0|0.7117870968894493|0.4170685556368149|1.846885835877268|-1.08566989371505|1|0|False|1|1
23915|3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol|COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2|31|432.51300000000026|3.890900000000003|75.61000000000001|7|1|0.5|6|3|2|31|4|0.7421335364736595|0.7242585140357546|3.443696320027425|1.3181004182902063|1|0|False|1|1
23919|2-(diethylamino)ethyl-[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azanium;chloride|CCN(CC)CC[NH2+]C(C(=O)OCCC(C)C)c1ccccc1|23|321.485|2.2222|46.150000000000006|3|1|0.631578947368421|11|1|1|23|2|0.6358017296632953|0.3164519953163561|3.512938997739345|-0.4609274008556565|1|0|False|1|1
23920|13-methyl-17-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol|CC12CCC3c4ccc(O)cc4CCC3C1CCC2S|20|288.4559999999999|4.546700000000004|20.23|2|2|0.6666666666666666|0|4|1|20|10|0.6712310448354046|0.2148762546769149|3.997699308068386|1.7426535111138044|1|0|False|1|1
24022|2-(2-phenyl-1,3-dioxolan-4-yl)piperidine|c1ccc(C2OCC(C3CCCCN3)O2)cc1|17|233.31099999999995|2.2427|30.49|3|1|0.5714285714285714|2|3|1|17|6|0.8494823678681315|0.296884504954347|3.256637429561626|0.7506475075801413|1|0|False|1|1
24023|1-chloro-4-[dichloro-(4-chlorophenyl)methyl]benzene|Clc1ccc(C(Cl)(Cl)c2ccc(Cl)cc2)cc1|17|306.019|5.672100000000002|0.0|0|0|0.0769230769230769|2|2|2|17|0|0.6268572803150478|0.2845169865711929|1.924258710368308|-0.4244307263680646|0|0|False|1|1
24025|2-[2-(4-chlorophenyl)-2-phenyl-1,3-dioxolan-4-yl]piperidine|Clc1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1|24|343.8540000000001|4.098600000000002|30.49|3|1|0.4|3|4|2|24|6|0.9097828779112104|0.515197497690218|3.4416586641385933|0.3822084798190208|1|0|False|1|1
24027|2-[2,2-bis(4-chlorophenyl)-1,3-dioxolan-4-yl]piperidine|Clc1ccc(C2(c3ccc(Cl)cc3)OCC(C3CCCCN3)O2)cc1|25|378.29900000000015|4.752000000000003|30.49|3|1|0.4|3|4|2|25|4|0.836134156344562|0.5313144123223867|3.325026292764246|0.4172257298083561|1|0|False|1|1
24028|2-[2,2-bis(4-methoxyphenyl)-1,3-dioxolan-4-yl]piperidin-1-ium;chloride|COc1ccc(C2(c3ccc(OC)cc3)OCC(C3CCCC[NH2+]3)O2)cc1|27|370.4690000000002|2.4362000000000004|53.53|4|1|0.4545454545454545|5|4|2|27|4|0.8783930865082488|0.7551084241434923|3.938344096415781|0.3414493604901519|1|0|False|1|1
24029|2-[2,2-bis(4-methoxyphenyl)-1,3-dioxolan-4-yl]piperidine|COc1ccc(C2(c3ccc(OC)cc3)OCC(C3CCCCN3)O2)cc1|27|369.4610000000002|3.4624000000000024|48.95|5|1|0.4545454545454545|5|4|2|27|4|0.874650697368655|0.7717923280464624|3.2656278354615464|0.5828548035487074|1|0|False|1|1
24031|2-(2-benzyl-1,3-dioxolan-4-yl)piperidine|c1ccc(CC2OCC(C3CCCCN3)O2)cc1|18|247.338|2.1127|30.49|3|1|0.6|3|3|1|18|6|0.8871340909859842|0.3248906666599629|3.4027472088562725|0.7671027298573001|1|0|False|1|1
24034|methyl-[2-methyl-3-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)propyl]azanium;chloride|C[NH2+]CC(C)CN1CCCCCc2ccccc21|18|247.406|2.0487|19.85|1|1|0.625|4|2|1|18|2|0.8630051644461089|0.2115131191706501|3.390226189218966|-0.7150733265585278|1|0|False|1|1
24035|N,2-dimethyl-3-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)propan-1-amine|CNCC(C)CN1CCCCCc2ccccc21|18|246.398|3.0749000000000013|15.27|2|1|0.625|4|2|1|18|2|0.8780725509687589|0.242227289817876|2.5790545915858303|-0.5088431594508056|1|0|False|1|1
24039|5-benzyl-2-(1-methylpiperidin-4-yl)-4-phenyl-1H-pyrazol-3-one|CN1CCC(n2[nH]c(Cc3ccccc3)c(-c3ccccc3)c2=O)CC1|26|347.46200000000016|3.7009000000000025|41.03|3|1|0.3181818181818182|4|4|3|26|0|0.7817130708718819|0.6450261730483888|2.419043254645846|-0.3370412600346846|1|0|False|1|1
24040|4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
24043|2-bromo-5,7-dimethyl-1,7-dihydroimidazo[4,5-c]pyridine-4,6-dione|CC1C(=O)N(C)C(=O)c2nc(Br)[nH]c21|14|258.075|0.8878999999999999|66.06|3|1|0.375|0|2|1|14|2|0.7024924852493266|0.3174375447592843|3.9062585006863415|-0.0796384526245142|1|0|False|1|1
24046|4-(2-cyanoethyl)-4-(4-methylbenzoyl)heptanedinitrile|Cc1ccc(C(=O)C(CCC#N)(CCC#N)CCC#N)cc1|22|293.36999999999995|4.075460000000003|88.44|4|0|0.4444444444444444|8|1|1|22|0|0.6754562702820682|0.4253402699067054|3.080022726669733|-0.4845902726665362|1|0|False|1|1
24047|2-(4-nitrophenyl)butanoic acid|CCC(C(=O)O)c1ccc([N+](=O)[O-])cc1|15|209.201|2.173|80.44|3|1|0.3|4|1|1|15|2|0.6082402299548788|0.397731547137771|2.3362988820309667|-0.8458291874828932|1|0|False|1|1
24049|N-ethyl-N-(2-phenoxyethyl)acetamide|CCN(CCOc1ccccc1)C(C)=O|15|207.273|1.9338|29.54|2|0|0.4166666666666667|5|1|1|15|0|0.7380451794849092|0.2279706536075098|1.7165023495731475|-1.4042148846817868|1|0|False|1|1
24050|phenyl-(4-phenylphenyl)diazene|c1ccc(N=Nc2ccc(-c3ccccc3)cc2)cc1|20|258.324|5.769000000000004|24.72|2|0|0.0|3|3|3|20|0|0.5327269551169856|0.3372666806663701|1.6523349980468254|-0.5509811052271549|0|0|True|1|1
24052|3,3-diphenylprop-2-enyl(dimethyl)azanium;chloride|C[NH+](C)CC=C(c1ccccc1)c1ccccc1|18|238.354|2.2628000000000004|4.44|0|1|0.1764705882352941|4|2|2|18|0|0.8331628401992286|0.3555528429167039|2.739750928950494|0.0400919586065055|1|0|False|1|1
24053|N,N-dimethyl-3,3-diphenylprop-2-en-1-amine|CN(C)CC=C(c1ccccc1)c1ccccc1|18|237.346|3.6799000000000026|3.24|1|0|0.1764705882352941|4|2|2|18|0|0.7837644024931206|0.3345814996435741|1.8612630591280104|-0.1543464059262722|1|0|False|1|1
24054|4-phenyl-1,2-dihydronaphthalene|C1=C(c2ccccc2)c2ccccc2CC1|16|206.28799999999995|4.064500000000002|0.0|0|0|0.125|1|3|2|16|0|0.6595938707644285|0.2389209828154985|1.8926398215021767|0.3990198390131187|1|0|False|1|1
24056|phenanthrene-3-carboxylic acid|O=C(O)c1ccc2ccc3ccccc3c2c1|17|222.243|3.691200000000002|37.3|1|1|0.0|1|3|3|17|0|0.637361062899367|0.3072492234122467|1.5735274923586111|-0.1137584349338941|1|0|False|1|1
24059|(3-cyano-3,3-diphenylpropyl)-dimethylazanium;chloride|C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1|20|265.38000000000005|2.0308800000000007|28.23|1|1|0.2777777777777778|5|2|2|20|0|0.8800895822703076|0.3374466641040384|3.0361562812213974|-0.2947753675618449|1|0|False|1|1
24060|4-(dimethylamino)-2,2-diphenylbutanenitrile|CN(C)CCC(C#N)(c1ccccc1)c1ccccc1|20|264.372|3.447980000000002|27.03|2|0|0.2777777777777778|5|2|2|20|0|0.8267601226408481|0.3400418400509044|2.161606483650546|-0.5828182253950449|1|0|False|1|1
24063|3-methoxy-5,6-diphenyl-1,2,4-triazine|COc1nnc(-c2ccccc2)c(-c2ccccc2)n1|20|263.3|3.214200000000001|47.900000000000006|4|0|0.0625|3|3|3|20|0|0.7276367768270998|0.5667461982604078|1.952140567229769|-0.7959590656887451|1|0|False|1|1
24064|trimethyl-[2-[4-[4-[2-oxo-2-(trimethylazaniumyl)ethyl]phenyl]phenyl]acetyl]azanium;dibromide|C[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)C)cc2)cc1|26|354.494|2.904200000000001|34.14|2|0|0.3636363636363636|5|2|2|26|0|0.773939230798563|0.393301291608429|2.7512527055759755|-0.106503551441223|1|0|False|1|1
24065|trimethyl-[2-[4-[4-[2-oxo-2-(trimethylazaniumyl)ethyl]phenyl]phenyl]acetyl]azanium|C[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)C)cc2)cc1|26|354.494|2.904200000000001|34.14|2|0|0.3636363636363636|5|2|2|26|0|0.773939230798563|0.393301291608429|2.7512527055759755|-0.106503551441223|1|0|False|1|1
24066|4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2CCC(CO)O2)c(=O)n1|15|211.221|-0.5046000000000002|90.37|6|2|0.5555555555555556|2|2|1|15|4|0.6875458801290977|0.3738843645665796|3.417990020943229|1.2753722241588197|1|0|False|1|1
24067|2-pyridin-3-ylquinoline-4-carboxylic acid|O=C(O)c1cc(-c2cccnc2)nc2ccccc12|19|250.257|2.995000000000002|63.08|3|1|0.0|2|3|3|19|0|0.7589846918783366|0.5627445252424522|1.7789020903776631|-1.1608567169958215|1|0|False|1|1
24068|2-(4-acetamidophenyl)-2-prop-2-enylpent-4-enamide|C=CCC(CC=C)(C(N)=O)c1ccc(NC(C)=O)cc1|20|272.348|2.5203000000000007|72.19|2|2|0.25|7|1|1|20|0|0.748541605546212|0.3638061357116422|2.6468440005196427|-0.619726611015585|1|0|False|1|1
24071|2-[4-(hydrazinecarbonyl)phenyl]-2-prop-2-enylpent-4-enamide|C=CCC(CC=C)(C(N)=O)c1ccc(C(=O)NN)cc1|20|273.336|1.1654|98.21|3|3|0.2|7|1|1|20|0|0.3007890160894729|0.3867956958921609|2.7977106671863083|-0.5840253905822951|1|0|False|1|1
24089|1-[2-[di(propan-2-yl)amino]ethoxy]-1-phenylbutan-1-ol|CCCC(O)(OCCN(C(C)C)C(C)C)c1ccccc1|21|293.451|3.7672000000000025|32.7|3|1|0.6666666666666666|9|1|1|21|2|0.7035561020359418|0.3291267668650658|3.1287329261693424|-0.4380107654923999|1|0|False|1|1
24098|2-benzhydryloxy-N,N-dimethylethanamine;2-hydroxybenzoic acid|CN(C)CCOC(c1ccccc1)c1ccccc1|19|255.361|3.3542000000000023|12.47|2|0|0.2941176470588235|6|2|2|19|0|0.784550440095116|0.2867758541830889|1.815224328139904|-0.5220783099457842|1|0|False|1|1
24100|5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-amine|NC1=NCC(c2ccc(C(F)(F)F)cc2)O1|16|230.189|2.0914|47.61|3|1|0.3|1|2|1|16|2|0.8025180147023068|0.3078876594887155|3.0033298679460128|-0.1309734045423|1|0|False|1|1
24103|2-pyridin-2-ylquinoline-4-carboxylic acid|O=C(O)c1cc(-c2ccccn2)nc2ccccc12|19|250.257|2.995000000000002|63.08|3|1|0.0|2|3|3|19|0|0.7589846918783366|0.5627445252424522|1.791008663804238|-1.022494219404558|1|0|False|1|1
24107|2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one|CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21|22|312.80000000000007|3.2639000000000014|23.550000000000004|2|0|0.2777777777777778|0|4|2|22|2|0.7452224527940338|0.265310975231382|2.7871165379962246|-0.6958868609483999|1|0|False|1|1
24110|(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium;hydroxide;iodide|CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C|26|353.5300000000001|4.111500000000003|43.09|1|1|0.4347826086956521|8|2|2|26|0|0.7131154199141896|0.4061092768161491|2.683126564219892|0.1435087612122|1|0|False|1|1
24119|2-ethoxy-2,2-diphenylacetic acid|CCOC(C(=O)O)(c1ccccc1)c1ccccc1|19|256.301|3.051300000000002|46.53|2|1|0.1875|5|2|2|19|0|0.8939428088298225|0.4591622363649655|2.0510156101911843|-0.0904914045527263|1|0|False|1|1
24121|6-nitrochrysene|O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12|21|273.291|5.054400000000003|43.14|2|0|0.0|1|4|4|21|0|0.2763681606922173|0.30065945832444|1.874103141239232|-0.4715200028643476|0|0|False|1|1
24122|7-methyl-9,10-dihydrobenzo[a]pyrene|CC1=CCCc2c1cc1ccc3cccc4ccc2c1c34|21|268.35900000000004|5.933500000000004|0.0|0|0|0.1428571428571428|0|5|4|21|0|0.3464590888442997|0.2378823559864379|2.486684811499167|0.7891856247922759|0|0|False|1|1
24127|2-(2-phenylphenoxy)ethanol|OCCOc1ccccc1-c1ccccc1|16|214.264|2.7247000000000003|29.46|2|1|0.1428571428571428|4|2|2|16|0|0.847539811766976|0.3808872948000436|1.4648528943336014|-0.1757396635006125|1|0|False|1|1
24130|1-cyclohexyloxy-3,5-dinitrobenzene|O=[N+]([O-])c1cc(OC2CCCCC2)cc([N+](=O)[O-])c1|19|266.253|3.214500000000002|95.51|5|0|0.5|4|2|1|19|0|0.615398587244402|0.4234345975150974|2.2205357359773483|-0.3661871618205947|1|0|False|1|1
24131|2-(2,4-dinitrophenoxy)benzoic acid|O=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|22|304.21400000000006|2.993500000000002|132.81|6|1|0.0|5|2|2|22|0|0.6624489057081665|0.6525204797143627|1.9771548956482967|-0.9679073163263864|1|0|False|1|1
24132|1-(4-methylcyclohexyl)oxy-2,4-dinitrobenzene|CC1CCC(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1|20|280.28000000000003|3.4605000000000024|95.51|5|0|0.5384615384615384|4|2|1|20|0|0.621195165691222|0.4305188444535564|2.2305496415452843|-0.5767354236935949|1|0|False|1|1
24134|2-(3,5-dibromophenoxy)acetic acid|O=C(O)COc1cc(Br)cc(Br)c1|13|309.94100000000003|2.6750000000000007|46.53|2|1|0.125|3|1|1|13|0|0.9335178710665244|0.3171967980507882|2.03016634341542|-0.6161835639277693|1|0|False|1|1
24138|2-pentyl-3,4-dihydro-1H-isoquinoline|CCCCCN1CCc2ccccc2C1|15|203.329|3.2349000000000023|3.24|1|0|0.5714285714285714|4|2|1|15|0|0.6790374722170796|0.2282780177578303|1.7150600418808413|-0.9374457243065266|1|0|False|1|1
24145|3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one|Nc1ccc(S(=O)(=O)C(CC(=O)c2ccccc2)c2ccccc2)cc1|26|365.45400000000006|4.056800000000004|77.23|4|1|0.0952380952380952|6|3|3|26|2|0.5278267824317379|0.8834294014283338|2.438329857680316|-0.6697092239667575|1|0|False|1|1
24171|N-[2-hydroxy-5-[1-hydroxy-2-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]methanesulfonamide|COc1ccc(CCNC(C)C(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1|27|394.4930000000001|2.0265|107.89|6|4|0.3684210526315789|9|2|2|27|4|0.4848667207995441|0.4597379430381753|2.987718593113064|-0.3906819478161147|1|0|False|1|1
24174|calcium;2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate|C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl|19|302.1329999999999|2.271|66.43|4|0|0.2307692307692307|6|1|1|19|0|0.5970041677279345|0.4386711957136809|3.088394789678364|0.0014178954900789|1|0|False|1|1
24177|2-quinolin-8-ylsulfanylethanol|OCCSc1cccc2cccnc12|14|205.282|2.3191999999999995|33.120000000000005|3|1|0.1818181818181818|3|2|2|14|0|0.7805496777450465|0.4493958599084004|2.108644563178066|-1.2516795861096643|1|0|False|1|1
24180|calcium;3-hydroxy-4-methoxybenzenesulfonate|COc1ccc(S(=O)(=O)[O-])cc1O|13|203.195|0.3048999999999999|86.66000000000001|5|1|0.1428571428571428|2|1|1|13|0|0.698529689304778|0.4005703752933638|2.561817578063124|-0.0400667188693461|1|0|False|1|1
24181|3-hydroxy-4-methoxybenzenesulfonic acid|COc1ccc(S(=O)(=O)O)cc1O|13|204.203|0.6474999999999997|83.83000000000001|4|2|0.1428571428571428|2|1|1|13|0|0.6907115175079451|0.3960830585232767|1.8843659943527185|0.0153175107078077|1|0|False|1|1
24183|3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole|CN1CCc2[nH]c3ccccc3c2CC1|15|200.285|2.1983|19.03|1|1|0.3846153846153846|0|3|2|15|0|0.6904390308913446|0.2216020445098871|2.02387018174098|-0.59378373817706|1|0|True|1|1
24184|3-benzyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole|c1ccc(CN2CCc3[nH]c4ccccc4c3CC2)cc1|21|276.383|3.7687000000000026|19.03|1|1|0.2631578947368421|2|4|3|21|0|0.7546581993139357|0.2993520609276753|1.8391315325200808|-0.8634562707986236|1|0|True|1|1
24192|2-(azepan-1-yl)-2-phenylethanol|OCC(c1ccccc1)N1CCCCCC1|16|219.3279999999999|2.596000000000001|23.47|2|1|0.5714285714285714|3|2|1|16|2|0.8443562837181525|0.2438280721558943|2.189334033992731|-0.8261532842198874|1|0|False|1|1
24198|2-(2,4-dichlorophenyl)-2-hydroxyacetic acid|O=C(O)C(O)c1ccc(Cl)cc1Cl|13|221.039|2.1114000000000006|57.53|2|2|0.125|2|1|1|13|2|0.8033895426577708|0.2826926204739984|2.440851870701941|-0.3373656387392|1|0|False|1|1
24199|1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol|C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1|23|317.49700000000024|2.8465000000000007|23.47|2|1|0.7|4|3|1|23|2|0.8633480387484694|0.2861335476468645|3.2874365501868983|-0.0923189095219739|1|0|False|1|1
24211|2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one|CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O|25|344.3190000000001|2.12662|121.13|7|3|0.2777777777777778|2|3|1|25|2|0.5548097146790966|0.3432253949044843|3.93535809407825|1.9763760988007084|1|0|False|1|1
24212|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3-methoxypropylamino)propan-1-ol|COCCCNC(C)C(O)C1COc2ccccc2O1|20|281.35200000000003|1.201899999999999|59.95|5|2|0.6|7|2|1|20|6|0.7355378682011321|0.51856300538739|3.453032868404244|0.21193395130571|1|0|False|1|1
24213|3,3-bis(4-aminophenyl)propanenitrile|N#CCC(c1ccc(N)cc1)c1ccc(N)cc1|18|237.306|2.89658|75.83|3|2|0.1333333333333333|3|2|2|18|0|0.8057268371043265|0.5606405307203285|2.2245584124172524|-0.3149056784663221|1|0|True|1|1
24220|1-(2-methoxyethylamino)-3-phenoxybutan-2-ol|COCCNCC(O)C(C)Oc1ccccc1|17|239.315|1.0507999999999988|50.72|4|2|0.5384615384615384|8|1|1|17|4|0.6658165357440412|0.4442286559742059|2.791930626837013|-0.1647069009423765|1|0|False|1|1
24221|1-(3-methoxypropylamino)-3-phenoxybutan-2-ol|COCCCNCC(O)C(C)Oc1ccccc1|18|253.34200000000004|1.4408999999999996|50.72|4|2|0.5714285714285714|9|1|1|18|4|0.653899950016639|0.4041601464854951|2.802746213069818|-0.076122835751|1|0|False|1|1
24222|1-(3-methoxypropylamino)-3-methyl-3-phenoxybutan-2-ol|COCCCNCC(O)C(C)(C)Oc1ccccc1|19|267.369|1.831|50.72|4|2|0.6|9|1|1|19|2|0.6702678045419903|0.4133071486239391|2.74430411894315|-0.1008176577775|1|0|False|1|1
24223|1-(4-methoxybutylamino)-3-methyl-3-phenoxybutan-2-ol|COCCCCNCC(O)C(C)(C)Oc1ccccc1|20|281.396|2.2211|50.72|4|2|0.625|10|1|1|20|2|0.6457311142358235|0.3769892768307123|2.741769415761347|-0.0649790265684099|1|0|False|1|1
24224|[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-dimethylazanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
24225|1-(1-benzothiophen-3-yl)-2-(dimethylamino)ethanol|CN(C)CC(O)c1csc2ccccc12|15|221.325|2.4963000000000006|23.47|3|1|0.3333333333333333|3|2|2|15|2|0.860478996360442|0.4224285473153854|2.746229596316681|-1.188591436875073|1|0|False|1|1
24226|N-[2-hydroxy-5-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenyl]methanesulfonamide|CC(COc1ccccc1)NC(C)C(O)c1ccc(O)c(NS(C)(=O)=O)c1|27|394.4930000000001|2.2427|107.89|6|4|0.3684210526315789|9|2|2|27|6|0.4860076961476514|0.461176185658511|3.3196364695811047|-0.6245150842280471|1|0|False|1|1
24228|2-(3-hydroxyquinolin-2-yl)indene-1,3-dione|O=C1c2ccccc2C(=O)C1c1nc2ccccc2cc1O|22|289.29|3.103200000000001|67.26|4|1|0.0555555555555555|1|4|3|22|0|0.6989210087105517|0.6408294488683424|2.3054530275164264|-0.077079621427159|1|0|True|1|1
24234|diethyl-[3-(4-fluorobenzoyl)oxypropyl]azanium;chloride|CC[NH+](CC)CCCOC(=O)c1ccc(F)cc1|18|254.325|1.2973|30.74|2|1|0.5|7|1|1|18|0|0.5870783538577177|0.2867578885110144|3.098803425991916|-0.6417002495987832|1|0|False|1|1
24236|2-(2-methoxyethylamino)-3-methyl-3-phenoxybutan-2-ol|COCCNC(C)(O)C(C)(C)Oc1ccccc1|18|253.342|1.7884999999999998|50.72|4|2|0.5714285714285714|7|1|1|18|2|0.574382889437381|0.4732790047608901|2.9142801923586834|-0.4982641478125499|1|0|False|1|1
24241|12H-naphtho[3,2-a]carbazole-5,13-dione|O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c2ccccc21|23|297.313|4.0965000000000025|49.93|2|1|0.0|0|5|4|23|0|0.4676831837787757|0.3659516958506356|2.083790978484741|0.5671955369018261|1|0|True|1|1
24248|(4-isothiocyanatophenyl)-phenyldiazene|S=C=Nc1ccc(N=Nc2ccccc2)cc1|17|239.30300000000005|4.836300000000002|37.08|4|0|0.0|3|2|2|17|0|0.4288261752212519|0.472242684110035|2.528780427994402|-0.7207471184200647|1|0|True|1|1
24251|diethyl-[2-(4-fluorobenzoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(F)cc1|17|240.298|0.9072|30.74|2|1|0.4615384615384615|6|1|1|17|0|0.749179019516791|0.2806851248535288|3.137265272511588|-0.7051150407604765|1|0|False|1|1
24253|1-(4-methoxybutylamino)-3-phenoxybutan-2-ol|COCCCCNCC(O)C(C)Oc1ccccc1|19|267.369|1.831|50.72|4|2|0.6|10|1|1|19|4|0.635065844771241|0.3690735598106854|2.807496321854307|-0.0396976882691421|1|0|False|1|1
24254|3-phenylbut-1-enylbenzene|CC(C=Cc1ccccc1)c1ccccc1|16|208.304|4.503500000000003|0.0|0|0|0.125|3|2|2|16|2|0.6961378659885696|0.2778237589036856|2.221769385874892|0.3885679147104375|1|0|False|1|1
24260|2-(4-aminophenyl)-3H-benzimidazol-5-amine|Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1|17|224.267|2.3943000000000003|80.72|3|3|0.0|1|3|3|17|0|0.5550125597931367|0.4718360670846971|2.0232901297212464|-0.8666948649228705|1|0|False|1|1
24272|N'-(7-amino-1H-indol-3-yl)-N-hydroxyethanimidamide|CC(=Nc1c[nH]c2c(N)cccc12)NO|15|204.23300000000003|1.7787999999999995|86.43|3|4|0.1|1|2|2|15|0|0.2469968781402604|0.3224860927420693|3.2369287231995214|-0.04118146664904|1|0|False|1|1
24282|magnesium;5-ethyl-2,6-dioxo-5-phenylpyrimidin-4-olate|CCC1(c2ccccc2)C(=O)NC(=O)N=C1[O-]|17|231.231|0.343|81.59|3|1|0.25|2|2|1|17|2|0.796509343598502|0.344203583558186|3.4979902746911744|-0.1621112375356882|1|0|False|1|1
24283|calcium;5-ethyl-2,6-dioxo-5-phenylpyrimidin-4-olate|CCC1(c2ccccc2)C(=O)NC(=O)N=C1[O-]|17|231.231|0.343|81.59|3|1|0.25|2|2|1|17|2|0.796509343598502|0.344203583558186|3.4979902746911744|-0.1621112375356882|1|0|False|1|1
24285|4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;3-[1-hydroxy-2-(methylamino)ethyl]phenol|Nc1ccc(S(=O)(=O)Nc2nccs2)cc1|16|255.32400000000004|1.5261|85.08|5|2|0.0|3|2|2|16|0|0.8143349412643328|0.672401019442497|2.031708475348333|-2.0941741915588565|1|0|False|1|1
24296|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
24298|10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;naphthalene-1,5-disulfonic acid|CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21|26|386.5860000000001|4.901100000000005|23.55|4|0|0.4285714285714285|4|4|2|26|4|0.7454999719210017|0.5176787766592101|3.392433688306271|-0.7370509397864383|1|0|False|1|1
24301|[3-(2-methylaziridine-1-carbonyl)phenyl]-(2-methylaziridin-1-yl)methanone|CC1CN1C(=O)c1cccc(C(=O)N2CC2C)c1|18|244.29399999999995|1.3752000000000002|40.16|2|0|0.4285714285714285|2|3|1|18|8|0.7372428297308186|0.2169628615244775|2.923845047380249|-0.8482333810740998|1|0|False|1|1
24303|diethyl-(5-phenyl-1,3,4-oxadiazol-2-yl)azanium;chloride|CC[NH+](CC)c1nnc(-c2ccccc2)o1|16|218.28000000000003|1.2927999999999995|43.36|3|1|0.3333333333333333|4|2|2|16|0|0.8406573665800312|0.5052989422281956|3.3720869368867934|-0.7871299252538688|1|0|False|1|1
24304|N,N-diethyl-5-phenyl-1,3,4-oxadiazol-2-amine|CCN(CC)c1nnc(-c2ccccc2)o1|16|217.272|2.5828000000000007|42.16|4|0|0.3333333333333333|4|2|2|16|0|0.7889923866340757|0.4981712998209778|2.2050156994286|-1.2333769100683685|1|0|False|1|1
24320|tribenzylazanium;chloride|c1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)cc1|22|288.41400000000004|3.4719000000000024|4.44|0|1|0.1428571428571428|6|3|3|22|0|0.708194472892272|0.4309408772367263|2.404006343387076|-0.0939921935014591|1|0|False|1|1
24321|N,N-dibenzyl-1-phenylmethanamine|c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1|22|287.406|4.889000000000004|3.24|1|0|0.1428571428571428|6|3|3|22|0|0.623726588047103|0.4020242794322518|1.1848210287017586|-0.6060329060807773|1|0|False|1|1
24326|5-chloro-N-(4-chlorophenyl)-2-hydroxybenzamide|O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O|18|282.12600000000003|3.951300000000001|49.33|2|2|0.0|2|2|2|18|0|0.87569736042866|0.4174345090729153|1.5358246567611449|-1.2933878685082223|1|0|False|1|1
24348|calcium;2-amino-2-(4-hydroxy-3-iodophenyl)acetate|NC(C(=O)[O-])c1ccc(O)c(I)c1|13|292.052|-0.2534999999999997|86.38000000000001|4|2|0.125|2|1|1|13|2|0.7357264757696184|0.4248742562614663|3.5871586580322568|0.1815733909401923|1|0|False|1|1
24349|2-amino-2-(4-hydroxy-3-iodophenyl)acetic acid|NC(C(=O)O)c1ccc(O)c(I)c1|13|293.05999999999995|1.0812|83.55000000000001|3|3|0.125|2|1|1|13|2|0.7124875379439324|0.3428094196272614|2.900511599208727|0.4102896689662692|1|0|False|1|1
24351|1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one;hydrochloride|CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2|24|340.492|4.833700000000005|23.550000000000004|4|0|0.35|6|3|2|24|0|0.7025621985970761|0.5140111079333739|2.281306107157439|-1.1871906805783965|1|0|False|1|1
24352|1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one|CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2|24|340.492|4.833700000000005|23.550000000000004|4|0|0.35|6|3|2|24|0|0.7025621985970761|0.5140111079333739|2.281306107157439|-1.1871906805783965|1|0|False|1|1
24360|(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione|CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1|26|348.35800000000006|2.0796|81.42|6|1|0.25|1|5|3|26|2|0.5327639891125654|0.6564569549271994|3.1755009595514183|1.014891878967411|1|0|False|1|1
24361|N-(2,6-dimethylphenyl)-2-pyrrolidin-1-ylacetamide|Cc1cccc(C)c1NC(=O)CN1CCCC1|17|232.327|2.33774|32.34|2|1|0.5|3|2|1|17|0|0.8672079080616603|0.2654423074693882|1.6278435049174806|-1.904632598231172|1|0|False|1|1
24364|4-bromo-2-nitrophenol|O=[N+]([O-])c1cc(Br)ccc1O|11|218.006|2.0629000000000004|63.370000000000005|3|1|0.0|1|1|1|11|0|0.5790391897350138|0.3228036484834709|1.9744496731672552|-0.912260759978|1|0|False|1|1
24367|N',N'-bis(2-chloroprop-2-enyl)-2-phenylacetohydrazide|C=C(Cl)CN(CC(=C)Cl)NC(=O)Cc1ccccc1|19|299.201|3.067300000000001|32.34|2|1|0.2142857142857142|7|1|1|19|0|0.7848104457450884|0.3120863165061721|2.780497760092564|-0.6692533995192104|1|0|False|1|1
24369|N-(1,3-dichloropropan-2-ylideneamino)-2-phenylacetamide|O=C(Cc1ccccc1)NN=C(CCl)CCl|16|259.136|2.1789|41.46|2|1|0.2727272727272727|5|1|1|16|0|0.4911970169361239|0.3133297181329234|2.4205146291944857|-1.2339123624382498|1|0|False|1|1
24371|5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid|CCC1C(c2ccccc2)=CCC(C(=O)O)C1C|18|244.334|3.836800000000002|37.3|1|1|0.4375|3|2|1|18|6|0.8768093871735909|0.235028459514703|3.435583413984478|1.054457876071011|1|0|False|1|1
24377|N-[4-[1-hydroxy-2-(methylamino)propyl]phenyl]methanesulfonamide|CNC(C)C(O)c1ccc(NS(C)(=O)=O)cc1|17|258.343|0.6993999999999997|78.43|4|3|0.4545454545454545|5|1|1|17|4|0.7262001064853607|0.444700549035754|2.84066216529855|-0.4861586245349587|1|0|False|1|1
24382|2-(4-acetyl-3-hydroxyphenoxy)ethyl-diethylazanium;chloride|CC[NH+](CC)CCOc1ccc(C(C)=O)c(O)c1|18|252.334|0.8983000000000001|50.97|3|2|0.5|7|1|1|18|0|0.7088846313504489|0.4003002192724585|3.397641799618289|0.0622323388735277|1|0|False|1|1
24383|1-[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl]ethanone|CCN(CC)CCOc1ccc(C(C)=O)c(O)c1|18|251.326|2.3154000000000003|49.77|4|1|0.5|7|1|1|18|0|0.7555097062289141|0.4677168013950958|2.0299045939667977|-0.6382873684470277|1|0|False|1|1
24389|2-(2,4-dichlorophenyl)sulfanylacetic acid|O=C(O)CSc1ccc(Cl)cc1Cl|13|237.107|3.1701000000000006|37.3|2|1|0.125|3|1|1|13|0|0.8200774125917945|0.2783827339033813|1.9208845851736616|-1.5521929101458458|1|0|False|1|1
24390|5-fluoro-3-phenyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indole|Fc1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c2c1|30|400.49700000000007|6.115600000000005|28.26|2|1|0.2307692307692307|6|5|4|30|0|0.4225417379333783|0.458265387662628|2.1125843179585875|-0.9707029466528332|0|0|False|1|1
24391|3-phenyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indole|c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ccccc23)cc1|29|382.507|5.976500000000004|28.26|2|1|0.2307692307692307|6|5|4|29|0|0.4444524845988097|0.4526216400561461|2.008276592608759|-0.6405655686497309|0|0|False|1|1
24392|1-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-methoxyanilino)-2-phenylethanone|CCN(CC)CCOc1ccc(C(=O)C(Nc2ccc(OC)cc2)c2ccccc2)cc1|32|432.56400000000014|5.4519000000000055|50.8|5|1|0.2962962962962963|12|3|3|32|2|0.3856877747875522|0.6670929620271239|2.5404706661581056|-1.0133262222525563|0|0|True|1|1
24397|7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine|N=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1|20|285.73400000000004|1.79817|59.68000000000001|3|2|0.0666666666666666|1|3|2|20|0|0.8392472286991424|0.4897104203646272|2.9373214634076312|-0.407534221722885|1|0|False|1|1
24405|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol|CC(C)=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O|24|335.3640000000001|-0.1841000000000003|125.55|9|4|0.5333333333333333|5|3|2|24|8|0.5543788681403139|0.3167783566073653|3.827792190016699|1.198179711867029|1|0|False|1|1
24415|N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide|CCNCC(=O)Nc1c(C)cccc1C|15|206.289|1.85144|41.13|2|2|0.4166666666666667|4|1|1|15|0|0.7890514870790584|0.2912396277605553|1.7728652013555113|-1.2634971499656529|1|0|False|1|1
24418|diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium;diiodide|CC[N+](C)(CC)CCOCCOC(=O)C(c1ccccc1)[N+]1(C)CCCCC1|28|392.5840000000002|3.4044000000000016|35.53|3|0|0.6956521739130435|11|2|1|28|2|0.328895851500185|0.2672027380848184|3.712349953459333|0.0309499920317214|1|0|False|1|1
24419|diethyl-methyl-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylacetyl]oxyethoxy]ethyl]azanium|CC[N+](C)(CC)CCOCCOC(=O)C(c1ccccc1)[N+]1(C)CCCCC1|28|392.5840000000002|3.4044000000000016|35.53|3|0|0.6956521739130435|11|2|1|28|2|0.328895851500185|0.2672027380848184|3.712349953459333|0.0309499920317214|1|0|False|1|1
24429|3-[bis(2-chloroethyl)aminomethyl]-1,3-benzoxazol-2-one|O=c1oc2ccccc2n1CN(CCCl)CCCl|18|289.1619999999999|2.3316|38.38|4|0|0.4166666666666667|6|2|2|18|0|0.7660634833327695|0.5405457917783255|2.652923118299606|-1.3361828835521057|1|0|False|1|1
24430|2-(furan-2-yl)-4,6-diphenyl-1,3,5-triazine|c1ccc(-c2nc(-c3ccccc3)nc(-c3ccco3)n2)cc1|23|299.333|4.465600000000003|51.81|4|0|0.0|3|4|4|23|0|0.5599647319370787|0.5346221373147083|1.9227966291611267|-0.9898537008989088|1|0|False|1|1
24431|2-(3-nitrophenyl)-4,6-diphenyl-1,3,5-triazine|O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1|27|354.369|4.780800000000004|81.81|5|0|0.0|4|4|4|27|0|0.3889463852370869|0.6516152153581979|1.945974063103844|-1.0669718347924813|1|0|False|1|1
24432|2,4,6-tris(4-methoxyphenyl)-1,3,5-triazine|COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC)cc3)n2)cc1|30|399.4500000000001|4.898400000000004|66.36|6|0|0.125|6|4|4|30|0|0.4594873252572434|0.6482641203178272|1.6008407620448697|-0.3963318745976299|1|0|False|1|1
24466|5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine|Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1|17|269.135|2.9232200000000006|77.82|4|2|0.0909090909090909|1|2|2|17|0|0.8338455327068534|0.5806130342814982|2.2022291236465765|-0.8937215612264232|1|0|False|1|1
24467|1-[4-(2-hydroxypropoxy)naphthalen-1-yl]ethanone|CC(=O)c1ccc(OCC(C)O)c2ccccc12|18|244.29|2.8020000000000014|46.53|3|1|0.2666666666666666|4|2|2|18|2|0.841117670142561|0.5409823979550796|2.3718221892189657|-0.0519547153105816|1|0|False|1|1
24468|1-[4-(2-hydroxybutoxy)naphthalen-1-yl]ethanone|CCC(O)COc1ccc(C(C)=O)c2ccccc12|19|258.317|3.1921000000000017|46.53|3|1|0.3125|5|2|2|19|2|0.8376884063520209|0.5645389156847416|2.3935784295382163|-0.0267386241975773|1|0|False|1|1
24469|1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)naphthalen-1-yl]ethanone|CC(=O)c1ccc(OCC(O)COC(C)C)c2ccccc12|22|302.37|3.2071000000000023|55.760000000000005|4|1|0.3888888888888889|7|2|2|22|2|0.7979767483973224|0.7228061078568815|2.566215331006495|-0.3271237207540213|1|0|False|1|1
24474|1-methyl-3-(2-pyridin-1-ium-4-ylethyl)indole;chloride|Cn1cc(CCc2cc[nH+]cc2)c2ccccc21|18|237.326|2.7776000000000014|19.07|1|0|0.1875|3|3|3|18|0|0.6669973400433132|0.2585012058780551|3.1858911879657903|-0.2834820523813055|1|0|False|1|1
24475|1-methyl-3-(2-pyridin-4-ylethyl)indole|Cn1cc(CCc2ccncc2)c2ccccc21|18|236.318|3.358500000000002|17.82|2|0|0.1875|3|3|3|18|0|0.6815295510897672|0.3063641634801151|1.952533277951277|-0.6267350471026831|1|0|False|1|1
24476|1-[4-(2-hydroxyethoxy)naphthalen-1-yl]ethanone|CC(=O)c1ccc(OCCO)c2ccccc12|17|230.263|2.413500000000001|46.53|3|1|0.2142857142857142|4|2|2|17|0|0.8203251453166465|0.5308127837950873|1.8112213895328624|-0.0661777618448235|1|0|False|1|1
24483|1-methoxy-4-[4-(4-methoxyphenyl)hex-3-en-3-yl]benzene|CCC(=C(CC)c1ccc(OC)cc1)c1ccc(OC)cc1|22|296.41|5.434600000000005|18.46|2|0|0.3|6|2|2|22|0|0.6612432220799277|0.3272725984096855|1.921955405915952|-0.0840668390830409|0|0|False|1|1
24484|2-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine|NC(N)=Nc1ccc(Cc2ccc(N=C(N)N)cc2)cc1|21|282.351|1.0872000000000006|128.8|2|4|0.0666666666666666|4|2|2|21|0|0.493736546573661|0.3157039929122256|2.287582111730776|-0.2247450575276476|0|0|False|1|1
24582|2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol|CCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCCCCC)c2O)c1O|35|480.7770000000005|9.891639999999994|40.46|2|2|0.6363636363636364|18|2|2|35|0|0.2083492210139762|0.3683799449307857|2.3580650533276266|0.3838800501914485|0|0|False|1|1
24650|2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide|CC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)N5)cc4)c(N)c3)cc2)N1|37|495.58700000000016|3.25|133.0|7|5|0.2142857142857142|6|5|3|37|4|0.3349547684841066|0.3892913794460895|3.5349564177729027|-0.5824506203214188|0|0|False|1|1
24651|2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine|CCCCSc1ccc(C(OCCN(C)C)c2ccccc2)cc1C|25|357.563|5.554820000000006|12.47|3|0|0.4545454545454545|10|2|2|25|2|0.4081801666434085|0.2998923422554453|2.733192443607376|-0.9939348013684765|0|0|False|1|1
24652|2-[(4-butylsulfanylphenyl)-(4-methylphenyl)methyl]sulfanyl-N,N-dimethylethanamine|CCCCSc1ccc(C(SCCN(C)C)c2ccc(C)cc2)cc1|25|373.631|6.271420000000006|3.24|3|0|0.4545454545454545|10|2|2|25|2|0.3567034158870907|0.4458376337710435|2.7820518152216778|-0.9934896895821566|0|0|False|1|1
24671|disodium;2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonate|O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1|29|431.4030000000002|1.2058|161.43|9|0|0.0555555555555555|3|4|3|29|0|0.4379888235350173|0.3800055783444896|3.2962123411901647|-0.4639343815825343|1|0|True|1|1
24672|2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonic acid|O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2n1|29|433.41900000000015|1.891|155.76999999999998|7|2|0.0555555555555555|3|4|3|29|0|0.4649249611753352|0.6142704604374188|2.755448173712073|-0.3971223426166379|1|0|True|1|1
24674|4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine|Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N|29|388.47900000000016|5.771460000000003|153.51999999999998|8|4|0.1428571428571428|4|3|3|29|0|0.3305350464630139|0.3978316823371451|3.120080353959578|-0.4961342595089862|0|0|True|1|1
24675|azanium;2-methyl-1,3,5-trinitrobenzene;nitrate|Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|16|227.132|1.71962|129.42000000000002|6|0|0.1428571428571428|3|1|1|16|0|0.5701986965935285|0.3277834428694146|2.266495192046268|-1.0371784312877377|1|0|False|1|1
24683|2-(2,4-dichlorophenoxy)acetic acid;2-(2,4,5-trichlorophenoxy)acetic acid|O=C(O)COc1cc(Cl)c(Cl)cc1Cl|14|255.484|3.1102000000000007|46.53|2|1|0.125|3|1|1|14|0|0.8442550207983773|0.3003569667628127|1.831146282157836|-1.0773433130017642|1|0|False|1|1
24690|5-chloroquinolin-8-ol;7-chloroquinolin-8-ol;5,7-dichloroquinolin-8-ol|Oc1c(Cl)cc(Cl)c2cccnc12|13|214.051|3.2472000000000003|33.120000000000005|2|1|0.0|0|2|2|13|0|0.7295228001546941|0.3081594540362914|2.070312826931904|-0.8637858799497231|1|0|False|1|1
24694|1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene|CCC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]|21|324.20700000000005|5.1806000000000045|43.14|2|0|0.25|5|2|2|21|2|0.5615900268915555|0.407664149026042|2.700926266948345|-0.4880073879289047|0|0|False|1|1
24703|acridine-3,6-diamine;9-methylacridin-10-ium-3,6-diamine;chloride|Cc1c2ccc(N)cc2[nH+]c2cc(N)ccc12|17|224.287|2.2799200000000006|66.17999999999999|2|2|0.0714285714285714|0|3|3|17|0|0.4541766754764637|0.4036798070334234|3.524377158763633|-0.0594818451359647|1|0|False|1|1
24704|9-methylacridine-3,6-diamine|Cc1c2ccc(N)cc2nc2cc(N)ccc12|17|223.279|2.8608200000000004|64.92999999999999|3|2|0.0714285714285714|0|3|3|17|0|0.4546761400060206|0.4961781395850959|2.1312636972251724|-0.3269523074334353|1|0|False|1|1
24707|(13S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol|C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C|22|296.4100000000001|3.612600000000002|40.46|2|2|0.6|0|4|1|22|10|0.7180018360911579|0.2546580771601586|3.9347104482886746|1.5931756948324591|1|0|False|1|1
24711|calcium;3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate|COc1cc(CCCS(=O)(=O)[O-])ccc1OC(Cc1cccc(OC)c1O)CS(=O)(=O)[O-]|32|488.5360000000003|1.4225|162.32000000000002|10|1|0.4|12|2|2|32|2|0.4322992044061949|0.3031763196261565|3.58108868599434|-0.026275828128653|1|0|False|1|1
24712|3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid|COc1cc(CCCS(=O)(=O)O)ccc1OC(Cc1cccc(OC)c1O)CS(=O)(=O)O|32|490.5520000000003|2.1077|156.66|8|3|0.4|12|2|2|32|2|0.3764406452338453|0.3621237682327226|3.112730595808664|0.0949884116131593|1|0|False|1|1
24719|4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]aniline;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|21|290.32300000000004|1.2575999999999998|105.51|7|2|0.2857142857142857|5|2|2|21|0|0.8533555071280713|0.603270880701453|2.211310994437476|0.0724671855867476|1|0|False|1|1
24720|4-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]aniline|Cc1cc(CS(=O)(=O)c2ccc(N)cc2)no1|17|252.295|1.53912|86.19|5|1|0.1818181818181818|3|2|2|17|0|0.8371827508175209|0.6610416849833342|2.2032980057358085|-2.159022484008677|1|0|False|1|1
24727|2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)(C)C)nc(SC)n1|16|241.364|2.2357|62.73|6|2|0.7|4|1|1|16|0|0.788246002039414|0.4620238634645263|2.695621820607723|-1.523930037371481|1|0|False|1|1
24728|N'-(4-nitrosophenyl)benzohydrazide;thioarsorosomethane|O=Nc1ccc(NNC(=O)c2ccccc2)cc1|18|241.25000000000003|2.841400000000001|70.56|4|2|0.0|4|2|2|18|0|0.6383087435799628|0.6869417815122306|1.9844485620865893|-1.4636413103342167|1|0|False|1|1
24731|3-amino-2,4,5-trichlorobenzoic acid|Nc1c(Cl)c(Cl)cc(C(=O)O)c1Cl|13|240.473|2.9272|63.32000000000001|2|2|0.0|1|1|1|13|0|0.585845836679472|0.2757128331481311|2.4298411486102243|-0.471727249439423|1|0|False|1|1
24735|3,6-dichloro-2-methoxybenzoic acid;2-(2,4-dichlorophenoxy)acetic acid|COc1c(Cl)ccc(Cl)c1C(=O)O|13|221.039|2.7002000000000006|46.53|2|1|0.125|2|1|1|13|0|0.8343805307908135|0.2673469034510737|1.9574085282893687|-0.5006333870859307|1|0|False|1|1
24738|6-chloro-4-N-cyclopropyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CC(C)Nc1nc(Cl)nc(NC2CC2)n1|15|227.699|1.9196|62.73|5|2|0.6666666666666666|4|2|1|15|0|0.8230636183146767|0.4845550885181319|2.4249278655206155|-1.1388729126785195|1|0|False|1|1
24739|2-(2,4-dichlorophenoxy)acetic acid;4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)C)nc(SC)n1|15|227.337|1.8456|62.73|6|2|0.6666666666666666|5|1|1|15|0|0.7484627048697229|0.4637657933267023|2.594286589723241|-1.4717314426625403|1|0|False|1|1
24740|6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CSc1nc(NC(C)C)nc(NC(C)C)n1|16|241.364|2.2341|62.73|6|2|0.7|5|1|1|16|0|0.7708358657547913|0.473481603120714|2.631520568371588|-1.1472589574436938|1|0|False|1|1
24745|2,4-dichloro-1-(4-nitrophenoxy)benzene;3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea|O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1|18|284.098|4.693900000000002|52.370000000000005|3|0|0.0|3|2|2|18|0|0.6062690853537354|0.4655738353647348|1.6777034259919148|-1.426116473642539|1|0|False|1|1
24770|3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;phosphoric acid|O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O|20|274.272|2.324500000000001|97.99|5|4|0.1333333333333333|4|2|2|20|0|0.6413414351612072|0.5065111069006539|2.1773879632236053|0.8550607138887651|1|0|False|1|1
24773|2-[2-(4-nonylphenoxy)ethoxy]ethanol|CCCCCCCCCc1ccc(OCCOCCO)cc1|22|308.462|4.367400000000004|38.69|3|1|0.6842105263157895|14|1|1|22|0|0.5187452872368632|0.3008398332279442|1.851293789879065|-0.1391799636645136|1|0|False|1|1
24775|2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanol|CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1|21|294.43499999999995|3.788100000000002|38.69|3|1|0.6666666666666666|8|1|1|21|0|0.7414142023609067|0.3867066359948628|2.1745334989746787|-0.7793105883565187|1|0|False|1|1
24783|2-fluoro-N-methyl-N-(2,4,5-trichlorophenyl)acetamide|CN(C(=O)CF)c1cc(Cl)c(Cl)cc1Cl|15|270.51800000000003|3.5791000000000013|20.31|1|0|0.2222222222222222|2|1|1|15|0|0.7522960293797548|0.1625463702224111|2.603281047798|-1.322425701204453|1|0|False|1|1
24785|N-ethyl-2-fluoro-N-naphthalen-1-ylacetamide|CCN(C(=O)CF)c1cccc2ccccc12|17|231.27000000000004|3.162200000000002|20.31|1|0|0.2142857142857142|3|2|2|17|0|0.7941613952488558|0.237523752750313|2.1139185049174785|-1.421197240889594|1|0|False|1|1
24786|2-fluoro-N-(naphthalen-1-ylmethyl)-N-phenylacetamide|O=C(CF)N(Cc1cccc2ccccc12)c1ccccc1|22|293.341|4.342500000000004|20.31|1|0|0.1052631578947368|4|3|3|22|0|0.7003352635472508|0.2955667682119283|1.9952764821867568|-1.2046472868553044|1|0|False|1|1
24788|2-fluoro-N-(4-fluorophenyl)-N-(2-hydroxyethyl)acetamide|O=C(CF)N(CCO)c1ccc(F)cc1|15|215.199|1.1204999999999998|40.540000000000006|2|1|0.3|4|1|1|15|0|0.8171842931574496|0.284939337588843|2.271944751074086|-1.6345459770266002|1|0|False|1|1
24789|N-(4-chlorophenyl)-2-fluoro-N-(2-hydroxyethyl)acetamide|O=C(CF)N(CCO)c1ccc(Cl)cc1|15|231.654|1.6348|40.540000000000006|2|1|0.3|4|1|1|15|0|0.8558997801042317|0.2926998185468983|2.2632250512617027|-1.6010686491100004|1|0|False|1|1
24790|2-fluoro-N-methyl-N-(4-nitrophenyl)acetamide|CN(C(=O)CF)c1ccc([N+](=O)[O-])cc1|15|212.18|1.5271|63.45|3|0|0.2222222222222222|3|1|1|15|0|0.5633272796990513|0.3095686808073413|2.282423503419301|-1.9168383507839868|1|0|False|1|1
24791|N-ethyl-2-fluoro-N-(2,4,5-trichlorophenyl)acetamide|CCN(C(=O)CF)c1cc(Cl)c(Cl)cc1Cl|16|284.545|3.9692000000000016|20.31|1|0|0.3|3|1|1|16|0|0.7691687291288624|0.1784910048637393|2.557959464359321|-1.4760052007297375|1|0|False|1|1
24792|2-fluoro-N-(2-hydroxyethyl)-N-naphthalen-1-ylacetamide|O=C(CF)N(CCO)c1cccc2ccccc12|18|247.26900000000003|2.1346|40.540000000000006|2|1|0.2142857142857142|4|2|2|18|0|0.8987689071250495|0.4239803435655432|2.238771082100511|-1.0987196013583498|1|0|False|1|1
24793|2-fluoro-N-(1-hydroxypropan-2-yl)-N-naphthalen-1-ylacetamide|CC(CO)N(C(=O)CF)c1cccc2ccccc12|19|261.29600000000005|2.5231000000000003|40.54|2|1|0.2666666666666666|4|2|2|19|2|0.9183606774907818|0.4326047615742718|2.9299862669837893|-0.6728384912822947|1|0|False|1|1
24794|2-fluoro-N-methyl-N-naphthalen-2-ylacetamide|CN(C(=O)CF)c1ccc2ccccc2c1|16|217.243|2.772100000000001|20.31|1|0|0.1538461538461538|2|2|2|16|0|0.757032312517614|0.2160741609920859|2.101843859963717|-1.268609039856206|1|0|False|1|1
24795|2-fluoro-N-(1-hydroxypropan-2-yl)-N-naphthalen-2-ylacetamide|CC(CO)N(C(=O)CF)c1ccc2ccccc2c1|19|261.296|2.5231000000000003|40.54|2|1|0.2666666666666666|4|2|2|19|2|0.9183606774907817|0.4326047615742718|2.872187718362598|-0.6615026792310421|1|0|False|1|1
24797|1-methoxy-4-[1,2,2-tris(4-methoxyphenyl)ethenyl]benzene|COc1ccc(C(=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1|34|452.5500000000002|6.728400000000007|36.92|4|0|0.1333333333333333|8|4|4|34|0|0.2778852227890599|0.5755029525184678|1.5364129501515311|-0.0926657181974087|0|1|False|1|1
24804|1-phenyl-N-(1-phenylethyl)ethanamine|CC(NC(C)c1ccccc1)c1ccccc1|17|225.335|4.0984000000000025|12.03|1|1|0.25|4|2|2|17|4|0.8257363858625552|0.2658938124112734|2.198739025581125|-0.5273313950659059|1|0|False|1|1
24859|5,6-dichloro-2-nitro-1H-benzimidazole|O=[N+]([O-])c1nc2cc(Cl)c(Cl)cc2[nH]1|14|232.026|2.7779|71.82|3|1|0.0|1|2|2|14|0|0.6063357031246935|0.4727303437467246|2.727273298242745|-1.3357653339080144|1|0|False|1|1
24880|6-phenyl-5-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-7,8-dihydronaphthalen-2-ol;chloride|Oc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCC[NH+]2CCCCC2)cc1|32|426.5800000000004|4.745100000000004|33.9|2|2|0.3103448275862069|6|5|3|32|0|0.5967340327038364|0.5577727456863938|3.2294257100072725|0.3138483951911813|1|0|False|1|1
24881|6-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-7,8-dihydronaphthalen-2-ol|Oc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCCC2)cc1|32|425.5720000000004|6.162200000000007|32.7|3|1|0.3103448275862069|6|5|3|32|0|0.5131491754090791|0.6660418430210995|2.281072025796746|-0.0852746615576312|0|0|False|1|1
24882|6-methoxy-1-phenyl-2-pyridin-3-yl-3,4-dihydro-2H-naphthalen-1-ol|COc1ccc2c(c1)CCC(c1cccnc1)C2(O)c1ccccc1|25|331.415|4.0561000000000025|42.35|3|1|0.2272727272727272|3|4|3|25|4|0.7869540405575963|0.6080380805724495|3.046523236915986|0.4978435246491879|1|0|False|1|1
24886|4-[3-[4-[diethyl(methyl)azaniumyl]butoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxybutyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCCCOC(=O)C1C(c2ccccc2)C(C(=O)OCCCC[N+](C)(CC)CC)C1c1ccccc1|42|580.8540000000004|6.419600000000007|52.60000000000001|4|0|0.6111111111111112|18|3|2|42|0|0.1160284129555204|0.4832925549891601|3.1612370033317667|0.1371222467841047|0|0|False|1|1
24887|4-[3-[4-[diethyl(methyl)azaniumyl]butoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxybutyl-diethyl-methylazanium|CC[N+](C)(CC)CCCCOC(=O)C1C(c2ccccc2)C(C(=O)OCCCC[N+](C)(CC)CC)C1c1ccccc1|42|580.8540000000004|6.419600000000007|52.60000000000001|4|0|0.6111111111111112|18|3|2|42|0|0.1160284129555204|0.4832925549891601|3.1612370033317667|0.1371222467841047|0|0|False|1|1
24888|2-[3-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxyethyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC[N+](C)(CC)CC)C1c1ccccc1|38|524.7460000000004|4.859200000000004|52.60000000000001|4|0|0.5625|14|3|2|38|0|0.2616878360805107|0.5001665470296427|3.125883756641489|0.1340082597247921|0|0|False|1|1
24889|2-[3-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC[N+](C)(CC)CC)C1c1ccccc1|38|524.7460000000004|4.859200000000004|52.60000000000001|4|0|0.5625|14|3|2|38|0|0.2616878360805107|0.5001665470296427|3.125883756641489|0.1340082597247921|0|0|False|1|1
24890|3-[2,4-diphenyl-3-[3-(trimethylazaniumyl)propoxycarbonyl]cyclobutanecarbonyl]oxypropyl-trimethylazanium;diiodide|C[N+](C)(C)CCCOC(=O)C1C(c2ccccc2)C(C(=O)OCCC[N+](C)(C)C)C1c1ccccc1|36|496.6920000000004|4.079000000000002|52.60000000000001|4|0|0.5333333333333333|12|3|2|36|0|0.2524764498490581|0.502229343745863|2.913948053727953|0.2258875462744305|1|0|False|1|1
24891|3-[2,4-diphenyl-3-[3-(trimethylazaniumyl)propoxycarbonyl]cyclobutanecarbonyl]oxypropyl-trimethylazanium|C[N+](C)(C)CCCOC(=O)C1C(c2ccccc2)C(C(=O)OCCC[N+](C)(C)C)C1c1ccccc1|36|496.6920000000004|4.079000000000002|52.60000000000001|4|0|0.5333333333333333|12|3|2|36|0|0.2524764498490581|0.502229343745863|2.913948053727953|0.2258875462744305|1|0|False|1|1
24892|5-[3-[5-[diethyl(methyl)azaniumyl]pentoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxypentyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCCCCOC(=O)C1C(c2ccccc2)C(C(=O)OCCCCC[N+](C)(CC)CC)C1c1ccccc1|44|608.9080000000004|7.199800000000009|52.60000000000001|4|0|0.631578947368421|20|3|2|44|0|0.0906526329121519|0.4673962859340688|3.1750513563706786|0.155126114783009|0|0|False|1|1
24893|5-[3-[5-[diethyl(methyl)azaniumyl]pentoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxypentyl-diethyl-methylazanium|CC[N+](C)(CC)CCCCCOC(=O)C1C(c2ccccc2)C(C(=O)OCCCCC[N+](C)(CC)CC)C1c1ccccc1|44|608.9080000000004|7.199800000000009|52.60000000000001|4|0|0.631578947368421|20|3|2|44|0|0.0906526329121519|0.4673962859340688|3.1750513563706786|0.155126114783009|0|0|False|1|1
24894|7-[3-[7-[diethyl(methyl)azaniumyl]heptoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxyheptyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)OCCCCCCC[N+](C)(CC)CC)C1c1ccccc1|48|665.0160000000002|8.760200000000006|52.60000000000001|4|0|0.6666666666666666|24|3|2|48|0|0.0639906766450968|0.4239462598218854|3.183022778045707|0.1421989385510916|0|0|False|1|1
24895|7-[3-[7-[diethyl(methyl)azaniumyl]heptoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxyheptyl-diethyl-methylazanium|CC[N+](C)(CC)CCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)OCCCCCCC[N+](C)(CC)CC)C1c1ccccc1|48|665.0160000000002|8.760200000000006|52.60000000000001|4|0|0.6666666666666666|24|3|2|48|0|0.0639906766450968|0.4239462598218854|3.183022778045707|0.1421989385510916|0|0|False|1|1
24896|2-chloroethyl-[2-[(6-chloro-2-methoxyacridin-9-yl)azaniumyl]ethyl]azanium;dichloride|COc1ccc2nc3cc(Cl)ccc3c([NH2+]CC[NH2+]CCCl)c2c1|24|366.2920000000002|2.0470999999999995|55.34|2|2|0.2777777777777778|7|3|3|24|0|0.3820860747565813|0.5932651537517012|3.822351867535168|-0.5702210411140666|1|0|True|1|1
24897|N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)ethane-1,2-diamine|COc1ccc2nc3cc(Cl)ccc3c(NCCNCCCl)c2c1|24|364.2760000000001|4.290300000000003|46.18|4|2|0.2777777777777778|7|3|3|24|0|0.3730300530131928|0.8199760744832245|2.3117003625184456|-0.7636316152203246|1|0|True|1|1
24899|N',N'-bis(2-chloroethyl)-N-(6-chloro-2-methoxyacridin-9-yl)ethane-1,2-diamine|COc1ccc2nc3cc(Cl)ccc3c(NCCN(CCCl)CCCl)c2c1|27|426.77500000000026|5.241500000000004|37.39|4|1|0.35|9|3|3|27|0|0.37482936540595|0.6883743385565584|2.5105970907091493|-0.9514133346558002|0|0|True|1|1
24900|trimethyl-[2-[4-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium;dibromide|CC(C[N+](C)(C)C)c1ccc(C(C)C[N+](C)(C)C)cc1|20|278.484|3.306000000000002|0.0|0|0|0.6666666666666666|6|1|1|20|4|0.7004589011905944|0.2300699161293185|3.610930548482771|0.12067855784638|1|0|False|1|1
24901|trimethyl-[2-[4-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium|CC(C[N+](C)(C)C)c1ccc(C(C)C[N+](C)(C)C)cc1|20|278.484|3.306000000000002|0.0|0|0|0.6666666666666666|6|1|1|20|4|0.7004589011905944|0.2300699161293185|3.610930548482771|0.12067855784638|1|0|False|1|1
24902|benzyl-[2-[4-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium;dichloride|CC(C[N+](C)(C)Cc1ccccc1)c1ccc(C(C)C[N+](C)(C)Cc2ccccc2)cc1|32|430.6800000000002|6.446800000000008|0.0|0|0|0.4|10|3|3|32|4|0.3243960356561314|0.3116108933102667|3.3770593040843773|-0.0394803683788875|0|0|False|1|1
24903|benzyl-[2-[4-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium|CC(C[N+](C)(C)Cc1ccccc1)c1ccc(C(C)C[N+](C)(C)Cc2ccccc2)cc1|32|430.6800000000002|6.446800000000008|0.0|0|0|0.4|10|3|3|32|4|0.3243960356561314|0.3116108933102667|3.3770593040843773|-0.0394803683788875|0|0|False|1|1
24904|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
24906|1,5-bis(methylsulfanyl)naphthalene|CSc1cccc2c(SC)cccc12|14|220.362|4.2836000000000025|0.0|2|0|0.1666666666666666|2|2|2|14|0|0.692662953572671|0.3464935968801303|2.2255928933844444|-0.5129721582094071|1|0|False|1|1
24907|diethyl-[2-[(2-phenyl-3H-benzimidazol-1-ium-1-yl)oxy]ethyl]azanium;dichloride|CC[NH+](CC)CCO[n+]1c(-c2ccccc2)[nH]c2ccccc21|23|311.42900000000003|1.4757000000000018|33.34|1|2|0.3157894736842105|7|3|3|23|0|0.6367338813319278|0.409618043300415|3.6725937339382417|0.0076100384658217|1|0|False|1|1
24908|N,N-diethyl-2-[(2-phenyl-3H-benzimidazol-1-ium-1-yl)oxy]ethanamine|CCN(CC)CCO[n+]1c(-c2ccccc2)[nH]c2ccccc21|23|310.42100000000005|2.8928000000000003|32.14|2|1|0.3157894736842105|7|3|3|23|0|0.6805999624179474|0.4893970052678427|2.75825159846178|-0.4768992330580912|1|0|False|1|1
24909|3-(2,5-dihydropyrrol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one|COc1cc(C(=O)C=CN2CC=CC2)cc(OC)c1OC|21|289.331|2.2806|48.0|5|0|0.3125|6|2|1|21|0|0.4566407986106753|0.4205257728372621|2.7757742592848427|0.0648697620762428|1|0|False|1|1
24961|2-methoxy-N-methyl-4-phenyldiazenylaniline|CNc1ccc(N=Nc2ccccc2)cc1OC|18|241.29400000000004|4.152300000000002|45.98|4|1|0.1428571428571428|4|2|2|18|0|0.8170406283845529|0.6286031603216772|2.186626372737477|-0.8381254773908|1|0|True|1|1
24974|16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ol|COc1ccc2c(c1OC)C(O)N1CCc3cc4c(cc3C1=C2)OCO4|26|353.37400000000014|2.793200000000001|60.39|6|1|0.3|2|5|2|26|2|0.8959151918408493|0.6358217264177951|3.377045175767634|1.2692175415315534|1|0|False|1|1
24997|N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethanamine|CN(C)CCOC1c2ccccc2CCc2ccccc21|21|281.399|3.4528000000000025|12.47|2|0|0.3684210526315789|4|3|2|21|0|0.8508121803736272|0.2855834037740825|2.200057491806696|-0.1188004343753762|1|0|False|1|1
25014|2-chloro-5-ethyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one|CCN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21|23|326.82700000000006|3.6540000000000026|23.550000000000004|2|0|0.3157894736842105|1|4|2|23|2|0.7982624733010645|0.281288458915377|2.7880959907463403|-0.9847115839941216|1|0|False|1|1
25017|3-(diaminomethylidene)-1,1-diphenylguanidine|N=C(N=C(N)N)N(c1ccccc1)c1ccccc1|19|253.30900000000003|2.03287|91.49|1|3|0.0|2|2|2|19|0|0.5645618639048091|0.318405197138263|2.3300540717296467|-0.5049104767314001|1|0|False|1|1
25019|1-benzyl-3-(diaminomethylidene)-1-phenylguanidine|N=C(N=C(N)N)N(Cc1ccccc1)c1ccccc1|20|267.33600000000007|1.901370000000001|91.49|1|3|0.0666666666666666|3|2|2|20|0|0.5855794779436191|0.3484455936784752|2.229717414824636|-0.91414461194703|1|0|False|1|1
25021|1-amino-2-methoxyanthracene-9,10-dione|COc1ccc2c(c1N)C(=O)c1ccccc1C2=O|19|253.257|2.0527999999999995|69.39|4|1|0.0666666666666666|1|3|2|19|0|0.6737529405075878|0.5558904050712018|1.9600425574577545|0.4802328355387262|1|0|True|1|1
25022|2-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|c1ccc(C[NH+]2CCc3ccccc3C2)cc1|17|224.32700000000003|1.8278|4.44|0|1|0.25|2|3|2|17|2|0.7935389280916134|0.3056780730882416|3.5862483857915883|-0.1314978405153588|1|0|False|1|1
25023|2-benzyl-3,4-dihydro-1H-isoquinoline|c1ccc(CN2CCc3ccccc3C2)cc1|17|223.319|3.244900000000002|3.24|1|0|0.25|2|3|2|17|0|0.7551388477980526|0.2889523320893225|1.513497351071326|-1.0729474125964766|1|0|False|1|1
25033|N-[2-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]acetamide|CC(=O)Nc1nc(-c2ccc([N+](=O)[O-])o2)nn1C|18|251.202|0.9416999999999998|116.09|7|1|0.2222222222222222|3|2|2|18|0|0.640520811587415|0.5123513646480626|2.759919036666954|-1.7327689252780607|1|0|False|1|1
25034|N-[4-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]acetamide|CC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])o2)n1C|18|251.202|0.9416999999999998|116.09|7|1|0.2222222222222222|3|2|2|18|0|0.640520811587415|0.5123513646480626|2.774971783919701|-1.6808990944215607|1|0|False|1|1
25036|4-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid|Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)c(N)c1|20|292.32000000000005|2.513100000000001|131.13|6|3|0.0|3|2|2|20|0|0.4540837781943814|0.5470098141158679|2.4928536974893394|-0.8633887765868853|1|0|True|1|1
25044|2,4-dichloro-6-(4-chlorophenyl)-1,3,5-triazine|Clc1ccc(-c2nc(Cl)nc(Cl)n2)cc1|15|260.511|3.498800000000001|38.67|3|0|0.0|1|2|2|15|0|0.7875281606078242|0.3611148529488927|2.002877074847872|-1.1247409588287398|1|0|False|1|1
25056|1-(2-pyridin-4-ylethyl)-2,3-dihydroindole|c1ccc2c(c1)CCN2CCc1ccncc1|17|224.307|2.6868000000000007|16.130000000000003|2|0|0.2666666666666666|3|3|2|17|0|0.7965375501270374|0.2680811078671459|1.8754303827455328|-1.1693978847871354|1|0|False|1|1
25058|1-(1,3-benzothiazol-2-ylsulfanyl)-N,N-dimethylmethanamine|CN(C)CSc1nc2ccccc2s1|14|224.354|2.907500000000001|16.130000000000003|4|0|0.3|3|2|2|14|0|0.5888869617832201|0.3823288001327995|2.474439431845985|-2.069354048543279|1|0|False|1|1
25060|1-ethyl-4-[1-(4-ethylphenyl)ethyl]benzene|CCc1ccc(C(C)c2ccc(CC)cc2)cc1|18|238.374|4.963200000000004|0.0|0|0|0.3333333333333333|4|2|2|18|0|0.705664404751209|0.3021464815323439|1.699756602462502|-0.1637972403926333|1|0|False|1|1
25062|5-amino-N-methyl-3-(5-nitrofuran-2-yl)-1,2,4-triazole-1-carboxamide|CNC(=O)n1nc(-c2ccc([N+](=O)[O-])o2)nc1N|18|252.19|0.2159999999999999|142.11|8|2|0.125|2|2|2|18|0|0.5741743452463375|0.3870689780048915|2.9721297117062004|-1.6796086991700554|1|0|False|1|1
25079|trimethyl-[4-[4-[4-(trimethylazaniumyl)butoxy]phenoxy]butyl]azanium;diiodide|C[N+](C)(C)CCCCOc1ccc(OCCCC[N+](C)(C)C)cc1|24|338.536|3.4170000000000025|18.46|2|0|0.7|12|1|1|24|0|0.4294023567491472|0.1784142196550403|2.3757647877524413|0.0497876662276416|1|0|False|1|1
25080|trimethyl-[4-[4-[4-(trimethylazaniumyl)butoxy]phenoxy]butyl]azanium|C[N+](C)(C)CCCCOc1ccc(OCCCC[N+](C)(C)C)cc1|24|338.536|3.4170000000000025|18.46|2|0|0.7|12|1|1|24|0|0.4294023567491472|0.1784142196550403|2.3757647877524413|0.0497876662276416|1|0|False|1|1
25090|6-methyl-2-oxochromene-3-carboxylic acid|Cc1ccc2oc(=O)c(C(=O)O)cc2c1|15|204.181|1.79962|67.51|3|1|0.0909090909090909|1|2|2|15|0|0.7189363914520273|0.4517442947175417|1.935743250136|-0.3477557007749666|1|0|False|1|1
25091|5-methyl-2-(trifluoromethyl)-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one|CN1C(=O)CN2CCc3ccccc3C2c2cc(C(F)(F)F)ccc21|25|346.35200000000003|3.6293000000000015|23.550000000000004|2|0|0.3157894736842105|0|4|2|25|2|0.7272774985317033|0.2749826229991877|2.913160460942155|-0.6956902029474719|1|0|False|1|1
25096|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
25101|4-[2-(butylamino)-1-hydroxyethyl]benzene-1,2-diol|CCCCNCC(O)c1ccc(O)c(O)c1|16|225.288|1.5208999999999997|72.72|4|4|0.5|6|1|1|16|2|0.4373363041001989|0.3421535739572782|2.537708888925033|0.3581435643063437|1|0|True|1|1
25102|2-hexanoyl-1,3,6,8-tetrahydroxyanthracene-9,10-dione|CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O|27|370.3570000000001|3.0474000000000023|132.13|7|4|0.25|5|3|2|27|0|0.4006914378812657|0.4418524465455803|2.6791324950308564|1.6075476858011442|1|0|True|1|1
25103|tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;acetate|CC(C)(C)[NH2+]CC(O)c1ccc(O)c(O)c1|16|226.296|0.4930999999999999|77.30000000000001|3|4|0.5|3|1|1|16|2|0.5665720555381695|0.2650438013561271|3.814407590223736|0.6046725834583813|1|0|True|1|1
25104|4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol|CC(C)(C)NCC(O)c1ccc(O)c(O)c1|16|225.288|1.5192999999999997|72.72|4|4|0.5|3|1|1|16|2|0.5884729797364071|0.314043573508396|2.66982187593802|0.4710491977863812|1|0|True|1|1
25105|2-chloro-5-[3-(dimethylamino)propyl]-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one|CN(C)CCCN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21|27|383.92300000000006|3.5858000000000025|26.79|3|0|0.4090909090909091|4|4|2|27|2|0.8068606556866553|0.4567836162413026|2.890807254535602|-1.0728336079587708|1|0|False|1|1
25107|3-ethyl-2-[5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole;iodide|CCN1C(=CC=CC=Cc2sc3c(C)cccc3[n+]2CC)Sc2c(C)cccc21|29|419.6390000000001|6.868540000000007|7.12|3|0|0.24|5|4|3|29|0|0.3290085936624044|0.3655252797086282|3.3587561170726623|-0.3895821166544447|0|0|False|1|1
25108|3-ethyl-2-[5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole|CCN1C(=CC=CC=Cc2sc3c(C)cccc3[n+]2CC)Sc2c(C)cccc21|29|419.6390000000001|6.868540000000007|7.12|3|0|0.24|5|4|3|29|0|0.3290085936624044|0.3655252797086282|3.3587561170726623|-0.3895821166544447|0|0|False|1|1
25109|2-decoxy-N-(2-pyrrolidin-1-ylethyl)benzamide|CCCCCCCCCCOc1ccccc1C(=O)NCCN1CCCC1|27|374.5690000000002|5.031700000000004|41.57|3|1|0.6956521739130435|14|2|1|27|0|0.4643172838789737|0.3264699792708561|1.9228632549246816|-1.1409628623320482|0|0|False|1|1
25110|N-phenyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide|COc1cc(C=CC(=O)Nc2ccccc2)cc(OC)c1OC|23|313.35300000000007|3.364300000000002|56.790000000000006|4|1|0.1666666666666666|6|2|2|23|0|0.8308524884376063|0.736250695154944|1.7965660451631835|-0.3845243599441521|1|0|False|1|1
25114|1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(Cc1ccccc1F)=[NH+]CC2|22|300.35300000000007|1.5114|32.43|2|1|0.2777777777777778|4|3|2|22|0|0.9282046364393908|0.4199035167658486|3.0172420385054384|-0.3963752369988181|1|0|False|1|1
25115|1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1cc2c(cc1OC)C(Cc1ccccc1F)=NCC2|22|299.3450000000001|3.4308000000000023|30.82|3|0|0.2777777777777778|4|3|2|22|0|0.8657210879862636|0.4355739144185259|2.3188618187252192|-0.2585534794119545|1|0|False|1|1
25116|1-chloro-2-(2-phenylethynyl)benzene|Clc1ccccc1C#Cc1ccccc1|15|212.679|3.7398000000000025|0.0|0|0|0.0|0|2|2|15|0|0.5839681693911037|0.2302073892749983|1.795984517405314|-1.1121405450264064|1|0|False|1|1
25118|2-(1-benzothiophen-3-yl)-N,N-dimethylethanamine|CN(C)CCc1csc2ccccc12|14|205.326|3.0054000000000016|3.24|2|0|0.3333333333333333|3|2|2|14|0|0.744267188575747|0.3666838764609644|2.02681750876906|-1.2692811606558645|1|0|False|1|1
25120|6,7-dimethyl-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|Cc1cc2c(cc1C)C(=O)C(CN1CCCCC1)CC2|20|271.40399999999994|3.5344400000000027|20.31|2|0|0.6111111111111112|2|3|1|20|2|0.819816685939736|0.1952634445809084|2.707835060642779|-0.062830406763545|1|0|False|1|1
25126|2-bromo-N-phenylbenzamide|O=C(Nc1ccccc1)c1ccccc1Br|16|276.133|3.701400000000002|29.1|1|1|0.0|2|2|2|16|0|0.8898045768165617|0.2987925373613859|1.3300621877229126|-1.5396560704338125|1|0|False|1|1
25145|(3R,4R,5R)-5-[1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol|CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O|35|478.58500000000015|4.496300000000005|66.38000000000001|6|1|0.3793103448275862|13|4|3|35|10|0.39037907734804|0.6657835928100604|3.5994261002884134|0.5443687820445464|1|1|False|1|1
25146|2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione|CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O|23|393.85400000000016|3.878200000000003|55.84|6|0|0.4285714285714285|8|2|1|23|2|0.3793306926099958|0.4388458486494294|3.471831854882204|-0.3434693794820782|1|0|False|1|1
25147|4-(1,3-dioxoisoindol-2-yl)-N,N-diethylbutanamide|CCN(CC)C(=O)CCCN1C(=O)c2ccccc2C1=O|21|288.34700000000004|1.9312|57.690000000000005|3|0|0.4375|6|2|1|21|0|0.7515550350162391|0.3622829300522162|1.9454314188406567|-1.3037194741107525|1|0|False|1|1
25148|methyl-[2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]azanium;chloride|C=CCc1ccc2c(c1OCC[NH2+]C)OCCO2|18|250.3179999999999|0.7582999999999999|44.3|3|1|0.4285714285714285|6|2|1|18|0|0.598588702164919|0.3801397854759897|3.5200376153410264|0.2372035071648222|1|0|False|1|1
25149|N-methyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine|C=CCc1ccc2c(c1OCCNC)OCCO2|18|249.30999999999992|1.7844999999999998|39.72|4|1|0.4285714285714285|6|2|1|18|0|0.616046601575988|0.4378325136020572|2.641842644926827|0.4108872685222111|1|0|False|1|1
25151|N,N-dimethyl-4-[(2-oxidoisoquinolin-2-ium-5-yl)diazenyl]aniline|CN(C)c1ccc(N=Nc2cccc3c[n+]([O-])ccc23)cc1|22|292.34200000000004|3.954600000000003|54.9|4|0|0.1176470588235294|3|3|3|22|0|0.4166772793872537|0.6062294860657077|2.771707972571372|-1.0851525236787818|1|0|True|1|1
25152|2-(4-bromo-3-hydroxyquinolin-2-yl)indene-1,3-dione|O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O|23|368.186|3.8657000000000017|67.26|4|1|0.0555555555555555|1|4|3|23|0|0.6626067349547498|0.6948878937495123|2.5088995362874424|-0.0810075110603391|1|0|True|1|1
25158|2-(aziridin-1-yl)-N-[[4-[[[2-(aziridin-1-yl)acetyl]amino]methyl]phenyl]methyl]acetamide|O=C(CN1CC1)NCc1ccc(CNC(=O)CN2CC2)cc1|22|302.3780000000001|-0.4497999999999986|64.22|4|2|0.5|8|3|1|22|0|0.6386107044845258|0.4819418341742568|1.694617649990727|-1.260055566432955|1|0|False|1|1
25161|4-chloro-N-[2-(dimethylamino)ethyl]-2-prop-2-enoxybenzamide|C=CCOc1cc(Cl)ccc1C(=O)NCCN(C)C|19|282.771|2.1962|41.57|3|1|0.3571428571428571|7|1|1|19|0|0.7797363840875623|0.3970879487134348|2.074341251216824|-1.652857595023658|1|0|False|1|1
25166|2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine|c1ccc2c(C(CNCCN3CCCCC3)CC3CCCO3)cccc2c1|27|366.5490000000001|4.568000000000004|24.5|3|1|0.5833333333333334|8|4|2|27|4|0.6928530114785878|0.5261349317426341|3.0718135111079814|-0.6037581306203925|1|0|False|1|1
25168|N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine|c1ccc2c(C(CNCCN3CCOCC3)CC3CCCO3)cccc2c1|27|368.5210000000001|3.4143000000000017|33.730000000000004|4|1|0.5652173913043478|8|4|2|27|4|0.7241992014552232|0.6579302721690132|3.127791288885758|-0.7619382038181333|1|0|False|1|1
25170|N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propan-1-amine|c1ccc2c(CC(CNCCN3CCOCC3)CC3CCCO3)cccc2c1|28|382.5480000000001|3.4894000000000025|33.730000000000004|4|1|0.5833333333333334|9|4|2|28|4|0.6733773867640235|0.5918185952617584|3.0948875237250526|-0.4817474413723429|1|0|False|1|1
25172|N',N'-diethyl-N-(2-naphthalen-1-ylpent-4-enyl)ethane-1,2-diamine|C=CCC(CNCCN(CC)CC)c1cccc2ccccc12|23|310.485|4.430900000000004|15.27|2|1|0.4285714285714285|10|2|2|23|2|0.5156736219497557|0.2915736745400848|2.8144708159211653|-0.5306702297109823|1|0|False|1|1
25174|2-naphthalen-1-yl-N-(2-pyrrolidin-2-ylethyl)pent-4-en-1-amine|C=CCC(CNCCC1CCCN1)c1cccc2ccccc12|23|308.469|4.231200000000003|24.06|2|2|0.4285714285714285|8|3|2|23|4|0.5630965918312083|0.4092637675691398|3.2574897908209683|0.2351753685975826|1|0|False|1|1
25176|2-naphthalen-1-yl-N-(2-piperidin-1-ylethyl)pent-4-en-1-amine|C=CCC(CNCCN1CCCCC1)c1cccc2ccccc12|24|322.49600000000004|4.575000000000005|15.27|2|1|0.4545454545454545|8|3|2|24|2|0.5653435637995337|0.3719434213596112|2.727953209687275|-0.5785072653633293|1|0|False|1|1
25178|N',N'-diethyl-N-(2-naphthalen-1-ylhex-4-enyl)ethane-1,2-diamine|CC=CCC(CNCCN(CC)CC)c1cccc2ccccc12|24|324.51200000000006|4.821000000000004|15.27|2|1|0.4545454545454545|10|2|2|24|2|0.4976893810776726|0.2958768426300492|2.9150669785883068|-0.3597916455244|1|0|False|1|1
25182|2-naphthalen-1-yl-N-(2-piperidin-1-ylethyl)hex-4-en-1-amine|CC=CCC(CNCCN1CCCCC1)c1cccc2ccccc12|25|336.523|4.965100000000005|15.27|2|1|0.4782608695652174|8|3|2|25|2|0.5409613400459641|0.3772029048335475|2.828696302937997|-0.410540049716508|1|0|False|1|1
25183|4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile|N#Cc1ccc(N2CC=C(c3ccccc3)CC2)cc1|20|260.34|3.851980000000003|27.03|2|0|0.1666666666666666|2|3|2|20|0|0.819660397401145|0.2906044119490697|2.073315534635245|-1.0782607429237552|1|0|False|1|1
25190|N',N'-diethyl-N-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]ethane-1,2-diamine|CCN(CC)CCNCC(CC1CCCO1)c1cccc2ccccc12|26|354.538|4.423900000000003|24.5|3|1|0.5652173913043478|10|3|2|26|4|0.639150576490851|0.4131758569963331|3.1430060850674035|-0.5580574785322459|1|0|False|1|1
25193|4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;dihydrochloride|Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1|25|353.85300000000024|4.933200000000004|48.39|4|2|0.25|4|4|3|25|0|0.6525519319206712|0.7976606307303931|2.1478215206866533|-1.2315979761963762|1|0|True|1|1
25194|4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol|Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1|25|353.85300000000024|4.933200000000004|48.39|4|2|0.25|4|4|3|25|0|0.6525519319206712|0.7976606307303931|2.1478215206866533|-1.2315979761963762|1|0|True|1|1
25195|1-(3,4-dimethoxyphenyl)-N-(6,7-dimethoxyquinolin-4-yl)methanimine|COc1ccc(C=Nc2ccnc3cc(OC)c(OC)cc23)cc1OC|26|352.39000000000016|4.019800000000004|62.170000000000016|6|0|0.2|6|3|3|26|0|0.6271456282320598|0.6970483755693241|2.237302046636218|-0.4816925731746307|1|0|False|1|1
25196|1-(4-nitrophenyl)-4-phenylbenzene|O=[N+]([O-])c1ccc(-c2ccc(-c3ccccc3)cc2)cc1|21|275.307|4.928800000000003|43.14|2|0|0.0|3|3|3|21|0|0.5021938581202083|0.3943131561258962|1.4483384500298762|-0.7236023192445237|1|0|False|1|1
25197|4-amino-5-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1F|17|245.21|-1.3947000000000005|110.6|7|3|0.5555555555555556|2|2|1|17|6|0.5910181091914157|0.2952824050893773|3.606938275518738|0.7886448709701591|1|0|False|1|1
25198|8-bromo-3,7-dihydropurine-2,6-dione|O=c1[nH]c(=O)c2[nH]c(Br)nc2[nH]1|12|231.009|-0.298|94.4|3|3|0.0|0|2|2|12|0|0.5430280180537489|0.3860480291781311|3.1504352677015435|-0.5355304530128998|1|0|False|1|1
25199|2-(4-chlorophenyl)-1,3-dithiane|Clc1ccc(C2SCCCS2)cc1|13|230.785|4.208700000000002|0.0|2|0|0.4|1|2|1|13|0|0.7091168442345607|0.230844660960752|2.324099264178868|-1.3024025597367077|1|0|False|1|1
25215|7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21|20|288.778|3.6059000000000014|32.67|2|0|0.375|1|3|1|20|0|0.776898468519391|0.2064741014562738|2.7408396820311136|-0.24854537154095|1|0|False|1|1
25217|N,N-bis[(4-chlorophenyl)sulfanylmethyl]-4-methoxyaniline|COc1ccc(N(CSc2ccc(Cl)cc2)CSc2ccc(Cl)cc2)cc1|27|436.4290000000001|7.308000000000005|12.47|4|0|0.1428571428571428|8|3|3|27|0|0.2710380261980653|0.5010383939201046|2.413561464796601|-0.8474632120054036|0|0|True|1|1
25218|N-(4-bromophenyl)-2-fluoro-N-methylacetamide|CN(C(=O)CF)c1ccc(Br)cc1|13|246.079|2.3814|20.31|1|0|0.2222222222222222|2|1|1|13|0|0.7840047935754691|0.1568842253814042|2.249600189569266|-1.646463471046523|1|0|False|1|1
25219|9,10-bis(chloromethyl)anthracene|ClCc1c2ccccc2c(CCl)c2ccccc12|18|275.178|5.470600000000003|0.0|0|0|0.125|2|3|3|18|0|0.4294006335358611|0.3030390286235173|2.108212928093142|-0.1030032132516055|0|0|False|1|1
25220|2-(butylamino)-1-(4-nitrophenyl)ethanol|CCCCNCC(O)c1ccc([N+](=O)[O-])cc1|17|238.287|2.0179|75.39999999999999|4|2|0.5|7|1|1|17|2|0.4326592641161086|0.4965768081143749|2.3774711257550045|-0.8507124668566703|1|0|False|1|1
25222|4-(4-nitrophenyl)morpholine|O=[N+]([O-])c1ccc(N2CCOCC2)cc1|15|208.217|1.4314|55.61|4|0|0.4|2|2|1|15|0|0.5446441087486968|0.322922387143261|1.7501044962636652|-2.010729670396267|1|0|True|1|1
25224|2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid|CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1|24|360.91|5.337300000000004|25.36|4|0|0.3157894736842105|7|3|3|24|0|0.5684587124417606|0.5837435973164734|2.06497795449169|-2.120009723268288|0|0|False|1|1
25225|3-iodo-5-nitroaniline|Nc1cc(I)cc([N+](=O)[O-])c1|11|264.022|1.7816|69.16|3|1|0.0|1|1|1|11|0|0.3635336342965045|0.3413272157360155|2.6039340232998818|-1.4314774965014272|1|0|False|1|1
25226|2-benzhydrylidenepropanedinitrile|N#CC(C#N)=C(c1ccccc1)c1ccccc1|18|230.27|3.535660000000002|47.58|2|0|0.0|2|2|2|18|0|0.7406778221767817|0.3236534795889244|2.0758305147493097|-0.1756864113957277|1|0|True|1|1
25233|1-(2-benzoylphenoxy)propan-2-yl-dipropylazanium;iodide|CCC[NH+](CCC)C(C)COc1ccccc1C(=O)c1ccccc1|25|340.487|3.389800000000002|30.74|2|1|0.4090909090909091|10|2|2|25|2|0.6722240111858442|0.349582728116733|3.447741739382025|-0.4100060695125988|1|0|False|1|1
25234|[2-[2-(dipropylamino)propoxy]phenyl]-phenylmethanone|CCCN(CCC)C(C)COc1ccccc1C(=O)c1ccccc1|25|339.47900000000004|4.806900000000005|29.54|3|0|0.4090909090909091|10|2|2|25|2|0.5819899983753484|0.3566840042768472|2.50172570471247|-0.6631224508499187|1|0|False|1|1
25235|1-(2-benzoylphenoxy)propan-2-yl-dibutylazanium;iodide|CCCC[NH+](CCCC)C(C)COc1ccccc1C(=O)c1ccccc1|27|368.5410000000001|4.170000000000003|30.74|2|1|0.4583333333333333|12|2|2|27|2|0.5701302395839491|0.3469615105206523|3.410282579210927|-0.3584567910204062|1|0|False|1|1
25236|[2-[2-(dibutylamino)propoxy]phenyl]-phenylmethanone|CCCCN(CCCC)C(C)COc1ccccc1C(=O)c1ccccc1|27|367.5330000000001|5.587100000000006|29.54|3|0|0.4583333333333333|12|2|2|27|2|0.4582001270213778|0.3527321896867252|2.53547898280733|-0.5963515003885542|0|0|False|1|1
25241|6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanenitrile|CC(C)C(C#N)(CCCCN(C)C)c1cccc2ccccc12|23|308.46900000000005|4.989080000000005|27.03|2|0|0.4761904761904761|7|2|2|23|2|0.6737947184956259|0.359867215103544|2.8128039015855|-0.2225295106443347|1|0|False|1|1
25253|4-N,6-N-diethyl-2-N-[(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine|CCNc1nc(NCC)nc(NN=Cc2ccc([N+](=O)[O-])o2)n1|23|320.3130000000001|1.6823999999999997|143.39999999999998|10|3|0.3333333333333333|8|2|2|23|0|0.3755991110864989|0.3483089054384793|2.804864270015253|-1.6171686949509918|0|0|False|1|1
25255|tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide|NC(=O)C1c2ccccc2C=Cc2ccccc21|18|235.286|2.787600000000001|43.09|1|1|0.0625|1|3|2|18|0|0.8110719662438038|0.2924444138472307|2.3002047751043424|0.0970210880423499|1|0|False|1|1
25259|dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium;iodide|CCCC[N+](C)(CCCC)CCCOc1ccccc1C(O)c1ccccc1|28|384.584|5.584000000000007|29.46|2|1|0.52|13|2|2|28|2|0.3605374286250389|0.3475827457400579|2.90668292327433|0.0486640261671857|0|0|False|1|1
25260|dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium|CCCC[N+](C)(CCCC)CCCOc1ccccc1C(O)c1ccccc1|28|384.584|5.584000000000007|29.46|2|1|0.52|13|2|2|28|2|0.3605374286250389|0.3475827457400579|2.90668292327433|0.0486640261671857|0|0|False|1|1
25261|3-(2-benzoylphenoxy)propyl-dimethylazanium;bromide|C[NH+](C)CCCOc1ccccc1C(=O)c1ccccc1|21|284.379|1.831|30.74|2|1|0.2777777777777778|7|2|2|21|0|0.6210070423462377|0.4226341498527419|2.634029774278323|-0.4418863563927382|1|0|False|1|1
25262|[2-[3-(dimethylamino)propoxy]phenyl]-phenylmethanone|CN(C)CCCOc1ccccc1C(=O)c1ccccc1|21|283.371|3.2481000000000018|29.54|3|0|0.2777777777777778|7|2|2|21|0|0.5768637480400219|0.4366731765383002|1.693252851201402|-0.8335961908364046|1|0|False|1|1
25264|[2-[3-(diethylamino)propoxy]phenyl]-phenylmethanone|CCN(CC)CCCOc1ccccc1C(=O)c1ccccc1|23|311.425|4.028300000000003|29.54|3|0|0.35|9|2|2|23|0|0.5171241570881693|0.3879368671381407|1.8021411715752311|-0.9962878937614568|1|0|False|1|1
25265|3-(2-benzoylphenoxy)propyl-dipropylazanium;iodide|CCC[NH+](CCC)CCCOc1ccccc1C(=O)c1ccccc1|25|340.487|3.3914000000000017|30.74|2|1|0.4090909090909091|11|2|2|25|0|0.5020094868401966|0.338828254747181|3.005470466945873|-0.4484954729528201|1|0|False|1|1
25266|[2-[3-(dipropylamino)propoxy]phenyl]-phenylmethanone|CCCN(CCC)CCCOc1ccccc1C(=O)c1ccccc1|25|339.47900000000004|4.808500000000005|29.54|3|0|0.4090909090909091|11|2|2|25|0|0.4345659340120024|0.3457081481545838|1.931870466945874|-0.9785652133940996|1|0|False|1|1
25267|3-(2-benzoylphenoxy)propyl-dibutylazanium;bromide|CCCC[NH+](CCCC)CCCOc1ccccc1C(=O)c1ccccc1|27|368.54100000000005|4.171600000000003|30.74|2|1|0.4583333333333333|13|2|2|27|0|0.4248227477157475|0.3467699593298645|2.97121353580252|-0.4012002898951297|1|0|False|1|1
25268|[2-[3-(dibutylamino)propoxy]phenyl]-phenylmethanone|CCCCN(CCCC)CCCOc1ccccc1C(=O)c1ccccc1|27|367.5330000000001|5.588700000000006|29.54|3|0|0.4583333333333333|13|2|2|27|0|0.3413664892694266|0.3525347589785027|1.9725259618380235|-0.8055963964596481|0|0|False|1|1
25269|1-(2-benzylphenoxy)propan-2-yl-dipropylazanium;chloride|CCC[NH+](CCC)C(C)COc1ccccc1Cc1ccccc1|24|326.504|3.749600000000002|13.670000000000002|1|1|0.4545454545454545|10|2|2|24|2|0.7018959135177129|0.2410827933571826|3.4533131324344595|-0.2490916351603945|1|0|False|1|1
25270|1-(2-benzylphenoxy)-N,N-dipropylpropan-2-amine|CCCN(CCC)C(C)COc1ccccc1Cc1ccccc1|24|325.496|5.166700000000005|12.47|2|0|0.4545454545454545|10|2|2|24|2|0.5975540349271768|0.2374590884635964|2.4798763431368016|-0.5127545323867696|0|0|False|1|1
25271|2-(2-benzoylphenoxy)ethyl-(1-phenylpropan-2-yl)azanium;chloride|CC(Cc1ccccc1)[NH2+]CCOc1ccccc1C(=O)c1ccccc1|27|360.477|3.4910000000000023|42.91|2|1|0.2083333333333333|9|3|3|27|2|0.4688243405506399|0.4771862155869963|2.973926014256893|-0.4228457115903926|1|0|False|1|1
25272|phenyl-[2-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]methanone|CC(Cc1ccccc1)NCCOc1ccccc1C(=O)c1ccccc1|27|359.46900000000005|4.517200000000003|38.33|3|1|0.2083333333333333|9|3|3|27|2|0.450951739211592|0.5689969285404073|2.267125430030992|-0.6501989146149518|1|0|False|1|1
25273|benzyl-bis(2-chloroethyl)azanium;chloride|ClCC[NH+](CCCl)Cc1ccccc1|14|233.162|1.5490999999999997|4.44|0|1|0.4545454545454545|6|1|1|14|0|0.7108881355823528|0.2555256855803771|3.816256354922907|-0.1775888775588571|1|0|False|1|1
25283|2-(6-hydroxynaphthalen-2-yl)oxyacetic acid|O=C(O)COc1ccc2cc(O)ccc2c1|16|218.208|2.0088|66.76|3|2|0.0833333333333333|3|2|2|16|0|0.8264652185235725|0.5394756229352519|1.7650869368867923|0.0130887038570937|1|0|False|1|1
25293|4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1|30|443.86800000000017|5.444400000000005|40.540000000000006|3|1|0.4090909090909091|6|3|2|30|0|0.4768429415159299|0.6468979768662596|2.410593773238654|-1.0214220587114435|0|0|False|1|1
25294|2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl-dimethylazanium;chloride|C[NH+](C)CCN(Cc1ccc(Cl)cc1)c1ccccn1|20|290.81800000000004|1.8861000000000008|20.57|2|1|0.3125|6|2|2|20|0|0.8768365993716473|0.3896196851773219|2.980356281221397|-1.2398820982837948|1|0|False|1|1
25295|N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine|CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1|20|289.81|3.303200000000001|19.37|3|0|0.3125|6|2|2|20|0|0.8132733995592482|0.4009827169641833|2.0262396820311146|-1.480253492902895|1|0|False|1|1
25296|4-[(3S,4R)-4-(4-hydroxy-3-methylphenyl)hexan-3-yl]-2-methylphenol|CCC(c1ccc(O)c(C)c1)C(CC)c1ccc(O)c(C)c1|22|298.426|5.402040000000006|40.46|2|2|0.4|5|2|2|22|4|0.7753170452118223|0.4717667858062879|3.1101712483370587|0.2907078287977773|0|0|False|1|1
25299|3,4-dioxo-2,5-diphenylhexanedinitrile|N#CC(C(=O)C(=O)C(C#N)c1ccccc1)c1ccccc1|22|288.306|2.7393600000000013|81.72|4|0|0.1111111111111111|5|2|2|22|4|0.7919886922157282|0.6135043678385702|3.0293850448631137|-0.5132797263585455|1|0|True|1|1
25306|2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid|O=C(O)Cc1ccc(N(CCCl)CCCl)cc1|17|276.16299999999995|2.597700000000001|40.54|2|1|0.4166666666666667|7|1|1|17|0|0.7781025155136967|0.3209983524764359|2.2181605261940742|-0.515258244451053|1|0|True|1|1
25307|disodium;2-[(2-carboxylatophenyl)sulfamoyl]-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate|CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c(C(=O)[O-])c1|37|519.4950000000002|1.0893999999999993|183.82|10|1|0.0833333333333333|8|4|3|37|2|0.4316821067882371|0.4000091909375619|3.739883734732484|-1.2980967951669842|0|0|True|1|1
25308|2-[(2-carboxyphenyl)sulfamoyl]-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoic acid|CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c(C(=O)O)c1|37|521.5110000000002|3.758800000000001|178.15999999999997|8|3|0.0833333333333333|8|4|3|37|2|0.377608048728849|0.4892707604596298|3.220874772820609|-1.198858582902006|0|0|True|1|1
25313|2-acetyloxy-2-phenylpropanoic acid|CC(=O)OC(C)(C(=O)O)c1ccccc1|15|208.213|1.5495|63.60000000000001|3|1|0.2727272727272727|3|1|1|15|2|0.7652454548136687|0.3679779470573366|2.608953882030967|0.17053576670388|1|0|False|1|1
25314|methyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;chloride|C[NH2+]CCOC(c1ccccc1)c1ccccc1C|19|256.369|2.29422|25.84|1|1|0.2941176470588235|6|2|2|19|2|0.7884842875882951|0.3314333911887094|3.2046971892690514|-0.4686952021103841|1|0|False|1|1
25315|N-methyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine|CNCCOC(c1ccccc1)c1ccccc1C|19|255.361|3.320420000000002|21.26|2|1|0.2941176470588235|6|2|2|19|2|0.7994994906582641|0.3836417645310535|2.409021664793526|-0.3377049855574894|1|0|False|1|1
25316|2,5-bis[(cyclohexylamino)methyl]naphthalene-1,6-diol|Oc1ccc2c(O)c(CNC3CCCCC3)ccc2c1CNC1CCCCC1|28|382.5480000000002|5.095600000000005|64.52|4|4|0.5833333333333334|6|4|2|28|0|0.561464412459864|0.5744113369093439|2.443302478996623|0.0474462280516714|0|0|True|1|1
25318|1-(2,2-diphenylacetyl)oxybutan-2-yl-diethylazanium;chloride|CCC(COC(=O)C(c1ccccc1)c1ccccc1)[NH+](CC)CC|25|340.48700000000014|3.0650000000000013|30.74|2|1|0.4090909090909091|9|2|2|25|2|0.7113717528886271|0.3906985549251748|3.474925054658298|-0.2281333486637827|1|0|False|1|1
25327|2-(2,2-diphenylacetyl)oxypentyl-diethylazanium;chloride|CCCC(C[NH+](CC)CC)OC(=O)C(c1ccccc1)c1ccccc1|26|354.51400000000007|3.4551000000000025|30.74|2|1|0.4347826086956521|10|2|2|26|2|0.6626011384942877|0.3543387609890982|3.4618749720254307|0.1219420642138923|1|0|False|1|1
25329|2-(2,2-diphenylacetyl)oxybutyl-diethylazanium;chloride|CCC(C[NH+](CC)CC)OC(=O)C(c1ccccc1)c1ccccc1|25|340.487|3.0650000000000013|30.74|2|1|0.4090909090909091|9|2|2|25|2|0.7113717528886272|0.3906985549251747|3.455304469609544|-0.019537906913272|1|0|False|1|1
25341|[1-(4-ethoxyphenyl)-3-phenylbutyl]-diethylazanium;chloride|CCOc1ccc(C(CC(C)c2ccccc2)[NH+](CC)CC)cc1|24|326.50400000000013|4.244900000000003|13.670000000000002|1|1|0.4545454545454545|9|2|2|24|4|0.7273157267306037|0.2703104853936496|3.611285084280592|-0.3190808422022667|1|0|False|1|1
25342|1-(4-ethoxyphenyl)-N,N-diethyl-3-phenylbutan-1-amine|CCOc1ccc(C(CC(C)c2ccccc2)N(CC)CC)cc1|24|325.4960000000001|5.662000000000005|12.47|2|0|0.4545454545454545|9|2|2|24|4|0.5894181954740925|0.265631305270074|2.754529880660682|-0.7597625757363913|0|0|False|1|1
25344|N',N'-diethyl-N-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]ethane-1,2-diamine|CCN(CC)CCNCC(Cc1cccc2ccccc12)CC1CCCO1|27|368.5650000000002|4.499000000000004|24.5|3|1|0.5833333333333334|11|3|2|27|4|0.5911625244261544|0.4054780081743669|3.104134359317438|-0.2750404184138667|1|0|False|1|1
25346|2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)-N-(2-pyrrolidin-1-ylethyl)propan-1-amine|c1ccc2c(CC(CNCCN3CCCC3)CC3CCCO3)cccc2c1|27|366.5490000000001|4.253000000000004|24.5|3|1|0.5833333333333334|9|4|2|27|4|0.6714966047019997|0.467544028352777|3.0301656478601187|-0.3285235889291704|1|0|False|1|1
25348|2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine|c1ccc2c(CC(CNCCN3CCCCC3)CC3CCCO3)cccc2c1|28|380.5760000000001|4.643100000000004|24.5|3|1|0.6|9|4|2|28|4|0.6413617686290839|0.4731772820488992|3.0409089522964825|-0.3292166565030929|1|0|False|1|1
25349|4-[3-(dimethylamino)propyl]-2-phenyl-1,4-benzothiazin-3-one|CN(C)CCCN1C(=O)C(c2ccccc2)Sc2ccccc21|23|326.4650000000001|3.8183000000000025|23.55|3|0|0.3157894736842105|5|3|2|23|2|0.8344065398483659|0.432210131022869|2.631709976760325|-1.0149295639583653|1|0|False|1|1
25350|1-[(4-methoxyphenoxy)methyl]-3,4-dihydroisoquinoline|COc1ccc(OCC2=NCCc3ccccc32)cc1|20|267.328|3.119400000000001|30.82|3|0|0.2352941176470588|4|3|2|20|0|0.8518245871267053|0.4199859143345567|2.096640436851674|-0.1749408148192949|1|0|False|1|1
25358|N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline|ClCCN(CCCl)c1ccc(C2OCCCO2)cc1|19|304.21700000000004|3.406100000000002|21.700000000000003|3|0|0.5714285714285714|6|2|1|19|0|0.7518666683004633|0.2954757037862567|2.5554397127552857|-0.6245118875866368|1|0|False|1|1
25377|5-methyl-1-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one|CC1CNC(=O)N1c1ncc([N+](=O)[O-])s1|15|228.233|0.9694|88.37|5|1|0.4285714285714285|2|2|1|15|2|0.6029819983806141|0.4164003012094082|3.684587784469993|-1.442489961075187|1|0|False|1|1
25379|dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]azanium;chloride|C[NH+](C)CCCC1c2ccccc2CCc2ccccc21|21|280.435|2.841800000000001|4.44|0|1|0.4|4|3|2|21|0|0.8782208797791003|0.3744718286418692|3.0165969621723967|0.2599827458292428|1|0|False|1|1
25380|N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine|CN(C)CCCC1c2ccccc2CCc2ccccc21|21|279.427|4.258900000000004|3.24|1|0|0.4|4|3|2|21|0|0.8080788342922658|0.3506690646588419|2.1192254615418804|-0.1047680525286142|1|0|False|1|1
25381|3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride|CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21|22|291.438|4.709300000000004|3.24|1|0|0.3333333333333333|3|3|2|22|0|0.7913804844622984|0.3371281257010764|2.371017898129685|0.1780061128129136|1|0|True|1|1
25382|3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine|CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21|22|291.438|4.709300000000004|3.24|1|0|0.3333333333333333|3|3|2|22|0|0.7913804844622984|0.3371281257010764|2.371017898129685|0.1780061128129136|1|0|True|1|1
25383|1-[4-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone|CC(=O)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1|21|297.307|-0.8990000000000009|119.25|7|5|0.5|4|2|1|21|10|0.4569151331315371|0.2054385402843081|3.439501627036241|0.780586977101762|1|0|False|1|1
25384|dimethyl-[3-(1-phenyl-3,4-dihydroisochromen-1-yl)propyl]azanium;chloride|C[NH+](C)CCCC1(c2ccccc2)OCCc2ccccc21|22|296.434|2.4276|13.670000000000002|1|1|0.4|5|3|2|22|2|0.8945032574580557|0.2996023710421776|3.6648699377215|0.4744937645709817|1|0|False|1|1
25385|N,N-dimethyl-3-(1-phenyl-3,4-dihydroisochromen-1-yl)propan-1-amine|CN(C)CCCC1(c2ccccc2)OCCc2ccccc21|22|295.426|3.844700000000003|12.47|2|0|0.4|5|3|2|22|2|0.8306385091851335|0.2975905662235579|2.8141233031061166|0.1861214194275726|1|0|False|1|1
25386|methyl-[3-(1-phenyl-3,4-dihydroisochromen-1-yl)propyl]azanium;chloride|C[NH2+]CCCC1(c2ccccc2)OCCc2ccccc21|21|282.407|2.4763|25.84|1|1|0.3684210526315789|5|3|2|21|2|0.8377241608535062|0.3388379306638156|3.567041232294456|0.3711307422996476|1|0|False|1|1
25387|N-methyl-3-(1-phenyl-3,4-dihydroisochromen-1-yl)propan-1-amine|CNCCCC1(c2ccccc2)OCCc2ccccc21|21|281.399|3.502500000000002|21.26|2|1|0.3684210526315789|5|3|2|21|2|0.8469547675294548|0.3916944153869458|2.8521263439569893|0.5309746363463619|1|0|False|1|1
25388|dimethyl-[3-(1-phenyl-3,4-dihydro-2H-naphthalen-1-yl)propyl]azanium;chloride|C[NH+](C)CCCC1(c2ccccc2)CCCc2ccccc21|22|294.462|3.2337000000000025|4.44|0|1|0.4285714285714285|5|3|2|22|2|0.8633486140271052|0.3907478934775935|3.546327389644577|0.33382260382975|1|0|False|1|1
25389|N,N-dimethyl-3-(1-phenyl-3,4-dihydro-2H-naphthalen-1-yl)propan-1-amine|CN(C)CCCC1(c2ccccc2)CCCc2ccccc21|22|293.454|4.650800000000005|3.24|1|0|0.4285714285714285|5|3|2|22|2|0.775306363263938|0.3649985107852001|2.6955807550291926|0.0454502586863408|1|0|False|1|1
25391|N,N-dimethyl-3-(2-methyl-1-phenyl-3H-isoindol-1-yl)propan-1-amine|CN(C)CCCC1(c2ccccc2)c2ccccc2CN1C|22|294.44200000000006|3.717400000000002|6.48|2|0|0.4|5|3|2|22|2|0.8290841692368408|0.2221157214082392|3.0011517028313897|0.0992409933270726|1|0|False|1|1
25393|N,N-dimethyl-3-(1-methyl-3-phenyl-2H-indol-3-yl)propan-1-amine|CN(C)CCCC1(c2ccccc2)CN(C)c2ccccc21|22|294.442|3.764300000000003|6.48|2|0|0.4|5|3|2|22|2|0.8281418814904965|0.2221521365344668|2.9049187357984234|-0.0962922062972818|1|0|False|1|1
25394|dimethyl-[3-(1-methyl-2-oxo-3-phenylindol-3-yl)propyl]azanium;chloride|CN1C(=O)C(CCC[NH+](C)C)(c2ccccc2)c2ccccc21|23|309.43300000000005|1.873800000000001|24.750000000000004|1|1|0.35|5|3|2|23|2|0.8959898185187887|0.3424789197586563|3.5710710095736644|0.0975524501090043|1|0|False|1|1
25395|3-[3-(dimethylamino)propyl]-1-methyl-3-phenylindol-2-one|CN(C)CCCC1(c2ccccc2)C(=O)N(C)c2ccccc21|23|308.425|3.2909000000000024|23.550000000000004|2|0|0.35|5|3|2|23|2|0.8460091898369241|0.3453621496711102|2.733412784721594|-0.1782819669846913|1|0|False|1|1
25396|3-(10,10-dimethyl-9H-anthracen-9-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1c2ccccc2C(C)(C)c2ccccc21|22|294.46200000000005|3.382500000000002|4.44|0|1|0.4285714285714285|4|3|2|22|0|0.8815149909367174|0.3816055554395642|3.2940739775341514|0.5217110531029591|1|0|False|1|1
25397|3-(10,10-dimethyl-9H-anthracen-9-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1c2ccccc2C(C)(C)c2ccccc21|22|293.454|4.799600000000004|3.24|1|0|0.4285714285714285|4|3|2|22|0|0.7824246888120379|0.3561669821144247|2.411176210784772|0.1735398364886408|1|0|False|1|1
25399|5,7-dimethylbenzo[c]acridine|Cc1cc2c(C)c3ccccc3nc2c2ccccc12|20|257.336|5.158040000000003|12.89|1|0|0.1052631578947368|0|4|4|20|0|0.3130929426158615|0.179170548290154|1.9365924532163703|-0.3049420519995249|0|0|False|1|1
25400|phenyl-[2-(2-piperidin-1-ium-1-ylpropoxy)phenyl]methanone;bromide|CC(COc1ccccc1C(=O)c1ccccc1)[NH+]1CCCCC1|24|324.4440000000002|2.753700000000001|30.74|2|1|0.3809523809523809|6|3|2|24|2|0.8284652756222377|0.4471845975247629|3.472067303480806|-0.4316147997633779|1|0|False|1|1
25401|phenyl-[2-(2-piperidin-1-ylpropoxy)phenyl]methanone|CC(COc1ccccc1C(=O)c1ccccc1)N1CCCCC1|24|323.4360000000002|4.170800000000003|29.54|3|0|0.3809523809523809|6|3|2|24|2|0.7472919508385035|0.4580796338069539|2.357050380403884|-0.9314121433432948|1|0|False|1|1
25407|2-(2,3-dihydro-1H-indol-2-yl)-3-phenylpropan-1-ol|OCC(Cc1ccccc1)C1Cc2ccccc2N1|19|253.345|2.8744000000000014|32.26|2|2|0.2941176470588235|4|3|2|19|4|0.8778508293068373|0.4115172090123213|3.006701450059434|0.7745383609412633|1|0|False|1|1
25409|2-[(3-acetamido-2,4,6-triiodophenyl)methyl]hexanedioic acid|CC(=O)Nc1c(I)cc(I)c(CC(CCCC(=O)O)C(=O)O)c1I|24|671.0070000000003|3.9570000000000016|103.7|3|3|0.4|8|1|1|24|2|0.3638374294414533|0.3924371353985206|3.380590819964322|0.2493108296015083|0|0|False|1|1
25410|2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]hexanedioic acid|CCCC(=O)Nc1c(I)cc(I)c(CC(CCCC(=O)O)C(=O)O)c1I|26|699.0610000000003|4.737200000000003|103.7|3|3|0.4705882352941176|10|1|1|26|2|0.3068246247686756|0.3011365982561126|3.335444266068638|0.1385392831528922|0|0|False|1|1
25415|dimethyl-[2-(2-naphthalen-1-ylacetyl)oxyethyl]azanium;chloride|C[NH+](C)CCOC(=O)Cc1cccc2ccccc12|19|258.341|1.070000000000001|30.74|2|1|0.3125|5|2|2|19|0|0.8133362826089966|0.4022258143023075|2.83172586660144|-0.3443850642830368|1|0|False|1|1
25420|4-azido-5-(2-ethoxyethyl)-6-phenylpyrimidin-2-amine|CCOCCc1c(N=[N+]=[N-])nc(N)nc1-c1ccccc1|21|284.32300000000004|3.246600000000001|109.79|5|1|0.2857142857142857|6|2|2|21|0|0.3796283036676191|0.7306227312384129|2.7860282358167847|-0.5990229964849332|1|0|True|1|1
25431|5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione|Cn1nc(-c2cccc(F)c2)n(C)c1=S|15|223.276|2.2941900000000004|22.75|4|0|0.2|1|2|2|15|0|0.6921868751363387|0.3521604355992259|2.361637434000915|-2.0077789144349265|1|0|False|1|1
25456|3-dodecylbenzenesulfonic acid|CCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1|22|326.502|5.396700000000005|54.370000000000005|2|1|0.6666666666666666|12|1|1|22|0|0.4132818263562126|0.2724733284355053|1.894415416740106|-0.2471039243596272|0|0|False|1|1
25457|2-dodecylbenzenesulfonic acid|CCCCCCCCCCCCc1ccccc1S(=O)(=O)O|22|326.502|5.396700000000005|54.370000000000005|2|1|0.6666666666666666|12|1|1|22|0|0.4132818263562126|0.2724733284355053|1.94927745147956|-0.0926966427873727|0|0|False|1|1
25458|trisodium;2-dodecylbenzenesulfonate;3-dodecylbenzenesulfonate;4-dodecylbenzenesulfonate|CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1|22|325.494|5.0541000000000045|57.2|3|0|0.6666666666666666|12|1|1|22|0|0.3987446964668349|0.2829691438160479|2.19009109912224|-0.1861984194759181|0|0|False|1|1
25468|N,N'-bis(1-phenylnonyl)ethane-1,2-diamine|CCCCCCCCC(NCCNC(CCCCCCCC)c1ccccc1)c1ccccc1|34|464.7820000000002|9.149400000000002|24.06|2|2|0.625|21|2|2|34|4|0.1799127430312913|0.329805366579196|2.8192917428065005|-0.0385490576511823|0|0|False|1|1
25474|2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid|O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12|33|973.675|9.000599999999999|87.74|4|2|0.0|2|4|2|33|0|0.0907551048992574|0.4835655028700171|3.523361469801303|0.2937982421734424|0|1|False|1|1
25486|4-chlorobenzoic acid;2,4-dichlorobenzoic acid;2,6-dichlorobenzoic acid;2,4,6-trichlorobenzoic acid|O=C(O)c1c(Cl)cc(Cl)cc1Cl|12|225.458|3.3450000000000006|37.3|1|1|0.0|1|1|1|12|0|0.7956985124154474|0.1979634515662738|2.0204189807626776|-0.4382766022311082|1|0|False|1|1
25491|bismuth;3-(4-phenylphenyl)prop-2-enoate|O=C([O-])C=Cc1ccc(-c2ccccc2)cc1|17|223.251|2.1167|40.13|2|0|0.0|3|2|2|17|0|0.7475889862075545|0.3278457593717098|2.063325294556412|-0.1647607052747059|1|0|False|1|1
25492|3-(4-phenylphenyl)prop-2-enoic acid|O=C(O)C=Cc1ccc(-c2ccccc2)cc1|17|224.259|3.4514000000000014|37.3|1|1|0.0|3|2|2|17|0|0.8105748599134501|0.3244703545844212|1.533334085765203|0.1454312328354705|1|0|False|1|1
25526|2,5-dichloro-4-[3-methyl-5-oxo-4-[[3-(2-phenylethylsulfamoyl)phenyl]diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid|CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1N=Nc1cccc(S(=O)(=O)NCCc2ccccc2)c1|39|610.5010000000002|4.636100000000003|157.92999999999998|8|2|0.1666666666666666|9|4|3|39|2|0.2655429958033294|0.4873838499199465|3.43211838538626|-1.166959606627354|0|1|True|1|1
25528|1,5-diamino-2-chloro-4,8-dihydroxyanthracene-9,10-dione|Nc1ccc(O)c2c1C(=O)c1c(O)cc(Cl)c(N)c1C2=O|21|304.6890000000001|1.6909999999999996|126.64|6|4|0.0|0|3|2|21|0|0.3695912657683213|0.3559165606141023|2.6396117523003007|0.4488873305423476|0|0|True|1|1
25529|4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione|Nc1ccc(O)c2c1C(=O)c1c(O)c(Cl)cc(N)c1C2=O|21|304.6890000000001|1.6909999999999996|126.64|6|4|0.0|0|3|2|21|0|0.3695912657683213|0.3559165606141023|2.686530433618984|0.5608842362195334|0|0|True|1|1
25530|4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone|COCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O|28|379.3720000000002|0.4649999999999996|134.48|8|2|0.2|4|4|4|28|0|0.2276391798816|0.501110277121928|2.778189362844481|-0.393796053728475|1|0|True|1|1
25532|4-[3-[[2-methyl-4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]anilino]-3-nitrobenzenesulfonic acid|Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3cccc(Nc4ccc(S(=O)(=O)O)cc4[N+](=O)[O-])c3)c(C)c2)cc1|40|582.6160000000002|6.385040000000005|177.62999999999997|10|2|0.0769230769230769|9|4|4|40|0|0.074394135959858|0.3259609575983768|2.804194885353338|-1.275586867727298|0|1|True|1|1
25535|2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide|CC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1|29|416.78100000000006|3.0977999999999994|162.67999999999998|7|3|0.1176470588235294|6|3|3|29|2|0.2426886741966444|0.5961562208270106|3.2762399155175075|-1.3464188742528551|0|0|True|1|1
25537|4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorobenzenesulfonic acid|Cc1nn(-c2ccccc2)c(N)c1N=Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl|27|426.2850000000001|4.731820000000002|122.93|7|2|0.0625|4|3|3|27|0|0.4611622932388154|0.7201193495285598|2.774576273688334|-1.361242751882078|1|0|True|1|1
25548|disodium;chromium(3+);3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate|O=S(=O)([O-])c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12|28|391.38400000000007|3.4597000000000016|128.04|7|0|0.0|3|4|4|28|0|0.390061408954453|0.4827747849750281|3.525788459949906|-0.3807502392527178|1|0|True|1|1
25566|2-bromopropyl-ethyl-(9H-fluoren-9-yl)azanium;bromide|CC[NH+](CC(C)Br)C1c2ccccc2-c2ccccc21|20|331.27700000000004|3.444600000000003|4.44|0|1|0.3333333333333333|4|3|2|20|4|0.8188457733415547|0.3962537712978264|3.9715128363393104|-0.07749307799857|1|0|False|1|1
25567|N-(2-bromopropyl)-N-ethyl-9H-fluoren-9-amine|CCN(CC(C)Br)C1c2ccccc2-c2ccccc21|20|330.26900000000006|4.861700000000004|3.24|1|0|0.3333333333333333|4|3|2|20|2|0.7236794337623298|0.3697461388955287|2.927121700318894|-0.4764577819878199|1|0|False|1|1
25572|cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-ylmethanol|COc1ccc(C(O)(c2cncnc2)C2CC2)cc1|19|256.305|2.1311|55.24|4|1|0.3333333333333333|4|3|2|19|2|0.9101263929042772|0.6582195012980183|2.7823981682900296|-0.4173301657410316|1|0|False|1|1
25575|2-[(2-butoxybenzoyl)amino]ethylazanium;chloride|CCCCOc1ccccc1C(=O)NCC[NH3+]|17|237.32299999999995|0.8372000000000002|65.97|2|2|0.4615384615384615|7|1|1|17|0|0.6900172953366798|0.3373647624147565|2.370669466455942|-1.1184064662150293|1|0|False|1|1
25576|N-(2-aminoethyl)-2-butoxybenzamide|CCCCOc1ccccc1C(=O)NCCN|17|236.315|1.5539999999999998|64.35|3|2|0.4615384615384615|7|1|1|17|0|0.7059838720907866|0.4179617055978532|1.708987735686712|-1.0494206835378468|1|0|False|1|1
25577|2-bromoethyl-ethyl-(9H-fluoren-9-yl)azanium;bromide|CC[NH+](CCBr)C1c2ccccc2-c2ccccc21|19|317.25000000000006|3.0561000000000016|4.44|0|1|0.2941176470588235|4|3|2|19|2|0.8268978807246913|0.3897265985835716|3.733013552905416|-0.0965621753554842|1|0|False|1|1
25578|N-(2-bromoethyl)-N-ethyl-9H-fluoren-9-amine|CCN(CCBr)C1c2ccccc2-c2ccccc21|19|316.242|4.473200000000004|3.24|1|0|0.2941176470588235|4|3|2|19|0|0.7521897653392768|0.3644466803622441|2.378760272195846|-0.4400024222307472|1|0|False|1|1
25582|3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl-trimethylazanium;4-methylbenzenesulfonate|C[N+](C)(C)CCCOc1ccccc1C(O)c1ccccc1|22|300.422|3.243400000000002|29.46|2|1|0.3684210526315789|7|2|2|22|2|0.6281442058939634|0.4324435971782964|2.5990318871631874|0.1269876413261636|1|0|False|1|1
25583|3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl-trimethylazanium|C[N+](C)(C)CCCOc1ccccc1C(O)c1ccccc1|22|300.422|3.243400000000002|29.46|2|1|0.3684210526315789|7|2|2|22|2|0.6281442058939634|0.4324435971782964|2.5990318871631874|0.1269876413261636|1|0|False|1|1
25585|8-[2-(dimethylamino)ethoxy]-3-(4-methoxyphenyl)-2-methylchromen-4-one|COc1ccc(-c2c(C)oc3c(OCCN(C)C)cccc3c2=O)cc1|26|353.418|3.7174200000000015|51.91|5|0|0.2857142857142857|6|3|3|26|0|0.6759926957189647|0.7183993834654347|2.185613472603807|-0.3702035801527423|1|0|False|1|1
25595|N-[(2,4-dichlorophenyl)methyl]-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|O=C(CCNNC(=O)c1ccncc1)NCc1ccc(Cl)cc1Cl|24|367.2360000000001|2.329299999999999|83.12|4|3|0.1875|7|2|2|24|0|0.5182309841289794|0.7259075739065984|2.193678279103141|-1.8306128352326447|1|0|False|1|1
25596|N'-(3-phenylpropyl)pyridine-4-carbohydrazide|O=C(NNCCCc1ccccc1)c1ccncc1|19|255.32100000000003|1.9488|54.02|3|2|0.2|6|2|2|19|0|0.6124967442030197|0.5881650763271842|1.9018898775904507|-1.073109760840916|1|0|False|1|1
25597|N-butyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|CCCCNC(=O)CCNNC(=O)c1ccncc1|19|264.329|0.6224000000000006|83.12|4|3|0.4615384615384615|8|1|1|19|0|0.4746708377783163|0.433767636583743|2.125292533268107|-1.4305814448867262|1|0|False|1|1
25598|N-[(4-chlorophenyl)methyl]-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|O=C(CCNNC(=O)c1ccncc1)NCc1ccc(Cl)cc1|23|332.79100000000005|1.6758999999999993|83.12|4|3|0.1875|7|2|2|23|0|0.5318722666955236|0.69620087448832|2.042810402344463|-1.6528939363843478|1|0|False|1|1
25599|N-[(4-methylphenyl)methyl]-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|Cc1ccc(CNC(=O)CCNNC(=O)c2ccncc2)cc1|23|312.37300000000005|1.3309199999999994|83.12|4|3|0.2352941176470588|7|2|2|23|0|0.531927939672282|0.67764977991|2.0280097030437645|-1.5311769287737738|1|0|False|1|1
25607|2,4-dichloro-1-(trichloromethyl)benzene|Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1|12|264.366|4.8201|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.5892629493246924|0.172114175258328|2.320174812028185|-0.8338113348515085|1|0|False|1|1
25608|1,2-dichloro-4-(trichloromethyl)benzene|Clc1ccc(C(Cl)(Cl)Cl)cc1Cl|12|264.366|4.8201|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.5892629493246924|0.172114175258328|2.252578782251509|-1.0773058539348417|1|0|False|1|1
25622|1-chloro-2-(2-chlorophenyl)benzene|Clc1ccccc1-c1ccccc1Cl|14|223.102|4.660400000000002|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.3269789126626392|-0.6959581047535072|1|0|False|1|1
25641|4-heptoxyphenol|CCCCCCCOc1ccc(O)cc1|15|208.301|3.741400000000003|29.46|2|1|0.5384615384615384|7|1|1|15|0|0.6915294412835093|0.2782479980971442|1.528169970324491|0.1337551865968933|1|0|False|1|1
25645|benzyl-[3-[benzyl(dimethyl)azaniumyl]propyl]-dimethylazanium;dibromide|C[N+](C)(CCC[N+](C)(C)Cc1ccccc1)Cc1ccccc1|23|312.501|3.929700000000003|0.0|0|0|0.4285714285714285|8|2|2|23|0|0.6479687925497601|0.3259409390037575|2.421140849600638|0.0508116351662652|1|0|False|1|1
25646|benzyl-[3-[benzyl(dimethyl)azaniumyl]propyl]-dimethylazanium|C[N+](C)(CCC[N+](C)(C)Cc1ccccc1)Cc1ccccc1|23|312.501|3.929700000000003|0.0|0|0|0.4285714285714285|8|2|2|23|0|0.6479687925497601|0.3259409390037575|2.421140849600638|0.0508116351662652|1|0|False|1|1
25654|7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O|28|389.4120000000001|-0.4418000000000006|134.54|10|4|0.3888888888888889|7|3|3|28|2|0.4024151692498397|0.32050357226594|3.131038088109493|-0.6014770609082749|1|0|False|1|1
25655|N-[4-(9H-xanthen-9-yl)piperazin-1-yl]fluoren-9-imine|c1ccc2c(c1)Oc1ccccc1C2N1CCN(N=C2c3ccccc3-c3ccccc32)CC1|34|443.5500000000002|5.932300000000005|28.07|4|0|0.1666666666666666|2|7|4|34|0|0.3383814374400908|0.4754961825961132|2.6626652553189434|-0.3408843846443558|0|1|False|1|1
25659|2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride|COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5|26|348.37800000000016|3.7166000000000015|40.8|4|0|0.1904761904761904|2|5|4|26|0|0.4089405268923715|0.4887245920117669|2.664024566386738|0.8658430149511193|1|0|False|1|1
25661|(3-hydroxy-3-phenylpentyl)-dimethylazanium;chloride|CCC(O)(CC[NH+](C)C)c1ccccc1|15|208.325|0.8188000000000002|24.67|1|2|0.5384615384615384|5|1|1|15|2|0.7355052408726567|0.2158295750233259|3.858387409235471|0.19573605431534|1|0|False|1|1
25662|1-(dimethylamino)-3-phenylpentan-3-ol|CCC(O)(CCN(C)C)c1ccccc1|15|207.317|2.2359|23.47|2|1|0.5384615384615384|5|1|1|15|2|0.8000969949028343|0.2591043137876632|2.632384782593819|-0.18832108946226|1|0|False|1|1
25668|1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-morpholin-4-ylethanone|CN(C)CCCN1c2ccccc2Sc2ccc(C(=O)CN3CCOCC3)cc21|29|411.5710000000004|3.755900000000003|36.02|6|0|0.4347826086956521|7|4|2|29|0|0.6459697818122839|0.5811912422883274|2.400985800642104|-1.6249967901600275|1|0|True|1|1
25669|4-[ethoxy(phenyl)phosphinothioyl]oxybenzonitrile|CCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1|20|303.32300000000004|3.6085800000000017|42.25|4|0|0.1333333333333333|5|2|2|20|2|0.7913914206243796|0.5641593609179263|2.914730607201484|-0.6550058259879948|1|0|False|1|1
25671|2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid|Nc1c(I)cc(I)c(CC(CCCC(=O)O)C(=O)O)c1I|21|628.9700000000004|3.5808000000000018|100.62000000000002|3|3|0.3846153846153846|7|1|1|21|2|0.3168039203473647|0.4282220919272154|3.4281243137291515|0.5248250265936809|0|0|False|1|1
25675|2-[[4-[2-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]oxirane|Clc1ccc(C2CCc3ccccc3C2c2ccc(OCC3CO3)cc2)cc1|28|390.9100000000002|5.979500000000005|21.76|2|0|0.28|5|5|3|28|6|0.4996723867584977|0.4028575919683064|3.071848958546408|-0.0355575715047214|0|0|False|1|1
25680|1,2,4-tribromo-3,5,6-trichlorobenzene|Clc1c(Cl)c(Br)c(Br)c(Cl)c1Br|12|418.137|5.9343|0.0|0|0|0.0|0|1|1|12|0|0.3618843978950957|0.1977232444595084|3.005999838876555|-0.2782567487459083|0|0|False|1|1
25682|2-(2,5-dimethoxyphenyl)ethyl-trimethylazanium;chloride|COc1ccc(OC)c(CC[N+](C)(C)C)c1|16|224.324|1.9525|18.46|2|0|0.5384615384615384|5|1|1|16|0|0.7117532636641566|0.2090390082152646|2.169381033487868|0.4179967693902312|1|0|False|1|1
25683|2-(2,5-dimethoxyphenyl)ethyl-trimethylazanium|COc1ccc(OC)c(CC[N+](C)(C)C)c1|16|224.324|1.9525|18.46|2|0|0.5384615384615384|5|1|1|16|0|0.7117532636641566|0.2090390082152646|2.169381033487868|0.4179967693902312|1|0|False|1|1
25686|2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]acetic acid|CCN(C(C)=O)c1c(I)cc(I)c(OCC(=O)O)c1I|20|614.9430000000002|3.3366000000000016|66.84|3|1|0.3333333333333333|5|1|1|20|0|0.5172527003823931|0.4793750372366391|2.999371712551202|-0.76385892228179|0|0|False|1|1
25687|2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]butanoic acid|CCC(Oc1c(I)cc(I)c(N(C)C(C)=O)c1I)C(=O)O|21|628.9700000000001|3.725100000000002|66.84|3|1|0.3846153846153846|5|1|1|21|2|0.5053154596869497|0.4733259854250137|3.56966720417204|-0.2717724318738476|0|0|False|1|1
25688|2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]acetic acid|CC(=O)N(C)c1c(I)cc(I)c(OCC(=O)O)c1I|19|600.9160000000002|2.946500000000001|66.84|3|1|0.2727272727272727|4|1|1|19|0|0.540245613556724|0.4727610936720825|3.032382067543355|-0.5850731539964632|0|0|False|1|1
25689|4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline|Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1|31|432.50100000000015|5.268400000000003|104.64|6|2|0.0|6|4|4|31|0|0.40234205900253|0.7768415478204259|1.7914214688119117|-0.4878832473760225|0|1|True|1|1
25690|1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-morpholin-4-ylethanone|CC(CN1c2ccccc2Sc2ccc(C(=O)CN3CCOCC3)cc21)N(C)C|29|411.57100000000025|3.7543000000000015|36.02|6|0|0.4347826086956521|6|4|2|29|2|0.6739739271328432|0.5823966147035416|2.9593844891968395|-1.5136327279049724|1|0|True|1|1
25692|diethyl-[2-(3-hydroxy-4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium;iodide|CC[N+](C)(CC)CC(=O)Nc1ccc(C(=O)OC)c(O)c1|21|295.35900000000004|1.6036999999999997|75.63000000000001|4|2|0.4666666666666667|6|1|1|21|0|0.6172810241729458|0.5255507890486696|2.549070268783817|-0.5062320261561285|1|0|False|1|1
25693|diethyl-[2-(3-hydroxy-4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium|CC[N+](C)(CC)CC(=O)Nc1ccc(C(=O)OC)c(O)c1|21|295.35900000000004|1.6036999999999997|75.63000000000001|4|2|0.4666666666666667|6|1|1|21|0|0.6172810241729458|0.5255507890486696|2.549070268783817|-0.5062320261561285|1|0|False|1|1
25694|3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid;6-(methylamino)hexane-1,2,3,4,5-pentol|CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|20|613.9150000000002|2.5166000000000004|95.5|3|3|0.1818181818181818|3|1|1|20|0|0.4570393361716031|0.4005681285885503|2.791618057834876|-0.3876144020016549|0|0|False|1|1
25695|dimethyl-[3-(2-phenoxyacetyl)oxy-3-phenylpentyl]azanium;chloride|CCC(CC[NH+](C)C)(OC(=O)COc1ccccc1)c1ccccc1|25|342.459|2.4487000000000005|39.97|3|1|0.3809523809523809|9|2|2|25|2|0.7117701874329642|0.509441941043407|3.40635539051962|-0.4619347474226319|1|0|False|1|1
25697|1-hepta-1,6-dien-4-yl-4-methoxybenzene|C=CCC(CC=C)c1ccc(OC)cc1|15|202.297|3.9310000000000014|9.23|1|0|0.2857142857142857|6|1|1|15|0|0.6349600891031496|0.1485612522871419|2.3230298221006205|0.3343387677286733|1|0|False|1|1
25705|2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine|c1ccc(Nc2ncnc(Nc3ccccc3)n2)cc1|20|263.30400000000003|3.3588000000000005|62.73|5|2|0.0|4|3|3|20|0|0.7553564632721096|0.7937539187592205|1.7818881030837463|-0.8740663855769049|1|0|False|1|1
25708|2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid|CC(=O)NC1C(Oc2ccccc2C(=O)O)OC(CO)C(O)C1O|24|341.31600000000003|-1.292699999999999|145.55|7|5|0.4666666666666667|5|2|1|24|10|0.4445067865258439|0.2039385186835784|3.464086961325952|0.9742718103689044|1|0|False|1|1
25711|3-methyl-1,1-diphenylurea|CNC(=O)N(c1ccccc1)c1ccccc1|17|226.279|3.164100000000001|32.34|1|1|0.0714285714285714|2|2|2|17|0|0.8377166953342596|0.2900126924720027|1.8196951532691263|-0.814875340604941|1|0|False|1|1
25712|[3-(trifluoromethyl)phenyl]urea|NC(=O)Nc1cccc(C(F)(F)F)c1|14|204.15099999999995|2.1960000000000006|55.120000000000005|1|2|0.125|1|1|1|14|0|0.7233195284658265|0.2144624828154388|1.748656885068435|-2.037513553245536|1|0|False|1|1
25715|10-[2-(dimethylamino)propyl]-N,N-dimethylphenothiazine-2-sulfonamide;methanesulfonic acid|CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C|26|391.5620000000001|3.4897000000000027|43.86000000000001|5|0|0.3684210526315789|5|3|2|26|2|0.7806048346142679|0.6403911618691969|2.9232233512822603|-1.6310854268944692|1|0|False|1|1
25722|decyl-[3-(4-nitro-2-sulfanylphenyl)propyl]azanium;chloride|CCCCCCCCCC[NH2+]CCCc1ccc([N+](=O)[O-])cc1S|24|353.552|4.520200000000004|59.75|3|2|0.6842105263157895|14|1|1|24|0|0.223505943740275|0.3540506394455438|3.31056198951038|-0.5345803689087624|1|0|False|1|1
25723|2-[3-(decylamino)propyl]-5-nitrobenzenethiol|CCCCCCCCCCNCCCc1ccc([N+](=O)[O-])cc1S|24|352.54400000000004|5.546400000000006|55.17|4|2|0.6842105263157895|14|1|1|24|0|0.1997729223048677|0.4038622466588097|2.3927330302343623|-0.657917315393454|0|0|False|1|1
25724|N'-cyclopentylpyridine-4-carbohydrazide|O=C(NNC1CCCC1)c1ccncc1|15|205.261|1.2585999999999995|54.02|3|2|0.4545454545454545|3|2|1|15|0|0.7303048292889802|0.3581582043732182|2.105033818104616|-1.2371703662695|1|0|False|1|1
25725|N'-cyclooctylpyridine-4-carbohydrazide|O=C(NNC1CCCCCCC1)c1ccncc1|18|247.342|2.4289000000000005|54.02|3|2|0.5714285714285714|3|2|1|18|0|0.8065451377440003|0.3815408429192681|2.0798264564708706|-1.0503047208356389|1|0|False|1|1
25730|N'-(3,4-dichlorophenyl)benzohydrazide|O=C(NNc1ccc(Cl)c(Cl)c1)c1ccccc1|18|281.142|3.750300000000001|41.13|2|2|0.0|3|2|2|18|0|0.8411232662905306|0.4295851953694285|1.6591656522362577|-1.9093058335988888|1|0|False|1|1
25734|5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CN(C)CCN1C(=O)c2ccccc2Nc2ccccc21|21|281.35900000000004|2.952000000000001|35.58|3|1|0.2352941176470588|3|3|2|21|0|0.9392497911902138|0.4991817086140591|2.0554982358167866|-0.8789276891556236|1|0|False|1|1
25740|1-cyclopentyl-3-phenylurea|O=C(Nc1ccccc1)NC1CCCC1|15|204.2729999999999|2.750700000000001|41.13|1|2|0.4166666666666667|2|2|1|15|0|0.763729199043224|0.2154987046243917|1.4756631887339875|-1.529698864314567|1|0|False|1|1
25754|2-(3,4-dimethoxyphenyl)ethyl-(1-phenylpropan-2-yl)azanium;chloride|COc1ccc(CC[NH2+]C(C)Cc2ccccc2)cc1OC|22|300.4220000000001|2.4409|35.07|2|1|0.3684210526315789|8|2|2|22|2|0.8124927661046648|0.4332196279040841|3.0413802742599616|-0.0292273939045318|1|0|False|1|1
25755|N-[2-(3,4-dimethoxyphenyl)ethyl]-1-phenylpropan-2-amine|COc1ccc(CCNC(C)Cc2ccccc2)cc1OC|22|299.4140000000001|3.467100000000002|30.49|3|1|0.3684210526315789|8|2|2|22|2|0.8094263606338541|0.5167364597667472|2.14310335118304|-0.2723634228655364|1|0|False|1|1
25756|fluoranthen-1-amine|Nc1ccc2cccc3c2c1-c1ccccc1-3|17|217.271|4.069400000000002|26.02|1|1|0.0|0|4|3|17|0|0.4413478987641275|0.2689308331076336|1.980492120302093|0.0784572522846882|1|0|False|1|1
25757|fluoranthen-2-amine|Nc1cc2c3c(cccc3c1)-c1ccccc1-2|17|217.271|4.069400000000002|26.02|1|1|0.0|0|4|3|17|0|0.4413478987641275|0.2689308331076336|1.9242379664559408|-0.1937115659796058|1|0|False|1|1
25758|fluoranthen-7-amine|Nc1cccc2c1-c1cccc3cccc-2c13|17|217.271|4.069400000000002|26.02|1|1|0.0|0|4|3|17|0|0.4413478987641275|0.2689308331076336|1.9871355049174788|0.1284903948584235|1|0|False|1|1
25759|1-nitrofluoranthene|O=[N+]([O-])c1ccc2cccc3c2c1-c1ccccc1-3|19|247.253|4.395400000000002|43.14|2|0|0.0|1|4|3|19|0|0.3694241473751901|0.3297644438072177|2.0231860064615805|-0.4827302556371841|1|0|False|1|1
25760|2-nitrofluoranthene|O=[N+]([O-])c1cc2c3c(cccc3c1)-c1ccccc1-2|19|247.253|4.395400000000002|43.14|2|0|0.0|1|4|3|19|0|0.3694241473751901|0.3297644438072177|1.9733423700979424|-0.7535772601857104|1|0|False|1|1
25761|7-nitrofluoranthene|O=[N+]([O-])c1cccc2c1-c1cccc3cccc-2c13|19|247.253|4.395400000000002|43.14|2|0|0.0|1|4|3|19|0|0.3694241473751901|0.3297644438072177|2.001236076391651|-0.4360300692041314|1|0|False|1|1
25762|8-nitrofluoranthene|O=[N+]([O-])c1ccc2c(c1)-c1cccc3cccc-2c13|19|247.253|4.395400000000001|43.14|2|0|0.0|1|4|3|19|0|0.3694241473751901|0.3297644438072177|1.9393488036643785|-0.7004239273692366|1|0|False|1|1
25763|2,6-dibromo-4-[(2,4-dinitrophenoxy)iminomethyl]phenol|O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1|24|461.0220000000001|4.146500000000001|128.10000000000002|7|1|0.0|5|2|2|24|0|0.4051034673234843|0.6624190159209552|2.7268765909722674|-0.8242252894631289|1|0|False|1|1
25764|N'-(4-bromophenyl)-N,N-dimethylmethanimidamide|CN(C)C=Nc1ccc(Br)cc1|12|227.105|2.6705000000000005|15.6|1|0|0.2222222222222222|2|1|1|12|0|0.5597768070518254|0.1458498759964276|2.358154148820425|-1.2114220744476585|1|0|False|1|1
25768|1,3,7-trimethyl-6-sulfanylidenepurin-2-one|Cn1c(=S)c2c(ncn2C)n(C)c1=O|14|210.262|0.3399899999999999|44.75|6|0|0.375|0|2|2|14|0|0.5889453355127627|0.3661080445175055|2.814268111679665|-1.0842706043559858|1|0|False|1|1
25769|4-bromo-3-phenyloxadiazol-3-ium-5-olate|[O-]c1on[n+](-c2ccccc2)c1Br|13|241.044|0.7873999999999995|52.970000000000006|3|0|0.0|1|2|2|13|0|0.6932079542323011|0.3687461724218511|3.5253008726699484|-0.4967501386910076|1|0|False|1|1
25770|4-bromo-3-phenyl-2H-oxadiazol-3-ium-5-one|O=c1o[nH][n+](-c2ccccc2)c1Br|13|242.052|1.0070999999999997|49.88|2|1|0.0|1|2|2|13|0|0.7583326203694415|0.3557683357620694|3.0153807063497817|-0.1520362029722307|1|0|False|1|1
25773|but-2-enedioic acid;1-methyl-4-thioxanthen-9-ylidenepiperidine|CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1|21|293.4350000000001|4.678700000000004|3.24|2|0|0.2631578947368421|0|4|2|21|0|0.5919086002855983|0.334727801291818|2.351561982715048|-0.3186729728892333|1|0|True|1|1
25776|2,2-dibromo-1-(4-bromophenyl)ethanone|O=C(c1ccc(Br)cc1)C(Br)Br|12|356.839|3.747700000000001|17.07|1|0|0.125|2|1|1|12|0|0.5824028282424074|0.1710803932860334|2.170730984484761|-0.3385664052085833|1|0|False|1|1
25778|1,3-bis(2,5-dichlorophenyl)urea|O=C(Nc1cc(Cl)ccc1Cl)Nc1cc(Cl)ccc1Cl|20|350.03200000000004|5.944200000000001|41.13|1|2|0.0|2|2|2|20|0|0.69108567990481|0.3556223162232652|1.7145034876991296|-1.48502848455685|0|0|False|1|1
25779|ethyl-[2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]azanium;chloride|C=CCc1ccc2c(c1OCC[NH2+]CC)OCCO2|19|264.3449999999999|1.1484|44.3|3|1|0.4666666666666667|7|2|1|19|0|0.5932966007306215|0.3885039066029727|3.5724069854825595|0.2154164447064105|1|0|False|1|1
25780|N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine|C=CCc1ccc2c(c1OCCNCC)OCCO2|19|263.33699999999993|2.1746|39.72|4|1|0.4666666666666667|7|2|1|19|0|0.6043655306354716|0.4463351845866273|2.604996356111929|0.107482751604621|1|0|False|1|1
25784|1-(2-chlorophenyl)-3-(3,4-dichlorophenyl)urea|O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl|19|315.587|5.290800000000003|41.13|1|2|0.0|2|2|2|19|0|0.7763463610501173|0.3445194580723556|1.576671294758189|-2.10669968574779|0|0|False|1|1
25787|1-phenyl-4H-3,1-benzoxazin-2-one|O=C1OCc2ccccc2N1c1ccccc1|17|225.247|3.4749000000000017|29.54|2|0|0.0714285714285714|1|3|2|17|0|0.7432175544426897|0.2657852813440468|1.9998795049174785|-0.453858845586|1|0|False|1|1
25789|benzyl-[6-[benzyl(dimethyl)azaniumyl]hexyl]-dimethylazanium;dibromide|C[N+](C)(CCCCCC[N+](C)(C)Cc1ccccc1)Cc1ccccc1|26|354.5820000000001|5.100000000000005|0.0|0|0|0.5|11|2|2|26|0|0.388909856690587|0.2616343446257185|2.38170431234758|0.1156380547060807|0|0|False|1|1
25790|benzyl-[6-[benzyl(dimethyl)azaniumyl]hexyl]-dimethylazanium|C[N+](C)(CCCCCC[N+](C)(C)Cc1ccccc1)Cc1ccccc1|26|354.5820000000001|5.100000000000005|0.0|0|0|0.5|11|2|2|26|0|0.388909856690587|0.2616343446257185|2.38170431234758|0.1156380547060807|0|0|False|1|1
25800|N-[cyano(methylsulfanyl)methyl]benzamide|CSC(C#N)NC(=O)c1ccccc1|14|206.27000000000004|1.62908|52.89|3|1|0.2|3|1|1|14|2|0.7646174675857014|0.3547284478575901|2.8824061418185973|-1.0905503344343428|1|0|False|1|1
25801|2-chloro-4-methylsulfonylaniline|CS(=O)(=O)c1ccc(N)c(Cl)c1|12|205.666|1.3257|60.16|3|1|0.1428571428571428|1|1|1|12|0|0.7040153182518442|0.3120676963073367|1.91123535793389|-1.8000503892689583|1|0|False|1|1
25814|N,N-dimethyl-9H-fluoren-2-amine|CN(C)c1ccc2c(c1)Cc1ccccc1-2|16|209.292|3.323800000000002|3.24|1|0|0.2|1|3|2|16|0|0.5939545605224595|0.2654078759965269|1.9286916191610413|-0.6586374942430498|1|0|False|1|1
25818|2,4,6-tris[(4-chlorophenyl)sulfanyl]-1,3,5-triazine|Clc1ccc(Sc2nc(Sc3ccc(Cl)cc3)nc(Sc3ccc(Cl)cc3)n2)cc1|30|508.9080000000001|8.285400000000001|38.67|6|0|0.0|6|4|4|30|0|0.2607342090953327|0.5710148208331501|2.1778052182782925|-0.6896038467069701|0|0|False|1|1
25819|2,4,6-tris[(4-methylphenyl)sulfanyl]-1,3,5-triazine|Cc1ccc(Sc2nc(Sc3ccc(C)cc3)nc(Sc3ccc(C)cc3)n2)cc1|30|447.65400000000017|7.250460000000006|38.67|6|0|0.125|6|4|4|30|0|0.3098320069612138|0.5796985880895985|2.1441208681456665|-0.5962874742055301|0|0|False|1|1
25834|diethoxyphosphorylsulfanylmethylbenzene|CCOP(=O)(OCC)SCc1ccccc1|16|260.295|4.100900000000003|35.53|4|0|0.4545454545454545|7|1|1|16|0|0.691297463756901|0.3676069508413178|2.450422321502177|-0.345414833159925|1|0|False|1|1
25840|2-bromo-4-nitroaniline|Nc1ccc([N+](=O)[O-])cc1Br|11|217.022|1.9395|69.16|3|1|0.0|1|1|1|11|0|0.4435018332168853|0.3252225812222659|2.0423722195863547|-1.460815178697427|1|0|False|1|1
25843|4-dimethoxyphosphinothioyloxy-2-methylaniline|COP(=S)(OC)Oc1ccc(N)c(C)c1|15|247.256|2.47332|53.71|5|1|0.3333333333333333|4|1|1|15|0|0.6539729251912091|0.4775342577124701|2.743604272650071|-0.1220990293199733|1|0|False|1|1
25849|N,N-dimethyl-2-[2-methyl-1-(2-methylphenyl)cyclohexyl]oxyethanamine|Cc1ccccc1C1(OCCN(C)C)CCCCC1C|20|275.4359999999999|3.978620000000004|12.47|2|0|0.6666666666666666|5|2|1|20|4|0.8057086298140029|0.2062915528493583|3.3239707744538274|0.20080770704783|1|0|False|1|1
25851|2-[2-ethyl-1-(2-methylphenyl)cyclohexyl]oxy-N,N-dimethylethanamine|CCC1CCCCC1(OCCN(C)C)c1ccccc1C|21|289.463|4.368720000000004|12.47|2|0|0.6842105263157895|6|2|1|21|4|0.7708460902888533|0.2113733173399764|3.3889935194051573|0.2219484332953619|1|0|False|1|1
25853|2-[2-ethyl-1-(2-ethylphenyl)cyclohexyl]oxy-N,N-dimethylethanamine|CCc1ccccc1C1(OCCN(C)C)CCCCC1CC|22|303.49|4.6227000000000045|12.47|2|0|0.7|7|2|1|22|4|0.7283537571196922|0.2141695456506544|3.4365602309673324|0.2628473578377817|1|0|False|1|1
25855|N,N-dimethyl-2-[2-methyl-1-(2-propan-2-ylphenyl)cyclohexyl]oxyethanamine|CC(C)c1ccccc1C1(OCCN(C)C)CCCCC1C|22|303.49|4.793600000000005|12.47|2|0|0.7|6|2|1|22|4|0.7486605600750385|0.2146228385931865|3.4080902395098214|0.2951383693027046|1|0|False|1|1
25857|2-[2-ethyl-1-(2-propan-2-ylphenyl)cyclohexyl]oxy-N,N-dimethylethanamine|CCC1CCCCC1(OCCN(C)C)c1ccccc1C(C)C|23|317.51700000000005|5.183700000000005|12.47|2|0|0.7142857142857143|7|2|1|23|4|0.686469371764379|0.2172908675386933|3.469592760277981|0.3103394383871956|0|0|False|1|1
25859|N,N-dimethyl-2-[2-propan-2-yl-1-(2-propan-2-ylphenyl)cyclohexyl]oxyethanamine|CC(C)c1ccccc1C1(OCCN(C)C)CCCCC1C(C)C|24|331.54400000000004|5.429700000000006|12.47|2|0|0.7272727272727273|7|2|1|24|4|0.6603385436359968|0.2203097838974877|3.486175520315145|0.4828428540679791|0|0|False|1|1
25861|1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one|O=C(C=Cc1ccc(O)cc1)c1ccccc1O|18|240.258|2.9939000000000013|57.53|3|2|0.0|3|2|2|18|0|0.640140060189207|0.5450636512142811|1.8605756069873909|0.489451296289389|1|0|False|1|1
25862|1-(2,4-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one|COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1O|21|286.283|2.7081000000000013|86.99000000000001|5|3|0.0625|4|2|2|21|0|0.5939334348171637|0.6740640936222261|2.153983142978589|0.8199241404442145|1|0|False|1|1
25870|5-(dimethylamino)-2-[3-(dimethylamino)propyl]-2-naphthalen-1-ylpentanenitrile|CN(C)CCCC(C#N)(CCCN(C)C)c1cccc2ccccc12|25|337.511|4.284780000000004|30.270000000000003|3|0|0.5|9|2|2|25|0|0.6838203482446191|0.4008479545918519|2.5404022251876306|-0.4892817618873279|1|0|False|1|1
25871|5-(diethylamino)-2-[3-(diethylamino)propyl]-2-naphthalen-1-ylpentanenitrile|CCN(CC)CCCC(C#N)(CCCN(CC)CC)c1cccc2ccccc12|29|393.6190000000001|5.845180000000006|30.270000000000003|3|0|0.5769230769230769|13|2|2|29|0|0.4277841755894963|0.3616417154313456|2.636723645723851|-0.6083153653838689|0|0|False|1|1
25872|2-naphthalen-1-yl-5-pyrrolidin-1-ylpentanenitrile|N#CC(CCCN1CCCC1)c1cccc2ccccc12|21|278.39900000000006|4.322980000000004|27.03|2|0|0.4210526315789473|5|3|2|21|2|0.8139539063696078|0.3461645209456061|2.626465301773365|-0.9190535346614714|1|0|False|1|1
25873|2-naphthalen-1-yl-5-piperidin-1-ylpentanenitrile|N#CC(CCCN1CCCCC1)c1cccc2ccccc12|22|292.42600000000004|4.713080000000004|27.03|2|0|0.45|5|3|2|22|2|0.7974536547446267|0.3515602339739868|2.6290834695262326|-0.8930933504040864|1|0|False|1|1
25874|2-naphthalen-1-yl-5-piperidin-1-yl-2-propan-2-ylpentanenitrile|CC(C)C(C#N)(CCCN1CCCCC1)c1cccc2ccccc12|25|334.507|5.523280000000006|27.03|2|0|0.5217391304347826|6|3|2|25|2|0.6948944373545087|0.3700205154866706|2.771731230172924|-0.4992663361684721|0|0|False|1|1
25875|5-morpholin-4-yl-2-naphthalen-1-ylpentanenitrile|N#CC(CCCN1CCOCC1)c1cccc2ccccc12|22|294.398|3.5593800000000027|36.260000000000005|3|0|0.4210526315789473|5|3|2|22|2|0.8456998415874295|0.4625167949234653|2.6988403926031577|-1.1056426756620363|1|0|False|1|1
25876|5-morpholin-4-yl-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile|CC(C)C(C#N)(CCCN1CCOCC1)c1cccc2ccccc12|25|336.479|4.3695800000000045|36.260000000000005|3|0|0.5|6|3|2|25|2|0.785736749625268|0.4882011896615753|2.834706230172925|-0.6863097423954682|1|0|False|1|1
25877|[2-[2,6-bis(methylsulfanyl)anilino]-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1c(SC)cccc1SC|19|299.485|1.9935999999999992|33.54|3|2|0.5|7|1|1|19|0|0.7556548049801918|0.3867457433480379|3.73601284884996|-0.7610354925113052|1|0|False|1|1
25878|N-[2,6-bis(methylsulfanyl)phenyl]-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(SC)cccc1SC|19|298.47700000000003|3.410700000000002|32.34|4|1|0.5|7|1|1|19|0|0.7819437289080716|0.445193245234364|2.48095486068428|-1.5057635673647265|1|0|False|1|1
25881|cyclobutyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium;chloride|O=C(C[NH2+]C1CCC1)c1ccc(O)c(O)c1|16|222.264|0.3963999999999995|74.14|3|3|0.4166666666666667|4|2|1|16|0|0.5095807613441107|0.3569351880971395|3.367001622201479|0.4627853600239311|1|0|True|1|1
25882|2-(cyclobutylamino)-1-(3,4-dihydroxyphenyl)ethanone|O=C(CNC1CCC1)c1ccc(O)c(O)c1|16|221.25600000000003|1.4226|69.56|4|3|0.4166666666666667|4|2|1|16|0|0.531011598624652|0.4221044930017095|2.129101971851828|0.2118837403350375|1|0|True|1|1
25886|2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine|COc1ccc(CCN=C(N)N)cc1OC|16|223.276|0.5197|82.86|3|2|0.3636363636363636|5|1|1|16|0|0.5628243467216864|0.4048423916538166|1.9057005732504315|0.51943030273995|1|0|False|1|1
25887|2-(3,4,5-trimethoxyphenyl)acetonitrile|COc1cc(CC#N)cc(OC)c1OC|15|207.229|1.7784799999999998|51.48|4|0|0.3636363636363636|4|1|1|15|0|0.7546962464277455|0.3632057946245792|1.9723916553892824|-0.1633872720279733|1|0|False|1|1
25888|2-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole|c1cc2c(c(C3=NCCN3)c1)CCCC2|15|200.285|1.9152|24.39|2|1|0.4615384615384615|1|3|1|15|0|0.7355248086680939|0.2061434079614536|2.4915454264962253|-0.3008917998078134|1|0|False|1|1
25889|1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine|CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1|18|286.16600000000005|2.1789000000000005|79.99999999999999|5|2|0.2727272727272727|1|2|1|18|0|0.8299458292495012|0.4303124300514671|2.6892808106072987|-0.7996427642671443|1|0|False|1|1
25892|7,8-dihydrobenzo[a]pyrene-7,8-diol|OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O|22|286.33000000000004|4.005100000000003|40.46|2|2|0.1|0|5|4|22|4|0.4795480247802584|0.3470765394489752|3.368656152183213|1.1219399202046634|1|0|False|1|1
25896|2,10-dimethylacridin-10-ium|Cc1ccc2c(c1)cc1ccccc1[n+]2C|16|208.284|3.1259200000000016|3.88|0|0|0.1333333333333333|0|3|3|16|0|0.3945558499294377|0.2513025143815119|2.280471217823248|-0.0545432764093999|1|0|True|1|1
25897|10-methylacridin-10-ium-4-amine;chloride|C[n+]1c2ccccc2cc2cccc(N)c21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.3437321503567664|0.2725691393222961|2.525885264645991|0.3639414260793375|1|0|True|1|1
25898|10-methylacridin-10-ium-4-amine|C[n+]1c2ccccc2cc2cccc(N)c21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.3437321503567664|0.2725691393222961|2.525885264645991|0.3639414260793375|1|0|True|1|1
25901|1,2-dichloro-3-(3-iodoprop-2-ynoxy)benzene|Clc1cccc(OCC#CI)c1Cl|13|326.948|3.768100000000001|9.23|1|0|0.1111111111111111|2|1|1|13|0|0.5935840770245102|0.1438159929425511|2.5491589807780564|-1.1794351476396767|1|0|False|1|1
25903|2-[1-(4-chlorophenyl)cyclohexyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC1(c2ccc(Cl)cc2)CCCCC1|21|310.8890000000002|3.440700000000003|13.670000000000002|1|1|0.6666666666666666|7|2|1|21|0|0.814270134777786|0.2184876976763849|3.5072928512014|0.1447417283619285|1|0|False|1|1
25904|2-[1-(4-chlorophenyl)cyclohexyl]oxy-N,N-diethylethanamine|CCN(CC)CCOC1(c2ccc(Cl)cc2)CCCCC1|21|309.88100000000014|4.857800000000005|12.47|2|0|0.6666666666666666|7|2|1|21|0|0.7130618619031799|0.2155203802041347|2.442087466586015|-0.3859112833071191|1|0|False|1|1
25905|1-phenylsulfanylanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Sc3ccccc3)cccc21|23|316.38100000000003|4.613200000000004|34.14|3|0|0.0|2|4|3|23|0|0.54125116772976|0.4402844794889954|1.972660094443409|-0.2220332990178695|1|0|True|1|1
25906|2-phenylsulfanylanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2cc(Sc3ccccc3)ccc21|23|316.38100000000003|4.613200000000004|34.14|3|0|0.0|2|4|3|23|0|0.54125116772976|0.4402844794889954|1.9678800714812963|-0.270853525476826|1|0|True|1|1
25912|3-(4-bromo-3-chlorophenyl)-1-methoxy-1-methylurea|CON(C)C(=O)Nc1ccc(Br)c(Cl)c1|15|293.548|3.127600000000002|41.57|2|1|0.2222222222222222|2|1|1|15|0|0.8512572101728574|0.2815097162442342|2.2367727341885324|-1.99102630066532|1|0|False|1|1
25921|5-imino-N,N-dimethyl-4-naphthalen-1-yl-4-propan-2-yloctan-1-amine|CCCC(=N)C(CCCN(C)C)(c1cccc2ccccc12)C(C)C|25|338.5390000000001|5.895270000000006|27.090000000000003|2|1|0.5217391304347826|9|2|2|25|2|0.5665807648803948|0.3796580560516281|3.1667369157916543|-0.1655625430629079|0|0|False|1|1
25922|N-hydroxy-2-(4-propoxyphenyl)acetamide|CCCOc1ccc(CC(=O)NO)cc1|15|209.245|1.5233|58.56|3|2|0.3636363636363636|5|1|1|15|0|0.5707165739247035|0.3972710429936208|1.7388572946280938|-0.7440312827000467|1|0|False|1|1
25924|(4-pentoxynaphthalene-1-carboximidoyl)-dipentylazanium;chloride|CCCCCOc1ccc(C(=N)[NH+](CCCCC)CCCCC)c2ccccc12|29|397.6270000000002|5.999470000000006|37.52|2|2|0.5769230769230769|14|2|2|29|0|0.2289235602642349|0.3767241634871546|3.0972489808354045|-0.0902279972330034|0|0|False|1|1
25925|4-pentoxy-N,N-dipentylnaphthalene-1-carboximidamide|CCCCCOc1ccc(C(=N)N(CCCCC)CCCCC)c2ccccc12|29|396.6190000000002|7.416570000000008|36.32|2|1|0.5769230769230769|14|2|2|29|0|0.2048322908728964|0.362603112905556|2.3517837352376283|-0.2799834848006242|0|0|False|1|1
25926|1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine|CN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|24|313.40400000000005|5.197600000000003|28.16|3|1|0.0952380952380952|3|4|4|24|0|0.5270390120344046|0.4782383612774827|1.856102474319688|-0.9030253550429456|0|0|True|1|1
25927|N,N-dimethyl-2-(1-methylindol-3-yl)ethanamine|CN(C)CCc1cn(C)c2ccccc12|15|202.301|2.2824|8.17|2|0|0.3846153846153846|3|2|2|15|0|0.7410419257820422|0.2185624580950352|1.9681594924302883|-0.7534009177442065|1|0|False|1|1
25932|2-(2,5-dichloro-4-cyclohexylphenyl)acetic acid|O=C(O)Cc1cc(Cl)c(C2CCCCC2)cc1Cl|18|287.1859999999999|4.668200000000003|37.3|1|1|0.5|3|2|1|18|0|0.8768302278832453|0.2462833061140257|2.193057272145761|-0.2210162578048221|1|0|False|1|1
25933|4-methyl-N-[3-[3-[(4-methylphenyl)sulfonylamino]propylamino]propyl]benzenesulfonamide;hydrochloride|Cc1ccc(S(=O)(=O)NCCCNCCCNS(=O)(=O)c2ccc(C)cc2)cc1|29|439.60300000000007|1.93004|104.37|5|3|0.4|12|2|2|29|0|0.4385151970322012|0.5625824875862924|2.047499313978032|-0.8104226695485657|1|0|False|1|1
25934|4-methyl-N-[3-[3-[(4-methylphenyl)sulfonylamino]propylamino]propyl]benzenesulfonamide|Cc1ccc(S(=O)(=O)NCCCNCCCNS(=O)(=O)c2ccc(C)cc2)cc1|29|439.60300000000007|1.93004|104.37|5|3|0.4|12|2|2|29|0|0.4385151970322012|0.5625824875862924|2.047499313978032|-0.8104226695485657|1|0|False|1|1
25939|5-oxo-2-phenyloxolane-2-carboxamide|NC(=O)C1(c2ccccc2)CCC(=O)O1|15|205.213|0.7041999999999997|69.39|3|1|0.2727272727272727|2|2|1|15|2|0.7224905262142676|0.3370108248352716|3.148625200712286|0.6921464828149333|1|0|False|1|1
25940|5-oxo-2-phenyloxolane-3-carboxamide|NC(=O)C1CC(=O)OC1c1ccccc1|15|205.213|0.7760999999999993|69.39|3|1|0.2727272727272727|2|2|1|15|4|0.7250169931426508|0.337565613928057|2.926985625338835|0.8096158963784336|1|0|False|1|1
25941|N,N-diethyl-5-oxo-2-phenyloxolane-2-carboxamide|CCN(CC)C(=O)C1(c2ccccc2)CCC(=O)O1|19|261.321|2.0873|46.61|3|0|0.4666666666666667|4|2|1|19|2|0.7796132697498926|0.3245510331442302|3.1499598518894496|0.1450370931329842|1|0|False|1|1
25942|N,N-diethyl-5-oxo-2-phenyloxolane-3-carboxamide|CCN(CC)C(=O)C1CC(=O)OC1c1ccccc1|19|261.321|2.1592|46.61|3|0|0.4666666666666667|4|2|1|19|4|0.7802330484617832|0.3248905868083758|2.981092596648695|0.1668364470173262|1|0|False|1|1
25946|2-(4-methoxy-2-phenylphenyl)ethylazanium;chloride|COc1ccc(CC[NH3+])c(-c2ccccc2)c1|17|228.31500000000003|2.1466000000000003|36.870000000000005|1|1|0.2|4|2|2|17|0|0.8549557385714225|0.3383797367566279|2.3372304750901645|0.0302577228078588|1|0|False|1|1
25947|2-(4-methoxy-2-phenylphenyl)ethanamine|COc1ccc(CCN)c(-c2ccccc2)c1|17|227.30700000000004|2.8634000000000013|35.25|2|1|0.2|4|2|2|17|0|0.8713036479143828|0.4038547131239109|1.6797303181042924|0.205700624240653|1|0|False|1|1
25950|(3-chlorophenyl)-(4-methylphenyl)methanone|Cc1ccc(C(=O)c2cccc(Cl)c2)cc1|16|230.694|3.879420000000003|17.07|1|0|0.0714285714285714|2|2|2|16|0|0.7159572957157853|0.212402233669811|1.428056167656024|-1.106216542989506|1|0|False|1|1
25957|1-[1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]ethanone|CCOc1ccc(Cc2nc3cc(C(C)=O)ccc3n2CCN(CC)CC)cc1|29|393.5310000000002|4.570200000000004|47.36|5|0|0.4166666666666667|10|3|3|29|0|0.4735096935630157|0.5569200173356076|2.220224583810156|-1.592593462303931|1|0|False|1|1
25961|2-[2-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid|O=C(O)COc1ccccc1C=NNC(=O)c1ccncc1|22|299.286|1.3089000000000002|100.88|5|2|0.0666666666666666|6|2|2|22|0|0.6183706524260073|0.7469241414793736|2.021307972571373|-1.7124757895791232|1|0|False|1|1
25966|4-tetradecan-2-ylbenzenesulfonic acid|CCCCCCCCCCCCC(C)c1ccc(S(=O)(=O)O)cc1|24|354.55600000000004|6.347800000000007|54.370000000000005|2|1|0.7|13|1|1|24|2|0.3316189697292898|0.2785697840903933|2.455343222785382|0.0496047473200958|0|0|False|1|1
25968|1-(2-chloro-5-oxophenothiazin-10-yl)-3-(dimethylamino)propan-1-one|CN(C)CCC(=O)N1c2ccccc2S(=O)c2ccc(Cl)cc21|23|348.8550000000001|3.4365000000000023|40.620000000000005|3|0|0.2352941176470588|3|3|2|23|2|0.8527704176058742|0.465366353609526|3.131001497739347|-1.1083222492354738|1|0|False|1|1
25969|4-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid|O=C(O)c1cnccc1Nc1cccc(C(F)(F)F)c1|20|282.221|3.542200000000001|62.22|3|2|0.0769230769230769|3|2|2|20|0|0.9034245288795608|0.5805291809640117|2.0556576135732545|-1.3654752273335102|1|0|False|1|1
25972|4-hydroxy-3,5-di(propan-2-yl)benzoic acid|CC(C)c1cc(C(=O)O)cc(C(C)C)c1O|16|222.284|3.3372000000000024|57.53|2|2|0.4615384615384615|3|1|1|16|0|0.8242064371381896|0.3096965186908534|2.2042617961738475|0.5311442111002561|1|0|False|1|1
25976|1-(2,2-diphenylacetyl)oxypentan-2-yl-diethylazanium;chloride|CCCC(COC(=O)C(c1ccccc1)c1ccccc1)[NH+](CC)CC|26|354.5140000000001|3.4551000000000016|30.74|2|1|0.4347826086956521|10|2|2|26|2|0.6626011384942877|0.3543387609890982|3.4702350551855146|-0.1697541627542911|1|0|False|1|1
25983|phenyl-(4-piperidin-1-ium-1-ylcyclohexyl)methanone;chloride|O=C(c1ccccc1)C1CCC([NH+]2CCCCC2)CC1|20|272.412|2.496900000000001|21.51|1|1|0.6111111111111112|3|3|1|20|0|0.8389001274065042|0.2109940962252219|3.4281053651437183|-0.28833356493666|1|0|False|1|1
25984|phenyl-(4-piperidin-1-ylcyclohexyl)methanone|O=C(c1ccccc1)C1CCC(N2CCCCC2)CC1|20|271.40399999999994|3.9140000000000033|20.31|2|0|0.6111111111111112|3|3|1|20|0|0.7767512600253992|0.2111864849424936|1.8733230965648424|-0.7136895983774099|1|0|False|1|1
25985|N-(2-methyl-1-phenyl-2-piperidin-1-ium-1-ylpropylidene)-2-phenylacetamide;chloride|CC(C)(C(=NC(=O)Cc1ccccc1)c1ccccc1)[NH+]1CCCCC1|26|349.4980000000002|3.0924000000000014|33.87|1|1|0.391304347826087|5|3|2|26|0|0.8271390070111035|0.3892958158160756|3.2829384125405845|-0.3931450948123037|1|0|False|1|1
25986|N-(2-methyl-1-phenyl-2-piperidin-1-ylpropylidene)-2-phenylacetamide|CC(C)(C(=NC(=O)Cc1ccccc1)c1ccccc1)N1CCCCC1|26|348.49000000000024|4.509500000000004|32.67|2|0|0.391304347826087|5|3|2|26|0|0.7448816611299652|0.3893451362990823|2.4113451817713525|-0.6916057547014577|1|0|False|1|1
25987|3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methylsulfanyl-1,3,4-thiadiazol-2-one|COP(=S)(OC)SCn1nc(SC)sc1=O|16|318.40700000000004|2.2347|53.35|9|0|0.6666666666666666|6|1|1|16|0|0.5886902917311252|0.2849157364194444|3.915287652450301|-1.0210753022481625|1|0|False|1|1
26008|11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one|CN(C)CCCN1c2ccccc2NC(=O)c2ccccc21|22|295.386|3.342100000000001|35.58|3|1|0.2777777777777778|4|3|2|22|0|0.9393781699301254|0.5356369112272087|2.066426653890053|-0.7227976292758045|1|0|False|1|1
26009|2-[(4-chlorobenzoyl)amino]acetic acid|O=C(O)CNC(=O)c1ccc(Cl)cc1|14|213.62|1.1544|66.4|2|2|0.1111111111111111|3|1|1|14|0|0.7918409069840999|0.30497028651329|1.4437639865018532|-1.0621834296682855|1|0|False|1|1
26022|3-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one;dihydrochloride|CN1CCN(CCCn2c(=O)oc3ccccc32)CC1|20|275.3520000000001|1.231999999999999|41.620000000000005|5|0|0.5333333333333333|4|3|2|20|0|0.8414723411081503|0.5357606386045389|2.052317652155363|-1.6136920321861403|1|0|False|1|1
26023|3-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one|CN1CCN(CCCn2c(=O)oc3ccccc32)CC1|20|275.3520000000001|1.231999999999999|41.620000000000005|5|0|0.5333333333333333|4|3|2|20|0|0.8414723411081503|0.5357606386045389|2.052317652155363|-1.6136920321861403|1|0|False|1|1
26025|2-(4-ethoxyphenyl)sulfanyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium;2,4,6-trinitrophenolate|CCOc1ccc(Sc2[nH]c3ccccc3[n+]2CC[NH+]2CCCC2)cc1|26|369.5340000000003|2.684|33.34|2|2|0.3809523809523809|7|4|3|26|0|0.628002038452651|0.5284617476255252|3.735135982970154|-0.6159188389921616|1|0|False|1|1
26026|2-(4-ethoxyphenyl)sulfanyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-3-ium|CCOc1ccc(Sc2[nH]c3ccccc3[n+]2CCN2CCCC2)cc1|26|368.5260000000003|4.101100000000003|32.14|3|1|0.3809523809523809|7|4|3|26|0|0.6373391203266026|0.6380055974628509|2.6626272916614635|-1.036514499422277|1|0|False|1|1
26027|2-(4-ethoxyphenyl)sulfanyl-1-(2-piperidin-1-ylethyl)benzimidazole|CCOc1ccc(Sc2nc3ccccc3n2CCN2CCCCC2)cc1|27|381.5450000000003|5.072100000000004|30.29|5|0|0.4090909090909091|7|4|3|27|0|0.5713856979339852|0.6420881632548942|2.11176000029956|-1.8343979959085928|0|0|False|1|1
26028|N-(2-amino-1-methylsulfanyl-2-oxoethyl)benzamide|CSC(NC(=O)c1ccccc1)C(N)=O|15|224.285|0.5908000000000002|72.19|3|2|0.2|4|1|1|15|2|0.7351872978361217|0.3963310406838186|2.722823806984064|-0.6937419486076865|1|0|False|1|1
26034|2-(3,4-dihydroxyphenyl)-3-hydroxy-5,7-dimethoxychromen-4-one|COc1cc(OC)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1|24|330.2920000000001|2.594000000000001|109.36|7|3|0.1176470588235294|3|3|3|24|0|0.6331778325788227|0.5871900833227409|2.4083698669270817|1.3084696627803545|1|0|True|1|1
26035|1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2|23|326.465|4.442000000000005|23.550000000000004|4|0|0.3157894736842105|4|3|2|23|2|0.7749780480949613|0.4904277175455473|2.798721930431654|-1.0722532034491044|1|0|False|1|1
26071|1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-yl-1-phenylbutan-2-one;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate|O=C(c1ccccc1)c1cccn1C(C(=O)CC[NH+]1CCOCC1)c1ccccc1|30|403.5020000000002|2.1827999999999994|52.74|4|1|0.28|8|4|3|30|2|0.5868682980218094|0.8225324925486811|3.859895110650556|-0.6203636165807663|1|0|False|1|1
26072|1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-yl-1-phenylbutan-2-one|O=C(c1ccccc1)c1cccn1C(C(=O)CCN1CCOCC1)c1ccccc1|30|402.4940000000002|3.5999000000000025|51.540000000000006|5|0|0.28|8|4|3|30|2|0.5404606313421834|0.71934490103487|2.8977038519092986|-1.0749507015135005|1|0|False|1|1
26078|dipotassium;4-[4-(4-sulfonatophenyl)hexan-3-yl]benzenesulfonate|CCC(c1ccc(S(=O)(=O)[O-])cc1)C(CC)c1ccc(S(=O)(=O)[O-])cc1|26|396.4860000000001|3.1822000000000026|114.4|6|0|0.3333333333333333|7|2|2|26|4|0.6639815241766052|0.6283248409309306|3.652037703872944|-0.2757385950413769|1|0|False|1|1
26079|4-[4-(4-sulfophenyl)hexan-3-yl]benzenesulfonic acid|CCC(c1ccc(S(=O)(=O)O)cc1)C(CC)c1ccc(S(=O)(=O)O)cc1|26|398.50200000000007|3.8674000000000026|108.74|4|2|0.3333333333333333|7|2|2|26|4|0.685476066849615|0.7969492219282287|3.001628473103712|-0.1951950645476846|1|0|False|1|1
26081|N,N-diethyl-2-[(3,4,5-trimethoxyphenyl)methoxy]ethanamine|CCN(CC)CCOCc1cc(OC)c(OC)c(OC)c1|21|297.395|2.5708|40.16|5|0|0.625|10|1|1|21|0|0.6207919427683892|0.3113629299678173|2.0373651058433104|-0.6281375752830287|1|0|False|1|1
26084|N,N-dimethyl-2-[(3,4,5-trimethoxyphenyl)methoxy]ethanamine|COc1cc(COCCN(C)C)cc(OC)c1OC|19|269.341|1.7906|40.16|5|0|0.5714285714285714|8|1|1|19|0|0.6729105746150386|0.3763715798255898|1.9631965766606123|-0.3920719912934525|1|0|False|1|1
26088|2-[1-(2-ethylphenyl)-2-methylcyclohexyl]oxy-N,N-dimethylethanamine|CCc1ccccc1C1(OCCN(C)C)CCCCC1C|21|289.463|4.232600000000004|12.47|2|0|0.6842105263157895|6|2|1|21|4|0.7767025860483409|0.211331783635225|3.3740514072799943|0.2362442016495333|1|0|False|1|1
26092|5-(dimethylamino)-2-ethyl-2-naphthalen-1-ylpentanenitrile|CCC(C#N)(CCCN(C)C)c1cccc2ccccc12|21|280.415|4.352980000000004|27.03|2|0|0.4210526315789473|6|2|2|21|2|0.7861154079671613|0.3498695088366541|2.8265279169056363|-0.5980952369402952|1|0|False|1|1
26094|2-N,2-N,4-N-triethyl-6-methoxy-1,3,5-triazine-2,4-diamine|CCNc1nc(OC)nc(N(CC)CC)n1|16|225.296|1.1582|63.17000000000001|6|1|0.7|6|1|1|16|0|0.7834523647399436|0.4551447133571916|2.501091482341339|-1.5309327438850435|1|0|False|1|1
26098|5-(dimethylamino)-9-methyl-2-propylpyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione|CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O|22|300.3620000000001|2.06422|56.220000000000006|4|0|0.4375|2|3|1|22|2|0.7856488020836657|0.3610201610488527|3.5377295050291924|-0.3242777786822909|1|0|True|1|1
26099|7-chloro-1-[3-(dimethylamino)propyl]-5H-4,1-benzothiazepin-2-one|CN(C)CCCN1C(=O)CSCc2cc(Cl)ccc21|19|298.839|2.871500000000001|23.55|3|0|0.5|4|2|1|19|0|0.8538371468902544|0.2884862070588659|2.448158667762544|-1.6541871343725425|1|0|False|1|1
26105|1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol|COCC(O)Cn1ccnc1[N+](=O)[O-]|14|201.182|-0.2014|90.42|6|1|0.5714285714285714|5|1|1|14|2|0.5258044389151287|0.4291588988227408|3.1211796080285|-0.8471519773960692|1|0|False|1|1
26109|5-butyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O|19|260.293|1.4805999999999997|75.27000000000001|3|2|0.3571428571428571|4|2|1|19|0|0.8050869569364394|0.4205158329615415|2.414721512465011|0.0704429536420684|1|0|False|1|1
26113|2-[[2,6-bis(oxiran-2-ylmethyl)phenoxy]methyl]oxirane|c1cc(CC2CO2)c(OCC2CO2)c(CC2CO2)c1|19|262.3049999999999|1.3468|46.82|4|0|0.6|7|4|1|19|6|0.6958355521397636|0.3845238065104771|3.6595217520299|0.3081691813931841|1|0|False|1|1
26114|2-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylsulfanylbutanamide;(2R,3R)-2,3-dihydroxybutanedioic acid|COc1ccc2[nH]cc(CCNC(=O)C(N)CCSC)c2c1|22|321.446|1.9156|80.14|4|3|0.4375|8|2|2|22|2|0.693752700988853|0.6696628160364868|2.6510375943592166|-0.4605065397694953|1|0|False|1|1
26115|2-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methylsulfanylbutanamide|COc1ccc2[nH]cc(CCNC(=O)C(N)CCSC)c2c1|22|321.446|1.9156|80.14|4|3|0.4375|8|2|2|22|2|0.693752700988853|0.6696628160364868|2.6510375943592166|-0.4605065397694953|1|0|False|1|1
26132|1-(2,3,4-trichlorophenyl)ethanone|CC(=O)c1ccc(Cl)c(Cl)c1Cl|12|223.486|3.849400000000001|17.07|1|0|0.125|1|1|1|12|0|0.5219835155704365|0.138875535598107|2.0143802710852565|-0.7629760027034584|1|0|False|1|1
26138|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol|OCCNCC(O)C1COc2ccccc2O1|17|239.271|-0.2308000000000001|70.95|5|3|0.5|5|2|1|17|4|0.619102190876616|0.4409665862224972|3.1534991511698216|0.6992201477581705|1|0|False|1|1
26139|3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol|OCCCNCC(O)C1COc2ccccc2O1|18|253.298|0.1592999999999997|70.95|5|3|0.5384615384615384|6|2|1|18|4|0.6299632680134969|0.4554691186575607|3.138685388148133|0.6400102920987945|1|0|False|1|1
26140|1-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-2-ol|CC(O)CNCC(O)C1COc2ccccc2O1|18|253.298|0.1576999999999999|70.95|5|3|0.5384615384615384|5|2|1|18|6|0.6969610093494343|0.4516343965756615|3.4002288076496363|0.6644134324940889|1|0|False|1|1
26141|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-methoxyethylamino)ethanol|COCCNCC(O)C1COc2ccccc2O1|18|253.298|0.4232999999999994|59.95|5|2|0.5384615384615384|6|2|1|18|4|0.7196951212409237|0.4952940052934769|3.088144263887778|0.2848087480146166|1|0|False|1|1
26142|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[2-methoxyethyl(methyl)amino]ethanol|COCCN(C)CC(O)C1COc2ccccc2O1|19|267.325|0.7654999999999996|51.16000000000001|5|1|0.5714285714285714|6|2|1|19|4|0.8246534472099296|0.4834870454196163|3.192373244931229|-0.2738523779354684|1|0|False|1|1
26143|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[3-methoxypropyl(methyl)amino]ethanol|COCCCN(C)CC(O)C1COc2ccccc2O1|20|281.3520000000001|1.1555999999999993|51.16000000000001|5|1|0.6|7|2|1|20|4|0.7600268121791852|0.4941443226038114|3.196774374800848|-0.1375020326823449|1|0|False|1|1
26144|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[4-methoxybutyl(methyl)amino]ethanol|COCCCCN(C)CC(O)C1COc2ccccc2O1|21|295.3790000000001|1.5457|51.16000000000001|5|1|0.625|8|2|1|21|4|0.7374466339183225|0.4888945241004591|3.1867768961978555|-0.1248203487205524|1|0|False|1|1
26145|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(4-methoxybutylamino)propan-1-ol|COCCCCNC(C)C(O)C1COc2ccccc2O1|21|295.379|1.592|59.95|5|2|0.625|8|2|1|21|6|0.7133262440012099|0.5129977982220503|3.439661300732425|0.2311730472627857|1|0|False|1|1
26146|2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(2-methoxyethylamino)propan-2-ol|COCCNCC(C)(O)C1COc2ccccc2O1|19|267.325|0.8134000000000002|59.95|5|2|0.5714285714285714|6|2|1|19|4|0.7470935236050651|0.5074330878183838|3.361927091085075|0.5944599480231106|1|0|False|1|1
26147|2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(4-methoxybutylamino)propan-2-ol|COCCCCNCC(C)(O)C1COc2ccccc2O1|21|295.3790000000001|1.5935999999999997|59.95|5|2|0.625|8|2|1|21|4|0.7133511743189408|0.513013159784608|3.3312961269670875|0.6352619167307525|1|0|False|1|1
26148|2-(2-methoxyethylamino)-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanol|COCCNCC(O)C1Oc2ccccc2OC1C|19|267.325|0.8117999999999993|59.95|5|2|0.5714285714285714|6|2|1|19|6|0.7470387334520147|0.5074146676379839|3.4635781622863115|0.3594348625726368|1|0|False|1|1
26149|2-(3-methoxypropylamino)-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanol|COCCCNCC(O)C1Oc2ccccc2OC1C|20|281.35200000000003|1.2019|59.95|5|2|0.6|7|2|1|20|6|0.7355378682011322|0.51856300538739|3.4534749736674017|0.412953433069125|1|0|False|1|1
26150|2-(4-methoxybutylamino)-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanol|COCCCCNCC(O)C1Oc2ccccc2OC1C|21|295.3790000000001|1.592|59.95|5|2|0.625|8|2|1|21|6|0.7133262440012099|0.5129977982220503|3.440081300732426|0.4226201727517523|1|0|False|1|1
26152|3,3-diphenylpropyl(1-phenylpropyl)azanium;chloride|CCC([NH2+]CCC(c1ccccc1)c1ccccc1)c1ccccc1|25|330.49500000000006|4.923300000000004|16.61|0|1|0.25|8|3|3|25|2|0.6033536619485329|0.315258013259903|3.077818548260243|-0.1238561966735559|1|0|False|1|1
26153|3,3-diphenyl-N-(1-phenylpropyl)propan-1-amine|CCC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1|25|329.4870000000001|5.949500000000006|12.03|1|1|0.25|8|3|3|25|2|0.5382836490670091|0.3250480906465499|2.2684360118777054|-0.3988636976940081|0|0|False|1|1
26154|3,3-diphenylpropyl(1-phenylethyl)azanium;chloride|CC([NH2+]CCC(c1ccccc1)c1ccccc1)c1ccccc1|24|316.468|4.533200000000004|16.61|0|1|0.217391304347826|7|3|3|24|2|0.6591761109537955|0.3214301190367104|2.9678446506406875|-0.12822455009885|1|0|False|1|1
26155|2-(3,4-dichlorophenyl)-1,1-dimethylguanidine|CN(C)C(N)=Nc1ccc(Cl)c(Cl)c1|14|232.114|2.5012000000000008|41.62|1|1|0.2222222222222222|1|1|1|14|0|0.5965845064695072|0.2037368674638385|2.429116760328313|-1.4050994137436714|1|0|False|1|1
26160|2-(pyridin-2-ylmethylidene)-3,4-dihydronaphthalen-1-one|O=C1C(=Cc2ccccn2)CCc2ccccc21|18|235.286|3.294100000000002|29.96|2|0|0.125|1|3|2|18|0|0.7097881601750337|0.2692456013859124|2.176436035571013|-0.8215479825405556|1|0|False|1|1
26161|2-(pyridin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one|O=C1C(=Cc2cccnc2)CCc2ccccc21|18|235.286|3.294100000000002|29.96|2|0|0.125|1|3|2|18|0|0.7097881601750337|0.2692456013859124|2.1248160065434387|-0.6837944584892556|1|0|False|1|1
26162|N-[2-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide|CC(C)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1|19|288.369|0.7950999999999999|98.66|5|4|0.5|6|1|1|19|2|0.5802550689237785|0.3653603139785554|2.737693860597723|-0.6295622209436157|1|0|False|1|1
26166|dibutyl(3,3-diphenylpropyl)azanium;chloride|CCCC[NH+](CCCC)CCC(c1ccccc1)c1ccccc1|24|324.53200000000004|4.693700000000004|4.44|0|1|0.4782608695652174|11|2|2|24|0|0.6112378668782207|0.3031102935758821|2.9971481886054026|-0.0408279308215375|1|0|False|1|1
26167|N-butyl-N-(3,3-diphenylpropyl)butan-1-amine|CCCCN(CCCC)CCC(c1ccccc1)c1ccccc1|24|323.524|6.110800000000007|3.24|1|0|0.4782608695652174|11|2|2|24|0|0.4819380717249454|0.2810644434310685|1.9337042325614464|-0.548967199120329|0|0|False|1|1
26168|diethyl-[2-(N-phenoxycarbonylanilino)ethyl]azanium;chloride|CC[NH+](CC)CCN(C(=O)Oc1ccccc1)c1ccccc1|23|313.42100000000005|2.6167000000000007|33.980000000000004|2|1|0.3157894736842105|7|2|2|23|0|0.8524227609618765|0.4515702062630323|2.9761418708759315|-0.6921950822422956|1|0|False|1|1
26170|2-(4-chlorophenyl)sulfanylethyl-diethylazanium;chloride|CC[NH+](CC)CCSc1ccc(Cl)cc1|15|244.811|2.3568|4.44|1|1|0.5|6|1|1|15|0|0.7532346596105385|0.2911609300186671|3.4571287231995207|-1.1304836386265933|1|0|False|1|1
26171|2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine|CCN(CC)CCSc1ccc(Cl)cc1|15|243.80300000000005|3.773900000000003|3.24|2|0|0.5|6|1|1|15|0|0.7000827406599097|0.2954258536054164|1.93792872319952|-1.8867111002219268|1|0|False|1|1
26172|2-[[2-[bis(2-hydroxyethyl)amino]-4-piperidin-1-ylpyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol|OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)ncc2n1|30|421.5020000000002|-1.0078999999999978|142.2|11|4|0.6842105263157895|11|3|2|30|0|0.3544406370113805|0.1982974174346543|3.0436625837220905|-0.8105325304638069|0|0|False|1|1
26175|1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine|COc1cc(CC(C)N)cc2c1OCO2|15|209.245|1.3136|53.71000000000001|4|1|0.4545454545454545|3|2|1|15|2|0.8151685957975968|0.4121609627479008|2.646115310602396|0.7866050024752801|1|0|False|1|1
26189|1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol;chloride|CC(NCc1ccc[nH+]c1)C(O)c1ccccc1|18|243.33|1.7124|46.400000000000006|2|2|0.2666666666666666|5|2|2|18|4|0.8395375013901117|0.450809939212172|3.8621575774972463|0.0619876134830111|1|0|False|1|1
26190|1-phenyl-2-(pyridin-3-ylmethylamino)propan-1-ol|CC(NCc1cccnc1)C(O)c1ccccc1|18|242.32200000000003|2.2933000000000003|45.150000000000006|3|2|0.2666666666666666|5|2|2|18|4|0.8452672367600946|0.5530397173436987|2.597817340810856|-0.7544876965127666|1|0|False|1|1
26191|(1-hydroxy-1-phenylpropan-2-yl)-(pyridin-4-ylmethyl)azanium;chloride|CC([NH2+]Cc1ccncc1)C(O)c1ccccc1|18|243.33|1.2670999999999992|49.73|2|2|0.2666666666666666|5|2|2|18|4|0.8305260956796201|0.4548133826439354|3.650290121875944|-0.1608567314540111|1|0|False|1|1
26192|1-phenyl-2-(pyridin-4-ylmethylamino)propan-1-ol|CC(NCc1ccncc1)C(O)c1ccccc1|18|242.32200000000003|2.2933000000000003|45.150000000000006|3|2|0.2666666666666666|5|2|2|18|4|0.8452672367600946|0.5530397173436987|2.61922296211263|-0.5195109184552|1|0|False|1|1
26199|(1,1,2,2-tetrachloro-2-phenylethyl)benzene|ClC(Cl)(c1ccccc1)C(Cl)(Cl)c1ccccc1|18|320.046|5.647600000000002|0.0|0|0|0.1428571428571428|3|2|2|18|0|0.6413792407156584|0.311864103512611|2.2268789756435954|-0.2824979662126722|0|0|False|1|1
26200|2-chloro-4-phenyl-6-(trichloromethyl)-1,3,5-triazine|Clc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|17|308.983|4.0187|38.67|3|0|0.1|1|2|2|17|0|0.7468993181804825|0.3809843345316471|2.4035634721842563|-0.9692592549754177|1|0|False|1|1
26201|2-chloro-4-ethyl-6-phenyl-1,3,5-triazine|CCc1nc(Cl)nc(-c2ccccc2)n1|15|219.67500000000004|2.7544000000000004|38.67|3|0|0.1818181818181818|2|2|2|15|0|0.7797755625692682|0.369770521442727|2.007324174260088|-1.4370412431585264|1|0|False|1|1
26203|2-chloro-4-methylsulfanyl-6-phenyl-1,3,5-triazine|CSc1nc(Cl)nc(-c2ccccc2)n1|15|237.71500000000003|2.913900000000001|38.67|4|0|0.1|2|2|2|15|0|0.7532401179943147|0.4382035528867112|2.071563888034687|-1.5220136234335266|1|0|False|1|1
26205|(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl-dimethylazanium;chloride|COc1ccc2c(c1)c(C[NH+](C)C)c(C)n2-c1ccccc1|22|295.406|2.5920200000000007|18.6|2|1|0.2631578947368421|4|3|3|22|0|0.7834961140133592|0.4117713335870442|2.836449659916285|-0.6827357613992407|1|0|False|1|1
26206|1-(5-methoxy-2-methyl-1-phenylindol-3-yl)-N,N-dimethylmethanamine|COc1ccc2c(c1)c(CN(C)C)c(C)n2-c1ccccc1|22|294.398|4.009120000000003|17.4|3|0|0.2631578947368421|4|3|3|22|0|0.7231432434007576|0.4203703982738118|2.063490354705367|-0.9917361992714678|1|0|False|1|1
26207|[5-methoxy-2-methyl-1-(2-methylphenyl)indol-3-yl]methyl-dimethylazanium;chloride|COc1ccc2c(c1)c(C[NH+](C)C)c(C)n2-c1ccccc1C|23|309.43300000000005|2.900440000000001|18.6|2|1|0.3|4|3|3|23|0|0.7848017541156356|0.4191667388339378|2.9169092441276803|-0.6905960946451868|1|0|False|1|1
26208|1-[5-methoxy-2-methyl-1-(2-methylphenyl)indol-3-yl]-N,N-dimethylmethanamine|COc1ccc2c(c1)c(CN(C)C)c(C)n2-c1ccccc1C|23|308.425|4.317540000000004|17.4|3|0|0.3|4|3|3|23|0|0.714043757150522|0.4269333320513765|2.1681049172046034|-0.9861617308707954|1|0|False|1|1
26209|[5-methoxy-1-(4-methoxyphenyl)-2-methylindol-3-yl]methyl-dimethylazanium;chloride|COc1ccc(-n2c(C)c(C[NH+](C)C)c3cc(OC)ccc32)cc1|24|325.432|2.60062|27.83|3|1|0.3|5|3|3|24|0|0.7808148812981153|0.5832919520888944|2.8273044457810617|-0.5844268967835123|1|0|False|1|1
26210|1-[5-methoxy-1-(4-methoxyphenyl)-2-methylindol-3-yl]-N,N-dimethylmethanamine|COc1ccc(-n2c(C)c(CN(C)C)c3cc(OC)ccc32)cc1|24|324.42400000000004|4.017720000000003|26.63|4|0|0.3|5|3|3|24|0|0.7090703530766966|0.5664890854762903|2.112028670809765|-0.8676772981663873|1|0|False|1|1
26215|but-2-enedioic acid;N-(1-piperidin-1-ylpropan-2-yl)-N-pyridin-2-ylpropanamide|CCC(=O)N(c1ccccn1)C(C)CN1CCCCC1|20|275.396|2.6990000000000007|36.440000000000005|3|0|0.625|5|2|1|20|2|0.8287328644039014|0.3193553687562591|2.81746502015695|-1.38087983207602|1|0|False|1|1
26216|N-(1-piperidin-1-ylpropan-2-yl)-N-pyridin-2-ylpropanamide|CCC(=O)N(c1ccccn1)C(C)CN1CCCCC1|20|275.396|2.6990000000000007|36.440000000000005|3|0|0.625|5|2|1|20|2|0.8287328644039014|0.3193553687562591|2.81746502015695|-1.38087983207602|1|0|False|1|1
26219|1-benzoyl-2H-quinoline-2-carbonitrile|N#CC1C=Cc2ccccc2N1C(=O)c1ccccc1|20|260.296|3.2523800000000014|44.1|2|0|0.0588235294117647|1|3|2|20|2|0.7895839560836984|0.3048142241253844|2.8330435347458103|-0.4037022819607599|1|0|False|1|1
26220|N-(5-amino-2-octoxyphenyl)acetamide|CCCCCCCCOc1ccc(N)cc1NC(C)=O|20|278.3960000000001|3.9665000000000017|64.35|3|2|0.5625|9|1|1|20|0|0.5304448446533301|0.3850049248281421|1.864324311874956|-0.711004694889995|1|0|False|1|1
26221|5-amino-2-octoxybenzonitrile|CCCCCCCCOc1ccc(N)cc1C#N|18|246.354|3.879780000000002|59.04|3|1|0.5333333333333333|8|1|1|18|0|0.5590548050396414|0.4069656020942116|1.974871534589198|-0.6355144053476666|1|0|False|1|1
26222|(3-acetyl-4-octoxyphenyl)azanium;chloride|CCCCCCCCOc1ccc([NH3+])cc1C(C)=O|19|264.389|3.501900000000001|53.940000000000005|2|1|0.5625|9|1|1|19|0|0.5479460531745154|0.2949018008119736|2.6303296401863463|-0.1549098040614157|1|0|False|1|1
26223|1-(5-amino-2-octoxyphenyl)ethanone|CCCCCCCCOc1ccc(N)cc1C(C)=O|19|263.38100000000003|4.210700000000003|52.32|3|1|0.5625|9|1|1|19|0|0.4122662564608111|0.3592846909376159|1.86900540216022|-0.2083664403350157|1|0|False|1|1
26226|4-[2-(cyclopentylamino)-1-hydroxyethyl]benzene-1,2-diol|Oc1ccc(C(O)CNC2CCCC2)cc1O|17|237.29899999999995|1.6634|72.72|4|4|0.5384615384615384|4|2|1|17|2|0.6009675416738212|0.3361694310215511|2.584700421990684|0.4530212119124764|1|0|True|1|1
26227|4-[2-(cyclopentylamino)-1-hydroxybutyl]benzene-1,2-diol|CCC(NC1CCCC1)C(O)c1ccc(O)c(O)c1|19|265.353|2.442000000000001|72.72|4|4|0.6|5|2|1|19|4|0.6170378077392078|0.3592808519675713|3.1104104486080555|0.486766213077242|1|0|True|1|1
26230|2,4-dichloro-6-ethylsulfanyl-1,3,5-triazine|CCSc1nc(Cl)nc(Cl)n1|11|210.089|2.2904|38.67|4|0|0.4|2|1|1|11|0|0.701651882775683|0.2994144707020567|2.598428028604923|-1.6022155349406997|1|0|False|1|1
26232|2,4-dichloro-6-(4-methylphenyl)sulfanyl-1,3,5-triazine|Cc1ccc(Sc2nc(Cl)nc(Cl)n2)cc1|16|272.16|3.638020000000002|38.67|4|0|0.1|2|2|2|16|0|0.8362050807841666|0.456521084329209|2.269859244579102|-1.2571835477054316|1|0|False|1|1
26236|3-methoxy-4-nonoxyaniline|CCCCCCCCCOc1ccc(N)cc1OC|19|265.397|4.406800000000003|44.48|3|1|0.625|10|1|1|19|0|0.503270612336319|0.3088176081749774|1.7493079178834918|-0.1343180469006842|1|0|False|1|1
26237|5-amino-2-butoxybenzoic acid|CCCCOc1ccc(N)cc1C(=O)O|15|209.24499999999995|2.1459|72.55|3|2|0.3636363636363636|5|1|1|15|0|0.5753060516621751|0.4125585504081238|1.7666749574530716|-0.3679169747996466|1|0|False|1|1
26238|5-amino-2-pentoxybenzoic acid|CCCCCOc1ccc(N)cc1C(=O)O|16|223.272|2.5360000000000005|72.55|3|2|0.4166666666666667|6|1|1|16|0|0.5738423191667026|0.42413733653116|1.773406866956723|-0.2521941393075875|1|0|False|1|1
26239|5-amino-2-heptoxybenzoic acid|CCCCCCCOc1ccc(N)cc1C(=O)O|18|251.326|3.3162000000000003|72.55|3|2|0.5|8|1|1|18|0|0.5488503074518554|0.4242830291948449|1.811443425991916|-0.1649273079667444|1|0|False|1|1
26240|5-amino-2-octoxybenzoic acid|CCCCCCCCOc1ccc(N)cc1C(=O)O|19|265.353|3.7063000000000015|72.55|3|2|0.5333333333333333|9|1|1|19|0|0.5271148191498424|0.3836264675960433|1.8323784065143585|-0.1562469233369157|1|0|False|1|1
26241|5-amino-2-nonoxybenzoic acid|CCCCCCCCCOc1ccc(N)cc1C(=O)O|20|279.38|4.096400000000002|72.55|3|2|0.5625|10|1|1|20|0|0.4993977579571671|0.3482170957130618|1.854374861325504|-0.14843457717007|1|0|False|1|1
26242|5-amino-2-decoxybenzoic acid|CCCCCCCCCCOc1ccc(N)cc1C(=O)O|21|293.40700000000004|4.486500000000003|72.55|3|2|0.5882352941176471|11|1|1|21|0|0.4656129808917759|0.3428522034970511|1.8773090702366009|-0.1413662639714952|1|0|False|1|1
26243|5-amino-2-[5-(1,3-dioxoisoindol-2-yl)pentoxy]benzoic acid|Nc1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C(=O)O)c1|27|368.3890000000001|2.8123000000000005|109.93|5|2|0.25|8|3|2|27|0|0.4211249100778663|0.7737135485550264|2.060882034712515|-0.6442108677210221|1|0|False|1|1
26244|[3-(carboxymethylcarbamoyl)-4-octoxyphenyl]azanium;chloride|CCCCCCCCOc1ccc([NH3+])cc1C(=O)NCC(=O)O|23|323.41300000000007|2.1137|103.27|3|3|0.5294117647058824|11|1|1|23|0|0.5425648652849305|0.3057367969487538|2.605225830666141|-0.437486656093313|1|0|False|1|1
26245|2-[(5-amino-2-octoxybenzoyl)amino]acetic acid|CCCCCCCCOc1ccc(N)cc1C(=O)NCC(=O)O|23|322.4050000000001|2.8225000000000007|101.65|4|3|0.5294117647058824|11|1|1|23|0|0.4293518711924806|0.3588302527247768|1.9747541960507569|-0.4816464860584609|1|0|False|1|1
26246|3-chloro-4-octoxyaniline|CCCCCCCCOc1ccc(N)cc1Cl|17|255.789|4.661500000000004|35.25|2|1|0.5714285714285714|8|1|1|17|0|0.541569934731903|0.2957859999619703|1.7632127356867109|-0.5537810460237059|1|0|False|1|1
26247|1,5-dichloro-3-fluoro-2-(4-nitrophenoxy)benzene|O=[N+]([O-])c1ccc(Oc2c(F)cc(Cl)cc2Cl)cc1|19|302.088|4.833000000000001|52.370000000000005|3|0|0.0|3|2|2|19|0|0.6022586604051144|0.4746720554981822|1.9703619612759944|-1.5867342635585264|1|0|False|1|1
26248|4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid|CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O|27|368.2970000000001|2.0108|124.04000000000002|7|1|0.1052631578947368|3|3|2|27|0|0.5498381537815612|0.5779729901443122|2.3757822315956627|0.7412847139660408|1|0|True|1|1
26249|2,4-dinitro-N-[4-(trifluoromethyl)phenyl]aniline|O=[N+]([O-])c1ccc(Nc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1|23|327.218|4.265400000000001|98.31|5|1|0.0769230769230769|4|2|2|23|0|0.6678054595270819|0.7600125005153279|2.0583243883584483|-1.6887293868150874|1|0|False|1|1
26258|5-[1-hydroxy-2-(propan-2-ylamino)ethyl]quinolin-8-ol|CC(C)NCC(O)c1ccc(O)c2ncccc12|18|246.31|1.9718|65.38|4|3|0.3571428571428571|4|2|2|18|2|0.7713980046397786|0.6141175148268914|2.730058189218965|-0.1081130057668999|1|0|False|1|1
26269|3-(2-chlorobenzoyl)-1,3-benzoxazol-2-one|O=C(c1ccccc1Cl)n1c(=O)oc2ccccc21|19|273.675|2.936400000000001|52.21|4|0|0.0|1|3|3|19|0|0.6848679665670091|0.5035583996930537|2.048161764037338|-1.243853050153947|1|0|False|1|1
26276|1-phenyl-2-(quinolin-2-ylmethylamino)propan-1-ol|CC(NCc1ccc2ccccc2n1)C(O)c1ccccc1|22|292.382|3.446500000000002|45.150000000000006|3|2|0.2105263157894736|5|3|3|22|4|0.7568651689350285|0.6482707923926407|2.680404950260135|-0.4825707093005727|1|0|False|1|1
26278|1-benzyl-4-phenyl-4-piperidin-1-ylpiperidine|c1ccc(CN2CCC(c3ccccc3)(N3CCCCC3)CC2)cc1|25|334.5070000000002|4.663800000000005|6.48|2|0|0.4782608695652174|4|4|2|25|0|0.8019347621548933|0.226314982189826|2.074832159253564|-0.509967998488788|1|0|False|1|1
26281|1-[3-(2-chlorophenothiazin-10-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride|NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1|33|485.09700000000015|5.138600000000006|52.81000000000001|5|1|0.5|6|5|2|33|0|0.6149027413502383|0.841132562779249|2.717130468475043|-1.1290336727076549|0|1|False|1|1
26282|1-[3-(2-chlorophenothiazin-10-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide|NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1|33|485.09700000000015|5.138600000000006|52.81000000000001|5|1|0.5|6|5|2|33|0|0.6149027413502383|0.841132562779249|2.717130468475043|-1.1290336727076549|0|1|False|1|1
26283|1-[3-(2-methylphenothiazin-10-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride|Cc1ccc2c(c1)N(CCCN1CCC(C(N)=O)(N3CCCCC3)CC1)c1ccccc1S2|33|464.6790000000003|4.793620000000003|52.81|5|1|0.5185185185185185|6|5|2|33|0|0.665927596142922|0.8387647675999172|2.70730979539812|-1.0799236284236182|1|1|False|1|1
26284|1-[3-(2-methylphenothiazin-10-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide|Cc1ccc2c(c1)N(CCCN1CCC(C(N)=O)(N3CCCCC3)CC1)c1ccccc1S2|33|464.6790000000003|4.793620000000003|52.81|5|1|0.5185185185185185|6|5|2|33|0|0.665927596142922|0.8387647675999172|2.70730979539812|-1.0799236284236182|1|1|False|1|1
26291|6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine|Clc1ccc(C2NCCNCc3ccccc32)cc1|19|272.779|3.122200000000001|24.06|2|2|0.25|1|3|2|19|2|0.8335127215723146|0.3215258980147189|2.613435805652667|-0.1700859740559526|1|0|False|1|1
26294|4-[(4-amino-3-fluorophenyl)methyl]-2-fluoroaniline|Nc1ccc(Cc2ccc(N)c(F)c2)cc1F|17|234.249|2.7200000000000006|52.04|2|2|0.0769230769230769|2|2|2|17|0|0.7848135287249928|0.39919492988158|2.0538420319223896|-0.5494972979842823|1|0|True|1|1
26295|(3-phenoxyphenyl)methanol|OCc1cccc(Oc2ccccc2)c1|15|200.237|2.9712000000000005|29.46|2|1|0.0769230769230769|3|2|2|15|0|0.8248951292816564|0.3570633212916637|1.4464824195032158|-0.1758888561816733|1|0|False|1|1
26301|4-chloro-6-phenoxy-N-phenyl-1,3,5-triazin-2-amine|Clc1nc(Nc2ccccc2)nc(Oc2ccccc2)n1|21|298.733|4.060900000000002|59.93000000000001|5|1|0.0|4|3|3|21|0|0.7867700366439462|0.8095468041623701|1.9118237693155429|-1.3057596304951335|1|0|False|1|1
26302|2-butoxy-4,6-dichloro-1,3,5-triazine|CCCCOc1nc(Cl)nc(Cl)n1|13|222.075|2.3573000000000004|47.900000000000006|4|0|0.5714285714285714|4|1|1|13|0|0.7333221545109053|0.3650274039309725|2.30453590385498|-0.7549682165583617|1|0|False|1|1
26303|2,4-dichloro-6-(4-methylphenoxy)-1,3,5-triazine|Cc1ccc(Oc2nc(Cl)nc(Cl)n2)cc1|16|256.09200000000004|3.2791200000000016|47.900000000000006|4|0|0.1|2|2|2|16|0|0.826701180902148|0.4733160217364277|2.070397706117564|-0.9836493046313683|1|0|False|1|1
26305|(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one|CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1|18|246.262|1.8674|59.67|4|1|0.3571428571428571|1|3|2|18|2|0.7802173990933166|0.5387926015517762|3.1730548046035807|1.994384905634372|1|0|False|1|1
26307|5-amino-2-hexoxybenzoic acid|CCCCCCOc1ccc(N)cc1C(=O)O|17|237.299|2.9261|72.55|3|2|0.4615384615384615|7|1|1|17|0|0.5645990588708245|0.4311404973711306|1.7917225556539762|-0.1746289143177294|1|0|False|1|1
26316|4-benzhydryl-N,N-dimethylaniline|CN(C)c1ccc(C(c2ccccc2)c2ccccc2)cc1|22|287.406|4.932800000000005|3.24|1|0|0.1428571428571428|4|3|3|22|0|0.6147655801786447|0.3889921712963785|1.698147961747214|-0.5403870669748589|1|0|False|1|1
26321|N-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]acetamide|CC(=O)Nc1ccc(O)c(CN(C)C)c1|15|208.261|1.4121999999999997|52.57|3|2|0.3636363636363636|3|1|1|15|0|0.7383940387087113|0.3580983995019179|1.9169888880346857|-0.9741211203008132|1|0|True|1|1
26324|3-ethoxy-N,N-diethyl-4-hydroxybenzamide|CCOc1cc(C(=O)N(CC)CC)ccc1O|17|237.299|2.2729000000000004|49.77|3|1|0.4615384615384615|5|1|1|17|0|0.8542814048646966|0.3939913279025002|1.832452535017815|-1.0280366892981707|1|0|False|1|1
26327|3,5-bis[[2-chloroethyl(nitroso)carbamoyl]amino]benzoic acid|O=NN(CCCl)C(=O)Nc1cc(NC(=O)N(CCCl)N=O)cc(C(=O)O)c1|27|421.1970000000002|2.8930000000000007|160.83999999999995|7|3|0.3076923076923077|9|1|1|27|0|0.3155966249314988|0.3314794263238438|3.0835008828074635|-0.5503546784123629|0|0|False|1|1
26329|3-(diethylamino)-N-phenylbutanamide|CCN(CC)C(C)CC(=O)Nc1ccccc1|17|234.343|2.7455000000000007|32.34|2|1|0.5|6|1|1|17|2|0.8205245229315759|0.2911204030473135|2.3071562321379826|-1.503131666743606|1|0|False|1|1
26337|benzyl-dimethyl-(2-phenoxyethyl)azanium;chloride|C[N+](C)(CCOc1ccccc1)Cc1ccccc1|19|256.369|3.3420000000000023|9.23|1|0|0.2941176470588235|6|2|2|19|0|0.7202679755446405|0.2214570923638381|1.9591714610070348|-0.2518146668928367|1|0|False|1|1
26338|2-chloroethyl-ethyl-(9H-fluoren-9-yl)azanium;chloride|CC[NH+](CCCl)C1c2ccccc2-c2ccccc21|19|272.79900000000004|2.900000000000001|4.44|0|1|0.2941176470588235|4|3|2|19|2|0.8166590132673156|0.3713795380451714|3.700814951506814|-0.1286333565159368|1|0|False|1|1
26339|N-(2-chloroethyl)-N-ethyl-9H-fluoren-9-amine|CCN(CCCl)C1c2ccccc2-c2ccccc21|19|271.79100000000005|4.317100000000004|3.24|1|0|0.2941176470588235|4|3|2|19|0|0.7489394591306747|0.3476302606606533|2.303122509958083|-0.471298695137463|1|0|False|1|1
26341|5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine|Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1|18|244.254|0.9604999999999996|96.28|6|2|0.1666666666666666|2|3|2|18|0|0.8163603835309747|0.5598097326169027|2.2848754851635125|-0.0719605728980111|1|0|False|1|1
26343|2-pentylanthracene-9,10-dione|CCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O|21|278.351|4.194700000000004|34.14|2|0|0.2631578947368421|4|3|2|21|0|0.6703621983167337|0.3571318570980489|1.829459774278325|0.3629964418261047|1|0|True|1|1
26346|2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol|C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O|23|314.469|5.846500000000006|40.46|2|2|0.5238095238095238|6|2|1|23|4|0.5107748679217478|0.3421410632397724|3.461202169618641|1.984916476148961|0|0|False|1|1
26348|4-[3-amino-1-(4-hydroxyphenyl)butyl]-2-methylphenol|Cc1cc(C(CC(C)N)c2ccc(O)cc2)ccc1O|20|271.36|3.2754200000000018|66.48|3|3|0.2941176470588235|4|2|2|20|4|0.7991608176486888|0.5519567518755953|2.947558092136145|0.5121157057791951|1|0|False|1|1
26349|N-[4-(2,6-dimethylpiperidin-1-yl)butyl]-2-phenoxy-2-phenylacetamide|CC1CCCC(C)N1CCCCNC(=O)C(Oc1ccccc1)c1ccccc1|29|394.559|4.966000000000005|41.57000000000001|3|1|0.48|9|3|2|29|6|0.6109301560015118|0.5437657238944659|3.0954963380852183|-0.8864561294544446|1|0|False|1|1
26350|4-(dimethylamino)-1-hydroxy-1,1-diphenylbutan-2-one|CN(C)CCC(=O)C(O)(c1ccccc1)c1ccccc1|21|283.37100000000004|2.4433|40.540000000000006|3|1|0.2777777777777778|6|2|2|21|0|0.8849869626158293|0.5607394130552253|2.145710895529953|-0.4009328983576094|1|0|False|1|1
26351|N-(3,4-dichlorophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine|COc1nc(Nc2ccc(Cl)c(Cl)c2)nc(OC)n1|19|301.13300000000004|2.9392000000000014|69.16|6|1|0.1818181818181818|4|2|2|19|0|0.936036581663777|0.6999295438446662|2.205132542943966|-1.5891709912384684|1|0|False|1|1
26352|4,6-dimethoxy-N-(2,4,5-trichlorophenyl)-1,3,5-triazin-2-amine|COc1nc(Nc2cc(Cl)c(Cl)cc2Cl)nc(OC)n1|20|335.5780000000001|3.592600000000002|69.16|6|1|0.1818181818181818|4|2|2|20|0|0.8611076943020386|0.7277081542262361|2.387210061125703|-1.362263516605395|1|0|False|1|1
26353|2,4,6-tribenzyl-1,3,5-triazine|c1ccc(Cc2nc(Cc3ccccc3)nc(Cc3ccccc3)n2)cc1|27|351.45300000000003|4.644000000000004|38.67|3|0|0.125|6|4|4|27|0|0.5076910698795003|0.4906118879988587|1.6905455748483025|-0.3448814854014111|1|0|False|1|1
26354|2-(4-nitrophenyl)-4,6-diphenyl-1,3,5-triazine|O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1|27|354.369|4.780800000000003|81.81|5|0|0.0|4|4|4|27|0|0.3889463852370871|0.6516152153581979|1.8547356013241103|-0.8821955080747408|1|0|False|1|1
26360|diethyl-[2-(4-hexoxybenzoyl)oxyethyl]azanium;chloride|CCCCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1|23|322.46900000000005|2.7272000000000007|39.97|3|1|0.631578947368421|12|1|1|23|0|0.4750262928052676|0.305620672130505|2.8836978794827086|-0.2244074134503391|1|0|False|1|1
26362|2-[4-[2-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl-ethylazanium;chloride|CC[NH2+]CCOc1ccc(C2c3ccccc3CCC2c2ccc(Cl)cc2)cc1|29|406.9770000000001|5.164000000000004|25.84|1|1|0.3076923076923077|7|4|3|29|4|0.5383193884678674|0.4247200157196499|3.486859780997319|-0.2014115480885862|0|0|False|1|1
26363|2-[4-[2-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-N-ethylethanamine|CCNCCOc1ccc(C2c3ccccc3CCC2c2ccc(Cl)cc2)cc1|29|405.9690000000001|6.190200000000006|21.26|2|1|0.3076923076923077|7|4|3|29|4|0.472933347580721|0.4855051845135438|2.860888197286912|-0.2721267263276897|0|0|False|1|1
26365|2-[1-(4-bromophenyl)-1-phenylethoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(C)(c1ccccc1)c1ccc(Br)cc1|21|349.29200000000003|2.873700000000002|13.670000000000002|1|1|0.3333333333333333|6|2|2|21|2|0.8468037582684808|0.3199357978257435|3.522337043372389|-0.1651980551224238|1|0|False|1|1
26366|5-[4-(2-propylsulfanylphenyl)piperazin-1-yl]pentan-1-ol|CCCSc1ccccc1N1CCN(CCCCCO)CC1|22|322.5180000000001|3.473300000000002|26.71|4|1|0.6666666666666666|9|2|1|22|0|0.556157607297056|0.3751352578802551|2.141671434109833|-1.0223664312013592|1|0|False|1|1
26369|2-(3-chlorophenyl)-3-methylbutane-2,3-diol|CC(C)(O)C(C)(O)c1cccc(Cl)c1|14|214.692|2.3184000000000005|40.46|2|2|0.4545454545454545|2|1|1|14|2|0.7934888151509781|0.2585294321795013|2.834399041226881|-0.4288723301246356|1|0|False|1|1
26371|methyl-[5-(N-methylanilino)penta-2,4-dienylidene]-phenylazanium;chloride|CN(C=CC=CC=[N+](C)c1ccccc1)c1ccccc1|21|277.391|4.237500000000003|6.25|1|0|0.1052631578947368|5|2|2|21|0|0.4499818583172361|0.1643816620332133|3.0206917919328|-0.0957937136171857|1|0|True|1|1
26373|2-ethyl-1,3,5-trinitrobenzene|CCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|17|241.159|1.9736|129.42000000000002|6|0|0.25|4|1|1|17|0|0.5845531151365804|0.352198596588538|2.4457242741482474|-0.8371941470848117|1|0|False|1|1
26376|N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine;hydrochloride|CCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1|26|348.49000000000007|5.173320000000005|17.4|3|0|0.3043478260869565|8|3|3|26|0|0.5583842634010617|0.4431608194773968|2.126354412540584|-1.283308508428985|0|0|True|1|1
26377|N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine|CCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1|26|348.49000000000007|5.173320000000005|17.4|3|0|0.3043478260869565|8|3|3|26|0|0.5583842634010617|0.4431608194773968|2.126354412540584|-1.283308508428985|0|0|True|1|1
26379|2-[3-(benzylamino)propyl]guanidine|NC(N)=NCCCNCc1ccccc1|15|206.293|0.4397000000000005|76.43|2|3|0.3636363636363636|6|1|1|15|0|0.3589286545259024|0.2965935389191201|1.85303615994882|0.0115083878120533|1|0|False|1|1
26380|3-ethyl-2-(1-methylpiperidin-2-yl)-1H-indole|CCc1c(C2CCCCN2C)[nH]c2ccccc12|18|242.366|3.887100000000003|19.03|1|1|0.5|2|3|2|18|2|0.8462335662463971|0.2625611065638472|2.7401545915858296|0.095774168809311|1|0|True|1|1
26381|diethyl-[2-(4-methylanilino)-2-oxoethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1ccc(C)cc1|16|221.324|0.8582199999999998|33.54|1|2|0.4615384615384615|5|1|1|16|0|0.7594134075865665|0.2353072154559709|3.0872935802434363|-1.0785698496678|1|0|False|1|1
26382|2-(diethylamino)-N-(4-methylphenyl)acetamide|CCN(CC)CC(=O)Nc1ccc(C)cc1|16|220.316|2.2753200000000007|32.34|2|1|0.4615384615384615|5|1|1|16|0|0.8252948952154485|0.28297375879101|1.6040432305930867|-1.9629344385562373|1|0|False|1|1
26388|1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide|CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2|30|445.6100000000002|3.2802000000000016|83.71000000000001|6|1|0.4090909090909091|6|4|2|30|0|0.7346739996322458|0.8149522963528679|2.418324892466698|-1.6937812570629436|1|0|False|1|1
26389|2-[4-[3-(2-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride|OCCN1CCN(CCC=C2c3ccccc3COc3ccc(Cl)cc32)CC1|28|398.93400000000014|3.664100000000002|35.94|4|1|0.391304347826087|5|4|2|28|0|0.8332662188603328|0.7039207084697469|2.4567332482273923|-0.3467756139952321|1|0|False|1|1
26390|2-[4-[3-(2-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperazin-1-yl]ethanol|OCCN1CCN(CCC=C2c3ccccc3COc3ccc(Cl)cc32)CC1|28|398.93400000000014|3.664100000000002|35.94|4|1|0.391304347826087|5|4|2|28|0|0.8332662188603328|0.7039207084697469|2.4567332482273923|-0.3467756139952321|1|0|False|1|1
26393|3-(2-pyrrolidin-1-ylethyl)-1H-indole|c1ccc2c(CCN3CCCC3)c[nH]c2c1|16|214.312|2.8062000000000005|19.03|1|1|0.4285714285714285|3|3|2|16|0|0.8320834213696604|0.2737307003491518|1.782958090732949|-0.8273352449282706|1|0|False|1|1
26394|1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline|CCOc1ccc(C=C2NCCc3cc(OCC)c(OCC)cc32)cc1OCC|29|397.51500000000016|4.925200000000005|48.95|5|1|0.4166666666666667|9|3|2|29|0|0.650440010500271|0.6841371579240054|2.4348506490467123|-0.0334225907961344|1|0|False|1|1
26395|3-[2-(diethylamino)ethyl]-1H-indol-5-ol|CCN(CC)CCc1c[nH]c2ccc(O)cc12|17|232.327|2.7578000000000005|39.260000000000005|2|2|0.4285714285714285|5|2|2|17|0|0.8317104173659388|0.4328348436810194|2.167857927994403|-0.2751971195352646|1|0|False|1|1
26405|N-[3-hydroxy-4-(piperidine-1-carbonyl)phenyl]-2-piperidin-1-ium-1-ylacetamide;chloride|O=C(C[NH+]1CCCCC1)Nc1ccc(C(=O)N2CCCCC2)c(O)c1|25|346.4510000000002|1.0255999999999994|74.08|3|3|0.5789473684210527|4|3|1|25|0|0.762203412672236|0.4125715466009156|3.213108928484335|-0.986977358933884|1|0|False|1|1
26406|N-[3-hydroxy-4-(piperidine-1-carbonyl)phenyl]-2-piperidin-1-ylacetamide|O=C(CN1CCCCC1)Nc1ccc(C(=O)N2CCCCC2)c(O)c1|25|345.4430000000002|2.442700000000001|72.88000000000001|4|2|0.5789473684210527|4|3|1|25|0|0.8790652980711127|0.5415233131161269|1.9384262361766424|-1.6301855491916444|1|0|False|1|1
26407|N-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ium-4-ylacetamide;chloride|O=C(C[NH+]1CCOCC1)Nc1ccc(C(=O)N2CCOCC2)c(O)c1|25|350.3950000000001|-1.2817999999999976|92.54|5|3|0.5294117647058824|4|3|1|25|0|0.6290100104076177|0.4685521549050044|3.3324512361766434|-1.2104750773376798|1|0|False|1|1
26408|N-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylacetamide|O=C(CN1CCOCC1)Nc1ccc(C(=O)N2CCOCC2)c(O)c1|25|349.38700000000017|0.1353000000000009|91.34|6|2|0.5294117647058824|4|3|1|25|0|0.8032455520142362|0.4982772811552724|2.0749416207920266|-1.8695525529282409|1|0|False|1|1
26409|cyclohexyl-[2-[4-(cyclohexylcarbamoyl)-3-hydroxyanilino]-2-oxoethyl]azanium;chloride|O=C(C[NH2+]C1CCCCC1)Nc1ccc(C(=O)NC2CCCCC2)c(O)c1|27|374.5050000000003|2.289299999999999|95.04|3|4|0.6190476190476191|6|3|1|27|0|0.6151899074135577|0.3417584509472988|2.97165377248891|-0.8160910025270185|1|0|False|1|1
26410|N-cyclohexyl-4-[[2-(cyclohexylamino)acetyl]amino]-2-hydroxybenzamide|O=C(CNC1CCCCC1)Nc1ccc(C(=O)NC2CCCCC2)c(O)c1|27|373.4970000000002|3.315500000000002|90.46|4|4|0.6190476190476191|6|3|1|27|0|0.615682541105374|0.4031508466011399|2.128165606808436|-0.9943404342312522|1|0|False|1|1
26412|N,N-diethyl-2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanamine|CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2ccccc21|25|337.46700000000004|3.977500000000004|30.29|4|0|0.3809523809523809|8|3|3|25|0|0.6227713492785226|0.5754389610784078|2.0014281592535657|-1.504691358416356|1|0|False|1|1
26414|[2-(3-hydroxy-4-methoxycarbonylanilino)-2-oxoethyl]-trimethylazanium;iodide|COC(=O)c1ccc(NC(=O)C[N+](C)(C)C)cc1O|19|267.30499999999995|0.8234999999999997|75.63|4|2|0.3846153846153846|4|1|1|19|0|0.6254292850179215|0.4853272781502682|2.316438481986056|-0.4714015083315422|1|0|False|1|1
26415|[2-(3-hydroxy-4-methoxycarbonylanilino)-2-oxoethyl]-trimethylazanium|COC(=O)c1ccc(NC(=O)C[N+](C)(C)C)cc1O|19|267.30499999999995|0.8234999999999997|75.63|4|2|0.3846153846153846|4|1|1|19|0|0.6254292850179215|0.4853272781502682|2.316438481986056|-0.4714015083315422|1|0|False|1|1
26416|2,3-diphenyl-1-(2-pyrrolidin-1-ylethyl)indole|c1ccc(-c2c(-c3ccccc3)n(CCN3CCCC3)c3ccccc23)cc1|28|366.508|6.071100000000006|8.17|2|0|0.2307692307692307|5|5|4|28|0|0.4159771399243646|0.2750857974697823|1.9655311710362893|-0.7214849054153216|0|0|False|1|1
26417|5-chloro-3-phenyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indole|Clc1ccc2[nH]c(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c2c1|30|416.9520000000001|6.6299000000000055|28.26|2|1|0.2307692307692307|6|5|4|30|0|0.381733418864487|0.4609800564365468|2.103467636886851|-0.8873739934172337|0|0|False|1|1
26418|4-bromo-3-hydroxynaphthalene-2-carboxylic acid;copper;quinolin-8-ol|O=C(O)c1cc2ccccc2c(Br)c1O|15|267.078|3.0061000000000004|57.53|2|2|0.0|1|2|2|15|0|0.8344966235420149|0.394369650873947|1.9821954077344976|-0.0347732734030733|1|0|False|1|1
26419|4-bromo-3-hydroxynaphthalene-2-carboxylic acid|O=C(O)c1cc2ccccc2c(Br)c1O|15|267.078|3.0061000000000004|57.53|2|2|0.0|1|2|2|15|0|0.8344966235420149|0.394369650873947|1.9821954077344976|-0.0347732734030733|1|0|False|1|1
26420|2,4,6-tris(3-nitrophenyl)-1,3,5-triazine|O=[N+]([O-])c1cccc(-c2nc(-c3cccc([N+](=O)[O-])c3)nc(-c3cccc([N+](=O)[O-])c3)n2)c1|33|444.36300000000017|4.597200000000004|168.09000000000003|9|0|0.0|6|4|4|33|0|0.3046034119114195|0.372861695673944|2.2073079076539006|-0.7548016595767879|0|1|False|1|1
26422|1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one|COc1ccc(C(=O)C(C)C)cc1OC|15|208.257|2.5425000000000004|35.53|3|0|0.4166666666666667|4|1|1|15|0|0.7131678034065628|0.2879015962349139|1.654725426496224|0.0734626129741466|1|0|False|1|1
26423|bis(3,4-dichlorophenyl)diazene|Clc1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1Cl|18|320.0060000000001|6.715600000000002|24.72|2|0|0.0|2|2|2|18|0|0.5490140564420881|0.3008214425229389|2.19185098564118|-0.9200248351405612|0|0|True|1|1
26426|N-[2-(diethylamino)ethyl]-2-hydroxy-2-phenyl-N-(4-phenylphenyl)acetamide|CCN(CC)CCN(C(=O)C(O)c1ccccc1)c1ccc(-c2ccccc2)cc1|30|402.5380000000001|4.762000000000004|43.78|3|1|0.2692307692307692|9|3|3|30|2|0.5610715036651481|0.6092495256677558|2.572126656430358|-0.8407054709414299|1|0|False|1|1
26429|N,N,2-trimethyl-3-(2-methylsulfanylphenothiazin-10-yl)propan-1-amine;hydrochloride|CSc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2|23|344.549|5.208900000000004|6.48|4|0|0.3684210526315789|5|3|2|23|2|0.6867081279759584|0.3332396007112049|2.994340358686093|-1.3151130311735828|0|0|False|1|1
26430|N,N,2-trimethyl-3-(2-methylsulfanylphenothiazin-10-yl)propan-1-amine|CSc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2|23|344.549|5.208900000000004|6.48|4|0|0.3684210526315789|5|3|2|23|2|0.6867081279759584|0.3332396007112049|2.994340358686093|-1.3151130311735828|0|0|False|1|1
26431|butyl-[(5-chloro-8-ethoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]azanium;chloride|CCCC[NH2+]CC1COc2c(Cl)ccc(OCC)c2O1|20|300.80600000000004|2.242|44.3|3|1|0.6|7|2|1|20|2|0.7855747094403581|0.4118596778427649|3.9225848582136313|-0.14663985837083|1|0|False|1|1
26432|N-[(5-chloro-8-ethoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]butan-1-amine|CCCCNCC1COc2c(Cl)ccc(OCC)c2O1|20|299.79800000000006|3.268200000000002|39.72|4|1|0.6|7|2|1|20|2|0.784526487088592|0.4690349189670175|2.9099136031529014|-0.36417478786831|1|0|False|1|1
26433|3-(4-methoxyphenyl)-4-methyl-1H-imidazol-2-one|COc1ccc(-n2c(C)c[nH]c2=O)cc1|15|204.229|1.4826199999999998|47.02|3|1|0.1818181818181818|2|2|2|15|0|0.8050272245103998|0.4484945795396786|2.008995756166554|-1.3372833850331731|1|0|False|1|1
26437|3-chloro-3-(4-chlorophenyl)prop-2-enal|O=CC=C(Cl)c1ccc(Cl)cc1|12|201.052|3.1186000000000016|17.07|1|0|0.0|2|1|1|12|0|0.5301953570227527|0.1453471839225137|2.3173877152539912|-0.3127160909169166|1|0|False|1|1
26438|3-(4-bromophenyl)-3-chloroprop-2-enal|O=CC=C(Cl)c1ccc(Br)cc1|12|245.503|3.2277000000000013|17.07|1|0|0.0|2|1|1|12|0|0.5774315695832422|0.1521901319612834|2.4299317711980475|-0.1683081104469166|1|0|False|1|1
26446|3-methyl-4-nitro-1-oxidoquinolin-1-ium|Cc1c[n+]([O-])c2ccccc2c1[N+](=O)[O-]|15|204.185|1.68982|70.08|3|0|0.1|1|2|2|15|0|0.3069120086988118|0.3793665930324537|2.7900644508864687|-0.4764530630703266|1|0|True|1|1
26450|bis(4-chlorophenyl)-cyclopropylmethanol|OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C1CC1|19|293.1930000000001|4.639300000000002|20.23|1|1|0.25|3|3|2|19|0|0.8737462179435117|0.3036103237083258|1.952722383292297|-0.406726993558358|1|0|False|1|1
26455|2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-(3-methoxypropylamino)propan-2-ol|COCCCNCC(C)(O)C1COc2ccccc2O1|20|281.35200000000003|1.2034999999999998|59.95|5|2|0.6|7|2|1|20|4|0.7355761739208556|0.5185805274347162|3.3480691116429533|0.6362272642470752|1|0|False|1|1
26457|2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium|CCN(CC[N+](C)(C)C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1|27|390.8950000000001|5.196100000000005|71.1|5|0|0.3684210526315789|8|2|2|27|0|0.2690663400244812|0.6863181341546588|2.851927625039684|-1.3636052197739188|0|0|True|1|1
26478|N,N-diethyl-2-[[phenyl(pyridin-2-yl)methylidene]amino]oxyethanamine|CCN(CC)CCON=C(c1ccccc1)c1ccccn1|22|297.40200000000004|3.192400000000002|37.72|4|0|0.3333333333333333|8|2|2|22|0|0.4264860534550271|0.5286181501267709|2.2917853764175256|-1.1046127458849049|1|0|False|1|1
26480|1,2-diphenylethyl(dimethyl)azanium;chloride|C[NH+](C)C(Cc1ccccc1)c1ccccc1|17|226.343|2.1149|4.44|0|1|0.25|4|2|2|17|2|0.8142412854811517|0.350358861763866|3.080900892948298|-0.1047750398113823|1|0|False|1|1
26486|N-[ethoxy-(5-methyl-2-nitrophenoxy)phosphinothioyl]propan-2-amine|CCOP(=S)(NC(C)C)Oc1cc(C)ccc1[N+](=O)[O-]|20|318.3350000000001|3.5410200000000023|73.63|5|1|0.5|7|1|1|20|2|0.4707492623645353|0.561312956239545|3.336673147878285|-0.7862235683426501|1|0|False|1|1
26508|2-[2-[benzyl(methyl)amino]ethyl]guanidine|CN(CCN=C(N)N)Cc1ccccc1|15|206.29300000000003|0.3918000000000006|67.64|2|2|0.3636363636363636|5|1|1|15|0|0.5407810079240917|0.3222646126868882|2.005943008913807|-0.44938766604316|1|0|False|1|1
26517|cobalt(2+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate|[O-]c1ccccc1C=NCCN=Cc1ccccc1[O-]|20|266.3|1.3717999999999997|70.84|4|0|0.125|5|2|2|20|0|0.6054495117936834|0.5861369774184957|3.6321661932694216|-0.335364692016355|1|0|False|1|1
26518|2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol|Oc1ccccc1C=NCCN=Cc1ccccc1O|20|268.316|2.635800000000002|65.18|4|2|0.125|5|2|2|20|0|0.6464072038345567|0.7176734802618636|2.612592718468361|-0.177682267824655|1|0|False|1|1
26520|5-ethyl-5-phenyl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O|20|272.30400000000003|1.5988000000000002|66.48|3|1|0.2666666666666666|4|2|1|20|2|0.6684407409409341|0.4179567183446609|2.9633598453317767|-0.322618356426685|1|0|False|1|1
26531|[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium;chloride|COC(=O)C([NH3+])Cc1ccc(Cl)cc1|14|214.67200000000005|0.6660000000000003|53.94|2|1|0.3|3|1|1|14|2|0.7522831598393195|0.2871697780217747|3.050218069566962|-0.4528620631238143|1|0|False|1|1
26533|2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one|CCNC1(c2cccs2)CCCCC1=O|15|223.3409999999999|2.6960000000000006|29.1|3|1|0.5833333333333334|3|2|1|15|2|0.853314464677165|0.3154656287213238|3.441015796163347|-0.45367993135206|1|0|False|1|1
26534|2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one;hydrochloride|CCNC1(c2cccs2)CCCCC1=O|15|223.3409999999999|2.6960000000000006|29.1|3|1|0.5833333333333334|3|2|1|15|2|0.853314464677165|0.3154656287213238|3.441015796163347|-0.45367993135206|1|0|False|1|1
26535|2-benzhydryloxyethyl(trimethyl)azanium;iodide|C[N+](C)(C)CCOC(c1ccccc1)c1ccccc1|20|270.396|3.498800000000003|9.23|1|0|0.3333333333333333|6|2|2|20|0|0.7300388248180693|0.2250326002781895|2.113499601059454|0.135947073087255|1|0|False|1|1
26536|2-benzhydryloxyethyl(trimethyl)azanium|C[N+](C)(C)CCOC(c1ccccc1)c1ccccc1|20|270.396|3.498800000000003|9.23|1|0|0.3333333333333333|6|2|2|20|0|0.7300388248180693|0.2250326002781895|2.113499601059454|0.135947073087255|1|0|False|1|1
26537|3-amino-2-methyl-1,1-diphenylpropan-1-ol;hydrochloride|CC(CN)C(O)(c1ccccc1)c1ccccc1|18|241.334|2.5173000000000005|46.25|2|2|0.25|4|2|2|18|2|0.8636660490262775|0.4437680962017412|2.4887601258705487|-0.0472428998402722|1|0|False|1|1
26538|3-amino-2-methyl-1,1-diphenylpropan-1-ol|CC(CN)C(O)(c1ccccc1)c1ccccc1|18|241.334|2.5173000000000005|46.25|2|2|0.25|4|2|2|18|2|0.8636660490262775|0.4437680962017412|2.4887601258705487|-0.0472428998402722|1|0|False|1|1
26541|2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene|c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2|26|360.4060000000002|2.948800000000001|55.38000000000001|6|0|0.4|0|3|2|26|0|0.7200114201669487|0.4714927627033489|2.302566088821268|-0.3729578769100039|1|0|False|1|1
26542|dimethyl-[2-[2-(2-phenylethyl)benzoyl]oxyethyl]azanium;chloride|C[NH+](C)CCOC(=O)c1ccccc1CCc1ccccc1|22|298.406|1.7731000000000003|30.74|2|1|0.3157894736842105|7|2|2|22|0|0.7899305678737436|0.428632908095861|2.6633739066373057|-0.1662346281263136|1|0|False|1|1
26544|dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium;chloride|C[NH+](C)CCCOC(=O)c1ccccc1CCc1ccccc1|23|312.433|2.1632000000000007|30.74|2|1|0.35|8|2|2|23|0|0.5980654750104064|0.4232118157886742|2.67039361912768|-0.140035244288213|1|0|False|1|1
26546|3-(2-benzylsulfanylbenzoyl)oxypropyl-dimethylazanium;chloride|C[NH+](C)CCCOC(=O)c1ccccc1SCc1ccccc1|23|330.47300000000007|2.670300000000002|30.74|3|1|0.3157894736842105|8|2|2|23|0|0.4585554405570514|0.5315698292487846|2.731511800945862|-0.9067175573617432|1|0|False|1|1
26549|2,5-diiodobenzoic acid|O=C(O)c1cc(I)ccc1I|11|373.915|2.5940000000000003|37.3|1|1|0.0|1|1|1|11|0|0.7681651857579427|0.2293623350347249|2.3074544477030656|-1.2394694638688908|1|0|False|1|1
26557|2-[2-(2-benzylsulfanylphenyl)acetyl]oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)Cc1ccccc1SCc1ccccc1|23|330.473|2.2091000000000003|30.74|3|1|0.3157894736842105|8|2|2|23|0|0.5946142163510426|0.528659356513554|2.855027884861947|-0.6742702738908001|1|0|False|1|1
26559|3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium;iodide|C[N+](C)(C)CCCOC(=O)Cc1ccccc1SCc1ccccc1|25|358.5270000000001|4.160900000000003|26.3|3|0|0.3809523809523809|9|2|2|25|0|0.291342353509423|0.3955046746396781|2.3134622870975523|-0.455307326178776|1|0|False|1|1
26560|3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium|C[N+](C)(C)CCCOC(=O)Cc1ccccc1SCc1ccccc1|25|358.5270000000001|4.160900000000003|26.3|3|0|0.3809523809523809|9|2|2|25|0|0.291342353509423|0.3955046746396781|2.3134622870975523|-0.455307326178776|1|0|False|1|1
26566|5,11-dimethylchrysene|Cc1cc2ccccc2c2c(C)cc3ccccc3c12|20|256.348|5.763040000000005|0.0|0|0|0.1|0|4|4|20|0|0.3506276823536388|0.2349734129231123|1.8628687136005853|-0.0051359083744099|0|0|False|1|1
26573|bis(chloromethyl)phosphoryloxybenzene|O=P(CCl)(CCl)Oc1ccccc1|13|239.038|3.736100000000002|26.3|2|0|0.25|4|1|1|13|0|0.5904790258873924|0.227246742375754|2.73790513462421|-0.1938353768495384|1|0|False|1|1
26576|3-[4-(4-methoxyphenoxy)phenyl]-1,1-dimethylurea|COc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1|21|286.331|3.581000000000002|50.8|3|1|0.1875|4|2|2|21|0|0.9342349779374836|0.581682591802198|1.6548060715403832|-1.021475714422038|1|0|False|1|1
26578|2-ethoxycarbonyloxybenzoic acid|CCOC(=O)Oc1ccccc1C(=O)O|15|210.185|1.9201|72.83|4|1|0.2|3|1|1|15|0|0.6090204475939619|0.4367740860550718|1.7538115428189265|-0.3535001075593534|1|0|False|1|1
26586|3-(1-methylpyrrolidin-2-yl)-5-phenylmethoxy-1H-indole|CN1CCCC1c1c[nH]c2ccc(OCc3ccccc3)cc12|23|306.409|4.513600000000004|28.26|2|1|0.3|4|4|3|23|2|0.7676974820823702|0.4611769517060581|2.5107319841646856|-0.2851579183522522|1|0|False|1|1
26587|2-pyridin-4-ylquinoline-4-carboxylic acid|O=C(O)c1cc(-c2ccncc2)nc2ccccc12|19|250.257|2.995000000000002|63.08|3|1|0.0|2|3|3|19|0|0.7589846918783366|0.5627445252424522|1.7839118805874552|-1.0254651527181369|1|0|False|1|1
26589|diethyl-[2-(4-octoxybenzoyl)oxyethyl]azanium;chloride|CCCCCCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1|25|350.5230000000001|3.5074000000000023|39.97|3|1|0.6666666666666666|14|1|1|25|0|0.4122366204903905|0.3156190707277418|2.8537587117996104|-0.206454820374312|1|0|False|1|1
26592|3-nitroacridin-9-amine|Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12|18|239.234|2.878400000000001|82.05|4|1|0.0|1|3|3|18|0|0.401830432587498|0.6094196518668941|1.9908760594760773|-1.081243982026861|1|0|True|1|1
26614|2-ethylsulfonyl-2-(4-fluorophenyl)-2-phenylacetamide|CCS(=O)(=O)C(C(N)=O)(c1ccccc1)c1ccc(F)cc1|22|321.373|1.9893|77.22999999999999|3|1|0.1875|5|2|2|22|2|0.9146251783193544|0.6471670069429706|2.939681812721499|-0.888835392203059|1|0|False|1|1
26616|N,N-diethyl-2-[4-(2-phenyl-1H-indol-3-yl)phenoxy]ethanamine|CCN(CC)CCOc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1|29|384.5230000000001|6.2225000000000055|28.26|2|1|0.2307692307692307|8|4|4|29|0|0.3903562721160136|0.4367579226341813|2.0679107133764294|-0.6472178049135825|0|0|False|1|1
26617|2-anilino-2-phenyl-1-(4-phenylmethoxyphenyl)ethanone|O=C(c1ccc(OCc2ccccc2)cc1)C(Nc1ccccc1)c1ccccc1|30|393.4860000000001|6.301700000000006|38.33|3|1|0.074074074074074|8|4|4|30|2|0.3569636104501749|0.5805128349771311|2.2576573110905667|-0.7078134013594998|0|0|False|1|1
26618|4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy-5-sulfamoylbenzamide|Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O|23|354.81500000000005|2.5621400000000008|109.49|4|3|0.1333333333333333|3|2|2|23|0|0.7862751201178845|0.6340716615837519|2.124168524550125|-1.5189479369794048|1|0|False|1|1
26621|2-phenyl-3,1-benzoxazepine|C1=Cc2ccccc2N=C(c2ccccc2)O1|17|221.259|3.765800000000002|21.59|2|0|0.0|1|3|2|17|0|0.7179584302799902|0.2468757026885235|2.508321785460467|0.0711642516842764|1|0|False|1|1
26622|2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide|COc1ccc(CCNC(=O)CCl)cc1OC|17|257.717|1.6013|47.56|3|1|0.4166666666666667|6|1|1|17|0|0.7878406447570808|0.3970354432133202|1.7544970237390825|-0.5746603006353235|1|0|False|1|1
26625|5-(2-hydroxypropyl)-1-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(CC(C)O)C(=O)NC(=O)N(c2ccccc2)C1=O|22|302.33000000000004|1.6028|86.71000000000001|4|2|0.3125|5|2|1|22|4|0.6387273681583959|0.5220271283410476|3.41408970987552|-0.0435874899556953|1|0|False|1|1
26634|2-amino-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide|CC(N)C(=O)NC1CCc2ccccc2C1|16|218.3|1.0072999999999996|55.120000000000005|2|2|0.4615384615384615|2|2|1|16|4|0.7780013489934935|0.2738918250100383|2.703793289575556|-0.6417178212132375|1|0|False|1|1
26647|4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]-2-methoxyphenol;hydrochloride|COc1cc(C(O)C(C)NC(C)COc2ccccc2)ccc1O|24|331.41200000000003|2.8798000000000017|70.95|5|3|0.3684210526315789|8|2|2|24|6|0.6937124378830541|0.7082039077976862|3.097521839054913|0.0361692243188304|1|0|False|1|1
26648|4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]-2-methoxyphenol|COc1cc(C(O)C(C)NC(C)COc2ccccc2)ccc1O|24|331.41200000000003|2.8798000000000017|70.95|5|3|0.3684210526315789|8|2|2|24|6|0.6937124378830541|0.7082039077976862|3.097521839054913|0.0361692243188304|1|0|False|1|1
26649|4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-ol|CCN(CCCCO)C(C)Cc1ccc(OC)cc1|19|265.397|2.720600000000001|32.7|3|1|0.625|9|1|1|19|2|0.696876364602292|0.3172101213995655|2.428003102977982|-0.4978911086061052|1|0|False|1|1
26650|azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC|22|307.39|3.1187000000000014|48.0|4|0|0.5882352941176471|4|2|1|22|0|0.8572832156517337|0.4035006588288476|1.7824893621495352|-0.5877643597831362|1|0|False|1|1
26651|4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid|COc1ccc2[nH]cc(CCNC(=O)CCCN)c2c1|20|275.3519999999999|1.5740999999999996|80.14|3|3|0.4|7|2|2|20|0|0.7173178768337386|0.5644959090662682|2.0345522326384007|-0.4115968150560449|1|0|False|1|1
26652|4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide|COc1ccc2[nH]cc(CCNC(=O)CCCN)c2c1|20|275.3519999999999|1.5740999999999996|80.14|3|3|0.4|7|2|2|20|0|0.7173178768337386|0.5644959090662682|2.0345522326384007|-0.4115968150560449|1|0|False|1|1
26656|[4-oxo-4-(1-phenylpropan-2-ylamino)butyl]azanium;chloride|CC(Cc1ccccc1)NC(=O)CCC[NH3+]|16|221.324|0.7558999999999998|56.74|1|2|0.4615384615384615|6|1|1|16|2|0.7316962615462976|0.2698835897052643|2.867590007806154|-0.7267579574959938|1|0|False|1|1
26657|4-amino-N-(1-phenylpropan-2-yl)butanamide|CC(Cc1ccccc1)NC(=O)CCCN|16|220.31599999999992|1.4727|55.120000000000005|2|2|0.4615384615384615|6|1|1|16|2|0.7625162480742173|0.3261141383649884|2.14348231549846|-0.5338952034451501|1|0|False|1|1
26661|N-(5-ethyl-2,6-dioxo-5-phenylpyridin-3-yl)acetamide|CCC1(c2ccccc2)C=C(NC(C)=O)C(=O)NC1=O|20|272.304|1.0108|75.27000000000001|3|2|0.2666666666666666|3|2|1|20|2|0.8063518819755712|0.4002046009391561|3.358904180996112|0.1290473962227449|1|0|False|1|1
26662|5-butyl-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione|CCCCC1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O|25|352.4590000000001|4.157700000000003|40.620000000000005|3|0|0.25|5|3|2|25|0|0.5992489098347964|0.505863114328636|2.2036076825471724|-0.381101360989176|1|0|False|1|1
26663|1-cyclohexyl-3-phenylimidazolidine-2,4-dione|O=C1CN(C2CCCCC2)C(=O)N1c1ccccc1|19|258.321|2.7879000000000014|40.620000000000005|2|0|0.4666666666666667|2|3|1|19|0|0.765258764839029|0.2255891838703389|2.068782649818223|-0.9195353665987632|1|0|False|1|1
26665|2,3,4,6-tetrabromophenol|Oc1c(Br)cc(Br)c(Br)c1Br|11|409.697|4.442200000000001|20.23|1|1|0.0|0|1|1|11|0|0.495959763790436|0.1970505995572666|2.683717369264264|0.8198620568443548|1|0|False|1|1
26668|2-[4-(2-anilino-2-phenylacetyl)phenoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOc1ccc(C(=O)C(Nc2ccccc2)c2ccccc2)cc1|30|403.5460000000001|4.026200000000002|42.77|3|2|0.2692307692307692|11|3|3|30|2|0.4752784685693211|0.53086452496483|3.249066228325985|-0.6379161946570597|1|0|False|1|1
26669|2-anilino-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethanone|CCN(CC)CCOc1ccc(C(=O)C(Nc2ccccc2)c2ccccc2)cc1|30|402.53800000000007|5.443300000000005|41.57|4|1|0.2692307692307692|11|3|3|30|2|0.4335332559921404|0.6038022098917152|2.478731480315375|-1.0582280190493936|0|0|False|1|1
26670|acridin-9-yl-(2-chlorophenyl)azanium;chloride|Clc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|22|305.788|4.568000000000001|29.5|1|1|0.0|2|4|4|22|0|0.4265347656997067|0.302212160134483|2.785460871979657|-0.5071593232822228|1|0|True|1|1
26671|N-(2-chlorophenyl)acridin-9-amine|Clc1ccccc1Nc1c2ccccc2nc2ccccc12|22|304.78000000000003|5.785000000000003|24.92|2|1|0.0|2|4|4|22|0|0.4743968928389268|0.3474467467680781|1.737198386772555|-0.9617875848541314|0|0|True|1|1
26672|acridin-9-yl-(2-bromophenyl)azanium;chloride|Brc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|22|350.2390000000001|4.677100000000002|29.5|1|1|0.0|2|4|4|22|0|0.4129325654915587|0.3158586978806266|2.835053534701549|-0.3666622438510863|1|0|True|1|1
26673|N-(2-bromophenyl)acridin-9-amine|Brc1ccccc1Nc1c2ccccc2nc2ccccc12|22|349.2310000000001|5.8941000000000034|24.92|2|1|0.0|2|4|4|22|0|0.4562604905910701|0.3629948037482607|1.8198045406187104|-0.7747210449814044|0|0|True|1|1
26675|2-ethyl-1-[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]butan-1-one|CCC(CC)C(=O)c1cccn1CCN1CCOCC1|20|278.396|2.4392000000000005|34.47|4|0|0.6875|7|2|1|20|0|0.7185110890544968|0.368229289992016|2.5345878601687666|-1.2218719453565403|1|0|False|1|1
26676|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;phenyl-[1-(2-piperidin-1-ium-1-ylpropyl)pyrrol-2-yl]methanone|CC(Cn1cccc1C(=O)c1ccccc1)[NH+]1CCCCC1|22|297.4220000000001|2.1764|26.44|2|1|0.4210526315789473|5|3|2|22|2|0.8413361892073643|0.4133229428043145|3.848562966567655|-0.6381026443712453|1|0|False|1|1
26677|phenyl-[1-(2-piperidin-1-ylpropyl)pyrrol-2-yl]methanone|CC(Cn1cccc1C(=O)c1ccccc1)N1CCCCC1|22|296.4140000000001|3.5935000000000024|25.24|3|0|0.4210526315789473|5|3|2|22|2|0.7878105603364387|0.4250781035578137|2.6546826781061146|-1.1311264541121544|1|0|False|1|1
26678|2-[2-(2-methoxybenzoyl)pyrrol-1-yl]ethyl-dimethylazanium;chloride|COc1ccccc1C(=O)c1cccn1CC[NH+](C)C|20|273.356|0.8721999999999999|35.67|3|1|0.3125|6|2|2|20|0|0.7929044127619571|0.5219204398293961|3.1022817294573715|-0.6982718461879751|1|0|False|1|1
26679|[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]-(2-methoxyphenyl)methanone|COc1ccccc1C(=O)c1cccn1CCN(C)C|20|272.348|2.2893|34.47|4|0|0.3125|6|2|2|20|0|0.7567117419827146|0.5167410390239866|2.131206454732098|-1.146446502615675|1|0|False|1|1
26680|1-[2-(2-methoxybenzoyl)pyrrol-1-yl]propan-2-yl-dimethylazanium;chloride|COc1ccccc1C(=O)c1cccn1CC(C)[NH+](C)C|21|287.383|1.2607|35.67|3|1|0.3529411764705882|6|2|2|21|2|0.8120425027548581|0.5344102360304324|3.529971890290521|-0.7441931908930952|1|0|False|1|1
26681|[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-(2-methoxyphenyl)methanone|COc1ccccc1C(=O)c1cccn1CC(C)N(C)C|21|286.375|2.6778000000000013|34.47|4|0|0.3529411764705882|6|2|2|21|2|0.7657488612269322|0.527019723123096|2.768548017611476|-1.0103365082384712|1|0|False|1|1
26682|(4-chlorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]methanone;chloride|O=C(c1ccc(Cl)cc1)c1cccn1CC[NH+]1CCOCC1|22|319.8120000000002|1.2875999999999994|35.67|3|1|0.3529411764705882|5|3|2|22|0|0.843017886766354|0.5484665516434075|3.494351962955987|-1.0481703134215454|1|0|False|1|1
26683|(4-chlorophenyl)-[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methanone|O=C(c1ccc(Cl)cc1)c1cccn1CCN1CCOCC1|22|318.8040000000002|2.7047000000000008|34.47|4|0|0.3529411764705882|5|3|2|22|0|0.7950241195484234|0.5407515209113356|2.1374764821867576|-1.609676952005364|1|0|False|1|1
26684|1-[2-(2-fluorobenzoyl)pyrrol-1-yl]propan-2-yl-dimethylazanium;chloride|CC(Cn1cccc1C(=O)c1ccccc1F)[NH+](C)C|20|275.34700000000004|1.3912|26.44|2|1|0.3125|5|2|2|20|2|0.8201921544319319|0.3981750442322557|3.620070334842266|-1.2111951594757646|1|0|False|1|1
26685|[1-[2-(dimethylamino)propyl]pyrrol-2-yl]-(2-fluorophenyl)methanone|CC(Cn1cccc1C(=O)c1ccccc1F)N(C)C|20|274.339|2.808300000000001|25.24|3|0|0.3125|5|2|2|20|2|0.7833550746535298|0.4129902860611051|2.8171142509261813|-1.4906456426884105|1|0|False|1|1
26687|2-(diethylamino)naphthalene-1,4-dione|CCN(CC)C1=CC(=O)c2ccccc2C1=O|17|229.279|2.291300000000001|37.38|3|0|0.2857142857142857|3|2|1|17|0|0.7976618588683756|0.2818139226330498|2.3748106080271363|0.3449986391424234|1|0|True|1|1
26691|[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(O)C1CCc2ccccc2C1|17|234.363|1.1242000000000003|36.84|1|2|0.6|4|2|1|17|4|0.8047417045423351|0.2397114926248365|3.9395863960677815|0.655871308409859|1|0|False|1|1
26692|2-(propan-2-ylamino)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanol|CC(C)NCC(O)C1CCc2ccccc2C1|17|233.355|2.1503999999999994|32.26|2|2|0.6|4|2|1|17|4|0.8349459279931037|0.2828937983217729|2.981452742221628|0.5794831695723647|1|0|False|1|1
26694|2-chloro-3-(4-chlorophenyl)propanoic acid|O=C(O)C(Cl)Cc1ccc(Cl)cc1|13|219.06700000000004|2.5745000000000005|37.3|1|1|0.2222222222222222|3|1|1|13|2|0.7928807110441443|0.2267871993297894|2.3567516121369767|-0.2297469152334308|1|0|False|1|1
26696|2-(4-chloro-2-formylphenoxy)acetic acid|O=Cc1cc(Cl)ccc1OCC(=O)O|14|214.604|1.6159|63.60000000000001|3|1|0.1111111111111111|4|1|1|14|0|0.7739133755879369|0.3907261621940335|1.9095558893358628|-0.9146713618897856|1|0|False|1|1
26700|N-hydroxy-N-(7-hydroxy-9H-fluoren-2-yl)acetamide|CC(=O)N(O)c1ccc2c(c1)Cc1cc(O)ccc1-2|19|255.273|2.7055000000000007|60.77000000000001|3|2|0.1333333333333333|1|3|2|19|0|0.5188818256257827|0.4814168275659676|2.558577825962834|0.2801537523121736|1|0|False|1|1
26704|diethyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1ccc(C(C)C)cc1|18|249.378|1.6731999999999994|33.54|1|2|0.5333333333333333|6|1|1|18|0|0.7898774017572682|0.2485832246763279|3.0661648765413663|-0.8957111058598054|1|0|False|1|1
26705|2-(diethylamino)-N-(4-propan-2-ylphenyl)acetamide|CCN(CC)CC(=O)Nc1ccc(C(C)C)cc1|18|248.37|3.090300000000002|32.34|2|1|0.5333333333333333|6|1|1|18|0|0.8387268316769972|0.2963458015603405|1.734266603385949|-1.681812962649528|1|0|False|1|1
26707|3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine|c1ccc(C2=NNC(c3ccccc3)=NN2)cc1|18|236.27800000000005|1.9028|48.78|4|2|0.0|2|3|2|18|0|0.8363311671524035|0.5545973097510047|2.385223703589899|-0.5383408507426167|1|0|False|1|1
26711|2-(5-fluoro-1H-indol-3-yl)-2-methylpropan-1-amine|CC(C)(CN)c1c[nH]c2ccc(F)cc12|15|206.264|2.5433000000000003|41.81|1|2|0.3333333333333333|2|2|2|15|0|0.7786053588240321|0.3056004711234356|2.484925614113486|-0.6208837822012131|1|0|False|1|1
26712|2-(5-chloro-1H-indol-3-yl)-2-methylpropan-1-amine|CC(C)(CN)c1c[nH]c2ccc(Cl)cc12|15|222.719|3.0576000000000008|41.81|1|2|0.3333333333333333|2|2|2|15|0|0.8059458223275382|0.312047212615981|2.4651357454455667|-0.4542258757300131|1|0|False|1|1
26718|2-(2-phenylethyl)-1,3-dithiolane|c1ccc(CCC2SCCS2)cc1|13|210.367|3.425300000000002|0.0|2|0|0.4545454545454545|3|2|1|13|0|0.7494660372333594|0.2616122550732497|2.420937974860898|-0.1199650504526538|1|0|False|1|1
26719|1,2,3,10-tetramethoxy-7H-benzo[a]heptalen-9-one|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1CC=C2|25|340.3750000000001|3.3175000000000017|53.99|5|0|0.25|4|3|2|25|0|0.8545401238393567|0.6291774079511887|2.6568444229898294|1.17287678255838|1|0|False|1|1
26720|2-(5-chloro-1H-indol-3-yl)propan-1-amine|CC(CN)c1c[nH]c2ccc(Cl)cc12|14|208.692|2.8835000000000006|41.81|1|2|0.2727272727272727|2|2|2|14|2|0.7831957643037482|0.3072096776189464|2.718904366670669|-0.4404529823976499|1|0|False|1|1
26724|6-chloro-1-methyl-3,1-benzoxazine-2,4-dione|Cn1c(=O)oc(=O)c2cc(Cl)ccc21|14|211.604|1.1450999999999998|52.21|4|0|0.1111111111111111|0|2|2|14|0|0.6568655992917465|0.4002039377351409|2.1765826099836367|-0.9558628322596856|1|0|False|1|1
26732|(4-methoxyphenyl)-pyridin-4-ylmethanone|COc1ccc(C(=O)c2ccncc2)cc1|16|213.236|2.3212|39.19|3|0|0.0769230769230769|3|2|2|16|0|0.7343399476261179|0.3964085855974149|1.557455164311543|-0.6530330816414249|1|0|False|1|1
26733|2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium;chloride|CCC(OCC[NH+](C(C)C)C(C)C)C(=O)c1ccccc1|21|292.443|2.3662|30.74|2|1|0.6111111111111112|9|1|1|21|2|0.708424853392202|0.2615069558807855|3.695157217667317|-0.1661373190222238|1|0|False|1|1
26734|2-[2-[di(propan-2-yl)amino]ethoxy]-1-phenylbutan-1-one|CCC(OCCN(C(C)C)C(C)C)C(=O)c1ccccc1|21|291.435|3.783300000000003|29.54|3|0|0.6111111111111112|9|1|1|21|2|0.6484170632256897|0.2687312887380252|2.72879527434748|-0.6174430918495569|1|0|False|1|1
26735|1,4-bis(2-pyridin-2-ylethyl)-1,4-diazepane|c1ccc(CCN2CCCN(CCc3ccccn3)CC2)nc1|23|310.4450000000001|2.2695|32.260000000000005|4|0|0.4736842105263157|6|3|2|23|0|0.8191752842830136|0.5294144744549327|2.049739772973835|-1.2242186865549656|1|0|False|1|1
26736|1,4-bis(2-pyridin-4-ylethyl)-1,4-diazepane|c1cc(CCN2CCCN(CCc3ccncc3)CC2)ccn1|23|310.44500000000005|2.2695000000000007|32.260000000000005|4|0|0.4736842105263157|6|3|2|23|0|0.8191752842830136|0.5294144744549327|2.0324621810005894|-0.8089042897198|1|0|False|1|1
26737|5-chloro-3-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indole|Cc1c(-c2ccc(OCCN3CCCC3)cc2)[nH]c2ccc(Cl)cc12|25|354.88100000000003|5.271320000000005|28.26|2|1|0.3333333333333333|5|4|3|25|0|0.6755023773062745|0.4955761006324449|2.0784560833842285|-1.0884929265353924|0|0|False|1|1
26738|3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione|O=C1C(=O)c2ccccc2C(O)=C1CCCCCCCCC1CCCCC1|27|368.5170000000002|6.4222000000000055|54.370000000000005|3|1|0.5833333333333334|9|3|1|27|0|0.4038859690165183|0.4011743980459718|2.361647263613168|0.6509340543704518|0|0|True|1|1
26741|2-(4-bromophenyl)acetohydrazide|NNC(=O)Cc1ccc(Br)cc1|12|229.077|0.9814999999999998|55.12|2|2|0.125|2|1|1|12|0|0.4508883861270659|0.2765436969414263|1.7700492537155306|-1.364815194957208|1|0|False|1|1
26745|N-[3-hydroxy-1-(4-methoxyphenyl)-3,3-diphenylpropyl]acetamide|COc1ccc(C(CC(O)(c2ccccc2)c2ccccc2)NC(C)=O)cc1|28|375.4680000000001|4.1986000000000026|58.56|3|2|0.2083333333333333|7|3|3|28|2|0.6506918714745639|0.753872723156597|2.5465358078897147|-0.4128475446605287|1|0|False|1|1
26746|N-(3-hydroxy-1,3,3-triphenylpropyl)acetamide|CC(=O)NC(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1|26|345.44200000000006|4.190000000000003|49.33|2|2|0.1739130434782608|6|3|3|26|2|0.7036668042195383|0.5773400020650944|2.481970714229174|-0.395256538929723|1|0|False|1|1
26747|N-ethyl-N-(3-hydroxy-1,3,3-triphenylpropyl)acetamide|CCN(C(C)=O)C(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1|28|373.4960000000001|4.922300000000004|40.540000000000006|2|1|0.24|7|3|3|28|2|0.6383466791049648|0.5547092807036522|2.758234846351254|-0.5000922869034571|1|0|False|1|1
26749|4-tert-butyl-2-chloro-6-nitrophenol|CC(C)(C)c1cc(Cl)c(O)c([N+](=O)[O-])c1|15|229.663|3.2513000000000023|63.370000000000005|3|1|0.4|1|1|1|15|0|0.5939204232867451|0.3308934529919941|2.2189161147553342|-1.23732391734686|1|0|False|1|1
26750|4-amino-2-benzyl-1,4-diphenylbutan-2-ol|NC(CC(O)(Cc1ccccc1)Cc1ccccc1)c1ccccc1|25|331.45900000000006|4.293000000000004|46.25|2|2|0.217391304347826|7|3|3|25|2|0.6781341030299244|0.5592630523283396|2.5811376579916807|0.1636400290627359|1|0|False|1|1
26755|2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxy-N,N-dimethylethanamine|CCc1ccccc1C1(OCCN(C)C)CCCCC1C(C)(C)C|24|331.54400000000004|5.258800000000005|12.47|2|0|0.7272727272727273|6|2|1|24|4|0.7048609627858105|0.2208386861468588|3.4978629329025583|0.2531480494617583|0|0|False|1|1
26756|3-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indole|Cc1c(-c2ccc(OCCN3CCCC3)cc2)[nH]c2ccccc12|24|320.436|4.617920000000003|28.26|2|1|0.3333333333333333|5|4|3|24|0|0.7428903873562207|0.4796060539187139|1.9783628148242527|-0.8048520553977915|1|0|False|1|1
26761|N-cyclohexylsulfamate;furan-2-ylmethyl-methyl-(1-phenylpropan-2-yl)azanium|CC(Cc1ccccc1)[NH+](C)Cc1ccco1|17|230.331|1.9255|17.580000000000002|1|1|0.3333333333333333|5|2|2|17|4|0.830523786610867|0.2924014544104728|3.740465870165112|-0.4114304036196176|1|0|False|1|1
26762|N-(furan-2-ylmethyl)-N-methyl-1-phenylpropan-2-amine|CC(Cc1ccccc1)N(C)Cc1ccco1|17|229.32299999999995|3.3426000000000027|16.380000000000003|2|0|0.3333333333333333|5|2|2|17|2|0.7814841175971474|0.2935452321581708|2.3337539541727867|-1.2264036028776175|1|0|False|1|1
26763|2-[(4-bromophenyl)methyl-pyridin-2-ylamino]ethyl-dimethylazanium;chloride|C[NH+](C)CCN(Cc1ccc(Br)cc1)c1ccccn1|20|335.26900000000006|1.9952000000000003|20.57|2|1|0.3125|6|2|2|20|0|0.8715606681839168|0.4085608582481004|3.04551336624164|-1.1042373344942449|1|0|False|1|1
26764|N'-[(4-bromophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine|CN(C)CCN(Cc1ccc(Br)cc1)c1ccccn1|20|334.261|3.412300000000002|19.37|3|0|0.3125|6|2|2|20|0|0.8070195430285781|0.4200253372948279|2.091396767051357|-1.344608729113345|1|0|False|1|1
26767|N-(4-ethylphenyl)-2,2,2-trifluoroacetamide|CCc1ccc(NC(=O)C(F)(F)F)cc1|15|217.19|2.7498000000000005|29.1|1|1|0.3|2|1|1|15|0|0.8103174406822012|0.1976925444237919|1.724821580342379|-1.4718871720158535|1|0|False|1|1
26769|6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole;iodide|CCN1C(=CC=CC=Cc2sc3cc(Cl)ccc3[n+]2CC)Sc2cc(Cl)ccc21|29|460.4750000000002|7.558500000000005|7.12|3|0|0.1739130434782608|5|4|3|29|0|0.2865466785206633|0.3674568064943476|3.171604495200558|-0.9011790728423066|0|0|False|1|1
26770|6-chloro-2-[5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole|CCN1C(=CC=CC=Cc2sc3cc(Cl)ccc3[n+]2CC)Sc2cc(Cl)ccc21|29|460.4750000000002|7.558500000000005|7.12|3|0|0.1739130434782608|5|4|3|29|0|0.2865466785206633|0.3674568064943476|3.171604495200558|-0.9011790728423066|0|0|False|1|1
26771|6-bromo-2-[5-(6-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole;iodide|CN1C(=CC=CC=Cc2sc3cc(Br)ccc3[n+]2C)Sc2cc(Br)ccc21|27|521.3230000000001|6.903700000000004|7.12|3|0|0.0952380952380952|3|4|3|27|0|0.2735226165749815|0.3444668378839158|3.299362125674186|-0.5516651596842186|0|0|False|1|1
26773|3-methyl-2-[5-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-nitro-1,3-benzothiazole;iodide|CN1C(=CC=CC=Cc2sc3cc([N+](=O)[O-])ccc3[n+]2C)Sc2cc([N+](=O)[O-])ccc21|31|453.52500000000015|5.1951000000000045|93.4|7|0|0.0952380952380952|5|4|3|31|0|0.2282555463524921|0.6583752765922589|3.323899990074546|-0.7343005754944126|0|1|False|1|1
26775|5-methoxy-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole;chloride|COc1ccc2oc(SCC[NH+]3CCCCC3)nc2c1|20|293.4119999999999|1.9973|39.7|4|1|0.5333333333333333|5|3|2|20|0|0.8560299141811246|0.6452802887704938|3.6455768123405896|-1.07856349333785|1|0|False|1|1
26776|5-methoxy-2-(2-piperidin-1-ylethylsulfanyl)-1,3-benzoxazole|COc1ccc2oc(SCCN3CCCCC3)nc2c1|20|292.40399999999994|3.4144000000000023|38.5|5|0|0.5333333333333333|5|3|2|20|0|0.7895725007254749|0.5637798978972303|2.162003670228465|-1.7490458073364497|1|0|False|1|1
26777|6-methoxy-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole;chloride|COc1ccc2nc(SCC[NH+]3CCCCC3)oc2c1|20|293.412|1.9973|39.7|4|1|0.5333333333333333|5|3|2|20|0|0.8560299141811246|0.6452802887704938|3.644267294739546|-1.10251385107135|1|0|False|1|1
26778|6-methoxy-2-(2-piperidin-1-ylethylsulfanyl)-1,3-benzoxazole|COc1ccc2nc(SCCN3CCCCC3)oc2c1|20|292.40399999999994|3.4144000000000023|38.5|5|0|0.5333333333333333|5|3|2|20|0|0.7895725007254749|0.5637798978972303|2.1606941526274213|-1.7729961650699502|1|0|False|1|1
26779|diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium;chloride|CC[NH+](CC)CCSc1nc2cc(OC)ccc2o1|19|281.401|1.8531999999999995|39.7|4|1|0.5|7|2|2|19|0|0.7863777593636848|0.6395276728996144|3.467218174293748|-1.1383734556127316|1|0|False|1|1
26780|N,N-diethyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethanamine|CCN(CC)CCSc1nc2cc(OC)ccc2o1|19|280.39300000000003|3.270300000000001|38.5|5|0|0.5|7|2|2|19|0|0.7277778408486376|0.5596108851756517|2.2856181742937487|-1.7353951358195734|1|0|False|1|1
26781|2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]ethyl-diethylazanium;chloride|CC[NH+](CC)CCSc1nc2cc(Cl)ccc2o1|18|285.82000000000005|2.498|30.47|3|1|0.4615384615384615|6|2|2|18|0|0.82746451529615|0.5234211631521003|3.5732823943177063|-1.5334314574396617|1|0|False|1|1
26782|2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylethanamine|CCN(CC)CCSc1nc2cc(Cl)ccc2o1|18|284.81200000000007|3.9151000000000034|29.270000000000003|4|0|0.4615384615384615|6|2|2|18|0|0.7521839248298376|0.5090540956541331|2.3221765119647664|-2.163621008769105|1|0|False|1|1
26783|5-methoxy-3-(2-piperidin-1-ium-1-ylethyl)-1,3-benzoxazol-2-one;chloride|COc1ccc2oc(=O)n(CC[NH+]3CCCCC3)c2c1|20|277.34399999999994|0.6718999999999999|48.81|4|1|0.5333333333333333|4|3|2|20|0|0.8934946301016126|0.6355713741045382|3.6106043895558937|-0.791001596930245|1|0|False|1|1
26784|5-methoxy-3-(2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one|COc1ccc2oc(=O)n(CCN3CCCCC3)c2c1|20|276.3359999999999|2.089|47.61|5|0|0.5333333333333333|4|3|2|20|0|0.857627252470103|0.563945982382307|2.084323752951118|-1.3330136507750452|1|0|False|1|1
26785|6-chloro-3-(2-piperidin-1-ium-1-ylethyl)-1,3-benzoxazol-2-one;chloride|O=c1oc2cc(Cl)ccc2n1CC[NH+]1CCCCC1|19|281.76300000000003|1.3166999999999995|39.58|3|1|0.5|3|3|2|19|0|0.9216198611555252|0.5010154978989749|3.7107401323357054|-1.2368769088001634|1|0|False|1|1
26786|6-chloro-3-(2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one|O=c1oc2cc(Cl)ccc2n1CCN1CCCCC1|19|280.755|2.7338000000000005|38.38|4|0|0.5|3|3|2|19|0|0.8676467084394043|0.4941107397198448|2.1012078246433976|-1.8074159128473213|1|0|False|1|1
26789|2-[[4-(trifluoromethyl)phenyl]methyl]guanidine|NC(N)=NCc1ccc(C(F)(F)F)cc1|15|217.194|1.4788000000000003|64.4|1|2|0.2222222222222222|2|1|1|15|0|0.5817228141349499|0.2371981725783493|2.092668888034685|-0.3809552616647733|1|0|False|1|1
26792|2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol|CC(C)NCC(O)c1ccc(O)c(O)c1|15|211.261|1.1291999999999998|72.72|4|4|0.4545454545454545|4|1|1|15|2|0.5632719285067509|0.3237466264031681|2.598742343569429|0.4962933505846134|1|0|True|1|1
26794|2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium;chloride|C[NH+](C)CCn1cccc1C(=O)COc1ccc(Cl)cc1|21|307.801|1.5477000000000003|35.67|3|1|0.3125|7|2|2|21|0|0.7878906960308656|0.5479223825221802|3.105993294486929|-1.024790908829848|1|0|False|1|1
26795|2-(4-chlorophenoxy)-1-[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]ethanone|CN(C)CCn1cccc1C(=O)COc1ccc(Cl)cc1|21|306.793|2.964800000000001|34.47|4|0|0.3125|7|2|2|21|0|0.7376565465127485|0.5386460307138167|2.1842947286459893|-1.4516239149514674|1|0|False|1|1
26797|1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ylbutan-2-one|O=C(CCN1CCOCC1)Cn1cccc1C(=O)c1ccccc1|24|326.396|2.0104999999999995|51.54|5|0|0.3684210526315789|7|3|2|24|0|0.730534509219127|0.6246623961538817|2.2950888479460616|-1.1868064378815832|1|0|False|1|1
26798|3-[2-(4-methoxybenzoyl)pyrrol-1-yl]propyl-dimethylazanium;chloride|COc1ccc(C(=O)c2cccn2CCC[NH+](C)C)cc1|21|287.383|1.2622999999999998|35.67|3|1|0.3529411764705882|7|2|2|21|0|0.7783707471592473|0.5333190029211938|3.0132334509406435|-0.7063263005633237|1|0|False|1|1
26799|[1-[3-(dimethylamino)propyl]pyrrol-2-yl]-(4-methoxyphenyl)methanone|COc1ccc(C(=O)c2cccn2CCCN(C)C)cc1|21|286.375|2.679400000000001|34.47|4|0|0.3529411764705882|7|2|2|21|0|0.7339631368369097|0.525934459525889|2.0545304522444248|-1.1495521732645144|1|0|False|1|1
26804|4-[5-[(2,4-dioxoimidazolidin-1-yl)iminomethyl]furan-2-yl]benzonitrile|N#Cc1ccc(-c2ccc(C=NN3CC(=O)NC3=O)o2)cc1|22|294.27|1.7039799999999998|98.7|5|1|0.0666666666666666|3|3|2|22|0|0.6876281109619273|0.6810797670539055|2.625472807736207|-1.2859636507211956|1|0|False|1|1
26805|1-[[5-(4-aminophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione|Nc1ccc(-c2ccc(C=NN3CC(=O)NC3=O)o2)cc1|21|284.27500000000003|1.4145000000000003|100.93|5|2|0.0714285714285714|3|3|2|21|0|0.505246006174075|0.6759817021184561|2.596079774278323|-0.8438428322457616|1|0|False|1|1
26809|2-[(3,4,5-trimethoxyphenyl)methoxy]ethanamine|COc1cc(COCCN)cc(OC)c1OC|17|241.287|1.1876999999999998|62.94000000000001|5|1|0.5|7|1|1|17|0|0.7263754317438614|0.4940519398722989|1.9544237013168235|0.0820605404551706|1|0|False|1|1
26813|3,3-dimethyl-7-oxo-6-[(2-pyridin-4-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)Cc3ccncc3)C(=O)N2C1C(=O)O|23|335.38500000000005|0.2557999999999995|99.6|5|2|0.4666666666666667|4|3|1|23|6|0.7656572556440951|0.5199332090260442|3.4215063543729904|0.2296467776771653|1|0|False|1|1
26814|2,2-dichloro-N-(4-iodophenyl)acetamide|O=C(Nc1ccc(I)cc1)C(Cl)Cl|13|329.952|3.033400000000001|29.1|1|1|0.125|2|1|1|13|0|0.6555324574971014|0.2231605011448228|2.059164145613222|-1.5048501166985384|1|0|False|1|1
26816|1-(4-ethoxy-2-hydroxyphenyl)heptan-1-one|CCCCCCC(=O)c1ccc(OCC)cc1O|18|250.338|3.944000000000004|46.53|3|1|0.5333333333333333|8|1|1|18|0|0.5611294080226374|0.3868696720212651|1.8513978875303767|0.0465626278962333|1|0|False|1|1
26817|1-(2-hydroxy-4-propoxyphenyl)heptan-1-one|CCCCCCC(=O)c1ccc(OCCC)cc1O|19|264.36499999999995|4.334100000000005|46.53|3|1|0.5625|9|1|1|19|0|0.5329983708393103|0.3494398166273899|1.9017162875012943|0.0732109120115368|1|0|False|1|1
26819|N-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N(C)C=O)CC2|29|399.4430000000002|2.823700000000001|74.30000000000001|6|0|0.3636363636363636|6|3|2|29|2|0.695721293901593|0.6661606831282079|3.254446069363661|0.8654995341746724|1|0|False|1|1
26820|4,6-diiodo-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(I)cc(I)cc2[nH]1|15|437.92800000000005|3.7909000000000006|28.68|1|1|0.125|0|2|2|15|0|0.6240449752273449|0.3056900972959872|3.120988118803916|-1.1220800040538068|1|0|False|1|1
26821|5-bromo-4-nitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1c(Br)ccc2[nH]c(C(F)(F)F)nc12|17|310.029|3.2524|71.82|3|1|0.125|1|2|2|17|0|0.6489292439687565|0.5159301716464316|2.83422350491748|-1.3393592086005293|1|0|False|1|1
26822|5,6-dibromo-4,7-dichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)c(Br)c(Br)c(Cl)c2[nH]1|17|412.818|5.4135|28.68|1|1|0.125|0|2|2|17|0|0.4544088016856509|0.3014698459796747|3.2972595888335627|-0.7564009669078764|0|0|False|1|1
26823|4,5,7-tribromo-6-chloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Br)c(Br)c(Cl)c(Br)c2[nH]1|17|457.2690000000001|5.522600000000001|28.68|1|1|0.125|0|2|2|17|0|0.4097030024994654|0.3076932234398351|3.295075672749646|-0.6438538044605823|0|0|False|1|1
26824|trimethyl-[3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium;iodide|C[N+](C)(C)CCCC1CC2c3ccccc3C1c1ccccc12|23|306.473|4.770100000000005|0.0|0|0|0.4545454545454545|4|5|2|23|2|0.713795569246366|0.3251687747995786|3.757796749029508|0.4671527272060479|1|0|False|1|1
26825|trimethyl-[3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]azanium|C[N+](C)(C)CCCC1CC2c3ccccc3C1c1ccccc12|23|306.473|4.770100000000005|0.0|0|0|0.4545454545454545|4|5|2|23|2|0.713795569246366|0.3251687747995786|3.757796749029508|0.4671527272060479|1|0|False|1|1
26827|2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC1c2ccccc2CC1Cc1ccccc1|22|296.434|2.3038000000000007|13.670000000000002|1|1|0.4|6|3|2|22|4|0.8634423328929918|0.3016674833067786|3.772550623337058|0.751503382380459|1|0|False|1|1
26828|2-[[(1S,2R)-2-benzyl-2,3-dihydro-1H-inden-1-yl]oxy]-N,N-dimethylethanamine|CN(C)CCOC1c2ccccc2CC1Cc1ccccc1|22|295.426|3.720900000000003|12.47|2|0|0.4|6|3|2|22|4|0.8050911019744375|0.2999829534611196|2.930884036798597|0.4105309012601863|1|0|False|1|1
26829|dimethyl-[1-(3-phenyl-1,2-oxazol-5-yl)ethyl]azanium;chloride|CC(c1cc(-c2ccccc2)no1)[NH+](C)C|16|217.292|1.5470999999999993|30.47|2|1|0.3076923076923077|3|2|2|16|2|0.8451628591276314|0.3592136261392464|3.571593084729229|-0.8789223229574|1|0|False|1|1
26830|N,N-dimethyl-1-(3-phenyl-1,2-oxazol-5-yl)ethanamine|CC(c1cc(-c2ccccc2)no1)N(C)C|16|216.284|2.964200000000001|29.270000000000003|3|0|0.3076923076923077|3|2|2|16|2|0.7895216171525669|0.3723191643317061|2.674510007806152|-1.088141272910106|1|0|False|1|1
26831|3-phenyl-5-(1-piperidin-1-ium-1-ylethyl)-1,2-oxazole;chloride|CC(c1cc(-c2ccccc2)no1)[NH+]1CCCCC1|19|257.357|2.4714|30.47|2|1|0.4375|3|3|2|19|2|0.915338793861877|0.3801608214175754|3.914363552905416|-0.746404318788342|1|0|False|1|1
26832|3-phenyl-5-(1-piperidin-1-ylethyl)-1,2-oxazole|CC(c1cc(-c2ccccc2)no1)N1CCCCC1|19|256.34899999999993|3.8885000000000014|29.270000000000003|3|0|0.4375|3|3|2|19|2|0.8339942912068417|0.3902697992840893|2.5704138276306896|-1.3057280144855528|1|0|False|1|1
26833|4-[1-(3-phenyl-1,2-oxazol-5-yl)ethyl]morpholin-4-ium;chloride|CC(c1cc(-c2ccccc2)no1)[NH+]1CCOCC1|19|259.329|1.3176999999999992|39.7|3|1|0.4|3|3|2|19|2|0.9033471172629676|0.4895913135911285|3.973251739718601|-0.9291670288832314|1|0|False|1|1
26834|4-[1-(3-phenyl-1,2-oxazol-5-yl)ethyl]morpholine|CC(c1cc(-c2ccccc2)no1)N1CCOCC1|19|258.321|2.7348|38.5|4|0|0.4|3|3|2|19|2|0.8481836436258208|0.4828486421968166|2.6554366298284897|-1.5396849961508632|1|0|False|1|1
26835|[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-diethylazanium;chloride|CC[NH+](CC)Cc1cc(-c2ccc(Cl)cc2)no1|18|265.764|2.4197000000000006|30.47|2|1|0.3571428571428571|5|2|2|18|0|0.9000718054790716|0.4140093894534014|3.2916190459014167|-1.2957880824273278|1|0|False|1|1
26836|N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-N-ethylethanamine|CCN(CC)Cc1cc(-c2ccc(Cl)cc2)no1|18|264.75600000000003|3.836800000000003|29.270000000000003|3|0|0.3571428571428571|5|2|2|18|0|0.821759476364682|0.4252115545048595|2.0423213083448566|-2.028202160546494|1|0|False|1|1
26837|3-amino-3-(furan-2-yl)-1,1-diphenylpropan-1-ol|NC(CC(O)(c1ccccc1)c1ccccc1)c1ccco1|22|293.36600000000004|3.6056000000000026|59.39|3|2|0.1578947368421052|5|3|3|22|2|0.7552547038708013|0.6923154425219166|2.736461524259962|-0.4735989035977317|1|0|False|1|1
26842|N-(3-iodo-9H-fluoren-2-yl)acetamide|CC(=O)Nc1cc2c(cc1I)-c1ccccc1C2|18|349.17100000000005|3.820800000000002|29.1|1|1|0.1333333333333333|1|3|2|18|0|0.6652054497190325|0.3005052724748763|2.273492349068839|-0.51117358733515|1|0|False|1|1
26844|4-ethyl-5-imino-N,N-dimethyl-4-naphthalen-1-ylheptan-1-amine|CCC(=N)C(CC)(CCCN(C)C)c1cccc2ccccc12|23|310.485|5.2591700000000055|27.090000000000003|2|1|0.4761904761904761|8|2|2|23|2|0.6615783328907677|0.4158936746635574|3.1403195265855004|-0.2804702487620695|0|0|False|1|1
26845|2-[4-[[3-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoyl]oxyethyl-diethylazanium;dichloride|CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1|39|542.6770000000004|0.816900000000004|119.68|6|4|0.4482758620689655|16|2|2|39|0|0.1842402563885998|0.3863233279986603|3.5707616121184618|-0.4445131522098487|0|0|False|1|1
26847|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)ethyl]azanium|C[NH+](C)CCc1cc(-c2ccccn2)no1|16|218.28000000000003|0.4236|43.36|3|1|0.3333333333333333|4|2|2|16|0|0.8087043842527569|0.4955734523647341|3.431429746251343|-1.2228656050754936|1|0|False|1|1
26848|N,N-dimethyl-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)ethanamine|CN(C)CCc1cc(-c2ccccn2)no1|16|217.272|1.8407|42.16|4|0|0.3333333333333333|4|2|2|16|0|0.7833277433308522|0.4930965901341498|2.303221050599168|-1.4532164888011188|1|0|False|1|1
26849|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)ethyl]azanium|CC[NH+](CC)CCc1cc(-c2ccccn2)no1|18|246.334|1.2038|43.36|3|1|0.4285714285714285|6|2|2|18|0|0.832729065626007|0.5368594465658393|3.5418985620865886|-1.1570332416404383|1|0|False|1|1
26850|N,N-diethyl-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)ethanamine|CCN(CC)CCc1cc(-c2ccccn2)no1|18|245.326|2.6209000000000007|42.16|4|0|0.4285714285714285|6|2|2|18|0|0.7842417532314488|0.5304580660706869|2.3303441242167686|-1.7131253573879943|1|0|False|1|1
26851|1-[4-[2-(diethylamino)ethoxy]phenyl]ethanone|CCN(CC)CCOc1ccc(C(C)=O)cc1|17|235.327|2.609800000000001|29.54|3|0|0.5|7|1|1|17|0|0.680335810464782|0.2920454127657327|1.707920918992766|-1.2123438709710588|1|0|False|1|1
26852|5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one|O=c1[nH]c2cc(C(F)(F)F)ccc2o1|14|203.119|2.1399|46.0|2|1|0.125|0|2|2|14|0|0.7123980976442947|0.3282049250818511|2.310187063424932|-1.1212146336783573|1|0|False|1|1
26853|5-bromo-3H-1,3-benzoxazol-2-one|O=c1[nH]c2cc(Br)ccc2o1|11|214.018|1.8836|46.0|2|1|0.0|0|2|2|11|0|0.7270885626341016|0.3301646612872466|2.3094355720292405|-0.5196268513864545|1|0|False|1|1
26854|5-chloro-3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one|O=c1oc2ccc(Cl)cc2n1CCCN1CCN(CCO)CC1|23|339.8230000000001|1.2478999999999991|61.85000000000001|6|1|0.5625|6|3|2|23|0|0.8578889742690747|0.7241131637568472|2.248895717029777|-1.4416169813445654|1|0|False|1|1
26855|3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one|O=c1oc2ccccc2n1CCCN1CCN(CCO)CC1|22|305.378|0.5944999999999996|61.85000000000001|6|1|0.5625|6|3|2|22|0|0.8464269331764661|0.6894051691484798|2.1254324918021403|-1.2881363848735454|1|0|False|1|1
26859|5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-oxazolidin-2-one|O=C1NCC(CCN2CCN(c3ccccc3)CC2)O1|20|275.3520000000001|1.3070999999999997|44.81|4|1|0.5333333333333333|4|3|1|20|2|0.8996010999364591|0.4455542993382689|2.6642757111608617|-0.7752490240674498|1|0|False|1|1
26864|5-[(4-chlorophenyl)methylidene]-3-methylimidazolidine-2,4-dione|CN1C(=O)NC(=Cc2ccc(Cl)cc2)C1=O|16|236.658|1.8625|49.41|2|1|0.0909090909090909|1|2|1|16|0|0.5977841401588345|0.2542404386289508|2.1699292445791016|-0.7760036013383188|1|0|False|1|1
26866|N-(9H-fluoren-2-yl)-N-oxidoacetamide;manganese(2+)|CC(=O)N([O-])c1ccc2c(c1)Cc1ccccc1-2|18|238.266|3.108500000000002|43.370000000000005|2|0|0.1333333333333333|1|3|2|18|0|0.6112222162377399|0.2961188680255653|2.650596421467029|-0.4409350657536499|1|0|False|1|1
26867|N-(9H-fluoren-2-yl)-N-oxidoacetamide;nickel(2+)|CC(=O)N([O-])c1ccc2c(c1)Cc1ccccc1-2|18|238.266|3.108500000000002|43.370000000000005|2|0|0.1333333333333333|1|3|2|18|0|0.6112222162377399|0.2961188680255653|2.650596421467029|-0.4409350657536499|1|0|False|1|1
26868|cobalt(2+);N-(9H-fluoren-2-yl)-N-oxidoacetamide|CC(=O)N([O-])c1ccc2c(c1)Cc1ccccc1-2|18|238.266|3.108500000000002|43.370000000000005|2|0|0.1333333333333333|1|3|2|18|0|0.6112222162377399|0.2961188680255653|2.650596421467029|-0.4409350657536499|1|0|False|1|1
26869|copper;N-(9H-fluoren-2-yl)-N-oxidoacetamide|CC(=O)N([O-])c1ccc2c(c1)Cc1ccccc1-2|18|238.266|3.108500000000002|43.370000000000005|2|0|0.1333333333333333|1|3|2|18|0|0.6112222162377399|0.2961188680255653|2.650596421467029|-0.4409350657536499|1|0|False|1|1
26871|7,12-dimethylbenzo[a]anthracen-4-ol|Cc1c2ccccc2c(C)c2c1ccc1c(O)cccc12|21|272.347|5.468640000000004|20.23|1|1|0.1|0|4|4|21|0|0.3322898394796794|0.2391440687190667|2.08951362043217|0.4615410697031096|0|0|False|1|1
26879|(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole|c1ccc(C2CN3CCSC3=N2)cc1|14|204.298|2.1461|15.6|3|0|0.3636363636363636|1|3|1|14|2|0.6962524977611555|0.193900094821137|2.9495429972708376|-0.4683931707624357|1|0|False|1|1
26880|N-(5-phenylthiophen-2-yl)acetamide|CC(=O)Nc1ccc(-c2ccccc2)s1|15|217.293|3.3735000000000017|29.1|2|1|0.0833333333333333|2|2|2|15|0|0.8205628087812089|0.3361552229153784|1.900908431862952|-1.1605760885090532|1|0|False|1|1
26881|(2-hydroxy-5-methoxyphenyl)-phenylmethanone|COc1ccc(O)c(C(=O)c2ccccc2)c1|17|228.247|2.631800000000001|46.53|3|1|0.0714285714285714|3|2|2|17|0|0.8212834753282111|0.5037011210668326|1.552304081840557|-0.1885696728276353|1|0|False|1|1
26884|3-(3,4-dimethoxyphenyl)prop-2-enamide|COc1ccc(C=CC(N)=O)cc1OC|15|207.229|1.2023|61.55|3|1|0.1818181818181818|4|1|1|15|0|0.7544952483533911|0.3828552586843254|1.849306101918362|0.157348135191|1|0|False|1|1
26885|1-phenyl-4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)butan-1-one;chloride|O=C(CCC[NH+]1CC=C(c2ccccc2)CC1)c1ccccc1|23|306.42900000000003|3.021700000000001|21.51|1|1|0.2857142857142857|6|3|2|23|2|0.8140643553990559|0.338403664499274|3.498944201359256|-0.0767711542405217|1|0|False|1|1
26886|1-phenyl-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one|O=C(CCCN1CC=C(c2ccccc2)CC1)c1ccccc1|23|305.421|4.438800000000004|20.31|2|0|0.2857142857142857|6|3|2|23|0|0.7354330232765031|0.3373903100480594|1.953258551254376|-0.5308587865638218|1|0|False|1|1
26891|2-[2-(dimethylamino)ethyl]-3-methyl-2-(4-methylphenyl)butanenitrile|Cc1ccc(C(C#N)(CCN(C)C)C(C)C)cc1|18|244.382|3.3641000000000023|27.03|2|0|0.5625|5|1|1|18|2|0.7938016277149802|0.2355310006276622|2.835586766142044|-0.4058796314896333|1|0|False|1|1
26892|2-[2-(dimethylamino)ethyl]-3-methyl-2-(4-propylphenyl)butanenitrile|CCCc1ccc(C(C#N)(CCN(C)C)C(C)C)cc1|20|272.4359999999999|4.008180000000004|27.03|2|0|0.6111111111111112|7|1|1|20|2|0.749657693227957|0.2449316222454848|2.854239379131309|-0.23025873862884|1|0|False|1|1
26893|2-[2-(dimethylamino)ethyl]-3-methyl-2-(4-propan-2-ylphenyl)butanenitrile|CC(C)c1ccc(C(C#N)(CCN(C)C)C(C)C)cc1|20|272.4359999999999|4.179080000000004|27.03|2|0|0.6111111111111112|6|1|1|20|2|0.776513891249766|0.2455303279061428|2.889784613770884|-0.31502630774973|1|0|False|1|1
26894|2-[2-(dimethylamino)ethyl]-3-methyl-2-[4-(2-methylpropyl)phenyl]butanenitrile|CC(C)Cc1ccc(C(C#N)(CCN(C)C)C(C)C)cc1|21|286.463|4.254180000000004|27.03|2|0|0.631578947368421|7|1|1|21|2|0.748804886041135|0.2488085574922171|2.892118119922957|-0.1644138652264762|1|0|False|1|1
26895|2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile|CC(C)C(C#N)(CCN(C)C)c1ccc(Cl)cc1|18|264.8|3.709080000000003|27.03|2|0|0.5333333333333333|5|1|1|18|2|0.8106948708802605|0.2410351016378709|2.855937727680505|-0.5586148448231333|1|0|False|1|1
26896|2-[2-(dimethylamino)ethyl]-3-methyl-2-(4-methylphenyl)butanamide|Cc1ccc(C(CCN(C)C)(C(N)=O)C(C)C)cc1|19|262.397|2.32582|46.33|2|1|0.5625|6|1|1|19|2|0.8549643725849244|0.3273102998530158|2.957122168290029|-0.350357880019042|1|0|False|1|1
26897|2-[2-(dimethylamino)ethyl]-3-methyl-2-(4-propylphenyl)butanamide|CCCc1ccc(C(CCN(C)C)(C(N)=O)C(C)C)cc1|21|290.451|2.969900000000001|46.33|2|1|0.6111111111111112|8|1|1|21|2|0.7998237075692441|0.3277135829683353|2.9677131748680114|-0.1883876726726285|1|0|False|1|1
26898|2-[2-(dimethylamino)ethyl]-3-methyl-2-(4-propan-2-ylphenyl)butanamide|CC(C)c1ccc(C(CCN(C)C)(C(N)=O)C(C)C)cc1|21|290.451|3.1408000000000014|46.33|2|1|0.6111111111111112|7|1|1|21|2|0.8382836747379036|0.3393696182073033|3.003518159882997|-0.2691186908829999|1|0|False|1|1
26899|2-[2-(dimethylamino)ethyl]-3-methyl-2-[4-(2-methylpropyl)phenyl]butanamide|CC(C)Cc1ccc(C(CCN(C)C)(C(N)=O)C(C)C)cc1|22|304.478|3.2159000000000013|46.33|2|1|0.631578947368421|8|1|1|22|2|0.8013292941746759|0.33323437818614|3.002647117761289|-0.1274389783320182|1|0|False|1|1
26900|2-(4-tert-butylphenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanamide|CC(C)C(CCN(C)C)(C(N)=O)c1ccc(C(C)(C)C)cc1|22|304.478|3.3149000000000024|46.33|2|1|0.631578947368421|6|1|1|22|2|0.8761157987796937|0.345579366717413|3.0391001123166417|-0.352175439576809|1|0|False|1|1
26901|2-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-methylbutanamide|COc1ccc(C(CCN(C)C)(C(N)=O)C(C)C)cc1|20|278.396|2.026|55.56|3|1|0.5625|7|1|1|20|2|0.8299853524243352|0.4237967873601521|2.911964584743308|-0.20749272223994|1|0|False|1|1
26902|2-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-3-methylbutanamide|CC(C)C(CCN(C)C)(C(N)=O)c1ccc(F)cc1|19|266.36|2.1564999999999994|46.33|2|1|0.5333333333333333|6|1|1|19|2|0.8573249811793314|0.3279740515601834|2.9838092452131075|-0.6133100096291472|1|0|False|1|1
26903|N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine|CC(C)N(CCc1c[nH]c2ccccc12)C(C)C|18|244.382|3.829200000000003|19.03|1|1|0.5|5|2|2|18|0|0.8466272400264471|0.3069787744132185|2.114693579838068|-0.6087744133015294|1|0|False|1|1
26907|N-hydroxy-2-(4-prop-2-enoxyphenyl)acetamide|C=CCOc1ccc(CC(=O)NO)cc1|15|207.229|1.2993|58.56|3|2|0.1818181818181818|5|1|1|15|0|0.4344053788974088|0.3947064407571117|1.971937514408312|-0.5063076379397266|1|0|False|1|1
26908|2-(4-tert-butylphenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile|CC(C)C(C#N)(CCN(C)C)c1ccc(C(C)(C)C)cc1|21|286.463|4.3531800000000045|27.03|2|0|0.631578947368421|5|1|1|21|2|0.8041767703908791|0.2472710745628732|2.928404034008871|-0.3998520627210191|1|0|False|1|1
26909|2-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-methylbutanenitrile|COc1ccc(C(C#N)(CCN(C)C)C(C)C)cc1|19|260.381|3.064280000000002|36.26|3|0|0.5625|6|1|1|19|2|0.7884013988239049|0.3174224123732866|2.792737534805866|-0.2525730574342316|1|0|False|1|1
26910|2-(4-chlorophenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanamide|CC(C)C(CCN(C)C)(C(N)=O)c1ccc(Cl)cc1|19|282.815|2.6708000000000007|46.33|2|1|0.5333333333333333|6|1|1|19|2|0.8718796683310159|0.3358036638981121|2.976659091366953|-0.4950543979139368|1|0|False|1|1
26911|2-[5-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3,6-dimethyl-1,3-benzothiazole;iodide|Cc1ccc2c(c1)SC(=CC=CC=Cc1sc3cc(C)ccc3[n+]1C)N2C|27|391.58500000000015|5.995540000000005|7.12|3|0|0.1739130434782608|3|4|3|27|0|0.3994725932619708|0.3347825360550461|3.1693952925073523|-0.6164939124318479|0|0|False|1|1
26912|2-[5-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3,6-dimethyl-1,3-benzothiazole|Cc1ccc2c(c1)SC(=CC=CC=Cc1sc3cc(C)ccc3[n+]1C)N2C|27|391.58500000000015|5.995540000000005|7.12|3|0|0.1739130434782608|3|4|3|27|0|0.3994725932619708|0.3347825360550461|3.1693952925073523|-0.6164939124318479|0|0|False|1|1
26913|3-ethyl-2-[5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;iodide|CCN1C(=CC=CC=Cc2sc3cc(OC)ccc3[n+]2CC)Sc2cc(OC)ccc21|31|451.63700000000017|6.268900000000006|25.58|5|0|0.24|7|4|3|31|0|0.3123121111698451|0.6398315334236563|3.1081804538184734|-0.6900953449953514|0|1|False|1|1
26914|3-ethyl-2-[5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole|CCN1C(=CC=CC=Cc2sc3cc(OC)ccc3[n+]2CC)Sc2cc(OC)ccc21|31|451.63700000000017|6.268900000000006|25.58|5|0|0.24|7|4|3|31|0|0.3123121111698451|0.6398315334236563|3.1081804538184734|-0.6900953449953514|0|1|False|1|1
26915|6-chloro-2-[5-(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole;iodide|CN1C(=CC=CC=Cc2sc3cc(Cl)ccc3[n+]2C)Sc2cc(Cl)ccc21|27|432.4210000000001|6.685500000000005|7.12|3|0|0.0952380952380952|3|4|3|27|0|0.3364738339524114|0.3411724893529416|3.1976504373624968|-0.7022850174014406|0|0|False|1|1
26917|3-phenyl-3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]piperidine-2,6-dione|O=C1CCC(c2ccccc2)(C2CCN(CC=Cc3ccccc3)CC2)C(=O)N1|29|388.5110000000001|3.786400000000002|49.41|3|1|0.36|5|4|2|29|2|0.7931859603519|0.6532737642942145|2.962444734522032|-0.0966294787539689|1|0|False|1|1
26918|1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione|O=C1CN(N=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1|22|338.15000000000003|3.1391000000000018|74.91|4|1|0.0714285714285714|3|3|2|22|0|0.690060986704339|0.7156833135991532|2.6004330346061124|-1.240851845036559|1|0|False|1|1
26919|1,2,4-tributylbenzene|CCCCc1ccc(CCCC)c(CCCC)c1|18|246.4379999999999|5.714400000000007|0.0|0|0|0.6666666666666666|9|1|1|18|0|0.5229309004501971|0.191007917585318|1.8843421228244936|0.3812895205912|0|0|False|1|1
26929|4-decoxy-3,5-dimethoxybenzamide|CCCCCCCCCCOc1c(OC)cc(C(N)=O)cc1OC|24|337.4600000000001|4.322200000000003|70.78|4|1|0.631578947368421|13|1|1|24|0|0.5441005297062502|0.4086213614756651|1.9556022643803743|-0.1382432214967125|1|0|False|1|1
26930|5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole;chloride|Clc1ccc2oc(SCC[NH+]3CCCCC3)nc2c1|19|297.831|2.642100000000001|30.47|3|1|0.5|4|3|2|19|0|0.880244477991778|0.5138496993447319|3.7474239435245176|-1.452326198898379|1|0|False|1|1
26931|5-chloro-2-(2-piperidin-1-ylethylsulfanyl)-1,3-benzoxazole|Clc1ccc2oc(SCCN3CCCCC3)nc2c1|19|296.8229999999999|4.059200000000003|29.270000000000003|4|0|0.5|4|3|2|19|0|0.7958246592194289|0.4991528504961932|2.1843736687992426|-2.15809705573901|1|0|False|1|1
26935|1-(2-pyridin-2-ylethyl)-2,3-dihydroindole|c1ccc(CCN2CCc3ccccc32)nc1|17|224.30700000000004|2.6868000000000007|16.130000000000003|2|0|0.2666666666666666|3|3|2|17|0|0.7965375501270375|0.2680811078671459|1.8871181655509623|-1.6733027912905356|1|0|False|1|1
26936|1-(4-hydroxyphenyl)-2-phenyl-4-propan-2-ylpyrazolidine-3,5-dione|CC(C)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O|23|310.35300000000007|2.959200000000001|60.85|3|1|0.2222222222222222|3|3|2|23|2|0.8866794876511633|0.5862374409918107|2.900612315047038|0.0657630517183521|1|0|True|1|1
26937|1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol|CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1|17|255.789|2.831200000000001|23.47|2|1|0.5714285714285714|5|1|1|17|4|0.8747482033455146|0.2742820465408705|3.056711396067781|-0.3640983083566118|1|0|False|1|1
26940|4-(2,4-dichlorophenoxy)aniline|Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1|16|254.116|4.3679000000000014|35.25|2|1|0.0|2|2|2|16|0|0.8074181641013488|0.3670025332107567|1.6237792445791008|-0.9042485630233436|1|0|True|1|1
26943|11-[2-(diethylamino)ethyl]-5H-benzo[b][1,4]benzodiazepin-6-one|CCN(CC)CCN1c2ccccc2NC(=O)c2ccccc21|23|309.41300000000007|3.7322000000000015|35.58|3|1|0.3157894736842105|5|3|2|23|0|0.9138249880468804|0.5581342968341372|2.138650961785024|-0.816524484684726|1|0|False|1|1
26953|1-(4-chlorophenyl)propan-2-yl-(furan-2-ylmethyl)azanium;chloride|CC(Cc1ccc(Cl)cc1)[NH2+]Cc1ccco1|17|250.749|2.627600000000001|29.75|1|1|0.2857142857142857|5|2|2|17|2|0.8687653144967629|0.3386918934358521|3.419168082901203|-0.7951586722886178|1|0|False|1|1
26954|1-(4-chlorophenyl)-N-(furan-2-ylmethyl)propan-2-amine|CC(Cc1ccc(Cl)cc1)NCc1ccco1|17|249.741|3.653800000000002|25.17|2|1|0.2857142857142857|5|2|2|17|2|0.8750783999341704|0.3928724463556042|2.2856060734820502|-1.2862478964453885|1|0|False|1|1
26959|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium|CC[NH+](CC)CCc1cc(-c2cccnc2)no1|18|246.334|1.2037999999999998|43.36|3|1|0.4285714285714285|6|2|2|18|0|0.832729065626007|0.5368594465658393|3.5240956035067086|-1.3096771888426613|1|0|False|1|1
26960|N,N-diethyl-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethanamine|CCN(CC)CCc1cc(-c2cccnc2)no1|18|245.326|2.6209000000000007|42.16|4|0|0.4285714285714285|6|2|2|18|0|0.7842417532314488|0.5304580660706869|2.312541165636887|-1.8657693045902168|1|0|False|1|1
26961|[2-(2,6-dimethyl-4-phenylmethoxyanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1c(C)cc(OCc2ccccc2)cc1C|25|341.475|2.74564|42.77|2|2|0.3809523809523809|8|2|2|25|0|0.7752532072667949|0.4831416000795975|2.8876835438689508|-0.7545970652630719|1|0|False|1|1
26962|2-(diethylamino)-N-(2,6-dimethyl-4-phenylmethoxyphenyl)acetamide|CCN(CC)CC(=O)Nc1c(C)cc(OCc2ccccc2)cc1C|25|340.46700000000004|4.162740000000003|41.57000000000001|3|1|0.3809523809523809|8|2|2|25|0|0.7842872359338322|0.5838934089454242|1.955354752660158|-1.320590402151672|1|0|False|1|1
26971|2-[2-(4-fluorobenzoyl)pyrrol-1-yl]ethyl-dimethylazanium;chloride|C[NH+](C)CCn1cccc1C(=O)c1ccc(F)cc1|19|261.32|1.0027000000000006|26.44|2|1|0.2666666666666666|5|2|2|19|0|0.7986940594999437|0.3889494479864893|3.114116868052818|-1.1007099214289895|1|0|False|1|1
26972|[1-[2-(dimethylamino)ethyl]pyrrol-2-yl]-(4-fluorophenyl)methanone|CN(C)CCn1cccc1C(=O)c1ccc(F)cc1|19|260.31199999999995|2.4198000000000004|25.24|3|0|0.2666666666666666|5|2|2|19|0|0.7713862094854002|0.4050905967555755|2.088075068343094|-1.5724727176686746|1|0|False|1|1
26976|dipotassium;9,10-dioxoanthracene-1,8-disulfonate|O=C1c2cccc(S(=O)(=O)[O-])c2C(=O)c2c1cccc2S(=O)(=O)[O-]|24|366.328|0.2702000000000002|148.54|8|0|0.0|2|3|2|24|0|0.5866775308210842|0.3538882569132873|3.049830640528479|-0.0628833624156666|1|0|True|1|1
26980|4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CSc1nc(N)nc(C(Cl)(Cl)Cl)n1|13|259.54900000000004|2.0024|64.69|5|1|0.4|1|1|1|13|0|0.6171968215467915|0.4066901737976725|3.061574139149098|-1.2119937277601076|1|0|False|1|1
26981|2,4-bis(methylsulfanyl)-6-(trichloromethyl)-1,3,5-triazine|CSc1nc(SC)nc(C(Cl)(Cl)Cl)n1|14|290.628|3.142100000000001|38.67|5|0|0.5|2|1|1|14|0|0.6178619558643164|0.3407733524243003|3.1674535586651107|-0.9718160539721216|1|0|False|1|1
26986|but-2-enedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine|CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1|24|343.898|5.104400000000005|12.47|2|0|0.4285714285714285|6|3|2|24|4|0.7227145221154114|0.3155886783215537|3.0104067152072087|-0.4041848092010042|0|0|False|1|1
26987|(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine|CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1|24|343.898|5.104400000000005|12.47|2|0|0.4285714285714285|6|3|2|24|4|0.7227145221154114|0.3155886783215537|3.0104067152072087|-0.4041848092010042|0|0|False|1|1
26996|butyl-[2-(2,6-dimethyl-4-phenylmethoxyanilino)-2-oxoethyl]azanium;chloride|CCCC[NH2+]CC(=O)Nc1c(C)cc(OCc2ccccc2)cc1C|25|341.475|3.1844400000000013|54.94|2|2|0.3809523809523809|9|2|2|25|0|0.6883812606254234|0.4585356838429283|2.777010066079134|-0.7395204667138718|1|0|False|1|1
26997|2-(butylamino)-N-(2,6-dimethyl-4-phenylmethoxyphenyl)acetamide|CCCCNCC(=O)Nc1c(C)cc(OCc2ccccc2)cc1C|25|340.46700000000004|4.210640000000003|50.36|3|2|0.3809523809523809|9|2|2|25|0|0.6723775848000962|0.5522847078571762|1.931101723717271|-1.0788786301357762|1|0|False|1|1
26999|2-(2-ethoxyanilino)-N,N-diethylacetamide|CCOc1ccccc1NCC(=O)N(CC)CC|18|250.342|2.3656000000000006|41.57|3|1|0.5|7|1|1|18|0|0.8074474538680624|0.384414984877147|1.88327727214576|-1.9144949032854173|1|0|False|1|1
27001|2-(4-amino-2-butoxybenzoyl)oxyethyl-diethylazanium;chloride|CCCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC|22|309.4300000000001|1.5292000000000003|65.99|4|2|0.5882352941176471|10|1|1|22|0|0.3907006451248636|0.4041868907505861|3.2139195740846134|-0.3983857013157045|1|0|False|1|1
27002|5-benzyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione|CN1C(=O)C(Cc2ccccc2)C(=O)N(C)C1=O|18|246.266|0.8956999999999999|57.690000000000005|3|0|0.3076923076923077|2|2|1|18|0|0.728265680962863|0.2882176957129552|2.196699884390659|-0.2906445554698555|1|0|False|1|1
27011|2,4-dibromo-1-methoxybenzene|COc1ccc(Br)cc1Br|10|265.932|3.220200000000001|9.23|1|0|0.1428571428571428|1|1|1|10|0|0.7577781098003024|0.1250604082462192|1.6011206487267948|-0.4200935409184599|1|0|False|1|1
27014|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethyl-2-nitrobenzamide|CCN(C(=O)c1ccccc1[N+](=O)[O-])c1c(C)n(C)n(-c2ccccc2)c1=O|28|380.40400000000005|3.0593200000000014|90.38|6|0|0.2|5|3|3|28|0|0.5024445449040413|0.7103170745918793|2.4195110411661584|-1.6968057671266357|1|0|False|1|1
27015|[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylethyl]-dimethylazanium;chloride|C[NH+](C)C(Cc1ccc2c(c1)OCCO2)c1ccccc1|21|284.379|1.8861|22.9|2|1|0.3333333333333333|4|3|2|21|2|0.9263034868321384|0.3833913000949142|3.298287422751277|-0.2109686460722523|1|0|False|1|1
27016|2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethyl-1-phenylethanamine|CN(C)C(Cc1ccc2c(c1)OCCO2)c1ccccc1|21|283.371|3.303200000000002|21.700000000000003|3|0|0.3333333333333333|4|3|2|21|2|0.8590691034919407|0.3950092170313894|2.478778973823154|-0.3487259332419619|1|0|False|1|1
27017|2,4-bis(methylsulfanyl)-6-phenyl-1,3,5-triazine|CSc1nc(SC)nc(-c2ccccc2)n1|16|249.36400000000003|2.982400000000001|38.67|5|0|0.1818181818181818|3|2|2|16|0|0.7818822583903873|0.4972384203811666|2.2006300806995025|-1.3065576131278689|1|0|False|1|1
27018|N',N'-diethyl-N-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]ethane-1,2-diamine|CCN(CC)CCNCCOc1cc(C)nn1-c1ccccc1|23|316.449|2.490919999999999|42.32|5|1|0.5|10|2|2|23|0|0.6839664196481448|0.5418539712523025|2.294548164582226|-1.6380624419392134|1|0|False|1|1
27019|2-[methyl-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl]amino]ethanol|Cc1cc(OCCN(C)CCO)n(-c2ccccc2)n1|20|275.35200000000003|1.48362|50.52|5|1|0.4|7|2|2|20|0|0.8314164070876642|0.6958770619506583|2.267514985674838|-1.6304212135619949|1|0|False|1|1
27020|2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br|29|647.8950000000001|6.715800000000003|75.99000000000001|5|2|0.05|0|5|3|29|0|0.2653611049563885|0.6754276509719728|3.663373184748277|0.4644640200997139|0|1|False|1|1
27021|3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one|CC12CCC(C(=Cc3ccccc3)C1=O)C2(C)C|18|240.346|4.095200000000003|17.07|1|0|0.4705882352941176|1|3|1|18|4|0.6754932749861062|0.1416500611079894|3.775651208292518|1.014902873826089|1|0|False|1|1
27022|4-methoxy-N'-phenylbenzohydrazide|COc1ccc(C(=O)NNc2ccccc2)cc1|18|242.278|2.4521000000000006|50.36|3|2|0.0714285714285714|4|2|2|18|0|0.8095942571682463|0.555816418995375|1.4929580295422102|-1.3814254880996553|1|0|False|1|1
27023|4-chloro-N'-phenylbenzohydrazide|O=C(NNc1ccccc1)c1ccc(Cl)cc1|17|246.697|3.096900000000001|41.13|2|2|0.0|3|2|2|17|0|0.8174775828187568|0.4126796099596563|1.5023187011498198|-1.7748291315529412|1|0|False|1|1
27024|2-(9-hydroxyfluoren-9-yl)propylazanium;chloride|CC(C[NH3+])C1(O)c2ccccc2-c2ccccc21|18|240.326|1.7809000000000004|47.870000000000005|1|2|0.25|2|3|2|18|2|0.8256153569572109|0.3242488987874606|3.303994515010822|0.3531434104934778|1|0|False|1|1
27025|9-(1-aminopropan-2-yl)fluoren-9-ol|CC(CN)C1(O)c2ccccc2-c2ccccc21|18|239.318|2.497700000000001|46.25|2|2|0.25|2|3|2|18|2|0.845461823982185|0.3888281720265444|2.880272343065119|0.4146990467545612|1|0|False|1|1
27047|2,5-dinitro-9H-fluorene|O=[N+]([O-])c1ccc2c(c1)Cc1cccc([N+](=O)[O-])c1-2|19|256.217|3.074200000000002|86.28|4|0|0.0769230769230769|2|3|2|19|0|0.520386281365871|0.5072559987750554|2.2860019188510794|-0.808452067629942|1|0|False|1|1
27048|4-ethyl-1,3-dimethylquinolin-2-one|CCc1c(C)c(=O)n(C)c2ccccc12|15|201.269|2.40932|22.0|2|0|0.3076923076923077|1|2|2|15|0|0.6941146989937788|0.2405636721459378|2.0551139818433164|-0.38013031620544|1|0|False|1|1
27055|(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)-(2-hydroxyethyl)azanium;chloride|CCOC(=O)C(CC(=O)c1ccccc1)[NH2+]CCO|19|266.31699999999995|-0.2531999999999993|80.21000000000001|4|2|0.4285714285714285|8|1|1|19|2|0.5019584967032258|0.471295967977977|3.518155207477257|-0.1316166016085052|1|0|False|1|1
27060|(4-butoxy-2-hydroxyphenyl)-phenylmethanone|CCCCOc1ccc(C(=O)c2ccccc2)c(O)c1|20|270.328|3.802100000000003|46.53|3|1|0.2352941176470588|6|2|2|20|0|0.6411620060875486|0.578437072793857|1.6984842164440686|-0.25556927002234|1|0|False|1|1
27062|3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene|c1ccc2c(c1)-c1ccc3ccccc3c1C1OC21|19|244.293|4.632800000000003|12.53|1|0|0.1111111111111111|0|5|3|19|4|0.525011143629999|0.1980942656836183|2.864461369087774|0.4912016587779789|1|0|False|1|1
27068|2-(4-hydroxy-2-phenylphenyl)ethylazanium;chloride|[NH3+]CCc1ccc(O)cc1-c1ccccc1|16|214.288|1.8436|47.870000000000005|1|2|0.1428571428571428|3|2|2|16|0|0.8043879189615023|0.3411983841488483|2.513854160967062|0.5421530752783376|1|0|False|1|1
27069|4-(2-aminoethyl)-3-phenylphenol|NCCc1ccc(O)cc1-c1ccccc1|16|213.28|2.5604000000000005|46.25|2|2|0.1428571428571428|3|2|2|16|0|0.8226994789359604|0.4090228917646203|1.8134735589603728|0.7285611580506811|1|0|False|1|1
27070|[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylethyl]azanium;chloride|[NH3+]C(Cc1ccc2c(c1)OCCO2)c1ccccc1|19|256.32499999999993|1.9835|46.10000000000001|2|1|0.25|3|3|2|19|2|0.9124394200857262|0.4189160286086664|2.936419596861459|-0.2738560120214474|1|0|False|1|1
27071|2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylethanamine|NC(Cc1ccc2c(c1)OCCO2)c1ccccc1|19|255.31699999999995|2.7003000000000013|44.48|3|1|0.25|3|3|2|19|2|0.9167442939035444|0.5128301219339857|2.316623717740578|-0.2751485689276315|1|0|False|1|1
27072|1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol;hydrochloride|Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1|18|271.788|2.776220000000001|41.49|3|2|0.5714285714285714|5|1|1|18|2|0.8653199124624731|0.3974436550818579|2.5103579199881967|-1.0273497223739207|1|0|False|1|1
27073|2-(2-benzylsulfanylbenzoyl)oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)c1ccccc1SCc1ccccc1|22|316.446|2.2802000000000007|30.74|3|1|0.2777777777777778|7|2|2|22|0|0.6278988852001669|0.539559262733218|2.727402478065878|-0.9677661372486408|1|0|False|1|1
27075|1-[5-methyl-3-(5-nitrofuran-2-yl)-1,2-oxazol-4-yl]ethanone|CC(=O)c1c(-c2ccc([N+](=O)[O-])o2)noc1C|17|236.183|2.3538200000000007|99.38|6|0|0.2|3|2|2|17|0|0.4603268168832022|0.5059318338485558|2.623209391205105|-1.399042417564035|1|0|False|1|1
27077|2-(4-aminobenzoyl)oxyethyl-dipentylazanium;chloride|CCCCC[NH+](CCCCC)CCOC(=O)c1ccc(N)cc1|23|321.485|2.6909|56.760000000000005|3|2|0.631578947368421|12|1|1|23|0|0.3534552964063021|0.3371472177980089|3.214495275932414|-0.0699458241098174|1|0|False|1|1
27079|3-(4-aminobenzoyl)oxypropyl-dipentylazanium;chloride|CCCCC[NH+](CCCCC)CCCOC(=O)c1ccc(N)cc1|24|335.512|3.0810000000000004|56.760000000000005|3|2|0.65|13|1|1|24|0|0.3308092127946802|0.3428595432918515|3.19941606190857|-0.0568434224161583|1|0|False|1|1
27083|2-(4-aminobenzoyl)oxyethyl-bis(2-methylpropyl)azanium;chloride|CC(C)C[NH+](CCOC(=O)c1ccc(N)cc1)CC(C)C|21|293.43100000000004|1.6225000000000005|56.760000000000005|3|2|0.5882352941176471|8|1|1|21|0|0.5655539981064608|0.4209299231616515|3.361294632577918|-0.1343008586045857|1|0|False|1|1
27085|2-(4-aminobenzoyl)oxyethyl-bis(3-methylbutyl)azanium;chloride|CC(C)CC[NH+](CCOC(=O)c1ccc(N)cc1)CCC(C)C|23|321.4850000000001|2.4027000000000003|56.760000000000005|3|2|0.631578947368421|10|1|1|23|0|0.5138289431185151|0.3483070101679926|3.3163375751716355|-0.0711566397286217|1|0|False|1|1
27087|3-(4-aminobenzoyl)oxypropyl-di(butan-2-yl)azanium;chloride|CCC(C)[NH+](CCCOC(=O)c1ccc(N)cc1)C(C)CC|22|307.4580000000001|2.2976|56.760000000000005|3|2|0.6111111111111112|9|1|1|22|4|0.4180126800632917|0.3839009928148454|3.985077402183213|-0.1130937473948317|1|0|False|1|1
27089|3-(4-aminobenzoyl)oxypropyl-bis(3-methylbutyl)azanium;chloride|CC(C)CC[NH+](CCCOC(=O)c1ccc(N)cc1)CCC(C)C|24|335.5120000000001|2.7928000000000006|56.760000000000005|3|2|0.65|11|1|1|24|0|0.3713438076830357|0.3437934963209738|3.29529154524876|-0.0500104797336791|1|0|False|1|1
27091|5-(4-aminobenzoyl)oxypentyl-diethylazanium;chloride|CC[NH+](CC)CCCCCOC(=O)c1ccc(N)cc1|20|279.40399999999994|1.5206|56.760000000000005|3|2|0.5625|9|1|1|20|0|0.4092547404089865|0.3678507624223094|3.1239435426441853|-0.085614042732575|1|0|False|1|1
27093|2-(4-aminobenzoyl)oxyethyl-dipropylazanium;chloride|CCC[NH+](CCC)CCOC(=O)c1ccc(N)cc1|19|265.37699999999995|1.1305000000000005|56.760000000000005|3|2|0.5333333333333333|8|1|1|19|0|0.5470873194700762|0.4043139537652604|3.4238135298815573|-0.1615698508874631|1|0|False|1|1
27095|3-(4-aminobenzoyl)oxypropyl-di(propan-2-yl)azanium;chloride|CC(C)[NH+](CCCOC(=O)c1ccc(N)cc1)C(C)C|20|279.40400000000005|1.5174000000000003|56.760000000000005|3|2|0.5625|7|1|1|20|0|0.4518542089000347|0.4279666362244078|3.139326051801694|-0.1247072028084149|1|0|False|1|1
27097|2-(4-aminobenzoyl)oxyethyl-dibutylazanium;chloride|CCCC[NH+](CCCC)CCOC(=O)c1ccc(N)cc1|21|293.431|1.9107|56.760000000000005|3|2|0.5882352941176471|10|1|1|21|0|0.5116529594669157|0.3358202531596299|3.295657440510396|-0.1189527993617999|1|0|False|1|1
27102|N-methyl-1-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylpentan-3-amine|CCC(CCSCC(Cc1cccc2ccccc12)CC1CCCO1)NC|27|385.61700000000025|5.688900000000006|21.26|3|1|0.5833333333333334|11|3|2|27|6|0.5021770393707338|0.3979715428747951|3.543617595400205|0.0197875980779222|0|0|False|1|1
27104|2-naphthalen-1-yl-3-[5-(2-piperidin-1-ylethyl)oxolan-2-yl]propane-1-thiol|SCC(CC1CCC(CCN2CCCCC2)O1)c1cccc2ccccc12|27|383.60100000000006|5.666900000000006|12.47|3|1|0.5833333333333334|7|4|2|27|6|0.6187843119550565|0.4761151958213689|3.459504795984431|-0.0836139831586222|0|0|False|1|1
27106|4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholine|c1ccc2c(CC(CSCCN3CCOCC3)CC3CCCO3)cccc2c1|28|399.60000000000014|4.6330000000000044|21.700000000000003|4|0|0.5833333333333334|9|4|2|28|4|0.5730734128463559|0.4550115601675466|3.236260051197581|-0.5734080667323787|1|0|False|1|1
27107|4-(ethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one|CCNc1c(C)n(C)n(-c2ccccc2)c1=O|17|231.299|1.91622|38.96|4|1|0.3076923076923077|3|2|2|17|0|0.8761198826122191|0.5552311888478887|2.065248905899475|-1.4774627050004585|1|0|False|1|1
27108|3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylbenzamide|Cc1c(N(C)C(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C|25|400.2760000000001|3.523520000000002|47.24|4|0|0.1578947368421052|3|3|3|25|0|0.6756359694073992|0.6444772823021098|2.270427824805404|-1.5801425677472725|1|0|False|1|1
27109|4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethylbenzamide|CCN(C(=O)c1ccc(Cl)cc1)c1c(C)n(C)n(-c2ccccc2)c1=O|26|369.8520000000001|3.804520000000002|47.24|4|0|0.2|4|3|3|26|0|0.7017756206294754|0.6646350245884419|2.2313160279252|-1.6539489562201468|1|0|False|1|1
27110|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethylbenzamide|CCN(C(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O|25|335.40700000000004|3.151120000000001|47.24|4|0|0.2|4|3|3|25|0|0.7352034043840566|0.6421786136854433|2.1759813460667523|-1.4320328137064322|1|0|False|1|1
27111|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethyl-4-nitrobenzamide|CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1c(C)n(C)n(-c2ccccc2)c1=O|28|380.40400000000005|3.0593200000000014|90.38|6|0|0.2|5|3|3|28|0|0.5024445449040413|0.7103170745918793|2.35479016204528|-1.7013688472888508|1|0|False|1|1
27112|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethyl-3-nitrobenzamide|CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1c(C)n(C)n(-c2ccccc2)c1=O|28|380.40400000000005|3.0593200000000014|90.38|6|0|0.2|5|3|3|28|0|0.5024445449040413|0.7103170745918793|2.38883012208524|-1.8379049614489216|1|0|False|1|1
27113|4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethylbenzamide|CCN(C(=O)c1ccc(N)cc1)c1c(C)n(C)n(-c2ccccc2)c1=O|26|350.422|2.733320000000001|73.25999999999999|5|1|0.2|4|3|3|26|0|0.7354466038070568|0.8671914140095642|2.321448720232892|-1.4038011617168271|1|0|False|1|1
27114|2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethylbenzamide|CCN(C(=O)c1ccccc1N)c1c(C)n(C)n(-c2ccccc2)c1=O|26|350.422|2.733320000000001|73.25999999999999|5|1|0.2|4|3|3|26|0|0.7354466038070568|0.8671914140095642|2.3617737202328914|-1.2965799929860002|1|0|False|1|1
27115|3-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethylbenzamide|CCN(C(=O)c1cccc(N)c1)c1c(C)n(C)n(-c2ccccc2)c1=O|26|350.422|2.733320000000001|73.25999999999999|5|1|0.2|4|3|3|26|0|0.7354466038070568|0.8671914140095642|2.3648602586944296|-1.5599594644525585|1|0|False|1|1
27116|(1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium;dibromide|CC(C)(CO)[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)C(C)(C)CO)cc2)cc1|34|470.6540000000003|3.186400000000001|74.6|4|2|0.5|9|2|2|34|0|0.5522580047249871|0.7372380923750068|3.352025070377935|0.0090851015718|1|0|False|1|1
27117|(1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium|CC(C)(CO)[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)C(C)(C)CO)cc2)cc1|34|470.6540000000003|3.186400000000001|74.6|4|2|0.5|9|2|2|34|0|0.5522580047249871|0.7372380923750068|3.352025070377935|0.0090851015718|1|0|False|1|1
27124|1,5-dimethyl-4-(3-oxo-3-phenylprop-1-enyl)-2-phenylpyrazol-3-one|Cc1c(C=CC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C|24|318.37600000000003|3.380520000000001|44.0|4|0|0.1|4|3|3|24|0|0.5466122206520081|0.6206643858763088|2.149655654668752|-0.7024951669863667|1|0|False|1|1
27130|2-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-3-methylbutanenitrile|CC(C)C(C#N)(CCN(C)C)c1ccc(F)cc1|18|248.345|3.1947800000000024|27.03|2|0|0.5333333333333333|5|1|1|18|2|0.7998132407500333|0.2363053929791595|2.863385804603581|-0.6834402127447443|1|0|False|1|1
27138|2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride|CNCC(OC)c1cccc(C(F)(F)F)c1|16|233.23299999999995|2.612300000000001|21.26|2|1|0.4545454545454545|4|1|1|16|2|0.8626914644208378|0.2552747962241349|2.6699127269474765|-0.4032863936257436|1|0|False|1|1
27139|2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine|CNCC(OC)c1cccc(C(F)(F)F)c1|16|233.23299999999995|2.612300000000001|21.26|2|1|0.4545454545454545|4|1|1|16|2|0.8626914644208378|0.2552747962241349|2.6699127269474765|-0.4032863936257436|1|0|False|1|1
27140|dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCSCC(Cc1cccc2ccccc12)CC1CCCO1|25|358.57100000000025|3.4453000000000022|13.670000000000002|2|1|0.5454545454545454|9|3|2|25|4|0.6901207473532868|0.3332283429668379|3.929225028275311|0.0773962058208639|1|0|False|1|1
27141|N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine|CN(C)CCSCC(Cc1cccc2ccccc12)CC1CCCO1|25|357.5630000000003|4.8624000000000045|12.47|3|0|0.5454545454545454|9|3|2|25|4|0.5946006871615891|0.3361632677412798|3.213213858623045|-0.2152901804764959|1|0|False|1|1
27142|dimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCSCC(CC1CCCO1)c1cccc2ccccc12|24|344.54400000000004|3.3702000000000023|13.670000000000002|2|1|0.5238095238095238|8|3|2|24|4|0.7379506694901854|0.3698846946950985|3.993139376459002|-0.1559149091127665|1|0|False|1|1
27143|N,N-dimethyl-2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethanamine|CN(C)CCSCC(CC1CCCO1)c1cccc2ccccc12|24|343.53600000000006|4.7873000000000046|12.47|3|0|0.5238095238095238|8|3|2|24|4|0.6396600537949063|0.3732685753704174|3.246442013821639|-0.4607965615058501|1|0|False|1|1
27144|6-bromonaphthalen-2-ol|Oc1ccc2cc(Br)ccc2c1|12|223.069|3.307900000000002|20.23|1|1|0.0|0|2|2|12|0|0.7258263717042706|0.2319430197071167|1.7175275342585152|0.1314800472188667|1|0|False|1|1
27145|2-(4-octylphenoxy)acetic acid|CCCCCCCCc1ccc(OCC(=O)O)cc1|19|264.365|4.053000000000003|46.53|2|1|0.5625|10|1|1|19|0|0.6483247603365938|0.2544662699428403|1.623054071729646|-0.1378945147314842|1|0|False|1|1
27146|N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]phenyl]benzamide|CN1CCC(CNC(=O)c2ccc(-c3ccc(C(=O)NCC4(c5ccccc5)CCN(C)CC4)cc3)cc2)(c2ccccc2)CC1|46|614.8340000000002|6.140400000000006|64.68|4|2|0.35|9|6|4|46|0|0.2378499330746222|0.6688174168565254|2.628223385952684|-0.42600523956435|0|1|False|1|1
27148|6,7-dimethoxy-2-pentylisoquinolin-2-ium;bromide|CCCCC[n+]1ccc2cc(OC)c(OC)cc2c1|19|260.357|3.3347000000000024|22.34|2|0|0.4375|6|2|2|19|0|0.5869107647742309|0.3269786383739174|2.3391822768578496|0.3121609519930474|1|0|False|1|1
27149|6,7-dimethoxy-2-pentylisoquinolin-2-ium|CCCCC[n+]1ccc2cc(OC)c(OC)cc2c1|19|260.357|3.3347000000000024|22.34|2|0|0.4375|6|2|2|19|0|0.5869107647742309|0.3269786383739174|2.3391822768578496|0.3121609519930474|1|0|False|1|1
27150|6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;bromide|CC[n+]1ccc2cc3c(c(OC)c2c1)OCO3|17|232.259|1.8845|31.57|3|0|0.3076923076923077|2|3|2|17|0|0.7408578418866602|0.3522682132619943|2.8492527670838843|0.9418691302970472|1|0|False|1|1
27151|6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium|CC[n+]1ccc2cc3c(c(OC)c2c1)OCO3|17|232.259|1.8845|31.57|3|0|0.3076923076923077|2|3|2|17|0|0.7408578418866602|0.3522682132619943|2.8492527670838843|0.9418691302970472|1|0|False|1|1
27152|6-butyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;bromide|CCCC[n+]1ccc2cc3c(c(OC)c2c1)OCO3|19|260.313|2.6647000000000007|31.57|3|0|0.4|4|3|2|19|0|0.7920063526279875|0.4176382885430532|2.7876220903776634|0.9551987713470425|1|0|False|1|1
27153|6-butyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium|CCCC[n+]1ccc2cc3c(c(OC)c2c1)OCO3|19|260.313|2.6647000000000007|31.57|3|0|0.4|4|3|2|19|0|0.7920063526279875|0.4176382885430532|2.7876220903776634|0.9551987713470425|1|0|False|1|1
27155|N-phenylmethoxy-N-(3-phenylpropyl)acetamide|CC(=O)N(CCCc1ccccc1)OCc1ccccc1|21|283.37100000000004|3.5995000000000026|29.540000000000003|2|0|0.2777777777777778|7|2|2|21|0|0.7266092366812267|0.3569131323348288|2.007346268603671|-0.1814914609262|1|0|False|1|1
27161|2-(3-methyl-4-methylsulfonylphenoxy)acetic acid|Cc1cc(OCC(=O)O)ccc1S(C)(=O)=O|16|244.268|0.86192|80.67|4|1|0.3|4|1|1|16|0|0.8492435177138844|0.4672624608702261|1.911416607216465|-1.2947878418542376|1|0|False|1|1
27163|4-methoxy-6-pentyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;bromide|CCCCC[n+]1ccc2cc3c(c(OC)c2c1)OCO3|20|274.34000000000003|3.054800000000001|31.57|3|0|0.4375|5|3|2|20|0|0.6201008315404196|0.4360396039650021|2.740800941280032|0.9265473504784404|1|0|False|1|1
27164|4-methoxy-6-pentyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium|CCCCC[n+]1ccc2cc3c(c(OC)c2c1)OCO3|20|274.34000000000003|3.054800000000001|31.57|3|0|0.4375|5|3|2|20|0|0.6201008315404196|0.4360396039650021|2.740800941280032|0.9265473504784404|1|0|False|1|1
27165|4-methoxy-6-(3-methylbutyl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;bromide|COc1c2c(cc3cc[n+](CCC(C)C)cc13)OCO2|20|274.34|2.910700000000001|31.57|3|0|0.4375|4|3|2|20|0|0.8033800081633691|0.4250053123143135|2.8876380625979152|1.0559744596348146|1|0|False|1|1
27166|4-methoxy-6-(3-methylbutyl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium|COc1c2c(cc3cc[n+](CCC(C)C)cc13)OCO2|20|274.34|2.910700000000001|31.57|3|0|0.4375|4|3|2|20|0|0.8033800081633691|0.4250053123143135|2.8876380625979152|1.0559744596348146|1|0|False|1|1
27169|2-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]piperidine|c1ccc2c(CC(CSCCC3CCCCN3)CC3CCCO3)cccc2c1|28|397.62800000000016|5.8330000000000055|21.26|3|1|0.6|9|4|2|28|6|0.5376944633108622|0.4636191056791023|3.5782873128750063|0.2319044396187251|0|0|False|1|1
27174|2-(1-benzothiophene-2-carbonylamino)ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)c1cc2ccccc2s1|19|277.413|1.5558000000000003|33.54|2|2|0.4|6|2|2|19|0|0.8252200021195422|0.4328002786036053|3.2574002255757986|-1.3904237395319108|1|0|False|1|1
27175|N-[2-(diethylamino)ethyl]-1-benzothiophene-2-carboxamide|CCN(CC)CCNC(=O)c1cc2ccccc2s1|19|276.40500000000003|2.972900000000001|32.34|3|1|0.4|6|2|2|19|0|0.8794625145920808|0.5282885529962875|2.022097661473236|-2.0824684469624373|1|0|False|1|1
27177|dimethyl-(5-oxo-4,4-diphenylheptan-2-yl)azanium;chloride|CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|23|310.461|2.874900000000001|21.51|1|1|0.3809523809523809|7|2|2|23|2|0.8341841779500597|0.3387402941705248|3.420401257354732|0.005597023116813|1|0|False|1|1
27179|diethyl-[2-(4-methoxy-2-phenylphenyl)ethyl]azanium;chloride|CC[NH+](CC)CCc1ccc(OC)cc1-c1ccccc1|21|284.423|2.829400000000001|13.670000000000002|1|1|0.3684210526315789|7|2|2|21|0|0.8252293957419526|0.2988778045197847|2.9306305435090927|0.0504902825732666|1|0|False|1|1
27180|N,N-diethyl-2-(4-methoxy-2-phenylphenyl)ethanamine|CCN(CC)CCc1ccc(OC)cc1-c1ccccc1|21|283.415|4.246500000000004|12.47|2|0|0.3684210526315789|7|2|2|21|0|0.7530721510131932|0.2959070416034318|1.8389536204321697|-0.4524583177324952|1|0|False|1|1
27181|2-(4-methoxy-2-phenylphenyl)ethyl-propan-2-ylazanium;chloride|COc1ccc(CC[NH2+]C(C)C)c(-c2ccccc2)c1|20|270.396|2.876500000000001|25.84|1|1|0.3333333333333333|6|2|2|20|0|0.8578837171583297|0.3386280147932466|2.7055076982254445|0.0321695882561549|1|0|False|1|1
27182|N-[2-(4-methoxy-2-phenylphenyl)ethyl]propan-2-amine|COc1ccc(CCNC(C)C)c(-c2ccccc2)c1|20|269.38800000000003|3.902700000000003|21.26|2|1|0.3333333333333333|6|2|2|20|0|0.8583718077033525|0.3904620781170138|1.7951449451890085|-0.161846663958165|1|0|False|1|1
27183|(4-chlorophenyl)-(2,4,5-tribromoimidazol-1-yl)methanone|O=C(c1ccc(Cl)cc1)n1c(Br)nc(Br)c1Br|17|443.3200000000001|4.5125|34.89|3|0|0.0|1|2|2|17|0|0.650310436434207|0.4128684613452903|2.577640494884035|-1.0768772810181175|1|0|False|1|1
27185|4-methoxy-6-propyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;bromide|CCC[n+]1ccc2cc3c(c(OC)c2c1)OCO3|18|246.28599999999992|2.2746000000000004|31.57|3|0|0.3571428571428571|3|3|2|18|0|0.7785471291368874|0.3884491145505939|2.85751779285582|0.9773751412507116|1|0|False|1|1
27186|4-methoxy-6-propyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium|CCC[n+]1ccc2cc3c(c(OC)c2c1)OCO3|18|246.28599999999992|2.2746000000000004|31.57|3|0|0.3571428571428571|3|3|2|18|0|0.7785471291368874|0.3884491145505939|2.85751779285582|0.9773751412507116|1|0|False|1|1
27187|6-benzyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|COc1c2c(cc3cc[n+](Cc4ccccc4)cc13)OCO2|22|294.33000000000004|2.9129000000000005|31.57|3|0|0.1666666666666666|3|4|3|22|0|0.6960996879464921|0.4529032896686287|2.551763357186756|0.5011115584795229|1|0|False|1|1
27188|6-benzyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium|COc1c2c(cc3cc[n+](Cc4ccccc4)cc13)OCO2|22|294.33000000000004|2.9129000000000005|31.57|3|0|0.1666666666666666|3|4|3|22|0|0.6960996879464921|0.4529032896686287|2.551763357186756|0.5011115584795229|1|0|False|1|1
27189|N,N-diethyl-2-naphthalen-1-yloxypropanamide|CCN(CC)C(=O)C(C)Oc1cccc2ccccc12|20|271.36|3.475500000000002|29.540000000000003|2|0|0.3529411764705882|5|2|2|20|2|0.8329661267783456|0.3498715105326672|2.3181389212558496|-1.0709421738966651|1|0|False|1|1
27190|6,7-bis[2-(diethylamino)ethoxy]-4-methylchromen-2-one|CCN(CC)CCOc1cc2oc(=O)cc(C)c2cc1OCCN(CC)CC|28|390.5240000000002|3.542620000000002|55.15|6|0|0.5909090909090909|12|2|2|28|0|0.516836868686283|0.4719023384453192|2.439004586082781|-0.4336479552980248|1|0|False|1|1
27193|5-ethyl-5-(2-hydroxy-2-phenylethyl)-1,3-diazinane-2,4,6-trione|CCC1(CC(O)c2ccccc2)C(=O)NC(=O)NC1=O|20|276.29200000000003|0.8724999999999998|95.5|4|3|0.3571428571428571|4|2|1|20|2|0.7110473709863594|0.4362572877919367|3.0259545306464606|0.2156258143866099|1|0|False|1|1
27195|2-iodo-N-phenylbenzamide|O=C(Nc1ccccc1)c1ccccc1I|16|323.133|3.5435000000000016|29.1|1|1|0.0|2|2|2|16|0|0.8417145865431347|0.3142212165961801|1.452404997087461|-1.6240713317771254|1|0|False|1|1
27197|N-(2-fluoroethyl)-N-(2-methoxyethyl)naphthalen-2-amine|COCCN(CCF)c1ccc2ccccc2c1|18|247.31300000000005|3.262100000000002|12.47|2|0|0.3333333333333333|6|2|2|18|0|0.7765209599562338|0.2841545859127561|2.1665361360510857|-1.072133249585189|1|0|False|1|1
27198|2-(1H-indol-3-yl)-N'-propan-2-ylacetohydrazide|CC(C)NNC(=O)Cc1c[nH]c2ccccc12|17|231.29900000000004|1.739599999999999|56.92|2|3|0.3076923076923077|4|2|2|17|0|0.7019466259809133|0.4130432135848932|2.2034281203020942|-0.950899006560437|1|0|False|1|1
27200|2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide|CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1|21|356.227|0.4043|103.70000000000002|5|3|0.4166666666666667|6|1|1|21|4|0.6406363565705827|0.4935614764890599|3.110763399694359|-0.1545736593989428|1|0|False|1|1
27202|2-(morpholin-4-ylmethyl)-1-phenylhex-5-yn-1-one|C#CCCC(CN1CCOCC1)C(=O)c1ccccc1|20|271.36|2.2311000000000005|29.54|3|0|0.4705882352941176|6|2|1|20|2|0.5867937513780886|0.302852731326978|2.8217278848784364|-0.8035372290544001|1|0|False|1|1
27203|4-[[4-(dimethylamino)phenyl]diazenyl]-2-methylphenol|Cc1cc(N=Nc2ccc(N(C)C)cc2)ccc1O|19|255.32100000000003|4.182020000000003|48.19|4|1|0.2|3|2|2|19|0|0.8361337157713572|0.6126701274653841|2.320275068343096|-0.5793110649407842|1|0|True|1|1
27205|4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol|CC1(C)CCCC2(C)c3cc(O)ccc3CCC12|18|244.378|4.422400000000004|20.23|1|1|0.6470588235294118|0|3|1|18|4|0.7158424596752694|0.1687096994151753|3.20883500944991|2.313183436551445|1|0|False|1|1
27206|4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide;iodide|C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCCC1|26|351.5140000000003|3.868700000000003|43.09|1|1|0.4347826086956521|6|3|2|26|0|0.7889641226422627|0.4198709780706672|2.611540258694429|-0.0194020258557346|1|0|False|1|1
27207|4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide|C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCCC1|26|351.5140000000003|3.868700000000003|43.09|1|1|0.4347826086956521|6|3|2|26|0|0.7889641226422627|0.4198709780706672|2.611540258694429|-0.0194020258557346|1|0|False|1|1
27211|1-(2,6-dichlorophenyl)-3H-indol-2-one|O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl|18|278.138|4.214200000000003|20.31|1|0|0.0714285714285714|1|3|2|18|0|0.7645957146720664|0.2160721259286343|2.095995516489653|-0.699744467071889|1|0|False|1|1
27212|7-hydroxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1-one|CC12CCC3c4ccc(O)cc4CCC3C1COC2=O|20|272.344|3.011300000000001|46.53|3|1|0.5882352941176471|0|4|1|20|8|0.738444466924904|0.3101773440925314|3.761854829735237|2.138779503134661|1|0|False|1|1
27213|9-methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane|COC1(c2ccccc2)C2CCCC1CN(C)C2|18|245.3659999999999|2.890000000000001|12.47|2|0|0.625|2|3|1|18|4|0.794130098904456|0.170175273787852|3.985010379890152|0.6845053769453057|1|0|False|1|1
27215|4-hexoxy-3-methoxyaniline|CCCCCCOc1ccc(N)cc1OC|16|223.316|3.2365000000000013|44.48|3|1|0.5384615384615384|7|1|1|16|0|0.569817797378445|0.3832070239922369|1.6732346291944855|-0.1595026806945624|1|0|False|1|1
27216|4-heptoxy-3-methoxyaniline|CCCCCCCOc1ccc(N)cc1OC|17|237.343|3.6266000000000016|44.48|3|1|0.5714285714285714|8|1|1|17|0|0.5544234096347064|0.3767314602338072|1.6979829279944028|-0.1501201700654705|1|0|False|1|1
27217|4-decoxy-3-methoxyaniline|CCCCCCCCCCOc1ccc(N)cc1OC|20|279.42400000000004|4.796900000000004|44.48|3|1|0.6470588235294118|11|1|1|20|0|0.4673350822866549|0.3039740226841202|1.775777333852977|-0.1276021445556499|1|0|False|1|1
27218|[4-(2-ethylbutoxy)-3-methoxyphenyl]azanium;bromide|CCC(CC)COc1ccc([NH3+])cc1OC|16|224.324|2.3836000000000004|46.10000000000001|2|1|0.5384615384615384|6|1|1|16|0|0.8060587636725908|0.3141069608539092|2.9296928809427385|0.1101664924023393|1|0|False|1|1
27219|4-(2-ethylbutoxy)-3-methoxyaniline|CCC(CC)COc1ccc(N)cc1OC|16|223.316|3.0924000000000005|44.48|3|1|0.5384615384615384|6|1|1|16|0|0.753606282755298|0.3836427894467989|2.024878195628053|0.0090579873694206|1|0|False|1|1
27220|(3-methoxy-4-octan-2-yloxyphenyl)azanium;chloride|CCCCCCC(C)Oc1ccc([NH3+])cc1OC|18|252.378|3.3063|46.10000000000001|2|1|0.6|8|1|1|18|2|0.7214558648101502|0.3147732412194722|3.1711274199881965|0.2277128554830889|1|0|False|1|1
27221|3-methoxy-4-octan-2-yloxyaniline|CCCCCCC(C)Oc1ccc(N)cc1OC|18|251.37|4.015100000000002|44.48|3|1|0.6|8|1|1|18|2|0.5604430231628382|0.3829043987981175|2.374890496911272|0.1378386287871611|1|0|False|1|1
27222|[4-(3-ethylheptoxy)-3-methoxyphenyl]azanium;chloride|CCCCC(CC)CCOc1ccc([NH3+])cc1OC|19|266.40500000000003|3.5539000000000014|46.10000000000001|2|1|0.625|9|1|1|19|2|0.7426074302605753|0.28445526550594|3.2273807517443114|0.3541001386269158|1|0|False|1|1
27223|4-(3-ethylheptoxy)-3-methoxyaniline|CCCCC(CC)CCOc1ccc(N)cc1OC|19|265.397|4.262700000000003|44.48|3|1|0.625|9|1|1|19|2|0.6783294642702685|0.3457628993175254|2.476213843181176|0.2689561343886684|1|0|False|1|1
27225|4-(5-cyclohexylpentoxy)-3-methoxyaniline|COc1cc(N)ccc1OCCCCCC1CCCCC1|21|291.435|4.796900000000004|44.48|3|1|0.6666666666666666|8|2|1|21|0|0.5526084997224873|0.4002506600379233|1.917343998742384|-0.0049337645778952|1|0|False|1|1
27226|3-methoxy-4-phenylmethoxyaniline|COc1cc(N)ccc1OCc1ccccc1|17|229.279|2.8564000000000016|44.48|3|1|0.1428571428571428|4|2|2|17|0|0.8197594162187445|0.5265544571154529|1.4830103808986408|-0.4541504323179588|1|0|False|1|1
27227|3-methoxy-4-(3-phenylpropoxy)aniline|COc1cc(N)ccc1OCCCc1ccccc1|19|257.333|3.2890000000000024|44.48|3|1|0.25|6|2|2|19|0|0.6376623952847696|0.5624777266251425|1.6049012512168233|-0.3388751813373316|1|0|False|1|1
27228|methanesulfonate;[3-methoxy-4-(4-phenylbutoxy)phenyl]azanium|COc1cc([NH3+])ccc1OCCCCc1ccccc1|20|272.36799999999994|2.970300000000001|46.10000000000001|2|1|0.2941176470588235|7|2|2|20|0|0.7876092347004349|0.4688107200347122|2.3160916574604027|-0.192967264160835|1|0|False|1|1
27229|3-methoxy-4-(4-phenylbutoxy)aniline|COc1cc(N)ccc1OCCCCc1ccccc1|20|271.36|3.679100000000002|44.48|3|1|0.2941176470588235|7|2|2|20|0|0.6168812597258372|0.5709766715693648|1.6296805168768491|-0.2738540681871699|1|0|False|1|1
27230|3-methoxy-4-(5-phenylpentoxy)aniline|COc1cc(N)ccc1OCCCCCc1ccccc1|21|285.38699999999994|4.069200000000003|44.48|3|1|0.3333333333333333|8|2|2|21|0|0.5871271794050326|0.5611607442638715|1.6638345409870237|-0.2100317465820666|1|0|False|1|1
27231|3-methoxy-4-(6-phenylhexoxy)aniline|COc1cc(N)ccc1OCCCCCCc1ccccc1|22|299.414|4.459300000000004|44.48|3|1|0.3684210526315789|9|2|2|22|0|0.5489892751918555|0.5067283598295016|1.6977572514175243|-0.2004848490101545|1|0|False|1|1
27232|3-methoxy-4-(7-phenylheptoxy)aniline|COc1cc(N)ccc1OCCCCCCCc1ccccc1|23|313.4409999999999|4.849400000000005|44.48|3|1|0.4|10|2|2|23|0|0.5035482546394627|0.4593059191877388|1.7315096926064388|-0.1917681164444956|1|0|False|1|1
27233|3-methoxy-4-(8-phenyloctoxy)aniline|COc1cc(N)ccc1OCCCCCCCCc1ccccc1|24|327.4679999999999|5.239500000000005|44.48|3|1|0.4285714285714285|11|2|2|24|0|0.453261829940449|0.4514712845801641|1.7651411556383696|-0.1837777782593083|0|0|False|1|1
27234|3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline|COc1cc(N)ccc1OCCCCCc1ccccc1C|22|299.414|4.377620000000004|44.48|3|1|0.3684210526315789|8|2|2|22|0|0.5809712374920226|0.5699809648827896|1.8060552253186264|-0.3798294403890636|1|0|False|1|1
27235|3-methoxy-4-[5-(4-methoxyphenyl)pentoxy]aniline|COc1ccc(CCCCCOc2ccc(N)cc2OC)cc1|23|315.41300000000007|4.0778000000000025|53.71000000000001|4|1|0.3684210526315789|9|2|2|23|0|0.5594555315355338|0.6267723725053688|1.7448705422046018|-0.2091989995651478|1|0|False|1|1
27236|4-[5-(benzenesulfonyl)pentoxy]-3-methoxyaniline|COc1cc(N)ccc1OCCCCCS(=O)(=O)c1ccccc1|24|349.452|3.3004000000000024|78.62|5|1|0.3333333333333333|9|2|2|24|0|0.5549614099500363|0.7020714152442736|1.9401144781981632|-0.9537257813878708|1|0|False|1|1
27237|methanesulfonate;[3-methoxy-4-(5-phenylmethoxypentoxy)phenyl]azanium|COc1cc([NH3+])ccc1OCCCCCOCc1ccccc1|23|316.42099999999994|3.334500000000002|55.33000000000001|3|1|0.3684210526315789|10|2|2|23|0|0.6840410927452082|0.4842997011398359|2.402000392950873|-0.3938963149998391|1|0|False|1|1
27238|3-methoxy-4-(5-phenylmethoxypentoxy)aniline|COc1cc(N)ccc1OCCCCCOCc1ccccc1|23|315.4129999999999|4.043300000000004|53.71000000000001|4|1|0.3684210526315789|10|2|2|23|0|0.5308076413637149|0.559649645653711|1.807793733938242|-0.464232666327087|1|0|False|1|1
27239|3-methoxy-4-(3-phenoxypropoxy)aniline|COc1cc(N)ccc1OCCCOc1ccccc1|20|273.33199999999994|3.125300000000002|53.71000000000001|4|1|0.25|7|2|2|20|0|0.6217730814511471|0.6943552266362356|1.655054787433878|-0.5288523287106199|1|0|False|1|1
27240|2-(4-amino-2-methoxyphenoxy)-1-phenylethanol|COc1cc(N)ccc1OCC(O)c1ccccc1|19|259.305|2.3898|64.71000000000001|4|2|0.2|5|2|2|19|2|0.8091448800461382|0.7080347500296685|2.240621245213106|-0.2331436806391721|1|0|False|1|1
27249|2,5,7-triphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol|OC1C2(c3ccccc3)CN3CC1(c1ccccc1)CN(C2)C3c1ccccc1|29|382.5070000000001|3.566900000000002|26.71|3|1|0.3076923076923077|3|7|3|29|0|0.7502868176933729|0.5671983672248192|3.729050507548269|0.156703298036531|1|0|False|1|1
27256|N-(cyclohexylideneamino)pyridine-4-carboxamide|O=C(NN=C1CCCCC1)c1ccncc1|16|217.272|2.1315|54.35|3|1|0.4166666666666667|2|2|1|16|0|0.771401664455722|0.3369816353984409|2.2054217977705903|-1.6022048079973814|1|0|False|1|1
27258|N'-(5-methyl-2-propan-2-ylcyclohexyl)pyridine-4-carbohydrazide|CC1CCC(C(C)C)C(NNC(=O)c2ccncc2)C1|20|275.396|2.776800000000001|54.02|3|2|0.625|4|2|1|20|6|0.8307991300268037|0.4161540473309532|3.3973867723949898|-0.4673003209476351|1|0|False|1|1
27260|N'-(4-methylcyclohexyl)pyridine-4-carbohydrazide|CC1CCC(NNC(=O)c2ccncc2)CC1|17|233.315|1.8947|54.02|3|2|0.5384615384615384|3|2|1|17|0|0.7838964067291331|0.373037364939093|2.220416974305234|-1.1062742259711291|1|0|False|1|1
27262|N'-(2-methyl-5-propan-2-ylcyclohexyl)pyridine-4-carbohydrazide|CC(C)C1CCC(C)C(NNC(=O)c2ccncc2)C1|20|275.3960000000001|2.776800000000001|54.02|3|2|0.625|4|2|1|20|6|0.8307991300268037|0.4161540473309532|3.4312257833840007|-0.4645235258679651|1|0|False|1|1
27266|2-naphthalen-2-ylbutanoic acid|CCC(C(=O)O)c1ccc2ccccc2c1|16|214.264|3.418000000000002|37.3|1|1|0.2142857142857142|3|2|2|16|2|0.8495554193376824|0.3211056138092354|2.206091546267692|-0.0906942419588687|1|0|False|1|1
27268|2-[5-cyano-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]ethyl-diethylazanium;chloride|CCOc1ccc(Cc2nc3cc(C#N)ccc3n2CC[NH+](CC)CC)cc1|28|377.51200000000017|2.822180000000001|55.28|4|1|0.391304347826087|9|3|3|28|0|0.6238489620345671|0.7303388556323983|3.116853698508817|-1.4321718247617825|1|0|False|1|1
27269|1-[2-(diethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazole-5-carbonitrile|CCOc1ccc(Cc2nc3cc(C#N)ccc3n2CCN(CC)CC)cc1|28|376.5040000000002|4.239280000000004|54.08|5|0|0.391304347826087|9|3|3|28|0|0.5604639185781125|0.6354809470812751|2.2973898523549714|-1.876001756012496|1|0|False|1|1
27270|N'-(2-chlorophenyl)-2-ethyl-2-hydroxybutanehydrazide|CCC(O)(CC)C(=O)NNc1ccccc1Cl|17|256.73300000000006|2.3342|61.36|3|3|0.4166666666666667|5|1|1|17|0|0.7089170776521102|0.3861873538042737|2.4480134045830315|-1.0190138763251646|1|0|False|1|1
27276|diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium;chloride|CC[NH+](CC)CCCOC(=O)C(O)(c1ccccc1)C(C)C|22|308.44200000000006|1.3882000000000008|50.97|3|2|0.6111111111111112|9|1|1|22|2|0.5353014023038447|0.3693460531946944|3.9343179665676535|-0.0306697639636863|1|0|False|1|1
27279|bis(3-chlorophenyl)diazene|Clc1cccc(N=Nc2cccc(Cl)c2)c1|16|251.116|5.408800000000003|24.72|2|0|0.0|2|2|2|16|0|0.6373412143463043|0.2818621337758466|2.118082923508867|-0.9688025432638812|0|0|True|1|1
27285|2-N,2-N,4-N,4-N-tetraethyl-6-methoxy-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(OC)nc(N(CC)CC)n1|18|253.35|1.5726|54.38|6|0|0.75|7|1|1|18|0|0.7349990004243498|0.3844742283026753|2.578921548440894|-0.9430685102078166|1|0|False|1|1
27288|4-(4-chlorophenyl)sulfanylbutan-1-ol|OCCCCSc1ccc(Cl)cc1|13|216.73300000000003|3.204600000000002|20.23|2|1|0.4|5|1|1|13|0|0.6027231172988331|0.255534466560342|1.8157686481377235|-1.1135436426343923|1|0|False|1|1
27289|N-[4-[(4-acetamidophenyl)diazenyl]phenyl]acetamide|CC(=O)Nc1ccc(N=Nc2ccc(NC(C)=O)cc2)cc1|22|296.33|4.0188000000000015|82.91999999999999|4|2|0.125|4|2|2|22|0|0.8351768472492153|0.7340592317606706|2.017496558179312|-0.8304824325989908|1|0|True|1|1
27292|3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-ol|CN(C)CC(C)(C)C(O)c1ccccc1|15|207.317|2.3078000000000003|23.47|2|1|0.5384615384615384|4|1|1|15|2|0.8186603294686762|0.2530705707045464|2.6897808051078904|-0.29737732703766|1|0|False|1|1
27293|1-[1-[2-(diethylamino)ethyl]-2-(4-ethoxyanilino)benzimidazol-5-yl]ethanone|CCOc1ccc(Nc2nc3cc(C(C)=O)ccc3n2CCN(CC)CC)cc1|29|394.5190000000002|4.723000000000004|59.39|6|1|0.391304347826087|10|3|3|29|0|0.504182731495215|0.6544609690257946|2.2648632329658778|-1.6906937078222073|1|0|False|1|1
27294|1-[2-(diethylamino)ethyl]-N-(4-ethoxyphenyl)-5-methylsulfonylbenzimidazol-2-amine|CCOc1ccc(Nc2nc3cc(S(C)(=O)=O)ccc3n2CCN(CC)CC)cc1|30|430.5740000000002|3.9239000000000033|76.46|7|1|0.4090909090909091|10|3|3|30|0|0.5252979315983489|0.6093501625898519|2.3412377690019266|-1.9951712837267264|1|0|False|1|1
27295|2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene|O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1|23|328.20200000000006|4.314100000000002|95.51|5|0|0.0769230769230769|4|2|2|23|0|0.6151490468551524|0.6411566310825328|2.035478234512296|-1.407201977254161|1|0|False|1|1
27297|2-bromo-4-phenylphenol|Oc1ccc(-c2ccccc2)cc1Br|14|249.107|3.8217000000000008|20.23|1|1|0.0|1|2|2|14|0|0.8139498458223684|0.2492383910399215|1.5786555856921378|0.0722784897257071|1|0|False|1|1
27298|N-(3,4-dichlorophenyl)aziridine-1-carboxamide|O=C(Nc1ccc(Cl)c(Cl)c1)N1CC1|14|231.082|2.840900000000002|32.11|1|1|0.2222222222222222|1|2|1|14|0|0.7401568982941891|0.1912217545491637|1.5742020431820158|-2.519370167779929|1|0|False|1|1
27305|[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-dimethylazanium;chloride|CN(C)c1nc(N(C)C)nc([NH+](C)C)n1|15|211.293|-1.2203999999999977|49.59|5|1|0.6666666666666666|3|1|1|15|0|0.67896004032419|0.3978773273429141|3.949759154306875|-0.5772064187130466|1|0|False|1|1
27306|6-chloro-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine|C=CCNc1nc(Cl)nc(NCC=C)n1|15|225.683|1.7207999999999997|62.73|5|2|0.2222222222222222|6|1|1|15|0|0.7222509990519419|0.4980416791516072|2.8249364155072136|-0.8985322356359731|1|0|False|1|1
27307|trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium;iodide|C[N+](C)(C)CCOC12CCC(c3ccccc31)c1ccccc12|23|308.445|3.892100000000003|9.23|1|0|0.4285714285714285|4|5|2|23|0|0.7786590911794397|0.227163270638269|3.597402069718541|0.8630125409707436|1|0|False|1|1
27308|trimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium|C[N+](C)(C)CCOC12CCC(c3ccccc31)c1ccccc12|23|308.445|3.892100000000003|9.23|1|0|0.4285714285714285|4|5|2|23|0|0.7786590911794397|0.227163270638269|3.597402069718541|0.8630125409707436|1|0|False|1|1
27309|trimethyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium;diiodide|C[N+](C)(C)CC[N+]1(C)Cc2ccccc2C1|16|220.36|1.853|0.0|0|0|0.5714285714285714|3|2|1|16|0|0.6820915989470797|0.1953161316975207|3.2179005732504304|0.5599420667095688|1|0|False|1|1
27310|trimethyl-[2-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium|C[N+](C)(C)CC[N+]1(C)Cc2ccccc2C1|16|220.36|1.853|0.0|0|0|0.5714285714285714|3|2|1|16|0|0.6820915989470797|0.1953161316975207|3.2179005732504304|0.5599420667095688|1|0|False|1|1
27312|4,4,4-trinitro-1-phenylbutan-1-one|O=C(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c1ccccc1|20|283.196|1.1334|146.49|7|0|0.3|7|1|1|20|0|0.3150235564177976|0.3172491190382183|2.738914053736865|-0.3262437026303|1|0|False|1|1
27317|N,N-dimethyl-2-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethanamine|Cc1ccc2c(c1)C(OCCN(C)C)c1ccccc1CC2|22|295.4260000000001|3.7612200000000033|12.47|2|0|0.4|4|3|2|22|2|0.8512989949284281|0.290304524330521|2.7557099445896327|-0.244609892345859|1|0|False|1|1
27319|2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]-N,N-dimethylethanamine|CN(C)CCOC1c2ccccc2CCc2ccc(Cl)cc21|22|315.844|4.106200000000004|12.47|2|0|0.3684210526315789|4|3|2|22|2|0.8417380944297668|0.2967663315374682|2.764947307226995|-0.4826475540423592|1|0|False|1|1
27320|2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethoxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCOCCOC1c2ccccc2CCc2ccc(Cl)cc21|25|360.905|2.705700000000002|22.9|2|1|0.4285714285714285|7|3|2|25|2|0.7671276898828093|0.4315368133073224|3.6342177686344623|-0.234681850430596|1|0|False|1|1
27321|2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]ethoxy]-N,N-dimethylethanamine|CN(C)CCOCCOC1c2ccccc2CCc2ccc(Cl)cc21|25|359.8970000000001|4.122800000000003|21.700000000000003|3|0|0.4285714285714285|7|3|2|25|2|0.6938919709062179|0.4412849720412807|2.870506230172923|-0.595286777835236|1|0|False|1|1
27323|N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)ethanamine|CN(C)CCOC1c2ccccc2C=Cc2ccccc21|21|279.38300000000004|3.8380000000000014|12.47|2|0|0.2631578947368421|4|3|2|21|0|0.8428944077983449|0.2853922063246432|2.4052756506969857|0.0136151130602809|1|0|False|1|1
27338|2-hydroxyethyl-dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium;iodide|C[N+](C)(CCO)CCOC12CCC(c3ccccc31)c1ccccc12|25|338.47100000000006|3.2546000000000017|29.46|2|1|0.4545454545454545|6|5|2|25|0|0.8194648511457512|0.4505972895471117|3.747686435019253|0.7925959291571238|1|0|False|1|1
27339|2-hydroxyethyl-dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium|C[N+](C)(CCO)CCOC12CCC(c3ccccc31)c1ccccc12|25|338.47100000000006|3.2546000000000017|29.46|2|1|0.4545454545454545|6|5|2|25|0|0.8194648511457512|0.4505972895471117|3.747686435019253|0.7925959291571238|1|0|False|1|1
27340|2-(3-chloro-11-methyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;chloride|CN1c2ccccc2C(=O)N(CC[NH+](C)C)c2cc(Cl)ccc21|23|330.839|2.2126|27.99000000000001|2|1|0.2777777777777778|3|3|2|23|0|0.9342763961508854|0.4013441337550365|3.0123633306661404|-0.8654383177275566|1|0|False|1|1
27341|3-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one|CN(C)CCN1C(=O)c2ccccc2N(C)c2ccc(Cl)cc21|23|329.8310000000001|3.6297000000000015|26.79|3|0|0.2777777777777778|3|3|2|23|0|0.8600170660875222|0.4128092598254277|2.158559724896911|-1.221514448035122|1|0|False|1|1
27342|N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide|CC(=O)Nc1ccc(NCCN(C)C)c(=O)cc1|18|249.314|0.9786999999999996|61.440000000000005|4|2|0.3846153846153846|5|1|1|18|0|0.8163059542758125|0.4798716738417254|2.0332841858035327|-1.402506198192767|1|0|False|1|1
27344|3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoyloxy]ethyl]azanium|CC[NH+](CC)CCOC(=O)CCNc1cccccc1=O|21|293.38700000000006|0.3167000000000013|59.84|4|2|0.5|9|1|1|21|0|0.6437488781530013|0.4268007773495111|3.285087427472586|-0.5346627532469523|1|0|False|1|1
27347|2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one|CCN(CC)CCCNc1cccccc1=O|17|234.343|2.1906|32.34|3|1|0.5|7|1|1|17|0|0.7339994671269681|0.3537687725235614|1.9984271587636329|-1.2331004437023998|1|0|False|1|1
27348|N-[5-oxo-4-(2-piperidin-1-ylethylamino)cyclohepta-1,3,6-trien-1-yl]acetamide|CC(=O)Nc1ccc(NCCN2CCCCC2)c(=O)cc1|21|289.3789999999999|1.903|61.440000000000005|4|2|0.5|5|2|1|21|0|0.8689319851652261|0.5103143874716988|2.0103436204321685|-1.4978500368101382|1|0|False|1|1
27349|N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide|CC(=O)Nc1ccc(NCCCN(C)C)c(=O)cc1|19|263.34099999999995|1.3687999999999996|61.440000000000005|4|2|0.4285714285714285|6|1|1|19|0|0.7609803681194696|0.4954146756279859|2.040048055950553|-1.3208416840898316|1|0|False|1|1
27353|2-(4-ethoxybenzenecarbothioyl)oxyethyl-diethylazanium;chloride|CCOc1ccc(C(=S)OCC[NH+](CC)CC)cc1|19|282.4289999999999|1.7020999999999995|22.9|3|1|0.5333333333333333|8|1|1|19|0|0.7340821082254353|0.3300049671015845|3.424934284598537|-0.5761589725045104|1|0|False|1|1
27359|2-[4-[3-(4-methoxyphenyl)butan-2-yl]phenoxy]-N,N-dimethylethanamine|COc1ccc(C(C)C(C)c2ccc(OCCN(C)C)cc2)cc1|24|327.468|4.542800000000004|21.700000000000003|3|0|0.4285714285714285|8|2|2|24|4|0.710168540588164|0.414084045630896|2.70372078698877|-0.526182292738475|1|0|False|1|1
27361|1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione|O=C1NC(=O)C2(c3ccc(Cl)cc3)CC12|15|221.643|1.2540999999999995|46.17|2|1|0.2727272727272727|1|3|1|15|4|0.7260038021243039|0.2432092488476967|3.2082999110531185|0.3172348446874998|1|0|False|1|1
27367|diethyl-[2-(2-phenylbutanoyloxy)ethyl]azanium;chloride|CCC(C(=O)OCC[NH+](CC)CC)c1ccccc1|19|264.38899999999995|1.6481|30.74|2|1|0.5625|8|1|1|19|2|0.7238019708144768|0.28221267789238|3.678647805445327|-0.3224408499890631|1|0|False|1|1
27375|3-(3-chloro-4-methylphenyl)-1,1-dimethylurea|Cc1ccc(NC(=O)N(C)C)cc1Cl|14|212.68|2.741920000000001|32.34|1|1|0.3|1|1|1|14|0|0.7629960812555916|0.1878763698205625|1.7576119786235314|-2.208989736496915|1|0|False|1|1
27376|6-ethyl-1,2,3,4-tetrahydroanthracene-9,10-dione|CCc1ccc2c(c1)C(=O)C1=C(CCCC1)C2=O|18|240.3019999999999|3.4986000000000024|34.14|2|0|0.375|1|3|1|18|0|0.7525137091351335|0.1980761951780661|2.356134883005488|0.4927567323146168|1|0|True|1|1
27377|2-(4-butylsulfanyl-3-methylphenyl)-N-hydroxyacetamide|CCCCSc1ccc(CC(=O)NO)cc1C|17|253.367|2.9351200000000004|49.33|3|2|0.4615384615384615|6|1|1|17|0|0.3545477751937134|0.4114455138947629|2.2043408862595406|-1.1232216530302177|1|0|False|1|1
27378|N-hydroxy-2-[3-methyl-4-(2-methylpropyl)phenyl]sulfanylacetamide|Cc1cc(SCC(=O)NO)ccc1CC(C)C|17|253.367|2.7910200000000014|49.33|3|2|0.4615384615384615|5|1|1|17|0|0.4817614731065201|0.407492827836742|2.2467384881950707|-1.0422209337531|1|0|False|1|1
27379|2-(4-butoxy-2-propylphenyl)-N-hydroxyacetamide|CCCCOc1ccc(CC(=O)NO)c(CCC)c1|19|265.35299999999995|2.8659000000000017|58.56|3|2|0.5333333333333333|8|1|1|19|0|0.431488960378017|0.4178694778532262|2.1262747780673337|-0.2365968657873789|1|0|False|1|1
27380|2-(4-butoxy-3-chlorophenyl)acetic acid|CCCCOc1ccc(CC(=O)O)cc1Cl|16|242.702|3.146000000000001|46.53|2|1|0.4166666666666667|6|1|1|16|0|0.7798705120385545|0.3231606685268329|1.711306866956722|-0.6440821513759063|1|0|False|1|1
27381|2-(4-butoxy-3-chlorophenyl)-N-hydroxyacetamide|CCCCOc1ccc(CC(=O)NO)cc1Cl|17|257.717|2.5668|58.56|3|2|0.4166666666666667|6|1|1|17|0|0.4678205177734316|0.4280688884094603|1.9218881857685448|-0.8681271117520235|1|0|False|1|1
27382|2-(4-butoxy-3-methoxyphenyl)-N-hydroxyacetamide|CCCCOc1ccc(CC(=O)NO)cc1OC|18|253.298|1.922|67.79|4|2|0.4615384615384615|7|1|1|18|0|0.442373495633396|0.5006915895825141|1.855834195222684|-0.3778394408931889|1|0|False|1|1
27383|2-[3-chloro-4-(3-methylbutoxy)phenyl]-N-hydroxyacetamide|CC(C)CCOc1ccc(CC(=O)NO)cc1Cl|18|271.744|2.8128|58.56|3|2|0.4615384615384615|6|1|1|18|0|0.6178252816067223|0.4356962029167244|2.029571155976216|-0.75818623250705|1|0|False|1|1
27384|2-(3-bromo-4-butoxyphenyl)-N-hydroxyacetamide|CCCCOc1ccc(CC(=O)NO)cc1Br|17|302.168|2.6759000000000004|58.56|3|2|0.4166666666666667|6|1|1|17|0|0.4823850080146865|0.4494251873059212|1.9983336849502145|-0.5641062065457882|1|0|False|1|1
27385|2-(4-butoxy-3-fluorophenyl)-N-hydroxyacetamide|CCCCOc1ccc(CC(=O)NO)cc1F|17|241.262|2.0525|58.56|3|2|0.4166666666666667|6|1|1|17|0|0.4550365189038682|0.4179693157644344|1.9512714918241905|-1.1419057854557877|1|0|False|1|1
27386|N'-(oxan-2-ylmethyl)pyridine-4-carbohydrazide|O=C(NNCC1CCCCO1)c1ccncc1|17|235.287|0.8850999999999993|63.25|4|2|0.5|4|2|1|17|2|0.7605901340377523|0.4624637313389804|2.741559806606068|-1.0983889457354237|1|0|False|1|1
27387|N'-undecylpyridine-4-carbohydrazide|CCCCCCCCCCCNNC(=O)c1ccncc1|21|291.439|3.8468000000000018|54.02|3|2|0.6470588235294118|12|1|1|21|0|0.4541601994944259|0.3254229870585585|2.083286747796608|-0.7379921538378952|1|0|False|1|1
27388|N-propyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|CCCNC(=O)CCNNC(=O)c1ccncc1|18|250.302|0.2323000000000011|83.12|4|3|0.4166666666666667|7|1|1|18|0|0.4777257072484051|0.4378848073510946|2.1329484576661226|-1.6206124047926|1|0|False|1|1
27389|N-cyclohexyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|O=C(CCNNC(=O)c1ccncc1)NC1CCCCC1|21|290.36700000000013|1.1549999999999987|83.12|4|3|0.5333333333333333|6|2|1|21|0|0.5420455820823739|0.4679925873512237|2.1795810731433924|-1.4906178909065957|1|0|False|1|1
27390|N'-(3,5-dimethyl-4-oxocyclohexyl)benzohydrazide|CC1CC(NNC(=O)c2ccccc2)CC(C)C1=O|19|260.337|1.9247|58.2|3|2|0.4666666666666667|3|2|1|19|4|0.816369745858148|0.3903450277364624|3.2145910001320024|-0.3880493114033578|1|0|False|1|1
27391|3,4,5-trimethoxy-N'-propan-2-ylbenzohydrazide|COc1cc(C(=O)NNC(C)C)cc(OC)c1OC|19|268.313|1.3551999999999995|68.82000000000001|5|2|0.4615384615384615|6|1|1|19|0|0.762312874625888|0.5239256308757799|2.0824860475969142|-0.6330736315917581|1|0|False|1|1
27392|N'-(4-hydroxy-4-methylpentan-2-yl)benzohydrazide|CC(CC(C)(C)O)NNC(=O)c1ccccc1|17|236.315|1.4705|61.36|3|3|0.4615384615384615|5|1|1|17|2|0.6784275098018359|0.3727238054717355|2.6851974119572386|-0.5151770338535471|1|0|False|1|1
27393|3-(2-benzoylhydrazinyl)-N-benzylpropanamide|O=C(CCNNC(=O)c1ccccc1)NCc1ccccc1|22|297.358|1.6274999999999986|70.23|3|3|0.1764705882352941|7|2|2|22|0|0.5371806925033751|0.5771029367446134|1.7492389821867569|-1.2548630412889548|1|0|False|1|1
27394|N-benzyl-3-[2-(3-chlorobenzoyl)hydrazinyl]propanamide|O=C(CCNNC(=O)c1cccc(Cl)c1)NCc1ccccc1|23|331.80300000000005|2.280899999999999|70.23|3|3|0.1764705882352941|7|2|2|23|0|0.538268709352169|0.604047676664514|1.872498514232575|-1.6436978901370434|1|0|False|1|1
27395|N-(2-phenylethyl)-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|O=C(CCNNC(=O)c1ccncc1)NCCc1ccccc1|23|312.373|1.064999999999999|83.12|4|3|0.2352941176470588|8|2|2|23|0|0.502745258681023|0.651514221692846|2.0070708866362903|-1.2433599197173215|1|0|False|1|1
27400|1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine|CN1CCC(=C2c3ccccc3CCc3sccc32)CC1|21|295.4510000000001|4.374200000000004|3.24|2|0|0.3684210526315789|0|4|2|21|0|0.6971894339624279|0.3353758032822755|2.5529587569085965|-0.5109900765076618|1|0|False|1|1
27402|1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine|CCc1cc(OC)c(CC(C)N)cc1OC|16|223.316|2.1559|44.48|3|1|0.5384615384615384|5|1|1|16|2|0.8315630423993422|0.3767134539155236|2.483736698324936|0.041389684102175|1|0|False|1|1
27403|2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium;iodide|CC(C[N+](C)(C)C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1|26|388.9440000000001|4.225900000000004|34.89|4|0|0.3|5|3|3|26|2|0.372519296707924|0.6404094684421189|2.929399868075328|-1.2841129557938116|1|0|False|1|1
27404|2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl-trimethylazanium|CC(C[N+](C)(C)C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1|26|388.9440000000001|4.225900000000004|34.89|4|0|0.3|5|3|3|26|2|0.372519296707924|0.6404094684421189|2.929399868075328|-1.2841129557938116|1|0|False|1|1
27405|2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylethyl-diethyl-methylazanium;iodide|CC[N+](C)(CC)CCSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1|27|402.9710000000001|4.617600000000004|34.89|4|0|0.3333333333333333|7|3|3|27|0|0.3283869647675292|0.6511934404365871|2.5153783909878182|-1.4048163299047038|1|0|False|1|1
27406|2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylethyl-diethyl-methylazanium|CC[N+](C)(CC)CCSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1|27|402.9710000000001|4.617600000000004|34.89|4|0|0.3333333333333333|7|3|3|27|0|0.3283869647675292|0.6511934404365871|2.5153783909878182|-1.4048163299047038|1|0|False|1|1
27407|2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylethyl-trimethylazanium;iodide|C[N+](C)(C)CCSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1|25|374.9170000000001|3.8374000000000033|34.89|4|0|0.2631578947368421|5|3|3|25|0|0.3864223943483437|0.6328052429987079|2.3327593680447745|-1.4117112233080642|1|0|False|1|1
27408|2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylethyl-trimethylazanium|C[N+](C)(C)CCSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1|25|374.9170000000001|3.8374000000000033|34.89|4|0|0.2631578947368421|5|3|3|25|0|0.3864223943483437|0.6328052429987079|2.3327593680447745|-1.4117112233080642|1|0|False|1|1
27415|9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3,4-dihydro-2H-carbazol-1-one|O=C1CCCc2c1n(CC1CCCN3CCCCC13)c1ccccc21|25|336.479|4.424800000000004|25.24|3|0|0.5909090909090909|2|5|2|25|4|0.8107000971678289|0.3804466835970019|3.228823077430894|-0.136981109677628|1|0|True|1|1
27418|N,N-dimethyl-2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyloxy)ethanamine|CN(C)CCOC1c2ccccc2CCCc2ccccc21|22|295.426|3.842900000000003|12.47|2|0|0.4|4|3|2|22|0|0.849430898375147|0.2903812749310792|2.196595232186757|-0.2307371016429545|1|0|False|1|1
27427|2,4-dimethyl-6-(trichloromethyl)-1,3,5-triazine|Cc1nc(C)nc(C(Cl)(Cl)Cl)n1|12|226.494|2.3151400000000004|38.67|3|0|0.5|0|1|1|12|0|0.6373818769060835|0.2340577255510743|2.9492591792738434|-0.7920444582878917|1|0|False|1|1
27428|2-(dichloromethyl)-4-methyl-6-(trichloromethyl)-1,3,5-triazine|Cc1nc(C(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|14|295.384|3.482920000000001|38.67|3|0|0.5|1|1|1|14|0|0.7445144408678629|0.2652632292137822|3.519134431845983|-0.7354401970589068|1|0|False|1|1
27430|2-[3-(4-chlorophenyl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(CCC(C)c1ccc(Cl)cc1)CC2|25|359.89700000000005|4.909100000000005|21.700000000000003|3|0|0.4285714285714285|6|3|2|25|2|0.7310822932374462|0.4424796942999586|2.5296344804437787|-0.6739524258352201|1|0|False|1|1
27431|trimethyl-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl]azanium;iodide|CC(C[N+](C)(C)C)Sc1nc2ccccc2c(=O)n1-c1ccccc1|25|354.4990000000001|3.5725000000000025|34.89|4|0|0.3|5|3|3|25|2|0.3990652504645419|0.6213175679138465|2.818407274128967|-1.0772017005283638|1|0|False|1|1
27432|trimethyl-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl]azanium|CC(C[N+](C)(C)C)Sc1nc2ccccc2c(=O)n1-c1ccccc1|25|354.4990000000001|3.5725000000000025|34.89|4|0|0.3|5|3|3|25|2|0.3990652504645419|0.6213175679138465|2.818407274128967|-1.0772017005283638|1|0|False|1|1
27434|9-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-methyl-3,4-dihydro-2H-carbazol-1-one|Cc1ccc2c(c1)c1c(n2CC2CCCN3CCCCC23)C(=O)CCC1|26|350.50600000000014|4.733220000000004|25.24|3|0|0.6086956521739131|2|5|2|26|4|0.781959849960714|0.3856469399507785|3.3021330081443256|-0.2946940479117499|1|0|True|1|1
27435|4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one|CCOC=C1N=C(c2ccccc2)OC1=O|16|217.224|1.8679|47.89|4|0|0.1666666666666666|3|2|1|16|0|0.440863480829874|0.3423914537142724|2.415781251268065|-0.6853939879743625|1|0|False|1|1
27441|2,7-dimethylpyrene|Cc1cc2ccc3cc(C)cc4ccc(c1)c2c34|18|230.31|5.200840000000003|0.0|0|0|0.1111111111111111|0|4|4|18|0|0.3640813987252043|0.2288450779602359|1.8704740762353111|0.0101556250524777|0|0|False|1|1
27443|6-(diethylaminomethyl)-3-methyl-2-phenylchromen-4-one|CCN(CC)Cc1ccc2oc(-c3ccccc3)c(C)c(=O)c2c1|24|321.4200000000001|4.610220000000004|33.45|3|0|0.2857142857142857|5|3|3|24|0|0.6878438814986896|0.5138486054730381|2.1128350664334583|-0.5273804359864834|1|0|False|1|1
27444|[4-[2-(diethylamino)ethoxy]phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone|CCc1oc2ccccc2c1C(=O)c1ccc(OCCN(CC)CC)cc1|27|365.4730000000001|4.946800000000004|42.68|4|0|0.3478260869565217|9|3|3|27|0|0.5034500945166162|0.5728237426798889|2.221555931867991|-0.5698313071502553|1|0|False|1|1
27445|10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrochloride|CC1C2Cc3ccccc3C1(C)CCN2CC1CC1|19|255.40499999999992|3.620800000000002|3.24|1|0|0.6666666666666666|2|4|1|19|6|0.7799250118711349|0.2120931039260095|3.98986913035969|1.108648934042516|1|0|False|1|1
27446|10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene|CC1C2Cc3ccccc3C1(C)CCN2CC1CC1|19|255.40499999999992|3.620800000000002|3.24|1|0|0.6666666666666666|2|4|1|19|6|0.7799250118711349|0.2120931039260095|3.98986913035969|1.108648934042516|1|0|False|1|1
27447|(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1|24|347.3960000000001|0.4449000000000012|112.73|5|3|0.3125|4|3|1|24|6|0.6816125812503079|0.4652452624797327|3.3644753094650985|0.2652485662686625|1|0|False|1|1
27448|4,5-dibromo-N-(4-bromophenyl)thiophene-2-carboxamide|O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1|17|439.954|5.2879000000000005|29.1|2|1|0.0|2|2|2|17|0|0.6765593022569005|0.4120438179211046|2.0539863854412115|-1.8356187083870588|0|0|False|1|1
27449|3,5-dibromo-N-[(4-bromophenyl)methyl]-2-hydroxybenzamide|O=C(NCc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O|20|463.951|4.609700000000002|49.33|2|2|0.0714285714285714|3|2|2|20|0|0.698033740751311|0.5194819736278531|1.9883325786082209|-0.9479550112762|1|0|False|1|1
27450|3,5-dibromo-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide|O=C(NCC1CCCO1)c1cc(Br)cc(Br)c1O|18|379.04800000000006|2.826000000000002|58.56|3|2|0.4166666666666667|3|2|1|18|2|0.849670319410228|0.4442952028747053|2.6865452661420424|-0.6917172619749331|1|0|False|1|1
27451|3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide|O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1S|19|465.992|5.515100000000001|29.1|2|2|0.0|2|2|2|19|0|0.562046865236076|0.4209477878682241|2.263186813347001|-1.3228716541353684|0|0|False|1|1
27452|7-chloro-N-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine|ON1CC(=NCC2CC2)N=c2ccc(Cl)cc2=C1c1ccccc1|24|339.8260000000001|2.6294000000000013|48.19|3|1|0.2631578947368421|3|4|2|24|0|0.934140809203714|0.5715555487728933|3.1169465163646013|-0.3371713135257668|1|0|False|1|1
27453|N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide|CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1|21|293.407|2.641700000000001|58.56|3|2|0.5882352941176471|9|1|1|21|0|0.7356411194584682|0.3821214161695981|2.370737519636414|-0.4515873321418952|1|0|False|1|1
27454|3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(3-methoxyphenyl)propan-1-one|COc1cccc(C(=O)CCNC(C)C(O)c2ccccc2)c1|23|313.397|2.979700000000001|58.56|4|2|0.3157894736842105|8|2|2|23|4|0.7356834551000843|0.7223286958054613|2.673593817970289|-0.396513817443639|1|0|False|1|1
27456|manganese(2+);5-sulfoquinolin-8-olate|O=S(=O)(O)c1ccc([O-])c2ncccc12|15|224.217|0.5551000000000001|90.32|4|1|0.0|1|2|2|15|0|0.7143225292892521|0.5198698621657274|2.8561443758395644|-0.90650703429132|1|0|False|1|1
27459|2-chloro-3-methoxynaphthalene-1,4-dione|COC1=C(Cl)C(=O)c2ccccc2C1=O|15|222.627|2.1624|43.370000000000005|3|0|0.0909090909090909|1|2|1|15|0|0.7314714542351517|0.2502114073615695|2.180262949948382|0.4511588561147467|1|0|True|1|1
27465|4-(4-amino-2,5-dichlorophenyl)-2,5-dichloroaniline|Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl|18|322.02200000000005|5.131600000000001|52.04|2|2|0.0|1|2|2|18|0|0.7150669994763803|0.4108420816282186|2.286854093614417|-0.4513804657793165|0|0|False|1|1
27469|3-chloro-1-(4-chlorophenyl)prop-2-en-1-one|O=C(C=CCl)c1ccc(Cl)cc1|12|201.052|3.2752000000000017|17.07|1|0|0.0|2|1|1|12|0|0.5295820943629562|0.1454912926312464|2.048843659309936|-0.5324804890305833|1|0|False|1|1
27473|2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene|CC1(C)N=C(c2ccccc2)C2C(c3ccc([N+](=O)[O-])cc3)N21|23|307.353|3.5591000000000026|58.51|4|0|0.2777777777777778|3|4|2|23|6|0.4947167663979788|0.5670638626492139|3.380866388185331|-0.5568811871714694|1|0|False|1|1
27476|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol|Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N|20|281.272|-2.139229999999999|129.41000000000005|9|4|0.5454545454545454|2|3|2|20|8|0.4969495413140904|0.2460986504971175|3.911312864332219|1.1164032726438748|1|0|False|1|1
27479|2-methylthioxanthen-9-one|Cc1ccc2sc3ccccc3c(=O)c2c1|16|226.3|3.7231200000000015|17.07|2|0|0.0714285714285714|0|3|3|16|0|0.5338000360267607|0.2487175423671322|1.844696635883448|-1.0614816958078497|1|0|False|1|1
27480|N,N-diethyl-1,3-benzodioxole-5-carboxamide|CCN(CC)C(=O)c1ccc2c(c1)OCO2|16|221.256|1.8973|38.77|3|0|0.4166666666666667|3|2|1|16|0|0.7820651500496548|0.2804673679186665|1.8740315522714093|-1.1813394303463247|1|0|False|1|1
27481|3-chloro-1-(4-nitrophenyl)prop-2-en-1-one|O=C(C=CCl)c1ccc([N+](=O)[O-])cc1|14|211.604|2.53|60.21|3|0|0.0|3|1|1|14|0|0.3340930078028885|0.3113120826292647|2.200587468283232|-0.8575300172058571|1|0|False|1|1
27482|diethyl-[2-[4-(2-methylpropoxy)benzoyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(OCC(C)C)cc1|21|294.415|1.8029|39.97|3|1|0.5882352941176471|9|1|1|21|0|0.7060991595060907|0.3401855639180876|3.0354125859494108|-0.4046562126345508|1|0|False|1|1
27486|6,7-dimethoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazolin-4-amine|C=CCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1|24|329.4040000000001|1.5372|76.74000000000001|7|1|0.4117647058823529|5|3|2|24|0|0.8337637250520699|0.6476711708596666|2.3221135732207863|-0.9785300725152126|1|0|False|1|1
27493|N-[(2-chlorophenyl)methyl]-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1Cl|23|332.79100000000005|1.675899999999999|83.12|4|3|0.1875|7|2|2|23|0|0.5318722666955236|0.69620087448832|2.1009789338129945|-1.8495091696695825|1|0|False|1|1
27494|N-[(2-methylphenyl)methyl]-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|Cc1ccccc1CNC(=O)CCNNC(=O)c1ccncc1|23|312.373|1.33092|83.12|4|3|0.2352941176470588|7|2|2|23|0|0.5319279396722821|0.67764977991|2.091475437309498|-1.6025322955891392|1|0|False|1|1
27495|N-[(3-methylphenyl)methyl]-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide|Cc1cccc(CNC(=O)CCNNC(=O)c2ccncc2)c1|23|312.373|1.3309199999999997|83.12|4|3|0.2352941176470588|7|2|2|23|0|0.531927939672282|0.67764977991|2.076051661085721|-1.6466089537000348|1|0|False|1|1
27496|(1-hydroxy-1-phenylpropan-2-yl)-[(4-methoxyphenyl)methyl]azanium;chloride|COc1ccc(C[NH2+]C(C)C(O)c2ccccc2)cc1|20|272.36800000000005|1.8807|46.07|2|2|0.2941176470588235|6|2|2|20|4|0.843184185408156|0.4696267774623135|3.3648982614405245|-0.01866799417442|1|0|False|1|1
27497|2-[(4-methoxyphenyl)methylamino]-1-phenylpropan-1-ol|COc1ccc(CNC(C)C(O)c2ccccc2)cc1|20|271.36|2.906900000000001|41.49|3|2|0.2941176470588235|6|2|2|20|4|0.8485429378713|0.5667093775742894|2.424275589375746|-0.34145676247549|1|0|False|1|1
27500|diethyl-[2-(5-imino-3-phenyl-1,2,4-oxadiazol-4-yl)ethyl]azanium;chloride|CC[NH+](CC)CCn1c(-c2ccccc2)noc1=N|19|261.349|0.5472699999999997|59.25000000000001|4|2|0.4285714285714285|6|2|2|19|0|0.7974511454693133|0.6811915480430568|3.7820925332681066|-0.8535552142449209|1|0|False|1|1
27501|N,N-diethyl-2-(5-imino-3-phenyl-1,2,4-oxadiazol-4-yl)ethanamine|CCN(CC)CCn1c(-c2ccccc2)noc1=N|19|260.341|1.96437|58.05|5|1|0.4285714285714285|6|2|2|19|0|0.8634785456367627|0.7138356475942369|2.568072020447594|-1.5076203760880786|1|0|False|1|1
27502|3,3-diphenylazetidin-2-one|O=C1NCC1(c1ccccc1)c1ccccc1|17|223.275|2.1025|29.1|1|1|0.1333333333333333|2|3|2|17|0|0.7760860250733598|0.2787585232910898|2.297106581840556|0.1867465078680882|1|0|False|1|1
27503|disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate|O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1|34|466.3540000000002|-0.5549000000000004|179.37|11|1|0.1304347826086956|8|4|4|34|0|0.3517687344392013|0.3212900970718091|3.2848087847307097|0.1082204607060685|0|0|False|1|1
27511|2,6-dichloro-N-(propan-2-ylideneamino)pyridine-4-carboxamide|CC(C)=NNC(=O)c1cc(Cl)nc(Cl)c1|15|246.097|2.514|54.35|3|1|0.2222222222222222|2|1|1|15|0|0.4948294268351569|0.3487163889751967|2.465061195726994|-1.7320322636842538|1|0|False|1|1
27512|N'-(4-methylpentan-2-yl)pyridine-4-carbohydrazide|CC(C)CC(C)NNC(=O)c1ccncc1|16|221.304|1.7505999999999995|54.02|3|2|0.5|5|1|1|16|2|0.7447440337889563|0.3970151427644361|2.732593504309648|-1.175269833687269|1|0|False|1|1
27514|1,2,4-trichloro-5-phenylbenzene|Clc1cc(Cl)c(-c2ccccc2)cc1Cl|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6070627742416598|0.2518132599422518|1.5660474045182031|-0.6566580224211334|0|0|False|1|1
27515|N-(4-ethoxyphenyl)-N-nitrosoacetamide|CCOc1ccc(N(N=O)C(C)=O)cc1|15|208.217|2.1196|58.97|4|0|0.3|4|1|1|15|0|0.5620917063086738|0.3765712754709255|2.291839310173524|-0.8693684990726465|1|0|False|1|1
27516|N-(4-ethoxy-2-nitrophenyl)-N-nitrosoacetamide|CCOc1ccc(N(N=O)C(C)=O)c([N+](=O)[O-])c1|18|253.214|2.0278|102.11|6|0|0.3|5|1|1|18|0|0.4534425828399189|0.3902832876470088|2.633186579838068|-1.3463169908204842|1|0|False|1|1
27527|N-(cycloheptylideneamino)pyridine-4-carboxamide|O=C(NN=C1CCCCCC1)c1ccncc1|17|231.299|2.5216000000000003|54.35|3|1|0.4615384615384615|2|2|1|17|0|0.6277753214482674|0.343638495841454|2.190474581840556|-1.507957466350477|1|0|False|1|1
27528|N-[(2-methylcyclohexylidene)amino]pyridine-4-carboxamide|CC1CCCCC1=NNC(=O)c1ccncc1|17|231.29900000000004|2.3775000000000004|54.35|3|1|0.4615384615384615|2|2|1|17|2|0.7943677668249381|0.343054047861945|2.7780826825872307|-1.1291965657064291|1|0|False|1|1
27529|N-[(3-methylcyclohexylidene)amino]pyridine-4-carboxamide|CC1CCCC(=NNC(=O)c2ccncc2)C1|17|231.299|2.3775000000000004|54.35|3|1|0.4615384615384615|2|2|1|17|2|0.7943677668249381|0.343054047861945|2.751328522461643|-1.296550727364312|1|0|False|1|1
27530|N-[(4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanylidene)amino]pyridine-4-carboxamide|CC1C(=NNC(=O)c2ccncc2)CC2(C(C)C)CC12|20|271.36400000000003|2.8695000000000013|54.35|3|1|0.5625|3|3|1|20|6|0.8593893786330845|0.3888254998619095|3.9435606734938906|0.037541486849135|1|0|False|1|1
27531|N'-(3-methylcyclohexyl)pyridine-4-carbohydrazide|CC1CCCC(NNC(=O)c2ccncc2)C1|17|233.315|1.8947|54.02|3|2|0.5384615384615384|3|2|1|17|4|0.7838964067291331|0.373037364939093|2.994378586020685|-1.0698971926420764|1|0|False|1|1
27537|3,4-dimethyl-6-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one|Cc1nn(-c2ccccc2)c(=O)c2noc(C)c12|18|241.25|1.99054|60.92|5|0|0.1538461538461538|1|3|3|18|0|0.6533031625515238|0.5150431603985441|2.1985846567611453|-1.9090151563514333|1|0|False|1|1
27539|1,2-dimethylchrysene|Cc1ccc2c(ccc3c4ccccc4ccc23)c1C|20|256.348|5.763040000000005|0.0|0|0|0.1|0|4|4|20|0|0.3506276823536388|0.2349734129231123|1.7894388723145165|-0.11424894566451|0|0|False|1|1
27540|9-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium;chloride|COc1ccc2c(c1)C1=C(CCNCC1)[NH2+]2|16|217.292|0.9981999999999998|37.87|2|2|0.3846153846153846|1|3|1|16|0|0.6886500725376842|0.2318709392099042|3.71922179777059|0.2135798136653813|1|0|False|1|1
27541|9-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole|COc1ccc2[nH]c3c(c2c1)CCNCC3|16|216.284|1.8647|37.05|2|2|0.3846153846153846|1|3|2|16|0|0.7631935575326566|0.3308926114994568|2.239380226575829|-0.2626491570231686|1|0|True|1|1
27543|9-methoxy-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole|COc1ccc2c(c1)c1c(n2C)CCNCC1|17|230.31099999999995|1.8751|26.19|3|1|0.4285714285714285|1|3|2|17|0|0.8092018714174521|0.373589116626875|2.3138869900038213|-0.226759493585594|1|0|True|1|1
27544|8-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium;chloride|COc1ccc2c(c1)[NH2+]C1=C2CCNCC1|16|217.292|0.9982|37.87|2|2|0.3846153846153846|1|3|1|16|0|0.6886500725376842|0.2318709392099042|3.6882152511257456|0.2022320616587562|1|0|False|1|1
27545|8-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole|COc1ccc2c3c([nH]c2c1)CCNCC3|16|216.284|1.8647|37.05|2|2|0.3846153846153846|1|3|2|16|0|0.7631935575326566|0.3308926114994568|2.261298393515272|-0.1912759777721687|1|0|True|1|1
27546|7-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium;chloride|Cc1cccc2c1[NH2+]C1=C2CCNCC1|15|201.293|1.29802|28.64|1|2|0.3846153846153846|0|3|1|15|0|0.6085354156026339|0.171486905087036|3.793421230692029|0.0517638728894733|1|0|False|1|1
27547|7-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole|Cc1cccc2c3c([nH]c12)CCNCC3|15|200.285|2.16452|27.82|1|2|0.3846153846153846|0|3|2|15|0|0.6698637193917741|0.2440060985357205|2.3695236782444766|-0.6273402315157799|1|0|True|1|1
27549|6-ethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole|CCn1c2c(c3ccccc31)CCNCC2|16|214.31199999999995|2.3494|16.96|2|1|0.4285714285714285|1|3|2|16|0|0.7707734545137974|0.2747246360051067|2.257627689750951|-0.5152844332029437|1|0|True|1|1
27551|3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole|CN1CCc2c(n(C)c3ccccc23)CC1|16|214.312|2.2087000000000003|8.17|2|0|0.4285714285714285|0|3|2|16|0|0.652510310698759|0.1826765014199197|2.125246803107528|-0.4706563347886687|1|0|True|1|1
27552|9-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole|Fc1ccc2[nH]c3c(c2c1)CCNCC3|15|204.248|1.9952|27.82|1|2|0.3333333333333333|0|3|2|15|0|0.6745457916589599|0.2443438363737779|2.3198411607619587|-0.8564098303495936|1|0|True|1|1
27553|9-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole|Cc1ccc2[nH]c3c(c2c1)CCNCC3|15|200.285|2.16452|27.82|1|2|0.3846153846153846|0|3|2|15|0|0.6698637193917741|0.2440060985357205|2.28082018174098|-0.4614178327277133|1|0|True|1|1
27555|9-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole|COc1ccc2c(c1)c1c(n2C)CCN(C)CC1|18|244.338|2.2173|17.4|3|0|0.4666666666666667|1|3|2|18|0|0.7650361211411384|0.2924414928962192|2.199765652236259|-0.505521956493261|1|0|True|1|1
27559|6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole|Cn1c2c(c3ccccc31)CCNCC2|15|200.2849999999999|1.8665|16.96|2|1|0.3846153846153846|0|3|2|15|0|0.68665300010996|0.2578922075461681|2.2553054964262937|-0.1524011687130066|1|0|True|1|1
27561|10-methoxy-6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole|COc1cccc2c1c1c(n2C)CCNCC1|17|230.31099999999995|1.8751|26.19|3|1|0.4285714285714285|1|3|2|17|0|0.8092018714174521|0.373589116626875|2.472631730977134|-0.0167202585037058|1|0|False|1|1
27562|10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-6-ium;chloride|COc1cccc2c1C1=C(CCNCC1)[NH2+]2|16|217.292|0.9981999999999998|37.87|2|2|0.3846153846153846|1|3|1|16|0|0.6886500725376842|0.2318709392099042|3.7373749892599513|0.316646691412775|1|0|False|1|1
27563|10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole|COc1cccc2[nH]c3c(c12)CCNCC3|16|216.284|1.8647|37.05|2|2|0.3846153846153846|1|3|2|16|0|0.7631935575326565|0.3308926114994568|2.4123510940062705|0.1355200841170125|1|0|False|1|1
27564|6-cyclopentylsulfanyl-9-ethylpurine|CCn1cnc2c(SC3CCCC3)ncnc21|17|248.355|2.8809000000000013|43.6|5|0|0.5833333333333334|3|3|2|17|0|0.7833701500435422|0.5119988433504993|2.6879170433790183|-1.2936395435662589|1|0|False|1|1
27566|N,N-dimethyl-2-phenyl-5H-cyclohepta[d][1,3]oxazol-6-amine|CN(C)C1=CC=c2oc(-c3ccccc3)nc2=CC1|19|252.317|1.7517999999999998|29.270000000000003|3|0|0.1875|2|3|2|19|0|0.8152051975082314|0.3526257348232064|3.2724036288392027|-0.2756276178610473|1|0|False|1|1
27578|(2-chlorophenyl)methyl-[2-[[8-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-8-oxooctanoyl]amino]ethyl]-diethylazanium;dichloride|CC[N+](CC)(CCNC(=O)CCCCCCC(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|42|621.7380000000002|6.979800000000008|58.2|2|2|0.5882352941176471|21|2|2|42|0|0.1167938695950582|0.4021328906945233|3.108245007660045|-0.3456050662687428|0|0|False|1|1
27579|(2-chlorophenyl)methyl-[2-[[8-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-8-oxooctanoyl]amino]ethyl]-diethylazanium|CC[N+](CC)(CCNC(=O)CCCCCCC(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|42|621.7380000000002|6.979800000000008|58.2|2|2|0.5882352941176471|21|2|2|42|0|0.1167938695950582|0.4021328906945233|3.108245007660045|-0.3456050662687428|0|0|False|1|1
27580|(2-chlorophenyl)methyl-[2-[[4-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-4-oxobutanoyl]amino]ethyl]-diethylazanium;dichloride|CC[N+](CC)(CCNC(=O)CCC(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|38|565.6300000000003|5.419400000000006|58.2|2|2|0.5333333333333333|17|2|2|38|0|0.2519130053684209|0.4260314056018017|3.0763772530142672|-0.4469104679178473|0|0|False|1|1
27581|(2-chlorophenyl)methyl-[2-[[4-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-4-oxobutanoyl]amino]ethyl]-diethylazanium|CC[N+](CC)(CCNC(=O)CCC(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|38|565.6300000000003|5.419400000000006|58.2|2|2|0.5333333333333333|17|2|2|38|0|0.2519130053684209|0.4260314056018017|3.0763772530142672|-0.4469104679178473|0|0|False|1|1
27588|1,3-dichloro-2-(2,6-dichlorophenyl)benzene|Clc1cccc(Cl)c1-c1c(Cl)cccc1Cl|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188123|0.2607162371296719|1.6311657818327632|-0.4923153015508188|0|0|False|1|1
27591|3-chloro-N-(4-chlorophenyl)aniline|Clc1ccc(Nc2cccc(Cl)c2)cc1|15|238.117|4.737000000000002|12.03|1|1|0.0|2|2|2|15|0|0.7963607651953722|0.2366255493078213|1.4278594157627715|-1.5348294068978738|1|0|False|1|1
27592|4-methylsulfonyl-N-phenylaniline|CS(=O)(=O)c1ccc(Nc2ccccc2)cc1|17|247.31900000000005|2.833700000000001|46.17|3|1|0.0769230769230769|3|2|2|17|0|0.9067840289737688|0.513933212578325|1.48373677414825|-1.3312524209355174|1|0|False|1|1
27593|3-methyl-N-(4-nitrophenyl)aniline|Cc1cccc(Nc2ccc([N+](=O)[O-])cc2)c1|17|228.251|3.6468200000000017|55.17|3|1|0.0769230769230769|3|2|2|17|0|0.6440308640841845|0.5285224815531181|1.6109944664559404|-1.719483253434224|1|0|False|1|1
27594|3-chloro-N-(4-nitrophenyl)aniline|O=[N+]([O-])c1ccc(Nc2cccc(Cl)c2)cc1|17|248.669|3.991800000000001|55.17|3|1|0.0|3|2|2|17|0|0.6599550499960726|0.5404395023369604|1.633829081840556|-1.8503053171008823|1|0|False|1|1
27595|3-nitro-N-(4-nitrophenyl)aniline|O=[N+]([O-])c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1|19|259.221|3.246600000000001|98.31|5|1|0.0|4|2|2|19|0|0.6707373025148469|0.7043600278776095|1.80331977081044|-1.4123620987565264|1|0|False|1|1
27606|(4-chlorophenyl)-[3-(2H-tetrazol-5-ylmethyl)indol-1-yl]methanone|O=C(c1ccc(Cl)cc1)n1cc(Cc2nn[nH]n2)c2ccccc21|24|337.7700000000001|3.0871000000000004|76.46000000000001|5|1|0.0588235294117647|3|4|4|24|0|0.6229456494157185|0.7228150996149547|2.376375661132876|-1.3333844504146752|1|0|False|1|1
27607|dimethyl-[2-(1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium;chloride|C[NH+](C)CCn1c2c(c3ccccc31)CCCC2=O|19|257.357|1.3048000000000002|26.44|2|1|0.4375|3|3|2|19|0|0.8813327734920374|0.3607931743441575|3.3020540717296454|-0.2674400342558473|1|0|True|1|1
27608|9-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-carbazol-1-one|CN(C)CCn1c2c(c3ccccc31)CCCC2=O|19|256.349|2.721900000000001|25.24|3|0|0.4375|3|3|2|19|0|0.8433694650719284|0.3745750457466532|2.286672020447595|-0.7580987222134262|1|0|True|1|1
27609|diethyl-[2-(1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium;chloride|CC[NH+](CC)CCn1c2c(c3ccccc31)CCCC2=O|21|285.41100000000006|2.085|26.44|2|1|0.5|5|3|2|21|0|0.8943455509102836|0.4074780669008976|3.428259005047554|-0.3020052056752904|1|0|True|1|1
27610|9-[2-(diethylamino)ethyl]-3,4-dihydro-2H-carbazol-1-one|CCN(CC)CCn1c2c(c3ccccc31)CCCC2=O|21|284.403|3.502100000000002|25.24|3|0|0.5|5|3|2|21|0|0.8393222003838257|0.4194486352605829|2.335640543509092|-0.8937784473429095|1|0|True|1|1
27612|1-(4-fluorophenyl)-4-(1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)butan-1-one|CC12CCC(CN(CCCC(=O)c3ccc(F)cc3)C1)C2(C)C|23|317.4480000000001|4.546700000000004|20.31|2|0|0.65|5|3|1|23|4|0.7427740367846023|0.2399173726310923|3.868307045659053|-0.2143536886720348|1|0|False|1|1
27616|4-(3-azabicyclo[3.2.2]nonan-1-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCC12CCC(CC1)CNC2)c1ccc(F)cc1|21|289.394|3.9585000000000026|29.1|2|1|0.6111111111111112|5|4|1|21|0|0.8313420615864727|0.3007208658658644|3.46213887602131|0.1011820906232381|1|0|False|1|1
27618|4-(3-azabicyclo[3.2.0]heptan-1-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCC12CCC1CNC2)c1ccc(F)cc1|19|261.34|3.178300000000001|29.1|2|1|0.5625|5|3|1|19|4|0.8247829853237582|0.2907154464992905|3.3091530584510416|0.4966579688891053|1|0|False|1|1
27619|1-(4-fluorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butan-1-one;chloride|O=C(CCC[NH+]1CCc2ccccc2C1)c1ccc(F)cc1|22|298.38100000000003|2.4298|21.51|1|1|0.3157894736842105|5|3|2|22|2|0.8412943821870636|0.330825585057999|3.548847822336885|-0.5825654823599091|1|0|False|1|1
27620|4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCc2ccccc2C1)c1ccc(F)cc1|22|297.37300000000005|3.8469000000000033|20.31|2|0|0.3157894736842105|5|3|2|22|0|0.781392427690217|0.3313285956765054|1.850865424494449|-1.23398868694|1|0|False|1|1
27626|6-chloro-2-N-phenyl-1,3,5-triazine-2,4-diamine|Nc1nc(Cl)nc(Nc2ccccc2)n1|15|221.65100000000004|1.8508|76.72|5|2|0.0|2|2|2|15|0|0.8094845999468867|0.6065430034248857|1.9572107574443471|-1.4558366640467666|1|0|False|1|1
27628|2-(4,6-dimethylpyrimidin-2-yl)-1-phenylguanidine|Cc1cc(C)nc(N=C(N)Nc2ccccc2)n1|18|241.29800000000003|2.15174|76.19|3|2|0.1538461538461538|2|2|2|18|0|0.6236224093674179|0.5169722577890369|2.1789665572136343|-1.2675634187978555|1|0|False|1|1
27629|1-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine|Cc1cc(C)nc(N=C(N)Nc2ccc(Cl)cc2)n1|19|275.743|2.8051400000000006|76.19|3|2|0.1538461538461538|2|2|2|19|0|0.6526258564363674|0.5404057767825842|2.2342146909846043|-1.4948973783699686|1|0|False|1|1
27634|2-(4,6-dimethylpyrimidin-2-yl)-1-(4-fluorophenyl)guanidine|Cc1cc(C)nc(N=C(N)Nc2ccc(F)cc2)n1|19|259.288|2.29084|76.19|3|2|0.1538461538461538|2|2|2|19|0|0.6405372903428151|0.5281010380132768|2.240960119141354|-1.613152990085179|1|0|False|1|1
27635|1-(4-bromophenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine|Cc1cc(C)nc(N=C(N)Nc2ccc(Br)cc2)n1|19|320.194|2.9142400000000004|76.19|3|2|0.1538461538461538|2|2|2|19|0|0.6588074499566137|0.566855090909032|2.304289291855431|-1.3521134164862318|1|0|False|1|1
27636|2-(4,6-dimethylpyrimidin-2-yl)-1-(4-iodophenyl)guanidine|Cc1cc(C)nc(N=C(N)Nc2ccc(I)cc2)n1|19|367.194|2.7563400000000007|76.19|3|2|0.1538461538461538|2|2|2|19|0|0.4863114866531465|0.5925299602932101|2.443829785324226|-1.6134826096322317|1|0|False|1|1
27641|(2,3,4,5,6-pentachlorophenyl)methanol|OCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|13|280.365|4.445900000000001|20.23|1|1|0.1428571428571428|1|1|1|13|0|0.5951289098383125|0.1825226834567773|2.6753628269319023|0.2571382251357538|1|0|False|1|1
27647|4,6-dichloro-N,N-diphenyl-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1|21|317.17900000000003|4.648200000000003|41.91|4|0|0.0|3|3|3|21|0|0.7050593822285559|0.581992556519648|2.1321999886541114|-0.7372159898366712|1|0|False|1|1
27648|3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid|CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I|20|613.9590000000001|3.156200000000001|83.63|3|2|0.3333333333333333|4|1|1|20|2|0.4039585003161376|0.476247004917688|3.668142848211248|-0.31088123829615|0|0|False|1|1
27654|aziridin-1-yl-[3,5-bis(aziridine-1-carbonyl)phenyl]methanone|O=C(c1cc(C(=O)N2CC2)cc(C(=O)N2CC2)c1)N1CC1|21|285.30300000000005|0.054|60.24|3|0|0.4|3|4|1|21|0|0.7375691879005186|0.3211345644867823|1.68507659607147|-0.7841943633128095|1|0|False|1|1
27657|9,10-dioxoanthracene-1-diazonium;chloride|N#[N+]c1cccc2c1C(=O)c1ccccc1C2=O|18|235.222|2.946580000000001|62.29|3|0|0.0|0|3|2|18|0|0.5625602392064966|0.376267001412372|2.3670434802905564|0.3914537727231111|1|0|True|1|1
27658|9,10-dioxoanthracene-1-diazonium|N#[N+]c1cccc2c1C(=O)c1ccccc1C2=O|18|235.222|2.946580000000001|62.29|3|0|0.0|0|3|2|18|0|0.5625602392064966|0.376267001412372|2.3670434802905564|0.3914537727231111|1|0|True|1|1
27659|trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxycarbonyl]benzoyl]oxypropyl]azanium;diiodide|C[N+](C)(C)CCCOC(=O)c1ccc(C(=O)OCCC[N+](C)(C)C)cc1|26|366.5020000000001|2.1928|52.60000000000001|4|0|0.6|10|1|1|26|0|0.361855582991424|0.34265048280286|2.5395468521010223|0.1229718774663423|1|0|False|1|1
27660|trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxycarbonyl]benzoyl]oxypropyl]azanium|C[N+](C)(C)CCCOC(=O)c1ccc(C(=O)OCCC[N+](C)(C)C)cc1|26|366.5020000000001|2.1928|52.60000000000001|4|0|0.6|10|1|1|26|0|0.361855582991424|0.34265048280286|2.5395468521010223|0.1229718774663423|1|0|False|1|1
27675|6-(tribromomethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(C(Br)(Br)Br)n1|12|361.823|1.331|90.71|5|2|0.25|0|1|1|12|0|0.6802380802906592|0.4334855937403387|3.2633926780331475|-0.5731358939378334|1|0|False|1|1
27676|6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(C(Cl)(Cl)Cl)n1|12|228.47000000000003|0.8627|90.71|5|2|0.25|0|1|1|12|0|0.642861973577453|0.3741631744940679|2.9482988815070925|-0.6894957453213834|1|0|False|1|1
27684|2-(4-methylphenyl)-4,6-diphenyl-1,3,5-triazine|Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1|25|323.39900000000006|5.181020000000005|38.67|3|0|0.0454545454545454|3|4|4|25|0|0.5211666165296002|0.4380792448344564|1.5909562204019387|-0.6528604273147559|0|0|False|1|1
27686|5-[3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid|O=C(O)c1cc(=O)c2cc(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1|34|468.3700000000002|2.1145|173.70999999999998|9|3|0.1304347826086956|8|4|4|34|2|0.3454134595698074|0.3829607442669823|3.11546958844359|0.1599879794610156|0|0|False|1|1
27687|4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid|O=S(=O)(O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1|19|321.14500000000004|2.1687000000000003|105.07|6|2|0.0|3|2|2|19|0|0.8345926823144639|0.65956101952422|2.205680008613273|-1.1446133839010368|1|0|False|1|1
27688|N-[(4-aminopyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)amino]formamide|Nc1c(C(=O)NNC=O)nnc2ccnn12|16|221.18|-1.9027|127.3|7|3|0.0|3|2|2|16|0|0.4099128462426479|0.4189589173363438|2.965203859963717|-2.3681391537846688|1|0|False|1|1
27693|6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C[NH+](C)CC2|15|208.28099999999995|0.2745999999999997|22.9|2|1|0.5|2|2|1|15|2|0.7539184893291936|0.2125583927992598|3.883104321591407|0.1589466375168266|1|0|False|1|1
27694|6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(C)CC2|15|207.273|1.6917|21.700000000000003|3|0|0.5|2|2|1|15|0|0.7363350853363305|0.2224046456203363|1.894333118803916|-0.0556671050787733|1|0|False|1|1
27696|(4-phenyl-1-bicyclo[2.2.2]octanyl)azanium;chloride|[NH3+]C12CCC(c3ccccc3)(CC1)CC2|15|202.321|2.2729|27.64|0|1|0.5714285714285714|1|4|1|15|0|0.7233210341774899|0.1604897605682916|3.9552398211430297|0.1821944896100933|1|0|False|1|1
27697|4-phenylbicyclo[2.2.2]octan-1-amine|NC12CCC(c3ccccc3)(CC1)CC2|15|201.313|2.989700000000002|26.02|1|1|0.5714285714285714|1|4|1|15|0|0.742367238161081|0.1769257328010429|3.353174436527645|0.3246960065015932|1|0|False|1|1
27698|2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile|COc1ccc(C(C#N)=C(c2ccccc2)c2ccccc2)cc1|24|311.384|5.177880000000004|33.02|2|0|0.0454545454545454|4|3|3|24|0|0.4912123949946694|0.4034913298264058|1.9329822545394693|-0.1638938123705792|0|0|False|1|1
27700|(9R,10S)-10-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol|NC1c2ccccc2Cc2ccccc2C1O|17|225.291|2.3242000000000007|46.25|2|2|0.2|0|3|2|17|4|0.7224688962309471|0.3413603920564507|2.951718303446116|0.5630219948444413|1|0|False|1|1
27701|(9R,10R)-10-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol|NC1c2ccccc2Cc2ccccc2C1O|17|225.291|2.3242000000000007|46.25|2|2|0.2|0|3|2|17|4|0.7224688962309471|0.3413603920564507|2.951718303446116|0.5630219948444413|1|0|False|1|1
27704|diethyl-[(3-methyl-4-oxo-2-phenylchromen-6-yl)methyl]azanium;chloride|CC[NH+](CC)Cc1ccc2oc(-c3ccccc3)c(C)c(=O)c2c1|24|322.42800000000005|3.193120000000002|34.650000000000006|2|1|0.2857142857142857|5|3|3|24|0|0.7827121375993973|0.5027230259278056|3.0960626682434125|0.126002850367475|1|0|False|1|1
27705|2,3-dimethyl-6-(piperidin-1-ium-1-ylmethyl)chromen-4-one;chloride|Cc1oc2ccc(C[NH+]3CCCCC3)cc2c(=O)c1C|20|272.36799999999994|1.97864|34.650000000000006|2|1|0.4705882352941176|2|3|2|20|0|0.9069194998259652|0.3667319149906706|3.6826550666464986|0.12476526410041|1|0|False|1|1
27706|2,3-dimethyl-6-(piperidin-1-ylmethyl)chromen-4-one|Cc1oc2ccc(CN3CCCCC3)cc2c(=O)c1C|20|271.36|3.3957400000000018|33.45|3|0|0.4705882352941176|2|3|2|20|0|0.8391060402504289|0.3785919989943236|2.075104459359048|-0.65290641947319|1|0|False|1|1
27707|dimethyl-[(3-methyl-4-oxo-2-phenylchromen-6-yl)methyl]azanium;chloride|Cc1c(-c2ccccc2)oc2ccc(C[NH+](C)C)cc2c1=O|22|294.374|2.4129200000000006|34.650000000000006|2|1|0.2105263157894736|3|3|3|22|0|0.8048303463782779|0.4486418121723848|2.936465788948542|0.1783402006461091|1|0|False|1|1
27708|6-[(dimethylamino)methyl]-3-methyl-2-phenylchromen-4-one|Cc1c(-c2ccccc2)oc2ccc(CN(C)C)cc2c1=O|22|293.366|3.830020000000003|33.45|3|0|0.2105263157894736|3|3|3|22|0|0.7356033579561571|0.4611831474762057|2.048339982496932|-0.3720316147686635|1|0|False|1|1
27709|3-methyl-2-phenyl-6-(piperidin-1-ylmethyl)chromen-4-one;hydrochloride|Cc1c(-c2ccccc2)oc2ccc(CN3CCCCC3)cc2c1=O|25|333.43100000000004|4.754320000000004|33.45|3|0|0.3181818181818182|3|4|3|25|0|0.6930789167015261|0.4814374202527191|2.0270925428152093|-0.484408272393708|1|0|False|1|1
27710|3-methyl-2-phenyl-6-(piperidin-1-ylmethyl)chromen-4-one|Cc1c(-c2ccccc2)oc2ccc(CN3CCCCC3)cc2c1=O|25|333.43100000000004|4.754320000000004|33.45|3|0|0.3181818181818182|3|4|3|25|0|0.6930789167015261|0.4814374202527191|2.0270925428152093|-0.484408272393708|1|0|False|1|1
27711|3-methyl-6-(morpholin-4-ium-4-ylmethyl)-2-phenylchromen-4-one;chloride|Cc1c(-c2ccccc2)oc2ccc(C[NH+]3CCOCC3)cc2c1=O|25|336.41100000000006|2.183520000000001|43.88|3|1|0.2857142857142857|3|4|3|25|0|0.7972824820088148|0.6083478761009607|3.3274777904442923|-0.001170585206944|1|0|False|1|1
27712|3-methyl-6-(morpholin-4-ylmethyl)-2-phenylchromen-4-one|Cc1c(-c2ccccc2)oc2ccc(CN3CCOCC3)cc2c1=O|25|335.4030000000001|3.600620000000003|42.68000000000001|4|0|0.2857142857142857|3|4|3|25|0|0.733364973517584|0.5948538242730729|2.089204871582332|-0.6847539464033439|1|0|False|1|1
27713|cyclopentyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium;chloride|O=C(C[NH2+]C1CCCC1)c1ccc(O)c(O)c1|17|236.29100000000005|0.7864999999999993|74.14|3|3|0.4615384615384615|4|2|1|17|0|0.5341577277565499|0.3655003086906941|3.3907502356867107|0.4035048806489116|1|0|True|1|1
27714|2-(cyclopentylamino)-1-(3,4-dihydroxyphenyl)ethanone|O=C(CNC1CCCC1)c1ccc(O)c(O)c1|17|235.283|1.8127|69.56|4|3|0.4615384615384615|4|2|1|17|0|0.549649063384394|0.4314450558913146|2.1128194664559405|0.1673621797652471|1|0|True|1|1
27715|cyclohexyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium;chloride|O=C(C[NH2+]C1CCCCC1)c1ccc(O)c(O)c1|18|250.318|1.1765999999999992|74.14|3|3|0.5|4|2|1|18|0|0.5546063480301879|0.374234415324311|3.308869724634449|0.3617585272240277|1|0|True|1|1
27716|2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone|O=C(CNC1CCCCC1)c1ccc(O)c(O)c1|18|249.31|2.2028000000000008|69.56|4|3|0.5|4|2|1|18|0|0.5649436486754191|0.4406132687658336|2.1061113535937253|0.1387348652783444|1|0|True|1|1
27717|[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium;chloride|O=C(C[NH2+]C1CCc2ccccc2C1)c1ccc(O)c(O)c1|22|298.362|1.401399999999999|74.14|3|3|0.2777777777777778|4|3|2|22|2|0.5898899044979515|0.5593098543614565|3.531997856677544|0.3149609730786364|1|0|True|1|1
27718|1-(3,4-dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone|O=C(CNC1CCc2ccccc2C1)c1ccc(O)c(O)c1|22|297.35400000000004|2.4276000000000018|69.56|4|3|0.2777777777777778|4|3|2|22|2|0.5986381823760496|0.6573816234147363|2.643701153380841|-0.0340135749959545|1|0|True|1|1
27720|2-[4-bromo-2-(diethylaminomethyl)phenoxy]acetohydrazide|CCN(CC)Cc1cc(Br)ccc1OCC(=O)NN|19|330.2260000000001|1.6595999999999995|67.59|4|2|0.4615384615384615|7|1|1|19|0|0.4532777219592451|0.5402592489008223|2.17998740506298|-1.8898430660959689|1|0|False|1|1
27721|2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]acetohydrazide|NNC(=O)COc1ccc(Br)cc1CN1CCCCC1|20|342.23700000000025|1.8037|67.58999999999999|4|2|0.5|5|2|1|20|0|0.4865239905509708|0.5446034140606486|2.046287455310466|-1.841771586822536|1|0|False|1|1
27722|2-[4-bromo-2-(morpholin-4-ylmethyl)phenoxy]acetohydrazide|NNC(=O)COc1ccc(Br)cc1CN1CCOCC1|20|344.20900000000023|0.6499999999999999|76.82|5|2|0.4615384615384615|5|2|1|20|0|0.4660293397261201|0.5560235726911574|2.125834823731518|-2.075575844606281|1|0|False|1|1
27729|2-[4-bromo-2-[(dimethylamino)methyl]phenoxy]acetohydrazide|CN(C)Cc1cc(Br)ccc1OCC(=O)NN|17|302.172|0.8794000000000002|67.59|4|2|0.3636363636363636|5|1|1|17|0|0.4812369906902694|0.5131495418176795|2.1378174179609584|-1.8448134403063765|1|0|False|1|1
27735|2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid|O=C(O)c1ccccc1Sc1cccc(C(F)(F)F)c1|20|298.285|4.554800000000001|37.3|2|1|0.0714285714285714|3|2|2|20|0|0.9025712437356388|0.4222779359107879|1.973212578608221|-1.2888417797135898|1|0|False|1|1
27744|6-[[3-(2-chlorophenyl)-5-methyl-1,2-thiazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1snc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|29|451.95700000000016|3.017220000000001|99.6|6|2|0.3684210526315789|4|4|2|29|6|0.6929716128617875|0.7811490543171712|3.801839515161306|-0.2084146709236447|1|0|False|1|1
27745|1-chloro-4-(2-chloroethylsulfonyl)benzene|O=S(=O)(CCCl)c1ccc(Cl)cc1|13|239.123|2.3525|34.14|2|0|0.25|3|1|1|13|0|0.7584843371814687|0.2270194462456725|1.9236933763824524|-1.649066373310608|1|0|False|1|1
27755|3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-thiazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1snc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|28|417.51200000000017|2.36382|99.6|6|2|0.3684210526315789|4|4|2|28|6|0.7411923304219449|0.7641898062960082|3.700264435752128|-0.0334940794731678|1|0|False|1|1
27757|N-(3-chlorophenyl)-2,4-dinitroaniline|O=[N+]([O-])c1ccc(Nc2cccc(Cl)c2)c([N+](=O)[O-])c1|20|293.66600000000005|3.900000000000001|98.31|5|1|0.0|4|2|2|20|0|0.6805440502439616|0.7328534509292648|1.9473479632236064|-1.9136468903063009|1|0|False|1|1
27761|2-amino-N-[4-(diethylamino)-2-methylphenyl]benzamide|CCN(CC)c1ccc(NC(=O)c2ccccc2N)c(C)c1|22|297.40200000000004|3.675720000000002|58.36|3|2|0.2777777777777778|5|2|2|22|0|0.8277504168488212|0.6305467214444194|1.905269637136316|-1.6906888470774553|1|0|True|1|1
27768|1,6-dibromonaphthalen-2-ol|Oc1ccc2cc(Br)ccc2c1Br|13|301.965|4.070400000000001|20.23|1|1|0.0|0|2|2|13|0|0.7775027486379165|0.2529142864487493|2.094647442316518|0.0136287545078923|1|0|False|1|1
27777|2-N,2-N-diethyl-4-N,4-N,6-N,6-N-tetramethyl-1,3,5-triazine-2,4,6-triamine|CCN(CC)c1nc(N(C)C)nc(N(C)C)n1|17|238.339|0.8497999999999999|48.39000000000001|6|0|0.7272727272727273|5|1|1|17|0|0.7577209185600814|0.360065793489443|2.595734274148249|-0.9972077308759234|1|0|False|1|1
27778|2-N,4-N,6-N-triethyl-1,3,5-triazine-2,4,6-triamine|CCNc1nc(NCC)nc(NCC)n1|15|210.285|1.167|74.76|6|3|0.6666666666666666|6|1|1|15|0|0.654108141578112|0.4175170770753844|2.3647710209613013|-0.6067742383612466|1|0|False|1|1
27779|diethyl-[2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)Cc1ccc2c(c1)CCCC2|21|290.4270000000001|1.5758000000000003|30.74|2|1|0.6111111111111112|7|2|1|21|0|0.7729675623239948|0.2998442418056543|3.225265158893708|-0.2454548263236714|1|0|False|1|1
27781|9-(4-propan-2-ylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one|CC(C)N1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1|25|332.4470000000001|3.883600000000003|23.55|3|0|0.3181818181818182|2|4|3|25|0|0.7113299381588079|0.4097566886525172|2.069743543868949|-0.6518504599650241|1|0|False|1|1
27783|5-(1H-indol-3-yl)-2,3-dihydro-1H-1,4-benzodiazepine|c1ccc2c(c1)NCCN=C2c1c[nH]c2ccccc12|20|261.32800000000003|3.4308000000000014|40.18|2|2|0.1176470588235294|1|4|3|20|0|0.6919046407748392|0.3960015505345305|2.364838872314513|0.18979983805118|1|0|False|1|1
27784|2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4,6-triamine|CC(C)Nc1nc(N)nc(NC(C)C)n1|15|210.28500000000005|1.0943999999999996|88.75|6|3|0.6666666666666666|4|1|1|15|0|0.6891554111851048|0.4001764185991638|2.4783638880346857|-0.78313687570612|1|0|False|1|1
27792|N-[3-(dimethylamino)-2-methyl-1-phenylpropylidene]-2-phenylacetamide;hydrochloride|CC(CN(C)C)C(=NC(=O)Cc1ccccc1)c1ccccc1|23|308.425|3.442700000000002|32.67|2|0|0.3|6|2|2|23|2|0.7658144685830237|0.3761441659837651|2.7855084060233697|-0.7617047867540129|1|0|False|1|1
27793|N-[3-(dimethylamino)-2-methyl-1-phenylpropylidene]-2-phenylacetamide|CC(CN(C)C)C(=NC(=O)Cc1ccccc1)c1ccccc1|23|308.425|3.442700000000002|32.67|2|0|0.3|6|2|2|23|2|0.7658144685830237|0.3761441659837651|2.7855084060233697|-0.7617047867540129|1|0|False|1|1
27794|9-butan-2-yl-3-N,3-N,6-N,6-N-tetramethylacridine-3,6-diamine|CCC(C)c1c2ccc(N(C)C)cc2nc2cc(N(C)C)ccc12|24|321.468|5.0335000000000045|19.370000000000005|3|0|0.3809523809523809|4|3|3|24|2|0.628020774838752|0.4428094433011967|2.9057002105737126|-0.4232325128970498|0|0|False|1|1
27795|3-N,3-N,6-N,6-N-tetramethyl-9-phenylacridine-3,6-diamine|CN(C)c1ccc2c(-c3ccccc3)c3ccc(N(C)C)cc3nc2c1|26|341.4580000000001|5.187000000000005|19.37|3|0|0.1739130434782608|3|4|4|26|0|0.478255198185245|0.3796969419795967|2.1576454977796686|-0.4885390711340615|0|0|False|1|1
27796|N-(2-methyl-1-phenyl-2-piperidin-1-ium-1-ylpropylidene)acetamide;chloride|CC(=O)N=C(c1ccccc1)C(C)(C)[NH+]1CCCCC1|20|273.40000000000003|1.8696|33.87|1|1|0.5294117647058824|3|2|1|20|0|0.8382094902202213|0.2325218197908962|3.690325410776053|-0.268727708635445|1|0|False|1|1
27797|N-(2-methyl-1-phenyl-2-piperidin-1-ylpropylidene)acetamide|CC(=O)N=C(c1ccccc1)C(C)(C)N1CCCCC1|20|272.392|3.2867000000000024|32.67|2|0|0.5294117647058824|3|2|1|20|0|0.7909807360450862|0.2349857054154392|2.52301304813869|-0.6567265664913449|1|0|False|1|1
27798|2-chloro-N-(2-methyl-1-phenyl-2-piperidin-1-ium-1-ylpropylidene)benzamide;chloride|CC(C)(C(=NC(=O)c1ccccc1Cl)c1ccccc1)[NH+]1CCCCC1|26|369.9160000000002|3.816900000000003|33.87|1|1|0.3636363636363636|4|3|2|26|0|0.8166137103290556|0.3880688905123431|3.313383959318132|-0.7067525662523422|1|0|False|1|1
27799|2-chloro-N-(2-methyl-1-phenyl-2-piperidin-1-ylpropylidene)benzamide|CC(C)(C(=NC(=O)c1ccccc1Cl)c1ccccc1)N1CCCCC1|26|368.9080000000002|5.234000000000005|32.67|2|0|0.3636363636363636|4|3|2|26|0|0.6916068611238354|0.3866852894063411|2.430012441646614|-1.005213226141496|0|0|False|1|1
27800|N-[1-(4-chlorophenyl)-2-methyl-2-piperidin-1-ium-1-ylpropylidene]benzamide;chloride|CC(C)(C(=NC(=O)c1ccccc1)c1ccc(Cl)cc1)[NH+]1CCCCC1|26|369.9160000000002|3.816900000000002|33.87|1|1|0.3636363636363636|4|3|2|26|0|0.8166137103290556|0.3880688905123431|3.275524084058256|-0.7192861297008039|1|0|False|1|1
27801|N-[1-(4-chlorophenyl)-2-methyl-2-piperidin-1-ylpropylidene]benzamide|CC(C)(C(=NC(=O)c1ccccc1)c1ccc(Cl)cc1)N1CCCCC1|26|368.9080000000002|5.234000000000005|32.67|2|0|0.3636363636363636|4|3|2|26|0|0.6916068611238354|0.3866852894063411|2.392152566386738|-1.0177467895899577|0|0|False|1|1
27802|4-chloro-N-(2-methyl-1-phenyl-2-piperidin-1-ium-1-ylpropylidene)benzamide;chloride|CC(C)(C(=NC(=O)c1ccc(Cl)cc1)c1ccccc1)[NH+]1CCCCC1|26|369.9160000000002|3.816900000000002|33.87|1|1|0.3636363636363636|4|3|2|26|0|0.8166137103290556|0.3880688905123431|3.275524084058256|-0.7192861297008039|1|0|False|1|1
27803|4-chloro-N-(2-methyl-1-phenyl-2-piperidin-1-ylpropylidene)benzamide|CC(C)(C(=NC(=O)c1ccc(Cl)cc1)c1ccccc1)N1CCCCC1|26|368.9080000000002|5.234000000000005|32.67|2|0|0.3636363636363636|4|3|2|26|0|0.6916068611238354|0.3866852894063411|2.392152566386738|-1.0177467895899577|0|0|False|1|1
27804|N-[phenyl-(1-piperidin-1-ium-1-ylcyclohexyl)methylidene]acetamide;chloride|CC(=O)N=C(c1ccccc1)C1([NH+]2CCCCC2)CCCCC1|23|313.4650000000001|2.7939000000000007|33.87|1|1|0.6|3|3|1|23|0|0.8555378978509699|0.2456026752717394|3.755432999150642|-0.1209250888977782|1|0|False|1|1
27805|N-[phenyl-(1-piperidin-1-ylcyclohexyl)methylidene]acetamide|CC(=O)N=C(c1ccccc1)C1(N2CCCCC2)CCCCC1|23|312.4570000000001|4.211000000000004|32.67|2|0|0.6|3|3|1|23|0|0.7831919294477209|0.2461025243002775|2.6926662942137884|-0.3203077169467347|1|0|False|1|1
27808|2-(5-hydroxy-1-benzothiophen-3-yl)acetic acid|O=C(O)Cc1csc2ccc(O)cc12|14|208.238|2.234|57.53|3|2|0.1|2|2|2|14|0|0.7952408690751769|0.4842661835664078|2.2545941951595942|-0.4173379462895857|1|0|False|1|1
27811|pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22)-octaene|c1ccc2c(c1)CCc1cc3ccc4c(c3cc1-2)CCCC4|22|284.40200000000004|5.484200000000004|0.0|0|0|0.2727272727272727|0|5|3|22|0|0.5122288663244727|0.2735529164071332|2.205109371172771|0.24813627904075|0|0|False|1|1
27815|7-nitro-4-phenylsulfanyl-2,1,3-benzoxadiazole|O=[N+]([O-])c1ccc(Sc2ccccc2)c2nonc12|19|273.273|3.2822000000000013|82.06|6|0|0.0|3|3|3|19|0|0.5376438516359971|0.5976073055089559|2.412194957510531|-1.722781299642368|1|0|False|1|1
27836|pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,17,19,21-decaene|c1ccc2c(c1)CCc1cc3ccc4ccccc4c3cc1-2|22|280.37|5.758600000000004|0.0|0|0|0.0909090909090909|0|5|4|22|0|0.359232686411077|0.2411857391982984|1.9348240564874573|0.1392307093858909|0|0|False|1|1
27837|2-[4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid|Cc1ccc(OCC(=O)O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1|25|353.29600000000005|3.7295200000000017|75.63|3|2|0.1764705882352941|5|2|2|25|0|0.8588318414994838|0.6869532413808961|1.895974765588408|-1.656374424426421|1|0|False|1|1
27838|2-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]acetic acid|O=C(O)COc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1|24|339.269|3.421100000000002|75.63|3|2|0.125|5|2|2|24|0|0.8751351554026301|0.6770230732107712|1.8003495872068012|-1.6677902273711966|1|0|False|1|1
27839|2-[4-chloro-2-[(4-methylbenzoyl)amino]phenoxy]acetic acid|Cc1ccc(C(=O)Nc2cc(Cl)ccc2OCC(=O)O)cc1|22|319.744|3.3641200000000007|75.63|3|2|0.125|5|2|2|22|0|0.8856687765382251|0.663398896905399|1.64470318064199|-1.5641610980795233|1|0|False|1|1
27841|4-(2-naphthalen-1-ylethenyl)pyridine|C(=Cc1cccc2ccccc12)c1ccncc1|18|231.298|4.405200000000003|12.89|1|0|0.0|2|3|3|18|0|0.6364476160751421|0.220199018269829|1.862517990094478|-0.4982700513194666|1|0|False|1|1
27842|5-chloro-3-(morpholin-4-ylmethyl)-1,3-benzoxazol-2-one|O=c1oc2ccc(Cl)cc2n1CN1CCOCC1|18|268.7|1.5375999999999994|47.61|5|0|0.4166666666666667|2|3|2|18|0|0.828923462511887|0.4863746827713269|2.277883177471205|-2.0730179300413334|1|0|False|1|1
27844|1-ethyl-2-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pyrrolidine;hydrochloride|CCN1CCC(=C2c3ccccc3CCc3ccccc32)C1C|23|303.449|4.7012000000000045|3.24|1|0|0.3636363636363636|1|4|2|23|2|0.7377832043273232|0.2944505583806363|2.8732017417117923|0.1033545560210478|1|0|True|1|1
27846|2-(1H-indol-3-yl)ethyl-dipropylazanium;chloride|CCC[NH+](CCC)CCc1c[nH]c2ccccc12|18|245.39|2.4153|20.23|0|2|0.5|7|2|2|18|0|0.7470562375831885|0.2829585605048296|3.4736183845717967|-0.0903929827033349|1|0|False|1|1
27847|dibutyl-[2-(1H-indol-3-yl)ethyl]azanium;chloride|CCCC[NH+](CCCC)CCc1c[nH]c2ccccc12|20|273.444|3.195500000000001|20.23|0|2|0.5555555555555556|9|2|2|20|0|0.6996908652556914|0.2524767432348167|3.333581047380828|-0.0527627654198014|1|0|False|1|1
27848|N-butyl-N-[2-(1H-indol-3-yl)ethyl]butan-1-amine|CCCCN(CCCC)CCc1c[nH]c2ccccc12|20|272.436|4.612600000000004|19.03|1|1|0.5555555555555556|9|2|2|20|0|0.7058487569295416|0.2740763082021817|2.020578925364912|-0.6244995495773512|1|0|False|1|1
27853|N-[(1-phenylcyclohexyl)methyl]ethanamine|CCNCC1(c2ccccc2)CCCCC1|16|217.3559999999999|3.498000000000003|12.03|1|1|0.6|4|2|1|16|0|0.813673232896169|0.1863610207995023|2.0667746619277114|0.0137761172712312|1|0|False|1|1
27855|7-chloro-5-phenyl-3H-1,4-benzodiazepine|Clc1ccc2c(c1)C(c1ccccc1)=NCC=N2|18|254.72|3.893300000000004|24.72|2|0|0.0666666666666666|1|3|2|18|0|0.7376017108846522|0.263503704086311|2.451995396964339|-0.4972373819796723|1|0|False|1|1
27856|dimethyl-[3-(8-nitro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)propyl]azanium;chloride|C[NH+](C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21|25|342.3750000000001|1.8819000000000008|77.12|4|1|0.2777777777777778|5|3|2|25|0|0.6647923784677164|0.7661837075838219|3.0453081592535653|-1.0451375485532477|1|0|False|1|1
27857|5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one|CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21|25|341.3670000000001|3.299000000000002|75.92|5|0|0.2777777777777778|5|3|2|25|0|0.6159516188233586|0.6755975851504878|2.237258488923896|-1.417447281622248|1|0|False|1|1
27860|2-(1-benzoyl-2-methylindol-3-yl)acetic acid|Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1|22|293.322|3.2653200000000018|59.3|3|1|0.1111111111111111|3|3|3|22|0|0.8059700281343645|0.6312916944574342|1.9168908509832825|-0.5065167717060909|1|0|False|1|1
27869|N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide|CC(=O)N(C)C(C)C(O)c1ccccc1|15|207.273|1.5868|40.540000000000006|2|1|0.4166666666666667|3|1|1|15|4|0.8172431740339275|0.270679952700316|2.76610947149268|0.0740858680104466|1|0|False|1|1
27872|disodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate|O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12|29|833.879|4.420300000000001|93.4|5|0|0.0|2|4|2|29|0|0.2206310211171268|0.4590366319851519|3.773417404481304|0.1335830920814897|0|1|False|1|1
27873|2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid|O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12|29|835.8950000000001|6.387000000000002|87.74|4|2|0.0|2|4|2|29|0|0.1809049815841296|0.5357175629373153|3.105542039340115|0.2962951724494276|0|1|False|1|1
27881|aluminum;2-[3-(trifluoromethyl)anilino]benzoate|O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1|20|280.225|2.812500000000001|52.16|3|1|0.0714285714285714|3|2|2|20|0|0.940175687015344|0.5489450221296955|2.260870200985844|-1.4203024583610502|1|0|False|1|1
27891|2-[4-(butylamino)benzoyl]oxyethyl-diethylazanium;chloride|CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1|21|293.4309999999999|1.9800999999999995|42.77|3|2|0.5882352941176471|10|1|1|21|0|0.5119413681744521|0.3137788368071978|3.0287434900540724|-0.6137137459371953|1|0|False|1|1
27894|2-(2-ethylsulfonyl-2,2-diphenylacetyl)oxyethyl-dimethylazanium;chloride|CCS(=O)(=O)C(C(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1|26|376.4980000000001|1.0526000000000018|64.88|4|1|0.35|8|2|2|26|0|0.6998057911586383|0.7473744844363367|3.3628256433098134|-0.2386217601549846|1|0|False|1|1
27900|(2R,3R)-2,3-dihydroxybutanedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine|CN1CCC(N(Cc2cccs2)c2ccccc2)CC1|20|286.44400000000013|3.848900000000003|6.48|3|0|0.4117647058823529|4|3|2|20|0|0.8421277392298203|0.2634580846870529|2.144515273879051|-1.7602288111515958|1|0|False|1|1
27901|1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine|CN1CCC(N(Cc2cccs2)c2ccccc2)CC1|20|286.44400000000013|3.848900000000003|6.48|3|0|0.4117647058823529|4|3|2|20|0|0.8421277392298203|0.2634580846870529|2.144515273879051|-1.7602288111515958|1|0|False|1|1
27916|4-(5-methoxy-1H-indol-3-yl)butylazanium;chloride|COc1ccc2[nH]cc(CCCC[NH3+])c2c1|16|219.308|1.7411|52.66|1|2|0.3846153846153846|5|2|2|16|0|0.7393964794849663|0.3785915738008247|2.689384261301509|-0.0470854158705937|1|0|False|1|1
27917|4-(5-methoxy-1H-indol-3-yl)butan-1-amine|COc1ccc2[nH]cc(CCCCN)c2c1|16|218.29999999999995|2.4579000000000004|51.04|2|2|0.3846153846153846|5|2|2|16|0|0.7573116070290825|0.4547180788214134|1.937679579027261|0.1607623593630625|1|0|False|1|1
27918|2-diphenylphosphorylacetohydrazide|NNC(=O)CP(=O)(c1ccccc1)c1ccccc1|19|274.26000000000005|0.9903999999999988|72.19|3|2|0.0714285714285714|4|2|2|19|0|0.3778216775935065|0.5959693450985274|2.465407917883491|-0.5067947293667106|1|0|False|1|1
27920|1-benzyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(Cc1ccccc1)[NH+](C)CC2|22|298.4060000000001|2.0584|22.9|2|1|0.3684210526315789|4|3|2|22|4|0.9335339060493872|0.3902800834155693|3.688662676908488|0.2671516629032908|1|0|False|1|1
27921|1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(Cc1ccccc1)N(C)CC2|22|297.3980000000001|3.475500000000002|21.700000000000003|3|0|0.3684210526315789|4|3|2|22|2|0.8622248433331673|0.4013801059182741|2.4307011533808414|0.6298883483237909|1|0|False|1|1
27925|2-ethylbutyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;chloride|CCC(CC)C[NH2+]C(C)C(O)c1ccccc1|17|236.379|2.1080999999999994|36.84|1|2|0.6|7|1|1|17|4|0.7472486194657411|0.2522769464732228|3.837356240584965|0.2002377577152117|1|0|False|1|1
27926|2-(2-ethylbutylamino)-1-phenylpropan-1-ol|CCC(CC)CNC(C)C(O)c1ccccc1|17|235.371|3.1343000000000014|32.26|2|2|0.6|7|1|1|17|4|0.7607356801863829|0.2953724019344171|2.860984391157796|0.1396346894487176|1|0|False|1|1
27927|(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium;bromide|CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C|26|353.5300000000001|4.111500000000003|43.09|1|1|0.4347826086956521|8|2|2|26|0|0.7131154199141896|0.4061092768161491|2.683126564219892|0.1435087612122|1|0|False|1|1
27933|3-(2-pyridin-4-ylethyl)-1H-indol-1-ium;chloride|C1=C(CCc2ccncc2)c2ccccc2[NH2+]1|17|223.299|2.2638|29.5|1|1|0.1333333333333333|3|3|2|17|0|0.7946224056159336|0.3027467657050905|3.276503685912954|0.0229622838869235|1|0|False|1|1
27934|3-(2-pyridin-4-ylethyl)-1H-indole|c1ccc2c(CCc3ccncc3)c[nH]c2c1|17|222.29100000000005|3.3481000000000014|28.68|1|1|0.1333333333333333|3|3|3|17|0|0.7229703091887951|0.3335563888665711|1.8294231429265293|-0.2824179615312606|1|0|False|1|1
27936|1-(2-pyridin-4-ylethyl)indole|c1ccc2c(c1)ccn2CCc1ccncc1|17|222.291|3.279000000000001|17.82|2|0|0.1333333333333333|3|3|3|17|0|0.6646476410108241|0.3017615019139776|1.882915450618837|-1.2767525721780468|1|0|False|1|1
27937|N-(1-piperidin-1-ylpropan-2-yl)-N-pyridin-2-ylacetamide|CC(=O)N(c1ccccn1)C(C)CN1CCCCC1|19|261.3689999999999|2.3089000000000004|36.440000000000005|3|0|0.6|4|2|1|19|2|0.8342335434278686|0.3055486048810993|2.8119007323925924|-1.2788347837195473|1|0|False|1|1
27942|4-chloro-3-nitrobenzamide|NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1|13|200.581|1.3471|86.23|3|1|0.0|2|1|1|13|0|0.5774714941546268|0.3397349325992213|1.7882451798730798|-2.118499450371192|1|0|False|1|1
27944|(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole;hydrochloride|c1ccc(C2CN3CCSC3=N2)cc1|14|204.298|2.1461|15.6|3|0|0.3636363636363636|1|3|1|14|2|0.6962524977611555|0.193900094821137|2.9495429972708376|-0.4683931707624357|1|0|False|1|1
27956|1-(3,4,5-trimethoxyphenyl)propan-2-ylhydrazine|COc1cc(CC(C)NN)cc(OC)c1OC|17|240.303|1.1066999999999998|65.74000000000001|5|2|0.5|6|1|1|17|2|0.575684854782015|0.5031950292335451|2.576155940385332|0.1457588388665529|1|0|False|1|1
27957|[1-(3,4,5-trimethoxyphenyl)propan-2-ylamino]azanium;chloride|COc1cc(CC(C)N[NH3+])cc(OC)c1OC|17|241.311|0.3899000000000006|67.36|4|2|0.5|6|1|1|17|2|0.7070195460470359|0.4794494378290228|3.02339874974988|0.1644669735596412|1|0|False|1|1
27959|1,2-dichloro-3-phenylbenzene|Clc1cccc(-c2ccccc2)c1Cl|14|223.102|4.660400000000003|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.4301140472305995|-0.85382627441665|1|0|False|1|1
27960|1,4-dichloro-2-(4-chlorophenyl)benzene|Clc1ccc(-c2cc(Cl)ccc2Cl)cc1|15|257.547|5.313800000000001|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.4733342177050162|-0.8744440589958065|0|0|False|1|1
27964|1-morpholin-4-yl-3-phenylprop-2-en-1-one|O=C(C=Cc1ccccc1)N1CCOCC1|16|217.268|1.5586000000000002|29.540000000000003|2|0|0.3076923076923077|2|2|1|16|0|0.7034885837240249|0.1960564949117506|1.812965823957171|-0.7936525949021624|1|0|False|1|1
27965|1-(5-methoxy-1H-indol-3-yl)-N,N-dimethylmethanamine|COc1ccc2[nH]cc(CN(C)C)c2c1|15|204.273|2.2381|28.26|2|1|0.3333333333333333|3|2|2|15|0|0.8301075017941041|0.3522452434480063|1.965696855067652|-0.6907109771847|1|0|False|1|1
27972|3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride|COc1cccc(C(=O)CCNC(C)C(O)c2ccccc2)c1|23|313.397|2.979700000000001|58.56|4|2|0.3157894736842105|8|2|2|23|4|0.7356834551000843|0.7223286958054613|2.673593817970289|-0.396513817443639|1|0|False|1|1
27976|1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol;bromide|Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc32)cc1O|21|288.32300000000004|0.9122999999999996|97.53000000000002|4|5|0.25|2|3|2|21|2|0.5306251710625719|0.3196701226454883|3.9078116196435744|0.8619438334533285|0|0|True|1|1
27977|6-bromo-1-methylnaphthalen-2-ol|Cc1c(O)ccc2cc(Br)ccc12|13|237.096|3.616320000000001|20.23|1|1|0.0909090909090909|0|2|2|13|0|0.7414131016248793|0.2357261362088477|1.9449282115472872|0.1888602914986769|1|0|False|1|1
27994|2-bromo-1-methyl-4-nitroimidazole|Cn1cc([N+](=O)[O-])nc1Br|10|205.999|1.0908|60.96|4|0|0.25|1|1|1|10|0|0.5098696140173563|0.3031121432508384|3.225148064900366|-1.55121683267768|1|0|False|1|1
27995|N-(7-methoxy-9H-fluoren-2-yl)acetamide|COc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2|19|253.301|3.224800000000001|38.33|2|1|0.1875|2|3|2|19|0|0.7611353624949803|0.373490922631775|1.883710481986057|-0.7910388122566104|1|0|False|1|1
28002|2,3-dihydroxynaphthalene-1-carboxylic acid|O=C(O)c1c(O)c(O)cc2ccccc12|15|204.181|1.9492|77.76|3|3|0.0|1|2|2|15|0|0.6201737121939319|0.418295913489965|1.9628952201172376|0.6652131311622933|1|0|True|1|1
28008|6,6-dimethylbenzo[c]chromene-1,3-diol|CC1(C)Oc2cc(O)cc(O)c2-c2ccccc21|18|242.274|3.3923000000000023|49.69|3|2|0.2|0|3|2|18|0|0.7440624209733133|0.437808477053895|2.431665272145761|1.6624814213795611|1|0|False|1|1
28009|6,6-dimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-ol|CC1(C)Oc2cc(O)ccc2C2=C1CCCC2|17|230.307|3.890800000000003|29.46|2|1|0.4666666666666667|0|3|1|17|0|0.7322774742785281|0.2164992450380042|2.687085812609787|1.394096833733529|1|0|False|1|1
28010|6,6-dimethyl-7,8,9,10-tetrahydrobenzo[c]chromene-1,3-diol|CC1(C)Oc2cc(O)cc(O)c2C2=C1CCCC2|18|246.30599999999995|3.596400000000002|49.69|3|2|0.4666666666666667|0|3|1|18|0|0.7350219411130584|0.3116386462228545|2.856135733684223|1.7212993696580552|1|0|False|1|1
28011|2-chloro-6,6-dimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-ol|CC1(C)Oc2cc(O)c(Cl)cc2C2=C1CCCC2|18|264.75199999999995|4.544200000000003|29.46|2|1|0.4666666666666667|0|3|1|18|0|0.7451793009395457|0.2247900418644345|2.8671988106072988|0.9226564228333164|1|0|False|1|1
28012|2-hexyl-6,6-dimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-ol|CCCCCCc1cc2c(cc1O)OC(C)(C)C1=C2CCCC1|23|314.46900000000016|6.013600000000007|29.46|2|1|0.6190476190476191|5|3|1|23|0|0.6739404851077601|0.3091769364939542|2.770304270015254|1.2743404753101566|0|0|False|1|1
28049|1,2,3-trichloro-4,5-dimethoxybenzene|COc1cc(Cl)c(Cl)c(Cl)c1OC|13|241.501|3.6640000000000015|18.46|2|0|0.25|2|1|1|13|0|0.7357474658215207|0.1850756532204604|2.013171876705659|-0.4232377439780461|1|0|False|1|1
28061|1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol|Cc1ncc([N+](=O)[O-])n1CC(O)CCl|14|219.628|0.6994199999999999|81.19|5|1|0.5714285714285714|4|1|1|14|2|0.4592067823751491|0.4699199209494886|3.3558364632643034|-1.2824093053523429|1|0|False|1|1
28066|2-(4-ethoxybenzenecarbothioyl)oxyethyl-dimethylazanium;chloride|CCOc1ccc(C(=S)OCC[NH+](C)C)cc1|17|254.375|0.9218999999999996|22.9|3|1|0.4615384615384615|6|1|1|17|0|0.7636138562082785|0.3265369687223037|3.2964430139191165|-0.5308569747745118|1|0|False|1|1
28069|4-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride|COc1cc(C(=O)CCCN2CCN(C)CC2)cc(OC)c1OC|24|336.4320000000001|1.9227|51.24000000000001|6|0|0.6111111111111112|8|2|1|24|0|0.6762478561320193|0.402749495648347|2.025116156458445|-0.5379010565711209|1|0|False|1|1
28070|4-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)butan-1-one|COc1cc(C(=O)CCCN2CCN(C)CC2)cc(OC)c1OC|24|336.4320000000001|1.9227|51.24000000000001|6|0|0.6111111111111112|8|2|1|24|0|0.6762478561320193|0.402749495648347|2.025116156458445|-0.5379010565711209|1|0|False|1|1
28071|2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone|COc1ccccc1N1CCN(CC(=O)c2cc(OC)c(OC)c(OC)c2)CC1|29|400.4750000000002|2.725900000000001|60.47000000000001|7|0|0.4090909090909091|8|3|2|29|0|0.6316218753696606|0.5585897013420523|2.018496253603775|-0.931580220378238|1|0|False|1|1
28072|4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-ol;dihydrochloride|COc1ccccc1N1CCN(CCCC(O)c2cc(OC)c(OC)c(OC)c2)CC1|31|430.5450000000002|3.3568000000000024|63.63000000000001|7|1|0.5|10|3|2|31|2|0.6201004900602293|0.5451531653697798|2.621971634661616|-0.4655321619280838|1|0|False|1|1
28073|4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-ol|COc1ccccc1N1CCN(CCCC(O)c2cc(OC)c(OC)c(OC)c2)CC1|31|430.5450000000002|3.3568000000000024|63.63000000000001|7|1|0.5|10|3|2|31|2|0.6201004900602293|0.5451531653697798|2.621971634661616|-0.4655321619280838|1|0|False|1|1
28076|2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone;dihydrochloride|CC(C)(C)c1ccc(CN2CCN(CC(=O)c3cc(CO)c(CO)c(CO)c3)CC2)cc1|32|440.5840000000002|2.461500000000001|84.24000000000001|6|3|0.5|8|3|2|32|0|0.547159923714709|0.7145527285795716|2.4823589766223844|-0.7008597560027252|1|0|False|1|1
28077|2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-1-[3,4,5-tris(hydroxymethyl)phenyl]ethanone|CC(C)(C)c1ccc(CN2CCN(CC(=O)c3cc(CO)c(CO)c(CO)c3)CC2)cc1|32|440.5840000000002|2.461500000000001|84.24000000000001|6|3|0.5|8|3|2|32|0|0.547159923714709|0.7145527285795716|2.4823589766223844|-0.7008597560027252|1|0|False|1|1
28078|2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride|COc1cc(C(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1OC|27|371.4370000000002|2.1122999999999994|64.13000000000001|7|0|0.4|7|3|2|27|0|0.6908687757302626|0.5662533290564362|2.066576111688171|-1.3823266716058853|1|0|False|1|1
28079|2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1OC|27|371.4370000000002|2.1122999999999994|64.13000000000001|7|0|0.4|7|3|2|27|0|0.6908687757302626|0.5662533290564362|2.066576111688171|-1.3823266716058853|1|0|False|1|1
28080|benzyl-(2-chloroethyl)-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]azanium;chloride|Cc1ccc(C(C)C)c(OCC[NH+](CCCl)Cc2ccccc2)c1|24|346.922|3.8211200000000014|13.670000000000002|1|1|0.4285714285714285|9|2|2|24|2|0.6813375670316887|0.27536563253775|3.5878768251356217|-0.45617277810895|1|0|False|1|1
28081|N-benzyl-N-(2-chloroethyl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine|Cc1ccc(C(C)C)c(OCCN(CCCl)Cc2ccccc2)c1|24|345.914|5.238220000000005|12.47|2|0|0.4285714285714285|9|2|2|24|0|0.576220024549373|0.2711539690381252|2.0716101795556288|-1.0950384495818246|0|0|False|1|1
28082|(4-bromophenyl)methyl-(2-chloroethyl)-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]azanium;chloride|Cc1ccc(C(C)C)c(OCC[NH+](CCCl)Cc2ccc(Br)cc2)c1|25|425.818|4.583620000000004|13.670000000000002|1|1|0.4285714285714285|9|2|2|25|2|0.5804156625161436|0.29246208311133|3.681370790612484|-0.5409371021198721|1|0|False|1|1
28083|N-[(4-bromophenyl)methyl]-N-(2-chloroethyl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine|Cc1ccc(C(C)C)c(OCCN(CCCl)Cc2ccc(Br)cc2)c1|25|424.81|6.000720000000006|12.47|2|0|0.4285714285714285|9|2|2|25|0|0.4576210271503634|0.287024273729316|2.196517170242576|-1.154248146733832|0|0|False|1|1
28084|benzyl-(2-iodoethyl)-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]azanium;iodide|Cc1ccc(C(C)C)c(OCC[NH+](CCI)Cc2ccccc2)c1|24|438.3730000000001|4.017320000000003|13.670000000000002|1|1|0.4285714285714285|9|2|2|24|2|0.4614939380462572|0.2941836283018837|3.65981573916277|-0.4319437035330791|1|0|False|1|1
28085|N-benzyl-N-(2-iodoethyl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine|Cc1ccc(C(C)C)c(OCCN(CCI)Cc2ccccc2)c1|24|437.36500000000007|5.434420000000006|12.47|2|0|0.4285714285714285|9|2|2|24|0|0.3830695815440217|0.2895722008163593|2.2143558809130965|-1.0938155074559957|0|0|False|1|1
28092|2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium;chloride|Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1O|17|238.351|1.34732|33.900000000000006|2|2|0.5714285714285714|5|1|1|17|0|0.8116697859030131|0.2909291178049377|3.4214019664559405|0.4147460462414884|1|0|False|1|1
28093|4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenol|Cc1cc(OCCN(C)C)c(C(C)C)cc1O|17|237.343|2.7644200000000017|32.7|3|1|0.5714285714285714|5|1|1|17|0|0.8544169217438438|0.3559729135957548|2.1807988895328645|-0.1127266638388647|1|0|False|1|1
28099|2-chloro-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline|Nc1cccc(CC2=NCCN2)c1Cl|14|209.68|1.4664|50.41|3|2|0.3|2|2|1|14|0|0.7251710244590087|0.3288922449960157|2.8342628933844463|-0.38647770817905|1|0|False|1|1
28101|2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-chloroethyl)-ethylazanium;chloride|CC[NH+](CCCl)CCOc1cc(C)c(OC(C)=O)cc1C(C)C|23|342.88700000000006|2.56612|39.97|3|1|0.6111111111111112|9|1|1|23|2|0.4257521057567006|0.3611940563180567|3.969380809153738|0.0061334173124565|1|0|False|1|1
28104|N-(2-chloroethyl)-2,4-dinitroaniline|O=[N+]([O-])c1ccc(NCCCl)c([N+](=O)[O-])c1|16|245.622|2.1537|98.31|5|1|0.25|5|1|1|16|0|0.4867907572692246|0.4979987250902941|2.225467616672125|-1.705326208411181|1|0|False|1|1
28105|2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium;iodide|C[N+]1(c2ccccc2)Cc2ccccc2C1|16|210.3|3.337500000000002|0.0|0|0|0.2|1|3|2|16|0|0.6332319793395569|0.2392324725551304|2.783984809227219|0.2268130779801937|1|0|False|1|1
28106|2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium|C[N+]1(c2ccccc2)Cc2ccccc2C1|16|210.3|3.337500000000002|0.0|0|0|0.2|1|3|2|16|0|0.6332319793395569|0.2392324725551304|2.783984809227219|0.2268130779801937|1|0|False|1|1
28108|5-ethyl-5-phenyl-1,3-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione|C=CCN1C(=O)N(CC=C)C(=O)C(CC)(c2ccccc2)C1=O|23|312.369|2.497200000000001|57.690000000000005|3|0|0.2777777777777778|6|2|1|23|0|0.5988310833365734|0.3745662174656218|2.759739772973834|-0.3657099122246391|1|0|False|1|1
28109|trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium;dibromide|C[N+](C)(C)Cc1ccc(C[N+](C)(C)C)cc1|16|222.376|2.099|0.0|0|0|0.5714285714285714|4|1|1|16|0|0.6844805381805654|0.2071283110641398|2.6041146540808047|0.2096408233471937|1|0|False|1|1
28110|trimethyl-[[4-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium|C[N+](C)(C)Cc1ccc(C[N+](C)(C)C)cc1|16|222.376|2.099|0.0|0|0|0.5714285714285714|4|1|1|16|0|0.6844805381805654|0.2071283110641398|2.6041146540808047|0.2096408233471937|1|0|False|1|1
28119|3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide|C=CCNC(=O)C=Cc1ccc(OC)c(OC)c1|18|247.29399999999995|2.0192|47.56|3|1|0.2142857142857142|6|1|1|18|0|0.6176950386676389|0.3955995877557884|2.030182195222684|-0.2792460038506832|1|0|False|1|1
28121|7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydrothiochromen-4-ol|COc1ccc2c(c1)SCC(c1ccccc1)C2(O)c1ccc(OCCN2CCCC2)cc1|33|461.6270000000004|5.295200000000006|41.93|5|1|0.3571428571428571|7|5|3|33|4|0.5174854058690473|0.8671982323809319|3.307522338610278|-0.2435115221485606|0|1|False|1|1
28126|7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N(C)Cc1ccccc1O)CC2|35|477.5570000000003|4.5731000000000055|77.46000000000001|7|1|0.3214285714285714|7|4|3|35|2|0.534013486031897|0.8064541628362799|3.146240367617634|0.5412736524049628|1|1|True|1|1
28129|[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(=O)c1ccc(O)c(O)c1|15|210.253|0.2522999999999995|74.14|3|3|0.3636363636363636|4|1|1|15|0|0.4924530815169058|0.3514085772516433|3.287446580342378|0.41981480281378|1|0|True|1|1
28130|1-(3,4-dihydroxyphenyl)-2-pyrrolidin-1-ylethanone|O=C(CN1CCCC1)c1ccc(O)c(O)c1|16|221.25600000000003|1.3763|60.77000000000001|4|2|0.4166666666666667|3|2|1|16|0|0.597609703793552|0.4340364916530459|1.9004869368867947|-0.5485762722166312|1|0|True|1|1
28140|2-hydroxy-3,5-dinitro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide|O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O|26|365.21400000000006|1.4736999999999998|204.25|10|2|0.0|6|2|2|26|0|0.4309127051972632|0.3307464500800147|2.7121154235295943|-1.680281580669|0|0|False|1|1
28143|(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)methanol|Cc1c(CO)[n+](=O)c2ccccc2n1[O-]|15|206.201|0.70242|71.19|4|1|0.2|1|2|2|15|0|0.6980089134149514|0.5162651281107425|3.435112856139752|-0.2892081446745865|1|0|False|1|1
28156|5-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-ol|CN1CCN(C2(O)Cc3ccccc3Sc3ccccc32)CC1|23|326.46500000000015|2.7864000000000004|26.71|4|1|0.3684210526315789|1|4|2|23|2|0.8716890374716305|0.4885494976205151|3.1337512250642607|-0.1425501174618652|1|0|True|1|1
28157|(5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)azanium;chloride|[NH3+]C1c2ccccc2Sc2ccccc2C1O|17|244.339|2.1678|47.870000000000005|2|2|0.1428571428571428|0|3|2|17|4|0.7458391002490892|0.350600900428347|3.558018774403731|-0.060312511054594|1|0|True|1|1
28158|6-amino-5,6-dihydrobenzo[b][1]benzothiepin-5-ol|NC1c2ccccc2Sc2ccccc2C1O|17|243.331|2.884600000000002|46.25|3|2|0.1428571428571428|0|3|2|17|4|0.7475831671155672|0.4289363780601937|3.138454881154124|0.0665879996327882|1|0|True|1|1
28161|N-(benzamidocarbamoyl)benzamide|O=C(NNC(=O)c1ccccc1)NC(=O)c1ccccc1|21|283.28700000000003|1.471|87.30000000000001|3|3|0.0|2|2|2|21|0|0.7293102267500506|0.4811246266192518|1.6515251588937083|-1.2897396731789048|1|0|False|1|1
28164|6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one|CN1CCN(C2C(=O)c3ccccc3Sc3ccccc32)CC1|23|324.4490000000001|3.322600000000002|23.55|4|0|0.3157894736842105|1|4|2|23|2|0.8027498132684097|0.398971335346313|2.8247505362008845|-0.5635619422683389|1|0|True|1|1
28168|1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene|O=[N+]([O-])c1ccccc1CCc1ccccc1[N+](=O)[O-]|20|272.26|3.2882000000000016|86.28|4|0|0.1428571428571428|5|2|2|20|0|0.616898260333091|0.6031220935314823|1.9612103008859407|-0.6598469109026199|1|0|False|1|1
28170|7-methyl-5-(2-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|CCC(C)(C)c1[nH+]c(C)cc2cc3c(cc12)OCO3|19|258.34099999999995|3.378620000000001|32.6|2|0|0.4375|2|3|2|19|0|0.8268773005181251|0.30260375054796|3.510733413771252|0.102126373868042|1|0|False|1|1
28171|7-methyl-5-(2-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinoline|CCC(C)(C)c1nc(C)cc2cc3c(cc12)OCO3|19|257.333|3.959520000000003|31.35|3|0|0.4375|2|3|2|19|0|0.8156658479790116|0.3677863652589975|2.6687357359773465|-0.1096696360967473|1|0|False|1|1
28172|5-(2-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|CCCCC(C)(C)c1[nH+]ccc2cc3c(cc12)OCO3|20|272.368|3.850400000000002|32.6|2|0|0.4705882352941176|4|3|2|20|0|0.8465022682026818|0.3505072834533672|3.4589789532861754|0.3079375635352399|1|0|False|1|1
28173|5-(2-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinoline|CCCCC(C)(C)c1nccc2cc3c(cc12)OCO3|20|271.36|4.431300000000005|31.35|3|0|0.4705882352941176|4|3|2|20|0|0.823897405098681|0.4255456184729815|2.589289884460264|0.10155139502124|1|0|False|1|1
28174|7-methyl-5-[(1-methylcyclohexyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|Cc1cc2cc3c(cc2c(CC2(C)CCCCC2)[nH+]1)OCO3|22|298.406|4.203920000000003|32.6|2|0|0.5263157894736842|2|4|2|22|0|0.831910753634857|0.3168875348774617|3.5227171071867565|0.4288740140343954|1|0|False|1|1
28175|7-methyl-5-[(1-methylcyclohexyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline|Cc1cc2cc3c(cc2c(CC2(C)CCCCC2)n1)OCO3|22|297.398|4.784820000000004|31.35|3|0|0.5263157894736842|2|4|2|22|0|0.7986987063309514|0.3844824385529892|2.7828067706482944|0.31639880015235|1|0|False|1|1
28176|2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylamino)ethanol|OC(Nc1ncn[nH]1)C(Cl)(Cl)Cl|12|231.47000000000003|0.9051999999999998|73.83|4|3|0.5|2|1|1|12|2|0.5223157408463461|0.3713415417737448|3.890962420788735|-1.3687267853266745|1|0|False|1|1
28181|4-(azepan-1-yliminomethyl)-N,N-diethylaniline|CCN(CC)c1ccc(C=NN2CCCCCC2)cc1|20|273.4239999999999|3.742700000000003|18.84|3|0|0.5882352941176471|5|2|1|20|0|0.7610215395852743|0.2756490266888663|2.280595370988255|-1.4516568170654005|1|0|False|1|1
28182|N-(azepan-1-yl)-1-thiophen-2-ylmethanimine|C(=NN1CCCCCC1)c1cccs1|14|208.33000000000004|2.958000000000001|15.6|3|0|0.5454545454545454|2|2|1|14|0|0.6822268527191623|0.2109146418386556|2.454389376900929|-2.095249891920729|1|0|False|1|1
28183|disodium;2-amino-5-(4-amino-3-carboxylatophenyl)benzoate|Nc1ccc(-c2ccc(N)c(C(=O)[O-])c2)cc1C(=O)[O-]|20|270.244|-0.7550000000000003|132.3|6|2|0.0|3|2|2|20|0|0.7045991938840163|0.550857072606002|3.0041927184683592|-0.2060459628319849|1|0|False|1|1
28184|7-methyl-5-[(1-methylcyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|Cc1cc2cc3c(cc2c(CC2(C)CCCC2)[nH+]1)OCO3|21|284.379|3.8138200000000015|32.6|2|0|0.5|2|4|2|21|0|0.8396329594194217|0.311844999424096|3.5849702282505804|0.4658646566550333|1|0|False|1|1
28185|7-methyl-5-[(1-methylcyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline|Cc1cc2cc3c(cc2c(CC2(C)CCCC2)n1)OCO3|21|283.371|4.394720000000004|31.35|3|0|0.5|2|4|2|21|0|0.8185309611019199|0.3786359765040286|2.808670858767604|0.3480334802071761|1|0|False|1|1
28186|2-(benzenecarbonothioyloxy)ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=S)c1ccccc1|14|210.32200000000003|0.5232000000000006|13.670000000000002|2|1|0.3636363636363636|4|1|1|14|0|0.7282639085485776|0.2183525959547354|3.512151591609298|-0.1782323803309786|1|0|False|1|1
28194|4-[(4-chloro-3-methylphenyl)diazenyl]-N,N-dimethylaniline|Cc1cc(N=Nc2ccc(N(C)C)cc2)ccc1Cl|19|273.76700000000005|5.129820000000003|27.96|3|0|0.2|3|2|2|19|0|0.7125811331327715|0.39368099013459|2.244419045121034|-1.425448779117153|0|0|True|1|1
28195|4-[(3,4-dichlorophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1|19|294.185|5.474800000000003|27.96|3|0|0.1428571428571428|3|2|2|19|0|0.6892066194991706|0.4020368449175073|2.222455910142804|-1.354396357360785|0|0|True|1|1
28196|4-[(4-ethyl-3-methylphenyl)diazenyl]-N,N-dimethylaniline|CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C|20|267.37600000000003|5.038820000000005|27.96|3|0|0.2941176470588235|4|2|2|20|0|0.7131677075007666|0.4123769341134156|2.325383927259569|-0.93820474454052|0|0|True|1|1
28197|4-[(3-ethyl-4-methylphenyl)diazenyl]-N,N-dimethylaniline|CCc1cc(N=Nc2ccc(N(C)C)cc2)ccc1C|20|267.37600000000003|5.038820000000005|27.96|3|0|0.2941176470588235|4|2|2|20|0|0.7131677075007666|0.4123769341134156|2.3046888723145145|-0.9823478630997654|0|0|True|1|1
28198|4-[(3,4-diethylphenyl)diazenyl]-N,N-dimethylaniline|CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1CC|21|281.4030000000001|5.292800000000005|27.96|3|0|0.3333333333333333|5|2|2|21|0|0.6839710857586775|0.4289670860491779|2.377575302309614|-0.7606418893440189|0|0|True|1|1
28199|4-[(3-ethylphenyl)diazenyl]-N,N-dimethylaniline|CCc1cccc(N=Nc2ccc(N(C)C)cc2)c1|19|253.349|4.730400000000005|27.96|3|0|0.25|4|2|2|19|0|0.7237550409115341|0.4061921363470976|2.1870925332681086|-1.1582271632269423|1|0|True|1|1
28200|5-benzyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione|CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O|19|260.293|1.2374999999999998|75.27000000000001|3|2|0.3571428571428571|3|2|1|19|0|0.8027425758261229|0.3969468572062678|2.4997989435245174|0.0389929570280368|1|0|False|1|1
28203|N-methyl-4-[(2-methylphenyl)diazenyl]aniline|CNc1ccc(N=Nc2ccccc2C)cc1|17|225.29500000000004|4.4521200000000025|36.75|3|1|0.1428571428571428|3|2|2|17|0|0.7694824380627776|0.4766791542592681|2.12208667603208|-1.010299574004347|1|0|True|1|1
28206|2-nitrophenanthrene|O=[N+]([O-])c1ccc2c(ccc3ccccc32)c1|17|223.231|3.901200000000002|43.14|2|0|0.0|1|3|3|17|0|0.3564423543710064|0.3211857921808319|1.6966904436929902|-0.9212924581642528|1|0|False|1|1
28208|2-[4-(3-chloro-4-methoxyphenyl)phenyl]acetic acid|COc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl|19|276.71899999999994|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.61168900157967|-0.4698055664092895|1|0|False|1|1
28212|N-(7-iodoquinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine|CN(C)CCCNc1ccnc2cc(I)ccc12|18|355.223|3.203000000000001|28.16|3|1|0.3571428571428571|5|2|2|18|0|0.6596081519601658|0.5503561704195318|2.244439860381057|-1.591354350664039|1|0|False|1|1
28214|N-(4-propylphthalazin-1-yl)hydroxylamine|CCCc1nnc(NO)c2ccccc12|15|203.245|2.3834|58.040000000000006|4|2|0.2727272727272727|3|2|2|15|0|0.7518130977610138|0.6067500882326808|2.413245104492648|-0.6171739208575133|1|0|False|1|1
28218|4,6-di(hexan-2-yl)benzene-1,3-diol|CCCCC(C)c1cc(C(C)CCCC)c(O)cc1O|20|278.436|5.685200000000006|40.46|2|2|0.6666666666666666|8|1|1|20|4|0.6414016947775224|0.3178527032070187|3.2121734301314824|0.8129364722316099|0|0|False|1|1
28219|3,4-dihydroxy-5-(3,4,5-triacetyloxybenzoyl)oxybenzoic acid|CC(=O)Oc1cc(C(=O)Oc2cc(C(=O)O)cc(O)c2O)cc(OC(C)=O)c1OC(C)=O|32|448.3360000000002|1.7911|182.96|11|3|0.15|6|2|2|32|0|0.3312022467080949|0.3238450773315208|2.6426824663778383|0.7452509356529563|0|0|True|1|1
28220|2-[(4-hydroxy-3,5-diiodophenyl)methyl]hexanoic acid|CCCCC(Cc1cc(I)c(O)c(I)c1)C(=O)O|18|474.0760000000001|4.034900000000002|57.53|2|2|0.4615384615384615|6|1|1|18|2|0.6129873762959944|0.4159138234634113|2.977506958449736|0.4962047304923501|1|0|False|1|1
28228|N-(4-bromo-2,6-dimethylphenyl)-2-(dipropylamino)acetamide|CCCN(CCC)CC(=O)Nc1c(C)cc(Br)cc1C|20|341.293|4.126440000000003|32.34|2|1|0.5625|7|1|1|20|0|0.8088666202726732|0.3273165561950547|2.1396670774427182|-1.66992947224754|1|0|False|1|1
28232|N-(2,6-dimethyl-4-phenoxyphenyl)-2-(dipropylamino)acetamide|CCCN(CCC)CC(=O)Nc1c(C)cc(Oc2ccccc2)cc1C|26|354.494|5.156240000000005|41.57000000000001|3|1|0.4090909090909091|9|2|2|26|0|0.6764128060210388|0.5261274630410316|2.0732433988419547|-1.3235767307427233|0|0|False|1|1
28233|N-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(dipropylamino)acetamide|CCCN(CCC)CC(=O)Nc1c(C)cc(OCc2ccccc2)cc1C|27|368.5210000000001|4.9429400000000046|41.57000000000001|3|1|0.4347826086956521|10|2|2|27|0|0.6454980093503615|0.4757562794555135|2.056085071149761|-1.3313870704241038|1|0|False|1|1
28234|N-(4-bromo-2,6-dimethylphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(C)cc(Br)cc1C|18|313.23900000000003|3.3462400000000017|32.34|2|1|0.5|5|1|1|18|0|0.9040019729996543|0.3152960136869864|2.0603538875303755|-1.692549922071767|1|0|False|1|1
28235|N-(4-bromo-2,6-dimethylphenyl)-2-(dibutylamino)acetamide|CCCCN(CCCC)CC(=O)Nc1c(C)cc(Br)cc1C|22|369.347|4.906640000000005|32.34|2|1|0.6111111111111112|9|1|1|22|0|0.6710519893964572|0.2887885448169245|2.136482587955987|-1.4538021871221274|1|0|False|1|1
28236|2-(3,4,5-trimethoxyphenyl)cyclopropan-1-amine|COc1cc(C2CC2N)cc(OC)c1OC|16|223.272|1.527|53.71000000000001|4|1|0.5|4|2|1|16|4|0.8405991628071033|0.4426204098045415|2.702249103529045|0.7477842432419312|1|0|False|1|1
28238|2-[4-[(2,6-dimethylphenyl)carbamoyl]quinolin-2-yl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOc1cc(C(=O)Nc2c(C)cccc2C)c2ccccc2n1|29|392.52300000000014|3.407440000000002|55.66|3|2|0.3333333333333333|8|3|3|29|0|0.6177176205186754|0.7289606605460867|3.0158364036975858|-1.1390481639444696|1|0|False|1|1
28239|2-[2-(diethylamino)ethoxy]-N-(2,6-dimethylphenyl)quinoline-4-carboxamide|CCN(CC)CCOc1cc(C(=O)Nc2c(C)cccc2C)c2ccccc2n1|29|391.5150000000001|4.824540000000004|54.46|4|1|0.3333333333333333|8|3|3|29|0|0.5978212473007751|0.833671646606525|2.198530024710717|-1.5738534995227458|1|0|False|1|1
28240|2-chloroethyl-[3-[(6-chloro-2-methoxyacridin-9-yl)azaniumyl]propyl]azanium;dichloride|COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCC[NH2+]CCCl)c2c1|25|380.3190000000002|2.4372000000000007|55.34|2|2|0.3157894736842105|8|3|3|25|0|0.3583845505392513|0.5834049189522917|3.871908928484335|-0.5397386241250239|1|0|True|1|1
28241|N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine|COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1|25|378.30300000000017|4.680400000000003|46.18|4|2|0.3157894736842105|8|3|3|25|0|0.3394728421333814|0.8024835007214657|2.326758928484334|-0.7072367657067677|1|0|True|1|1
28244|diethyl-[2-[(1-nitroacridin-9-yl)azaniumyl]ethyl]azanium;dichloride|CC[NH+](CC)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12|25|340.42700000000013|1.4158000000000015|77.08|3|2|0.3157894736842105|7|3|3|25|0|0.3878548160999888|0.7317433964579529|3.8832046489610414|-0.601165017030344|1|0|True|1|1
28245|N',N'-diethyl-N-(1-nitroacridin-9-yl)ethane-1,2-diamine|CCN(CC)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12|25|338.4110000000001|4.049900000000003|71.3|5|1|0.3157894736842105|7|3|3|25|0|0.3996470128888316|0.8893342196950066|2.3017379100661337|-1.188019999643824|1|0|True|1|1
28246|diethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium;dichloride|CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12|26|354.4540000000001|1.8059000000000007|77.08|3|2|0.35|8|3|3|26|0|0.2802677007771889|0.7220859601863473|3.931221797155968|-0.5706648477748693|1|0|True|1|1
28247|N',N'-diethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine|CCN(CC)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12|26|352.4380000000001|4.440000000000004|71.3|5|1|0.35|8|3|3|26|0|0.2807811679997514|0.8719110432818139|2.313169614203785|-1.182187223451369|1|0|True|1|1
28275|diethyl-[2-[(2-methylphenyl)carbamoyloxy]cyclohexyl]azanium;chloride|CC[NH+](CC)C1CCCCC1OC(=O)Nc1ccccc1C|22|305.442|2.779420000000001|42.77|2|2|0.6111111111111112|5|2|1|22|4|0.8782460109555512|0.3390784729102096|3.8558686676918974|-0.6281359163099682|1|0|False|1|1
28285|7-methyl-5-(2-methylbutyl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|CCC(C)Cc1[nH+]c(C)cc2cc3c(cc12)OCO3|19|258.341|3.2796200000000013|32.6|2|0|0.4375|3|3|2|19|2|0.8459889619042534|0.3266556288468144|3.923218681110544|0.3682022491621736|1|0|False|1|1
28286|7-methyl-5-(2-methylbutyl)-[1,3]dioxolo[4,5-g]isoquinoline|CCC(C)Cc1nc(C)cc2cc3c(cc12)OCO3|19|257.333|3.860520000000003|31.35|3|0|0.4375|3|3|2|19|2|0.8362903228808379|0.3971269330149569|2.9937725272643885|0.3072085895282263|1|0|False|1|1
28287|7-methyl-5-(2-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|CCCCC(C)(C)c1[nH+]c(C)cc2cc3c(cc12)OCO3|21|286.39500000000004|4.158820000000003|32.6|2|0|0.5|4|3|2|21|0|0.8451209081286294|0.3561495665100276|3.4304368407711525|0.2699548536976094|1|0|False|1|1
28288|7-methyl-5-(2-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinoline|CCCCC(C)(C)c1nc(C)cc2cc3c(cc12)OCO3|21|285.38700000000006|4.739720000000005|31.35|3|0|0.5|4|3|2|21|0|0.8127364262610802|0.4321484108885281|2.670637362283537|0.0783298923008952|1|0|False|1|1
28289|5-(2,2-dimethylpropyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|Cc1cc2cc3c(cc2c(CC(C)(C)C)[nH+]1)OCO3|19|258.34099999999995|3.2796200000000013|32.6|2|0|0.4375|1|3|2|19|0|0.7860074615799617|0.2816664167264173|3.526821077051368|0.1678545320783579|1|0|False|1|1
28290|5-(2,2-dimethylpropyl)-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline|Cc1cc2cc3c(cc2c(CC(C)(C)C)n1)OCO3|19|257.333|3.860520000000003|31.35|3|0|0.4375|1|3|2|19|0|0.7769964661853932|0.3424319384997663|2.552127608256012|0.0269390861352526|1|0|False|1|1
28292|[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene|CCOP(=O)(Sc1ccccc1)Sc1ccccc1|19|310.38000000000005|5.715600000000004|26.3|4|0|0.1428571428571428|6|2|2|19|0|0.6377851680027075|0.5103408546384927|2.506134817650392|-0.193274636326621|0|0|False|1|1
28293|[2-[(2-chlorophenyl)carbamoyloxy]cyclohexyl]-diethylazanium;chloride|CC[NH+](CC)C1CCCCC1OC(=O)Nc1ccccc1Cl|22|325.86|3.1244000000000005|42.77|2|2|0.5882352941176471|5|2|1|22|4|0.8731532922115437|0.3471142659389473|3.891046831463608|-0.7287212673426954|1|0|False|1|1
28295|9-tert-butyl-9H-fluorene|CC(C)(C)C1c2ccccc2-c2ccccc21|17|222.331|4.845000000000004|0.0|0|0|0.2941176470588235|0|3|2|17|0|0.5977168573826822|0.2329920254070687|2.012149274148248|-0.0771645977707|1|0|False|1|1
28303|2-methyl-5,7-diphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol|CC1N2CC3(c4ccccc4)CN1CC(c1ccccc1)(C2)C3O|24|320.43600000000004|2.2141000000000006|26.71|3|1|0.4285714285714285|2|6|2|24|0|0.919007463647187|0.446025605944554|3.9502284143893407|0.4245629909409835|1|0|False|1|1
28304|2-(furan-2-yl)-5,7-diphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol|OC1C2(c3ccccc3)CN3CC1(c1ccccc1)CN(C2)C3c1ccco1|28|372.4680000000001|3.159900000000002|39.85|4|1|0.3333333333333333|3|7|3|28|0|0.7667174353598385|0.7191627446772348|3.986400673928662|0.0722787402378892|1|0|False|1|1
28307|1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone|COc1ccccc1N1CCN(CC(=O)c2ccc(F)cc2)CC1|24|328.38700000000006|2.839200000000001|32.78|4|0|0.3157894736842105|5|3|2|24|0|0.7903642704897983|0.5402162181585001|1.751300362518446|-1.6684859776859382|1|0|False|1|1
28308|2-chloroanthracene|Clc1ccc2cc3ccccc3cc2c1|15|212.679|4.6464000000000025|0.0|0|0|0.0|0|3|3|15|0|0.476239910717608|0.2534998039984939|1.581951300622098|-0.61645971361544|1|0|False|1|1
28312|4,6-dichloro-2-hexylbenzene-1,3-diol|CCCCCCc1c(O)c(Cl)cc(Cl)c1O|16|263.164|4.527400000000004|40.46|2|2|0.5|5|1|1|16|0|0.7661117557852383|0.3213947369658959|2.228661892164075|0.3256874561538125|1|0|False|1|1
28315|N-methyl-3-phenothiazin-10-ylpropan-1-amine|CNCCCN1c2ccccc2Sc2ccccc21|19|270.401|3.898800000000003|15.27|3|1|0.25|4|3|2|19|0|0.848305432899963|0.4319870506687772|2.048122569898144|-0.8037196043058368|1|0|True|1|1
28328|7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride|CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C|20|279.344|-0.2244999999999988|65.06|7|0|0.6153846153846154|5|2|2|20|0|0.758533826950547|0.4898504305095046|2.4111004107760543|-1.598082922419505|1|0|False|1|1
28329|7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione|CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C|20|279.344|-0.2244999999999988|65.06|7|0|0.6153846153846154|5|2|2|20|0|0.758533826950547|0.4898504305095046|2.4111004107760543|-1.598082922419505|1|0|False|1|1
28330|1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione;hydrate|O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I|17|354.1|-1.2181000000000002|104.55|6|3|0.5555555555555556|2|2|1|17|6|0.578029884636738|0.3781134158688138|3.627854997926765|0.910464343233765|1|0|False|1|1
28333|2-(4-chlorophenyl)-5-methyl-1,3-dioxan-5-amine|CC1(N)COC(c2ccc(Cl)cc2)OC1|15|227.691|2.1028|44.48|3|1|0.4545454545454545|1|2|1|15|0|0.7993322339253711|0.3016677372212953|2.599761690232489|0.0597931870441066|1|0|False|1|1
28345|1-(4-fluorophenyl)-9-[4-(2-methoxyphenyl)piperazin-1-yl]nonan-1-one|COc1ccccc1N1CCN(CCCCCCCCC(=O)c2ccc(F)cc2)CC1|31|426.57600000000014|5.569900000000006|32.78|4|0|0.5|12|3|2|31|0|0.3280993268715484|0.4376885094817791|2.0056560112947057|-1.122793159723694|0|0|False|1|1
28346|1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butan-1-one;chloride|COc1ccccc1N1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1|26|357.449|2.2023|33.980000000000004|3|1|0.3809523809523809|7|3|2|26|0|0.7717125652607607|0.5749335159802532|3.0486633356175075|-0.9140470511604424|1|0|False|1|1
28347|1-(4-fluorophenyl)-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one|COc1ccccc1N1CCN(CCCCCCC(=O)c2ccc(F)cc2)CC1|29|398.5220000000001|4.789700000000004|32.78|4|0|0.4583333333333333|10|3|2|29|0|0.4255364998918433|0.446466874428939|1.9388918445981496|-1.2002271707391212|1|0|False|1|1
28351|1-hydroxy-8-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]anthracene-9,10-dione|O=C1c2cccc(O)c2C(=O)c2c(OCC3OC(O)C(O)C(O)C3O)cccc21|29|402.355|-0.6537000000000006|153.75|9|5|0.3|3|4|2|29|10|0.3842963946125415|0.2135528672666427|3.726527229744732|1.5078867419153206|1|0|True|1|1
28353|3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoic acid|O=C(O)C(=Cc1cc(I)c(O)c(I)c1)c1ccccc1|20|492.05|4.226600000000002|57.53|2|2|0.0|3|2|2|20|0|0.3836448763265753|0.5401378009956693|2.386361669517312|0.0422780707679849|1|0|False|1|1
28360|3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride|OCCCN1CCN(CCCC2c3ccccc3Sc3ccc(Cl)cc32)CC1|28|417.0180000000002|4.716700000000004|26.71|4|1|0.4782608695652174|7|4|2|28|2|0.7061803030334681|0.6683573555011397|2.9272721540435604|-0.6525281866063608|1|0|False|1|1
28361|3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol|OCCCN1CCN(CCCC2c3ccccc3Sc3ccc(Cl)cc32)CC1|28|417.0180000000002|4.716700000000004|26.71|4|1|0.4782608695652174|7|4|2|28|2|0.7061803030334681|0.6683573555011397|2.9272721540435604|-0.6525281866063608|1|0|False|1|1
28364|2-(3,4-dichlorophenyl)-5-methyl-1,3-dioxan-5-amine|CC1(N)COC(c2ccc(Cl)c(Cl)c2)OC1|16|262.136|2.7562000000000006|44.48|3|1|0.4545454545454545|1|2|1|16|0|0.8458606512584976|0.3152898920225842|2.731598475348333|-0.1216948563080499|1|0|False|1|1
28365|9-(4-phenylphenyl)-9H-fluorene|c1ccc(-c2ccc(C3c4ccccc4-c4ccccc43)cc2)cc1|25|318.41900000000004|6.514200000000005|0.0|0|0|0.04|2|5|4|25|0|0.3476661913372196|0.2799471598043007|1.6726927482082612|-0.2109953570955639|0|0|False|1|1
28367|benzyl-[2-[4-[2-[benzyl(diethyl)azaniumyl]ethyl]piperazin-1-yl]ethyl]-diethylazanium;dibromide|CC[N+](CC)(CCN1CCN(CC[N+](CC)(CC)Cc2ccccc2)CC1)Cc1ccccc1|34|466.7580000000002|4.717600000000005|6.48|2|0|0.6|14|3|2|34|0|0.3718995879640036|0.1883006786097016|2.8432446240844094|-0.2625363919747029|1|0|False|1|1
28368|benzyl-[2-[4-[2-[benzyl(diethyl)azaniumyl]ethyl]piperazin-1-yl]ethyl]-diethylazanium|CC[N+](CC)(CCN1CCN(CC[N+](CC)(CC)Cc2ccccc2)CC1)Cc1ccccc1|34|466.7580000000002|4.717600000000005|6.48|2|0|0.6|14|3|2|34|0|0.3718995879640036|0.1883006786097016|2.8432446240844094|-0.2625363919747029|1|0|False|1|1
28374|N-[2,6-dimethyl-4-(2-phenylethoxy)phenyl]-2-(dipropylamino)acetamide|CCCN(CCC)CC(=O)Nc1c(C)cc(OCCc2ccccc2)cc1C|28|382.5480000000001|4.985440000000005|41.57000000000001|3|1|0.4583333333333333|11|2|2|28|0|0.5954699047239396|0.4664159630667998|2.119839482345233|-1.2258051275002215|1|0|False|1|1
28375|N-(4-bromo-2,6-dimethylphenyl)-2-(butylamino)acetamide|CCCCNCC(=O)Nc1c(C)cc(Br)cc1C|18|313.23900000000003|3.394140000000002|41.13|2|2|0.5|6|1|1|18|0|0.7904832274591402|0.34242893901604|2.01901134435926|-1.3568391276052447|1|0|False|1|1
28382|dimethyl-[2-(9,10,10-trimethylanthracen-9-yl)oxyethyl]azanium;4-hydroxy-4-oxobutanoate|C[NH+](C)CCOC1(C)c2ccccc2C(C)(C)c2ccccc21|23|310.461|2.7505000000000024|13.670000000000002|1|1|0.4285714285714285|4|3|2|23|0|0.9166286975404552|0.2977485768095149|3.491985446050757|0.5183508095229609|1|0|False|1|1
28383|N,N-dimethyl-2-(9,10,10-trimethylanthracen-9-yl)oxyethanamine|CN(C)CCOC1(C)c2ccccc2C(C)(C)c2ccccc21|23|309.45300000000003|4.167600000000004|12.47|2|0|0.4285714285714285|4|3|2|23|0|0.8403375622906921|0.294970613308482|2.6682301575892176|0.1922032188861782|1|0|False|1|1
28385|N,N-dimethyl-2-(1-tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaenyloxy)ethanamine|CN(C)CCOC12CCCC(c3ccccc31)c1ccccc12|23|307.437|4.137600000000004|12.47|2|0|0.4285714285714285|4|5|2|23|0|0.8415951689908495|0.2943288082548187|3.352055769749853|0.3313963002689131|1|0|False|1|1
28386|10-[2-(dimethylamino)ethoxy]-10-methylanthracen-9-one|CN(C)CCOC1(C)c2ccccc2C(=O)c2ccccc21|22|295.382|3.072700000000002|29.54|3|0|0.3157894736842105|4|3|2|22|0|0.8679384814356966|0.4284264856194753|2.428946185970876|0.2132277942784182|1|0|False|1|1
28388|2-[4-chloro-2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]acetic acid|O=C(O)Cc1ccc(Cl)cc1NC(=O)c1cccc(C(F)(F)F)c1|24|357.71500000000003|4.238200000000002|66.4|2|2|0.125|4|2|2|24|0|0.8597906418351697|0.5448612166943684|1.9582041649367632|-1.515436684827021|1|0|False|1|1
28391|3-benzyl-3-phenylazetidin-2-one|O=C1NCC1(Cc1ccccc1)c1ccccc1|18|237.302|2.2969|29.1|1|1|0.1875|3|3|2|18|2|0.815345034843235|0.3063711588946697|2.6125007900897934|0.2390039179921944|1|0|False|1|1
28393|2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1cc(Cl)c(O)c([N+](=O)[O-])c1|19|285.771|4.667600000000005|63.370000000000005|3|1|0.5714285714285714|3|1|1|19|0|0.6482896264973894|0.4092647841985539|2.5140402896783627|-1.138672646076837|1|0|False|1|1
28394|2-bromo-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1cc(Br)c(O)c([N+](=O)[O-])c1|19|330.22200000000004|4.776700000000004|63.370000000000005|3|1|0.5714285714285714|3|1|1|19|0|0.6408221483051292|0.4286030689994119|2.5651845204475947|-0.9638340563652524|1|0|False|1|1
28395|2-bromo-4-tert-butyl-6-nitrophenol|CC(C)(C)c1cc(Br)c(O)c([N+](=O)[O-])c1|15|274.114|3.360400000000002|63.370000000000005|3|1|0.4|1|1|1|15|0|0.6304472068818443|0.3471245077774189|2.2835193536217293|-1.0158617037121866|1|0|False|1|1
28396|2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1ccc(O)c(Cl)c1|16|240.774|4.759400000000005|20.23|1|1|0.5714285714285714|2|1|1|16|0|0.7903976689016134|0.1881724171431214|2.2117556048042424|-0.7323506750969436|1|0|False|1|1
28397|6-(dimethylamino)-4,4-diphenylheptan-3-ol|CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|23|311.46900000000005|4.083800000000004|23.47|2|1|0.4285714285714285|7|2|2|23|4|0.832496141486902|0.4167389537454146|3.163642519893365|-0.0457470362689695|1|0|False|1|1
28399|2-methoxy-4-[(4-methoxyphenyl)diazenyl]aniline|COc1ccc(N=Nc2ccc(N)c(OC)c2)cc1|19|257.293|3.701400000000002|69.2|5|1|0.1428571428571428|4|2|2|19|0|0.6702385183551471|0.7177352098097459|2.163854071729645|-0.5209677224521737|1|0|True|1|1
28401|9,10-dichlorophenanthrene|Clc1c(Cl)c2ccccc2c2ccccc12|16|247.124|5.299800000000002|0.0|0|0|0.0|0|3|3|16|0|0.4726314519566971|0.2625657422086065|1.667218881672424|-0.2323431829531812|0|0|False|1|1
28406|2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]guanidine|NC(N)=NCC(O)c1ccc2c(c1)OCO2|16|223.232|-0.2778999999999998|103.09000000000002|4|3|0.3|3|2|1|16|2|0.4828373743393013|0.3753914306803604|2.891060777036921|0.70281438922175|1|0|False|1|1
28407|[amino(azaniumylidene)methyl]-[2-(1,3-benzodioxol-5-yl)ethyl]azanium;sulfate|NC(=[NH2+])[NH2+]CCc1ccc2c(c1)OCO2|15|209.249|-2.4049999999999976|86.68|2|3|0.3|3|2|1|15|0|0.3827989922341748|0.2587332982741915|3.611903422918407|0.0528834820332666|0|0|False|1|1
28408|2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine|NC(N)=NCCc1ccc2c(c1)OCO2|15|207.23299999999995|0.2312|82.86000000000001|3|2|0.3|3|2|1|15|0|0.5487452627255822|0.3661995624242007|2.1794544068182287|0.6246145124388867|1|0|False|1|1
28412|2-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]guanidine|NC(N)=NCCc1cc2c(cc1Br)OCO2|16|286.1290000000001|0.9937000000000002|82.86000000000001|3|2|0.3|3|2|1|16|0|0.6410032901847091|0.4048405465552528|2.496646936886794|0.4174852840943936|1|0|False|1|1
28413|2-[(4-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile|CCOc1ccc(C=C(C#N)C#N)cc1OC|17|228.251|2.5244600000000004|66.03999999999999|4|0|0.2307692307692307|4|1|1|17|0|0.7424923340730094|0.3933588454272652|2.248150706226808|-0.8542446187606352|1|0|True|1|1
28416|4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one;chloride|O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1|30|444.87600000000015|4.027300000000004|41.74|2|2|0.4090909090909091|6|3|2|30|0|0.5216111707562526|0.5388878636275497|3.4140812616538536|-0.61828632440201|1|0|False|1|1
28418|2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile|N#CCN1CC(=N)N(c2ccc(Cl)cc2)C1=O|17|248.673|2.08285|71.19|3|1|0.1818181818181818|2|2|1|17|0|0.8142527415037148|0.3627834829353394|2.845553324884745|-1.419572039848271|1|0|False|1|1
28419|5-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole|Cc1ccc2oc(C=Cc3nc4cc(C)ccc4o3)nc2c1|22|290.322|4.756240000000003|52.06|4|0|0.1111111111111111|2|4|4|22|0|0.5339856537117483|0.4908630110688649|2.483840184109834|-0.6526136865429499|1|0|False|1|1
28422|2-[[3-(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile|N#CC(C#N)=Cc1cccc(C=C(C#N)C#N)c1|18|230.23|2.547720000000001|95.16|4|0|0.0|2|1|1|18|0|0.7290277802641165|0.343401579096834|2.9809311182996066|-0.6152675299072167|1|0|True|1|1
28424|11-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzazepin-5-one|CN(C)CCCN1c2ccccc2CC(=O)c2ccccc21|22|294.398|3.5152000000000028|23.55|3|0|0.3157894736842105|4|3|2|22|0|0.8618111390768592|0.4073958579128264|2.1060640165274176|-0.5845770396192635|1|0|False|1|1
28425|N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine|CNCC12CCC(c3ccccc31)c1ccccc12|19|249.357|3.4312000000000022|12.03|1|1|0.3333333333333333|2|5|2|19|0|0.8595106903666029|0.2390032062341374|3.284368757751743|0.7959767966343685|1|0|False|1|1
28432|N-benzyl-N-[(4,6-dimethylpyridazin-3-yl)amino]formamide|Cc1cc(C)c(NN(C=O)Cc2ccccc2)nn1|19|256.309|2.07894|58.120000000000005|4|1|0.2142857142857142|5|2|2|19|0|0.6570052812763685|0.6812489540710178|2.756446379421954|-1.0150785585101476|1|0|False|1|1
28433|N-(benzylideneamino)-4,6-dimethylpyridazin-3-amine|Cc1cc(C)c(NN=Cc2ccccc2)nn1|17|226.28300000000004|2.53944|50.17|4|1|0.1538461538461538|3|2|2|17|0|0.6459879269722629|0.5943657190729058|2.2536477435360034|-1.6684221664982648|1|0|False|1|1
28434|2-[(6-hydrazinylpyridazin-3-yl)-(2-hydroxyethyl)amino]ethanol|NNc1ccc(N(CCO)CCO)nn1|15|213.241|-1.4468|107.53|7|4|0.5|6|1|1|15|0|0.3381326929349066|0.2628000403383458|2.744335316606115|-1.4948316859307065|1|0|False|1|1
28435|N-[4-[bis(2-chloroethyl)sulfamoyl]phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1|20|339.244|2.1133|66.48|3|1|0.4166666666666667|7|1|1|20|0|0.7740177803963074|0.4658900560213808|2.2028927184683607|-1.590482921285385|1|0|False|1|1
28441|(3-methyl-4-nitrophenyl)-(2-methylphenyl)diazene|Cc1ccccc1N=Nc1ccc([N+](=O)[O-])c(C)c1|19|255.277|4.627040000000004|67.86|4|0|0.1428571428571428|3|2|2|19|0|0.4556003024728778|0.549560902375499|2.2823862439599303|-1.5302446196192527|1|0|True|1|1
28442|3-(5-methoxy-1H-indol-3-yl)propylazanium;chloride|COc1ccc2[nH]cc(CCC[NH3+])c2c1|15|205.28099999999995|1.3509999999999995|52.66|1|2|0.3333333333333333|4|2|2|15|0|0.7774594501786076|0.3615361677194718|2.7142830293584783|-0.1160779670146333|1|0|False|1|1
28443|3-(5-methoxy-1H-indol-3-yl)propan-1-amine|COc1ccc2[nH]cc(CCCN)c2c1|15|204.273|2.0678|51.04|2|2|0.3333333333333333|4|2|2|15|0|0.8006010208061435|0.4352058509810439|1.9510701492153668|0.1360399369191999|1|0|False|1|1
28447|2-(diethylamino)-N-(2,4-dimethylphenyl)acetamide|CCN(CC)CC(=O)Nc1ccc(C)cc1C|17|234.343|2.5837400000000006|32.34|2|1|0.5|5|1|1|17|0|0.8489671904749567|0.2882098738835921|1.7281699263221617|-2.1745056034951067|1|0|False|1|1
28448|[2-(2,4-dimethylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1ccc(C)cc1C|17|235.351|1.16664|33.54|1|2|0.5|5|1|1|17|0|0.7889166894215319|0.2404075706655522|3.146931130335539|-1.3421624610118703|1|0|False|1|1
28449|2,4-dichloro-6-(2-methylpropylsulfanyl)-1,3,5-triazine|CC(C)CSc1nc(Cl)nc(Cl)n1|13|238.143|2.9265000000000008|38.67|4|0|0.5714285714285714|3|1|1|13|0|0.7586542994538846|0.3351517721016629|2.633470958800034|-1.1608877254116308|1|0|False|1|1
28451|1,3,5-tris(chloromethyl)benzene|ClCc1cc(CCl)cc(CCl)c1|12|223.53|3.903000000000002|0.0|0|0|0.3333333333333333|3|1|1|12|0|0.681903675981998|0.1992987960343565|2.473010608107325|-0.1825966157140916|1|0|False|1|1
28462|1-(4-bromophenyl)-3-chloroprop-2-en-1-one|O=C(C=CCl)c1ccc(Br)cc1|12|245.503|3.3843000000000014|17.07|1|0|0.0|2|1|1|12|0|0.5765273493852182|0.1523255428159186|2.1613877152539924|-0.3880725085605834|1|0|False|1|1
28463|N-[3-(dimethylamino)propyl]-N-(2,6-dimethylphenyl)-2,2-diphenylacetamide|Cc1cccc(C)c1N(CCCN(C)C)C(=O)C(c1ccccc1)c1ccccc1|30|400.566|5.420240000000006|23.55|2|0|0.2962962962962963|8|3|3|30|0|0.5039644070791909|0.4024826050258352|2.2252117702947523|-0.7678889445386933|0|0|False|1|1
28464|N-[3-(diethylamino)propyl]-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide|CCN(CC)CCCN(C(=O)C=Cc1ccccc1)c1c(C)cccc1C|27|364.5330000000001|5.081740000000005|23.55|2|0|0.375|9|2|2|27|0|0.5792481926747421|0.3166194960494716|2.278798633902799|-0.8949267164181258|0|0|False|1|1
28465|N-[3-(dimethylamino)propyl]-N-(2,6-dimethylphenyl)-2-phenylbutanamide|CCC(C(=O)N(CCCN(C)C)c1c(C)cccc1C)c1ccccc1|26|352.5220000000001|4.781940000000005|23.550000000000004|2|0|0.4347826086956521|8|2|2|26|2|0.6823153587935061|0.3524110756417705|2.6795017911522496|-0.8642061326818614|1|0|False|1|1
28466|N-[3-(dimethylamino)propyl]-N-(2,6-dimethylphenyl)-3-phenylpropanamide|Cc1cccc(C)c1N(CCCN(C)C)C(=O)CCc1ccccc1|25|338.495|4.220940000000004|23.55|2|0|0.4090909090909091|8|2|2|25|0|0.7192988071125721|0.3475961011554359|2.052451895517301|-0.947257637297688|1|0|False|1|1
28467|[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol|O=[n+]1c(CO)c(CO)n([O-])c2ccccc21|16|222.2|-0.1137000000000001|91.42000000000002|5|2|0.2|2|2|2|16|0|0.6931288996010161|0.5751292905860271|3.543231692131549|-0.2012844561438124|1|0|False|1|1
28479|N'-benzyl-N-[2-(benzylamino)ethyl]ethane-1,2-diamine|c1ccc(CNCCNCCNCc2ccccc2)cc1|21|283.419|2.1556|36.09|3|3|0.3333333333333333|10|2|2|21|0|0.5848447347628815|0.380982368394017|1.6164162267056064|-0.4000229864824905|1|0|False|1|1
28480|1-(furan-2-yl)-N-[6-(furan-2-ylmethylideneamino)hexyl]methanimine|C(=NCCCCCCN=Cc1ccco1)c1ccco1|20|272.34800000000007|3.971000000000004|51.0|4|0|0.375|9|2|2|20|0|0.5119915786302764|0.4957097644805225|2.8863081030837456|-0.3802953846817151|1|0|False|1|1
28482|3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one|Cc1onc2c(=O)[nH]nc(-c3ccccc3)c12|17|227.223|1.88652|71.78|4|1|0.0833333333333333|1|3|3|17|0|0.6885804402342318|0.5942654725931109|2.3344668958123|-1.3571923732815765|1|0|False|1|1
28491|trimethyl-[2-(2,4,6-trimethylphenoxy)ethyl]azanium;bromide|Cc1cc(C)c(OCC[N+](C)(C)C)c(C)c1|16|222.352|2.696860000000001|9.23|1|0|0.5714285714285714|4|1|1|16|0|0.7117488332348653|0.1456335872177322|2.282978145678001|0.0542544212407|1|0|False|1|1
28492|trimethyl-[2-(2,4,6-trimethylphenoxy)ethyl]azanium|Cc1cc(C)c(OCC[N+](C)(C)C)c(C)c1|16|222.352|2.696860000000001|9.23|1|0|0.5714285714285714|4|1|1|16|0|0.7117488332348653|0.1456335872177322|2.282978145678001|0.0542544212407|1|0|False|1|1
28501|2-(2,4,5-trichlorophenoxy)propanoate;tris(2-hydroxyethyl)azanium|CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]|15|268.503|2.1640000000000006|49.36|3|0|0.2222222222222222|3|1|1|15|2|0.7894485726330456|0.3146841278296391|3.0454231719717964|-1.0537599044492665|1|0|False|1|1
28506|3-(2-methylpropanoyl)-1H-indole-5-carbonitrile|CC(C)C(=O)c1c[nH]c2ccc(C#N)cc12|16|212.252|2.878280000000001|56.65|2|1|0.2307692307692307|2|2|2|16|0|0.7779530512401761|0.3931469133384977|2.2749680557679124|-0.7472917899257625|1|0|False|1|1
28507|3-benzoyl-1H-indole-5-carbonitrile|N#Cc1ccc2[nH]cc(C(=O)c3ccccc3)c2c1|19|246.269|3.2705800000000007|56.65|2|1|0.0|2|3|3|19|0|0.7053362839214284|0.449103762731803|1.9449174749930496|-0.8557801234752579|1|0|False|1|1
28508|3-(2-phenylacetyl)-1H-indole-5-carbonitrile|N#Cc1ccc2[nH]cc(C(=O)Cc3ccccc3)c2c1|20|260.296|3.464980000000001|56.65|2|1|0.0588235294117647|3|3|3|20|0|0.7329787398833126|0.4929793317209139|2.004937546054567|-0.9062032033066948|1|0|False|1|1
28509|3-(1-hydroxy-2-phenylethyl)-1H-indole-5-carbonitrile|N#Cc1ccc2[nH]cc(C(O)Cc3ccccc3)c2c1|20|262.312|3.3156800000000013|59.81|2|2|0.1176470588235294|3|3|3|20|2|0.760323565204832|0.5055015370773333|2.54054353474581|-0.5273927716329448|1|0|False|1|1
28510|3-benzyl-1H-indole-5-carbonitrile|N#Cc1ccc2[nH]cc(Cc3ccccc3)c2c1|18|232.286|3.6303800000000015|39.58|1|1|0.0625|2|3|3|18|0|0.7196195170134778|0.3384233086534423|1.911731536296703|-0.7304140029976499|1|0|False|1|1
28511|3-[2-(dimethylamino)ethyl]-1H-indole-5-carbonitrile|CN(C)CCc1c[nH]c2ccc(C#N)cc12|16|213.284|2.14368|42.82|2|1|0.3076923076923077|3|2|2|16|0|0.8484572910225159|0.3937179275463776|2.210145398425256|-0.957764819217344|1|0|False|1|1
28515|1,3-bis(4-anilinophenoxy)propan-2-ol|OC(COc1ccc(Nc2ccccc2)cc1)COc1ccc(Nc2ccccc2)cc1|32|426.5160000000001|5.992500000000005|62.75|5|3|0.1111111111111111|10|4|4|32|0|0.2906023240960468|0.5843387701515657|1.8162376319019573|-0.3475992087348458|0|1|False|1|1
28519|2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid|O=C(O)c1ccccc1OS(=O)(=O)c1cccc(-c2cccc(S(=O)(=O)Oc3ccccc3C(=O)O)c2)c1|38|554.5540000000003|4.285400000000003|161.34|8|2|0.0|9|4|4|38|0|0.2856038213694132|0.445262134337152|2.355787595409934|-0.4272630311022|0|1|False|1|1
28521|4-nonan-2-ylphenol|CCCCCCCC(C)c1ccc(O)cc1|16|220.356|4.856200000000006|20.23|1|1|0.6|7|1|1|16|2|0.6507559256422432|0.2163858354247667|2.223146930883076|0.700463630259575|1|0|False|1|1
28528|2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine|NC(N)=NCCc1ccc2c(c1)OCCO2|16|221.26|0.2737|82.86000000000001|3|2|0.3636363636363636|3|2|1|16|0|0.5667631609356973|0.3718158423612839|2.193083926853351|0.2592264845510187|1|0|False|1|1
28529|2-(3-chlorophenoxy)-2-methylpropanoic acid|CC(C)(Oc1cccc(Cl)c1)C(=O)O|14|214.648|2.582|46.53|2|1|0.3|3|1|1|14|0|0.841427869628934|0.2866612818371327|1.8906735170850693|-0.8180407552728711|1|0|False|1|1
28530|2-(4-chlorophenyl)sulfanyl-2-methylpropanoic acid|CC(C)(Sc1ccc(Cl)cc1)C(=O)O|14|230.716|3.295300000000002|37.3|2|1|0.3|3|1|1|14|0|0.8100661564727469|0.2768575252304718|2.087887654299207|-0.5419845370866285|1|0|False|1|1
28531|1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione|Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O|25|331.32700000000006|3.5421000000000022|89.62|5|2|0.0|2|4|3|25|0|0.4330105687092545|0.7552982155303842|2.143731842893869|0.435295976043704|1|0|True|1|1
28538|4-[2-[2-(4-anilinophenoxy)ethoxy]ethoxy]-N-phenylaniline|c1ccc(Nc2ccc(OCCOCCOc3ccc(Nc4ccccc4)cc3)cc2)cc1|33|440.543|6.648200000000005|51.75|5|2|0.1428571428571428|12|4|4|33|0|0.2416564033161785|0.5995526994646773|1.7430400529279808|-0.6047222309996695|0|1|False|1|1
28546|[5-(acetylsulfanylmethyl)-3-hydroxy-2-methylpyridin-4-yl]methylazanium;bromide|CC(=O)SCc1cnc(C)c(O)c1C[NH3+]|15|227.309|0.6172200000000001|77.83|4|2|0.4|3|1|1|15|0|0.7930781818500432|0.4389737550331821|3.56048927265007|0.0305380981035201|1|0|False|1|1
28552|4-butyl-1,2-dimethylpyrazolidine-3,5-dione;2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide|CCN(CC)CCNC(=O)COc1ccc(Cl)cc1|19|284.78700000000003|2.1768|41.57000000000001|3|1|0.5|8|1|1|19|0|0.795478445623375|0.3846587738383549|1.7627400901137786|-1.9384756725876744|1|0|False|1|1
28554|2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide|CCN(CC)CCNC(=O)COc1ccc(Cl)cc1|19|284.78700000000003|2.1768|41.57000000000001|3|1|0.5|8|1|1|19|0|0.795478445623375|0.3846587738383549|1.7627400901137786|-1.9384756725876744|1|0|False|1|1
28559|3,3,4,5,5,8-hexamethyl-1,2,6,7-tetrahydro-s-indacene|Cc1c2c(c(C)c3c1CCC3(C)C)C(C)(C)CC2|18|242.40599999999992|4.751040000000004|0.0|0|0|0.6666666666666666|0|3|1|18|0|0.6155692312318775|0.168499697997527|3.2271750413765297|0.734508794158739|1|0|False|1|1
28560|3,3,4,7,7,8-hexamethyl-1,2,5,6-tetrahydro-s-indacene|Cc1c2c(c(C)c3c1C(C)(C)CC3)C(C)(C)CC2|18|242.4059999999999|4.751040000000004|0.0|0|0|0.6666666666666666|0|3|1|18|0|0.6155692312318773|0.168499697997527|3.2271750413765297|0.6580711364018501|1|0|False|1|1
28563|2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine|NC(N)=NCc1ccc2c(c1)OCCO2|15|207.23299999999995|0.2311999999999996|82.86000000000001|3|2|0.3|2|2|1|15|0|0.5369109347494667|0.3390498670898072|2.2503467145105365|0.0270494846874666|1|0|False|1|1
28564|3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol;chloride|COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3C[N+]1(C)CC2|25|342.41500000000013|2.9151000000000016|58.92|4|2|0.4|2|4|2|25|4|0.8241435202475623|0.6554587952361851|3.7722052811730986|2.013986888102896|1|0|True|1|1
28565|3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol|COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3C[N+]1(C)CC2|25|342.41500000000013|2.9151000000000016|58.92|4|2|0.4|2|4|2|25|4|0.8241435202475623|0.6554587952361851|3.7722052811730986|2.013986888102896|1|0|True|1|1
28566|N'-(4-chlorophenyl)benzohydrazide|O=C(NNc1ccc(Cl)cc1)c1ccccc1|17|246.69700000000003|3.096900000000001|41.13|2|2|0.0|3|2|2|17|0|0.8174775828187568|0.4126796099596563|1.502951668182785|-1.756566134786353|1|0|False|1|1
28572|2,4-bis(butylsulfanyl)-6-chloro-1,3,5-triazine|CCCCSc1nc(Cl)nc(SCCCC)n1|17|291.87300000000005|4.309400000000003|38.67|5|0|0.7272727272727273|8|1|1|17|0|0.526999875880536|0.3894849623973494|2.5169858126097875|-1.015131439004747|1|0|False|1|1
28576|1-phenyl-2,4-dihydro-1H-isoquinolin-3-one|O=C1Cc2ccccc2C(c2ccccc2)N1|17|223.275|2.4483|29.1|1|1|0.1333333333333333|1|3|2|17|2|0.7901279154985623|0.260807285822873|2.4297416527599154|0.0956458919469412|1|0|False|1|1
28578|2-(ethoxymethyl)-1,3-dihydroxyanthracene-9,10-dione|CCOCc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O|22|298.29400000000004|2.4097|83.82999999999998|5|2|0.1764705882352941|3|3|2|22|0|0.7754572051155239|0.7151934427906603|2.391063079759265|0.978958092227009|1|0|True|1|1
28580|2-[4-[bis(2-chloroethyl)amino]phenoxy]acetic acid|O=C(O)COc1ccc(N(CCCl)CCCl)cc1|18|292.1619999999999|2.434|49.77|3|1|0.4166666666666667|8|1|1|18|0|0.7476445541622421|0.4071865733375308|2.1954277336842214|-0.8087987695658276|1|0|True|1|1
28582|3-(diethylamino)-1,1-di(thiophen-3-yl)butan-1-ol|CCN(CC)C(C)CC(O)(c1ccsc1)c1ccsc1|20|309.5|4.165900000000003|23.47|4|1|0.5|7|2|2|20|2|0.8296820513049388|0.5919980249370955|3.557673811365742|-0.97889034628962|1|0|False|1|1
28588|3-piperidin-1-yl-1,1-di(thiophen-3-yl)butan-1-ol|CC(CC(O)(c1ccsc1)c1ccsc1)N1CCCCC1|21|321.5110000000002|4.310000000000003|23.47|4|1|0.5294117647058824|5|3|2|21|2|0.8868062304447086|0.5957668604490046|3.3679471957651472|-1.0114301620444524|1|0|False|1|1
28590|3-morpholin-4-yl-1,1-di(thiophen-3-yl)butan-1-ol|CC(CC(O)(c1ccsc1)c1ccsc1)N1CCOCC1|21|323.4830000000002|3.1563000000000017|32.7|5|1|0.5|5|3|2|21|2|0.9173066191388772|0.6655966547487874|3.44600091581559|-1.2072694933337331|1|0|False|1|1
28591|(7-hydroxy-2-methyl-4-oxochromen-8-yl)methyl-dimethylazanium;chloride|Cc1cc(=O)c2ccc(O)c(C[NH+](C)C)c2o1|17|234.275|0.4515199999999997|54.88|3|2|0.3076923076923077|2|2|2|17|0|0.7930347394051867|0.4755180158959655|3.5450562139475794|0.9096123040321412|1|0|True|1|1
28592|8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one|Cc1cc(=O)c2ccc(O)c(CN(C)C)c2o1|17|233.267|1.86862|53.68|4|1|0.3076923076923077|2|2|2|17|0|0.8599229646116427|0.558121980840171|2.4308501938806906|0.4449608353169059|1|0|True|1|1
28597|9,10-dihydrobenzo[a]pyrene|C1=Cc2cc3ccc4cccc5ccc(c2CC1)c3c45|20|254.332|5.543400000000004|0.0|0|0|0.1|0|5|4|20|0|0.3611449414812135|0.2346278124122865|2.4839250261606693|0.90935490638403|0|0|False|1|1
28599|7,8-dihydrobenzo[a]pyrene|C1=Cc2c(cc3ccc4cccc5ccc2c3c45)CC1|20|254.332|5.543400000000003|0.0|0|0|0.1|0|5|4|20|0|0.3611449414812137|0.2346278124122865|2.480495795391437|0.73842755405388|0|0|False|1|1
28604|4-[(3-bromophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2cccc(Br)c2)cc1|18|304.19100000000003|4.930500000000003|27.96|3|0|0.1428571428571428|3|2|2|18|0|0.7388042066894258|0.4066542146725792|2.241743932779245|-1.261034749581439|1|0|True|1|1
28607|6-methoxy-2-[5-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole;iodide|COc1ccc2c(c1)SC(=CC=CC=Cc1sc3cc(OC)ccc3[n+]1C)N2C|29|423.5830000000002|5.3959000000000055|25.58|5|0|0.1739130434782608|5|4|3|29|0|0.4055327047281005|0.6304755617328301|3.117949814941058|-0.4903606224919964|0|1|False|1|1
28608|6-methoxy-2-[5-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole|COc1ccc2c(c1)SC(=CC=CC=Cc1sc3cc(OC)ccc3[n+]1C)N2C|29|423.5830000000002|5.3959000000000055|25.58|5|0|0.1739130434782608|5|4|3|29|0|0.4055327047281005|0.6304755617328301|3.117949814941058|-0.4903606224919964|0|1|False|1|1
28609|6-ethoxy-2-[5-(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole;iodide|CCOc1ccc2c(c1)SC(=CC=CC=Cc1sc3cc(OCC)ccc3[n+]1C)N2C|31|451.6370000000002|6.176100000000006|25.58|5|0|0.24|7|4|3|31|0|0.3165629859948118|0.6402352809708507|3.146615198848723|-0.6477630044068676|0|1|False|1|1
28610|6-ethoxy-2-[5-(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole|CCOc1ccc2c(c1)SC(=CC=CC=Cc1sc3cc(OCC)ccc3[n+]1C)N2C|31|451.6370000000002|6.176100000000006|25.58|5|0|0.24|7|4|3|31|0|0.3165629859948118|0.6402352809708507|3.146615198848723|-0.6477630044068676|0|1|False|1|1
28611|(3-acetyloxyphenyl)-diethyl-methylazanium;iodide|CC[N+](C)(CC)c1cccc(OC(C)=O)c1|16|222.308|2.588800000000001|26.3|2|0|0.4615384615384615|4|1|1|16|0|0.4444580584462797|0.2217841125887588|2.8125348796417136|0.4088729978722625|1|0|False|1|1
28612|(3-acetyloxyphenyl)-diethyl-methylazanium|CC[N+](C)(CC)c1cccc(OC(C)=O)c1|16|222.308|2.588800000000001|26.3|2|0|0.4615384615384615|4|1|1|16|0|0.4444580584462797|0.2217841125887588|2.8125348796417136|0.4088729978722625|1|0|False|1|1
28615|2-phenyl-2-(1-phenylpropan-2-ylamino)acetonitrile|CC(Cc1ccccc1)NC(C#N)c1ccccc1|19|250.345|3.472080000000002|35.82|2|1|0.2352941176470588|5|2|2|19|4|0.8815886181817028|0.4275578371065054|2.6359152962132804|-0.7214030268999473|1|0|False|1|1
28616|(2,6-dimethylphenyl)-phenyldiazene|Cc1cccc(C)c1N=Nc1ccccc1|16|210.28000000000003|4.718840000000004|24.72|2|0|0.1428571428571428|2|2|2|16|0|0.6406539648047526|0.2704964135589918|2.0676618532747533|-0.7039669592939062|1|0|True|1|1
28625|2-(4-aminobenzoyl)oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)c1ccc(N)cc1|15|209.269|-0.4298999999999986|56.760000000000005|3|2|0.3636363636363636|4|1|1|15|0|0.5224143843246793|0.3688569397133523|3.1150066647701458|-0.07580358848592|1|0|False|1|1
28626|3-(4-aminobenzoyl)oxypropyl-dimethylazanium;chloride|C[NH+](C)CCCOC(=O)c1ccc(N)cc1|16|223.296|-0.0397999999999988|56.760000000000005|3|2|0.4166666666666667|5|1|1|16|0|0.4182367931434052|0.3867869446197278|3.0646897340895904|-0.0437939141961749|1|0|False|1|1
28628|3-(4-aminobenzoyl)oxypropyl-diethylazanium;chloride|CC[NH+](CC)CCCOC(=O)c1ccc(N)cc1|18|251.35|0.7404000000000007|56.760000000000005|3|2|0.5|7|1|1|18|0|0.426810553814766|0.4083112352438435|3.221444349068838|-0.1555502896168222|1|0|False|1|1
28630|3-(4-aminobenzoyl)oxypropyl-dipropylazanium;chloride|CCC[NH+](CCC)CCCOC(=O)c1ccc(N)cc1|20|279.40399999999994|1.5206|56.760000000000005|3|2|0.5625|9|1|1|20|0|0.4092547404089865|0.3678507624223094|3.380688322863964|-0.13167379833559|1|0|False|1|1
28632|3-(4-aminobenzoyl)oxypropyl-bis(2-methylpropyl)azanium;chloride|CC(C)C[NH+](CCCOC(=O)c1ccc(N)cc1)CC(C)C|22|307.4580000000001|2.0126|56.760000000000005|3|2|0.6111111111111112|9|1|1|22|0|0.4167598569865863|0.3823423174973387|3.329501818725218|-0.1083621286611954|1|0|False|1|1
28634|4-(4-aminobenzoyl)oxybutyl-diethylazanium;chloride|CC[NH+](CC)CCCCOC(=O)c1ccc(N)cc1|19|265.37699999999995|1.1305000000000005|56.760000000000005|3|2|0.5333333333333333|8|1|1|19|0|0.4207517213171597|0.4043139537652604|3.173809466020889|-0.1462471336932368|1|0|False|1|1
28637|dimethylazanium;2,3,5-triiodobenzoate|O=C([O-])c1cc(I)cc(I)c1I|12|498.803|1.8639|40.13|2|0|0.0|1|1|1|12|0|0.4381258068244181|0.2451936881726909|3.560933124683271|-0.7795746685654166|1|0|False|1|1
28644|N-[(1,2-diphenylindolizin-3-yl)methyl]-N-ethylethanamine|CCN(CC)Cc1c(-c2ccccc2)c(-c2ccccc2)c2ccccn12|27|354.49700000000007|6.115100000000006|7.65|2|0|0.2|6|4|4|27|0|0.4049288677527687|0.2665197752528741|2.200005416560513|-0.8122093057475148|0|0|False|1|1
28645|2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine|CN1CCN2CCc3ccccc3C2c2cc(Cl)ccc21|21|298.81700000000006|3.737300000000003|6.48|2|0|0.3333333333333333|0|4|2|21|2|0.7309501418044754|0.1706859602629774|2.658424875462499|-0.8908413758672237|1|0|False|1|1
28646|2-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|O=C1CN2CCc3ccccc3C2c2cc([N+](=O)[O-])ccc2N1|23|309.32500000000005|2.4944|75.48|4|1|0.2352941176470588|1|4|2|23|2|0.6484633346339109|0.5964833328653724|2.8435246620750103|-0.9189983448152266|1|0|False|1|1
28647|1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one|NCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|23|331.7780000000001|2.6218000000000004|58.69|3|1|0.1764705882352941|3|3|2|23|0|0.9395458222789802|0.593155090807345|2.3733925540389222|-0.9653207340375434|1|0|False|1|1
28648|7-chloro-5-(2-fluorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1O|21|304.708|2.587000000000001|61.69|3|2|0.0666666666666666|1|3|2|21|2|0.8504208853296065|0.5082575808863623|2.8182577734897283|-0.5585754158923905|1|0|False|1|1
28654|4-methoxy-8,9-dimethyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline|COc1cc2c(c3c1OCO3)C(C)N(C)CC2|17|235.283|1.9728|30.93|4|0|0.5384615384615384|1|3|1|17|2|0.744374464296422|0.2697014075877337|3.1671763835291458|1.3325638420010828|1|0|False|1|1
28655|dimethyl-[2-[(3-methylphenyl)-phenylmethoxy]ethyl]azanium;chloride|Cc1cccc(C(OCC[NH+](C)C)c2ccccc2)c1|20|270.396|2.24552|13.670000000000002|1|1|0.3333333333333333|6|2|2|20|2|0.8497565964247318|0.2930659922820319|3.317354898699461|-0.386601720218545|1|0|False|1|1
28656|N,N-dimethyl-2-[(3-methylphenyl)-phenylmethoxy]ethanamine|Cc1cccc(C(OCCN(C)C)c2ccccc2)c1|20|269.388|3.662620000000003|12.47|2|0|0.3333333333333333|6|2|2|20|2|0.7932087270574181|0.2915871665942596|2.3764625910071526|-0.789645754002245|1|0|False|1|1
28658|2-(2-chlorophenoxy)-2-phenylacetic acid|O=C(O)C(Oc1ccccc1Cl)c1ccccc1|18|262.692|3.544700000000001|46.53|2|1|0.0714285714285714|4|2|2|18|2|0.9166132509873256|0.4522157089918888|2.129221664332088|-0.8157658571949831|1|0|False|1|1
28662|2-(diethylamino)-N-(3-methoxy-4-octoxyphenyl)acetamide|CCCCCCCCOc1ccc(NC(=O)CN(CC)CC)cc1OC|26|364.5300000000002|4.714800000000004|50.8|4|1|0.6666666666666666|14|1|1|26|0|0.4855765063557679|0.3957101290918733|1.962303462066398|-1.1458002431053926|1|0|False|1|1
28663|2,2-dichloro-N-(3,5-dichlorophenyl)acetamide|O=C(Nc1cc(Cl)cc(Cl)c1)C(Cl)Cl|14|272.946|3.7356000000000007|29.1|1|1|0.125|2|1|1|14|0|0.816899214747036|0.2106553594890567|2.1009516875632404|-1.236825543366857|1|0|False|1|1
28664|N-(3-chlorophenyl)-2-iodoacetamide|O=C(CI)Nc1cccc(Cl)c1|12|295.50700000000006|2.7135000000000007|29.1|1|1|0.125|2|1|1|12|0|0.6595252828331065|0.2148138992455248|1.8788590439253203|-1.9563711582351675|1|0|False|1|1
28665|N-(4-bromophenyl)-2-iodoacetamide|O=C(CI)Nc1ccc(Br)cc1|12|339.958|2.8226000000000004|29.1|1|1|0.125|2|1|1|12|0|0.6512161566682446|0.2249867884984872|1.8876744285407057|-1.4493384353955834|1|0|False|1|1
28666|N-(3-bromophenyl)-2-iodoacetamide|O=C(CI)Nc1cccc(Br)c1|12|339.958|2.8226000000000004|29.1|1|1|0.125|2|1|1|12|0|0.6512161566682446|0.2249867884984872|1.99092058238686|-1.6590714700900833|1|0|False|1|1
28668|2-iodo-N-(3-methoxyphenyl)acetamide|COc1cccc(NC(=O)CI)c1|13|291.088|2.0687|38.33|2|1|0.2222222222222222|3|1|1|13|0|0.683651548092986|0.294076076069362|1.8084051346242087|-1.4883245461479844|1|0|False|1|1
28670|2-chloro-N-(3-ethoxyphenyl)acetamide|CCOc1cccc(NC(=O)CCl)c1|14|213.664|2.2626|38.33|2|1|0.3|4|1|1|14|0|0.7796505832446057|0.2860318131903543|1.640158692201016|-2.0584431301104145|1|0|False|1|1
28671|N-(4-ethoxyphenyl)-2-iodoacetamide|CCOc1ccc(NC(=O)CI)cc1|14|305.115|2.458800000000001|38.33|2|1|0.3|4|1|1|14|0|0.685322798362153|0.3163297476389284|1.7667799939761617|-1.4718628493839143|1|0|False|1|1
28672|N-(3-ethoxyphenyl)-2-iodoacetamide|CCOc1cccc(NC(=O)CI)c1|14|305.11499999999995|2.4588|38.33|2|1|0.3|4|1|1|14|0|0.685322798362153|0.3163297476389284|1.862162242496872|-1.7917256418225576|1|0|False|1|1
28677|5,10,10-trimethyl-9,14b-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|CN1C(=O)CN2CC(C)(C)c3ccccc3C2c2ccccc21|23|306.40900000000005|3.345600000000002|23.550000000000004|2|0|0.35|0|4|2|23|2|0.7450519973427497|0.2637864878114287|3.032479056910944|-0.094244328830513|1|0|False|1|1
28680|N-[1,3-bis(4-aminophenyl)propyl]acetamide|CC(=O)NC(CCc1ccc(N)cc1)c1ccc(N)cc1|21|283.375|2.6610000000000005|81.14|3|3|0.2352941176470588|5|2|2|21|2|0.737839924167628|0.5745672900150807|2.41542622199038|-0.3157421322557571|1|0|True|1|1
28681|2-(1,8-dihydroxy-6-methylnaphthalen-2-yl)-6-methylnaphthalene-1,8-diol|Cc1cc(O)c2c(O)c(-c3ccc4cc(C)cc(O)c4c3O)ccc2c1|26|346.38200000000006|5.099240000000005|80.92|4|4|0.0909090909090909|1|4|4|26|0|0.3864739835599496|0.4341664108478979|2.546176845689674|0.6590438624121001|0|0|False|1|1
28684|methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium;chloride|C[NH+](CCCc1ccccc1)CCOC(=O)Nc1ccc([N+](=O)[O-])cc1|26|358.41800000000006|2.2908|85.91|4|2|0.3157894736842105|9|2|2|26|2|0.531909359302224|0.6821830087096067|3.283860211110669|-0.9478324680119616|1|0|False|1|1
28688|2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole|Cc1sc2ccccc2c1CC1=NCCN1|16|230.336|2.753920000000001|24.39|3|1|0.3076923076923077|2|3|2|16|0|0.8425741993097731|0.3992455865392781|2.724829326412161|-0.9024281905686686|1|0|False|1|1
28689|2,2-bis(4-hydroxyphenyl)-4H-1,4-benzoxazin-3-one|O=C1Nc2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc1|25|333.343|3.3725000000000014|78.79|4|3|0.05|2|4|3|25|0|0.6717083693277883|0.6666307180139601|2.474057005407412|0.2981651333474039|1|0|False|1|1
28690|10-[3-(4-cyclopropylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine|FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(C3CC3)CC1)c1ccccc1S2|30|433.5430000000002|5.4782000000000055|9.72|4|0|0.4782608695652174|5|5|2|30|0|0.617604877367167|0.4466363167229027|2.4391636570673505|-1.499496660919904|0|0|False|1|1
28692|5-[3-(dimethylamino)propyl]phenanthridin-6-one|CN(C)CCCn1c(=O)c2ccccc2c2ccccc21|21|280.37100000000004|3.1064000000000016|25.24|3|0|0.2777777777777778|4|3|3|21|0|0.6861262123962079|0.4469756687338631|1.811771312739861|-0.9689757127237428|1|0|False|1|1
28694|N,N-bis(2-chloroethyl)-4-methoxy-3-methylnaphthalen-1-amine|COc1c(C)cc(N(CCCl)CCCl)c2ccccc12|20|312.24|4.440820000000004|12.47|2|0|0.375|6|2|2|20|0|0.7311858309614989|0.3055671292914039|2.432936399787041|-0.2459417923238749|1|0|True|1|1
28696|3-acetamido-2,4-diiodo-6-methyl-5-(methylcarbamoyl)benzoic acid|CNC(=O)c1c(C)c(C(=O)O)c(I)c(NC(C)=O)c1I|20|502.0460000000001|2.22042|95.5|3|3|0.25|3|1|1|20|0|0.5533529771685401|0.4244785290651748|2.7997411347579533|-0.467124142722305|0|0|False|1|1
28697|1,2,3-trichloro-4-nitrobenzene|O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl|12|226.446|3.5550000000000006|43.14|2|0|0.0|1|1|1|12|0|0.4173619816787872|0.207014343307187|2.153243794658458|-1.5162595262819167|1|0|False|1|1
28698|N-(2,6-dichlorophenyl)acetamide|CC(=O)Nc1c(Cl)cccc1Cl|12|204.056|2.9518000000000004|29.1|1|1|0.125|1|1|1|12|0|0.7479286863498646|0.1818465450723042|1.6736843498693776|-1.4375376958345665|1|0|False|1|1
28701|4-amino-N-(3-methylpyridin-2-yl)benzamide;dihydrochloride|Cc1cccnc1NC(=O)c1ccc(N)cc1|17|227.267|2.22452|68.01|3|2|0.0769230769230769|2|2|2|17|0|0.7728424777212161|0.5067680313913798|1.7342713895328643|-1.4909412289917945|1|0|False|1|1
28702|4-amino-N-(3-methylpyridin-2-yl)benzamide|Cc1cccnc1NC(=O)c1ccc(N)cc1|17|227.267|2.22452|68.01|3|2|0.0769230769230769|2|2|2|17|0|0.7728424777212161|0.5067680313913798|1.7342713895328643|-1.4909412289917945|1|0|False|1|1
28703|[4-[(4-chlorophenoxy)carbonylamino]phenyl]-oxo-sulfidoazanium|O=C(Nc1ccc([N+](=O)[S-])cc1)Oc1ccc(Cl)cc1|20|308.746|3.8232000000000017|58.41|4|1|0.0|3|2|2|20|0|0.6914367948202358|0.6772974525999119|2.363391619567261|-1.3226164981922|1|0|False|1|1
28714|3-cyclohexyl-3-phenylazetidin-2-one|O=C1NCC1(c1ccccc1)C1CCCCC1|17|229.32299999999992|2.634500000000001|29.1|1|1|0.5333333333333333|2|3|1|17|2|0.7760301669886172|0.1999543608738265|2.915567191221452|0.4276482482471764|1|0|False|1|1
28715|3-butyl-3-phenylazetidin-2-one|CCCCC1(c2ccccc2)CNC1=O|15|203.285|2.2444|29.1|1|1|0.4615384615384615|4|2|1|15|2|0.7470300582245232|0.2206802593173015|2.923372504571219|0.3763309213812467|1|0|False|1|1
28718|2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid|Cc1c(Cl)cccc1Nc1ncccc1C(=O)O|18|262.696|3.485220000000001|62.22|3|2|0.0769230769230769|3|2|2|18|0|0.8888595646434044|0.5678915280451389|1.8995769644534537|-1.5422628830317555|1|0|False|1|1
28719|(4-chlorophenyl)-dibenzothiophen-3-ylmethanone|O=C(c1ccc(Cl)cc1)c1ccc2c(c1)sc1ccccc12|22|322.8160000000001|5.938900000000002|17.07|2|0|0.0|2|4|4|22|0|0.4173609871434968|0.2733772208191282|1.8553156648790647|-1.1315185133020955|0|0|False|1|1
28720|dibenzothiophen-2-yl-[3-(trifluoromethyl)phenyl]methanone|O=C(c1cccc(C(F)(F)F)c1)c1ccc2sc3ccccc3c2c1|25|356.36800000000005|6.304300000000002|17.07|2|0|0.05|2|4|4|25|0|0.3850055978803431|0.2819073374521876|2.0767028071408884|-1.225691566847524|0|0|False|1|1
28725|2-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]aniline|CN1CCc2ccccc2C1Cc1ccccc1N|19|252.361|3.0405000000000006|29.26|2|1|0.2941176470588235|2|3|2|19|2|0.8323986855815676|0.3485743049693184|2.5798378885697506|0.4091690321062895|1|0|False|1|1
28726|N-(2,6-dichlorophenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(Cl)cccc1Cl|17|275.179|3.2737000000000016|32.34|2|1|0.4166666666666667|5|1|1|17|0|0.8940040247333396|0.3025817299944586|1.9083354781616269|-1.8311326924436355|1|0|False|1|1
28727|[2-(2,6-dichloroanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1c(Cl)cccc1Cl|17|276.187|1.8566|33.54|1|2|0.4166666666666667|5|1|1|17|0|0.8452505157405839|0.2543301748194127|3.3270966821750045|-0.9987895499604|1|0|False|1|1
28728|4-chloro-N-(4,6-dichloro-1,3,5-triazin-2-yl)benzenesulfonamide|O=S(=O)(Nc1nc(Cl)nc(Cl)n1)c1ccc(Cl)cc1|19|339.591|2.6326|84.84|5|1|0.0|3|2|2|19|0|0.9288711213425216|0.7366673126366909|2.125657227548185|-1.5279113845340897|1|0|False|1|1
28735|2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride|COc1cc(C(=O)CN2CCN(Cc3cccc(C)c3)CC2)cc(OC)c1OC|29|398.5030000000002|3.021320000000001|51.24000000000001|6|0|0.4347826086956521|8|3|2|29|0|0.63741032414857|0.6073190687572282|2.024306572553119|-0.988157757472307|1|0|False|1|1
28736|2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(=O)CN2CCN(Cc3cccc(C)c3)CC2)cc(OC)c1OC|29|398.5030000000002|3.021320000000001|51.24000000000001|6|0|0.4347826086956521|8|3|2|29|0|0.63741032414857|0.6073190687572282|2.024306572553119|-0.988157757472307|1|0|False|1|1
28737|2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(=O)CN2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC|28|404.8940000000002|3.370700000000002|51.24000000000001|6|0|0.3809523809523809|7|3|2|28|0|0.6593475875378053|0.6320566216009711|2.021360027622741|-1.1206505417466752|1|0|False|1|1
28738|2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone|COc1ccc(N2CCN(CC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1|29|400.4750000000002|2.725900000000001|60.47000000000001|7|0|0.4090909090909091|8|3|2|29|0|0.6316218753696606|0.5585897013420523|1.9904037582942085|-0.907631303487721|1|0|True|1|1
28739|2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride|COc1cc(C(=O)CN2CCN(c3nccs3)CC2)cc(OC)c1OC|26|377.4660000000002|2.1738|64.13000000000001|8|0|0.4444444444444444|7|3|2|26|0|0.6853697509027841|0.498795908876822|2.2285359343701057|-1.4527105791590342|1|0|False|1|1
28740|2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(=O)CN2CCN(c3nccs3)CC2)cc(OC)c1OC|26|377.4660000000002|2.1738|64.13000000000001|8|0|0.4444444444444444|7|3|2|26|0|0.6853697509027841|0.498795908876822|2.2285359343701057|-1.4527105791590342|1|0|False|1|1
28741|4-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride|COc1cc(C(=O)CCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC|29|398.5030000000002|3.4975000000000023|51.24000000000001|6|0|0.4347826086956521|9|3|2|29|0|0.6028776774454154|0.5414151965734003|2.0027555610022265|-0.7848185015329965|1|0|False|1|1
28742|4-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)butan-1-one|COc1cc(C(=O)CCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC|29|398.5030000000002|3.4975000000000023|51.24000000000001|6|0|0.4347826086956521|9|3|2|29|0|0.6028776774454154|0.5414151965734003|2.0027555610022265|-0.7848185015329965|1|0|False|1|1
28743|4-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride|COc1cc(C(=O)CCCN2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC|30|432.9480000000002|4.150900000000004|51.24000000000001|6|0|0.4347826086956521|9|3|2|30|0|0.5546497237027487|0.5534098707359949|2.0993665214259725|-0.9378904980396634|1|0|False|1|1
28744|4-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one|COc1cc(C(=O)CCCN2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC|30|432.9480000000002|4.150900000000004|51.24000000000001|6|0|0.4347826086956521|9|3|2|30|0|0.5546497237027487|0.5534098707359949|2.0993665214259725|-0.9378904980396634|1|0|False|1|1
28745|4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride|COc1ccccc1N1CCN(CCCC(=O)c2cc(OC)c(OC)c(OC)c2)CC1|31|428.5290000000002|3.5061000000000027|60.47000000000001|7|0|0.4583333333333333|10|3|2|31|0|0.5368809632504926|0.4532589639894516|2.098676081224774|-0.7669137472016743|1|0|False|1|1
28746|4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one|COc1ccccc1N1CCN(CCCC(=O)c2cc(OC)c(OC)c(OC)c2)CC1|31|428.5290000000002|3.5061000000000027|60.47000000000001|7|0|0.4583333333333333|10|3|2|31|0|0.5368809632504926|0.4532589639894516|2.098676081224774|-0.7669137472016743|1|0|False|1|1
28747|4-[4-(2-methylphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride|COc1cc(C(=O)CCCN2CCN(c3ccccc3C)CC2)cc(OC)c1OC|30|412.53000000000026|3.805920000000003|51.24000000000001|6|0|0.4583333333333333|9|3|2|30|0|0.5840878154788083|0.5470168261845432|2.0827022680323086|-0.8268464739536632|1|0|False|1|1
28748|4-[4-(2-methylphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one|COc1cc(C(=O)CCCN2CCN(c3ccccc3C)CC2)cc(OC)c1OC|30|412.53000000000026|3.805920000000003|51.24000000000001|6|0|0.4583333333333333|9|3|2|30|0|0.5840878154788083|0.5470168261845432|2.0827022680323086|-0.8268464739536632|1|0|False|1|1
28749|6-methyl-4-oxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide|CC1=C(C(=O)Nc2ccccc2)S(=O)CCO1|17|251.307|1.6355000000000002|55.400000000000006|3|1|0.25|2|2|1|17|2|0.8689191928779317|0.3478972389433782|3.267506191221454|-0.8948906113733707|1|0|False|1|1
28751|1,4-dichloro-2-(2,4-dichlorophenyl)-5-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(-c3ccc(Cl)c(Cl)c3)cc2Cl)c(Cl)c1|24|436.9800000000001|8.940999999999995|0.0|0|0|0.0|2|3|3|24|0|0.3756974287118394|0.3293932095437989|2.0697244123816265|-0.7091376383293749|0|0|False|1|1
28752|[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone;chloride|COc1cc(C(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc(OC)c1OC|28|385.4840000000002|1.5617200000000009|52.44|4|1|0.4090909090909091|6|3|2|28|0|0.8201182550499077|0.7567186075143312|3.079640845539002|-0.5976123614541748|1|0|False|1|1
28753|[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)cc(OC)c1OC|28|384.4760000000002|2.9788200000000016|51.24000000000001|5|0|0.4090909090909091|6|3|2|28|0|0.7664365990998643|0.6661023609437394|1.916204623533158|-1.1608053429136036|1|0|False|1|1
28754|[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc(OC)c1OC|31|426.5570000000002|3.967900000000003|51.24000000000001|5|0|0.48|6|3|2|31|0|0.6996898816020112|0.6877725195378658|2.038353614156959|-1.0343525519866097|1|0|False|1|1
28755|(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC|26|356.42200000000014|2.674800000000001|51.24000000000001|5|0|0.35|5|3|2|26|0|0.8244244429268813|0.6433984340818512|1.805047576781748|-0.988826241646727|1|0|False|1|1
28756|[4-(4-chlorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC|27|390.86700000000025|3.3282000000000016|51.24000000000001|5|0|0.35|5|3|2|27|0|0.7833995392595204|0.6650150014691323|1.878198431473649|-1.1450673760808483|1|0|False|1|1
28757|[4-(2-methoxyphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone|COc1ccccc1N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1|28|386.4480000000002|2.6834000000000007|60.47000000000001|6|0|0.3809523809523809|6|3|2|28|0|0.7608244537931556|0.6445999732147555|1.9101736595604244|-0.9544311393432106|1|0|False|1|1
28758|[4-(4-methoxyphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone|COc1ccc(N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1|28|386.4480000000002|2.6834000000000007|60.47000000000001|6|0|0.3809523809523809|6|3|2|28|0|0.7608244537931556|0.6445999732147555|1.881014360631504|-0.929626903992318|1|0|True|1|1
28759|[4-(3-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN(c3cccc(C)c3)CC2)cc(OC)c1OC|27|370.4490000000002|2.983220000000001|51.24000000000001|5|0|0.3809523809523809|5|3|2|27|0|0.8099060636695153|0.6531106294571518|1.909213816089034|-1.1382514747215522|1|0|False|1|1
28760|[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc(OC)c1OC|27|370.4490000000002|2.983220000000001|51.24000000000001|5|0|0.3809523809523809|5|3|2|27|0|0.8099060636695153|0.6531106294571518|1.8653451926072504|-1.043243900525182|1|0|True|1|1
28761|(4-pyridin-2-ylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC|26|357.4100000000002|2.0698|64.13000000000001|6|0|0.3684210526315789|5|3|2|26|0|0.8162907232912797|0.6250370294332285|1.9579109863451585|-1.4242717555384583|1|0|False|1|1
28762|[4-(1,3-thiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN(c3nccs3)CC2)cc(OC)c1OC|25|363.4390000000002|2.1312999999999995|64.13000000000001|7|0|0.4117647058823529|5|3|2|25|0|0.8109289758598608|0.5589579389070854|2.1249225254507493|-1.499148822751036|1|0|False|1|1
28763|2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-4-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;bromide|COc1cc(C(=O)CN2CC[NH+](CCOCCO)CC2)cc(OC)c1OC|27|383.46500000000015|-0.895499999999996|81.9|7|2|0.631578947368421|11|2|1|27|0|0.3787678125106589|0.3457036839311313|3.3753283909878187|-0.2899004959436999|1|0|False|1|1
28764|2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(=O)CN2CCN(CCOCCO)CC2)cc(OC)c1OC|27|382.45700000000016|0.521600000000001|80.70000000000002|8|1|0.631578947368421|11|2|1|27|0|0.4383522337579291|0.3082347795370261|2.1969387148744595|-0.6450704710849594|1|0|False|1|1
28767|3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine;hydrochloride|C#CCN(C)CCCOc1ccc(Cl)cc1Cl|17|272.175|3.327300000000002|12.47|2|0|0.3846153846153846|6|1|1|17|0|0.5814960359844334|0.206562820746168|2.2617994787309|-1.6233791692630943|1|0|False|1|1
28768|bis(4-chlorophenyl)-pyridin-3-ylmethanol|OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1|22|330.21400000000006|4.672600000000003|33.120000000000005|2|1|0.0555555555555555|3|3|3|22|0|0.7567756731854866|0.4653551392363098|2.0639783022417024|-0.6612260284980954|1|0|False|1|1
28773|1-chloro-4-(4-propan-2-ylphenyl)benzene|CC(C)c1ccc(-c2ccc(Cl)cc2)cc1|16|230.738|5.130400000000004|0.0|0|0|0.2|2|2|2|16|0|0.6710137105655753|0.2630731780001553|1.3703792445791|-0.7094741227425999|0|0|False|1|1
28777|2-cyclohexylsulfanylisoindole-1,3-dione|O=C1c2ccccc2C(=O)N1SC1CCCCC1|18|261.34599999999995|3.2635000000000023|37.38|3|0|0.4285714285714285|2|3|1|18|0|0.6054542114735273|0.2724674710832956|2.512780514749311|-0.3033878322028056|1|0|False|1|1
28784|dimethyl-[3-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]propyl]azanium;chloride|C[NH+](C)CCCn1c(CCN2CCCC2)nc2cc([N+](=O)[O-])ccc21|25|346.45500000000004|1.1174000000000008|68.64|5|1|0.6111111111111112|8|3|2|25|0|0.5744060854105235|0.7604299262769769|3.099241268679351|-1.719120319645116|1|0|False|1|1
28785|N,N-dimethyl-3-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]propan-1-amine|CN(C)CCCn1c(CCN2CCCC2)nc2cc([N+](=O)[O-])ccc21|25|345.44700000000006|2.5345000000000004|67.44|6|0|0.6111111111111112|8|3|2|25|0|0.5431802186944591|0.608912772124819|2.3025725796219305|-2.091430052714116|1|0|False|1|1
28786|2-(2-benzylbenzimidazol-1-yl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCn1c(Cc2ccccc2)nc2ccccc21|23|308.44900000000007|2.5518|22.26|2|1|0.35|7|3|3|23|0|0.7118530248645023|0.4473304182749876|2.9145478097132145|-1.0509652665274305|1|0|False|1|1
28787|2-(2-benzylbenzimidazol-1-yl)-N,N-diethylethanamine|CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21|23|307.44100000000003|3.968900000000003|21.06|3|0|0.35|7|3|3|23|0|0.6583767430116676|0.4578037615770701|1.936083515798174|-1.5912799654413434|1|0|False|1|1
28788|N,N-diethyl-2-[5-nitro-2-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-yl]ethanamine;chloride|CCN(CC)CCn1c(CC[NH+]2CCCCC2)nc2cc([N+](=O)[O-])ccc21|27|374.50900000000007|1.8976|68.64|5|1|0.65|9|3|2|27|0|0.5376383004852711|0.7034466399843874|3.507955332467392|-1.7142145620524778|1|0|False|1|1
28789|N,N-diethyl-2-[5-nitro-2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanamine|CCN(CC)CCn1c(CCN2CCCCC2)nc2cc([N+](=O)[O-])ccc21|27|373.501|3.314700000000002|67.44|6|0|0.65|9|3|2|27|0|0.4982072805564221|0.5585471019974099|2.3719467410587995|-2.0910662480808484|1|0|False|1|1
28790|dimethyl-[2-[2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]propyl]azanium;chloride|CC(C[NH+](C)C)n1c(CCN2CCCC2)nc2ccccc21|22|301.458|1.380100000000001|25.5|3|1|0.6111111111111112|6|3|2|22|2|0.8720524998715615|0.501922694590522|3.4851912632709503|-1.3802983919817955|1|0|False|1|1
28791|N,N-dimethyl-2-[2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]propan-1-amine|CC(CN(C)C)n1c(CCN2CCCC2)nc2ccccc21|22|300.45|2.797200000000001|24.3|4|0|0.6111111111111112|6|3|2|22|2|0.8196995365920737|0.4932427642540658|2.7460418127215007|-1.7268164851542958|1|0|False|1|1
28794|2-cyclohexyl-1-(3,4-dichlorophenyl)guanidine|NC(=NC1CCCCC1)Nc1ccc(Cl)c(Cl)c1|18|286.206|4.052700000000002|50.41|1|2|0.4615384615384615|2|2|1|18|0|0.6361379013286247|0.2490815866929477|2.249970177123137|-1.0076048380899498|1|0|False|1|1
28795|1-(3,4-dichlorophenyl)-2-ethylguanidine|CCN=C(N)Nc1ccc(Cl)c(Cl)c1|14|232.114|2.7399000000000004|50.41|1|2|0.2222222222222222|2|1|1|14|0|0.6079716136647134|0.2333117832308003|2.1275963751658225|-1.4538344551333144|1|0|False|1|1
28796|1-(3,4-dichlorophenyl)-2,3-dimethylguanidine|CN=C(NC)Nc1ccc(Cl)c(Cl)c1|14|232.114|2.6105|36.42|1|2|0.2222222222222222|1|1|1|14|0|0.5763540276256796|0.1996698015207647|2.3136522456111663|-1.6172997517063714|1|0|False|1|1
28797|1-(3,4-dichlorophenyl)-2,3-dipropylguanidine|CCCN=C(NCCC)Nc1ccc(Cl)c(Cl)c1|18|288.222|4.170900000000002|36.42|1|2|0.4615384615384615|5|1|1|18|0|0.6298776820589085|0.2680704006627075|2.2432274259919147|-1.6102820471654775|1|0|False|1|1
28798|1-(3,4-dichlorophenyl)-2,3-di(propan-2-yl)guanidine|CC(C)N=C(Nc1ccc(Cl)c(Cl)c1)NC(C)C|18|288.22200000000004|4.167700000000003|36.42|1|2|0.4615384615384615|3|1|1|18|0|0.6466993915644987|0.2481328444124542|2.318708695222684|-1.4598016842969672|1|0|False|1|1
28799|2-benzyl-1-(3,4-dichlorophenyl)guanidine|NC(=NCc1ccccc1)Nc1ccc(Cl)c(Cl)c1|19|294.185|3.920200000000001|50.41|1|2|0.0714285714285714|3|2|2|19|0|0.6655738948923331|0.3830956508250125|1.9127463794219537|-1.215966956088821|1|0|False|1|1
28802|1-(2,5-diethoxyphenyl)-2-(propan-2-ylamino)propan-1-ol|CCOc1ccc(OCC)c(C(O)C(C)NC(C)C)c1|20|281.396|2.903900000000001|50.72|4|2|0.625|8|1|1|20|4|0.7690430654626924|0.4784673068206753|2.985114455772509|-0.4211475152119751|1|0|False|1|1
28804|(4-cyclohexylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN(C3CCCCC3)CC2)cc(OC)c1OC|26|362.4700000000001|2.802900000000001|51.24000000000001|5|0|0.65|5|3|1|26|0|0.8061677758060505|0.4585956543158204|2.030820341854513|-0.7310404356239768|1|0|False|1|1
28805|2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride|COc1cc(C(=O)CN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC|28|384.4760000000002|2.712900000000001|51.24000000000001|6|0|0.4090909090909091|8|3|2|28|0|0.6525746805100082|0.5995397895932428|1.9205685062011248|-0.7929515661166038|1|0|False|1|1
28806|2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(=O)CN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC|28|384.4760000000002|2.712900000000001|51.24000000000001|6|0|0.4090909090909091|8|3|2|28|0|0.6525746805100082|0.5995397895932428|1.9205685062011248|-0.7929515661166038|1|0|False|1|1
28811|2-chloro-3-(4-chlorophenyl)propanenitrile|N#CC(Cl)Cc1ccc(Cl)cc1|12|200.068|3.0134800000000013|23.79|1|0|0.2222222222222222|2|1|1|12|2|0.6727821518553435|0.1558304544142924|2.627528548411112|-0.7128111740875583|1|0|False|1|1
28816|2-hexoxycarbonyloxybenzoic acid|CCCCCCOC(=O)Oc1ccccc1C(=O)O|19|266.293|3.480500000000002|72.83|4|1|0.4285714285714285|7|1|1|19|0|0.4643881467702604|0.5118369864168981|1.8591145458467224|-0.0674835617835894|1|0|False|1|1
28818|8-tert-butyl-4,6-dimethylchromen-2-one|Cc1cc(C(C)(C)C)c2oc(=O)cc(C)c2c1|17|230.307|3.707340000000002|30.21|2|0|0.4|0|2|2|17|0|0.6457476522170477|0.2577816554637165|2.2751096587636326|0.0476387616500764|1|0|False|1|1
28822|2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yloxy)-N,N-dimethylethanamine|CN(C)CCOC1c2ccccc2C=Cc2ncccc21|21|280.37100000000004|3.2330000000000023|25.36|3|0|0.2777777777777778|4|3|2|21|2|0.8594775913281193|0.4073551249615136|3.090983261338918|-0.0720925116865762|1|0|False|1|1
28823|2-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yloxy)-N,N-dimethylethanamine|CN(C)CCOC1c2ccccc2CCc2ncccc21|21|282.387|2.847800000000001|25.36|3|0|0.3888888888888889|4|3|2|21|2|0.8619912037159737|0.4070924162272914|2.9103181919820447|-0.3556412377080906|1|0|False|1|1
28824|7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol|OC1c2ccccc2CCc2ncccc21|16|211.264|2.2619000000000007|33.120000000000005|2|1|0.2142857142857142|0|3|2|16|2|0.724727926165445|0.3047139319000645|2.6856391076424853|-0.0277041596190687|1|0|False|1|1
28827|4,5-dichloro-6-methyl-2-methylsulfonylpyrimidine|Cc1nc(S(C)(=O)=O)nc(Cl)c1Cl|13|241.099|1.49532|59.92|4|0|0.3333333333333333|1|1|1|13|0|0.55171947225394|0.3159330083233728|2.706218770987848|-1.2756046661129692|1|0|False|1|1
28828|5-(2-piperidin-1-ium-1-ylethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole;chloride|c1ccc2c(c1)c1c(n2CC[NH+]2CCCCC2)CCCCC1|22|297.466|2.979000000000001|9.37|1|1|0.6|3|4|2|22|0|0.8344391454100659|0.253993182990321|3.440658322221722|-0.4937951759707726|1|0|True|1|1
28829|5-(2-piperidin-1-ylethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole|c1ccc2c(c1)c1c(n2CCN2CCCCC2)CCCCC1|22|296.458|4.396100000000004|8.17|2|0|0.6|3|4|2|22|0|0.7623549062454065|0.2446224450376543|2.0993813991447983|-0.9865334067387728|1|0|True|1|1
28830|3-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-yl)propylazanium;chloride|[NH3+]CCCn1c2c(c3ccccc31)CCCCC2|18|243.374|2.542200000000001|32.57|1|1|0.5|3|3|2|18|0|0.803715007052362|0.3177766517992824|2.732628198125441|-0.7275298457738333|1|0|True|1|1
28831|3-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-yl)propan-1-amine|NCCCn1c2c(c3ccccc31)CCCCC2|18|242.366|3.259000000000002|30.95|2|1|0.5|3|3|2|18|0|0.8228766887071631|0.3780422180124026|2.1119625958032344|-0.6107296609609166|1|0|True|1|1
28837|1-chloro-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene|Cc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1|19|334.073|6.150520000000003|0.0|0|0|0.2|2|2|2|19|2|0.5779255910389193|0.2921918460331225|2.528872132787072|-0.587547346210942|0|0|False|1|1
28839|5-chloro-3-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-one|O=c1oc2ccc(Cl)cc2n1CN1CCCC1|17|252.701|2.3012|38.38|4|0|0.4166666666666667|2|3|2|17|0|0.8232758159758962|0.4416048048108571|2.201885734116852|-1.8798677299708293|1|0|False|1|1
28842|N,N-diethyl-2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-yl)ethanamine|CCN(CC)CCn1c2c(c3ccccc31)CCCCC2|21|284.44700000000006|4.252000000000004|8.17|2|0|0.5789473684210527|5|3|2|21|0|0.7451121644696204|0.2608296573184232|2.182756609082862|-1.120619708698848|1|0|True|1|1
28843|2,2,2-trichloro-1-(4-methylphenyl)ethanol|Cc1ccc(C(O)C(Cl)(Cl)Cl)cc1|13|239.529|3.398620000000001|20.23|1|1|0.3333333333333333|1|1|1|13|2|0.7449110392757566|0.1742944865848362|2.696940558484746|-0.2673766775396077|1|0|False|1|1
28851|2-[4-chloro-2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]butanoic acid|CCC(Oc1ccc(Cl)cc1NC(=O)c1cccc(C(F)(F)F)c1)C(=O)O|27|401.768|4.853100000000002|75.63|3|2|0.2222222222222222|6|2|2|27|2|0.724915141780491|0.721253943401408|2.5135152287531657|-1.4333291204358711|1|0|False|1|1
28855|1-[3-(5-nitrofuran-2-yl)-5-phenyl-1,2-oxazol-4-yl]ethanone|CC(=O)c1c(-c2ccc([N+](=O)[O-])o2)noc1-c1ccccc1|22|298.254|3.7124000000000015|99.38|6|0|0.0666666666666666|4|3|3|22|0|0.4132612871284709|0.6334717063050571|2.469062066864176|-0.993916231547618|1|0|False|1|1
28858|2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid|O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1|16|253.71|3.090600000000001|50.19|3|1|0.0909090909090909|3|2|2|16|0|0.914537989709785|0.5292830991723537|1.8462715522714088|-1.9833011901129376|1|0|False|1|1
28859|2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid|Cc1nc(-c2ccc(Cl)cc2)sc1CC(=O)O|17|267.737|3.399020000000002|50.19|3|1|0.1666666666666666|3|2|2|17|0|0.9272396236918692|0.5383971719066808|2.007260035195712|-1.7743012438917536|1|0|False|1|1
28871|2-[4-(4-chlorophenyl)-2-phenyl-1,3-thiazol-5-yl]acetic acid|O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1|22|329.8080000000001|4.757600000000003|50.19|3|1|0.0588235294117647|4|3|3|22|0|0.7505488019376827|0.6684808771153872|1.952123357186757|-1.3875968314948184|1|0|False|1|1
28873|dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethyl]azanium;chloride|C[NH+](C)CCON=c1c2ccccc2ccc2ccccc12|22|293.39000000000004|1.9698000000000009|26.03|2|1|0.2105263157894736|4|3|3|22|0|0.5775111536325594|0.4385367398425608|3.086258212955987|-0.0663601549481|1|0|False|1|1
28874|N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine|CN(C)CCON=c1c2ccccc2ccc2ccccc12|22|292.38200000000006|3.3869000000000016|24.83|3|0|0.2105263157894736|4|3|3|22|0|0.5437497045919536|0.4519123783420717|2.26674979949445|-0.3692210943572818|1|0|False|1|1
28875|methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethyl]azanium;chloride|C[NH2+]CCON=c1c2ccccc2ccc2ccccc12|21|279.36300000000006|2.018500000000001|38.2|2|1|0.1666666666666666|4|3|3|21|0|0.5756811106968832|0.4744176122918969|2.9832101216728635|-0.1954781257679618|1|0|False|1|1
28876|N-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine|CNCCON=c1c2ccccc2ccc2ccccc12|21|278.355|3.0447000000000006|33.62|3|1|0.1666666666666666|4|3|3|21|0|0.5876373589323894|0.5689021300315624|2.292771660134404|0.0123254636558|1|0|False|1|1
28879|N-(2,2-diethoxyethyl)-1-(1,4-dimethyl-9H-carbazol-3-yl)methanimine|CCOC(CN=Cc1cc(C)c2[nH]c3ccccc3c2c1C)OCC|25|338.4510000000002|4.755940000000004|46.61|3|1|0.3809523809523809|7|3|3|25|0|0.4987380521147151|0.6828962300644488|2.91668655578661|-0.15937246985608|1|0|False|1|1
28883|N-[3-(dimethylamino)propyl]-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide|Cc1cccc(C)c1N(CCCN(C)C)C(=O)C=Cc1ccccc1|25|336.479|4.301540000000004|23.55|2|0|0.3181818181818182|7|2|2|25|0|0.7038375969550097|0.3588529633815613|2.205677390022796|-0.7501567917736159|1|0|False|1|1
28884|4-hexyl-2-[(2-hydroxyanilino)methyl]phenol|CCCCCCc1ccc(O)c(CNc2ccccc2O)c1|22|299.41400000000004|4.832700000000005|52.49|3|3|0.3684210526315789|8|2|2|22|0|0.483030491477054|0.545103904941335|1.9854442363076377|-0.1017567798183773|1|0|True|1|1
28885|N-(2,6-dimethylphenyl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide|Cc1cccc(C)c1N(CCN1CCOCC1)C(=O)Cc1ccccc1|26|352.478|3.2113400000000016|32.78|3|0|0.4090909090909091|6|3|2|26|0|0.8002573438518551|0.4814329289907415|2.094595027925198|-1.4327404972475697|1|0|False|1|1
28886|N-(2,6-dimethylphenyl)-2-phenyl-N-(2-piperidin-1-ylethyl)acetamide|Cc1cccc(C)c1N(CCN1CCCCC1)C(=O)Cc1ccccc1|26|350.50600000000003|4.365040000000004|23.55|2|0|0.4347826086956521|6|3|2|26|0|0.77245195179591|0.3644782258538731|2.034139027925198|-1.2528910681831502|1|0|False|1|1
28887|N-(2,6-dimethylphenyl)-2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide|Cc1cccc(C)c1N(CCN1CCCC1)C(=O)Cc1ccccc1|25|336.479|3.974940000000004|23.55|2|0|0.4090909090909091|6|3|2|25|0|0.7966126352755104|0.3593664536264719|2.014439697715103|-1.2890895316705164|1|0|False|1|1
28888|N-[3-(diethylamino)propyl]-N-(2,6-dimethylphenyl)-2-phenylacetamide|CCN(CC)CCCN(C(=O)Cc1ccccc1)c1c(C)cccc1C|26|352.5220000000001|4.6110400000000045|23.55|2|0|0.4347826086956521|9|2|2|26|0|0.6577654107151989|0.3132618830484773|2.115847824553228|-1.1991706578085692|1|0|False|1|1
28889|N-[3-(dimethylamino)propyl]-N-(2,6-dimethylphenyl)-2-phenylacetamide|Cc1cccc(C)c1N(CCCN(C)C)C(=O)Cc1ccccc1|24|324.468|3.830840000000003|23.55|2|0|0.3809523809523809|7|2|2|24|0|0.7725913128857305|0.3542058439002389|2.030760014093348|-1.0737223147530752|1|0|False|1|1
28890|N-[1-(dimethylamino)propan-2-yl]-N-(2,6-dimethylphenyl)-2-phenylacetamide|Cc1cccc(C)c1N(C(=O)Cc1ccccc1)C(C)CN(C)C|24|324.46800000000013|3.829240000000003|23.550000000000004|2|0|0.3809523809523809|6|2|2|24|2|0.8060890333181652|0.3549406336847338|2.678262448335952|-0.8766962283170124|1|0|False|1|1
28893|[2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]azanium;chloride|COc1cc(C(O)C[NH3+])cc(OC)c1OC|16|228.268|-0.0122999999999997|75.56|4|2|0.4545454545454545|5|1|1|16|2|0.7427890554161163|0.4678414314498801|3.125802172385759|0.4367740460216501|1|0|False|1|1
28894|2-amino-1-(3,4,5-trimethoxyphenyl)ethanol|COc1cc(C(O)CN)cc(OC)c1OC|16|227.26|0.7045|73.94000000000001|5|2|0.4545454545454545|5|1|1|16|2|0.7743738490317106|0.4923232627206048|2.471816125874131|0.734295364552869|1|0|False|1|1
28896|6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-thiazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1snc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|30|486.4020000000002|3.670620000000002|99.6|6|2|0.3684210526315789|4|4|2|30|6|0.6403012698312005|0.7893193367487034|3.9039485506452847|-0.1765373532029899|1|0|False|1|1
28903|2-(1H-benzimidazol-2-ylsulfanyl)ethyl-trimethylazanium|C[N+](C)(C)CCSc1nc2ccccc2[nH]1|16|236.36400000000003|2.3612|28.68|2|1|0.4166666666666667|4|2|2|16|0|0.6519221476650905|0.3856968892063687|2.49936078304064|-1.2321922303528816|1|0|False|1|1
28909|2-(1H-benzimidazol-2-ylsulfanyl)-N,N-diethylethanamine|CCN(CC)CCSc1nc2ccccc2[nH]1|17|249.38300000000004|2.996800000000001|31.92|3|1|0.4615384615384615|6|2|2|17|0|0.7986863273774095|0.5114947470873958|2.164766738826428|-2.1047749671330647|1|0|False|1|1
28912|3-(pyrrolidine-1-carbonyl)chromen-2-one|O=C(c1cc2ccccc2oc1=O)N1CCCC1|18|243.26199999999992|2.029|50.52|3|0|0.2857142857142857|1|3|2|18|0|0.7199533491218661|0.3748536110965069|1.8297044792463524|-1.0311891167636666|1|0|False|1|1
28913|3-(piperidine-1-carbonyl)chromen-2-one|O=C(c1cc2ccccc2oc1=O)N1CCCCC1|19|257.289|2.4191000000000003|50.52|3|0|0.3333333333333333|1|3|2|19|0|0.737094457380343|0.3825990495723982|1.8427529994685727|-0.9952280833023684|1|0|False|1|1
28914|3-(morpholine-4-carbonyl)chromen-2-one|O=C(c1cc2ccccc2oc1=O)N1CCOCC1|19|259.261|1.2654|59.75|4|0|0.2857142857142857|1|3|2|19|0|0.7234457911524222|0.4531407865457441|1.939024048419622|-1.3068070124950473|1|0|False|1|1
28915|3-(2-oxo-2-piperidin-1-ylethyl)chromen-2-one|O=C(Cc1cc2ccccc2oc1=O)N1CCCCC1|20|271.316|2.3480000000000008|50.52|3|0|0.375|2|3|2|20|0|0.7877518910775161|0.4167515017138035|2.0040303842508536|-0.55457401903147|1|0|False|1|1
28916|3-(2-morpholin-4-yl-2-oxoethyl)chromen-2-one|O=C(Cc1cc2ccccc2oc1=O)N1CCOCC1|20|273.288|1.1943|59.75|4|0|0.3333333333333333|2|3|2|20|0|0.7712671576709398|0.4932910590387924|2.095321896187194|-0.8505740017645149|1|0|False|1|1
28917|6-amino-3-(pyrrolidine-1-carbonyl)chromen-2-one|Nc1ccc2oc(=O)c(C(=O)N3CCCC3)cc2c1|19|258.277|1.6112000000000002|76.53999999999999|4|1|0.2857142857142857|1|3|2|19|0|0.6224455313974243|0.5571665122741004|2.0736976614732345|-0.9526752115236682|1|0|False|1|1
28918|6-amino-3-(piperidine-1-carbonyl)chromen-2-one|Nc1ccc2oc(=O)c(C(=O)N3CCCCC3)cc2c1|20|272.304|2.0013|76.53999999999999|4|1|0.3333333333333333|1|3|2|20|0|0.6360083406840134|0.5695066832220571|2.0762194391161337|-0.9224379249974348|1|0|False|1|1
28919|6-amino-3-(morpholine-4-carbonyl)chromen-2-one|Nc1ccc2oc(=O)c(C(=O)N3CCOCC3)cc2c1|20|274.27599999999995|0.8475999999999997|85.77|5|1|0.2857142857142857|1|3|2|20|0|0.6151012241992558|0.5756127316605963|2.1691125565250413|-1.21843790773048|1|0|False|1|1
28920|6-amino-3-(2-oxo-2-pyrrolidin-1-ylethyl)chromen-2-one|Nc1ccc2oc(=O)c(CC(=O)N3CCCC3)cc2c1|20|272.304|1.5400999999999998|76.53999999999999|4|1|0.3333333333333333|2|3|2|20|0|0.664264647381016|0.6066244556946769|2.225162758954191|-0.5141487908417048|1|0|False|1|1
28921|6-amino-3-(2-oxo-2-piperidin-1-ylethyl)chromen-2-one|Nc1ccc2oc(=O)c(CC(=O)N3CCCCC3)cc2c1|21|286.331|1.9302|76.53999999999999|4|1|0.375|2|3|2|21|0|0.6757451137657159|0.6201789841615624|2.2231128512014|-0.5062335856111|1|0|False|1|1
28922|N,N-diethyl-2-oxochromene-3-carboxamide|CCN(CC)C(=O)c1cc2ccccc2oc1=O|18|245.278|2.2750000000000004|50.52|3|0|0.2857142857142857|3|2|2|18|0|0.7793444468545373|0.4372028530212594|1.945050502914992|-1.1330754143933726|1|0|False|1|1
28923|9-(3-methylphenyl)-9H-fluorene|Cc1cccc(C2c3ccccc3-c3ccccc32)c1|20|256.348|5.155620000000003|0.0|0|0|0.1|1|4|3|20|0|0.4412754132084078|0.2769419650081251|1.7917199674905255|-0.446820809610195|0|0|False|1|1
28924|9-(4-methylphenyl)-9H-fluorene|Cc1ccc(C2c3ccccc3-c3ccccc32)cc1|20|256.348|5.155620000000004|0.0|0|0|0.1|1|4|3|20|0|0.4412754132084078|0.2769419650081251|1.7292057562780094|-0.341089663801495|0|0|False|1|1
28927|5-butyl-1-phenyl-1,3-diazinane-2,4,6-trione|CCCCC1C(=O)NC(=O)N(c2ccccc2)C1=O|19|260.293|2.0758|66.48|3|1|0.3571428571428571|4|2|1|19|2|0.8426868369979766|0.4158697060738749|2.6004216806267504|-0.5108337899891262|1|0|False|1|1
28929|3-ethyl-1,1-diphenylurea|CCNC(=O)N(c1ccccc1)c1ccccc1|18|240.306|3.5542000000000016|32.34|1|1|0.1333333333333333|3|2|2|18|0|0.8737765242567016|0.3185736889475839|1.8022997455185423|-0.9551595805042108|1|0|False|1|1
28931|5,5-diphenyl-2-(2-piperidin-1-ylethyl)-1,3-dioxolan-4-one;hydrochloride|O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1|26|351.446|3.705700000000003|38.77|4|0|0.4090909090909091|5|4|2|26|2|0.7700754019761407|0.5792505035531108|2.958978314628773|-0.1364489159226384|1|0|False|1|1
28932|5,5-diphenyl-2-(2-piperidin-1-ylethyl)-1,3-dioxolan-4-one|O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1|26|351.446|3.705700000000003|38.77|4|0|0.4090909090909091|5|4|2|26|2|0.7700754019761407|0.5792505035531108|2.958978314628773|-0.1364489159226384|1|0|False|1|1
28933|3-(2-aminoethyl)-1-(dimethylamino)-3-phenylindol-2-one|CN(C)N1C(=O)C(CCN)(c2ccccc2)c2ccccc21|22|295.386|2.1447000000000003|49.57|3|1|0.2777777777777778|4|3|2|22|2|0.9399753418241652|0.5764965259161189|3.0073035993219968|-0.1459368478615545|1|0|False|1|1
28938|3-(2-oxo-2-pyrrolidin-1-ylethyl)chromen-2-one|O=C(Cc1cc2ccccc2oc1=O)N1CCCC1|19|257.289|1.9579|50.52|3|0|0.3333333333333333|2|3|2|19|0|0.772660015706192|0.4081707319989045|1.997112440028012|-0.5654500473489684|1|0|False|1|1
28943|N-[4-(ethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide|CCNc1ccc(NC(C)=O)ccc1=O|15|206.245|1.4369999999999998|58.2|3|2|0.2727272727272727|3|1|1|15|0|0.7862832926586594|0.3655689074592074|1.915261073775774|-1.080501449815853|1|0|False|1|1
28944|2-(diethylamino)-N-[4-[[2-(diethylamino)acetyl]amino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide|CCN(CC)CC(=O)Nc1ccc(NC(=O)CN(CC)CC)c(=O)cc1|26|362.47400000000016|1.6073999999999995|81.75|5|2|0.5263157894736842|10|1|1|26|0|0.660788376925141|0.445400747657021|2.277921797155969|-1.1744616561497998|1|0|False|1|1
28949|2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one|CCN(CC)CCNc1cccccc1=O|16|220.31600000000003|1.8004999999999998|32.34|3|1|0.4615384615384615|6|1|1|16|0|0.7931329043902592|0.34723378362259|1.996637706117564|-1.2453962327687995|1|0|False|1|1
28951|2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one|CC(C)N(CCNc1cccccc1=O)C(C)C|18|248.37|2.577500000000001|32.34|3|1|0.5333333333333333|6|1|1|18|0|0.8395264315029797|0.3615747533154763|2.179926258017032|-1.1062859848131277|1|0|False|1|1
28953|2-(2-morpholin-4-ylethylamino)cyclohepta-2,4,6-trien-1-one|O=c1cccccc1NCCN1CCOCC1|17|234.29899999999992|0.7908999999999997|41.57000000000001|4|1|0.4615384615384615|4|2|1|17|0|0.836090153942515|0.4133747661148815|1.966020120302096|-1.5669886623537057|1|0|False|1|1
28955|2-(2-piperidin-1-ylethylamino)cyclohepta-2,4,6-trien-1-one|O=c1cccccc1NCCN1CCCCC1|17|232.3269999999999|1.9446|32.34|3|1|0.5|4|2|1|17|0|0.8608084289194667|0.3410282010946208|1.875336120302096|-1.291924829666947|1|0|False|1|1
28957|2-[3-(dimethylamino)propylamino]cyclohepta-2,4,6-trien-1-one|CN(C)CCCNc1cccccc1=O|15|206.289|1.4104|32.34|3|1|0.4166666666666667|5|1|1|15|0|0.7392781261361236|0.3370151949304723|1.9238353166061144|-1.03690706626612|1|0|False|1|1
28958|N-[4-(2-morpholin-4-ylethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide|CC(=O)Nc1ccc(NCCN2CCOCC2)c(=O)cc1|21|291.35099999999994|0.7493000000000001|70.67000000000002|5|2|0.4666666666666667|5|2|1|21|0|0.8374981674323845|0.5268067920788836|2.0859136204321693|-1.7205207585089428|1|0|False|1|1
28964|2,4-dimethoxy-6-phenyl-1,3,5-triazine|COc1nc(OC)nc(-c2ccccc2)n1|16|217.22800000000004|1.5557999999999998|57.13|5|0|0.1818181818181818|3|2|2|16|0|0.7803517637139528|0.5194695148752347|1.989701987054017|-0.994279208370306|1|0|False|1|1
28968|(4-ethylphenyl)-phenylmethanone|CCc1ccc(C(=O)c2ccccc2)cc1|16|210.276|3.480000000000002|17.07|1|0|0.1333333333333333|3|2|2|16|0|0.7087109957592816|0.2244098189282306|1.318720381702846|-0.5971407863932375|1|0|False|1|1
28969|1,3,5-tris(2-chloroethyl)benzene|ClCCc1cc(CCCl)cc(CCCl)c1|15|265.61099999999993|4.030500000000004|0.0|0|0|0.5|6|1|1|15|0|0.6813824830926554|0.2271712421248626|2.461975391887848|0.0678746902511333|1|0|False|1|1
28972|2-(3-ethoxycarbonyl-5-methoxy-1-methylindol-2-yl)ethyl-dimethylazanium;chloride|CCOC(=O)c1c(CC[NH+](C)C)n(C)c2ccc(OC)cc12|22|305.3980000000001|1.0506000000000006|44.900000000000006|4|1|0.4705882352941176|6|2|2|22|0|0.8115573448537231|0.6683711662158317|3.1369964341098333|-0.428987582003109|1|0|False|1|1
28974|2-(3-ethoxycarbonyl-5-methoxy-2-methylindol-1-yl)ethyl-diethylazanium;chloride|CCOC(=O)c1c(C)n(CC[NH+](CC)CC)c2ccc(OC)cc12|24|333.45200000000006|2.05972|44.900000000000006|4|1|0.5263157894736842|8|2|2|24|0|0.752291289601056|0.676413570029803|3.185581755038969|-0.7741067750039248|1|0|False|1|1
28976|diethyl-[2-(5-methoxy-2-methyl-1-phenylindole-3-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC)cc12|28|381.49600000000015|3.029020000000002|44.900000000000006|4|1|0.3478260869565217|8|3|3|28|0|0.6102663406613887|0.7847161300811126|3.020023513503949|-0.782909800488814|1|0|False|1|1
28978|diethyl-[2-[5-methoxy-2-methyl-1-(4-methylphenyl)indole-3-carbonyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC)cc12|29|395.52300000000014|3.337440000000002|44.900000000000006|4|1|0.375|8|3|3|29|0|0.5952381369292007|0.7945625604882633|3.050444408700713|-0.8302821790864067|1|0|False|1|1
28980|2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-diethylazanium;chloride|CCOC(=O)c1c(C)n(C)c2ccc(OCC[NH+](CC)CC)cc12|24|333.4520000000001|1.96692|44.9|4|1|0.5263157894736842|8|2|2|24|0|0.7513836605794305|0.6754439842709431|3.2317502865075003|-0.7883283331761332|1|0|False|1|1
28982|2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium;chloride|CCOC(=O)c1c(C)n(C)c2ccc(OCC[NH+](C)C)cc12|22|305.398|1.1867200000000002|44.9|4|1|0.4705882352941176|6|2|2|22|0|0.8154569589678584|0.6703325909721726|3.082329511032912|-0.7726103677185544|1|0|False|1|1
28984|2-[3-ethoxycarbonyl-2-methyl-1-(2-methylphenyl)indol-5-yl]oxyethyl-diethylazanium;chloride|CCOC(=O)c1c(C)n(-c2ccccc2C)c2ccc(OCC[NH+](CC)CC)cc12|30|409.5500000000003|3.727540000000002|44.9|4|1|0.4|9|3|3|30|0|0.5479620612850146|0.7142051022343981|3.0882344722986304|-0.9010962052007936|1|0|False|1|1
28986|2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1|28|379.5240000000001|3.753440000000003|35.67|3|1|0.375|8|3|3|28|0|0.6051821369213898|0.6382237015074729|3.0983992606389936|-0.8362046484690605|1|0|False|1|1
28987|1-[5-[2-(diethylamino)ethoxy]-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone|CCN(CC)CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1|28|378.5160000000001|5.170540000000005|34.47|4|0|0.375|8|3|3|28|0|0.507209581388146|0.6166185290492954|2.239179734011774|-1.2865387460322757|0|0|False|1|1
28992|N'-(4,6-dichloro-1,3,5-triazin-2-yl)benzenesulfonohydrazide|O=S(=O)(NNc1nc(Cl)nc(Cl)n1)c1ccccc1|19|320.161|1.4837999999999998|96.87|6|2|0.0|4|2|2|19|0|0.8284723635576019|0.6976181075528946|2.332608595193604|-1.5175680937861944|1|0|False|1|1
28995|2,4-dichloro-6-(2,4-dichlorophenoxy)-1,3,5-triazine|Clc1ccc(Oc2nc(Cl)nc(Cl)n2)c(Cl)c1|17|310.95500000000004|4.277500000000001|47.900000000000006|4|0|0.0|2|2|2|17|0|0.8304376024229145|0.5033771570264131|2.238328774966579|-1.122799103678812|1|0|False|1|1
28996|N-(9,10-dihydrophenanthren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)CCc1ccccc1-2|18|237.302|3.4106000000000023|29.1|1|1|0.1875|1|3|2|18|0|0.8087075153575652|0.2667754243244474|1.767849449660554|-0.7694064704002666|1|0|False|1|1
28998|2,3-dichloro-4-hydroxy-5-methoxybenzaldehyde|COc1cc(C=O)c(Cl)c(Cl)c1O|13|221.039|2.5201000000000007|46.53|3|1|0.125|2|1|1|13|0|0.7800715822599762|0.3270516371846772|2.5327162205970613|0.5677607246348078|1|0|False|1|1
29021|2-methyl-1,3,4-trinitrobenzene|Cc1c([N+](=O)[O-])ccc([N+](=O)[O-])c1[N+](=O)[O-]|16|227.13199999999995|1.71962|129.42000000000002|6|0|0.1428571428571428|3|1|1|16|0|0.5701986965935285|0.3277834428694146|2.452226148894299|-0.8999805186571124|1|0|False|1|1
29032|3,4,5-trimethoxy-N-(1-phenylpropan-2-yl)benzamide|COc1cc(C(=O)NC(C)Cc2ccccc2)cc(OC)c1OC|24|329.39600000000013|3.073400000000001|56.790000000000006|4|1|0.3157894736842105|7|2|2|24|2|0.8480250412827005|0.7455242974131858|2.1973873100414085|-0.54292170521325|1|0|False|1|1
29039|2,6-dimethyl-3,5-di(propan-2-yl)benzoic acid|Cc1c(C(C)C)cc(C(C)C)c(C)c1C(=O)O|17|234.339|4.248440000000003|37.3|1|1|0.5333333333333333|3|1|1|17|0|0.8485484554348736|0.232764727153545|2.539014345704599|0.1415741883669882|1|0|False|1|1
29045|N-[4-[(2,4-diaminophenyl)diazenyl]phenyl]acetamide|CC(=O)Nc1ccc(N=Nc2ccc(N)cc2N)cc1|20|269.308|3.2248|105.86|5|3|0.0714285714285714|3|2|2|20|0|0.5878487120907173|0.6103700236417108|2.3153578283584704|-1.2119951441154748|1|0|True|1|1
29046|2-[(1-methylpiperidin-2-yl)methoxy]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene|CN1CCCCC1COC1c2ccccc2CCc2ncccc21|24|322.45200000000006|3.770500000000003|25.36|3|0|0.4761904761904761|3|4|2|24|4|0.8599433431080814|0.4050502055749868|3.306780543461013|-0.1494835650603083|1|0|False|1|1
29047|N,N-dimethyl-4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-amine|CN(C)c1ccc([N+](=O)[O-])c2c1no[n+]2[O-]|16|224.176|0.4353999999999999|99.35|6|0|0.25|2|2|2|16|0|0.4164400182389399|0.4457614463742652|3.2958010692660418|-1.2633473299302376|1|0|False|1|1
29048|7-nitro-3-oxido-4-phenylsulfanyl-2,1,3-benzoxadiazol-3-ium|O=[N+]([O-])c1ccc(Sc2ccccc2)c2c1no[n+]2[O-]|20|289.27200000000005|2.520600000000001|96.11|6|0|0.0|3|3|3|20|0|0.4173353011000393|0.5936383275683218|2.824939277172815|-1.2738481088524505|1|0|False|1|1
29050|4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium|O=[N+]([O-])c1ccc(Cl)c2c1no[n+]2[O-]|14|215.552|1.0228000000000002|96.11|5|0|0.0|1|2|2|14|0|0.4019663584403218|0.4484170918198619|3.141360747635458|-1.3993622450889287|1|0|False|1|1
29055|diethyl-[2-(5-methoxy-1,2-dimethylindole-3-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1c(C)n(C)c2ccc(OC)cc12|23|319.42500000000007|1.5768200000000006|44.900000000000006|4|1|0.5|7|2|2|23|0|0.7882115393370005|0.684135609659348|3.261269443303504|-0.6379126817367913|1|0|False|1|1
29069|1-[(4-chlorophenoxy)methyl]-3,4-dihydroisoquinoline|Clc1ccc(OCC2=NCCc3ccccc32)cc1|19|271.747|3.7642000000000015|21.59|2|0|0.1875|3|3|2|19|0|0.8328213065139771|0.3020302122042946|2.130081910557484|-0.5137292981503737|1|0|False|1|1
29074|N,N-dimethyl-4-[(2-nitrofluoren-9-ylidene)methyl]aniline|CN(C)c1ccc(C=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1|26|342.3980000000001|5.230100000000005|46.38|3|0|0.0909090909090909|3|4|3|26|0|0.3781871556047432|0.5278842843740114|2.1764276183617888|-1.0516767615539535|0|0|True|1|1
29077|6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline|COc1cc2c(cc1OC)C(c1ccc(S(=O)(=O)C(C)C)cc1)=NCC2|26|373.47400000000016|3.2794000000000025|64.96000000000001|5|0|0.35|5|3|2|26|0|0.8067473002276151|0.6873436384844919|2.368987181771354|-0.2893297250767693|1|0|False|1|1
29080|4-(1,3-benzothiazol-6-yldiazenyl)-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc3ncsc3c2)cc1|20|282.372|4.777700000000003|40.85|5|0|0.1333333333333333|3|3|3|20|0|0.6486803809546431|0.5780404328207972|2.5311916574604023|-1.5801403354759451|1|0|True|1|1
29081|4-(1,3-benzothiazol-5-yldiazenyl)-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc3scnc3c2)cc1|20|282.372|4.777700000000003|40.85|5|0|0.1333333333333333|3|3|3|20|0|0.6486803809546431|0.5780404328207972|2.566726140219023|-1.570907765247095|1|0|True|1|1
29082|N-(2-oxo-4H-1,3-benzoxazin-3-yl)propanamide|CCC(=O)NN1Cc2ccccc2OC1=O|16|220.228|1.4422|58.64000000000001|3|1|0.2727272727272727|2|2|1|16|0|0.8200137433675874|0.3394001896955213|2.684923859963717|-0.7316730627311125|1|0|False|1|1
29083|2-(2-oxo-4H-1,3-benzoxazin-3-yl)acetamide|NC(=O)CN1Cc2ccccc2OC1=O|15|206.201|0.4863|72.63|3|1|0.2|2|2|1|15|0|0.7647042212700311|0.3366507509925608|2.409113338584138|-0.6629013099087667|1|0|False|1|1
29084|2-(4-methyl-2-oxo-4H-1,3-benzoxazin-3-yl)acetamide|CC1c2ccccc2OC(=O)N1CC(N)=O|16|220.22799999999995|1.0473|72.63|3|1|0.2727272727272727|2|2|1|16|2|0.8090722406146892|0.3458453607196808|2.996466581232726|-0.515441417542331|1|0|False|1|1
29085|2-(2-sulfanylidene-4H-1,3-benzoxazin-3-yl)acetamide|NC(=O)CN1Cc2ccccc2OC1=S|15|222.269|0.6512|55.56|3|1|0.2|2|2|1|15|0|0.7464732077257743|0.3306062697279455|2.6865342177050167|-0.8686545448256334|1|0|False|1|1
29086|2-[4-(dimethylamino)phenyl]-N-(1-phenylpropan-2-yl)acetamide|CC(Cc1ccccc1)NC(=O)Cc1ccc(N(C)C)cc1|22|296.414|3.0425000000000013|32.34|2|1|0.3157894736842105|6|2|2|22|2|0.8883819180489507|0.4407073706033097|2.175480274259961|-1.11124314864445|1|0|True|1|1
29088|2-[(4,5-diphenyl-1,3-oxazol-2-yl)-(2-hydroxyethyl)amino]ethanol|OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1|24|324.38000000000005|2.7996000000000016|69.73|5|2|0.2105263157894736|7|3|3|24|0|0.6992302466173829|0.8812683711946995|2.308853902891117|-0.4236047585275875|1|0|False|1|1
29090|disodium;2-(4,5-dibromo-2,7-dinitro-3-oxido-6-oxoxanthen-9-yl)benzoate|O=C([O-])c1ccccc1-c1c2cc([N+](=O)[O-])c(=O)c(Br)c-2oc2c(Br)c([O-])c([N+](=O)[O-])cc12|33|578.0810000000001|3.343300000000001|179.67999999999998|9|0|0.0|4|4|2|33|0|0.1994554784424782|0.3474057469440301|3.6215101897369264|0.0133475408434|0|0|False|1|1
29091|2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzoic acid|O=C(O)c1ccccc1-c1c2cc([N+](=O)[O-])c(=O)c(Br)c-2oc2c(Br)c(O)c([N+](=O)[O-])cc12|33|580.0970000000001|5.310000000000002|174.01999999999998|8|2|0.0|4|4|2|33|0|0.1842301382569589|0.4870703720408552|3.056937156029062|0.1059924850553454|0|1|False|1|1
29092|(5-amino-10-methylbenzo[a]phenoxazin-9-ylidene)-dimethylazanium;chloride|Cc1cc2nc3c(cc(N)c4ccccc43)oc-2cc1=[N+](C)C|23|304.37300000000005|3.008220000000001|55.06|3|1|0.1578947368421052|0|4|2|23|0|0.2350689939650137|0.4722623798630676|2.970945690133597|-0.1547838284755477|1|0|False|1|1
29093|(5-amino-10-methylbenzo[a]phenoxazin-9-ylidene)-dimethylazanium|Cc1cc2nc3c(cc(N)c4ccccc43)oc-2cc1=[N+](C)C|23|304.37300000000005|3.008220000000001|55.06|3|1|0.1578947368421052|0|4|2|23|0|0.2350689939650137|0.4722623798630676|2.970945690133597|-0.1547838284755477|1|0|False|1|1
29099|2-[bis(4-methylphenyl)methoxy]ethyl-dimethylazanium;chloride|Cc1ccc(C(OCC[NH+](C)C)c2ccc(C)cc2)cc1|21|284.423|2.5539400000000008|13.670000000000002|1|1|0.3684210526315789|6|2|2|21|0|0.8605045314542542|0.2986859900496154|2.8577270624139164|-0.2068638478008523|1|0|False|1|1
29100|2-[bis(4-methylphenyl)methoxy]-N,N-dimethylethanamine|Cc1ccc(C(OCCN(C)C)c2ccc(C)cc2)cc1|21|283.415|3.971040000000003|12.47|2|0|0.3684210526315789|6|2|2|21|0|0.7950828368652751|0.2963524150353183|1.9487294092196537|-0.5907153085472332|1|0|False|1|1
29102|2-[(2-chlorophenyl)-phenylmethoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccccc1)c1ccccc1Cl|20|290.814|2.5905000000000014|13.670000000000002|1|1|0.2941176470588235|6|2|2|20|2|0.8632963779579333|0.3007247743504584|3.343252064691363|-0.432668857216465|1|0|False|1|1
29103|2-[(2-chlorophenyl)-phenylmethoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccccc1)c1ccccc1Cl|20|289.80600000000004|4.007600000000004|12.47|2|0|0.2941176470588235|6|2|2|20|2|0.7966327729036254|0.2982861100854244|2.402359756999056|-0.8357128910001649|1|0|False|1|1
29104|2-[bis(4-chlorophenyl)methoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1|21|325.259|3.2439000000000027|13.670000000000002|1|1|0.2941176470588235|6|2|2|21|0|0.8607594646799481|0.3133412267548572|2.8908404913578547|-0.3377797449438524|1|0|False|1|1
29105|2-[bis(4-chlorophenyl)methoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1|21|324.251|4.661000000000004|12.47|2|0|0.2941176470588235|6|2|2|21|0|0.766070911480953|0.3094249449119396|1.9818428381635904|-0.7216312056902332|1|0|False|1|1
29106|3-(5-methoxy-1H-indol-3-yl)-2-methyl-N-propan-2-ylpropan-1-amine|COc1ccc2[nH]cc(CC(C)CNC(C)C)c2c1|19|260.381|3.3531000000000013|37.05|2|2|0.5|6|2|2|19|2|0.8354204519444578|0.4451084117572874|2.615563625474355|-0.2119750217725263|1|0|False|1|1
29107|1-(5,7-dimethoxy-1H-indol-3-yl)-2-methyl-N-propan-2-ylpropan-1-amine|COc1cc(OC)c2[nH]cc(C(NC(C)C)C(C)C)c2c1|21|290.40700000000004|3.880200000000003|46.28|3|2|0.5294117647058824|6|2|2|21|2|0.8483905125165906|0.598207508327075|3.082270577991204|-0.2164294970126047|1|0|False|1|1
29113|benzo[a]anthracene-5,6-dione|O=C1C(=O)c2cc3ccccc3cc2-c2ccccc21|20|258.276|3.8858000000000015|34.14|2|0|0.0|0|4|3|20|0|0.5732174018877257|0.3010190229517979|1.8415433815983349|0.113623325382475|1|0|True|1|1
29114|2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium;acetate|[NH3+]CCc1c[nH]c2ccc(OC(=O)c3ccccc3)cc12|21|281.335|2.1715|69.72999999999999|2|2|0.1176470588235294|4|3|3|21|0|0.5681491931184977|0.5493454328686591|2.45640200630859|-0.3200975005386714|1|0|False|1|1
29117|4-butylbenzenesulfonic acid|CCCCc1ccc(S(=O)(=O)O)cc1|14|214.286|2.2759|54.370000000000005|2|1|0.4|4|1|1|14|0|0.7821512506582251|0.3127262781799645|1.623530788121288|-0.3878056893936571|1|0|False|1|1
29118|4-(5-nitrofuran-2-yl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine|CC(C)=NNc1nc(-c2ccc([N+](=O)[O-])o2)cs1|18|266.282|3.119000000000001|93.56|7|1|0.2|4|2|2|18|0|0.5209452541678614|0.5941361056755643|2.797250810607298|-2.193423865888617|1|0|False|1|1
29120|5-[(3-chlorophenyl)sulfanylmethyl]-2H-tetrazole|Clc1cccc(SCc2nn[nH]n2)c1|14|226.692|2.1453999999999995|54.46|4|1|0.125|3|2|2|14|0|0.8152499993430264|0.6028818451419382|2.3967999102699995|-2.4214901890713643|1|0|False|1|1
29122|4-N-[2-(1H-indol-3-yl)ethyl]pyridine-3,4-diamine|Nc1cnccc1NCCc1c[nH]c2ccccc12|19|252.321|2.7997000000000005|66.72999999999999|3|3|0.1333333333333333|4|3|3|19|0|0.6685592564983006|0.5925621368207302|2.1322972951728705|-0.828446279742312|1|0|False|1|1
29124|2-[(3-aminopyridin-4-yl)amino]-1-phenylethanol|Nc1cnccc1NCC(O)c1ccccc1|17|229.283|1.8093|71.17|4|3|0.1538461538461538|4|2|2|17|2|0.747368482082458|0.6064551066826704|2.470313765789742|-0.7038654643853648|1|0|False|1|1
29126|2-N-[2-(1H-indol-3-yl)ethyl]pyridine-2,3-diamine|Nc1cccnc1NCCc1c[nH]c2ccccc12|19|252.32100000000003|2.7997000000000005|66.72999999999999|3|3|0.1333333333333333|4|3|3|19|0|0.6685592564983006|0.5925621368207302|2.078270097370672|-0.7578116727728647|1|0|False|1|1
29129|2-[bis(2,6-dimethylphenyl)methoxy]ethyl-dimethylazanium;chloride|Cc1cccc(C)c1C(OCC[NH+](C)C)c1c(C)cccc1C|23|312.47700000000003|3.170780000000001|13.670000000000002|1|1|0.4285714285714285|6|2|2|23|0|0.8648122546289835|0.3093935346568159|3.23293317956724|-0.0034989508427347|1|0|False|1|1
29130|2-[bis(2,6-dimethylphenyl)methoxy]-N,N-dimethylethanamine|Cc1cccc(C)c1C(OCCN(C)C)c1c(C)cccc1C|23|311.469|4.587880000000005|12.47|2|0|0.4285714285714285|6|2|2|23|0|0.7735367553381722|0.3056475604099116|2.3816496630837243|-0.3539720236981261|1|0|False|1|1
29134|1-methyl-1-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]guanidine|Cc1ccccc1C(OCCN(C)C(=N)N)c1ccccc1|22|297.402|2.9262900000000007|62.34|2|2|0.2777777777777778|6|2|2|22|2|0.636337672676599|0.5226927143359807|2.72375893430959|-0.4565675836097634|1|0|False|1|1
29137|1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride|COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC|25|345.3950000000001|2.5531000000000006|80.18|6|3|0.3684210526315789|5|3|2|25|2|0.7229077467180421|0.6890398021613862|2.894009252150946|1.181762743092336|1|0|True|1|1
29138|1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol;chloride|COc1cc(CC2[NH2+]CCc3cc(O)c(O)cc32)cc(OC)c1OC|25|346.40300000000013|1.5269|84.76|5|3|0.3684210526315789|5|3|2|25|2|0.7151557930860203|0.723943212864616|3.6697538675355625|0.7265713575730561|1|0|True|1|1
29139|4-(1,3-benzothiazol-7-yldiazenyl)-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2cccc3ncsc23)cc1|20|282.372|4.777700000000003|40.85|5|0|0.1333333333333333|3|3|3|20|0|0.6486803809546431|0.5780404328207972|2.6383298537468747|-1.5163772932375452|1|0|True|1|1
29142|5-(3,4-dichlorophenyl)-6-ethylpyrimidine-2,4-diamine|CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1|18|283.16200000000003|3.1772|77.82|4|2|0.1666666666666666|2|2|2|18|0|0.8868684757874734|0.6341693609008741|2.2726135421614586|-1.001222979566122|1|0|False|1|1
29143|bis(3-nitrophenyl)phosphinic acid|O=[N+]([O-])c1cccc(P(=O)(O)c2cccc([N+](=O)[O-])c2)c1|21|308.18600000000004|1.7241999999999995|123.58|5|1|0.0|4|2|2|21|0|0.5207753078356882|0.6893590128442706|2.776010422051604|-0.5525960428256667|1|0|False|1|1
29151|2-[(4-chlorophenyl)-phenylmethoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccccc1)c1ccc(Cl)cc1|20|290.814|2.5905000000000014|13.670000000000002|1|1|0.2941176470588235|6|2|2|20|2|0.8632963779579333|0.3007247743504584|3.258003481695411|-0.444963540011195|1|0|False|1|1
29152|2-[(4-chlorophenyl)-phenylmethoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccccc1)c1ccc(Cl)cc1|20|289.80600000000004|4.007600000000003|12.47|2|0|0.2941176470588235|6|2|2|20|2|0.7966327729036256|0.2982861100854244|2.317111174003104|-0.8480075737948948|1|0|False|1|1
29153|2-(2-chlorophenyl)sulfanylacetic acid|O=C(O)CSc1ccccc1Cl|12|202.662|2.516700000000001|37.3|2|1|0.125|3|1|1|12|0|0.7658115837109675|0.2673195540413237|1.7727387642050392|-1.6022909458846664|1|0|False|1|1
29155|(5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium;chloride|COc1ccc(Br)cc1C[NH+](CCCl)CCCl|17|342.08400000000006|2.3202|13.670000000000002|1|1|0.5|7|1|1|17|0|0.7513150660742277|0.2230104947457391|3.7933255016441567|-0.3919082697265235|1|0|False|1|1
29156|N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-N-(2-chloroethyl)ethanamine|COc1ccc(Br)cc1CN(CCCl)CCCl|17|341.076|3.737300000000003|12.47|2|0|0.5|7|1|1|17|0|0.7009626657055289|0.2217538958620196|2.3122937504166607|-1.0484023408035237|1|0|False|1|1
29157|(5-bromo-2-ethoxyphenyl)methyl-bis(2-chloroethyl)azanium;chloride|CCOc1ccc(Br)cc1C[NH+](CCCl)CCCl|18|356.111|2.7103|13.670000000000002|1|1|0.5384615384615384|8|1|1|18|0|0.7076522695109916|0.2194455606507239|3.733560964453453|-0.6895619413691053|1|0|False|1|1
29158|N-[(5-bromo-2-ethoxyphenyl)methyl]-2-chloro-N-(2-chloroethyl)ethanamine|CCOc1ccc(Br)cc1CN(CCCl)CCCl|18|355.10300000000007|4.127400000000003|12.47|2|0|0.5384615384615384|8|1|1|18|0|0.6506449677428309|0.2174938150381818|2.3413911182996063|-1.309584119608494|1|0|False|1|1
29162|2-(6-methoxy-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl-dimethylazanium;chloride|COc1ccc2c(c1)c1c(n2CC[NH+](C)C)C(=O)CCC1|21|287.3830000000001|1.3133999999999997|35.67|3|1|0.4705882352941176|4|3|2|21|0|0.920241955682604|0.5176589439103101|3.283153659545597|-0.3166787862438619|1|0|True|1|1
29163|9-[2-(dimethylamino)ethyl]-6-methoxy-3,4-dihydro-2H-carbazol-1-one|COc1ccc2c(c1)c1c(n2CCN(C)C)C(=O)CCC1|21|286.37500000000006|2.730500000000001|34.47|4|0|0.4705882352941176|4|3|2|21|0|0.8664899983328002|0.5102070463448146|2.353820934643382|-0.7606080753483381|1|0|True|1|1
29164|diethyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium;chloride|CC[NH+](CC)CCn1c2c(c3cc(C)ccc31)CCCC2=O|22|299.4380000000001|2.39342|26.44|2|1|0.5263157894736842|5|3|2|22|0|0.9013787960587905|0.4154009830293164|3.4787504043331587|-0.4831765526357319|1|0|True|1|1
29165|9-[2-(diethylamino)ethyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one|CCN(CC)CCn1c2c(c3cc(C)ccc31)CCCC2=O|22|298.43000000000006|3.810520000000003|25.24|3|0|0.5263157894736842|5|3|2|22|0|0.838397522442541|0.4263351514715805|2.4213776996185192|-1.0480510105911864|1|0|True|1|1
29166|2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCn1c2c(c3cc(Cl)ccc31)CCCC2=O|22|319.85600000000017|2.7384000000000013|26.44|2|1|0.5|5|3|2|22|0|0.900927685506128|0.425780057515164|3.49335586339023|-0.6365744631911864|1|0|True|1|1
29167|6-chloro-9-[2-(diethylamino)ethyl]-3,4-dihydro-2H-carbazol-1-one|CCN(CC)CCn1c2c(c3cc(Cl)ccc31)CCCC2=O|22|318.8480000000002|4.155500000000004|25.24|3|0|0.5|5|3|2|22|0|0.8269319244161144|0.4357495145096837|2.4359831586755902|-1.201448921146641|1|0|True|1|1
29168|dimethyl-[3-(1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]azanium;chloride|C[NH+](C)CCCn1c2c(c3ccccc31)CCCC2=O|20|271.384|1.6948999999999996|26.44|2|1|0.4705882352941176|4|3|2|20|0|0.8998268890915103|0.3890992377221861|3.2661967670513565|-0.281824808407255|1|0|True|1|1
29169|9-[3-(dimethylamino)propyl]-3,4-dihydro-2H-carbazol-1-one|CN(C)CCCn1c2c(c3ccccc31)CCCC2=O|20|270.376|3.112000000000002|25.24|3|0|0.4705882352941176|4|3|2|20|0|0.8526332129509634|0.4022118344451649|2.273855066646499|-0.747211974743505|1|0|True|1|1
29170|dimethyl-[3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]azanium;chloride|Cc1ccc2c(c1)c1c(n2CCC[NH+](C)C)C(=O)CCC1|21|285.41100000000006|2.0033199999999995|26.44|2|1|0.5|4|3|2|21|0|0.9136025170577402|0.3971154634501898|3.3220144157385576|-0.4725843336642906|1|0|True|1|1
29171|9-[3-(dimethylamino)propyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one|Cc1ccc2c(c1)c1c(n2CCCN(C)C)C(=O)CCC1|21|284.403|3.420420000000002|25.24|3|0|0.5|4|3|2|21|0|0.8592687612067663|0.4091282314394804|2.36331141704234|-0.915810206365481|1|0|True|1|1
29172|dimethyl-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]azanium;chloride|C[NH+](C)CCCn1c2c(c3ccccc31)CCCC2|19|257.401|2.0546999999999995|9.37|1|1|0.5294117647058824|4|3|2|19|0|0.8585894630819337|0.253722546403616|3.1411320204475928|-0.5290649039800421|1|0|True|1|1
29173|N,N-dimethyl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-amine|CN(C)CCCn1c2c(c3ccccc31)CCCC2|19|256.393|3.4718000000000027|8.17|2|0|0.5294117647058824|4|3|2|19|0|0.8129120892476657|0.2462915466091493|2.1127051673007404|-1.0189461317024102|1|0|True|1|1
29174|diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc2c(c1)c1c(n2C)C(=O)CCC1|25|343.4470000000002|1.7788|52.74|4|1|0.5|6|3|2|25|0|0.8136878912904141|0.7335122189154736|3.4073850823304888|-0.2407915973370559|1|0|True|1|1
29176|diethyl-[3-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxypropyl]azanium;chloride|CC[NH+](CC)CCCOC(=O)c1ccc2c(c1)c1c(n2C)C(=O)CCC1|26|357.4740000000002|2.1689|52.74|4|1|0.5238095238095238|7|3|2|26|0|0.6103256648712253|0.7461626275696592|3.3903805958914788|-0.2147476435875537|1|0|True|1|1
29181|2-(1-benzothiophen-3-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCc1csc2ccccc12|14|206.334|1.5883000000000005|4.44|1|1|0.3333333333333333|3|2|2|14|0|0.7776483753295526|0.3584690277035987|3.386752124153677|-0.9665756847576498|1|0|False|1|1
29182|3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol|CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|21|627.9420000000002|2.793100000000001|95.5|3|3|0.25|4|1|1|21|0|0.4479102249993569|0.4174198756559365|2.881707722996272|-0.445810697060281|0|0|False|1|1
29184|2-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]guanidine|Cc1ccccc1C(OCCN=C(N)N)c1ccccc1|21|283.37499999999994|2.3744200000000006|73.63|2|2|0.2352941176470588|6|2|2|21|2|0.4854084387256993|0.5206158091759476|2.61150438365922|-0.0913140803052285|1|0|False|1|1
29186|2-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]guanidine|Cc1ccc(C(OCCN=C(N)N)c2ccccc2)cc1|21|283.375|2.3744200000000006|73.63|2|2|0.2352941176470588|6|2|2|21|2|0.4854084387256993|0.5206158091759476|2.5352697682746044|-0.0860733828001143|1|0|False|1|1
29188|2-benzhydryloxy-N'-hydroxyethanimidamide|NC(COC(c1ccccc1)c1ccccc1)=NO|19|256.305|2.5390000000000006|67.84|3|2|0.1333333333333333|5|2|2|19|0|0.3736772581782317|0.6121449350575714|2.102365866601442|-0.4123849719319789|1|0|False|1|1
29191|trimethyl-[3-methyl-2-(methylcarbamoyloxy)-6-propan-2-ylphenyl]azanium;iodide|CNC(=O)Oc1c(C)ccc(C(C)C)c1[N+](C)(C)C|19|265.377|3.0333200000000016|38.33|2|1|0.5333333333333333|3|1|1|19|0|0.8531022533182037|0.2890288244582538|2.957971706475851|-0.069758000470121|1|0|False|1|1
29192|trimethyl-[3-methyl-2-(methylcarbamoyloxy)-6-propan-2-ylphenyl]azanium|CNC(=O)Oc1c(C)ccc(C(C)C)c1[N+](C)(C)C|19|265.377|3.0333200000000016|38.33|2|1|0.5333333333333333|3|1|1|19|0|0.8531022533182037|0.2890288244582538|2.957971706475851|-0.069758000470121|1|0|False|1|1
29199|2-(diphenoxyphosphorylamino)ethyl-[10-[2-(diphenoxyphosphorylamino)ethyl-dimethylazaniumyl]decyl]-dimethylazanium;dibromide|C[N+](C)(CCCCCCCCCC[N+](C)(C)CCNP(=O)(Oc1ccccc1)Oc1ccccc1)CCNP(=O)(Oc1ccccc1)Oc1ccccc1|54|780.9280000000001|9.9714|95.12|6|2|0.4285714285714285|27|4|4|54|0|0.0351084639753443|0.4231470009505969|3.200554746966664|0.0350465612984296|0|1|False|1|1
29200|2-(diphenoxyphosphorylamino)ethyl-[10-[2-(diphenoxyphosphorylamino)ethyl-dimethylazaniumyl]decyl]-dimethylazanium|C[N+](C)(CCCCCCCCCC[N+](C)(C)CCNP(=O)(Oc1ccccc1)Oc1ccccc1)CCNP(=O)(Oc1ccccc1)Oc1ccccc1|54|780.9280000000001|9.9714|95.12|6|2|0.4285714285714285|27|4|4|54|0|0.0351084639753443|0.4231470009505969|3.200554746966664|0.0350465612984296|0|1|False|1|1
29201|2-(diphenoxyphosphorylamino)ethyl-[6-[2-(diphenoxyphosphorylamino)ethyl-dimethylazaniumyl]hexyl]-dimethylazanium;dibromide|C[N+](C)(CCCCCC[N+](C)(C)CCNP(=O)(Oc1ccccc1)Oc1ccccc1)CCNP(=O)(Oc1ccccc1)Oc1ccccc1|50|724.8200000000003|8.411000000000007|95.12|6|2|0.3684210526315789|23|4|4|50|0|0.0447723709237471|0.4689223551104958|3.1717298771024627|0.037850286202304|0|1|False|1|1
29202|2-(diphenoxyphosphorylamino)ethyl-[6-[2-(diphenoxyphosphorylamino)ethyl-dimethylazaniumyl]hexyl]-dimethylazanium|C[N+](C)(CCCCCC[N+](C)(C)CCNP(=O)(Oc1ccccc1)Oc1ccccc1)CCNP(=O)(Oc1ccccc1)Oc1ccccc1|50|724.8200000000003|8.411000000000007|95.12|6|2|0.3684210526315789|23|4|4|50|0|0.0447723709237471|0.4689223551104958|3.1717298771024627|0.037850286202304|0|1|False|1|1
29203|2-(diphenoxyphosphorylamino)ethyl-[8-[2-(diphenoxyphosphorylamino)ethyl-dimethylazaniumyl]octyl]-dimethylazanium;dibromide|C[N+](C)(CCCCCCCC[N+](C)(C)CCNP(=O)(Oc1ccccc1)Oc1ccccc1)CCNP(=O)(Oc1ccccc1)Oc1ccccc1|52|752.8740000000004|9.191200000000002|95.12|6|2|0.4|25|4|4|52|0|0.0393472057555804|0.4442476541372385|3.1842240742484966|0.0363945059637538|0|1|False|1|1
29204|2-(diphenoxyphosphorylamino)ethyl-[8-[2-(diphenoxyphosphorylamino)ethyl-dimethylazaniumyl]octyl]-dimethylazanium|C[N+](C)(CCCCCCCC[N+](C)(C)CCNP(=O)(Oc1ccccc1)Oc1ccccc1)CCNP(=O)(Oc1ccccc1)Oc1ccccc1|52|752.8740000000004|9.191200000000002|95.12|6|2|0.4|25|4|4|52|0|0.0393472057555804|0.4442476541372385|3.1842240742484966|0.0363945059637538|0|1|False|1|1
29205|6-amino-3-(4-aminophenyl)-2H-1,3-benzoxazin-4-one|Nc1ccc(N2COc3ccc(N)cc3C2=O)cc1|19|255.277|1.8477|81.57999999999998|4|2|0.0714285714285714|1|3|2|19|0|0.7617739756291299|0.5641632691949052|2.3174848409604145|-0.7116856797919|1|0|True|1|1
29206|6-chloro-2-methyl-3-phenyl-2H-1,3-benzoxazin-4-one|CC1Oc2ccc(Cl)cc2C(=O)N1c1ccccc1|19|273.719|3.725200000000002|29.54|2|0|0.1333333333333333|1|3|2|19|2|0.7923486331106733|0.2801156035403312|2.5875879118797727|-0.6043662210128|1|0|False|1|1
29207|3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one|O=C1c2ccccc2OCN1c1ccc([N+](=O)[O-])cc1|20|270.244|2.591500000000001|72.67999999999999|4|0|0.0714285714285714|2|3|2|20|0|0.6207041996755841|0.5149401003838557|2.144765188103989|-1.23798051299605|1|0|False|1|1
29208|3-(4-chlorophenyl)-2-methyl-2H-1,3-benzoxazin-4-one|CC1Oc2ccccc2C(=O)N1c1ccc(Cl)cc1|19|273.71899999999994|3.7252000000000014|29.54|2|0|0.1333333333333333|1|3|2|19|2|0.7923486331106732|0.2801156035403312|2.5764699631618253|-0.5430686387883581|1|0|False|1|1
29212|(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid|CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C(=O)O)CCCC21C|23|314.4250000000001|4.545100000000004|54.370000000000005|2|1|0.6|2|3|1|23|6|0.8712675598659227|0.3096583544197874|3.578913904886993|1.959857605807496|1|0|False|1|1
29214|2-(1-benzyl-5-methoxyindol-3-yl)ethylazanium;chloride|COc1ccc2c(c1)c(CC[NH3+])cn2Cc1ccccc1|21|281.379|2.4826|41.8|2|1|0.2222222222222222|5|3|3|21|0|0.766758258674361|0.501860987196793|2.43150389785966|-0.9986950352827187|1|0|False|1|1
29215|2-(1-benzyl-5-methoxyindol-3-yl)ethanamine|COc1ccc2c(c1)c(CCN)cn2Cc1ccccc1|21|280.371|3.1994000000000016|40.18|3|1|0.2222222222222222|5|3|3|21|0|0.7793551192020924|0.6120124419114186|1.903348034051339|-0.856669829360933|1|0|False|1|1
29216|1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea|CNC(=O)N(C)c1nc2ccccc2s1|15|221.28500000000005|2.0719000000000003|45.23|3|1|0.2|1|2|2|15|0|0.8008689197274829|0.4250277158528827|2.183803448474245|-2.2153247953465334|1|0|False|1|1
29224|3-(2,3,4,4a,9,9a-hexahydro-1H-acridin-10-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2ccccc2CC2CCCCC21|20|272.436|3.5596000000000023|6.48|2|0|0.6666666666666666|4|3|1|20|4|0.8266870537466934|0.1497619102948421|2.9189229438361703|-0.6214957094702698|1|0|False|1|1
29226|3-(2,3,4,4a,9,9a-hexahydro-1H-acridin-10-yl)-N-methylpropan-1-amine|CNCCCN1c2ccccc2CC2CCCCC21|19|258.40899999999993|3.2174000000000023|15.27|2|1|0.6470588235294118|4|3|1|19|4|0.8342675594987288|0.2456193824510806|2.950154746762731|-0.2707630962067579|1|0|False|1|1
29228|1,3,5-trichloro-2-nitrobenzene|O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl|12|226.446|3.5550000000000006|43.14|2|0|0.0|1|1|1|12|0|0.5426797710787036|0.207014343307187|2.2519892040877387|-1.2537577841255|1|0|False|1|1
29234|4-chloro-2-(oxan-2-ylmethylamino)-5-sulfamoylbenzoic acid|NS(=O)(=O)c1cc(C(=O)O)c(NCC2CCCCO2)cc1Cl|22|348.8080000000001|1.6666|118.72|5|3|0.4615384615384615|5|2|1|22|2|0.7442716405784962|0.4829701205511488|2.7925318127215|-1.1768166974531136|1|0|False|1|1
29238|N-(2-chloroprop-2-enylideneamino)-2,4-dinitroaniline|C=C(Cl)C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|18|270.632|2.653200000000001|110.67000000000002|6|1|0.0|5|1|1|18|0|0.5021028171487861|0.469200323272264|2.772132733684224|-1.588428222349667|1|0|False|1|1
29245|2-[2-(hydroxymethyl)phenyl]benzoic acid|O=C(O)c1ccccc1-c1ccccc1CO|17|228.247|2.5441000000000007|57.53|2|2|0.0714285714285714|3|2|2|17|0|0.8482985154312609|0.437279584125965|1.6457079279944011|-0.0247895368365411|1|0|False|1|1
29246|9-hydroperoxy-9-methylfluorene|CC1(OO)c2ccccc2-c2ccccc21|16|212.248|3.420100000000001|29.46|2|1|0.1428571428571428|1|3|2|16|0|0.579392515249753|0.3124721299225771|2.3262959669871286|0.7947376144013812|1|0|False|1|1
29247|2-[(2-ethoxy-2,2-diphenylacetyl)amino]ethyl-dimethylazanium;chloride|CCOC(C(=O)NCC[NH+](C)C)(c1ccccc1)c1ccccc1|24|327.44800000000004|1.2274000000000025|42.77|2|2|0.35|8|2|2|24|0|0.7657368157775974|0.4654126458283718|3.136501582270561|-0.3005603633636166|1|0|False|1|1
29248|N-[2-(dimethylamino)ethyl]-2-ethoxy-2,2-diphenylacetamide|CCOC(C(=O)NCCN(C)C)(c1ccccc1)c1ccccc1|24|326.44000000000005|2.6445000000000007|41.57|3|1|0.35|8|2|2|24|0|0.8107376474057439|0.5711091273443986|2.31332941032486|-0.7249763612366998|1|0|False|1|1
29249|4-dodecan-3-ylbenzenesulfonic acid|CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1|22|326.50200000000007|5.567600000000005|54.370000000000005|2|1|0.6666666666666666|11|1|1|22|2|0.4271552751962744|0.2735842671867343|2.4900387862397864|0.2105073538073|0|0|False|1|1
29253|2-[(10,10-dimethyl-9H-anthracen-9-yl)oxy]ethyl-dimethylazanium;4-hydroxy-4-oxobutanoate|C[NH+](C)CCOC1c2ccccc2C(C)(C)c2ccccc21|22|296.434|2.5764000000000014|13.670000000000002|1|1|0.4|4|3|2|22|0|0.9153663971687608|0.2928414945840606|3.348851148750032|0.4693464074671864|1|0|False|1|1
29254|2-[(10,10-dimethyl-9H-anthracen-9-yl)oxy]-N,N-dimethylethanamine|CN(C)CCOC1c2ccccc2C(C)(C)c2ccccc21|22|295.426|3.993500000000004|12.47|2|0|0.4|4|3|2|22|0|0.8452900253991282|0.2905025620351003|2.480034027161944|0.1283739263469136|1|0|False|1|1
29264|N,N-dimethyl-2-[(8-methyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)oxy]ethanamine|CN(C)CCOC12CCC(C)(c3ccccc31)c1ccccc12|23|307.437|3.9216000000000033|12.47|2|0|0.4285714285714285|4|5|2|23|0|0.8486148230119108|0.2941788684679751|3.631065006781478|0.3342538818622652|1|0|False|1|1
29265|hydroxy-dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium;chloride|C[N+](C)(O)CCOC12CCC(c3ccccc31)c1ccccc12|23|310.41700000000003|3.651500000000002|29.46|2|1|0.4|4|5|2|23|0|0.6897757953971724|0.4246040267260161|3.7946090627255353|0.9682912415772652|1|0|False|1|1
29266|hydroxy-dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyloxy)ethyl]azanium|C[N+](C)(O)CCOC12CCC(c3ccccc31)c1ccccc12|23|310.41700000000003|3.651500000000002|29.46|2|1|0.4|4|5|2|23|0|0.6897757953971724|0.4246040267260161|3.7946090627255353|0.9682912415772652|1|0|False|1|1
29268|N,N-dimethyl-4,6-diphenyl-1,3,5-triazin-2-amine|CN(C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1|21|276.343|3.271600000000001|41.91|4|0|0.1176470588235294|3|3|3|21|0|0.7359826095203662|0.5555843616328066|1.861721047922712|-0.8651032044677093|1|0|False|1|1
29270|3-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]quinolin-11-one|O=c1c2c([nH]c3cc(C(F)(F)F)ccc13)CCCCC2|20|281.277|3.815800000000002|32.86|1|1|0.4|0|3|2|20|0|0.7316248790815378|0.2766479813673209|2.3200976635233044|-0.760212935717945|1|0|False|1|1
29276|3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N,2-trimethylpropan-1-amine|CC(COc1c2c(nc3ccc(Cl)cc13)CCCCC2)CN(C)C|24|346.9020000000002|4.733600000000004|25.36|3|0|0.55|5|3|2|24|2|0.7314288625139285|0.4487662686078261|2.9457980921039457|-0.7776576750880531|1|0|False|1|1
29278|N,N-diethyl-2-[(3-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]ethanamine|CCN(CC)CCOc1c2c(nc3cc(OC)ccc13)CCCCC2|25|342.48300000000023|4.232900000000003|34.59|4|0|0.5714285714285714|7|3|2|25|0|0.7052832603235587|0.5622939131787115|2.357364697715104|-0.7605735578815518|1|0|False|1|1
29279|N,N-dimethyl-3-[(3-nitro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]propan-1-amine|CN(C)CCCOc1c2c(nc3cc([N+](=O)[O-])ccc13)CCCCC2|25|343.42700000000025|3.7424000000000026|68.5|5|0|0.5263157894736842|6|3|2|25|0|0.3457907933421779|0.680344272596007|2.4469567616370984|-0.9647563201685484|1|0|False|1|1
29281|N,N-dimethyl-3-[[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl]oxy]propan-1-amine|CN(C)CCCOc1c2c(nc3cc(C(F)(F)F)ccc13)CCCCC2|26|366.42700000000025|4.853000000000004|25.36|3|0|0.55|5|3|2|26|0|0.5585282199901535|0.4569620369949407|2.455186707588002|-0.906914174400954|1|0|False|1|1
29282|3-[(2,4-dichloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]-N,N-dimethylpropan-1-amine|CN(C)CCCOc1c2c(nc3c(Cl)cc(Cl)cc13)CCCCC2|24|367.3200000000002|5.1410000000000045|25.36|3|0|0.5263157894736842|5|3|2|24|0|0.5404314697236631|0.4568487471622902|2.506029184080516|-0.8566203043507002|0|0|False|1|1
29284|N,N-dimethyl-3-[(2,3,4-trimethoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)oxy]propan-1-amine|COc1cc2c(OCCCN(C)C)c3c(nc2c(OC)c1OC)CCCCC3|28|388.5080000000003|3.860000000000003|53.05000000000001|6|0|0.5909090909090909|8|3|2|28|0|0.5055875890228548|0.6105184984357639|2.5707175738739583|-0.1877026561795892|1|0|False|1|1
29285|N,N-dimethyl-2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylsulfanyl)ethanamine|CN(C)CCSc1c2c(nc3ccccc13)CCCCC2|21|300.4710000000002|4.157400000000004|16.130000000000003|3|0|0.5|4|3|2|21|0|0.6229319079874205|0.3788286743758622|2.3632378196755486|-1.1632492935895622|1|0|False|1|1
29287|N,N-diethyl-2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylsulfanyl)ethanamine|CCN(CC)CCSc1c2c(nc3ccccc13)CCCCC2|23|328.52500000000026|4.937600000000004|16.130000000000003|3|0|0.55|6|3|2|23|0|0.5518944043663506|0.4032951726406034|2.406451828082904|-1.239324869355078|1|0|False|1|1
29288|2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine|CN(C)CCSc1c2c(nc3ccc(Cl)cc13)CCCCC2|22|334.9160000000002|4.810800000000004|16.130000000000003|3|0|0.5|4|3|2|22|0|0.5892712089043931|0.392553229842065|2.4692244560878542|-1.3983185785073096|1|0|False|1|1
29290|2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine|CCN(CC)CCSc1c2c(nc3ccc(Cl)cc13)CCCCC2|24|362.97000000000025|5.591000000000005|16.130000000000003|3|0|0.55|6|3|2|24|0|0.4917712946318096|0.4160307199598185|2.5067284561639305|-1.45163523153945|0|0|False|1|1
29292|3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylpropan-1-amine|CN(C)CCCSc1c2c(nc3ccc(Cl)cc13)CCCCC2|23|348.9430000000002|5.200900000000004|16.130000000000003|3|0|0.5263157894736842|5|3|2|23|0|0.4193912548575433|0.407651955119446|2.4638551575892187|-1.3439349478904266|0|0|False|1|1
29294|2-[(3-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-diethylethanamine|CCN(CC)CCSc1c2c(nc3cc(Cl)ccc13)CCCCC2|24|362.97000000000025|5.591000000000005|16.130000000000003|3|0|0.55|6|3|2|24|0|0.4917712946318096|0.4160307199598185|2.5185699277358378|-1.4156466089977418|0|0|False|1|1
29295|dimethyl-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylazaniumyl)ethyl]azanium;dichloride|C[NH+](C)CC[NH2+]c1c2c(nc3ccccc13)CCCCC2|21|285.43500000000006|0.8431000000000006|33.94|1|2|0.5|4|3|2|21|0|0.8023023223309734|0.3482504207018823|3.8806400895368354|-0.423635315937038|1|0|False|1|1
29296|N',N'-dimethyl-N-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)ethane-1,2-diamine|CN(C)CCNc1c2c(nc3ccccc13)CCCCC2|21|283.41900000000004|3.4772000000000025|28.16|3|1|0.5|4|3|2|21|0|0.8708130141643454|0.4999052745102092|2.1816398373300245|-1.1099524392679907|1|0|False|1|1
29298|N',N'-dimethyl-N-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)propane-1,3-diamine|CN(C)CCCNc1c2c(nc3ccccc13)CCCCC2|22|297.4460000000001|3.867300000000003|28.16|3|1|0.5263157894736842|5|3|2|22|0|0.670602115974975|0.5208839455480982|2.190275761032911|-1.0527218934029454|1|0|False|1|1
29300|N-(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)-N',N'-dimethylpropane-1,3-diamine|CN(C)CCCNc1c2c(nc3ccc(Cl)cc13)CCCCC2|23|331.89100000000025|4.520700000000003|28.16|3|1|0.5263157894736842|5|3|2|23|0|0.6445826997556896|0.5402030464591298|2.2951838289178887|-1.2936031348866874|1|0|False|1|1
29302|N-(3-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)-N',N'-dimethylpropane-1,3-diamine|CN(C)CCCNc1c2c(nc3cc(Cl)ccc13)CCCCC2|23|331.89100000000025|4.520700000000003|28.16|3|1|0.5263157894736842|5|3|2|23|0|0.6445826997556896|0.5402030464591298|2.3115411715752323|-1.2448229685062526|1|0|False|1|1
29306|3-benzyl-1,4-dihydro-1,3,4-benzotriazepine-2,5-dione|O=C1NN(Cc2ccccc2)C(=O)Nc2ccccc21|20|267.288|2.3791|61.440000000000005|2|2|0.0666666666666666|2|3|2|20|0|0.8771762592600956|0.4265522507735915|2.252969906797274|-0.42008847687857|1|0|False|1|1
29308|(1-hydroxy-1-phenylpropan-2-yl)-(2-methylpropyl)azanium;chloride|CC(C)C[NH2+]C(C)C(O)c1ccccc1|15|208.325|1.3279|36.84|1|2|0.5384615384615384|5|1|1|15|4|0.7522761411713628|0.2401834785643578|3.843097257609003|0.1094039838563066|1|0|False|1|1
29309|2-(2-methylpropylamino)-1-phenylpropan-1-ol|CC(C)CNC(C)C(O)c1ccccc1|15|207.317|2.3541|32.26|2|2|0.5384615384615384|5|1|1|15|4|0.7765328889598545|0.2830331184889765|2.654941910517069|0.0784398630172799|1|0|False|1|1
29310|2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;chloride|CCCCC(CC)C[NH2+]C(C)C(O)c1ccccc1|19|264.433|2.888300000000002|36.84|1|2|0.6470588235294118|9|1|1|19|6|0.7067934091727802|0.2254777247229638|3.9152678574967608|0.3623800941741368|1|0|False|1|1
29311|2-(2-ethylhexylamino)-1-phenylpropan-1-ol|CCCCC(CC)CNC(C)C(O)c1ccccc1|19|263.425|3.914500000000003|32.26|2|2|0.6470588235294118|9|1|1|19|6|0.707633064094822|0.2625777274938649|3.035768002634642|0.3225869534728526|1|0|False|1|1
29312|(4-chlorophenyl)methyl-(3-hydroxy-3-phenylpropyl)azanium;chloride|OC(CC[NH2+]Cc1ccc(Cl)cc1)c1ccccc1|19|276.787|2.527100000000001|36.84|1|2|0.25|6|2|2|19|2|0.7818728968824127|0.37477938403944|3.217986979478841|-0.3388629937171106|1|0|False|1|1
29313|3-[(4-chlorophenyl)methylamino]-1-phenylpropan-1-ol|OC(CCNCc1ccc(Cl)cc1)c1ccccc1|19|275.779|3.553300000000002|32.26|2|2|0.25|6|2|2|19|2|0.7904095091827402|0.4374258302164753|2.137715091366953|-0.6480214753037422|1|0|False|1|1
29314|(3,4-dimethoxyphenyl)methyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;chloride|COc1ccc(C[NH2+]C(C)C(O)c2ccccc2)cc1OC|22|302.3940000000001|1.8892999999999995|55.3|3|2|0.3333333333333333|7|2|2|22|4|0.821026328622435|0.6202091935152977|3.3880540274933866|0.06654290126495|1|0|False|1|1
29315|2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylpropan-1-ol|COc1ccc(CNC(C)C(O)c2ccccc2)cc1OC|22|301.3860000000001|2.915500000000001|50.72|4|2|0.3333333333333333|7|2|2|22|4|0.825408838826745|0.7141501605104443|2.5271828116124926|-0.2291136011814772|1|0|False|1|1
29316|1,3-benzodioxol-5-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;chloride|CC([NH2+]Cc1ccc2c(c1)OCO2)C(O)c1ccccc1|21|286.351|1.6007999999999996|55.3|3|2|0.2941176470588235|5|3|2|21|4|0.8776027329576089|0.6027130582656688|3.5817719151133662|0.1225016193149143|1|0|False|1|1
29317|2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-ol|CC(NCc1ccc2c(c1)OCO2)C(O)c1ccccc1|21|285.343|2.6270000000000007|50.72|4|2|0.2941176470588235|5|3|2|21|4|0.886434757969349|0.6956591644001832|2.706788056349179|-0.1872337642003904|1|0|False|1|1
29318|(1-hydroxy-1-phenylpropan-2-yl)-(2-phenylpropyl)azanium;chloride|CC(C[NH2+]C(C)C(O)c1ccccc1)c1ccccc1|20|270.396|2.4756|36.84|1|2|0.3333333333333333|6|2|2|20|6|0.831069876378231|0.3721520430811578|3.607419912938656|0.04452718369838|1|0|False|1|1
29319|1-phenyl-2-(2-phenylpropylamino)propan-1-ol|CC(CNC(C)C(O)c1ccccc1)c1ccccc1|20|269.38800000000003|3.501800000000002|32.26|2|2|0.3333333333333333|6|2|2|20|6|0.8409276204553088|0.4345133269357433|2.788434487837442|-0.06763311862664|1|0|False|1|1
29329|N,N-dimethyl-2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanamine|CN(C)CCOCC12CCC(c3ccccc31)c1ccccc12|23|307.437|3.790000000000002|12.47|2|0|0.4285714285714285|5|5|2|23|0|0.7793311630440016|0.3013610648430453|3.3328261486247097|0.3655589177715262|1|0|False|1|1
29334|(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid|Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CC(=O)O)C(=O)O)cc3)ccc2n1|31|424.41700000000014|1.064|193.54999999999995|8|6|0.15|8|3|3|31|2|0.3043075228465149|0.2198288394561974|2.716930745899216|-0.6815278094711743|0|0|False|1|1
29341|N,N-dimethyl-3-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylsulfanyl)propan-1-amine|CN(C)CCCSc1c2c(nc3ccccc13)CCCCC2|22|314.4980000000002|4.547500000000004|16.130000000000003|3|0|0.5263157894736842|5|3|2|22|0|0.4575161962239372|0.3942044929531327|2.360116145648295|-1.117078647259082|1|0|False|1|1
29350|1,2-dichloro-4-(isothiocyanatomethyl)benzene|S=C=NCc1ccc(Cl)c(Cl)c1|12|218.108|3.5962000000000014|12.36|2|0|0.125|2|1|1|12|0|0.5452886307561079|0.1655797349713084|2.576654848121125|-0.7146853076505915|1|0|False|1|1
29356|2-chloro-4-heptylphenol|CCCCCCCc1ccc(O)c(Cl)c1|15|226.747|4.558500000000005|20.23|1|1|0.5384615384615384|6|1|1|15|0|0.7055200875952812|0.2181585042215655|1.724411140781941|0.2014760795797266|1|0|False|1|1
29359|4-chloro-2-heptylphenol|CCCCCCCc1cc(Cl)ccc1O|15|226.747|4.558500000000004|20.23|1|1|0.5384615384615384|6|1|1|15|0|0.7055200875952812|0.2181585042215655|1.7536067451775423|0.1119715548395799|1|0|False|1|1
29363|4,6-dichloro-N-(3,4-dichlorophenyl)-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(Nc2ccc(Cl)c(Cl)c2)n1|17|309.97100000000006|4.228800000000001|50.7|4|1|0.0|2|2|2|17|0|0.9016567213400382|0.608146863966099|2.131928447634337|-1.496165850879106|1|0|False|1|1
29364|4-[(2,3-dimethylphenyl)diazenyl]-N,N-dimethylaniline|Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1C|19|253.349|4.784840000000004|27.96|3|0|0.25|3|2|2|19|0|0.7229733791748933|0.3853180134375641|2.2507360262531098|-1.2659270573226793|1|0|True|1|1
29377|2-bromo-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one|CN1C(=O)CN2CCc3ccccc3C2c2cc(Br)ccc21|22|357.25100000000003|3.373000000000002|23.550000000000004|2|0|0.2777777777777778|0|4|2|22|2|0.721873010147546|0.2771919483986814|2.838164889644577|-0.5272987306101726|1|0|False|1|1
29378|5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine|CN1CCN2CCc3ccccc3C2c2ccccc21|20|264.372|3.0839000000000016|6.48|2|0|0.3333333333333333|0|4|2|20|2|0.7212588245608211|0.1639721439252715|2.552877536454212|-0.5022815744859848|1|0|False|1|1
29379|2-chloro-5,6,7,9,10,14b-hexahydroisoquinolino[2,1-d][1,4]benzodiazepine|Clc1ccc2c(c1)C1c3ccccc3CCN1CCN2|20|284.79|3.7130000000000014|15.27|2|1|0.2941176470588235|0|4|2|20|2|0.7932362547834244|0.2804541187295447|2.687445724198671|-0.8267988801548649|1|0|False|1|1
29380|2-chloro-5,10-dimethyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine|CC1CN2CCN(C)c3ccc(Cl)cc3C2c2ccccc21|22|312.84400000000005|4.298300000000004|6.48|2|0|0.3684210526315789|0|4|2|22|4|0.7154424284314684|0.1734695962040694|3.16228025932607|-0.6944245356360773|1|0|False|1|1
29386|2-[(3-acetamido-2,4,6-triiodophenyl)methyl-(carboxymethyl)amino]acetic acid;hydrate|CC(=O)Nc1c(I)cc(I)c(CN(CC(=O)O)CC(=O)O)c1I|23|657.9680000000002|2.43|106.94|4|3|0.3076923076923077|7|1|1|23|0|0.3894231054002031|0.4708100612178347|2.988105157589219|-0.6560248490720784|0|0|False|1|1
29387|2-[(3-acetamido-2,4,6-triiodophenyl)methyl-(carboxymethyl)amino]acetic acid|CC(=O)Nc1c(I)cc(I)c(CN(CC(=O)O)CC(=O)O)c1I|23|657.9680000000002|2.43|106.94|4|3|0.3076923076923077|7|1|1|23|0|0.3894231054002031|0.4708100612178347|2.988105157589219|-0.6560248490720784|0|0|False|1|1
29388|2-[(3-amino-2,4,6-triiodophenyl)methyl-(carboxymethyl)amino]acetic acid|Nc1c(I)cc(I)c(CN(CC(=O)O)CC(=O)O)c1I|20|615.9310000000003|2.0538000000000003|103.86|4|3|0.2727272727272727|6|1|1|20|0|0.3345760261789017|0.4948769931555902|3.0525356178766447|-0.502535294031335|0|0|False|1|1
29392|N-(1-adamantyl)benzamide|O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1|19|255.361|3.385200000000002|29.1|1|1|0.5882352941176471|2|5|1|19|0|0.86203180715077|0.2067674598701249|3.1688950484293343|-0.8107301056124736|1|0|False|1|1
29393|4-(dipropylamino)-3,5-dinitrobenzenesulfonamide|CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]|23|346.36500000000007|1.7768|149.68|7|1|0.5|8|1|1|23|0|0.5562701608192966|0.3916399878793083|2.589509003743064|-1.3168947723484046|1|0|False|1|1
29395|1-phenyl-3,3-bis(prop-2-enyl)indol-2-one|C=CCC1(CC=C)C(=O)N(c2ccccc2)c2ccccc21|22|289.37800000000004|4.754900000000004|20.31|1|0|0.15|5|3|2|22|0|0.7269973960161384|0.274432689451762|2.5183870934504924|-0.1017360613109091|1|0|False|1|1
29407|1-(4-ethoxyphenyl)pyrrole-2,5-dione|CCOc1ccc(N2C(=O)C=CC2=O)cc1|16|217.224|1.5147|46.61|3|0|0.1666666666666666|3|2|1|16|0|0.7208985033438771|0.2909342689668574|2.0240746291944856|-0.8489807152122373|1|0|False|1|1
29414|methyl(2,3,4,5,6-pentahydroxyhexyl)azanium;2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]butanoate|CCC(Oc1c(I)c(C(=O)NC)c(I)c(C(=O)NC)c1I)C(=O)[O-]|24|670.9870000000001|1.1269|107.56|5|2|0.3571428571428571|6|1|1|24|2|0.4418898571251373|0.5192059199784974|3.858543319078112|-0.3271950983080874|0|0|False|1|1
29415|2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]butanoic acid|CCC(Oc1c(I)c(C(=O)NC)c(I)c(C(=O)NC)c1I)C(=O)O|24|671.9950000000001|2.4616000000000007|104.73|4|3|0.3571428571428571|6|1|1|24|2|0.4036673799395271|0.4661997982997705|3.4505217309887817|-0.1151706527465458|0|0|False|1|1
29416|6-(methylamino)hexane-1,2,3,4,5-pentol;2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]hexanoic acid|CCCCC(Oc1c(I)c(C(=O)NC)c(I)c(C(=O)NC)c1I)C(=O)O|26|700.0490000000001|3.2418000000000005|104.73|4|3|0.4375|8|1|1|26|2|0.3620004477678097|0.4373234262019538|3.4456807504282683|0.0467595802629191|0|0|False|1|1
29417|2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]hexanoic acid|CCCCC(Oc1c(I)c(C(=O)NC)c(I)c(C(=O)NC)c1I)C(=O)O|26|700.0490000000001|3.2418000000000005|104.73|4|3|0.4375|8|1|1|26|2|0.3620004477678097|0.4373234262019538|3.4456807504282683|0.0467595802629191|0|0|False|1|1
29418|2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate;methyl(2,3,4,5,6-pentahydroxyhexyl)azanium|CCNC(=O)c1c(I)c(OC(CC)C(=O)[O-])c(I)c(C(=O)NCC)c1I|26|699.041|1.9071|107.56|5|2|0.4375|8|1|1|26|2|0.4040119662026776|0.4910271377458683|3.759750207441844|-0.4676134304307654|0|0|False|1|1
29419|2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid|CCNC(=O)c1c(I)c(OC(CC)C(=O)O)c(I)c(C(=O)NCC)c1I|26|700.049|3.2418000000000013|104.73|4|3|0.4375|8|1|1|26|2|0.3620004477678097|0.437323426201954|3.387730524183924|-0.2718985576047268|0|0|False|1|1
29423|2-acetamido-3,5-diiodobenzoic acid|CC(=O)Nc1c(I)cc(I)cc1C(=O)O|15|430.967|2.5524000000000004|66.4|2|2|0.1111111111111111|2|1|1|15|0|0.7084646786609566|0.3536768471691622|2.4852124087447454|-0.913226363129307|1|0|False|1|1
29424|3,5-diiodo-2-methoxybenzoic acid|COc1c(I)cc(I)cc1C(=O)O|13|403.9410000000001|2.6026000000000007|46.53|2|1|0.125|2|1|1|13|0|0.7719465768571989|0.3196119350861263|2.471561016977152|-0.3858433622834307|1|0|False|1|1
29427|1-cycloheptyl-3-phenylurea|O=C(Nc1ccccc1)NC1CCCCCC1|17|232.32699999999988|3.5309000000000026|41.13|1|2|0.5|2|2|1|17|0|0.7523805460576778|0.2229479713308901|1.5297638126097866|-1.3702007321010297|1|0|False|1|1
29432|N,N,N',N'-tetramethyl-1,1-diphenylmethanediamine|CN(C)C(c1ccccc1)(c1ccccc1)N(C)C|19|254.377|3.010900000000001|6.48|2|0|0.2941176470588235|4|2|2|19|0|0.7739060882906136|0.2067377892347296|2.31115543416664|-0.4274656026887841|1|0|False|1|1
29437|3-(1-benzylpyrrolidin-2-yl)-7-methyl-1H-indole|Cc1cccc2c(C3CCCN3Cc3ccccc3)c[nH]c12|22|290.41|4.813420000000004|19.03|1|1|0.3|3|4|3|22|2|0.7328830213494757|0.3287937875874726|2.5284176707096666|-0.6867891649540726|1|0|False|1|1
29439|3-(1-benzylpyrrolidin-2-yl)-5-bromo-1H-indole|Brc1ccc2[nH]cc(C3CCCN3Cc3ccccc3)c2c1|22|355.279|5.267500000000004|19.03|1|1|0.2631578947368421|3|4|3|22|2|0.6783582613781554|0.3506411447649531|2.4952337653842207|-0.7960216119777727|0|0|False|1|1
29440|3-(1-benzylpyrrolidin-1-ium-2-yl)-5-chloro-1H-indole;chloride|Clc1ccc2[nH]cc(C3CCC[NH+]3Cc3ccccc3)c2c1|22|311.836|3.7413000000000016|20.23|0|2|0.2631578947368421|3|4|3|22|4|0.7347728805905018|0.3101742885673178|3.976866632952444|-0.4084325829708182|1|0|False|1|1
29441|3-(1-benzylpyrrolidin-2-yl)-5-chloro-1H-indole|Clc1ccc2[nH]cc(C3CCCN3Cc3ccccc3)c2c1|22|310.828|5.158400000000003|19.03|1|1|0.2631578947368421|3|4|3|22|2|0.707801583455096|0.3357775569064564|2.443229741715582|-0.965354120081|0|0|False|1|1
29442|2-methyl-3-(1-methylpyrrolidin-2-yl)-1H-indole|Cc1[nH]c2ccccc2c1C1CCCN1C|16|214.31199999999995|3.2430200000000013|19.03|1|1|0.4285714285714285|1|3|2|16|2|0.7717711000985749|0.2368014093641046|2.6663930178395976|-0.0418966864500625|1|0|True|1|1
29443|3-(5,5-dimethylpyrrolidin-1-ium-2-yl)-1H-indole;chloride|CC1(C)CCC(c2c[nH]c3ccccc23)[NH2+]1|16|215.32|2.3448|32.4|0|2|0.4285714285714285|1|3|2|16|2|0.7317527027727205|0.2418316165290935|3.849682315498459|0.2364089938470062|1|0|False|1|1
29444|3-(5,5-dimethylpyrrolidin-2-yl)-1H-indole|CC1(C)CCC(c2c[nH]c3ccccc23)N1|16|214.312|3.3710000000000013|27.82|1|2|0.4285714285714285|1|3|2|16|2|0.7480663158536862|0.261055391813089|3.072205726869697|0.3192469963170062|1|0|False|1|1
29446|3-(1,4-dimethylpyrrolidin-2-yl)-1H-indole|CC1CC(c2c[nH]c3ccccc23)N(C)C1|16|214.312|3.180600000000002|19.03|1|1|0.4285714285714285|1|3|2|16|4|0.7721426387036718|0.2367092837713335|3.011851483555491|0.2408783393933563|1|0|False|1|1
29447|5-chloro-3-(1-methylpyrrolidin-2-yl)-1H-indole|CN1CCCC1c1c[nH]c2ccc(Cl)cc12|16|234.73|3.588000000000002|19.03|1|1|0.3846153846153846|1|3|2|16|2|0.7991713134587906|0.242179281873905|2.663115091418192|-0.4126489415333625|1|0|False|1|1
29448|3-(1-methylpyrrolidin-2-yl)-1H-indol-5-ol|CN1CCCC1c1c[nH]c2ccc(O)cc12|16|216.284|2.6402|39.260000000000005|2|2|0.3846153846153846|1|3|2|16|2|0.7688432455963896|0.3393716194320381|2.777523452622205|0.4761650610485125|1|0|False|1|1
29449|1-methyl-3-(1-methylpyrrolidin-2-yl)indole|CN1CCCC1c1cn(C)c2ccccc12|16|214.312|2.945000000000001|8.17|2|0|0.4285714285714285|1|3|2|16|2|0.7082762440020012|0.1920691474565153|2.601517767003477|-0.2898516356202376|1|0|False|1|1
29451|3-(5-methylpyrrolidin-2-yl)-1H-indole|CC1CCC(c2c[nH]c3ccccc23)N1|15|200.28500000000005|2.9809|27.82|1|2|0.3846153846153846|1|3|2|15|4|0.7273648867645622|0.2567834255978348|3.137608702261911|0.9632899168048068|1|0|False|1|1
29452|3-(1,5-dimethylpyrrolidin-2-yl)-1H-indole|CC1CCC(c2c[nH]c3ccccc23)N1C|16|214.312|3.323100000000002|19.03|1|1|0.4285714285714285|1|3|2|16|4|0.7711896438456849|0.2369115984214332|3.105686266164186|0.0715466390668812|1|0|False|1|1
29453|5-methyl-3-(1-methylpyrrolidin-2-yl)-1H-indole|Cc1ccc2[nH]cc(C3CCCN3C)c2c1|16|214.31199999999995|3.2430200000000022|19.03|1|1|0.4285714285714285|1|3|2|16|2|0.771771100098575|0.2368014093641046|2.6434294726890943|-0.2017268145196124|1|0|False|1|1
29454|7-methyl-3-(1-methylpyrrolidin-2-yl)-1H-indole|Cc1cccc2c(C3CCCN3C)c[nH]c12|16|214.312|3.2430200000000013|19.03|1|1|0.4285714285714285|1|3|2|16|2|0.771771100098575|0.2368014093641046|2.783489338909831|-0.0647969046332249|1|0|False|1|1
29456|3-(5-ethylpyrrolidin-2-yl)-1H-indole|CCC1CCC(c2c[nH]c3ccccc23)N1|16|214.312|3.3710000000000013|27.82|1|2|0.4285714285714285|2|3|2|16|4|0.7877884193261121|0.2803067153535562|3.210711456515001|0.8293356665525063|1|0|False|1|1
29457|3-(1-ethyl-5,5-dimethylpyrrolidin-2-yl)-1H-indole|CCN1C(c2c[nH]c3ccccc23)CCC1(C)C|18|242.366|4.103300000000003|19.03|1|1|0.5|2|3|2|18|2|0.8395734877970962|0.2627021883448148|3.153486822703128|0.1385261468508945|1|0|False|1|1
29458|3-(1,5,5-trimethylpyrrolidin-2-yl)-1H-indole|CN1C(c2c[nH]c3ccccc23)CCC1(C)C|17|228.339|3.7132000000000014|19.03|1|1|0.4666666666666667|1|3|2|17|2|0.7879530433511949|0.2407904507008013|3.0786706142983764|0.2093663867783589|1|0|False|1|1
29459|4-chloro-3-(1-methylpyrrolidin-2-yl)-1H-indole|CN1CCCC1c1c[nH]c2cccc(Cl)c12|16|234.73|3.5880000000000027|19.03|1|1|0.3846153846153846|1|3|2|16|2|0.7991713134587904|0.242179281873905|2.807837499444947|-0.2770639579673374|1|0|False|1|1
29460|5-bromo-3-(1-methylpyrrolidin-2-yl)-1H-indole|CN1CCCC1c1c[nH]c2ccc(Br)cc12|16|279.181|3.6971000000000025|19.03|1|1|0.3846153846153846|1|3|2|16|2|0.8429835138635631|0.2540539704558477|2.736599037906487|-0.1798167428914249|1|0|False|1|1
29462|3-(1-ethylpyrrolidin-2-yl)-1H-indole|CCN1CCCC1c1c[nH]c2ccccc12|16|214.312|3.3247000000000018|19.03|1|1|0.4285714285714285|2|3|2|16|2|0.8121260265116159|0.2543847253203359|2.5309127573969867|-0.2728591726770001|1|0|False|1|1
29464|3-(1,3-dimethylpyrrolidin-2-yl)-1H-indole|CC1CCN(C)C1c1c[nH]c2ccccc12|16|214.312|3.180600000000001|19.03|1|1|0.4285714285714285|1|3|2|16|4|0.7721426387036718|0.2367092837713335|3.0835384400772288|0.4554645089301312|1|0|False|1|1
29465|5-methoxy-3-(1-methylpyrrolidin-2-yl)-1H-indole|COc1ccc2[nH]cc(C3CCCN3C)c2c1|17|230.31099999999995|2.943200000000001|28.26|2|1|0.4285714285714285|2|3|2|17|2|0.8587931854629348|0.3374540682387446|2.6101062304679203|-0.029926356104047|1|0|False|1|1
29466|3-(1-benzylpyrrolidin-2-yl)-1H-indole|c1ccc(CN2CCCC2c2c[nH]c3ccccc23)cc1|21|276.38300000000004|4.5050000000000034|19.03|1|1|0.2631578947368421|3|4|3|21|2|0.7456800054438573|0.3238038063563681|2.330100537505375|-0.590467848184438|1|0|False|1|1
29470|benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium;dibromide|C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1|37|524.6900000000003|5.686100000000006|50.36|2|2|0.4|16|3|3|37|0|0.1437090310076832|0.4611822122226266|3.104339034605184|0.0418284049666|0|0|False|1|1
29471|benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-dimethylazanium|C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1|37|524.6900000000003|5.686100000000006|50.36|2|2|0.4|16|3|3|37|0|0.1437090310076832|0.4611822122226266|3.104339034605184|0.0418284049666|0|0|False|1|1
29472|benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium;dibromide|CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccc(C)cc1)Cc1ccccc1|42|594.8250000000003|7.554920000000008|50.36|2|2|0.4857142857142857|20|3|3|42|0|0.0805666240728452|0.434223110063717|3.3444338892427954|-0.0889466482709714|0|0|False|1|1
29473|benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-diethylazanium|CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccc(C)cc1)Cc1ccccc1|42|594.8250000000003|7.554920000000008|50.36|2|2|0.4857142857142857|20|3|3|42|0|0.0805666240728452|0.434223110063717|3.3444338892427954|-0.0889466482709714|0|0|False|1|1
29474|benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium;dibromide|CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1|41|580.7980000000003|7.246500000000007|50.36|2|2|0.4705882352941176|20|3|3|41|0|0.0840093781008164|0.4416455960180007|3.2824069129077325|-0.0149312638477999|0|0|False|1|1
29475|benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-phenoxyphosphoryl]amino]propyl]-diethylazanium|CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccccc1)Cc1ccccc1|41|580.7980000000003|7.246500000000007|50.36|2|2|0.4705882352941176|20|3|3|41|0|0.0840093781008164|0.4416455960180007|3.2824069129077325|-0.0149312638477999|0|0|False|1|1
29476|benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium;dibromide|CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)Cc1ccccc1|44|625.7950000000003|7.154700000000007|93.5|4|2|0.4705882352941176|21|3|3|44|0|0.0429343560164946|0.633693562532012|3.433680171737983|-0.252741998403359|0|0|False|1|1
29477|benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium|CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)Cc1ccccc1|44|625.7950000000003|7.154700000000007|93.5|4|2|0.4705882352941176|21|3|3|44|0|0.0429343560164946|0.633693562532012|3.433680171737983|-0.252741998403359|0|0|False|1|1
29478|3-[bis(2-chloroethyl)amino]-4-propan-2-ylbenzoic acid|CC(C)c1ccc(C(=O)O)cc1N(CCCl)CCCl|19|304.217|3.792200000000003|40.54|2|1|0.5|7|1|1|19|0|0.7791127429550444|0.3334357551074632|2.526483332664789|-0.2781108398727316|1|0|False|1|1
29479|3-[bis(2-chloroethyl)amino]-4-propylbenzoic acid|CCCc1ccc(C(=O)O)cc1N(CCCl)CCCl|19|304.217|3.6213000000000015|40.54|2|1|0.5|8|1|1|19|0|0.7457225166201051|0.3221809295137114|2.456596280802623|-0.2321224719137947|1|0|False|1|1
29480|benzyl-(1-benzylcyclohexyl)-dimethylazanium;bromide|C[N+](C)(Cc1ccccc1)C1(Cc2ccccc2)CCCCC1|23|308.48900000000015|5.208600000000005|0.0|0|0|0.4545454545454545|5|3|2|23|0|0.665259563596023|0.3338537215652504|2.6732775456489204|0.1498994749234782|0|0|False|1|1
29481|benzyl-(1-benzylcyclohexyl)-dimethylazanium|C[N+](C)(Cc1ccccc1)C1(Cc2ccccc2)CCCCC1|23|308.48900000000015|5.208600000000005|0.0|0|0|0.4545454545454545|5|3|2|23|0|0.665259563596023|0.3338537215652504|2.6732775456489204|0.1498994749234782|0|0|False|1|1
29487|N-(4-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide|COc1ccc(C=CC(=O)Nc2ccc(O)cc2)cc1|20|269.3|3.0527000000000006|58.56|3|2|0.0625|4|2|2|20|0|0.6621904515312154|0.5952546164825633|1.6882502083469042|-0.36412650204579|1|0|False|1|1
29490|2-chloro-5-[2-(dimethylamino)ethyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one|CN(C)CCN1C(=O)c2ccccc2S(=O)(=O)c2cc(Cl)ccc21|24|364.8540000000001|2.694600000000001|57.690000000000005|4|0|0.2352941176470588|3|3|2|24|0|0.8398177403499629|0.594229625112161|2.400024412381626|-1.6038206734485752|1|0|False|1|1
29496|1-[(3-methylpiperidin-1-yl)methyl]benzotriazole|CC1CCCN(Cn2nnc3ccccc32)C1|17|230.31500000000003|2.1207000000000003|33.95|4|0|0.5384615384615384|2|3|2|17|2|0.7921555611161809|0.4171723138705505|2.53703549891376|-2.2201296512344832|1|0|False|1|1
29497|1-[(4-methylpiperidin-1-ium-1-yl)methyl]benzotriazole;chloride|CC1CC[NH+](Cn2nnc3ccccc32)CC1|17|231.323|0.7035999999999998|35.150000000000006|3|1|0.5384615384615384|2|3|2|17|0|0.8256682792005475|0.4207452084316244|3.654951812609787|-1.3868117918074878|1|0|False|1|1
29498|1-[(4-methylpiperidin-1-yl)methyl]benzotriazole|CC1CCN(Cn2nnc3ccccc32)CC1|17|230.315|2.1207000000000003|33.95|4|0|0.5384615384615384|2|3|2|17|0|0.7921555611161808|0.4171723138705505|2.0497865818405554|-2.266373591532548|1|0|False|1|1
29499|3-[(2-methylpiperidin-1-yl)methyl]-1H-indole|CC1CCCCN1Cc1c[nH]c2ccccc12|17|228.33900000000008|3.542300000000002|19.03|1|1|0.4666666666666667|2|3|2|17|2|0.8326161497399552|0.2583703566854179|2.3794247296829933|-0.8876865186705603|1|0|False|1|1
29500|3-[(3-methylpiperidin-1-yl)methyl]-1H-indole|CC1CCCN(Cc2c[nH]c3ccccc23)C1|17|228.339|3.3998000000000017|19.03|1|1|0.4666666666666667|2|3|2|17|2|0.8343507926754214|0.2581945483837163|2.3230791912214546|-0.9490859768311368|1|0|False|1|1
29501|1-(pyrrolidin-1-ium-1-ylmethyl)benzotriazole;chloride|c1ccc2c(c1)nnn2C[NH+]1CCCC1|15|203.26899999999995|0.0674999999999994|35.15|3|1|0.4545454545454545|2|3|2|15|0|0.7492491941233618|0.4028703581530244|3.788637734188532|-1.62196954335448|1|0|False|1|1
29502|1-(pyrrolidin-1-ylmethyl)benzotriazole|c1ccc2c(c1)nnn2CN1CCCC1|15|202.261|1.4845999999999997|33.95|4|0|0.4545454545454545|2|3|2|15|0|0.7394382640246453|0.4010339388243261|1.9582346572654536|-2.498025443477014|1|0|False|1|1
29503|6,7-dimethoxy-2-N,2-N-dimethylquinazoline-2,4-diamine|COc1cc2nc(N(C)C)nc(N)c2cc1OC|18|248.286|1.2952|73.5|6|1|0.3333333333333333|3|2|2|18|0|0.882061500606059|0.6152309602856955|2.1912151120201706|-0.5879740441627278|1|0|False|1|1
29525|carboxymethyl-[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium;chloride|COc1ccc(C(=O)CC[NH+](C)CC(=O)O)cc1|18|252.29|-0.1326999999999989|68.04|3|2|0.3846153846153846|7|1|1|18|2|0.6632053858681336|0.4122777501524162|3.491856958449736|-0.0922345958403777|1|0|False|1|1
29526|2-[[3-(4-methoxyphenyl)-3-oxopropyl]-methylamino]acetic acid|COc1ccc(C(=O)CCN(C)CC(=O)O)cc1|18|251.282|1.2843999999999998|66.84|4|1|0.3846153846153846|7|1|1|18|0|0.7394340707801332|0.4866194799431261|1.843631438550784|-0.7656140517682665|1|0|False|1|1
29528|N-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)benzamide|O=C(Nc1ccc(O)c(=O)cc1)c1ccccc1|18|241.246|2.0047|66.4|3|2|0.0|2|2|2|18|0|0.8446862648770195|0.5113284022787761|1.5833267382091094|-0.538683244875|1|0|False|1|1
29534|2-iodo-N-(4-methoxyphenyl)acetamide|COc1ccc(NC(=O)CI)cc1|13|291.088|2.0687|38.33|2|1|0.2222222222222222|3|1|1|13|0|0.683651548092986|0.294076076069362|1.7138359038549815|-1.1383476961486|1|0|False|1|1
29535|[3-(2,4-dimethylbenzoyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium;chloride|Cc1ccc(C(=O)c2coc3ccc(O)c(C[NH+](C)C)c23)c(C)c1|24|324.4000000000001|2.630740000000001|54.88|3|2|0.25|4|3|3|24|0|0.7255280205299658|0.6820143177753084|3.255687349444564|-0.0484487948999208|1|0|True|1|1
29536|[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethylphenyl)methanone|Cc1ccc(C(=O)c2coc3ccc(O)c(CN(C)C)c23)c(C)c1|24|323.39200000000005|4.047840000000003|53.68|4|1|0.25|4|3|3|24|0|0.7360692387218967|0.783572718257519|2.491228608185823|-0.3445189512008792|1|0|True|1|1
29540|N-phenyl-N-thiophen-2-ylacetamide|CC(=O)N(c1ccccc1)c1cccs1|15|217.293|3.4327000000000023|20.31|2|0|0.0833333333333333|2|2|2|15|0|0.7542776704818615|0.2601735559939051|2.195496625065097|-1.3382874883504534|1|0|False|1|1
29541|5-phenyl-7-(trifluoromethoxy)-2,3-dihydro-1H-1,4-benzodiazepine|FC(F)(F)Oc1ccc2c(c1)C(c1ccccc1)=NCCN2|22|306.2870000000001|3.848100000000003|33.62|3|1|0.1875|2|3|2|22|0|0.9141170410812592|0.4702426486579411|2.3715255549889545|-0.469219235396241|1|0|True|1|1
29542|6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine|Cc1ccc(-c2nc(N)nc(N)n2)cc1|15|201.23300000000003|1.01142|90.71|5|2|0.1|1|2|2|15|0|0.7181183339324674|0.5387038457310213|1.929334217705016|-1.2091901330510395|1|0|False|1|1
29546|1-(4-butoxy-2-hydroxyphenyl)hexan-1-one|CCCCCC(=O)c1ccc(OCCCC)cc1O|19|264.36499999999995|4.334100000000005|46.53|3|1|0.5625|9|1|1|19|0|0.5329983708393103|0.3494398166273899|1.8827470567320663|0.0568938394372737|1|0|False|1|1
29547|[5-chloro-2-[3-(dimethylamino)propylamino]phenyl]-(2-fluorophenyl)methanone|CN(C)CCCNc1ccc(Cl)cc1C(=O)c1ccccc1F|23|334.822|4.073700000000003|32.34|3|1|0.2777777777777778|7|2|2|23|0|0.6115598197427201|0.5632019206941465|1.9963974652815253|-1.7373205141271657|1|0|True|1|1
29554|N-fluoranthen-3-ylacetamide|CC(=O)Nc1ccc2c3c(cccc13)-c1ccccc1-2|20|259.308|4.445600000000002|29.1|1|1|0.0555555555555555|1|4|3|20|0|0.5374596108439823|0.3011770913919229|1.8486693762932944|-0.7483816458969299|1|0|False|1|1
29557|3-(5-ethyl-1-methylpyrrolidin-2-yl)-1H-indole|CCC1CCC(c2c[nH]c3ccccc23)N1C|17|228.339|3.7132000000000014|19.03|1|1|0.4666666666666667|2|3|2|17|4|0.8297931204353916|0.2585473521756232|3.190448601719272|0.0195126676124176|1|0|False|1|1
29563|benzyl-dodecyl-bis(2-hydroxyethyl)azanium;chloride|CCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1|26|364.5940000000001|4.908900000000005|40.46|2|2|0.7391304347826086|17|1|1|26|0|0.3045188956987533|0.2657233132131949|2.5152467202328914|0.2662388255476962|1|0|False|1|1
29564|benzyl-dodecyl-bis(2-hydroxyethyl)azanium|CCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1|26|364.5940000000001|4.908900000000005|40.46|2|2|0.7391304347826086|17|1|1|26|0|0.3045188956987533|0.2657233132131949|2.5152467202328914|0.2662388255476962|1|0|False|1|1
29569|N'-acetyl-8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide|CC(=O)NNC(=O)N1Cc2cc(Cl)ccc2Oc2ccccc21|23|331.75900000000007|3.213000000000002|70.67|3|2|0.125|0|3|2|23|0|0.7281309406683476|0.5119460969190659|2.431424980074425|-1.1968439559339652|1|0|False|1|1
29577|6,7-dimethyl-5-(2-methylhexan-2-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline|CCCCC(C)(C)C1c2cc3c(cc2CC(C)N1C)OCO3|22|303.446|4.549200000000004|21.700000000000003|3|0|0.6842105263157895|4|3|1|22|4|0.8142725760035523|0.2868175136872831|3.6380884740621537|0.6143888962342774|1|0|False|1|1
29578|2-[(1-methylpiperidin-2-yl)methoxy]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene|CN1CCCCC1COC1c2ccccc2C=Cc2ncccc21|24|320.43600000000004|4.155700000000004|25.36|3|0|0.3809523809523809|3|4|2|24|4|0.8490763984557873|0.4046227675591407|3.4619998284014253|0.1060722054720166|1|0|False|1|1
29585|dimethyl-[3-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propyl]azanium;2,4,6-trinitrophenolate|C[NH+](C)CCCn1c(=O)oc2ccc(C(F)(F)F)cc21|20|289.27700000000004|1.1479|39.58|3|1|0.4615384615384615|4|2|2|20|0|0.9168651003715254|0.530876422866723|3.3478440005196424|-1.2962210442257898|1|0|False|1|1
29586|3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one|CN(C)CCCn1c(=O)oc2ccc(C(F)(F)F)cc21|20|288.269|2.5650000000000004|38.38|4|0|0.4615384615384615|4|2|2|20|0|0.8675818474810665|0.5245148535279178|2.3003722056478484|-1.7616082105620403|1|0|False|1|1
29588|N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline;iodide|CN(C)c1ccc(-c2sc3c([n+]2C)CCCC3)cc1|19|273.4249999999999|3.184400000000002|7.12|2|0|0.4375|2|3|2|19|0|0.7623161733518089|0.2049415748456328|2.885989969165543|-0.7311800361651578|1|0|True|1|1
29589|N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline|CN(C)c1ccc(-c2sc3c([n+]2C)CCCC3)cc1|19|273.4249999999999|3.184400000000002|7.12|2|0|0.4375|2|3|2|19|0|0.7623161733518089|0.2049415748456328|2.885989969165543|-0.7311800361651578|1|0|True|1|1
29590|[[4-(dimethylamino)phenyl]-methylsulfanylmethylidene]-dimethylazanium;iodide|CSC(c1ccc(N(C)C)cc1)=[N+](C)C|15|223.365|2.1343000000000005|6.25|2|0|0.4166666666666667|2|1|1|15|0|0.4303469796283296|0.1111796062573534|2.939527349573148|-0.9073738473991932|1|0|False|1|1
29591|[[4-(dimethylamino)phenyl]-methylsulfanylmethylidene]-dimethylazanium|CSC(c1ccc(N(C)C)cc1)=[N+](C)C|15|223.365|2.1343000000000005|6.25|2|0|0.4166666666666667|2|1|1|15|0|0.4303469796283296|0.1111796062573534|2.939527349573148|-0.9073738473991932|1|0|False|1|1
29594|(2-hydroxyphenyl)-(4-methylphenyl)methanone|Cc1ccc(C(=O)c2ccccc2O)cc1|16|212.248|2.931620000000001|37.3|2|1|0.0714285714285714|2|2|2|16|0|0.7769533037268398|0.3544918145048286|1.4768592445790991|-0.387578760247175|1|0|False|1|1
29598|2-[fluoro(methyl)phosphoryl]oxyethyl-dimethyl-phenylazanium|C[N+](C)(CCOP(C)(=O)F)c1ccccc1|16|246.242|3.0625000000000018|26.3|2|0|0.4545454545454545|5|1|1|16|2|0.5892399713383261|0.234096854676462|3.611602530167512|0.3184998525473874|1|0|False|1|1
29611|4-[(3,5-dimethyl-1-oxidopyridin-1-ium-4-yl)diazenyl]-N,N-dimethylaniline|Cc1c[n+]([O-])cc(C)c1N=Nc1ccc(N(C)C)cc1|20|270.336|3.4182400000000017|54.9|4|0|0.2666666666666666|3|2|2|20|0|0.4872443045633969|0.537376080833596|3.0672299212655645|-0.9092864702269248|1|0|True|1|1
29612|2-[4-[[(3,4-diethoxybenzoyl)amino]methyl]phenoxy]ethyl-methylazanium;chloride|CCOc1ccc(C(=O)NCc2ccc(OCC[NH2+]C)cc2)cc1OCC|27|373.4730000000001|1.986|73.4|4|2|0.3809523809523809|11|2|2|27|0|0.5909898745146974|0.5979640590658394|2.4973533344653944|-1.0420590402542558|1|0|False|1|1
29623|4-[(2,5-dimethyl-1-oxidopyridin-1-ium-4-yl)diazenyl]-N,N-dimethylaniline|Cc1c[n+]([O-])c(C)cc1N=Nc1ccc(N(C)C)cc1|20|270.336|3.4182400000000017|54.9|4|0|0.2666666666666666|3|2|2|20|0|0.4872443045633969|0.537376080833596|2.9796391520347942|-0.92213303881106|1|0|True|1|1
29630|2-(2-benzyl-4-ethoxycarbonyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium;iodide|CCOC(=O)c1c(C)nn(Cc2ccccc2)c1OCC[N+](C)(C)C|25|346.4510000000002|2.501520000000001|53.35|5|0|0.4736842105263157|8|2|2|25|0|0.5443226358914579|0.6250618276333517|2.529605751226809|-0.8537822041451361|1|0|False|1|1
29631|2-(2-benzyl-4-ethoxycarbonyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium|CCOC(=O)c1c(C)nn(Cc2ccccc2)c1OCC[N+](C)(C)C|25|346.4510000000002|2.501520000000001|53.35|5|0|0.4736842105263157|8|2|2|25|0|0.5443226358914579|0.6250618276333517|2.529605751226809|-0.8537822041451361|1|0|False|1|1
29632|(4S)-1-(furan-3-yl)-4,8-dimethylnonane-1,6-dione|CC(C)CC(=O)CC(C)CCC(=O)c1ccoc1|18|250.338|3.8839000000000032|47.28|3|0|0.6|8|1|1|18|2|0.6575926806266573|0.3256831408571623|3.0807222645721843|1.161017585356917|1|0|False|1|1
29642|diethyl-[2-oxo-2-(3-phenylmethoxyanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1cccc(OCc2ccccc2)c1|23|313.421|2.128799999999999|42.77|2|2|0.3157894736842105|8|2|2|23|0|0.7838922320124319|0.4662671201802868|2.705890122624183|-1.0744765717975568|1|0|False|1|1
29643|2-(diethylamino)-N-(3-phenylmethoxyphenyl)acetamide|CCN(CC)CC(=O)Nc1cccc(OCc2ccccc2)c1|23|312.413|3.5459000000000023|41.57000000000001|3|1|0.3157894736842105|8|2|2|23|0|0.810323532731053|0.5665471299537158|1.7170565561906148|-1.6896867205895134|1|0|False|1|1
29646|disodium;5-hydroxy-6-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonate|O=S(=O)([O-])OCCS(=O)(=O)c1cccc(N=Nc2ccc3c(S(=O)(=O)[O-])cccc3c2O)c1|33|514.5150000000002|2.1154|202.72|12|1|0.1111111111111111|8|3|3|33|0|0.2632362992574611|0.3300096340866127|3.4149425838596583|-0.8311357630733881|0|0|True|1|1
29647|5-hydroxy-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid|O=S(=O)(O)OCCS(=O)(=O)c1cccc(N=Nc2ccc3c(S(=O)(=O)O)cccc3c2O)c1|33|516.5310000000002|2.8006|197.06|10|3|0.1111111111111111|8|3|3|33|0|0.2954559362889526|0.3565096336725337|2.9385548915519664|-0.5536886328171455|0|0|True|1|1
29650|2-[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]aniline|Nc1ccccc1-c1nnc(-c2ccccc2N)o1|19|252.277|2.568|90.96|5|2|0.0|2|3|3|19|0|0.6838015432008446|0.688203609513366|2.059717195272769|-0.6079934102238053|1|0|False|1|1
29652|2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine|CN(C)CCOC1Cc2ccc(Cl)cc2Sc2ccccc21|22|333.88400000000007|4.666600000000004|12.47|3|0|0.3333333333333333|4|3|2|22|2|0.8066087487595284|0.3706661013242516|2.966118735798423|-0.5237294036247684|1|0|False|1|1
29659|3-chloro-1-(4-methylpiperazin-1-yl)-6-nitroisoquinoline|CN1CCN(c2nc(Cl)cc3cc([N+](=O)[O-])ccc23)CC1|21|306.7530000000001|2.5482000000000005|62.510000000000005|5|0|0.3571428571428571|2|3|2|21|0|0.4845673975430896|0.5459519450197373|2.3091870363382974|-1.5061781878374814|1|0|False|1|1
29660|tetracyclo[7.6.2.05,17.012,16]heptadeca-1,3,5,7,9,12,14,16-octaene|C1=Cc2cccc3c2=c2c(cccc2=C1)CC=3|17|216.283|2.1174800000000005|0.0|0|0|0.0588235294117647|0|4|2|17|0|0.6325179222348535|0.2280163594359149|3.3282068533337696|0.7894393775931001|1|0|False|1|1
29665|2-(4-bromophenyl)-1-(diaminomethylidene)guanidine|NC(N)=NC(N)=Nc1ccc(Br)cc1|14|256.107|0.6687000000000005|102.78|1|3|0.0|1|1|1|14|0|0.5077603953551535|0.2007172648607284|2.540146172736673|-0.637391156669257|0|0|False|1|1
29669|2-(2-chlorophenyl)-1-(diaminomethylidene)guanidine|NC(N)=NC(N)=Nc1ccccc1Cl|14|211.656|0.559600000000001|102.78|1|3|0.0|1|1|1|14|0|0.4671390671354536|0.1911642582416618|2.540539695003879|-0.8691313065209715|0|0|False|1|1
29671|1-(diaminomethylidene)-2-(4-ethoxyphenyl)guanidine|CCOc1ccc(N=C(N)N=C(N)N)cc1|16|221.264|0.3049000000000003|112.01|2|3|0.2|3|1|1|16|0|0.5031115776326338|0.2616008166372616|2.358476097725955|-0.7663593786718998|0|0|False|1|1
29676|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NC2CCCC3CN(C)CCC32)cc(OC)c1OC|26|362.4700000000001|2.5626000000000007|60.03|5|1|0.65|5|3|1|26|6|0.8723282268816929|0.5645295713276197|3.198114029616393|0.0331711629419615|1|0|False|1|1
29681|2-(5-butanoyloxy-1H-indol-3-yl)ethylazanium;acetate|CCCC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1|18|247.318|1.6577999999999995|69.73|2|2|0.3571428571428571|5|2|2|18|0|0.6228375453641354|0.4894729701063793|2.809935787982866|-0.1338362191439667|1|0|False|1|1
29683|2-[5-(4-azaniumylbenzoyl)oxy-1H-indol-3-yl]ethylazanium;dichloride|[NH3+]CCc1c[nH]c2ccc(OC(=O)c3ccc([NH3+])cc3)cc12|22|297.358|1.0449|97.37|2|3|0.1176470588235294|4|3|3|22|0|0.4952775229771349|0.4870456438419649|3.2633914890548885|-0.268490679705959|0|0|False|1|1
29685|2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium;acetate|[NH3+]CCc1c[nH]c2ccc(OC(=O)c3ccncc3)cc12|21|282.323|1.5664999999999996|82.61999999999999|3|2|0.125|4|3|3|21|0|0.5625561838381335|0.6684995696497338|2.685487756623848|-0.5018558124885286|1|0|False|1|1
29698|5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-amine|Cn1c([N+](=O)[O-])cnc1-c1nnc(N)s1|15|226.221|0.4289999999999998|112.76|8|1|0.1666666666666666|2|2|2|15|0|0.5863697225936367|0.4029434652539978|3.0000903420684564|-1.8582788229665668|1|0|False|1|1
29699|2-(3-chloro-4-prop-2-enoxyphenyl)-N-hydroxyacetamide|C=CCOc1ccc(CC(=O)NO)cc1Cl|16|241.674|1.9527|58.56|3|2|0.1818181818181818|5|1|1|16|0|0.4706847306126343|0.4137962792369696|2.156079943879801|-0.8322600498602252|1|0|False|1|1
29700|2-benzoyloxyethyl(carbamimidoyl)azanium;nitrate|N=C(N)[NH2+]CCOC(=O)c1ccccc1|15|208.241|-0.69973|92.78|3|3|0.2|4|1|1|15|0|0.264227904488955|0.3388649416638071|3.006986964957764|-0.1988216276468533|1|0|False|1|1
29711|2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)-N,N-dimethylethanamine|CN(C)CCC1Oc2ccccc2Nc2ccccc21|20|268.36|3.815400000000002|24.5|3|1|0.2941176470588235|3|3|2|20|2|0.915631043878157|0.452529940955146|2.8144849140561536|-0.2349960802711599|1|0|False|1|1
29712|6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium|CCC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1|17|233.291|1.2676999999999996|69.73|2|2|0.3076923076923077|4|2|2|17|0|0.6163871143330915|0.4669546403877327|2.863286774148248|-0.2135667918316058|1|0|False|1|1
29714|2-(5-acetyloxy-1H-indol-3-yl)ethylazanium;6-hydroxy-6-oxohexanoate|CC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1|16|219.264|0.8775999999999999|69.73|2|2|0.25|3|2|2|16|0|0.5939131339356994|0.4328511506705436|2.832945398425254|0.0696689547981625|1|0|False|1|1
29720|diethyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1ccc(OCc2ccccc2)cc1|23|313.421|2.128799999999999|42.77|2|2|0.3157894736842105|8|2|2|23|0|0.7838922320124319|0.4662671201802868|2.649527884861945|-0.9020617888935998|1|0|False|1|1
29721|2-(diethylamino)-N-(4-phenylmethoxyphenyl)acetamide|CCN(CC)CC(=O)Nc1ccc(OCc2ccccc2)cc1|23|312.413|3.5459000000000023|41.57000000000001|3|1|0.3157894736842105|8|2|2|23|0|0.810323532731053|0.5665471299537158|1.6606943184283782|-1.5172719376855568|1|0|False|1|1
29725|N-(8-ethoxyquinolin-5-yl)-2-(propan-2-ylamino)acetamide|CCOc1ccc(NC(=O)CNC(C)C)c2cccnc12|21|287.363|2.5700000000000003|63.25|4|2|0.375|6|2|2|21|0|0.8568565776150069|0.735229429950447|2.011414937250944|-1.7030543467181058|1|0|False|1|1
29730|2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|OC1(CCCN2CCCCC2)c2ccccc2CCc2ccccc21|25|335.4910000000001|4.287200000000004|23.47|2|1|0.4782608695652174|4|4|2|25|0|0.9009538959185242|0.4142117663020411|2.303765789191196|-0.170207550447888|1|0|False|1|1
29732|5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one|CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl|22|345.226|4.217000000000004|57.26|5|0|0.4666666666666667|3|2|2|22|0|0.8358648826521239|0.6086783500527646|2.6825947099719016|-1.1974330484519546|1|0|False|1|1
29733|1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride|O=C(CCCN1CCC(O)CC1)c1ccc(F)cc1|19|265.328|2.2453000000000003|40.540000000000006|3|1|0.5333333333333333|5|2|1|19|0|0.8300860151001621|0.3851161686315417|1.8642130460886184|-0.9981488294698264|1|0|False|1|1
29734|1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one|O=C(CCCN1CCC(O)CC1)c1ccc(F)cc1|19|265.328|2.2453000000000003|40.540000000000006|3|1|0.5333333333333333|5|2|1|19|0|0.8300860151001621|0.3851161686315417|1.8642130460886184|-0.9981488294698264|1|0|False|1|1
29735|1-(4,7-dihydroxy-2,3-dimethyl-1-benzofuran-6-yl)ethanone|CC(=O)c1cc(O)c2c(C)c(C)oc2c1O|16|220.224|2.663440000000001|70.67|4|2|0.25|1|2|2|16|0|0.572158690904666|0.5487639902931455|2.682037486337343|0.75884266672265|1|0|False|1|1
29736|5-ethyl-2,3-dimethyl-1-benzofuran-4,7-diol|CCc1cc(O)c2oc(C)c(C)c2c1O|15|206.241|3.0232400000000017|53.60000000000001|3|2|0.3333333333333333|1|2|2|15|0|0.7049680705239831|0.4469473641814854|2.7059219649577635|1.0486700400807734|1|0|False|1|1
29737|5-ethyl-4,7-dimethoxy-2,3-dimethyl-1-benzofuran|CCc1cc(OC)c2oc(C)c(C)c2c1OC|17|234.295|3.629240000000002|31.6|3|0|0.4285714285714285|3|2|2|17|0|0.8123049827536516|0.3878767211455415|2.4369033711382144|0.3964977836295824|1|0|False|1|1
29738|1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene|CSc1ccc(C(c2ccc(SC)cc2)C(Cl)(Cl)Cl)cc1|21|377.789|6.632500000000003|0.0|2|0|0.25|4|2|2|21|0|0.4328061751904937|0.4591515034896677|2.494658209291586|-0.5036019733688046|0|0|False|1|1
29742|5,6-dichloro-2-(trifluoromethyl)-1H-benzimidazol-4-ol|Oc1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12|16|271.025|3.5941|48.91|2|2|0.125|0|2|2|16|0|0.7686685687804383|0.3670374321742745|2.870974848974706|-0.7602919147018312|1|0|False|1|1
29745|3-(2-chlorophenothiazin-10-yl)propyl-trimethylazanium;chloride|C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21|22|333.9080000000001|5.039000000000004|3.24|2|0|0.3333333333333333|4|3|2|22|0|0.7210765950114317|0.4449212831815101|2.445715664879065|-0.8576229252116317|0|0|False|1|1
29748|bis[2-(3,4-dimethoxyphenyl)ethyl]azanium;chloride|COc1ccc(CC[NH2+]CCc2ccc(OC)c(OC)c2)cc1OC|25|346.4470000000001|2.0695999999999994|53.53|4|1|0.4|10|2|2|25|0|0.6693601603944234|0.5680139908228055|2.6827255590368804|0.0114948058364559|1|0|False|1|1
29749|2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]ethanamine|COc1ccc(CCNCCc2ccc(OC)c(OC)c2)cc1OC|25|345.4390000000001|3.095800000000001|48.95|5|1|0.4|10|2|2|25|0|0.6707200086089509|0.5821247858013108|1.8075140747465248|-0.088826307830584|1|0|False|1|1
29750|3-[2-(1H-indol-5-yloxy)-2-oxoethyl]hexylazanium;acetate|CCCC(CC[NH3+])CC(=O)Oc1ccc2[nH]ccc2c1|20|275.37200000000007|2.5117000000000003|69.72999999999999|2|2|0.4375|7|2|2|20|2|0.6018621363166773|0.5142628192886607|3.472677165905938|0.1573775392614749|1|0|False|1|1
29752|2-(5-heptanoyloxy-1H-indol-3-yl)ethylazanium;acetate|CCCCCCC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1|21|289.399|2.828099999999999|69.73|2|2|0.4705882352941176|8|2|2|21|0|0.4455039063495713|0.5064315453183151|2.678240543509093|-0.0131311610746381|1|0|False|1|1
29754|3-acetamido-5-formamido-2,4,6-triiodobenzoic acid|CC(=O)Nc1c(I)c(NC=O)c(I)c(C(=O)O)c1I|19|599.8880000000001|2.7253|95.5|3|3|0.1|4|1|1|19|0|0.3665709353377834|0.4287878286917528|3.1346486295527747|-0.1229743620101526|0|0|False|1|1
29755|3-acetamido-2,4,6-triiodo-5-(propanoylamino)benzoic acid|CCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|21|627.9420000000002|3.5055000000000014|95.5|3|3|0.25|4|1|1|21|0|0.4457582463031026|0.4194157121367101|2.778233364021913|-0.515371087748281|0|0|False|1|1
29756|3-acetamido-5-(butanoylamino)-2,4,6-triiodobenzoic acid|CCCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|22|641.969|3.8956000000000017|95.5|3|3|0.3076923076923077|5|1|1|22|0|0.4255537061178119|0.423864835756663|2.739437527227244|-0.4259372077295863|0|0|False|1|1
29761|2-[2-hydroxyethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]ethanol|OCCN(CCO)CCCc1ccc(COc2ccccc2)cc1|24|329.44|2.4848|52.93000000000001|4|2|0.4|11|2|2|24|0|0.6649526037352264|0.5501522791857848|1.925956320473535|-0.7492819642239791|1|0|False|1|1
29770|2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-diethylazanium;chloride|CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1|31|646.3270000000002|5.519100000000005|43.88|3|1|0.4|11|3|3|31|0|0.2207591575088739|0.4940201333892077|3.498277178403458|0.0283284792459387|0|0|False|1|1
29780|2-[5-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-3,4-bis(furan-2-yl)thiophene-2-carbonyl]oxyethyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCOC(=O)c1sc(C(=O)OCC[N+](C)(CC)CC)c(-c2ccco2)c1-c1ccco1|37|532.7030000000004|5.554500000000006|78.88000000000001|7|0|0.5|14|3|3|37|0|0.1999676808009296|0.497054059593443|3.490553628712304|-0.304064559785846|0|0|False|1|1
29781|2-[5-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-3,4-bis(furan-2-yl)thiophene-2-carbonyl]oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)c1sc(C(=O)OCC[N+](C)(CC)CC)c(-c2ccco2)c1-c1ccco1|37|532.7030000000004|5.554500000000006|78.88000000000001|7|0|0.5|14|3|3|37|0|0.1999676808009296|0.497054059593443|3.490553628712304|-0.304064559785846|0|0|False|1|1
29782|2-[4-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-2,3-diphenylbenzoyl]oxyethyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCOC(=O)c1ccc(C(=O)OCC[N+](C)(CC)CC)c(-c2ccccc2)c1-c1ccccc1|40|546.7520000000004|6.307000000000008|52.60000000000001|4|0|0.4117647058823529|14|3|3|40|0|0.1757371603373637|0.5428969909722972|2.912156022505769|-0.0212654484811975|0|0|False|1|1
29783|2-[4-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-2,3-diphenylbenzoyl]oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)c1ccc(C(=O)OCC[N+](C)(CC)CC)c(-c2ccccc2)c1-c1ccccc1|40|546.7520000000004|6.307000000000008|52.60000000000001|4|0|0.4117647058823529|14|3|3|40|0|0.1757371603373637|0.5428969909722972|2.912156022505769|-0.0212654484811975|0|0|False|1|1
29784|2-[5-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-3,4-diphenylthiophene-2-carbonyl]oxyethyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCOC(=O)c1sc(C(=O)OCC[N+](C)(CC)CC)c(-c2ccccc2)c1-c1ccccc1|39|552.7810000000004|6.368500000000007|52.60000000000001|5|0|0.4375|14|3|3|39|0|0.1723138338134804|0.5608600366400733|3.089128156704588|-0.1235886396671666|0|0|False|1|1
29785|2-[5-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-3,4-diphenylthiophene-2-carbonyl]oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)c1sc(C(=O)OCC[N+](C)(CC)CC)c(-c2ccccc2)c1-c1ccccc1|39|552.7810000000004|6.368500000000007|52.60000000000001|5|0|0.4375|14|3|3|39|0|0.1723138338134804|0.5608600366400733|3.089128156704588|-0.1235886396671666|0|0|False|1|1
29789|2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium;chloride|c1ccc2c(c1)sc1c(CC3=NCC[NH2+]3)cccc12|19|267.37699999999995|2.5725|28.97|2|1|0.1875|2|4|3|19|0|0.7392782151122769|0.3869092522031828|3.440293477937473|-0.7773904678276999|1|0|False|1|1
29790|2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazole|c1ccc2c(c1)sc1c(CC3=NCCN3)cccc12|19|266.369|3.598700000000002|24.39|3|1|0.1875|2|4|3|19|0|0.7527447789219699|0.4587415362125595|2.5734416560751256|-0.7796187661859629|1|0|False|1|1
29791|N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine;chloride|CCN(CC)CCn1c(CC[NH+]2CCOCC2)nc2cc([N+](=O)[O-])ccc21|27|376.4810000000001|0.7439000000000024|77.87|6|1|0.631578947368421|9|3|2|27|0|0.5160380356970263|0.6470038501454082|3.550783104695164|-1.8305084434316223|1|0|False|1|1
29792|N,N-diethyl-2-[2-(2-morpholin-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine|CCN(CC)CCn1c(CCN2CCOCC2)nc2cc([N+](=O)[O-])ccc21|27|375.47300000000007|2.1610000000000005|76.67|7|0|0.631578947368421|9|3|2|27|0|0.4937644328051051|0.4951776900072475|2.430832455344514|-2.2642545871799187|1|0|False|1|1
29793|diethyl-[2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethyl]azanium;chloride|CC[NH+](CC)CCn1c(CCN2CCCC2)nc2cc([N+](=O)[O-])ccc21|26|360.482|1.5075000000000005|68.64|5|1|0.631578947368421|9|3|2|26|0|0.5436105010727786|0.6902231674153604|3.250095809629981|-1.6801392746986117|1|0|False|1|1
29794|N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine|CCN(CC)CCn1c(CCN2CCCC2)nc2cc([N+](=O)[O-])ccc21|26|359.47400000000005|2.9246000000000008|67.44|6|0|0.631578947368421|9|3|2|26|0|0.5086018440806191|0.5503815065231171|2.36418894892312|-2.158109969891689|1|0|False|1|1
29795|dimethyl-[3-[2-(2-morpholin-4-ylethyl)-5-nitrobenzimidazol-1-yl]propyl]azanium;chloride|C[NH+](C)CCCn1c(CCN2CCOCC2)nc2cc([N+](=O)[O-])ccc21|26|362.45400000000006|0.3538000000000014|77.87|6|1|0.6111111111111112|8|3|2|26|0|0.5417289038154317|0.7127710575645784|3.1361007992349688|-1.8462316395308385|1|0|False|1|1
29796|N,N-dimethyl-3-[2-(2-morpholin-4-ylethyl)-5-nitrobenzimidazol-1-yl]propan-1-amine|CN(C)CCCn1c(CCN2CCOCC2)nc2cc([N+](=O)[O-])ccc21|26|361.446|1.7709000000000004|76.67|7|0|0.6111111111111112|8|3|2|26|0|0.5267998475545232|0.5470406485945793|2.371729489463661|-2.2042217674818003|1|0|False|1|1
29797|dimethyl-[3-[5-nitro-2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]propyl]azanium;chloride|C[NH+](C)CCCn1c(CCN2CCCCC2)nc2cc([N+](=O)[O-])ccc21|26|360.482|1.5075000000000005|68.64|5|1|0.631578947368421|8|3|2|26|0|0.5722717194066211|0.7764489646712304|3.074827826261997|-1.666382210466419|1|0|False|1|1
29798|N,N-dimethyl-3-[5-nitro-2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]propan-1-amine|CN(C)CCCn1c(CCN2CCCCC2)nc2cc([N+](=O)[O-])ccc21|26|359.47400000000005|2.9246000000000008|67.44|6|0|0.631578947368421|8|3|2|26|0|0.5354172725343052|0.6191376515429264|2.310456516490687|-2.024372338417381|1|0|False|1|1
29799|3-(2-benzyl-5-nitrobenzimidazol-1-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCn1c(Cc2ccccc2)nc2cc([N+](=O)[O-])ccc21|25|339.4190000000001|2.0699|65.4|4|1|0.3157894736842105|7|3|3|25|0|0.5292961746775553|0.8387955284798336|2.9194967399686256|-1.436471191141032|1|0|False|1|1
29800|3-(2-benzyl-5-nitrobenzimidazol-1-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCn1c(Cc2ccccc2)nc2cc([N+](=O)[O-])ccc21|25|338.4110000000001|3.4870000000000028|64.2|5|0|0.3157894736842105|7|3|3|25|0|0.488539013400628|0.7363572256978382|2.1228280509112043|-1.808780924210032|1|0|False|1|1
29801|dimethyl-[3-[2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]propyl]azanium;chloride|C[NH+](C)CCCn1c(CCN2CCCC2)nc2ccccc21|22|301.458|1.2092000000000007|25.5|3|1|0.6111111111111112|7|3|2|22|0|0.8316042955484032|0.499119647712838|2.939123357186755|-1.4326665412885455|1|0|False|1|1
29802|N,N-dimethyl-3-[2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]propan-1-amine|CN(C)CCCn1c(CCN2CCCC2)nc2ccccc21|22|300.45|2.6263000000000005|24.3|4|0|0.6111111111111112|7|3|2|22|0|0.7854495670936164|0.4914029658557577|2.0553190302636803|-1.8557457834124087|1|0|False|1|1
29803|3-(2-benzylbenzimidazol-1-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCn1c(Cc2ccccc2)nc2ccccc21|22|294.4220000000001|2.1617|22.26|2|1|0.3157894736842105|6|3|3|22|0|0.7393378724170577|0.4394649168415968|2.739719270648294|-1.0666630899588587|1|0|False|1|1
29804|3-(2-benzylbenzimidazol-1-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCn1c(Cc2ccccc2)nc2ccccc21|22|293.41400000000004|3.578800000000002|21.06|3|0|0.3157894736842105|6|3|3|22|0|0.6924494639888139|0.4513644427887599|1.8559149437252191|-1.489742332082723|1|0|False|1|1
29805|dimethyl-[2-[2-(2-morpholin-4-ylethyl)benzimidazol-1-yl]propyl]azanium;chloride|CC(C[NH+](C)C)n1c(CCN2CCOCC2)nc2ccccc21|23|317.457|0.6165000000000025|34.730000000000004|4|1|0.6111111111111112|6|3|2|23|2|0.8480416820549189|0.6274465677437205|3.519481305431654|-1.5387208374031915|1|0|False|1|1
29806|N,N-dimethyl-2-[2-(2-morpholin-4-ylethyl)benzimidazol-1-yl]propan-1-amine|CC(CN(C)C)n1c(CCN2CCOCC2)nc2ccccc21|23|316.449|2.0336000000000003|33.53|5|0|0.6111111111111112|6|3|2|23|2|0.8164758961497797|0.5556290924368014|2.8139295571799057|-1.870172926524713|1|0|False|1|1
29807|dimethyl-[2-[2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]propyl]azanium;chloride|CC(C[NH+](C)C)n1c(CCN2CCCCC2)nc2ccccc21|23|315.485|1.7702000000000009|25.5|3|1|0.631578947368421|6|3|2|23|2|0.8789346469219025|0.5131265320802546|3.4507813054316525|-1.3354127871564565|1|0|False|1|1
29808|N,N-dimethyl-2-[2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]propan-1-amine|CC(CN(C)C)n1c(CCN2CCCCC2)nc2ccccc21|23|314.477|3.1873000000000014|24.3|4|0|0.631578947368421|6|3|2|23|2|0.8182477024708658|0.5020803974936329|2.745229557179906|-1.6668648762779783|1|0|False|1|1
29809|diethyl-[2-[2-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethyl]azanium;chloride|CC[NH+](CC)CCn1c(CCN2CCOCC2)nc2ccccc21|24|331.484|0.8357000000000019|34.730000000000004|4|1|0.631578947368421|8|3|2|24|0|0.7783131195515155|0.6171506233841618|3.138966430363644|-1.5520121540024128|1|0|False|1|1
29810|N,N-diethyl-2-[2-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanamine|CCN(CC)CCn1c(CCN2CCOCC2)nc2ccccc21|24|330.476|2.2528000000000006|33.53|5|0|0.631578947368421|8|3|2|24|0|0.7433170729810242|0.5455119150984952|2.2024363204735344|-2.0698137404615795|1|0|False|1|1
29812|2-chloro-N-(2-chloroethyl)-N-[3-(furan-2-yl)prop-2-enylideneamino]ethanamine|ClCCN(CCCl)N=CC=Cc1ccco1|16|261.15200000000004|3.058200000000002|28.74|3|0|0.3636363636363636|7|1|1|16|0|0.4285030807685663|0.2992038028338653|3.332652488726257|-0.6551732636389813|1|0|True|1|1
29813|2-chloro-N-(2-chloroethyl)-N-[(5-nitrofuran-2-yl)methylideneamino]ethanamine|O=[N+]([O-])c1ccc(C=NN(CCCl)CCCl)o1|17|280.111|2.3013000000000003|71.88|5|0|0.4444444444444444|7|1|1|17|0|0.3323064108239484|0.446377029267609|3.229495387077872|-1.1710256997228177|1|0|False|1|1
29815|2-chloro-N-(2-chloroethyl)-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]ethanamine|O=[N+]([O-])c1ccc(C=CC=NN(CCCl)CCCl)o1|19|306.149|2.966400000000001|71.88|5|0|0.3636363636363636|8|1|1|19|0|0.320236947185511|0.4468826871339872|3.405134284598537|-0.9219878721877952|1|0|True|1|1
29817|3-(3-methoxyphenyl)-3-methyl-1-(2-phenylethyl)azetidine|COc1cccc(C2(C)CN(CCc3ccccc3)C2)c1|21|281.399|3.5112000000000023|12.47|2|0|0.3684210526315789|5|3|2|21|0|0.8313078449468813|0.2927526126428386|2.0318259281244764|-0.2999496453943238|1|0|False|1|1
29818|3-ethyl-3-(3-methoxyphenyl)-1-methylazetidine|CCC1(c2cccc(OC)c2)CN(C)C1|15|205.301|2.2884|12.47|2|0|0.5384615384615384|3|2|1|15|0|0.7503881563514635|0.1751892813151846|2.284331993100352|-0.1106039513468266|1|0|False|1|1
29819|3-(3-methoxyphenyl)-3-propylazetidine|CCCC1(c2cccc(OC)c2)CNC1|15|205.301|2.3363000000000005|21.26|2|1|0.5384615384615384|4|2|1|15|0|0.81428525610865|0.2472605514351627|2.372925426496224|-0.0006454499158933|1|0|False|1|1
29820|3-(3-methoxyphenyl)-1-(2-phenylethyl)-3-propylazetidine|CCCC1(c2cccc(OC)c2)CN(CCc2ccccc2)C1|23|309.453|4.291400000000004|12.47|2|0|0.4285714285714285|7|3|2|23|0|0.756225920807848|0.3042779194435054|2.129648863882924|-0.2829124917578174|1|0|False|1|1
29821|3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine|CCCC1(c2cccc(OC)c2)CN(CCc2ccc([N+](=O)[O-])cc2)C1|26|354.45000000000005|4.199600000000004|55.61|4|0|0.4285714285714285|8|3|2|26|0|0.5265330058422958|0.6192533506523517|2.323862576924144|-0.6540761312330269|1|0|False|1|1
29822|1-[3-(3-methoxyphenyl)-3-propylazetidin-1-yl]propan-1-one|CCCC1(c2cccc(OC)c2)CN(C(=O)CC)C1|19|261.36499999999995|2.9853000000000014|29.54|2|0|0.5625|5|2|1|19|0|0.8151980291066594|0.244321012484715|2.3177007186724463|-0.3739432755517|1|0|False|1|1
29823|3-(3-methoxyphenyl)-3-propylazetidine-1-carboxamide|CCCC1(c2cccc(OC)c2)CN(C(N)=O)C1|18|248.326|2.1274|55.56|2|1|0.5|4|2|1|18|0|0.8870313902196477|0.3250071841691798|2.390616681878885|-0.2956298393879888|1|0|False|1|1
29824|3-(3-methoxyphenyl)-1-methyl-3-pentylazetidine|CCCCCC1(c2cccc(OC)c2)CN(C)C1|18|247.38199999999995|3.458700000000002|12.47|2|0|0.625|6|2|1|18|0|0.7138136009579152|0.2014268141761587|2.258809887530377|0.1417094120234777|1|0|False|1|1
29832|2,4,6-tributoxy-1,3,5-triazine|CCCCOc1nc(OCCCC)nc(OCCCC)n1|21|297.399|3.4083000000000023|66.36|6|0|0.8|12|1|1|21|0|0.5507675231271684|0.3160863789296682|2.237440842090221|-0.3758875083756524|1|0|False|1|1
29847|N-(2-bromo-4,5-dichlorophenyl)-2-chloroacetamide|O=C(CCl)Nc1cc(Cl)c(Cl)cc1Br|14|317.397|3.9332|29.1|1|1|0.125|2|1|1|14|0|0.6496586990387908|0.2209438556441202|2.128022789434341|-1.7048705691995711|1|0|False|1|1
29848|2-iodo-N-(2,4,5-trichlorophenyl)acetamide|O=C(CI)Nc1cc(Cl)c(Cl)cc1Cl|14|364.39700000000016|4.020300000000001|29.1|1|1|0.125|2|1|1|14|0|0.4793598960404299|0.23148409298226|2.171611978623531|-1.5529568562212144|1|0|False|1|1
29851|2-[(3,4-dimethoxyphenyl)methyl]guanidine|COc1ccc(CN=C(N)N)cc1OC|15|209.249|0.4772|82.86|3|2|0.3|4|1|1|15|0|0.5577038471773296|0.3890433213265705|1.9460029124249305|0.3046002240889933|1|0|False|1|1
29855|4-[(4-amino-3-propan-2-ylphenyl)methyl]-2-propan-2-ylaniline|CC(C)c1cc(Cc2ccc(N)c(C(C)C)c2)ccc1N|21|282.43100000000004|4.688600000000003|52.04|2|2|0.3684210526315789|4|2|2|21|0|0.7993133271684246|0.4826468132855901|2.284440381565773|0.1039859030427761|1|0|True|1|1
29856|2-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C)N(Cc1ccccc1)CC2|22|297.3980000000001|3.823100000000003|21.700000000000003|3|0|0.3684210526315789|4|3|2|22|2|0.8560021759000997|0.4019272475978581|2.349894559974248|-0.2119153470406318|1|0|False|1|1
29857|2-bromo-N-[(4-chlorophenyl)methyl]-N-ethylethanamine|CCN(CCBr)Cc1ccc(Cl)cc1|14|276.605|3.556800000000002|3.24|1|0|0.4545454545454545|5|1|1|14|0|0.7434694029904741|0.2527977623734873|1.9739184555146227|-1.5572124039463713|1|0|False|1|1
29859|6-bromo-3H-1,3-benzoxazol-2-one|O=c1[nH]c2ccc(Br)cc2o1|11|214.018|1.8836|46.0|2|1|0.0|0|2|2|11|0|0.7270885626341016|0.3301646612872466|2.3071621228977257|-0.7848576354707274|1|0|False|1|1
29863|3-(3-chloro-4-methoxyphenyl)-1,1-dimethylurea|COc1ccc(NC(=O)N(C)C)cc1Cl|15|228.679|2.4421|41.57|2|1|0.3|2|1|1|15|0|0.8449387331326265|0.2611296165534775|1.7348981188039172|-1.7772005597233669|1|0|False|1|1
29869|[7-(dimethylazaniumyl)-4-[2-(2-phenylethyl)phenyl]heptyl]-dimethylazanium;dichloride|C[NH+](C)CCCC(CCC[NH+](C)C)c1ccccc1CCc1ccccc1|27|368.60900000000015|2.4048000000000025|8.88|0|2|0.52|12|2|2|27|0|0.5692770439183616|0.1955212695702171|3.704094193606253|0.4624740117882925|1|0|False|1|1
29870|N,N,N',N'-tetramethyl-4-[2-(2-phenylethyl)phenyl]heptane-1,7-diamine|CN(C)CCCC(CCCN(C)C)c1ccccc1CCc1ccccc1|27|366.5930000000001|5.239000000000006|6.48|2|0|0.52|12|2|2|27|0|0.5067711422148985|0.1780117227184377|2.2623787090907683|0.1448362075636741|0|0|False|1|1
29879|1-chloro-4-(phenoxymethyl)benzene|Clc1ccc(COc2ccccc2)cc1|15|218.683|3.919000000000002|9.23|1|0|0.0769230769230769|3|2|2|15|0|0.7589532326114423|0.1956775660639405|1.2120922097130062|-1.0295391591728065|1|0|False|1|1
29880|5-(1,2-dibromo-2-phenylethyl)-5-methyl-3-(morpholin-4-ylmethyl)imidazolidine-2,4-dione|CC1(C(Br)C(Br)c2ccccc2)NC(=O)N(CN2CCOCC2)C1=O|25|475.1810000000003|2.486300000000001|61.88|4|1|0.5294117647058824|5|3|1|25|6|0.5256697992082199|0.5815746164332526|3.749820235158216|-1.008162534804712|1|0|False|1|1
29883|2-(dibenzothiophene-4-carbonylamino)ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)c1cccc2c1sc1ccccc12|23|327.47300000000007|2.7090000000000014|33.54|2|2|0.3157894736842105|6|3|3|23|0|0.7170069648084038|0.5100503055528106|3.147972640106701|-1.0133213208441567|1|0|False|1|1
29884|N-[2-(diethylamino)ethyl]dibenzothiophene-4-carboxamide|CCN(CC)CCNC(=O)c1cccc2c1sc1ccccc12|23|326.4650000000001|4.126100000000003|32.34|3|1|0.3157894736842105|6|3|3|23|0|0.7386343051859479|0.6155819186756104|2.137270542204604|-1.5850104269824177|1|0|False|1|1
29886|dibenzothiophene-4-carboxylic acid|O=C(O)c1cccc2c1sc1ccccc12|16|228.272|3.7527000000000017|37.3|2|1|0.0|1|3|3|16|0|0.688275151485385|0.3706377045883638|1.8866926225055245|-0.8851143427565374|1|0|False|1|1
29889|2-[3-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]phenanthro[9,10-c]thiophene-1-carbonyl]oxyethyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCOC(=O)c1sc(C(=O)OCC[N+](C)(CC)CC)c2c3ccccc3c3ccccc3c12|39|550.7650000000003|6.494100000000008|52.60000000000001|5|0|0.4375|12|4|4|39|0|0.1148884436258022|0.4973678166140775|3.2740949880383905|-0.0933035345859051|0|1|False|1|1
29890|2-[3-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]phenanthro[9,10-c]thiophene-1-carbonyl]oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)c1sc(C(=O)OCC[N+](C)(CC)CC)c2c3ccccc3c3ccccc3c12|39|550.7650000000003|6.494100000000008|52.60000000000001|5|0|0.4375|12|4|4|39|0|0.1148884436258022|0.4973678166140775|3.2740949880383905|-0.0933035345859051|0|1|False|1|1
29891|2-[4-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-2,5-diphenylfuran-3-carbonyl]oxyethyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCOC(=O)c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)OCC[N+](C)(CC)CC|39|536.7130000000003|5.900000000000006|65.74|5|0|0.4375|14|3|3|39|0|0.189600531006277|0.5907611453374515|3.0812256866975307|0.0734730217080564|0|0|False|1|1
29892|2-[4-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-2,5-diphenylfuran-3-carbonyl]oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)OCC[N+](C)(CC)CC|39|536.7130000000003|5.900000000000006|65.74|5|0|0.4375|14|3|3|39|0|0.189600531006277|0.5907611453374515|3.0812256866975307|0.0734730217080564|0|0|False|1|1
29893|2-[[(4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine|NC(N)=NN=C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1|23|324.28099999999995|2.870300000000001|76.76|2|2|0.0666666666666666|3|2|2|23|0|0.3940951969973873|0.5019525848267113|2.288003509237571|-0.9343287094504608|1|0|False|1|1
29895|5-chloro-3-[(dimethylamino)methyl]-1,3-benzoxazol-2-one|CN(C)Cn1c(=O)oc2ccc(Cl)cc21|15|226.663|1.767|38.38|4|0|0.3|2|2|2|15|0|0.783493972483605|0.4260598529713668|2.4539034752767126|-1.7151884083313198|1|0|False|1|1
29896|4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid|CCC(C(=O)O)c1ccc(-c2ccccc2)cc1|18|240.302|3.931800000000002|37.3|1|1|0.1875|4|2|2|18|2|0.8786652552116517|0.3485013023729537|2.034473248042495|-0.2606238968247999|1|0|False|1|1
29899|9-chloro-10-(chloromethyl)anthracene|ClCc1c2ccccc2c(Cl)c2ccccc12|17|261.151|5.385200000000003|0.0|0|0|0.0666666666666666|1|3|3|17|0|0.4069065715974885|0.2780108641854041|2.044816660333492|-0.2496829682167588|0|0|False|1|1
29900|1-(1-methylpyrrolidin-3-yl)-1,3-diphenylurea|CN1CCC(N(C(=O)Nc2ccccc2)c2ccccc2)C1|22|295.3860000000001|3.4292000000000025|35.58|2|1|0.2777777777777778|3|3|2|22|2|0.9413610561360464|0.4147546942985883|2.423873783875345|-1.322948081573491|1|0|False|1|1
29901|3-(4-methoxyphenyl)-1-(1-methylpyrrolidin-3-yl)-1-phenylurea|COc1ccc(NC(=O)N(c2ccccc2)C2CCN(C)C2)cc1|24|325.4120000000001|3.437800000000002|44.81|3|1|0.3157894736842105|4|3|2|24|2|0.9364250481870324|0.5868346269185354|2.468016811364226|-1.2808358438784084|1|0|False|1|1
29902|1,3-diphenyl-1-(1-prop-2-enylpyrrolidin-1-ium-3-yl)urea;2-hydroxy-2-oxoacetate|C=CC[NH+]1CCC(N(C(=O)Nc2ccccc2)c2ccccc2)C1|24|322.4320000000001|2.5683000000000016|36.78|1|2|0.25|5|3|2|24|4|0.81578996558386|0.3903016388888254|3.905107508327133|-0.852856903004125|1|0|False|1|1
29903|1,3-diphenyl-1-(1-prop-2-enylpyrrolidin-3-yl)urea|C=CCN1CCC(N(C(=O)Nc2ccccc2)c2ccccc2)C1|24|321.4240000000001|3.985400000000003|35.58|2|1|0.25|5|3|2|24|2|0.8454204043952178|0.4614373285527808|2.6060635672170687|-1.4452600677700838|1|0|False|1|1
29908|3,3-diphenylpropan-1-ol|OCCC(c1ccccc1)c1ccccc1|16|212.292|3.2009000000000016|20.23|1|1|0.2|4|2|2|16|0|0.8247663925928695|0.2926269955166406|1.6019651692926864|0.2450251163630562|1|0|False|1|1
29910|1,2,3,4-tetrachloronaphthalene|Clc1c(Cl)c(Cl)c2ccccc2c1Cl|14|265.954|5.453400000000001|0.0|0|0|0.0|0|2|2|14|0|0.4387247380251802|0.2434359477562284|2.069039843836729|-0.2759476749837285|0|0|False|1|1
29911|2-(diphenoxyphosphorylamino)ethyl-[2-[2-(diphenoxyphosphorylamino)ethyl-dimethylazaniumyl]ethyl]-dimethylazanium;dibromide|C[N+](C)(CCNP(=O)(Oc1ccccc1)Oc1ccccc1)CC[N+](C)(C)CCNP(=O)(Oc1ccccc1)Oc1ccccc1|46|668.7120000000003|6.850600000000007|95.12|6|2|0.2941176470588235|19|4|4|46|0|0.0828210414524604|0.5190970072632036|3.0903247144749706|0.0062765618530695|0|1|False|1|1
29912|2-(diphenoxyphosphorylamino)ethyl-[2-[2-(diphenoxyphosphorylamino)ethyl-dimethylazaniumyl]ethyl]-dimethylazanium|C[N+](C)(CCNP(=O)(Oc1ccccc1)Oc1ccccc1)CC[N+](C)(C)CCNP(=O)(Oc1ccccc1)Oc1ccccc1|46|668.7120000000003|6.850600000000007|95.12|6|2|0.2941176470588235|19|4|4|46|0|0.0828210414524604|0.5190970072632036|3.0903247144749706|0.0062765618530695|0|1|False|1|1
29918|2-bromo-4-methyl-6-nitrophenol|Cc1cc(Br)c(O)c([N+](=O)[O-])c1|12|232.033|2.3713200000000008|63.370000000000005|3|1|0.1428571428571428|1|1|1|12|0|0.5966170242447146|0.3289264531164301|2.176858186718011|-1.08461870193165|1|0|False|1|1
29919|1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]ethanone|COc1cc(C(C)=O)ccc1OCC(O)CNC(C)C|20|281.35200000000003|1.6355|67.79|5|2|0.5333333333333333|8|1|1|20|2|0.7089798480242065|0.5147563388628783|2.4038239945159248|-0.3604134869689484|1|0|False|1|1
29926|3-butyl-3-(3-methoxyphenyl)-1-methylazetidine|CCCCC1(c2cccc(OC)c2)CN(C)C1|17|233.355|3.0686000000000018|12.47|2|0|0.6|5|2|1|17|0|0.7747036561117113|0.1963193950624748|2.2760138813495576|0.0439946163923882|1|0|False|1|1
29930|3-[(10-hydroxy-1-nitroacridin-9-ylidene)amino]-N,N-dimethylpropan-1-amine|CN(C)CCCN=c1c2ccccc2n(O)c2cccc([N+](=O)[O-])c12|25|340.3830000000001|2.7924000000000007|83.9|6|1|0.2777777777777778|5|3|3|25|0|0.2544339043223249|0.8218032173127054|2.829711675737082|-0.6398443903218238|1|0|False|1|1
29947|diethyl-[6-[(4-methyl-3-phenylphenyl)azaniumyl]hexyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCCCCC[NH2+]c1ccc(C)c(-c2ccccc2)c1|25|340.555|3.342020000000001|21.05|0|2|0.4782608695652174|11|2|2|25|0|0.4623881864087399|0.2365991962184868|3.8718204669458727|-0.155649777913876|1|0|False|1|1
29948|N',N'-diethyl-N-(4-methyl-3-phenylphenyl)hexane-1,6-diamine|CCN(CC)CCCCCCNc1ccc(C)c(-c2ccccc2)c1|25|338.53900000000004|5.976120000000006|15.27|2|1|0.4782608695652174|11|2|2|25|0|0.5072691513769695|0.2900434813515197|1.950772390022797|-1.059377605169756|0|0|False|1|1
29951|4-chloro-2-nitro-1-(4-nitrophenoxy)benzene|O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1|20|294.65000000000003|3.9487000000000014|95.51|5|0|0.0|4|2|2|20|0|0.6280827889147581|0.6183244872452109|1.868878033153674|-1.4062670377444353|1|0|False|1|1
29969|2-benzyl-2-methyl-1,3-dithiolane|CC1(Cc2ccccc2)SCCS1|13|210.367|3.4253000000000027|0.0|2|0|0.4545454545454545|2|2|1|13|0|0.7333029329770686|0.2422165655372947|2.6383705192395954|-0.0003741609365307|1|0|False|1|1
29970|4-chloro-N-(4-methoxyphenyl)-3-oxobutanamide|COc1ccc(NC(=O)CC(=O)CCl)cc1|16|241.674|1.8317|55.4|3|1|0.2727272727272727|5|1|1|16|0|0.6321524563656797|0.4029991289631737|1.87316211171197|-0.8427502188558623|1|0|False|1|1
29978|2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)C=Cc1ccccc1|26|349.386|3.939020000000002|68.53|4|1|0.1428571428571428|5|3|3|26|0|0.7085645120050947|0.858588622677515|2.29314308271972|-0.1838065692895614|1|0|False|1|1
29979|2-chloro-N-(4-methoxyphenyl)prop-2-enamide|C=C(Cl)C(=O)Nc1ccc(OC)cc1|14|211.648|2.3862000000000005|38.33|2|1|0.1|3|1|1|14|0|0.7800880548385639|0.271210195236177|1.898723095813596|-0.7668275884762|1|0|False|1|1
29991|[2-[(2,6-dimethylphenyl)carbamoyloxy]cyclohexyl]-diethylazanium;chloride|CC[NH+](CC)C1CCCCC1OC(=O)Nc1c(C)cccc1C|23|319.469|3.087840000000001|42.77|2|2|0.631578947368421|5|2|1|23|4|0.8756578035357898|0.3449327427107219|3.951611991047213|-0.4219791692244478|1|0|False|1|1
29999|2-(azepan-1-yl)-1-(3,4-dihydroxyphenyl)ethanone|O=C(CN1CCCCCC1)c1ccc(O)c(O)c1|18|249.31|2.156500000000001|60.77000000000001|4|2|0.5|3|2|1|18|0|0.6362900707327219|0.4531928452997394|1.9085104486163509|-0.5069527686925055|1|0|True|1|1
30003|2-[2-[2-(1H-benzimidazol-2-yl)ethenyl]benzimidazol-1-yl]ethanol|OCCn1c(C=Cc2nc3ccccc3[nH]2)nc2ccccc21|23|304.35300000000007|3.0753000000000013|66.72999999999999|4|2|0.1111111111111111|4|4|4|23|0|0.6086710313781986|0.7140948713903283|2.4101062888109386|-1.1584172564137956|1|0|False|1|1
30004|4-nitro-N-tritylaniline|O=[N+]([O-])c1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1|29|380.44700000000006|5.998800000000005|55.17|3|1|0.04|6|4|4|29|0|0.2535433279326121|0.6539394516654191|2.0023828765840097|-0.7264439715746893|0|0|False|1|1
30007|2-[(3-chloro-2-methylphenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)Nc1cccc(Cl)c1C|19|285.7950000000001|2.12162|42.77|2|2|0.5|6|1|1|19|0|0.8407448828133801|0.3320706314749207|3.258903677252327|-1.2646512146829263|1|0|False|1|1
30011|2-[(5-chloro-2-methylphenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)Nc1cc(Cl)ccc1C|19|285.7950000000001|2.12162|42.77|2|2|0.5|6|1|1|19|0|0.8407448828133801|0.3320706314749207|3.214167286719782|-1.340572220584821|1|0|False|1|1
30015|2-[(3-chloro-4-methylphenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)Nc1ccc(C)c(Cl)c1|19|285.795|2.12162|42.77|2|2|0.5|6|1|1|19|0|0.8407448828133801|0.3320706314749207|3.226258706838127|-1.3144104391458735|1|0|False|1|1
30021|5-(1,3-benzodioxol-5-yl)-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|CC1Cc2cc3c(cc2C(c2ccc4c(c2)OCO4)=[NH+]1)OCO3|23|310.329|1.006599999999999|50.89|4|1|0.2777777777777778|1|5|2|23|2|0.8539065883101947|0.548262104243141|3.705986961540251|0.4155079993874218|1|0|False|1|1
30022|5-(1,3-benzodioxol-5-yl)-7-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline|CC1Cc2cc3c(cc2C(c2ccc4c(c2)OCO4)=N1)OCO3|23|309.321|2.926|49.28|5|0|0.2777777777777778|1|5|2|23|2|0.8124933774900602|0.4866582564358945|3.0969557398207943|0.6263264434717695|1|0|False|1|1
30023|1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(Cc1ccccc1)[NH2+]CC2|21|284.3790000000001|2.1071|35.07|2|1|0.3333333333333333|4|3|2|21|2|0.9329958202582832|0.4251445781689128|3.338663715311176|0.2399467936299237|1|0|False|1|1
30024|1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline|COc1cc2c(cc1OC)C(Cc1ccccc1)NCC2|21|283.3710000000001|3.133300000000001|30.49|3|1|0.3333333333333333|4|3|2|21|2|0.9348392837747967|0.5083760754312033|2.448464976345223|0.7818413002004955|1|0|False|1|1
30025|2-[(2-ethoxybenzoyl)hydrazinylidene]propanoic acid|CCOc1ccccc1C(=O)NN=C(C)C(=O)O|18|250.254|1.2755999999999998|87.99|4|2|0.25|5|1|1|18|0|0.6082149902135915|0.4895676608934135|2.071293290984066|-1.117770834904972|1|0|False|1|1
30026|2-[(2,5-dichlorophenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)Nc1cc(Cl)ccc1Cl|19|306.2130000000001|2.466600000000001|42.77|2|2|0.4615384615384615|6|1|1|19|0|0.8476863129564867|0.340782134762178|3.2489051565422686|-1.379271275200558|1|0|False|1|1
30030|2-[(3,5-dichlorophenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)Nc1cc(Cl)cc(Cl)c1|19|306.2130000000001|2.466600000000001|42.77|2|2|0.4615384615384615|6|1|1|19|0|0.8476863129564867|0.340782134762178|3.3589021979623874|-1.0597906728098736|1|0|False|1|1
30032|2-[(2,6-dichlorophenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)Nc1c(Cl)cccc1Cl|19|306.2130000000001|2.466600000000001|42.77|2|2|0.4615384615384615|6|1|1|19|0|0.8476863129564867|0.340782134762178|3.345165215713866|-0.9222720746075052|1|0|False|1|1
30036|2-[(2-chloro-6-methylphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|Cc1cccc(Cl)c1NC(=O)OCC[NH+](C)C|17|257.741|1.3414199999999998|42.77|2|2|0.4166666666666667|4|1|1|17|0|0.8550219977039634|0.3074212929047234|3.171204040034536|-1.152919809959976|1|0|False|1|1
30040|diethyl-[2-[(2,4,6-trichlorophenyl)carbamoyloxy]ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)Nc1c(Cl)cc(Cl)cc1Cl|20|340.658|3.120000000000001|42.77|2|2|0.4615384615384615|6|1|1|20|0|0.8353492618095374|0.3548916719576775|3.416413231288873|-0.9498498708339798|1|0|False|1|1
30042|2-[(2-chlorophenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)Nc1ccccc1Cl|18|271.76800000000003|1.8132|42.77|2|2|0.4615384615384615|6|1|1|18|0|0.8287764919891488|0.3254626020105179|3.1957763490688365|-1.1888287714360886|1|0|False|1|1
30046|2-[(4-chlorophenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)Nc1ccc(Cl)cc1|18|271.76800000000003|1.8132|42.77|2|2|0.4615384615384615|6|1|1|18|0|0.8287764919891488|0.3254626020105179|3.142701272145761|-1.0639109882888111|1|0|False|1|1
30050|2-[(2,6-dibromophenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)Nc1c(Br)cccc1Br|19|395.11500000000007|2.6848|42.77|2|2|0.4615384615384615|6|1|1|19|0|0.7783672169273997|0.3703339681002867|3.570117286719783|-0.5839682648700315|1|0|False|1|1
30059|7-[(3,4-dimethoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline|COc1ccc(Cc2cc3cc4c(cc3cn2)OCO4)cc1OC|24|323.34800000000007|3.571500000000002|49.81|5|0|0.2105263157894736|4|4|3|24|0|0.73445355451683|0.6680050704293197|2.261124232561448|0.0799545920842458|1|0|False|1|1
30060|3-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1ccc(CC2Cc3cc(OC)c(OC)cc3C=N2)cc1OC|25|341.4070000000001|3.307300000000001|49.28|5|0|0.35|6|3|2|25|2|0.8087689906690557|0.6368072526753563|2.984985726380941|0.644837356235016|1|0|False|1|1
30061|6,7-dimethoxy-1-pentylisoquinolin-2-ium;chloride|CCCCCc1[nH+]ccc2cc(OC)c(OC)cc12|19|260.357|3.403800000000002|32.6|2|0|0.4375|6|2|2|19|0|0.7456028011657223|0.3569053084232284|3.1219771486527232|0.3263403063514263|1|0|False|1|1
30062|6,7-dimethoxy-1-pentylisoquinoline|CCCCCc1nccc2cc(OC)c(OC)cc12|19|259.349|3.984700000000004|31.35|3|0|0.4375|6|2|2|19|0|0.7351041338694477|0.433755568707266|2.014469456345031|0.2739809856175316|1|0|False|1|1
30063|6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinolin-2-ium;chloride|CCCCCC1=[NH+]CCc2cc(OC)c(OC)cc21|19|262.373|1.7098999999999995|32.43000000000001|2|1|0.5625|6|2|1|19|0|0.7916445174049701|0.2960043193366746|3.175648943524518|0.4165135725895473|1|0|False|1|1
30064|6,7-dimethoxy-1-pentyl-3,4-dihydroisoquinoline|CCCCCC1=NCCc2cc(OC)c(OC)cc21|19|261.365|3.6293000000000015|30.82|3|0|0.5625|6|2|1|19|0|0.7320874924715891|0.3061864621385283|2.3551822768578514|0.6328956732715473|1|0|False|1|1
30065|6,7-dimethoxy-1-(2-methylbutyl)-3,4-dihydroisoquinoline|CCC(C)CC1=NCCc2cc(OC)c(OC)cc21|19|261.365|3.4852000000000025|30.82|3|0|0.5625|5|2|1|19|2|0.8120698796909736|0.303429914539784|3.0055601421652103|0.5773800549640472|1|0|False|1|1
30066|5-tert-butyl-7-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|Cc1cc2cc3c(cc2c(C(C)(C)C)[nH+]1)OCO3|18|244.314|2.988520000000001|32.6|2|0|0.4|0|3|2|18|0|0.7133330173759499|0.265461150441122|3.4893092721457606|0.2149866597060444|1|0|False|1|1
30067|5-tert-butyl-7-methyl-[1,3]dioxolo[4,5-g]isoquinoline|Cc1cc2cc3c(cc2c(C(C)(C)C)n1)OCO3|18|243.30599999999995|3.5694200000000027|31.35|3|0|0.4|0|3|2|18|0|0.7084846252785032|0.3230272781635627|2.5001594259919138|-0.0901892463828999|1|0|False|1|1
30069|7-methyl-6-[8-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)octyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline|CC1Cc2cc3c(cc2CN1CCCCCCCCN1Cc2cc4c(cc2CC1C)OCO4)OCO3|36|492.6600000000003|5.678000000000005|43.400000000000006|6|0|0.6|9|6|2|36|4|0.4199097209059595|0.5380380031664972|3.5865891126251377|0.0282110387160861|0|1|False|1|1
30071|7-methyl-6-[10-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)decyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline|CC1Cc2cc3c(cc2CN1CCCCCCCCCCN1Cc2cc4c(cc2CC1C)OCO4)OCO3|38|520.7140000000004|6.458200000000006|43.400000000000006|6|0|0.625|11|6|2|38|4|0.3170130785422062|0.4620612735015683|3.57352197132972|0.0267262472047131|0|1|False|1|1
30075|7-methyl-5-(2-methylhexan-2-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline|CCCCC(C)(C)C1NC(C)Cc2cc3c(cc21)OCO3|21|289.41900000000004|4.207000000000003|30.49|3|1|0.6666666666666666|4|3|1|21|4|0.9004904654058897|0.3638689889433789|3.695028721491207|1.0318156565319094|1|0|False|1|1
30082|disodium;6-acetamido-4-hydroxy-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate|CC(=O)Nc1ccc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(O)c2c1|37|571.5670000000003|2.0737999999999994|231.82|13|2|0.15|9|3|3|37|0|0.2142101094693771|0.400645930960767|3.410831252312005|-0.9051104278038838|0|0|True|1|1
30083|6-acetamido-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid|CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)c2c1|37|573.5830000000003|2.7590000000000003|226.16|11|4|0.15|9|3|3|37|0|0.2148148287055231|0.3060273512979203|2.985305713850467|-0.6545281604998028|0|0|True|1|1
30086|7-nitrobenzo[a]anthracene|O=[N+]([O-])c1c2ccccc2cc2c1ccc1ccccc12|21|273.291|5.054400000000003|43.14|2|0|0.0|1|4|4|21|0|0.2105485705949235|0.30065945832444|2.00317653342082|-0.2987667926737761|0|0|False|1|1
30087|5-cyclohexyl-1-phenyl-1,3-diazinane-2,4,6-trione|O=C1NC(=O)N(c2ccccc2)C(=O)C1C1CCCCC1|21|286.3310000000001|2.4659000000000004|66.48|3|1|0.4375|2|3|1|21|2|0.8492311384591447|0.377673036037323|2.643055152889989|-0.5432888276091952|1|0|False|1|1
30088|(4-cyclohexylcyclohexyl)benzene|c1ccc(C2CCC(C3CCCCC3)CC2)cc1|18|242.4059999999999|5.540700000000005|0.0|0|0|0.6666666666666666|2|3|1|18|0|0.6383674138288209|0.1885401308195885|1.8209974772739663|0.0751165637210222|0|0|False|1|1
30089|N-(2-morpholin-4-ylethyl)acridin-9-amine|c1ccc2c(NCCN3CCOCC3)c3ccccc3nc2c1|23|307.397|3.132100000000002|37.39|4|1|0.3157894736842105|4|4|3|23|0|0.7515204519213919|0.7005525265876583|1.9748501408668115|-1.200032220546126|1|0|True|1|1
30091|3-acetyl-7-methylchromen-2-one|CC(=O)c1cc2ccc(C)cc2oc1=O|15|202.20899999999995|2.3040200000000004|47.28|3|0|0.1666666666666666|1|2|2|15|0|0.526222794963231|0.3547896258498793|1.9705241131754008|-0.28390859200056|1|0|False|1|1
30095|[1-amino-2-[(4-propan-2-ylphenyl)methoxy]ethylidene]-dimethylazanium;chloride|CC(C)c1ccc(COCC(N)=[N+](C)C)cc1|17|235.351|1.9559|38.26|1|1|0.5|5|1|1|17|0|0.4811254070548088|0.2490041740209329|2.622505043379018|-0.629966000717359|1|0|False|1|1
30096|[1-amino-2-[(4-propan-2-ylphenyl)methoxy]ethylidene]-dimethylazanium|CC(C)c1ccc(COCC(N)=[N+](C)C)cc1|17|235.351|1.9559|38.26|1|1|0.5|5|1|1|17|0|0.4811254070548088|0.2490041740209329|2.622505043379018|-0.629966000717359|1|0|False|1|1
30102|2-ethoxy-6-nitroacridin-9-amine|CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(N)c2c1|21|283.28700000000003|3.277100000000001|91.28|5|1|0.1333333333333333|3|3|3|21|0|0.4521939198675481|0.7629214624275331|2.1359669581114407|-1.2404586741054908|1|0|True|1|1
30105|4-[4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid|COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(OC)cc1N=NC1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C|39|606.6130000000002|1.4185999999999996|227.96|13|2|0.3|11|3|2|39|2|0.2732741996053186|0.3031338072815372|3.663651132639008|-0.681112506472618|0|0|True|1|1
30108|2-(piperidine-1-carbonyl)benzoic acid|O=C(O)c1ccccc1C(=O)N1CCCCC1|17|233.2669999999999|2.0109|57.61|2|1|0.3846153846153846|2|2|1|17|0|0.849648751434653|0.2825499367810896|1.5918665818405555|-0.9037151635574056|1|0|False|1|1
30113|[4-(4-azaniumyl-3-methoxyphenyl)-2-methoxyphenyl]azanium;dichloride|COc1cc(-c2ccc([NH3+])c(OC)c2)ccc1[NH3+]|18|246.31|1.1176|73.74000000000001|2|2|0.1428571428571428|3|2|2|18|0|0.851248806881989|0.4491513740439401|3.380575425991914|-0.0118472117057|0|0|False|1|1
30114|4-[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]morpholine|ClC(Cl)(Cl)c1nc(N2CCOCC2)nc(N2CCOCC2)n1|22|368.65200000000016|1.3715|63.61|7|0|0.75|2|3|1|22|0|0.7305758914926145|0.3354566510913297|2.696301379164778|-1.075667567037541|1|0|False|1|1
30125|2,6-dichloro-N-cyclopropyl-N-ethylpyridine-4-carboxamide|CCN(C(=O)c1cc(Cl)nc(Cl)c1)C1CC1|16|259.136|3.012900000000001|33.2|2|0|0.4545454545454545|3|2|1|16|0|0.7815383667236232|0.2318955225456561|2.3062228939529827|-1.9940678356823005|1|0|False|1|1
30126|4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|15|330.81699999999995|3.1072|64.69|4|1|0.4|0|1|1|15|0|0.7422852471902792|0.410178994155549|3.286130284795819|-0.39983247597884|1|0|False|1|1
30127|4,6-dichloro-N-(3-chlorophenyl)-1,3,5-triazin-2-amine|Clc1cccc(Nc2nc(Cl)nc(Cl)n2)c1|16|275.52599999999995|3.5754|50.7|4|1|0.0|2|2|2|16|0|0.9099887030274098|0.5852493379133048|2.0772069368867925|-1.536849026120425|1|0|False|1|1
30128|N-(4-bromophenyl)-4,6-dichloro-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(Nc2ccc(Br)cc2)n1|16|319.97700000000003|3.6845000000000008|50.7|4|1|0.0|2|2|2|16|0|0.9169218574523244|0.6136252077037433|2.0794284753483314|-1.3068690544699249|1|0|False|1|1
30129|16-chloro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|CC12CCC3c4ccccc4CCC3C1CC(Cl)C2=O|20|288.81800000000004|4.329100000000003|17.07|1|0|0.6111111111111112|0|4|1|20|10|0.6495492142599814|0.1430968926232707|3.7592515347890334|1.38730818341341|1|0|False|1|1
30130|7-chloro-5-ethoxy-1-ethyl-3H-1,4-benzodiazepin-2-one|CCOC1=NCC(=O)N(CC)c2ccc(Cl)cc21|18|266.728|2.489600000000001|41.9|3|0|0.3846153846153846|2|2|1|18|0|0.8252936274365998|0.2802796986280031|2.643212349068838|-1.1544096913014332|1|0|False|1|1
30133|(6aR)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol|Oc1ccc2c(c1O)-c1cccc3c1C(C2)NCC3|19|253.301|2.5077|52.49|3|3|0.25|0|4|2|19|2|0.6322645160608967|0.4036346268724519|3.088590895562758|1.7315154434620472|1|0|True|1|1
30135|6-ethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol|CCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3|21|281.355|3.240000000000003|43.7|3|2|0.3333333333333333|1|4|2|21|2|0.7886739490440321|0.4606586022351082|2.9942582298130684|1.158465909432671|1|0|True|1|1
30137|6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol|CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3|22|295.382|3.630100000000003|43.7|3|2|0.3684210526315789|2|4|2|22|2|0.8315265224605813|0.5031465807189184|2.981261592941282|0.9285419868843228|1|0|True|1|1
30144|2,3,6-trichloro-4-nitrophenol|O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1Cl|13|242.445|3.2606|63.370000000000005|3|1|0.0|1|1|1|13|0|0.4668738715865058|0.3350925480855493|2.497129260498337|-0.6251513796133152|1|0|False|1|1
30146|N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide|CC(=O)Nc1ccc(C(C[N+](=O)[O-])Sc2ccc(C)cc2)cc1|23|330.40900000000005|4.063520000000002|72.24|4|1|0.2352941176470588|6|2|2|23|2|0.4922758196839186|0.7764361072889123|2.677693565047038|-1.3679237555984698|1|0|False|1|1
30148|(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(sulfoamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(NS(=O)(=O)O)c3ccccc3)C(=O)N2C1C(=O)O|28|429.47600000000017|-0.2481999999999987|153.11|6|4|0.4375|6|3|1|28|8|0.3567171844570297|0.3280436051348863|3.764494627589458|0.3378572679996643|1|0|False|1|1
30156|7-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one|CCOC1=NCC(=O)N(C)c2ccc(Cl)cc21|17|252.701|2.0995|41.9|3|0|0.3333333333333333|1|2|1|17|0|0.7681687284832989|0.2557811124538742|2.6638711644919475|-0.7895281690997527|1|0|False|1|1
30157|7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one|CCOC1=NCC(=O)N(c2ccccc2)c2ccc(Cl)cc21|22|314.7720000000001|3.8014000000000014|41.9|3|0|0.1764705882352941|2|3|2|22|0|0.8457352861855207|0.4205448709450267|2.427875005538405|-1.0249563856676729|1|0|False|1|1
30159|2-(bromomethyl)-1,3-dichlorobenzene|Clc1cccc(Cl)c1CBr|10|239.927|3.888300000000001|0.0|0|0|0.1428571428571428|1|1|1|10|0|0.6528427083151616|0.1747382217808669|2.0653616743678214|-0.90260600250381|1|0|False|1|1
30167|3-(1-butylpyrrolidin-2-yl)-1H-indole|CCCCN1CCCC1c1c[nH]c2ccccc12|18|242.366|4.104900000000003|19.03|1|1|0.5|4|3|2|18|2|0.8546923315992495|0.2991115897863464|2.509728366287181|-0.5283855795801111|1|0|False|1|1
30168|1-benzyl-3-(1-methylpyrrolidin-1-ium-2-yl)indole;N-cyclohexylsulfamate|C[NH+]1CCCC1c1cn(Cc2ccccc2)c2ccccc12|22|291.418|3.039200000000001|9.37|1|1|0.3|3|4|3|22|4|0.7596037540832657|0.2775445819448658|3.711337875555994|-0.7021403780999906|1|0|False|1|1
30169|1-benzyl-3-(1-methylpyrrolidin-2-yl)indole|CN1CCCC1c1cn(Cc2ccccc2)c2ccccc12|22|290.41|4.456300000000004|8.17|2|0|0.3|3|4|3|22|2|0.691317920792673|0.2671986811300128|2.44417554053215|-0.6546105786583999|1|0|False|1|1
30179|diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium;chloride|CCCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1|22|308.442|2.3371000000000004|39.97|3|1|0.6111111111111112|11|1|1|22|0|0.5037153264301837|0.3012519023782213|2.905535267856731|-0.2830811452217182|1|0|False|1|1
30184|2-(1H-benzimidazol-2-ylsulfanyl)-N,N-dimethylethanamine|CN(C)CCSc1nc2ccccc2[nH]1|15|221.32900000000004|2.2166|31.92|3|1|0.3636363636363636|4|2|2|15|0|0.8033435244768913|0.4765120414142059|2.121535623276188|-2.1136625074317403|1|0|False|1|1
30186|2-[4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine|NC(N)=NC(N)=Nc1ccc(S(=O)(=O)c2ccc(N=C(N)N=C(N)N)cc2)cc1|29|416.4710000000002|-1.0413999999999983|239.7|4|6|0.0|4|2|2|29|0|0.2647168560211928|0.3427077729226545|2.8816624905698056|-0.5809087194459138|0|0|False|1|1
30187|1-(diaminomethylidene)-2-[4-(4-nitrophenyl)sulfonylphenyl]guanidine|NC(N)=NC(N)=Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1|25|362.3710000000001|0.6472000000000004|180.05999999999997|5|3|0.0|4|2|2|25|0|0.3086468555021998|0.5498506951022214|2.4879792904752858|-1.12778559519106|0|0|False|1|1
30189|1-(diaminomethylidene)-2-[4-(4-nitrophenyl)sulfanylphenyl]guanidine|NC(N)=NC(N)=Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1|23|330.37300000000005|1.9656|145.92000000000002|4|3|0.0|4|2|2|23|0|0.337855548220411|0.5898108321491355|2.5711707825892187|-1.0610892997511956|0|0|False|1|1
30190|1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol|OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1|32|414.5040000000001|4.865400000000005|40.46|2|2|0.0666666666666666|4|4|4|32|0|0.4681477702435138|0.497029503077757|2.297892022761109|-0.0291585394760656|1|0|False|1|1
30203|benzyl-(2-oxo-1,2-diphenylethyl)-pyridin-2-ylazanium;chloride|O=C(c1ccccc1)C(c1ccccc1)[NH+](Cc1ccccc1)c1ccccn1|29|379.48300000000006|4.422400000000002|34.400000000000006|2|1|0.0769230769230769|7|4|4|29|4|0.4824148079845733|0.4736838070009107|3.519217428056142|-0.3312661236092759|1|0|False|1|1
30204|2-[benzyl(pyridin-2-yl)amino]-1,2-diphenylethanone|O=C(c1ccccc1)C(c1ccccc1)N(Cc1ccccc1)c1ccccn1|29|378.475|5.712400000000004|33.2|3|0|0.0769230769230769|7|4|4|29|2|0.3861075139212426|0.4815530740655006|2.539512715159725|-0.8744615666387585|0|0|False|1|1
30205|2,6-dichloro-4-hydroxy-3,5-dimethoxybenzoic acid|COc1c(O)c(OC)c(Cl)c(C(=O)O)c1Cl|16|267.064|2.4144000000000005|75.99|4|2|0.2222222222222222|3|1|1|16|0|0.8789398387858943|0.4732896894911736|2.664430276474036|0.5999231244569438|1|0|False|1|1
30206|N-(2,5-dimethylpyrrol-1-yl)-2-(dipropylamino)acetamide|CCCN(CCC)CC(=O)Nn1c(C)ccc1C|18|251.374|2.29704|37.27|3|1|0.6428571428571429|7|1|1|18|0|0.8070970217116481|0.3738317449355699|2.518812286274489|-1.7030421587889335|1|0|False|1|1
30208|1,3-bis(2,4,6-trichlorophenyl)urea|O=C(Nc1c(Cl)cc(Cl)cc1Cl)Nc1c(Cl)cc(Cl)cc1Cl|22|418.92200000000014|7.251000000000001|41.13|1|2|0.0|2|2|2|22|0|0.5293019364740652|0.3698023115468304|2.066399099721181|-1.0234821564190455|0|0|False|1|1
30217|3-methyl-9-[2-(6-methylpyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole|Cc1ccc(CCc2cccc3[nH]c4c(c23)CNC(C)C4)cn1|23|305.42500000000007|3.6907200000000016|40.71|2|2|0.35|3|4|3|23|2|0.7745710072090002|0.4838099305680393|3.186350076958636|0.2370565933449955|1|0|False|1|1
30218|1-[2,5-dimethyl-1-[2-(6-methylpyridin-3-yl)ethyl]indol-3-yl]-N,N-dimethylmethanamine|Cc1ccc2c(c1)c(CN(C)C)c(C)n2CCc1ccc(C)nc1|24|321.468|4.265860000000004|21.06|3|0|0.3809523809523809|5|3|3|24|0|0.699708114345916|0.4618670131210261|2.3581099566880663|-1.285593133880721|1|0|True|1|1
30219|2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol|CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2|23|314.469|6.035600000000006|29.46|2|1|0.5238095238095238|7|2|1|23|2|0.4911684162924727|0.3111067474966316|3.327037074662424|2.9117869422449174|0|0|False|1|1
30223|N-[3-(dimethylamino)propyl]-N-(2,6-dimethylphenyl)-2-ethylbutanamide|CCC(CC)C(=O)N(CCCN(C)C)c1c(C)cccc1C|22|304.478|4.024340000000003|23.550000000000004|2|0|0.631578947368421|8|1|1|22|0|0.7238528973609986|0.2376359389460988|2.3813040612284784|-0.7462353670535363|1|0|False|1|1
30224|N-(4-butoxy-2,6-dimethylphenyl)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide|CCCCOc1cc(C)c(N(CCCN(C)C)C(=O)C=Cc2ccccc2)c(C)c1|30|408.58600000000007|5.480440000000006|32.78|3|0|0.4230769230769231|11|2|2|30|0|0.3644911172532348|0.3747769883510033|2.4096509558151133|-0.7221957544229133|0|0|False|1|1
30225|N-[2-(diethylamino)ethyl]-N-(2,6-dimethylphenyl)formamide|CCN(CC)CCN(C=O)c1c(C)cccc1C|18|248.37|2.608040000000001|23.55|2|0|0.5333333333333333|7|1|1|18|0|0.6924990508468969|0.2294116556429674|2.558971783919702|-0.5831457082177663|1|0|False|1|1
30226|N-[2-(diethylamino)ethyl]-N-(2,6-dimethylphenyl)but-2-enamide|CC=CC(=O)N(CCN(CC)CC)c1c(C)cccc1C|21|288.435|3.5543400000000025|23.550000000000004|2|0|0.5|7|1|1|21|0|0.7163240758001609|0.241226239517871|2.463434713549578|-0.9012381115843716|1|0|False|1|1
30229|4-[(3-methoxyphenyl)diazenyl]-N,N-dimethylaniline|COc1cccc(N=Nc2ccc(N(C)C)cc2)c1|19|255.32100000000003|4.176600000000003|37.190000000000005|4|0|0.2|4|2|2|19|0|0.7685152917750375|0.5066176532348238|2.127705353780927|-1.1233677616325737|1|0|True|1|1
30230|3-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid|CN(C)c1ccc(N=Nc2cccc(C(=O)O)c2)cc1|20|269.304|3.866200000000002|65.26|4|1|0.1333333333333333|4|2|2|20|0|0.8567737656666877|0.6974352519652925|2.1695924437430865|-0.9285673405306352|1|0|True|1|1
30232|2-butoxycarbonyloxybenzoic acid|CCCCOC(=O)Oc1ccccc1C(=O)O|17|238.239|2.7003000000000004|72.83|4|1|0.3333333333333333|5|1|1|17|0|0.4847199048979675|0.4907330166905626|1.8305389222660864|-0.2254265148518529|1|0|False|1|1
30235|3-butan-2-yl-2-hydroxy-6-methylbenzoic acid|CCC(C)c1ccc(C)c(C(=O)O)c1O|15|208.257|2.9123200000000016|57.53|2|2|0.4166666666666667|3|1|1|15|2|0.8025034588412812|0.3044286471263939|2.6696350062913226|0.3966709784725201|1|0|False|1|1
30236|2-hydroxy-6-methyl-3-(3-methylbutan-2-yl)benzoic acid|Cc1ccc(C(C)C(C)C)c(O)c1C(=O)O|16|222.284|3.158320000000002|57.53|2|2|0.4615384615384615|3|1|1|16|2|0.8254725309926423|0.309363121164921|2.875358863340862|0.4446750942002|1|0|False|1|1
30237|2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid|CCC(C)(C)c1ccc(C)c(C(=O)O)c1O|16|222.284|3.0864200000000017|57.53|2|2|0.4615384615384615|3|1|1|16|0|0.8258136786598944|0.3092120571744554|2.321548850582854|0.1399750698487437|1|0|False|1|1
30241|2-(5-methoxy-1H-indol-3-yl)propan-1-amine|COc1ccc2[nH]cc(C(C)CN)c2c1|15|204.273|2.2387|51.04|2|2|0.3333333333333333|3|2|2|15|2|0.8051682705416382|0.4138487102305656|2.644038387525473|-0.0048471161868066|1|0|False|1|1
30244|1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one|CCCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2|25|354.519|5.223800000000005|23.550000000000004|4|0|0.3809523809523809|7|3|2|25|0|0.6357878510306616|0.5195976298567331|2.2887927313012373|-1.0690145394164725|0|0|False|1|1
30246|4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbonitrile|CCNc1nc(C#N)nc(NC(C)C)n1|15|206.253|0.9953799999999998|86.52|6|2|0.5555555555555556|4|1|1|15|0|0.7637094635465712|0.4403511805510928|2.766066702293598|-1.187817422534407|1|0|False|1|1
30250|1-(3-chloro-4-methoxyphenyl)-3-methylurea|CNC(=O)Nc1ccc(OC)c(Cl)c1|14|214.652|2.0999|50.36|2|2|0.2222222222222222|2|1|1|14|0|0.7923262761769506|0.2725926622758939|1.650833217271087|-1.806044605144621|1|0|False|1|1
30251|(2-chloro-2-naphthalen-2-ylethyl)-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(Cl)c1ccc2ccccc2c1|17|248.777|3.0915000000000017|16.61|0|1|0.3333333333333333|4|2|2|17|2|0.8012483704306809|0.2621990751500919|3.430980229682992|-0.1845997643889353|1|0|False|1|1
30252|N-(2-chloro-2-naphthalen-2-ylethyl)propan-2-amine|CC(C)NCC(Cl)c1ccc2ccccc2c1|17|247.76900000000003|4.117700000000003|12.03|1|1|0.3333333333333333|4|2|2|17|2|0.8019020671649779|0.2721660982744838|2.544869652759914|-0.2713462125826646|1|0|False|1|1
30253|1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one;chloride|CCCC(=O)c1ccccc1OCC[NH+]1CCOCC1|20|278.372|0.9633|39.97|3|1|0.5625|7|2|1|20|0|0.7553948989547175|0.3825417535436669|3.4534099598476704|-0.4703951300492249|1|0|False|1|1
30254|1-[2-(2-morpholin-4-ylethoxy)phenyl]butan-1-one|CCCC(=O)c1ccccc1OCCN1CCOCC1|20|277.364|2.3804000000000007|38.77|4|0|0.5625|7|2|1|20|0|0.7173270479203386|0.3786911944746896|1.921390331200456|-1.185799538769225|1|0|False|1|1
30255|1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]ethanone;chloride|CC(=O)c1ccc(OCC[NH+]2CCOCC2)cc1|18|250.318|0.1831000000000002|39.97|3|1|0.5|5|2|1|18|0|0.7580581068989564|0.3621661032576579|3.421974893447536|-0.6157000045605554|1|0|False|1|1
30256|1-[4-(2-morpholin-4-ylethoxy)phenyl]ethanone|CC(=O)c1ccc(OCCN2CCOCC2)cc1|18|249.30999999999992|1.6002|38.77|4|0|0.5|5|2|1|18|0|0.7430046282948243|0.3606062754048653|1.7131837691871823|-1.4105937920272222|1|0|False|1|1
30257|1-[2-hydroxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]ethanone;chloride|CC(=O)c1ccc(OCC[NH+]2CCOCC2)cc1O|19|266.3169999999999|-0.1112999999999994|60.2|4|2|0.5|5|2|1|19|0|0.7300781138012726|0.4749939735010337|3.654551507627082|-0.1032593109278157|1|0|False|1|1
30258|1-[2-hydroxy-4-(2-morpholin-4-ylethoxy)phenyl]ethanone|CC(=O)c1ccc(OCCN2CCOCC2)cc1O|19|265.3089999999999|1.3058|59.0|5|1|0.5|5|2|1|19|0|0.8133180533989671|0.4994473388105611|2.009048943524519|-0.8563165832646579|1|0|False|1|1
30259|1-[2-hydroxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one;chloride|CCCC(=O)c1ccc(OCC[NH+]2CCOCC2)cc1O|21|294.3709999999999|0.6688999999999998|60.2|4|2|0.5625|7|2|1|21|0|0.7257478616394231|0.5017393859974896|3.574811312739861|-0.068289743746038|1|0|False|1|1
30260|1-[2-hydroxy-4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one|CCCC(=O)c1ccc(OCCN2CCOCC2)cc1O|21|293.3629999999999|2.086|59.0|5|1|0.5625|7|2|1|21|0|0.7800661723098876|0.5254122084542611|2.0938590050475536|-0.7496272758603241|1|0|False|1|1
30261|1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one;chloride|CCCC(=O)c1ccccc1OCC[NH+]1CCCCC1|20|276.4|2.117|30.74|2|1|0.5882352941176471|7|2|1|20|0|0.7733674824573122|0.2980203678331548|3.396552400165973|-0.31339839018738|1|0|False|1|1
30262|1-[2-(2-piperidin-1-ylethoxy)phenyl]butan-1-one|CCCC(=O)c1ccccc1OCCN1CCCCC1|20|275.392|3.5341000000000022|29.54|3|0|0.5882352941176471|7|2|1|20|0|0.7128971523671576|0.3069898562424273|1.843214469131491|-0.95199528098548|1|0|False|1|1
30263|1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one;chloride|CCCC(=O)c1ccc(OC)cc1OCC[NH+]1CCCCC1|22|306.4260000000001|2.1255999999999995|39.97|3|1|0.6111111111111112|8|2|1|22|0|0.7480061931006181|0.3895938886992087|3.3891409396043404|-0.2070250010918909|1|0|False|1|1
30264|1-[4-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]butan-1-one|CCCC(=O)c1ccc(OC)cc1OCCN1CCCCC1|22|305.41800000000006|3.542700000000002|38.77|4|0|0.6111111111111112|8|2|1|22|0|0.6886205782872663|0.380887694211718|1.959083796747196|-0.7875676290901638|1|0|False|1|1
30265|1-[2-hydroxy-4-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one;methane;chloride|CCCC(=O)c1ccc(OCC[NH+]2CCCCC2)cc1O|21|292.3989999999999|1.822599999999999|50.97|3|2|0.5882352941176471|7|2|1|21|0|0.7538321217626257|0.4258847634655042|3.5198490050475533|0.0812309608842904|1|0|False|1|1
30266|1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]butan-1-one|CCCC(=O)c1ccc(OCCN2CCCCC2)cc1O|21|291.3909999999999|3.2397000000000022|49.77|4|1|0.5882352941176471|7|2|1|21|0|0.7835459155295638|0.4926898333248241|2.018289005047553|-0.5269565541615192|1|0|False|1|1
30267|benzyl-[N'-(3-methylbutanoyl)carbamimidoyl]azanium;sulfate|CC(C)CC(=O)N=C(N)[NH2+]Cc1ccccc1|17|234.323|0.6374000000000007|72.06|1|2|0.3846153846153846|4|1|1|17|0|0.5924429531736605|0.2729279932215319|3.3467369582726345|-0.3832175310763411|1|0|False|1|1
30268|N-(N'-benzylcarbamimidoyl)-3-methylbutanamide|CC(C)CC(=O)NC(N)=NCc1ccccc1|17|233.315|1.6635999999999995|67.48|2|2|0.3846153846153846|4|1|1|17|0|0.6132305996510503|0.332204257943509|2.133118627667072|-0.4076760726310469|1|0|False|1|1
30269|2-(2-acetylphenoxy)ethyl-dimethylazanium;chloride|CC(=O)c1ccccc1OCC[NH+](C)C|15|208.28099999999995|0.4124999999999999|30.74|2|1|0.4166666666666667|5|1|1|15|0|0.7106111302061743|0.2662023809620361|3.07588621448872|-0.3498385964862133|1|0|False|1|1
30270|2-(2-acetyl-5-methoxyphenoxy)ethyl-dimethylazanium;chloride|COc1ccc(C(C)=O)c(OCC[NH+](C)C)c1|17|238.307|0.4211000000000005|39.97|3|1|0.4615384615384615|6|1|1|17|0|0.7302319655582687|0.3625663275245502|3.0612053778271786|-0.2078918333863058|1|0|False|1|1
30271|1-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]ethanone|COc1ccc(C(C)=O)c(OCCN(C)C)c1|17|237.29899999999995|1.8382|38.77|4|0|0.4615384615384615|6|1|1|17|0|0.7076141834047694|0.3605361099960076|1.8475719330111249|-0.7353645434666588|1|0|False|1|1
30272|2-(2-butanoylphenoxy)ethyl-dimethylazanium;chloride|CCCC(=O)c1ccccc1OCC[NH+](C)C|17|236.33499999999995|1.1927|30.74|2|1|0.5|7|1|1|17|0|0.7210123736779815|0.2806637522730176|3.0336135540173155|-0.2486230004510882|1|0|False|1|1
30273|1-[2-[2-(dimethylamino)ethoxy]phenyl]butan-1-one|CCCC(=O)c1ccccc1OCCN(C)C|17|235.327|2.609800000000001|29.54|3|0|0.5|7|1|1|17|0|0.6803358104647819|0.2920454127657327|1.8458020973888367|-0.7760957105314411|1|0|False|1|1
30274|2-(2-butanoyl-5-methoxyphenoxy)ethyl-dimethylazanium;chloride|CCCC(=O)c1ccc(OC)cc1OCC[NH+](C)C|19|266.36099999999993|1.2012999999999998|39.97|3|1|0.5333333333333333|8|1|1|19|0|0.7188111685624906|0.3669538914805997|3.0375010145304344|-0.1322722751548684|1|0|False|1|1
30275|1-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]butan-1-one|CCCC(=O)c1ccc(OC)cc1OCCN(C)C|19|265.35299999999995|2.618400000000001|38.77|4|0|0.5333333333333333|8|1|1|19|0|0.6772889011521748|0.3623722404122464|1.963902197962387|-0.6042215420688685|1|0|False|1|1
30276|dimethyl-[2-[2-(2-methylpropanoyl)phenoxy]ethyl]azanium;chloride|CC(C)C(=O)c1ccccc1OCC[NH+](C)C|17|236.33499999999995|1.0486|30.74|2|1|0.5|6|1|1|17|0|0.7484389736980185|0.2803766708097769|3.148508387860624|-0.1109051405023529|1|0|False|1|1
30277|1-[2-[2-(dimethylamino)ethoxy]phenyl]-2-methylpropan-1-one|CC(C)C(=O)c1ccccc1OCCN(C)C|17|235.327|2.465700000000001|29.54|3|0|0.5|6|1|1|17|0|0.7093527115468028|0.292185389403314|1.934874943044571|-0.6383778505827058|1|0|False|1|1
30278|2-(2-hexanoylphenoxy)ethyl-dimethylazanium;chloride|CCCCCC(=O)c1ccccc1OCC[NH+](C)C|19|264.389|1.9729|30.74|2|1|0.5625|9|1|1|19|0|0.5459197911300481|0.2522680640213315|2.8876669406217594|-0.1641163502041316|1|0|False|1|1
30279|1-[2-[2-(dimethylamino)ethoxy]phenyl]hexan-1-one|CCCCCC(=O)c1ccccc1OCCN(C)C|19|263.381|3.3900000000000023|29.54|3|0|0.5625|9|1|1|19|0|0.5050241486657356|0.2602492620154068|1.8343247054983929|-0.6360656171181315|1|0|False|1|1
30280|2-[2-(1-hydroxypropyl)phenoxy]ethyl-dimethylazanium;chloride|CCC(O)c1ccccc1OCC[NH+](C)C|16|224.324|0.6532999999999998|33.9|2|2|0.5384615384615384|6|1|1|16|2|0.7438740797314158|0.2847282628992063|3.682729168645314|0.0506576396162499|1|0|False|1|1
30281|1-[2-[2-(dimethylamino)ethoxy]phenyl]propan-1-ol|CCC(O)c1ccccc1OCCN(C)C|16|223.316|2.0704|32.7|3|1|0.5384615384615384|6|1|1|16|2|0.8010639979033277|0.3507786140028392|2.41393056724671|-0.5097821148441251|1|0|False|1|1
30282|2-(4-acetyl-3-hydroxyphenoxy)ethyl-dimethylazanium;chloride|CC(=O)c1ccc(OCC[NH+](C)C)cc1O|16|224.28|0.1181000000000002|50.97|3|2|0.4166666666666667|5|1|1|16|0|0.6983846985003516|0.3792022782352923|3.263072625616667|0.2012115428554687|1|0|False|1|1
30283|1-[4-[2-(dimethylamino)ethoxy]-2-hydroxyphenyl]ethanone|CC(=O)c1ccc(OCCN(C)C)cc1O|16|223.272|1.5352|49.77|4|1|0.4166666666666667|5|1|1|16|0|0.7691057989087289|0.4455032150294722|1.9647670799994952|-0.3592282116049063|1|0|False|1|1
30284|2-(4-butanoyl-3-hydroxyphenoxy)ethyl-dimethylazanium;chloride|CCCC(=O)c1ccc(OCC[NH+](C)C)cc1O|18|252.33399999999995|0.8982999999999999|50.97|3|2|0.5|7|1|1|18|0|0.7088846313504489|0.4003002192724585|3.188627042946389|0.2081792763694|1|0|False|1|1
30285|1-[4-[2-(dimethylamino)ethoxy]-2-hydroxyphenyl]butan-1-one|CCCC(=O)c1ccc(OCCN(C)C)cc1O|18|251.326|2.315400000000001|49.77|4|1|0.5|7|1|1|18|0|0.7555097062289141|0.4677168013950959|2.049297686588462|-0.2899893942620444|1|0|False|1|1
30286|2-(2-butanoylphenoxy)ethyl-diethylazanium;chloride|CCCC(=O)c1ccccc1OCC[NH+](CC)CC|19|264.38899999999995|1.9729|30.74|2|1|0.5625|9|1|1|19|0|0.691363866258807|0.2522680640213315|3.1918591031761867|-0.3236338375835526|1|0|False|1|1
30287|1-[2-[2-(diethylamino)ethoxy]phenyl]butan-1-one|CCCC(=O)c1ccccc1OCCN(CC)CC|19|263.3809999999999|3.3900000000000023|29.54|3|0|0.5625|9|1|1|19|0|0.6395727974119741|0.2602492620154068|1.9273473470078264|-0.9872840866240792|1|0|False|1|1
30288|2-(2-butanoyl-6-nitrophenoxy)ethyl-diethylazanium;chloride|CCCC(=O)c1cccc([N+](=O)[O-])c1OCC[NH+](CC)CC|22|309.3860000000001|1.8811|73.88|4|1|0.5625|10|1|1|22|0|0.4067231505859806|0.4050432031278295|3.46464951103291|-0.4322904976101273|1|0|False|1|1
30289|1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one|CCCC(=O)c1cccc([N+](=O)[O-])c1OCCN(CC)CC|22|308.37800000000004|3.2982000000000022|72.67999999999999|5|0|0.5625|10|1|1|22|0|0.3765472500136281|0.3569155722464249|2.347664126417527|-1.0054429854178546|1|0|False|1|1
30291|1-[3-amino-2-[2-(diethylamino)ethoxy]phenyl]butan-1-one|CCCC(=O)c1cccc(N)c1OCCN(CC)CC|20|278.396|2.9722000000000017|55.56000000000001|4|1|0.5625|9|1|1|20|0|0.5571230820509213|0.4276427075784278|2.308181249936892|-0.5903106851352999|1|0|False|1|1
30292|diethyl-[2-[2-(3-methylbutanoyl)phenoxy]ethyl]azanium;chloride|CC[NH+](CC)CCOc1ccccc1C(=O)CC(C)C|20|278.41600000000005|2.2189|30.74|2|1|0.5882352941176471|9|1|1|20|0|0.70220320738952|0.2570745963832104|3.2178509002865425|-0.1368969904103499|1|0|False|1|1
30293|1-[2-[2-(diethylamino)ethoxy]phenyl]-3-methylbutan-1-one|CCN(CC)CCOc1ccccc1C(=O)CC(C)C|20|277.408|3.636000000000003|29.54|3|0|0.5882352941176471|9|1|1|20|0|0.6454473214183795|0.2645432403927045|1.999321389797032|-0.7673647269988499|1|0|False|1|1
30294|diethyl-[2-[2-(1-hydroxybutyl)phenoxy]ethyl]azanium;chloride|CCCC(O)c1ccccc1OCC[NH+](CC)CC|19|266.4049999999999|1.8236|33.9|2|2|0.625|9|1|1|19|2|0.7147752674471606|0.2616869428248997|3.7514393874482295|0.0252013583207368|1|0|False|1|1
30295|1-[2-[2-(diethylamino)ethoxy]phenyl]butan-1-ol|CCCC(O)c1ccccc1OCCN(CC)CC|19|265.39699999999993|3.240700000000002|32.7|3|1|0.625|9|1|1|19|2|0.7437536207695723|0.3184952965089505|2.4869276312798707|-0.6384488907197894|1|0|False|1|1
30296|2-(4-butanoyl-3-hydroxyphenoxy)ethyl-diethylazanium;chloride|CCCC(=O)c1ccc(OCC[NH+](CC)CC)cc1O|20|280.3879999999999|1.6784999999999994|50.97|3|2|0.5625|9|1|1|20|0|0.6767031563614068|0.3604079446031866|3.3298914597271017|0.09123875341151|1|0|False|1|1
30297|1-[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl]butan-1-one|CCCC(=O)c1ccc(OCCN(CC)CC)cc1O|20|279.37999999999994|3.0956000000000023|49.77|4|1|0.5625|9|1|1|20|0|0.705688378165842|0.4176023147725314|2.111361949237592|-0.5392289831769899|1|0|False|1|1
30298|diethyl-[2-[4-(3-methylbutanoyl)phenoxy]ethyl]azanium;chloride|CC[NH+](CC)CCOc1ccc(C(=O)CC(C)C)cc1|20|278.416|2.2189|30.74|2|1|0.5882352941176471|9|1|1|20|0|0.70220320738952|0.2570745963832104|3.125431599587243|-0.1852078863177149|1|0|False|1|1
30299|1-[4-[2-(diethylamino)ethoxy]phenyl]-3-methylbutan-1-one|CCN(CC)CCOc1ccc(C(=O)CC(C)C)cc1|20|277.408|3.636000000000003|29.54|3|0|0.5882352941176471|9|1|1|20|0|0.6454473214183795|0.2645432403927045|1.9069020890977304|-0.8156756229062149|1|0|False|1|1
30300|2-(2-acetylphenoxy)ethyl-di(propan-2-yl)azanium;chloride|CC(=O)c1ccccc1OCC[NH+](C(C)C)C(C)C|19|264.38899999999995|1.9697|30.74|2|1|0.5625|7|1|1|19|0|0.7633523114010115|0.2934980920797641|3.1395828801761017|-0.3705800198064579|1|0|False|1|1
30301|1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]ethanone|CC(=O)c1ccccc1OCCN(C(C)C)C(C)C|19|263.381|3.386800000000002|29.54|3|0|0.5625|7|1|1|19|0|0.7062271300398694|0.3027939767225702|2.016467043072028|-0.9170840527046684|1|0|False|1|1
30302|2-[2-(2-methylpropanoyl)phenoxy]ethyl-di(propan-2-yl)azanium;chloride|CC(C)C(=O)c1ccccc1OCC[NH+](C(C)C)C(C)C|21|292.443|2.6058000000000003|30.74|2|1|0.6111111111111112|8|1|1|21|0|0.7467044431650308|0.2949883432050755|3.2156686204321696|-0.1813256807123333|1|0|False|1|1
30303|1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-methylpropan-1-one|CC(C)C(=O)c1ccccc1OCCN(C(C)C)C(C)C|21|291.435|4.022900000000004|29.54|3|0|0.6111111111111112|8|1|1|21|0|0.6774282487826365|0.3025078276698449|2.1928309830695323|-0.675781710477381|1|0|False|1|1
30304|1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one|CCCC(=O)c1cc(Cl)ccc1OCCN(C(C)C)C(C)C|22|325.88000000000005|4.820400000000005|29.54|3|0|0.6111111111111112|9|1|1|22|0|0.6094896644041972|0.2789145788013887|2.213981505817788|-0.9805068400720954|1|0|False|1|1
30305|2-(2-butanoyl-6-nitrophenoxy)ethyl-di(propan-2-yl)azanium;chloride|CCCC(=O)c1cccc([N+](=O)[O-])c1OCC[NH+](C(C)C)C(C)C|24|337.44000000000005|2.658100000000001|73.88|4|1|0.6111111111111112|10|1|1|24|0|0.4045750045371266|0.4210868271330326|3.39845299629771|-0.3908908529180542|1|0|False|1|1
30306|1-[2-[2-[di(propan-2-yl)amino]ethoxy]-3-nitrophenyl]butan-1-one|CCCC(=O)c1cccc([N+](=O)[O-])c1OCCN(C(C)C)C(C)C|24|336.432|4.075200000000003|72.67999999999999|5|0|0.6111111111111112|10|1|1|24|0|0.3656323759226993|0.3683477793838944|2.503470063605404|-0.8235398789624709|1|0|False|1|1
30307|2-(3-acetylphenoxy)ethyl-di(propan-2-yl)azanium;chloride|CC(=O)c1cccc(OCC[NH+](C(C)C)C(C)C)c1|19|264.38899999999995|1.9697|30.74|2|1|0.5625|7|1|1|19|0|0.7633523114010115|0.2934980920797641|3.121012744429496|-0.5362289106758683|1|0|False|1|1
30308|1-[3-[2-[di(propan-2-yl)amino]ethoxy]phenyl]ethanone|CC(=O)c1cccc(OCCN(C(C)C)C(C)C)c1|19|263.3809999999999|3.3868000000000027|29.54|3|0|0.5625|7|1|1|19|0|0.7062271300398693|0.3027939767225702|1.997896907325423|-1.082732943574079|1|0|False|1|1
30309|2-(4-butanoylphenoxy)ethyl-di(propan-2-yl)azanium;chloride|CCCC(=O)c1ccc(OCC[NH+](C(C)C)C(C)C)cc1|21|292.443|2.749900000000001|30.74|2|1|0.6111111111111112|9|1|1|21|0|0.7095316266807841|0.2626066057662105|3.0353148754928982|-0.2785400876689191|1|0|False|1|1
30310|1-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one|CCCC(=O)c1ccc(OCCN(C(C)C)C(C)C)cc1|21|291.43499999999995|4.167000000000003|29.54|3|0|0.6111111111111112|9|1|1|21|0|0.6395994888161866|0.2689962512950826|2.0304217580839925|-0.7729961174339666|1|0|False|1|1
30311|1-[4-methoxy-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]ethanone;chloride|COc1ccc(C(C)=O)c(OCC[NH+]2CCOCC2)c1|20|280.34399999999994|0.1917000000000006|49.2|4|1|0.5333333333333333|6|2|1|20|0|0.7559714496914092|0.4623524898238347|3.481601625350951|-0.4357736380441602|1|0|False|1|1
30312|1-[4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]ethanone|COc1ccc(C(C)=O)c(OCCN2CCOCC2)c1|20|279.336|1.6088|48.0|5|0|0.5333333333333333|6|2|1|20|0|0.7404069840473778|0.4115610141659838|1.9227044593590497|-1.15117804676416|1|0|False|1|1
30314|2,2-bis(4-methylphenyl)acetic acid|Cc1ccc(C(C(=O)O)c2ccc(C)cc2)cc1|18|240.302|3.519940000000002|37.3|1|1|0.1875|3|2|2|18|0|0.8908307170544608|0.330103458238093|1.711579425991914|-0.2899431247692666|1|0|False|1|1
30316|3-carbazol-9-yl-N,N-dimethylpropan-1-amine|CN(C)CCCn1c2ccccc2c2ccccc21|19|252.361|3.746200000000002|8.17|2|0|0.2941176470588235|4|3|3|19|0|0.686337228269619|0.2698837326632829|1.766933978489554|-0.8256132105782473|1|0|False|1|1
30320|calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoate|CC(=O)Nc1c(C)c(C(=O)[O-])c(C)c(N(C)C(C)=O)c1C|21|291.327|0.9164599999999994|89.53999999999999|4|1|0.4|3|1|1|21|0|0.8962299332058846|0.4631503537238874|3.174451167601981|-0.6952662889454713|1|0|False|1|1
30321|3-acetamido-5-[acetyl(methyl)amino]-2,4,6-trimethylbenzoic acid|CC(=O)Nc1c(C)c(C(=O)O)c(C)c(N(C)C(C)=O)c1C|21|292.33500000000004|2.2511600000000005|86.71000000000001|3|2|0.4|3|1|1|21|0|0.8942040877603946|0.4159645523616539|2.717339991985144|-0.4890494601978999|1|0|False|1|1
30326|6-bromo-5-chloro-3-prop-2-enyl-1,3-benzoxazol-2-one|C=CCn1c(=O)oc2cc(Br)c(Cl)cc21|15|288.528|3.196400000000001|35.14|3|0|0.1|2|2|2|15|0|0.7955375140158375|0.3894491868055628|2.6486040381284948|-1.485390710438533|1|0|False|1|1
30327|[2-(2,6-dimethylanilino)-2-oxoethyl]-(2-hydroxypropyl)azanium;chloride|Cc1cccc(C)c1NC(=O)C[NH2+]CC(C)O|17|237.323|0.1861399999999999|65.94|2|3|0.4615384615384615|5|1|1|17|2|0.6840185810576639|0.2990029639973662|3.583207779850216|-0.6786175757180175|1|0|False|1|1
30328|N-(2,6-dimethylphenyl)-2-(2-hydroxypropylamino)acetamide|Cc1cccc(C)c1NC(=O)CNCC(C)O|17|236.315|1.2123399999999998|61.36|3|3|0.4615384615384615|5|1|1|17|2|0.7199200961231077|0.3707721557590914|2.387736876840181|-0.9240117090267234|1|0|False|1|1
30330|[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]methanol|CN(C)c1ccc(N=Nc2ccc(CO)cc2)cc1|19|255.321|3.660300000000002|48.19|4|1|0.2|4|2|2|19|0|0.8474147889839746|0.6449250606147717|2.1695053537809272|-0.5659504554148369|1|0|True|1|1
30331|N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide|O=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl|17|336.433|3.847600000000001|41.13|2|2|0.2222222222222222|4|1|1|17|2|0.4981072646916916|0.3393980341991441|3.175341960452222|-1.1363308957354117|1|0|False|1|1
30334|3-(2-hydroxypropyl)-1-phenyl-3-prop-2-enylindol-2-one|C=CCC1(CC(C)O)C(=O)N(c2ccccc2)c2ccccc21|23|307.39300000000003|3.949700000000002|40.54|2|1|0.25|5|3|2|23|4|0.8497219668932748|0.4701714913486791|3.2268030487395194|0.2123886599291609|1|0|False|1|1
30335|3,3-bis(2-hydroxypropyl)-1-phenylindol-2-one|CC(O)CC1(CC(C)O)C(=O)N(c2ccccc2)c2ccccc21|24|325.4080000000001|3.1445000000000016|60.77|3|2|0.35|5|3|2|24|4|0.8876219764935187|0.6523664533969188|3.273760741064544|-0.0289091217045541|1|0|False|1|1
30338|N-tert-butyl-4-propan-2-ylsulfonylbenzamide|CC(C)S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1|19|283.393|2.397|63.24|3|1|0.5|3|1|1|19|0|0.926141548870756|0.4035461980156855|1.935975788108504|-1.591991229520016|1|0|False|1|1
30339|4-propan-2-ylsulfonylbenzohydrazide|CC(C)S(=O)(=O)c1ccc(C(=O)NN)cc1|16|242.3|0.4721999999999999|89.26|4|2|0.3|3|1|1|16|0|0.457898145342867|0.4405780658417939|1.931740783040638|-1.7068816351768|1|0|False|1|1
30340|N'-methyl-4-propan-2-ylsulfonylbenzohydrazide|CNNC(=O)c1ccc(S(=O)(=O)C(C)C)cc1|17|256.32699999999994|0.7328999999999999|75.27|4|2|0.3636363636363636|4|1|1|17|0|0.7788572186090814|0.4785166507670902|2.0737527356867105|-1.4455181732016646|1|0|False|1|1
30341|N'-propan-2-yl-4-propan-2-ylsulfonylbenzohydrazide|CC(C)NNC(=O)c1ccc(S(=O)(=O)C(C)C)cc1|19|284.381|1.5114999999999998|75.27|4|2|0.4615384615384615|5|1|1|19|0|0.803731673707046|0.5140384326653092|2.1746954050629785|-1.6395648894374897|1|0|False|1|1
30342|6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline|COc1cc2c(cc1OC)C(c1ccc(S(=O)(=O)C(C)C)cc1)NCC2|26|375.4900000000001|3.1210000000000013|64.63|5|1|0.4|5|3|2|26|2|0.8698432756339416|0.8196535858845695|2.75062679115225|-0.2051869764396922|1|0|False|1|1
30343|6,7-dimethoxy-2-methyl-1-(4-propan-2-ylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(c1ccc(S(=O)(=O)C(C)C)cc1)[NH+](C)CC2|27|390.52500000000015|2.0461|57.04|4|1|0.4285714285714285|5|3|2|27|4|0.8490035125141759|0.7737688139928854|3.86095248084695|-0.3408795048211853|1|0|False|1|1
30344|6,7-dimethoxy-2-methyl-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(c1ccc(S(=O)(=O)C(C)C)cc1)N(C)CC2|27|389.51700000000017|3.4632000000000023|55.84|5|0|0.4285714285714285|5|3|2|27|2|0.7838130263704979|0.6782436949145175|2.732998887227234|-0.4043403572368149|1|0|False|1|1
30345|5-(4-propan-2-ylsulfonylphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline|CC(C)S(=O)(=O)c1ccc(C2=NCCc3cc4c(cc32)OCO4)cc1|25|357.4310000000001|2.9909000000000017|64.96000000000001|5|0|0.3157894736842105|3|4|2|25|0|0.8470140902433297|0.626242404908067|2.5379922979317886|-0.2081740546201719|1|0|False|1|1
30346|5-(4-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline|CC(C)S(=O)(=O)c1ccc(C2NCCc3cc4c(cc32)OCO4)cc1|25|359.4470000000001|2.8325000000000014|64.63000000000001|5|1|0.3684210526315789|3|4|2|25|2|0.9129051813367632|0.7466759606997098|2.916882151083|-0.1106842487876119|1|0|False|1|1
30348|6-methyl-5-(4-propan-2-ylsulfonylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline|CC(C)S(=O)(=O)c1ccc(C2c3cc4c(cc3CCN2C)OCO4)cc1|26|373.4740000000002|3.1747000000000014|55.84|5|0|0.4|3|4|2|26|2|0.8271176633597802|0.6189337931919936|2.892963961858257|-0.3211320952943192|1|0|False|1|1
30351|dimethyl-[2-[2-(phenoxymethyl)-3H-benzimidazol-1-ium-1-yl]ethyl]azanium;dichloride|C[NH+](C)CC[n+]1c(COc2ccccc2)[nH]c2ccccc21|22|297.4020000000001|1.1789000000000016|33.34|1|2|0.2777777777777778|6|3|3|22|0|0.6582395670461217|0.4019809420687618|3.2541774437252187|-0.1155380146494591|1|0|False|1|1
30352|N,N-dimethyl-2-[2-(phenoxymethyl)-3H-benzimidazol-1-ium-1-yl]ethanamine|CN(C)CC[n+]1c(COc2ccccc2)[nH]c2ccccc21|22|296.39400000000006|2.596|32.14|2|1|0.2777777777777778|6|3|3|22|0|0.7091542877355997|0.4818241210151204|2.4928683091098343|-0.3910783397552773|1|0|False|1|1
30353|dimethyl-[3-[2-(phenoxymethyl)-3H-benzimidazol-1-ium-1-yl]propyl]azanium;dichloride|C[NH+](C)CCC[n+]1c(COc2ccccc2)[nH]c2ccccc21|23|311.4290000000001|1.569000000000001|33.34|1|2|0.3157894736842105|7|3|3|23|0|0.6381367431612385|0.4103525025830021|3.261796948633994|-0.0876309471395695|1|0|False|1|1
30354|N,N-dimethyl-3-[2-(phenoxymethyl)-3H-benzimidazol-1-ium-1-yl]propan-1-amine|CN(C)CCC[n+]1c(COc2ccccc2)[nH]c2ccccc21|23|310.42100000000005|2.9861000000000004|32.14|2|1|0.3157894736842105|7|3|3|23|0|0.680460796453164|0.489763557593351|2.4602017706776227|-0.4206642847706565|1|0|False|1|1
30356|1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine|CN1CCN(C2Cc3ccccc3Sc3ccc([N+](=O)[O-])cc32)CC1|25|355.4630000000002|3.590600000000003|49.620000000000005|5|0|0.3684210526315789|2|4|2|25|2|0.6085721363784558|0.5500056896032569|2.8910946917113858|-0.887996047788992|1|0|False|1|1
30357|1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol;chloride|COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3|26|356.4420000000002|3.314700000000002|47.92|4|1|0.4285714285714285|3|4|2|26|2|0.8574154794300225|0.6772080452668208|3.469855637306096|1.934895020870247|1|0|False|1|1
30358|1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol|COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3|26|356.4420000000002|3.314700000000002|47.92|4|1|0.4285714285714285|3|4|2|26|2|0.8574154794300225|0.6772080452668208|3.469855637306096|1.934895020870247|1|0|False|1|1
30359|2-amino-3-(5-methoxy-1H-indol-3-yl)propan-1-ol|COc1ccc2[nH]cc(CC(N)CO)c2c1|16|220.272|1.0386|71.27|3|3|0.3333333333333333|4|2|2|16|2|0.7205595962442822|0.5095563120327998|2.581854623190768|0.2935844987088375|1|0|False|1|1
30363|2,3,4,5,6-pentachlorobenzonitrile|N#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|13|275.349|4.825279999999999|23.79|1|0|0.0|0|1|1|13|0|0.4913985904462848|0.1511999741072245|2.6313362535053297|-0.7194710045095538|1|0|False|1|1
30378|(1-benzylcyclohexyl)-trimethylazanium;iodide|C[N+](C)(C)C1(Cc2ccccc2)CCCCC1|17|232.391|3.638200000000003|0.0|0|0|0.625|3|2|1|17|0|0.698034101875509|0.2012595896651568|2.8119290818405567|0.2083224836075294|1|0|False|1|1
30379|(1-benzylcyclohexyl)-trimethylazanium|C[N+](C)(C)C1(Cc2ccccc2)CCCCC1|17|232.391|3.638200000000003|0.0|0|0|0.625|3|2|1|17|0|0.698034101875509|0.2012595896651568|2.8119290818405567|0.2083224836075294|1|0|False|1|1
30380|N-(1-benzylcyclopentyl)formamide|O=CNC1(Cc2ccccc2)CCCC1|15|203.285|2.2879000000000005|29.1|1|1|0.4615384615384615|4|2|1|15|0|0.7473115921718804|0.2208083859903375|2.455756895027694|0.4465455543006534|1|0|False|1|1
30381|(1-benzylcyclopentyl)-trimethylazanium;iodide|C[N+](C)(C)C1(Cc2ccccc2)CCCC1|16|218.36399999999995|3.2481000000000018|0.0|0|0|0.6|3|2|1|16|0|0.6832223447699373|0.1979637612954435|2.870151552271409|0.2430882313954375|1|0|False|1|1
30382|(1-benzylcyclopentyl)-trimethylazanium|C[N+](C)(C)C1(Cc2ccccc2)CCCC1|16|218.36399999999995|3.2481000000000018|0.0|0|0|0.6|3|2|1|16|0|0.6832223447699373|0.1979637612954435|2.870151552271409|0.2430882313954375|1|0|False|1|1
30399|6-anilino-1H-1,3,5-triazine-2,4-dione|O=c1nc(Nc2ccccc2)[nH]c(=O)[nH]1|15|204.189|0.2017999999999998|90.64|4|3|0.0|2|2|2|15|0|0.6513850350981276|0.4974796146319583|2.246656553508746|-1.089707982031|1|0|False|1|1
30400|magnesium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate|CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I|21|626.9340000000002|1.805|89.53999999999999|4|1|0.25|3|1|1|21|0|0.5188351301993581|0.4999045926790221|3.5051652459764355|-0.803613621407757|0|0|False|1|1
30401|7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO|23|332.76200000000006|2.655400000000001|52.900000000000006|3|1|0.1764705882352941|3|3|2|23|0|0.9391447967870424|0.5808203339276388|2.333724388358449|-0.928890833535174|1|0|False|1|1
30402|6-methoxy-3-phenyl-2H-1,3-benzoxazin-4-one|COc1ccc2c(c1)C(=O)N(c1ccccc1)CO2|19|255.273|2.6919000000000004|38.77|3|0|0.1333333333333333|2|3|2|19|0|0.8277801671352545|0.3841887955588581|1.992872999468572|-0.7935496602272736|1|0|False|1|1
30403|6-chloro-3-(4-chlorophenyl)-2H-1,3-benzoxazin-4-one|O=C1c2cc(Cl)ccc2OCN1c1ccc(Cl)cc1|19|294.137|3.9901000000000018|29.54|2|0|0.0714285714285714|1|3|2|19|0|0.7955529055694923|0.2864602358557038|2.0876412512168248|-1.1223953212057054|1|0|False|1|1
30404|3-(3,4-dichlorophenyl)-2H-1,3-benzoxazin-4-one|O=C1c2ccccc2OCN1c1ccc(Cl)c(Cl)c1|19|294.13699999999994|3.9901000000000018|29.54|2|0|0.0714285714285714|1|3|2|19|0|0.7955529055694923|0.2864602358557038|2.132961764037338|-1.2663431766915263|1|0|False|1|1
30405|6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one|O=C1c2cc([N+](=O)[O-])ccc2OCN1c1ccc([N+](=O)[O-])cc1|23|315.24100000000004|2.4997000000000007|115.82|6|0|0.0714285714285714|3|3|2|23|0|0.6343168063048376|0.5324634943597288|2.341783282589219|-1.155337600964278|1|0|False|1|1
30406|6,8-dichloro-3-phenyl-2H-1,3-benzoxazin-4-one|O=C1c2cc(Cl)cc(Cl)c2OCN1c1ccccc1|19|294.137|3.990100000000002|29.54|2|0|0.0714285714285714|1|3|2|19|0|0.7955529055694923|0.2864602358557038|2.295697661473236|-1.061498528304158|1|0|False|1|1
30407|2-(2-chloroethyl)-3-phenyl-2H-1,3-benzoxazin-4-one|O=C1c2ccccc2OC(CCCl)N1c1ccccc1|20|287.746|3.6808000000000014|29.54|2|0|0.1875|3|3|2|20|2|0.8060688224050598|0.3297811688032094|2.7815573278492582|-0.2832265303004949|1|0|False|1|1
30409|6-nitro-3-propyl-2H-1,3-benzoxazin-4-one|CCCN1COc2ccc([N+](=O)[O-])cc2C1=O|17|236.22699999999995|1.7969|72.68|4|0|0.3636363636363636|3|2|1|17|0|0.5921085371464463|0.3754535617418363|2.3670302479616705|-1.3257826835836|1|0|False|1|1
30410|2-(4-ethoxyphenyl)-3-phenyl-2H-1,3-benzoxazin-4-one|CCOc1ccc(C2Oc3ccccc3C(=O)N2c2ccccc2)cc1|26|345.398|4.823300000000004|38.77|3|0|0.1363636363636363|4|4|3|26|2|0.6801382350426554|0.5329664543598219|2.4684244632170262|-0.6475443213437614|1|0|False|1|1
30430|2-methyl-3-phenyl-2H-1,3-benzoxazin-4-one|CC1Oc2ccccc2C(=O)N1c1ccccc1|18|239.274|3.0718000000000014|29.54|2|0|0.1333333333333333|1|3|2|18|2|0.7650053469629409|0.269099781049989|2.507275597502989|-0.2291733082755443|1|0|False|1|1
30431|3-phenyl-2H-1,3-benzoxazin-4-one|O=C1c2ccccc2OCN1c1ccccc1|17|225.247|2.683300000000001|29.54|2|0|0.0714285714285714|1|3|2|17|0|0.7463580817609997|0.2642823679425917|1.9285302741482493|-0.8194571064434117|1|0|False|1|1
30432|3-(4-chlorophenyl)-2H-1,3-benzoxazin-4-one|O=C1c2ccccc2OCN1c1ccc(Cl)cc1|18|259.69199999999995|3.336700000000002|29.54|2|0|0.0714285714285714|1|3|2|18|0|0.7861254487024097|0.2753992637279816|2.004131402323276|-1.1179975220865|1|0|False|1|1
30433|3-(4-ethoxyphenyl)-2-methyl-2H-1,3-benzoxazin-4-one|CCOc1ccc(N2C(=O)c3ccccc3OC2C)cc1|21|283.327|3.470500000000002|38.77|3|0|0.2352941176470588|3|3|2|21|2|0.8654358824308387|0.4301691117855443|2.5743343836592203|-0.5235209553147046|1|0|False|1|1
30434|3-(4-ethoxyphenyl)-2H-1,3-benzoxazin-4-one|CCOc1ccc(N2COc3ccccc3C2=O)cc1|20|269.3|3.0820000000000016|38.77|3|0|0.1875|3|3|2|20|0|0.8591453987864485|0.4227028105503376|2.012529057990907|-1.0374666993573396|1|0|False|1|1
30435|6-nitro-3-phenyl-2H-1,3-benzoxazin-4-one|O=C1c2cc([N+](=O)[O-])ccc2OCN1c1ccccc1|20|270.244|2.591500000000001|72.67999999999999|4|0|0.0714285714285714|2|3|2|20|0|0.6207041996755841|0.5149401003838557|2.152553042355001|-1.34212451839507|1|0|False|1|1
30438|3-[(4-methylpiperidin-1-yl)methyl]-1H-indole|CC1CCN(Cc2c[nH]c3ccccc23)CC1|17|228.339|3.3998000000000017|19.03|1|1|0.4666666666666667|2|3|2|17|0|0.8343507926754213|0.2581945483837163|1.8430773510713256|-0.951902258045084|1|0|False|1|1
30439|diethyl-[2-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyloxy)ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3|23|315.4370000000002|2.1282000000000005|46.53|2|2|0.5263157894736842|6|3|2|23|0|0.8023376770569028|0.4949187574397131|3.2964852275192875|-0.4526951210896522|1|0|True|1|1
30441|2-(3-benzoylanilino)benzoic acid|O=C(c1ccccc1)c1cccc(Nc2ccccc2C(=O)O)c1|24|317.3440000000001|4.359400000000003|66.4|3|2|0.0|5|3|3|24|0|0.6861934932042479|0.723795987622671|1.6853746100100846|-0.7147450959188375|1|0|False|1|1
30442|2-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide|CC(Cc1cccc(C(F)(F)F)c1)NC(=O)Cc1ccccc1|23|321.342|3.995300000000002|29.1|1|1|0.2777777777777778|5|2|2|23|2|0.88607372479434|0.3665213336894687|2.248694286200884|-1.2562835934014045|1|0|False|1|1
30445|N-(1-benzylcyclohexyl)-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNC1(Cc2ccccc2)CCCCC1|21|288.4790000000001|3.863400000000002|15.27|2|1|0.6842105263157895|8|2|1|21|0|0.781108412904491|0.2537743999608585|2.292790404795348|-0.4386883863514809|1|0|False|1|1
30449|1-(7-nitro-1,4-dihydro-2,3-benzoxazin-3-yl)ethanone|CC(=O)N1Cc2ccc([N+](=O)[O-])cc2CO1|16|222.2|1.3885|72.68|4|0|0.3|1|2|1|16|0|0.5312625560048043|0.3165967776841607|2.871995328495185|-0.9821355298536124|1|0|False|1|1
30450|1-(7-nitro-1,4-dihydro-2,3-benzoxazin-3-yl)propan-1-one|CCC(=O)N1Cc2ccc([N+](=O)[O-])cc2CO1|17|236.22699999999995|1.7786|72.68|4|0|0.3636363636363636|2|2|1|17|0|0.5791541551551548|0.3475079507247606|2.863753652216989|-1.1103955608428706|1|0|False|1|1
30452|7-nitro-3-(2-pyridin-1-ium-4-ylethyl)-1,4-dihydro-2,3-benzoxazine;chloride|O=[N+]([O-])c1ccc2c(c1)CON(CCc1cc[nH+]cc1)C2|21|286.311|1.8988|69.75|4|0|0.2666666666666666|4|3|2|21|0|0.6355337656919772|0.5895215710135869|3.825446142500265|-0.8680080748264952|1|0|False|1|1
30453|7-nitro-3-(2-pyridin-4-ylethyl)-1,4-dihydro-2,3-benzoxazine|O=[N+]([O-])c1ccc2c(c1)CON(CCc1ccncc1)C2|21|285.303|2.4797|68.5|5|0|0.2666666666666666|4|3|2|21|0|0.6373539074372471|0.6144425227874298|2.753840089536835|-1.162224927444819|1|0|False|1|1
30456|7-chloro-1,4-dihydro-2,3-benzoxazine-3-carboxamide|NC(=O)N1Cc2ccc(Cl)cc2CO1|14|212.636|1.6659000000000002|55.56|2|1|0.2222222222222222|0|2|1|14|0|0.7113158573955137|0.2435476551062501|2.8568770353962805|-0.8062705277575356|1|0|False|1|1
30459|3-(3-azabicyclo[3.2.2]nonan-3-yl)-2-methyl-1,1-diphenylpropan-1-ol|CC(CN1CC2CCC(CC2)C1)C(O)(c1ccccc1)c1ccccc1|26|349.51800000000003|4.6806000000000045|23.47|2|1|0.5|5|5|2|26|2|0.8470110584340586|0.4303870221146621|3.5843901276466816|-0.2524728262980423|1|0|False|1|1
30461|6-amino-3-propyl-2H-1,3-benzoxazin-4-one|CCCN1COc2ccc(N)cc2C1=O|15|206.24499999999995|1.4709|55.56|3|1|0.3636363636363636|2|2|1|15|0|0.7453634443279018|0.3311182701564478|2.389422129792928|-0.7226246603235267|1|0|False|1|1
30463|6-(dimethylamino)-3-propyl-2H-1,3-benzoxazin-4-one|CCCN1COc2ccc(N(C)C)cc2C1=O|17|234.29899999999995|1.9547|32.78|3|0|0.4615384615384615|3|2|1|17|0|0.8010957821969945|0.2727887094072524|2.40850684370635|-1.0564975516137762|1|0|True|1|1
30466|1-(3,4-dichlorophenyl)-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine|CCN1CCCC(Nc2cc(C)nc(N=C(N)Nc3ccc(Cl)c(Cl)c3)n2)C1|28|422.3640000000002|4.0463200000000015|91.46|5|3|0.4210526315789473|5|3|2|28|2|0.4976285745128629|0.7794019296299924|3.0774950362246702|-1.841181851868304|1|0|False|1|1
30467|[(1R,2S)-2-(2,6-dichlorophenoxy)cyclopropyl]azanium;chloride|[NH3+]C1CC1Oc1c(Cl)cccc1Cl|13|219.091|1.755|36.870000000000005|1|1|0.3333333333333333|2|2|1|13|4|0.8077548652247529|0.2069393215073231|3.75071489390638|-0.0499381945127|1|0|False|1|1
30468|(1R,2S)-2-(2,6-dichlorophenoxy)cyclopropan-1-amine|NC1CC1Oc1c(Cl)cccc1Cl|13|218.08300000000003|2.4718|35.25|2|1|0.3333333333333333|2|2|1|13|4|0.8269178844863986|0.2475570328949342|3.0171496191811054|0.1210472078284922|1|0|False|1|1
30469|trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium;dibromide|Cc1ccc(OP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C)cc1|24|358.46700000000016|2.0735200000000007|50.36|2|2|0.6470588235294118|10|1|1|24|0|0.4966474497864539|0.2852811306409695|3.279084005913095|0.0815436070098416|1|0|False|1|1
30470|trimethyl-[2-[[(4-methylphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium|Cc1ccc(OP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C)cc1|24|358.46700000000016|2.0735200000000007|50.36|2|2|0.6470588235294118|10|1|1|24|0|0.4966474497864539|0.2852811306409695|3.279084005913095|0.0815436070098416|1|0|False|1|1
30471|2-[[(2-methoxyphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl-trimethylazanium;dibromide|COc1ccccc1OP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C|25|374.4660000000001|1.7737000000000007|59.59|3|2|0.6470588235294118|11|1|1|25|0|0.4567265511078629|0.3548136893414117|3.2982978492650457|0.22630809713062|1|0|False|1|1
30472|2-[[(2-methoxyphenoxy)-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl-trimethylazanium|COc1ccccc1OP(=O)(NCC[N+](C)(C)C)NCC[N+](C)(C)C|25|374.4660000000001|1.7737000000000007|59.59|3|2|0.6470588235294118|11|1|1|25|0|0.4567265511078629|0.3548136893414117|3.2982978492650457|0.22630809713062|1|0|False|1|1
30473|benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-dimethylazanium;dibromide|C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)Cc1ccccc1|40|569.6870000000004|5.594300000000006|93.5|4|2|0.4|17|3|3|40|0|0.0723552114953407|0.6741701238802812|3.2257665115745224|-0.224020378205595|0|0|False|1|1
30474|benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-dimethylazanium|C[N+](C)(CCCNP(=O)(NCCC[N+](C)(C)Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)Cc1ccccc1|40|569.6870000000004|5.594300000000006|93.5|4|2|0.4|17|3|3|40|0|0.0723552114953407|0.6741701238802812|3.2257665115745224|-0.224020378205595|0|0|False|1|1
30478|4-amino-3-methylsulfanyl-6-propan-2-yl-1,2,4-triazin-5-one|CSc1nnc(C(C)C)c(=O)n1N|13|200.267|0.1974000000000001|73.8|6|1|0.5714285714285714|2|1|1|13|0|0.5449311993811864|0.3744385392054131|2.8102745916377856|-1.7751251362124465|1|0|False|1|1
30479|4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one|CSc1nnc(C(C)(C)C)c(=O)n1N|14|214.294|0.3715|73.8|6|1|0.625|1|1|1|14|0|0.5398609311816175|0.3550661084249486|2.738338277999832|-1.94304678974215|1|0|False|1|1
30480|1-[4-methoxy-2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one;chloride|CCCC(=O)c1ccc(OC)cc1OCC[NH+]1CCOCC1|22|308.3980000000001|0.9719|49.2|4|1|0.5882352941176471|8|2|1|22|0|0.7272519533062417|0.4680347493430914|3.441485994549394|-0.3497493100572045|1|0|False|1|1
30481|1-[4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]butan-1-one|CCCC(=O)c1ccc(OC)cc1OCCN1CCOCC1|22|307.39000000000004|2.389|48.0|5|0|0.5882352941176471|8|2|1|22|0|0.690212790925737|0.414207988345495|2.0310552253186245|-1.0001169543481134|1|0|False|1|1
30482|1-[2-hydroxy-4-(2-piperidin-1-ium-1-ylethoxy)phenyl]ethanone;chloride|CC(=O)c1ccc(OCC[NH+]2CCCCC2)cc1O|19|264.3449999999999|1.0423999999999998|50.97|3|2|0.5333333333333333|5|2|1|19|0|0.7814225343362609|0.404267772775274|3.5934822768578503|0.0620004152425473|1|0|False|1|1
30483|1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]ethanone|CC(=O)c1ccc(OCCN2CCCCC2)cc1O|19|263.3369999999999|2.4595000000000007|49.77|4|1|0.5333333333333333|5|2|1|19|0|0.8290513909392605|0.4716805922640218|1.9250822768578504|-0.6102068382291371|1|0|False|1|1
30490|(1-phenylcyclohexyl)benzene|c1ccc(C2(c3ccccc3)CCCCC2)cc1|18|236.35799999999992|4.936800000000003|0.0|0|0|0.3333333333333333|2|3|2|18|0|0.6927219286357352|0.2648045084855744|1.809123118299606|0.1386962483708499|1|0|False|1|1
30491|5-bromo-1,2-dimethyl-4-nitroimidazole|Cc1nc([N+](=O)[O-])c(Br)n1C|11|220.026|1.39922|60.96|4|0|0.4|1|1|1|11|0|0.5303306369970192|0.3094183607248522|3.0750739626708565|-1.6497201899982366|1|0|False|1|1
30493|3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enenitrile|COc1ccc(C=C(C#N)c2ccccc2)cc1OC|20|265.312|3.7679800000000014|42.25|3|0|0.1176470588235294|4|2|2|20|0|0.6239482328803493|0.4552380777653694|1.8346769289946785|-0.7522027593239898|1|0|False|1|1
30494|3-ethyl-5-phenylheptane-3,5-diol|CCC(O)(CC)CC(O)(CC)c1ccccc1|17|236.355|3.2254000000000023|40.46|2|2|0.6|6|1|1|17|2|0.7958238400927645|0.3139379816788215|3.048782361790015|-0.0771594430945235|1|0|False|1|1
30495|4-ethyl-2-(4-fluorophenyl)hexane-2,4-diol|CCC(O)(CC)CC(C)(O)c1ccc(F)cc1|17|240.318|2.974400000000001|40.46|2|2|0.5714285714285714|5|1|1|17|2|0.8303212497820212|0.3120809719842013|3.0167419604522223|-0.5324409414322882|1|0|False|1|1
30496|2-(4-chlorophenyl)-4-ethylhexane-2,4-diol|CCC(O)(CC)CC(C)(O)c1ccc(Cl)cc1|17|256.773|3.4887000000000024|40.46|2|2|0.5714285714285714|5|1|1|17|2|0.8467517872006524|0.3184962099575841|3.008797345067606|-0.4002729048094058|1|0|False|1|1
30497|2-(4-bromophenyl)-4-ethylhexane-2,4-diol|CCC(O)(CC)CC(C)(O)c1ccc(Br)cc1|17|301.224|3.597800000000002|40.46|2|2|0.5714285714285714|5|1|1|17|2|0.8721525380950398|0.3341728038119326|3.0913296527599137|-0.2406908297628764|1|0|False|1|1
30498|2-methyl-4-phenylhexane-2,4-diol|CCC(O)(CC(C)(C)O)c1ccccc1|15|208.301|2.4452000000000007|40.46|2|2|0.5384615384615384|4|1|1|15|2|0.7975506063433593|0.2930649824118218|2.81838734356943|0.04762124674094|1|0|False|1|1
30499|2-[(dimethylamino)methyl]-4-phenylphenol|CN(C)Cc1cc(-c2ccccc2)ccc1O|17|227.307|3.1208000000000022|23.47|2|1|0.2|3|2|2|17|0|0.8704758457538385|0.3487888467398444|1.7182185049174803|-0.2795325783720176|1|0|True|1|1
30500|N-[2-(diethylamino)ethyl]-4-propan-2-ylsulfonylbenzamide|CCN(CC)CCNC(=O)c1ccc(S(=O)(=O)C(C)C)cc1|22|326.4620000000001|1.9403|66.48|4|1|0.5625|8|1|1|22|0|0.7926760783542961|0.51564964010379|2.002600019507488|-1.7904965679935136|1|0|False|1|1
30501|1-(4-propan-2-ylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol|CC(C)S(=O)(=O)c1ccc(C2NCC(O)c3cc(O)ccc32)cc1|24|347.4360000000001|2.3003|86.63000000000001|5|3|0.3333333333333333|3|3|2|24|4|0.7930413985890491|0.6778955468872012|3.338204191643816|0.1808158810631126|1|0|False|1|1
30502|3-(2-methoxyphenyl)-2-phenylprop-2-enoic acid|COc1ccccc1C=C(C(=O)O)c1ccccc1|19|254.285|3.320400000000001|46.53|2|1|0.0625|4|2|2|19|0|0.6721569501850948|0.4478357382647882|1.791595097370671|-0.1950670749168158|1|0|False|1|1
30505|1-(1-bromo-2,2-diphenylethenyl)-4-ethylbenzene|CCc1ccc(C(Br)=C(c2ccccc2)c2ccccc2)cc1|23|363.29800000000006|6.5605000000000055|0.0|0|0|0.0909090909090909|4|3|3|23|0|0.4605746617328691|0.3750152736373992|1.965354698346968|-0.2892195788162131|0|0|False|1|1
30506|1-ethyl-4-(1-nitro-2,2-diphenylethenyl)benzene|CCc1ccc(C(=C(c2ccccc2)c2ccccc2)[N+](=O)[O-])cc1|25|329.39900000000006|5.442300000000005|43.14|2|0|0.0909090909090909|5|3|3|25|0|0.355110402425833|0.4507225753990094|2.165491620792027|-0.4201134912313519|0|0|False|1|1
30511|3-[2-(diethylamino)ethyl]-2H-1,3-benzoxazin-4-one|CCN(CC)CCN1COc2ccccc2C1=O|18|248.326|1.8205|32.78|3|0|0.5|5|2|1|18|0|0.7965597573268717|0.298488116076988|2.3046516250869367|-1.0792377903192665|1|0|False|1|1
30512|3,3-bis(3-fluorophenyl)prop-2-enyl-methylazanium;chloride|C[NH2+]CC=C(c1cccc(F)c1)c1cccc(F)c1|19|260.307|2.589700000000001|16.61|0|1|0.125|4|2|2|19|0|0.8698976955021134|0.2644593594763461|2.876023302498876|-0.5868155092900473|1|0|False|1|1
30513|3,3-bis(3-fluorophenyl)-N-methylprop-2-en-1-amine|CNCC=C(c1cccc(F)c1)c1cccc(F)c1|19|259.299|3.6159000000000017|12.03|1|1|0.125|4|2|2|19|0|0.8839823191272372|0.2753055044705649|2.230866892242465|-0.4319108082853105|1|0|False|1|1
30514|2-amino-1-[3-(trifluoromethyl)phenyl]ethanol|NCC(O)c1cccc(C(F)(F)F)c1|14|205.179|1.6975|46.25|2|2|0.3333333333333333|2|1|1|14|2|0.771384478340214|0.2626905669477358|2.4822264840543244|-0.5837242364596855|1|0|False|1|1
30516|N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline;iodide|CN(C)c1ccc(-c2sc3c([n+]2C)CCCCC3)cc1|20|287.45199999999994|3.5745000000000022|7.12|2|0|0.4705882352941176|2|3|2|20|0|0.6047920531834052|0.2085111087109585|2.8457595200877925|-0.7120175084068497|1|0|True|1|1
30517|N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline|CN(C)c1ccc(-c2sc3c([n+]2C)CCCCC3)cc1|20|287.45199999999994|3.5745000000000022|7.12|2|0|0.4705882352941176|2|3|2|20|0|0.6047920531834052|0.2085111087109585|2.8457595200877925|-0.7120175084068497|1|0|True|1|1
30520|4-[(4-hydroxynaphthalen-1-yl)diazenyl]benzoic acid|O=C(O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1|22|292.29400000000004|4.6590000000000025|82.25|4|2|0.0|3|3|3|22|0|0.6886236163934849|0.7632063894564857|2.147947533010932|-0.3740100389435818|1|0|True|1|1
30522|3-(2-azabicyclo[2.2.2]octan-2-yl)-1,1-diphenylbutan-1-ol|CC(CC(O)(c1ccccc1)c1ccccc1)N1CC2CCC1CC2|25|335.49100000000016|4.575500000000004|23.47|2|1|0.4782608695652174|5|5|2|25|2|0.8646449379973375|0.4246205125841042|3.656762872640402|-0.3168949021958039|1|0|False|1|1
30523|5-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-1,3-benzodioxole|CC(=CCOc1ccc2c(c1)OCO2)CCC1OC1(C)C|21|290.359|3.698000000000002|40.22|4|0|0.5294117647058824|6|3|1|21|2|0.5914412462717855|0.3924159071844332|3.0130872389395336|1.6384918788690812|1|0|False|1|1
30524|5-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-1,3-benzodioxole|CCC1(C)OC1CCC(C)=CCOc1ccc2c(c1)OCO2|22|304.386|4.088100000000003|40.22|4|0|0.5555555555555556|7|3|1|22|4|0.5617598875255334|0.3979624688179742|3.4644560835018936|1.66979687887685|1|0|False|1|1
30525|trimethyl-[3-[[phenoxy-[3-(trimethylazaniumyl)propylamino]phosphoryl]amino]propyl]azanium;dibromide|C[N+](C)(C)CCCNP(=O)(NCCC[N+](C)(C)C)Oc1ccccc1|25|372.4940000000001|2.5453|50.36|2|2|0.6666666666666666|12|1|1|25|0|0.3363489875080329|0.2803350230026438|3.2214609646834305|0.187260224765688|1|0|False|1|1
30526|trimethyl-[3-[[phenoxy-[3-(trimethylazaniumyl)propylamino]phosphoryl]amino]propyl]azanium|C[N+](C)(C)CCCNP(=O)(NCCC[N+](C)(C)C)Oc1ccccc1|25|372.4940000000001|2.5453|50.36|2|2|0.6666666666666666|12|1|1|25|0|0.3363489875080329|0.2803350230026438|3.2214609646834305|0.187260224765688|1|0|False|1|1
30527|benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium;dibromide|Cc1ccc(OP(=O)(NCCC[N+](C)(C)Cc2ccccc2)NCCC[N+](C)(C)Cc2ccccc2)cc1|38|538.7170000000003|5.994520000000006|50.36|2|2|0.4193548387096774|16|3|3|38|0|0.1335691125084054|0.4584368259640609|3.13191417201503|-0.0414717480488631|0|0|False|1|1
30528|benzyl-[3-[[[3-[benzyl(dimethyl)azaniumyl]propylamino]-(4-methylphenoxy)phosphoryl]amino]propyl]-dimethylazanium|Cc1ccc(OP(=O)(NCCC[N+](C)(C)Cc2ccccc2)NCCC[N+](C)(C)Cc2ccccc2)cc1|38|538.7170000000003|5.994520000000006|50.36|2|2|0.4193548387096774|16|3|3|38|0|0.1335691125084054|0.4584368259640609|3.13191417201503|-0.0414717480488631|0|0|False|1|1
30529|4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|Cc1nc(N)nc(C(Cl)(Cl)Cl)n1|12|227.48200000000003|1.5889199999999997|64.69|4|1|0.4|0|1|1|12|0|0.6837137929672042|0.3609404256829738|2.960724687958706|-0.9477422659303664|1|0|False|1|1
30530|8-chloro-2-methyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole|Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1|24|339.8700000000001|4.228720000000004|21.06|3|0|0.35|3|4|3|24|0|0.7117184185168994|0.4352112031911716|2.403911733755905|-1.2158441637865545|1|0|True|1|1
30533|(3,4-dichlorophenyl)-(3,4-dichlorophenyl)imino-oxidoazanium|[O-][N+](=Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1|19|336.005|6.225900000000002|38.43|2|0|0.0|2|2|2|19|0|0.3640959121283674|0.3414791935779632|2.5158445056546945|-1.061172752981321|0|0|True|1|1
30537|N-(2,4,6-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-amine|Cc1cc(C)c(NC2=NCCO2)c(C)c1|15|204.273|2.4099600000000008|33.620000000000005|3|1|0.4166666666666667|1|2|1|15|0|0.7617609535213158|0.2754574165952891|2.659171580342377|-0.6564969027042601|1|0|False|1|1
30538|4-fluoro-6,11-dihydrothiochromeno[4,3-b]indole|Fc1cccc2c1SCc1c-2[nH]c2ccccc12|18|255.317|4.5797000000000025|15.79|1|1|0.0666666666666666|0|4|3|18|0|0.6213695882316512|0.2514643173970367|2.4644203606798687|-0.3982695452028111|1|0|False|1|1
30539|2-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|Cc1cccc(C)c1OCC1=NCC[NH2+]1|15|205.28099999999995|0.6577399999999999|38.2|2|1|0.4166666666666667|3|2|1|15|0|0.7730816109784662|0.2608170517876724|3.5786468934014124|-0.5193110105725933|1|0|False|1|1
30540|2-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1H-imidazole|Cc1cccc(C)c1OCC1=NCCN1|15|204.273|1.6839399999999998|33.62|3|1|0.4166666666666667|3|2|1|15|0|0.812418712912585|0.315959877860797|2.453939916657225|-0.4863052603610598|1|0|False|1|1
30543|2-hydroxy-3,5-di(propan-2-yl)benzoic acid|CC(C)c1cc(C(=O)O)c(O)c(C(C)C)c1|16|222.284|3.337200000000002|57.53|2|2|0.4615384615384615|3|1|1|16|0|0.8242064371381896|0.3096965186908534|2.165050163903679|0.2830082169530689|1|0|False|1|1
30544|benzo[b]pyren-6-ylmethanol|OCc1c2ccccc2c2ccc3cccc4ccc1c2c43|22|282.34200000000004|5.229500000000003|20.23|1|1|0.0476190476190476|1|5|5|22|0|0.329541039583886|0.2074951973830215|2.103963830559538|0.4504972761941181|0|0|False|1|1
30559|N-but-3-yn-2-yl-2-chloro-N-phenylacetamide|C#CC(C)N(C(=O)CCl)c1ccccc1|15|221.68700000000004|2.2801|20.31|1|0|0.25|3|1|1|15|2|0.5666163922491928|0.1650110362202056|3.05217315032365|-0.8425975782974998|1|0|False|1|1
30560|(2-bromo-1-butoxyethyl)benzene|CCCCOC(CBr)c1ccccc1|14|257.171|3.939300000000003|9.23|1|0|0.5|6|1|1|14|2|0.5536910431106399|0.1571606695057689|2.4507105796884208|-0.1197933148413571|1|0|False|1|1
30561|(2-bromo-1-butan-2-yloxyethyl)benzene|CCC(C)OC(CBr)c1ccccc1|14|257.171|3.937700000000003|9.23|1|0|0.5|5|1|1|14|4|0.7258333045044275|0.1558426030301475|2.976224808203387|-0.0974178051363428|1|0|False|1|1
30562|[2-bromo-1-(2-ethylhexoxy)ethyl]benzene|CCCCC(CC)COC(CBr)c1ccccc1|18|313.279|5.355600000000005|9.23|1|0|0.625|9|1|1|18|4|0.5579765382978691|0.1432619069259118|2.98290910899742|0.302312039409946|0|0|False|1|1
30563|1-(2-bromo-1-butan-2-yloxyethyl)-3-chlorobenzene|CCC(C)OC(CBr)c1cccc(Cl)c1|15|291.616|4.591100000000004|9.23|1|0|0.5|5|1|1|15|4|0.7209590334093283|0.1618608617073902|3.133792567177484|-0.5908674355407134|1|0|False|1|1
30564|1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-chlorobenzene|CCCCC(CC)COC(CBr)c1cccc(Cl)c1|19|347.72400000000005|6.009000000000005|9.23|1|0|0.625|9|1|1|19|4|0.4970276513584377|0.147875276187852|3.1160507969389704|-0.1082918711485721|0|0|False|1|1
30565|4-[2-bromo-1-(2-ethylhexoxy)ethyl]-1,2-dichlorobenzene|CCCCC(CC)COC(CBr)c1ccc(Cl)c(Cl)c1|20|382.1690000000001|6.662400000000005|9.23|1|0|0.625|9|1|1|20|4|0.4340511051118741|0.1515527586707824|3.177766763464816|-0.0883821411063934|0|0|False|1|1
30566|1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene|CCCCCOC(CBr)c1ccc(C(C)C)cc1|18|313.27900000000005|5.452800000000005|9.23|1|0|0.625|8|1|1|18|2|0.4576906286278382|0.1611257621811375|2.5801431122958896|-0.0561640940632444|0|0|False|1|1
30568|1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene|CCCCCCCCOC(CBr)c1ccc(C(C)(C)C)cc1|22|369.3870000000001|6.797200000000007|9.23|1|0|0.7|10|1|1|22|2|0.32556204890211|0.1338130671295041|2.640925545382281|-0.2313611468624409|0|0|False|1|1
30571|1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene|CCCCOC(CBr)c1ccc(C2CCCC2)cc1|19|325.29000000000013|5.596900000000005|9.23|1|0|0.6470588235294118|7|2|1|19|2|0.4684294036028384|0.1686604407938257|2.65390725919912|-0.030642890587342|0|0|False|1|1
30572|1-(2-bromo-1-pentoxyethyl)-4-cyclopentylbenzene|CCCCCOC(CBr)c1ccc(C2CCCC2)cc1|20|339.3170000000002|5.987000000000005|9.23|1|0|0.6666666666666666|8|2|1|20|2|0.41762700170961|0.1651036782614668|2.648144861005756|0.0450716735956899|0|0|False|1|1
30574|1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene|CCCCC(CC)COC(CBr)c1ccc(C2CCCC2)cc1|23|381.3980000000002|7.013200000000007|9.23|1|0|0.7142857142857143|10|2|1|23|4|0.3960380764577001|0.1347544682957415|3.140460111676584|0.2841960085216752|0|0|False|1|1
30575|1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene|CCCCCOC(CBr)c1ccc(C2CCCCC2)cc1|21|353.3440000000002|6.377100000000006|9.23|1|0|0.6842105263157895|8|2|1|21|2|0.3892832629110324|0.1668882310851027|2.646285657303609|0.0263573329007047|0|0|False|1|1
30576|1-(2-bromo-1-hexoxyethyl)-4-cyclohexylbenzene|CCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1|22|367.3710000000002|6.767200000000006|9.23|1|0|0.7|9|2|1|22|2|0.3457323072547038|0.1496456425314235|2.653693976183039|0.0736326671106726|0|0|False|1|1
30578|1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclohexylbenzene|CCCCC(CC)COC(CBr)c1ccc(C2CCCCC2)cc1|24|395.4250000000002|7.403300000000007|9.23|1|0|0.7272727272727273|10|2|1|24|4|0.3750232394023244|0.1353104037173523|3.1359431700567075|0.2578574464583137|0|0|False|1|1
30579|1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-cyclohexylbenzene|CCCCC(CC)COC(CBr)c1cccc(C2CCCCC2)c1|24|395.4250000000002|7.403300000000007|9.23|1|0|0.7272727272727273|10|2|1|24|4|0.3750232394023244|0.1353104037173523|3.21490036069216|0.3561039733230263|0|0|False|1|1
30580|3-methyl-4-[2,2,2-trichloro-1-(4-hydroxy-2-methylphenyl)ethyl]phenol|Cc1cc(O)ccc1C(c1ccc(O)cc1C)C(Cl)(Cl)Cl|21|345.6529999999999|5.216740000000003|40.46|2|2|0.25|2|2|2|21|0|0.7328517060772961|0.4237740079326794|2.73149829076184|0.1694468999715952|0|0|False|1|1
30589|2-hydroxy-2-oxoacetate;2-phenyl-N-(4-pyrrolidin-1-ium-1-ylbutyl)aniline|c1ccc(-c2ccccc2NCCCC[NH+]2CCCC2)cc1|22|295.44999999999993|3.224400000000001|16.47|1|2|0.4|7|3|2|22|0|0.7498412782255102|0.3198830410469986|3.1117135669769667|-0.5462760402564636|1|0|False|1|1
30590|2-phenyl-N-(4-pyrrolidin-1-ylbutyl)aniline|c1ccc(-c2ccccc2NCCCCN2CCCC2)cc1|22|294.4419999999999|4.641500000000002|15.27|2|1|0.4|7|3|2|22|0|0.7482710607675458|0.373548355817309|1.7310946858580856|-1.126125052229282|1|0|False|1|1
30597|[2-(3-chloroanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium;chloride|C=CC[NH+](CC=C)CC(=O)Nc1cccc(Cl)c1|18|265.764|1.5354|33.54|1|2|0.2142857142857142|7|1|1|18|0|0.7206987512528019|0.2517342753440255|3.5803255798380693|-1.2133323226253894|1|0|False|1|1
30598|2-[bis(prop-2-enyl)amino]-N-(3-chlorophenyl)acetamide|C=CCN(CC=C)CC(=O)Nc1cccc(Cl)c1|18|264.75600000000003|2.952500000000001|32.34|2|1|0.2142857142857142|7|1|1|18|0|0.7682429875557163|0.3005615130984463|2.1988283490688385|-2.0934047233269446|1|0|False|1|1
30599|[2-(3-bromoanilino)-2-oxoethyl]-bis(prop-2-enyl)azanium;chloride|C=CC[NH+](CC=C)CC(=O)Nc1cccc(Br)c1|18|310.21500000000003|1.6445|33.54|1|2|0.2142857142857142|7|1|1|18|0|0.737796487502452|0.2644731445270157|3.654286195222684|-1.0151325305286667|1|0|False|1|1
30600|2-[bis(prop-2-enyl)amino]-N-(3-bromophenyl)acetamide|C=CCN(CC=C)CC(=O)Nc1cccc(Br)c1|18|309.207|3.061600000000001|32.34|2|1|0.2142857142857142|7|1|1|18|0|0.7852096669900951|0.31539783431116|2.2727889644534525|-1.8952049312302224|1|0|False|1|1
30601|2-[bis(prop-2-enyl)amino]-N-(4-bromophenyl)acetamide|C=CCN(CC=C)CC(=O)Nc1ccc(Br)cc1|18|309.207|3.061600000000001|32.34|2|1|0.2142857142857142|7|1|1|18|0|0.7852096669900951|0.31539783431116|2.204646502914992|-1.7553829081005556|1|0|False|1|1
30603|2-chloro-3-(3-chloro-2-methylphenyl)propanenitrile|Cc1c(Cl)cccc1CC(Cl)C#N|13|214.095|3.321900000000001|23.79|1|0|0.3|2|1|1|13|2|0.6924065119801638|0.1583342109068372|2.9806632604886243|-0.826055694493946|1|0|False|1|1
30607|9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol|CCCCCc1cc(O)c2c(c1)OC1(C)CCC3C1C2C3(C)C|23|314.469|5.4256000000000055|29.46|2|1|0.7142857142857143|4|4|1|23|8|0.7513007357671476|0.3023321018000897|3.9927744424390905|2.142179773906308|0|0|False|1|1
30609|2-(aziridin-1-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(N2CC2)nc(C(Cl)(Cl)Cl)n1|17|356.855|3.3450000000000006|41.68|4|0|0.5714285714285714|1|2|1|17|0|0.5713698574011924|0.3338251367127978|3.14438231610629|-0.9374904248480528|1|0|False|1|1
30611|2-methyl-1,3-dioxo-N-phenyl-4H-isoquinoline-4-carboxamide|CN1C(=O)c2ccccc2C(C(=O)Nc2ccccc2)C1=O|22|294.31000000000006|2.0211|66.48|3|1|0.1176470588235294|2|3|2|22|2|0.6804351209629359|0.5347540230557868|2.4239093065180253|-0.8148924629442909|1|0|False|1|1
30612|1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene|CCC(C)OC(CBr)c1ccc(Cl)cc1|15|291.616|4.591100000000004|9.23|1|0|0.5|5|1|1|15|4|0.7209590334093283|0.1618608617073902|3.050702135657783|-0.4399077801622532|1|0|False|1|1
30613|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine|CCCNCC1COc2ccccc2O1|15|207.273|1.826|30.49|3|1|0.5|4|2|1|15|2|0.7639459230036936|0.327014657991182|2.479217308604394|-0.2316349468353932|1|0|False|1|1
30620|2-methoxy-2,2-diphenylacetic acid|COC(C(=O)O)(c1ccccc1)c1ccccc1|18|242.274|2.661200000000001|46.53|2|1|0.1333333333333333|4|2|2|18|0|0.896136589171561|0.4398436563288295|1.966952077575625|-0.0002315649916555|1|0|False|1|1
30626|4-bromo-1,2-dimethyl-5-nitroimidazole|Cc1nc(Br)c([N+](=O)[O-])n1C|11|220.026|1.3992200000000004|60.96|4|0|0.4|1|1|1|11|0|0.5303306369970192|0.3094183607248522|3.132238797835692|-1.6186580794936|1|0|False|1|1
30627|6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid|COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC|23|325.36100000000005|2.0872|94.09|5|2|0.5|10|1|1|23|0|0.6397601439877718|0.4272199886469806|1.8461573553914168|-0.117285434964126|1|0|False|1|1
30630|6-bromo-4,4-dimethyl-1H-3,1-benzoxazin-2-one|CC1(C)OC(=O)Nc2ccc(Br)cc21|14|256.099|3.246300000000001|38.33|2|1|0.3|0|2|1|14|0|0.7732634406350363|0.236635926322349|2.5452838245585347|0.3436190699319285|1|0|False|1|1
30631|6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one|CC1(C)OC(=O)Nc2ccc(Cl)cc21|14|211.648|3.137200000000001|38.33|2|1|0.3|0|2|1|14|0|0.7161204862886296|0.225786473231343|2.4610226909552946|0.170714891491|1|0|False|1|1
30632|6,8-dichloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one|CC1(C)OC(=O)Nc2c(Cl)cc(Cl)cc21|15|246.093|3.790600000000002|38.33|2|1|0.3|0|2|1|15|0|0.755691894981587|0.2346848339053818|2.737387349573148|-0.0248915615494532|1|0|False|1|1
30634|6-bromo-1,4,4-trimethyl-3,1-benzoxazin-2-one|CN1C(=O)OC(C)(C)c2cc(Br)ccc21|15|270.12600000000003|3.2706000000000017|29.540000000000003|2|0|0.3636363636363636|0|2|1|15|0|0.7236798469018759|0.1889141799562023|2.525406195726994|0.00337257341128|1|0|False|1|1
30636|aziridin-1-yl-[3-[bis(2-chloroethyl)amino]-4-methylphenyl]methanone|Cc1ccc(C(=O)N2CC2)cc1N(CCCl)CCCl|19|301.217|2.734820000000001|23.32|2|0|0.5|6|2|1|19|0|0.5955951777203096|0.2429469346895691|2.3049196535836884|-1.3432638479873535|1|0|False|1|1
30640|2,5-dichloro-4-methylbenzoic acid|Cc1cc(Cl)c(C(=O)O)cc1Cl|12|205.04|3.000020000000001|37.3|1|1|0.125|1|1|1|12|0|0.7644290091073243|0.1935636156842708|1.788326176792454|-1.1756985475502997|1|0|False|1|1
30647|1,3-benzothiazole-2-sulfonic acid|O=S(=O)(O)c1nc2ccccc2s1|13|215.255|1.543|67.26|4|1|0.0|1|2|2|13|0|0.732611297653217|0.5277657344285772|2.2589935961626715|-1.5460105310323076|1|0|False|1|1
30654|triethyl-[2-[2-[2-(triethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium;diiodide|CC[N+](CC)(CC)CCOC(=O)c1ccccc1C(=O)OCC[N+](CC)(CC)CC|30|422.6100000000004|3.7532000000000014|52.60000000000001|4|0|0.6666666666666666|14|1|1|30|0|0.338418660453183|0.3481974787466376|2.9263307502265867|-0.1000469886324033|1|0|False|1|1
30655|triethyl-[2-[2-[2-(triethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium|CC[N+](CC)(CC)CCOC(=O)c1ccccc1C(=O)OCC[N+](CC)(CC)CC|30|422.6100000000004|3.7532000000000014|52.60000000000001|4|0|0.6666666666666666|14|1|1|30|0|0.338418660453183|0.3481974787466376|2.9263307502265867|-0.1000469886324033|1|0|False|1|1
30657|5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-amine|COc1ccc2c(c1OC)CCC(N)C2|15|207.273|1.5198|44.48|3|1|0.5|2|2|1|15|2|0.7993064335431012|0.314238053463754|2.689203222690308|0.9137186173375936|1|0|False|1|1
30658|5,6-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine|CNC1CCc2c(ccc(OC)c2OC)C1|16|221.29999999999995|1.7805|30.49|3|1|0.5384615384615384|3|2|1|16|2|0.8436512255859021|0.3144090539763504|2.659491546267692|0.7559527560735876|1|0|False|1|1
30659|5,6-dimethoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine|COc1ccc2c(c1OC)CCC(N(C)C)C2|17|235.327|2.1227|21.700000000000003|3|0|0.5714285714285714|3|2|1|17|2|0.8007697207322648|0.2490005612318326|2.648169325427672|0.4381807420278471|1|0|False|1|1
30662|(5,6-dihydroxynaphthalen-2-yl)-dimethylazanium;chloride|C[NH+](C)c1ccc2c(O)c(O)ccc2c1|15|204.249|1.027|44.900000000000006|2|3|0.1666666666666666|1|2|2|15|0|0.6073699637580032|0.3060380501983787|3.555972893663204|0.7422901693453201|1|0|True|1|1
30663|6-(dimethylamino)naphthalene-1,2-diol|CN(C)c1ccc2c(O)c(O)ccc2c1|15|203.241|2.317000000000001|43.7|3|2|0.1666666666666666|1|2|2|15|0|0.6988904641997197|0.420525125470619|2.0644854640196773|0.0738992284682533|1|0|True|1|1
30665|1-(4-fluorophenyl)-4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one;hydrochloride|COc1ccccc1OC1CCN(CCCC(=O)c2ccc(F)cc2)C1|26|357.425|3.950500000000004|38.77|4|0|0.3809523809523809|8|3|2|26|2|0.6707654592679568|0.5671380705355192|2.4281904065368654|-0.93115944691125|1|0|False|1|1
30666|1-(4-fluorophenyl)-4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one|COc1ccccc1OC1CCN(CCCC(=O)c2ccc(F)cc2)C1|26|357.425|3.950500000000004|38.77|4|0|0.3809523809523809|8|3|2|26|2|0.6707654592679568|0.5671380705355192|2.4281904065368654|-0.93115944691125|1|0|False|1|1
30667|2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole;hydrochloride|CC(Oc1c(Cl)cccc1Cl)C1=NCCN1|16|259.136|2.7624000000000004|33.62|3|1|0.3636363636363636|3|2|1|16|2|0.9050107141126124|0.3392812993878926|3.1813807770369227|-0.4289933783567123|1|0|False|1|1
30668|2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole|CC(Oc1c(Cl)cccc1Cl)C1=NCCN1|16|259.136|2.7624000000000004|33.62|3|1|0.3636363636363636|3|2|1|16|2|0.9050107141126124|0.3392812993878926|3.1813807770369227|-0.4289933783567123|1|0|False|1|1
30674|5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-amine|Cc1cccc(OCc2nnc(N)o2)c1|15|205.217|1.5392199999999998|74.17|5|1|0.2|3|2|2|15|0|0.8221337908202941|0.6324125380451939|2.171971043669748|-1.7793344860362397|1|0|False|1|1
30675|diethyl-[2-(2-phenylanilino)ethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCNc1ccccc1-c1ccccc1|20|269.41200000000003|2.690200000000001|16.47|1|2|0.3333333333333333|7|2|2|20|0|0.7898599869469971|0.3096817185914642|2.889019243667299|-0.5689222999748449|1|0|False|1|1
30676|N',N'-diethyl-N-(2-phenylphenyl)ethane-1,2-diamine|CCN(CC)CCNc1ccccc1-c1ccccc1|20|268.40400000000005|4.107300000000003|15.27|2|1|0.3333333333333333|7|2|2|20|0|0.8127531241302065|0.3629294700272892|1.751486087168626|-1.170200311798845|1|0|False|1|1
30678|2-[(3,4-diethoxyphenyl)methyl]guanidine|CCOc1ccc(CN=C(N)N)cc1OCC|17|237.303|1.2573999999999996|82.86|3|2|0.4166666666666667|6|1|1|17|0|0.5760259596706583|0.4211953028149194|2.046129429631064|-0.0914586622198882|1|0|False|1|1
30680|2-[(3,4-dipropoxyphenyl)methyl]guanidine|CCCOc1ccc(CN=C(N)N)cc1OCCC|19|265.3569999999999|2.0376|82.86|3|2|0.5|8|1|1|19|0|0.5563076289061348|0.4248520676075318|2.1388512657306133|-0.0276454345436895|1|0|False|1|1
30685|N-(2,6-diethylphenyl)-4,5-dihydro-1,3-oxazol-2-amine|CCc1cccc(CC)c1NC1=NCCO1|16|218.29999999999995|2.6095000000000006|33.620000000000005|3|1|0.4615384615384615|3|2|1|16|0|0.8457045762228101|0.324731459324938|2.65525349207074|-0.5391030450406437|1|0|False|1|1
30687|4-[(4-aminophenyl)diazenyl]-2,6-dimethylphenol|Cc1cc(N=Nc2ccc(N)cc2)cc(C)c1O|18|241.294|4.006640000000002|70.97|4|2|0.1428571428571428|2|2|2|18|0|0.6156526146334149|0.6072640598412598|2.426309579838067|-0.2737516426239778|1|0|True|1|1
30691|N-(2,6-dimethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine|COc1cccc(OC)c1NC1=NCCO1|16|222.244|1.5018999999999998|52.08|5|1|0.3636363636363636|3|2|1|16|0|0.8416660199084756|0.431455510739076|2.6229197128065245|-0.2176161718290374|1|0|False|1|1
30695|2,4-dichloro-1-[(4-chlorophenyl)methoxy]benzene|Clc1ccc(COc2ccc(Cl)cc2Cl)cc1|17|287.573|5.225800000000002|9.23|1|0|0.0769230769230769|3|2|2|17|0|0.7512172407717145|0.2106198166725211|1.46925023568671|-1.1094569406519297|0|0|False|1|1
30696|2,4,6-tris(2-phenylethenyl)-1,3,5-triazine|C(=Cc1nc(C=Cc2ccccc2)nc(C=Cc2ccccc2)n1)c1ccccc1|30|387.4860000000001|6.382800000000006|38.67|3|0|0.0|6|4|4|30|0|0.3850570307250938|0.5031278457098203|2.1984701393617367|-0.1108049328464566|0|0|False|1|1
30699|(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1|28|423.4720000000001|0.4754000000000007|125.9|8|2|0.3529411764705882|7|3|1|28|4|0.3656398276309724|0.3957781786077206|3.405713897351428|-0.3186849854534785|1|0|False|1|1
30701|(4-tert-butyl-1-phenylcyclohexyl)methyl-methylazanium;chloride|C[NH2+]CC1(c2ccccc2)CCC(C(C)(C)C)CC1|19|260.44499999999994|3.353900000000003|16.61|0|1|0.6666666666666666|3|2|1|19|0|0.8580837953702356|0.1787270920713978|3.1385226735680583|0.1510130286393631|1|0|False|1|1
30702|1-(4-tert-butyl-1-phenylcyclohexyl)-N-methylmethanamine|CNCC1(c2ccccc2)CCC(C(C)(C)C)CC1|19|259.43699999999995|4.380100000000004|12.03|1|1|0.6666666666666666|3|2|1|19|0|0.8491339151217746|0.1852972090212636|2.368692194613052|0.2728739153449895|1|0|False|1|1
30703|3-(1-phenylcyclohexyl)-3-azoniaspiro[5.5]undecane;chloride|c1ccc(C2([NH+]3CCC4(CCCCC4)CC3)CCCCC2)cc1|23|312.521|4.475200000000004|4.44|0|1|0.7272727272727273|2|4|1|23|0|0.8212892813663555|0.2426514929867593|3.987080970983493|0.1943970803634913|1|0|False|1|1
30704|3-(1-phenylcyclohexyl)-3-azaspiro[5.5]undecane|c1ccc(C2(N3CCC4(CCCCC4)CC3)CCCCC2)cc1|23|311.513|5.892300000000006|3.24|1|0|0.7272727272727273|2|4|1|23|0|0.6577211818108869|0.2252822654471129|2.9288595663012185|0.1118906705919261|0|0|False|1|1
30706|4-(diethylamino)-3,4-dihydro-2H-1-benzothiepin-5-one|CCN(CC)C1CCSc2ccccc2C1=O|17|249.379|3.0755000000000017|20.31|3|0|0.5|3|2|1|17|2|0.820845874199971|0.2517110228561566|3.080764845067608|-0.836072453473047|1|0|False|1|1
30708|4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzothiepin-5-one|O=C1c2ccccc2SCCC1CN1CCCCC1|19|275.417|3.467200000000002|20.31|3|0|0.5625|2|3|1|19|2|0.8240916495378876|0.2402760227951237|2.7774459704878325|-0.8048604044313736|1|0|False|1|1
30710|N-[3-[bis(2-hydroxyethyl)amino]-4-ethoxyphenyl]acetamide|CCOc1ccc(NC(C)=O)cc1N(CCO)CCO|20|282.34|0.8346999999999998|82.03|5|3|0.5|8|1|1|20|0|0.6578562684353826|0.4611090496450936|2.225565026160668|-1.1814460812184246|1|0|False|1|1
30711|2-methylsulfanyl-3-(morpholin-4-ylmethyl)-5,5-diphenylimidazol-4-one|CSC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCOCC1|27|381.50100000000026|2.7811000000000003|45.14|5|0|0.3333333333333333|4|4|2|27|0|0.8170278281074864|0.6217897441011211|2.641993926784467|-0.9185441924738996|1|0|False|1|1
30713|1-(5-methyl-1-quinoxalin-2-ylpyrazol-4-yl)ethanone|CC(=O)c1cnn(-c2cnc3ccccc3n2)c1C|19|252.277|2.3265200000000004|60.67|5|0|0.1428571428571428|2|3|3|19|0|0.6566042050617734|0.5618909001829564|2.207410481986056|-1.819445956835395|1|0|False|1|1
30714|1-(1-isoquinolin-3-yl-5-methylpyrazol-4-yl)ethanone|CC(=O)c1cnn(-c2cc3ccccc3cn2)c1C|19|251.289|2.931520000000001|47.78|4|0|0.1333333333333333|2|3|3|19|0|0.6578034723376945|0.5165793764920188|2.171448943524517|-1.5546786930810002|1|0|False|1|1
30717|5,12-dihydrophthalazino[3,2-b]phthalazine-7,14-dione|O=C1c2ccccc2CN2C(=O)c3ccccc3CN12|20|264.28399999999993|2.2134|40.620000000000005|2|0|0.125|0|4|2|20|0|0.7316730054881672|0.2844355650884995|2.4384462993702183|-0.15136473638275|1|0|False|1|1
30718|3-N,3-N,6-N,6-N,10-pentamethylacridin-10-ium-3,6-diamine|CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](C)c2c1|21|280.395|2.9495000000000013|10.36|2|0|0.2777777777777778|2|3|3|21|0|0.527584845357238|0.2623769718815492|2.646211524941453|-0.241595622663638|1|0|True|1|1
30721|6-(4-methylpiperazin-1-yl)-8-nitrobenzo[b][1,4]benzoxazepine|CN1CCN(C2=Nc3ccccc3Oc3ccc([N+](=O)[O-])cc32)CC1|25|338.36700000000013|3.026200000000001|71.21|6|0|0.2777777777777778|1|4|2|25|0|0.5902889208104968|0.500652545163883|2.4086396977151043|-0.911689402249368|1|0|False|1|1
30722|4-methyl-1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidin-2-one|CC1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1|17|238.203|0.9354|100.98|5|1|0.3333333333333333|3|2|1|17|2|0.4805068834097903|0.4449406105153192|3.646412205951405|-1.1668304444205173|1|0|False|1|1
30725|4-hexylbenzoic acid|CCCCCCc1ccc(C(=O)O)cc1|15|206.285|3.507600000000002|37.3|1|1|0.4615384615384615|6|1|1|15|0|0.7230613319860725|0.2458395722837254|1.4247935583643567|0.1845106982260533|1|0|False|1|1
30726|4-[(4-amino-2-methylphenyl)diazenyl]-2,6-dimethylphenol|Cc1cc(N)ccc1N=Nc1cc(C)c(O)c(C)c1|19|255.321|4.315060000000003|70.97|4|2|0.2|2|2|2|19|0|0.6194608329687276|0.6168542307287186|2.539047464234576|-0.5374742759704001|1|0|True|1|1
30729|3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O|32|454.5040000000001|2.0075|113.01|6|2|0.3043478260869565|6|4|2|32|8|0.2971036397217695|0.7764304471625685|3.5930481269649093|0.324561748196425|1|0|False|1|1
30749|N-[3-[[4-(dimethylamino)phenyl]diazenyl]phenyl]acetamide|CC(=O)Nc1cccc(N=Nc2ccc(N(C)C)cc2)c1|21|282.347|4.126400000000002|57.06|4|1|0.1875|4|2|2|21|0|0.8572088211128207|0.6917716303173952|2.199112460067111|-1.459889373003086|1|0|True|1|1
30754|2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile|CCNc1nc(NC(C)(C)C#N)nc(SC)n1|17|252.347|1.7393799999999997|86.52|7|2|0.6|5|1|1|17|0|0.7716699691776362|0.4271546074971092|3.055194341037881|-1.4628943829539238|1|0|False|1|1
30757|N-methyl-N-prop-2-ynyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine|C#CCN(C)C1CCCSc2ccccc21|16|231.364|3.178600000000002|3.24|2|0|0.4285714285714285|2|2|1|16|2|0.7192136801108874|0.2471795665114033|3.237923118174044|-1.1643059407496248|1|0|False|1|1
30759|4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one|CN1CCN(C2CCSc3ccccc3C2=O)CC1|19|276.4050000000001|1.9811|23.55|4|0|0.5333333333333333|1|3|1|19|2|0.782404162754264|0.2647767964285737|2.860079007450869|-0.658744217299463|1|0|False|1|1
30760|1-(3-chloro-4-cyanophenyl)-3-(diaminomethylidene)urea|N#Cc1ccc(NC(=O)N=C(N)N)cc1Cl|16|237.65|1.01698|117.29|2|3|0.0|1|1|1|16|0|0.499087417004584|0.2302584332476797|2.404791409158708|-1.9442622438482813|1|0|False|1|1
30761|1-(4-fluorophenyl)-4-[10-(trifluoromethyl)-3-azaspiro[5.5]undecan-3-yl]butan-1-one|O=C(CCCN1CCC2(CCCC(C(F)(F)F)C2)CC1)c1ccc(F)cc1|27|385.4450000000001|5.623300000000006|20.31|2|0|0.6666666666666666|5|3|1|27|2|0.4840614827113416|0.255065564250555|3.383096071288074|-0.6533662080246333|0|0|False|1|1
30770|2-[1-(1,3-benzodioxole-5-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc2c(c1)OCO2|27|367.35700000000014|3.002620000000001|86.99000000000001|6|1|0.2|4|4|3|27|0|0.7627867624125039|0.820852932055026|2.2946342614331634|-0.3926886357228667|1|0|False|1|1
30772|[ethoxy(phenyl)phosphoryl]sulfanylmethylbenzene|CCOP(=O)(SCc1ccccc1)c1ccccc1|19|292.34000000000003|4.474900000000003|26.3|3|0|0.2|6|2|2|19|2|0.7345113285940955|0.4316945980346277|2.833929916541779|-0.3878644552784105|1|0|False|1|1
30773|2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile|CCNc1nc(Cl)nc(NC(C)(C)C#N)n1|16|240.698|1.6708799999999997|86.52|6|2|0.5555555555555556|4|1|1|16|0|0.8326619538355065|0.4623951667399452|2.947183895741892|-1.1255195313628374|1|0|False|1|1
30774|2-hydroxy-2-(2,3,4,5,6-pentachlorophenyl)acetonitrile|N#CC(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|15|305.375|4.51058|44.02|2|1|0.125|1|1|1|15|2|0.4710950374947688|0.2704772720369523|3.559443882030968|-0.0558986479308133|1|0|False|1|1
30776|3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid|COc1ccc(C(=O)C(Br)=CC(=O)O)cc1|16|285.093|2.2413|63.60000000000001|3|1|0.0909090909090909|4|1|1|16|0|0.6803619246020128|0.425303767532994|2.300919495026328|0.0080799241815124|1|0|True|1|1
30781|2-phenyl-2-[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenoxy]acetic acid|O=C(O)C(Oc1c(I)cc(I)c(N2CCCC2=O)c1I)c1ccccc1|26|689.0250000000002|4.831900000000004|66.84|3|1|0.2222222222222222|5|3|2|26|2|0.457670163460783|0.6237313758604287|3.30674602192148|-0.5763416540295423|0|0|False|1|1
30783|2-[2,4,6-triiodo-3-(3-oxomorpholin-4-yl)phenyl]butanoic acid|CCC(C(=O)O)c1c(I)cc(I)c(N2CCOCC2=O)c1I|22|640.9810000000002|3.441800000000001|66.84|3|1|0.4285714285714285|4|2|1|22|2|0.5127303924536994|0.4552635825337677|3.744389139970522|-0.7380624625286548|0|0|False|1|1
30785|2-[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]acetic acid|O=C(O)Cc1c(I)cc(I)c(N2CCCC2=O)c1I|19|596.9280000000002|3.2543000000000024|57.61|2|1|0.3333333333333333|3|2|1|19|0|0.5455469572937309|0.3592922994475135|3.115572020447594|-0.5568046478012684|0|0|False|1|1
30787|2-[[2,4,6-triiodo-3-(3-oxomorpholin-4-yl)phenyl]methyl]butanoic acid|CCC(Cc1c(I)cc(I)c(N2CCOCC2=O)c1I)C(=O)O|23|655.0080000000003|3.516900000000001|66.84|3|1|0.4666666666666667|5|2|1|23|2|0.4941626409613019|0.4592276969427493|3.711681553570612|-0.4174914572609478|0|0|False|1|1
30789|2-[[2,4,6-triiodo-3-(2-oxopiperidin-1-yl)phenyl]methyl]butanoic acid|CCC(Cc1c(I)cc(I)c(N2CCCCC2=O)c1I)C(=O)O|23|653.0360000000003|4.670600000000003|57.61|2|1|0.5|5|2|1|23|2|0.4709578345375465|0.3676355537178304|3.542356491535873|-0.2436281501016911|0|0|False|1|1
30790|2-(3-amino-2,4,6-triiodophenyl)butanoic acid|CCC(C(=O)O)c1c(I)cc(I)c(N)c1I|16|556.907|3.660800000000002|63.31999999999999|2|2|0.3|3|1|1|16|2|0.4413167470207214|0.3816419232897013|3.6040954487067154|-0.1151456080278187|0|0|False|1|1
30792|2-[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]butanoic acid|CCC(C(=O)O)c1c(I)cc(I)c(N2CCCC2=O)c1I|21|624.9820000000002|4.205400000000003|57.61|2|1|0.4285714285714285|4|2|1|21|2|0.5113238838121423|0.3699584086323026|3.622611526516363|-0.5518893268508807|0|0|False|1|1
30794|2-phenyl-2-[2,4,6-triiodo-3-(2-oxomorpholin-4-yl)phenoxy]acetic acid|O=C1CN(c2c(I)cc(I)c(OC(C(=O)O)c3ccccc3)c2I)CCO1|27|705.024|4.068300000000002|76.07000000000001|5|1|0.2222222222222222|5|3|2|27|2|0.3741620011199613|0.7412879471402585|3.5025914942958405|-0.2717346269792592|0|0|False|1|1
30796|2-phenyl-2-[2,4,6-triiodo-3-(2-oxopiperidin-1-yl)phenoxy]acetic acid|O=C(O)C(Oc1c(I)cc(I)c(N2CCCCC2=O)c1I)c1ccccc1|27|703.0520000000002|5.222000000000004|66.84|3|1|0.2631578947368421|5|3|2|27|2|0.4345189380303648|0.6126728922658304|3.288557648141996|-0.5790268611802628|0|0|False|1|1
30797|3-(2-morpholin-4-ylethyl)-5-phenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one|O=C1C2CC2C(c2ccccc2)=NN1CCN1CCOCC1|22|299.3740000000001|1.2012|45.14|4|0|0.5294117647058824|4|4|1|22|4|0.8390722183146775|0.3833082198195984|3.1489156270352847|-1.0323389704406638|1|0|False|1|1
30798|2-(2-phenyl-1,3-benzodioxol-2-yl)acetic acid|O=C(O)CC1(c2ccccc2)Oc2ccccc2O1|19|256.257|2.7855000000000008|55.760000000000005|3|1|0.1333333333333333|3|3|2|19|0|0.9169874797689804|0.542855909646194|2.3386164959720706|0.1922919328276579|1|0|False|1|1
30801|2,2-bis(4-iodophenyl)acetic acid|O=C(O)C(c1ccc(I)cc1)c1ccc(I)cc1|18|464.0400000000001|4.112300000000002|37.3|1|1|0.0714285714285714|3|2|2|18|0|0.695292446671347|0.3982108111123827|2.195037272145761|-0.5706437119373888|1|0|False|1|1
30804|5-methyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxamide|Cc1onc(-c2ccc([N+](=O)[O-])o2)c1C(N)=O|17|237.171|1.25012|125.4|6|1|0.1111111111111111|3|2|2|17|0|0.6318566425477651|0.5586446918041483|2.6679475182954064|-1.655562707954053|1|0|False|1|1
30806|N,5-dimethyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxamide|CNC(=O)c1c(-c2ccc([N+](=O)[O-])o2)noc1C|18|251.19799999999995|1.5108199999999998|111.41|6|1|0.2|3|2|2|18|0|0.6531989401537119|0.5897880252647353|2.5815523176716635|-1.7323474063630333|1|0|False|1|1
30807|N,3-dimethyl-5-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxamide|CNC(=O)c1c(C)noc1-c1ccc([N+](=O)[O-])o1|18|251.198|1.51082|111.41|6|1|0.2|3|2|2|18|0|0.653198940153712|0.5897880252647353|2.709911815316876|-1.721006446871311|1|0|False|1|1
30810|4-(1-ethylpyrrolidin-3-yl)-1,4-benzoxazin-3-one|CCN1CCC(N2C(=O)COc3ccccc32)C1|18|246.31|1.506199999999999|32.78|3|0|0.5|2|3|1|18|2|0.7926264419662606|0.253796844555801|2.717241869692339|-0.9884683750782112|1|0|False|1|1
30811|4-(1-benzylpyrrolidin-3-yl)-1,4-benzoxazin-3-one|O=C1COc2ccccc2N1C1CCN(Cc2ccccc2)C1|23|308.381|2.686500000000001|32.78|3|0|0.3157894736842105|3|4|2|23|2|0.8737987279864021|0.4211729625259158|2.512145106336632|-0.9512376678847392|1|0|False|1|1
30813|2-(4-chlorophenoxy)-N-(1-methylpyrrolidin-3-yl)-N-phenylacetamide|CN1CCC(N(C(=O)COc2ccc(Cl)cc2)c2ccccc2)C1|24|344.8420000000001|3.456100000000002|32.78|3|0|0.3157894736842105|5|3|2|24|2|0.8324146113932046|0.4744337223557992|2.494310456849176|-1.5043652686702422|1|0|False|1|1
30819|(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid|NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O|17|261.17|0.1125000000000001|130.07999999999998|4|4|0.2222222222222222|5|1|1|17|2|0.5532020239619273|0.3106152234134843|2.5759050373753|0.8443729499321708|1|0|False|1|1
30820|2-hydroxy-2-oxoacetate;(1-methylpyrrolidin-3-yl)-(2-phenoxyacetyl)-phenylazanium|CN1CCC([NH+](C(=O)COc2ccccc2)c2ccccc2)C1|23|311.4050000000001|1.5127000000000004|33.980000000000004|3|1|0.3157894736842105|5|3|2|23|4|0.908810127633238|0.5398099776692272|3.856216963779704|-0.5183454775695998|1|0|False|1|1
30821|N-(1-methylpyrrolidin-3-yl)-2-phenoxy-N-phenylacetamide|CN1CCC(N(C(=O)COc2ccccc2)c2ccccc2)C1|23|310.39700000000005|2.8027000000000006|32.78|3|0|0.3157894736842105|5|3|2|23|2|0.8511609520952601|0.4564771474144588|2.4397179300011143|-1.314432834715731|1|0|False|1|1
30822|3-methyl-5-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,3-oxazolidin-2-one|CN1CC(CCN2CC=C(c3ccccc3)CC2)OC1=O|21|286.37500000000006|2.6164000000000014|32.78|3|0|0.4705882352941176|4|3|1|21|2|0.8527248550774903|0.3068582122900771|2.9294553924864584|-0.3105215668710714|1|0|False|1|1
30826|2-[2,4,6-triiodo-3-(3-oxomorpholin-4-yl)phenyl]acetic acid|O=C(O)Cc1c(I)cc(I)c(N2CCOCC2=O)c1I|20|612.9270000000002|2.490700000000001|66.84|3|1|0.3333333333333333|3|2|1|20|0|0.5332977360228497|0.4414936247223658|3.247213231288873|-0.7613493309993002|0|0|False|1|1
30828|2-[[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanoic acid|CCC(Cc1c(I)cc(I)c(N2CCCC2=O)c1I)C(=O)O|22|639.0090000000002|4.280500000000003|57.61|2|1|0.4666666666666667|5|2|1|22|2|0.4904294416742437|0.373467600819172|3.591203742317328|-0.2252093275109043|0|0|False|1|1
30832|9-(4-chlorophenyl)-9H-fluorene|Clc1ccc(C2c3ccccc3-c3ccccc32)cc1|20|276.766|5.500600000000004|0.0|0|0|0.0526315789473684|1|4|3|20|0|0.4304965759496773|0.2828319909802262|1.7457624707499768|-0.481064222553655|0|0|False|1|1
30833|9-(4-methoxyphenyl)-9H-fluorene|COc1ccc(C2c3ccccc3-c3ccccc32)cc1|21|272.347|4.855800000000004|9.23|1|0|0.1|2|4|3|21|0|0.5063140636129978|0.2112408131740124|1.7355733971071068|-0.2054689524031856|1|0|False|1|1
30835|(6aS)-1,2,9,10-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)NCC3|25|341.4070000000001|3.1309000000000013|48.95|5|1|0.4|4|4|2|25|2|0.925814044099325|0.7327737759704124|2.983185726380942|1.3879048040002155|1|0|False|1|1
30842|(3S)-3-(1-benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione;chloride|O=C1CCC(c2ccccc2)(C2CC[NH+](Cc3ccccc3)CC2)C(=O)N1|27|363.4810000000001|1.8561|50.61|2|2|0.391304347826087|4|4|2|27|2|0.8149461388584038|0.5100992524005067|3.8157791788138553|0.1990120661573888|1|0|False|1|1
30843|(3S)-3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione|O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1|27|362.47300000000007|3.273200000000001|49.41|3|1|0.391304347826087|4|4|2|27|2|0.8494932845247998|0.6226117007429619|2.712612284948227|-0.3205150143435369|1|0|False|1|1
30844|(3R)-3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione|O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1|27|362.47300000000007|3.273200000000001|49.41|3|1|0.391304347826087|4|4|2|27|2|0.8494932845247998|0.6226117007429619|2.712612284948227|-0.3205150143435369|1|0|False|1|1
30845|4-(1H-indol-2-yl)aniline|Nc1ccc(-c2cc3ccccc3[nH]2)cc1|16|208.26400000000004|3.4171000000000014|41.81|1|2|0.0|1|3|3|16|0|0.5910206506025745|0.3156598100106912|1.810679735577464|-0.6422694575187187|1|0|False|1|1
30849|[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-tert-butylazanium;chloride|CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1|17|278.203|1.9709|62.86|2|3|0.5|3|1|1|17|2|0.7401520009500748|0.29800457604607|3.9411567156969785|-0.1990217973071529|1|0|False|1|1
30850|4-[(5,6-dimethoxyinden-1-ylidene)methyl]-N,N-dimethylaniline|COc1cc2c(cc1OC)C(=Cc1ccc(N(C)C)cc1)C=C2|23|307.393|4.337200000000004|21.700000000000003|3|0|0.2|4|3|2|23|0|0.8385803955372598|0.4066716285905479|2.377375985991586|0.0585893506101042|1|0|True|1|1
30851|2-chloro-4,6-bis(4-methylphenyl)-1,3,5-triazine|Cc1ccc(-c2nc(Cl)nc(-c3ccc(C)cc3)n2)cc1|21|295.773|4.475840000000003|38.67|3|0|0.1176470588235294|2|3|3|21|0|0.6996479999070494|0.4444203519043484|1.862095158893709|-0.8028384750918524|1|0|False|1|1
30857|azepan-1-yl-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCCCCC2)cc(OC)c1OC|21|293.363|2.728600000000001|48.0|4|0|0.5625|4|2|1|21|0|0.8561619123279146|0.3962591166807839|1.7593304522444235|-0.6157531388204285|1|0|False|1|1
30860|N-(4-chlorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxamide|O=C1NC(=O)C(C(=O)Nc2ccc(Cl)cc2)c2ccccc21|22|314.728|2.3323|75.27|3|2|0.0625|2|3|2|22|2|0.6596518083577224|0.5604338958820634|2.502399132820756|-1.0266961376149004|1|0|False|1|1
30881|1-(7-chloro-1,4-dihydro-2,3-benzoxazin-3-yl)propan-1-one|CCC(=O)N1Cc2ccc(Cl)cc2CO1|15|225.67499999999995|2.5238000000000005|29.540000000000003|2|0|0.3636363636363636|1|2|1|15|0|0.7352074550633518|0.1868114850595645|2.8081496023204|-0.85674517591412|1|0|False|1|1
30883|7-chloro-3-(2-piperidin-1-ylethyl)-1,4-dihydro-2,3-benzoxazine|Clc1ccc2c(c1)CON(CCN1CCCCC1)C2|19|280.799|3.073100000000001|15.71|3|0|0.6|3|3|1|19|0|0.8462671537230878|0.2464975695492922|2.67763053693111|-1.1672713497253269|1|0|False|1|1
30885|1-(6-nitro-1,4-dihydro-2,3-benzoxazin-3-yl)ethanone|CC(=O)N1Cc2cc([N+](=O)[O-])ccc2CO1|16|222.2|1.3885|72.68|4|0|0.3|1|2|1|16|0|0.5312625560048043|0.3165967776841607|2.883037636187492|-0.9116600321256748|1|0|False|1|1
30888|1-(6-chloro-1,4-dihydro-2,3-benzoxazin-3-yl)propan-1-one|CCC(=O)N1Cc2cc(Cl)ccc2CO1|15|225.67499999999995|2.5238000000000005|29.540000000000003|2|0|0.3636363636363636|1|2|1|15|0|0.7352074550633518|0.1868114850595645|2.819717734188533|-0.7815713116709868|1|0|False|1|1
30891|2,4-dibromo-6-(3,5-dibromo-2-hydroxyphenyl)phenol|Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O|18|501.7940000000001|5.814800000000003|40.46|2|2|0.0|1|2|2|18|0|0.5172964931540581|0.4266437703266014|2.504209601025797|0.3091510020932722|0|0|False|1|1
30892|N,N'-di(acridin-9-yl)decane-1,10-diamine|c1ccc2c(NCCCCCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1|40|526.7280000000002|9.734199999999996|49.84|4|2|0.2777777777777778|13|6|6|40|0|0.1161250897838772|0.3544906172316774|2.088232331218558|-0.2346898854545724|0|1|True|1|1
30893|[ethoxy(phenoxymethyl)phosphoryl]methoxybenzene|CCOP(=O)(COc1ccccc1)COc1ccccc1|21|306.298|4.374000000000003|44.760000000000005|4|0|0.25|8|2|2|21|0|0.6791450027387852|0.5600940253176506|2.2708022585153973|-0.2608887045934666|1|0|False|1|1
30894|6-(4-methylpiperazin-1-yl)-8-methylsulfonylbenzo[b][1,4]benzoxazepine|CN1CCN(C2=Nc3ccccc3Oc3ccc(S(C)(=O)=O)cc32)CC1|26|371.46200000000016|2.5215000000000005|62.21|6|0|0.3157894736842105|1|4|2|26|0|0.7708394092140846|0.5056326329415141|2.422713273247444|-0.9591480597515846|1|0|False|1|1
30897|2,5-bis(2-methylphenyl)-1,3,4-oxadiazole|Cc1ccccc1-c1nnc(-c2ccccc2C)o1|19|250.301|4.0204400000000025|38.92|3|0|0.125|2|3|3|19|0|0.6891414973221415|0.4236699887901047|1.8013630693986435|-0.8220941234376263|1|0|False|1|1
30918|1-[1-[3-(dimethylamino)-3-methylbutyl]-3H-2-benzofuran-1-yl]ethanone|CC(=O)C1(CCC(C)(C)N(C)C)OCc2ccccc21|20|275.392|3.121500000000002|29.540000000000003|3|0|0.5882352941176471|5|2|1|20|2|0.8266244745973621|0.3043485389952393|3.580365020156949|0.0970332600002599|1|0|False|1|1
30919|[4-(1-benzoyl-3H-2-benzofuran-1-yl)-2-methylbutan-2-yl]-dimethylazanium;chloride|C[NH+](C)C(C)(C)CCC1(C(=O)c2ccccc2)OCc2ccccc21|25|338.4710000000001|2.9983000000000013|30.74|2|1|0.4090909090909091|6|3|2|25|2|0.8210381940728562|0.4544079118908825|3.843186834568529|0.354665581420608|1|0|False|1|1
30920|[1-[3-(dimethylamino)-3-methylbutyl]-3H-2-benzofuran-1-yl]-phenylmethanone|CN(C)C(C)(C)CCC1(C(=O)c2ccccc2)OCc2ccccc21|25|337.4630000000001|4.415400000000004|29.540000000000003|3|0|0.4090909090909091|6|3|2|25|2|0.7311003960032041|0.4647005217019529|3.2874061752278685|0.034034073302368|1|0|False|1|1
30922|1-[3,3-dimethyl-1-[3-(methylamino)propyl]-2-benzofuran-1-yl]ethanone|CNCCCC1(C(C)=O)OC(C)(C)c2ccccc21|19|261.365|2.735800000000001|38.33|3|1|0.5625|5|2|1|19|2|0.8282567433614938|0.3800853623196776|3.4847387008344084|0.9715223198045896|1|0|False|1|1
30923|2-(4-pyrrol-1-ylphenyl)acetic acid|O=C(O)Cc1ccc(-n2cccc2)cc1|15|201.225|2.1044|42.23|2|1|0.0833333333333333|3|2|2|15|0|0.8258598528561668|0.3873975458791476|1.8456461778379047|-1.1851586229711333|1|0|False|1|1
30928|4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;phosphoric acid|CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C|25|339.4830000000001|3.361900000000002|59.22|3|1|0.4285714285714285|8|2|2|25|2|0.8020711980677477|0.6332152597158612|3.027089424152857|-0.7416830344531921|1|0|False|1|1
30931|2-(3-benzoylphenyl)acetic acid|O=C(O)Cc1cccc(C(=O)c2ccccc2)c1|18|240.258|2.5447000000000006|54.37|2|1|0.0666666666666666|4|2|2|18|0|0.835393784070128|0.4552941794214286|1.544937597937615|-0.2999550685061278|1|0|False|1|1
30935|3-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1cccc(N=Nc2c(O)ccc3ccccc23)c1|23|328.34900000000005|4.207500000000002|99.32|5|2|0.0|3|3|3|23|0|0.5554519797011201|0.8021546339358754|2.399770542204603|-0.6063376480857433|1|0|True|1|1
30936|4-[1-(4-aminophenyl)-3-(dimethylamino)propyl]aniline|CN(C)CCC(c1ccc(N)cc1)c1ccc(N)cc1|20|269.392|2.9346000000000005|55.28|3|2|0.2941176470588235|5|2|2|20|0|0.8205548500304032|0.6022958882181954|2.072221839347481|-0.4339805244097799|1|0|True|1|1
30937|4-[1-(4-aminophenyl)-3-(benzylamino)propyl]aniline|Nc1ccc(C(CCNCc2ccccc2)c2ccc(N)cc2)cc1|25|331.4630000000001|4.1628000000000025|64.07|3|3|0.1818181818181818|7|3|3|25|0|0.4497416602751759|0.665789405336441|1.985794966419004|-0.410646921160072|1|0|True|1|1
30939|naphtho[2,3-f][1]benzothiole|c1ccc2cc3cc4sccc4cc3cc2c1|17|234.323|5.207700000000003|0.0|1|0|0.0|0|4|4|17|0|0.3663939092076644|0.2552155726451066|2.086782418944628|-0.7597196628717998|0|0|False|1|1
30941|N,N-bis(2-chloroethyl)-4-fluoroaniline|Fc1ccc(N(CCCl)CCCl)cc1|14|236.117|3.109700000000002|3.24|1|0|0.4|5|1|1|14|0|0.7097569360498678|0.2415224959524708|2.168691236579712|-1.2901869988357144|1|0|False|1|1
30946|2-(dimethylamino)ethyl-(4-ethoxyphenyl)azanium;chloride|CCOc1ccc([NH2+]CCN(C)C)cc1|15|209.313|0.8418000000000001|29.08|2|1|0.5|6|1|1|15|0|0.7035224428177178|0.2678369447190635|3.3412298221006207|-0.8174859234126598|1|0|True|1|1
30947|N-(4-ethoxyphenyl)-N',N'-dimethylethane-1,2-diamine|CCOc1ccc(NCCN(C)C)cc1|15|208.305|2.0588|24.5|3|1|0.5|6|1|1|15|0|0.774138206792312|0.3228239569179801|1.6595682836390804|-1.5561731056203938|1|0|True|1|1
30948|1-[2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl]-4-ethoxybenzene|CCOc1ccc(C2(c3ccc(OCC)cc3)CC2(Cl)Cl)cc1|23|351.2729999999999|5.347700000000004|18.46|2|0|0.3684210526315789|6|3|2|23|0|0.6535703822301241|0.3456920641866397|2.339245542204603|-0.138459626552713|0|0|False|1|1
30949|N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine|CCCCN(CCCC)CCNc1nc(-c2ccccc2)no1|23|316.449|4.050700000000003|54.19|5|1|0.5555555555555556|11|2|2|23|0|0.6775282139960506|0.5640332140768738|2.268515203513444|-1.6409600629225174|1|0|False|1|1
30951|2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid|C=CCOc1ccc(CC(=O)O)cc1Cl|15|226.659|2.5319000000000003|46.53|2|1|0.1818181818181818|5|1|1|15|0|0.7852220850465939|0.3133708183886143|1.9515548824061693|-0.5908876213329134|1|0|False|1|1
30958|N-(2,6-dimethylphenyl)-2-(2-methoxyethylamino)acetamide|COCCNCC(=O)Nc1c(C)cccc1C|17|236.315|1.4779399999999996|50.36|3|2|0.4615384615384615|6|1|1|17|0|0.7355157828095673|0.3979982278012928|1.830933684950212|-1.5051780676701063|1|0|False|1|1
30959|N-(2,6-dimethylphenyl)-2-(3-methoxypropylamino)acetamide|COCCCNCC(=O)Nc1c(C)cccc1C|18|250.342|1.86804|50.36|3|2|0.5|7|1|1|18|0|0.7263256013726734|0.4060344197748536|1.8594480413765293|-1.3421233821049667|1|0|False|1|1
30960|2-(2-methoxyethylamino)-N-(2,4,6-trimethylphenyl)acetamide|COCCNCC(=O)Nc1c(C)cc(C)cc1C|18|250.342|1.7863599999999993|50.36|3|2|0.5|6|1|1|18|0|0.7567551218706113|0.4063155126024459|1.943179633213264|-1.4429957854870448|1|0|False|1|1
30961|2-chloro-N-(2,5-dimethoxyphenyl)acetamide|COc1ccc(OC)c(NC(=O)CCl)c1|15|229.663|1.8811|47.56|3|1|0.3|4|1|1|15|0|0.8023960013701612|0.3746714076745422|1.6727879030440675|-1.2509236951598333|1|0|False|1|1
30963|2-[ethyl(2-methoxyethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide|CCN(CCOC)CC(=O)Nc1c(C)cc(C)cc1C|20|278.396|2.518660000000001|41.57|3|1|0.5625|7|1|1|20|0|0.8330294441246023|0.3970120990429422|2.032256821032464|-1.7938862006079404|1|0|False|1|1
30965|4,4-diphenylbutan-2-yl(dimethyl)azanium;chloride|CC(CC(c1ccccc1)c1ccccc1)[NH+](C)C|19|254.397|2.741600000000001|4.44|0|1|0.3333333333333333|5|2|2|19|2|0.8366263751936388|0.3727330836275908|3.124621245213106|-0.0263264572298105|1|0|False|1|1
30966|N,N-dimethyl-4,4-diphenylbutan-2-amine|CC(CC(c1ccccc1)c1ccccc1)N(C)C|19|253.389|4.158700000000003|3.24|1|0|0.3333333333333333|5|2|2|19|2|0.7731435104738644|0.3492998073065425|2.2981058605977225|-0.3204848606115421|1|0|False|1|1
30968|disodium;2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate;propan-2-ol|CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O|23|307.32500000000005|2.9776000000000007|70.34|4|0|0.1578947368421052|4|3|3|23|2|0.6947493605223517|0.6718332999202711|3.022524737384316|0.1322888902625217|1|0|False|1|1
30970|2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid|CC(N)(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O|24|665.0030000000002|4.342800000000001|92.78000000000002|4|3|0.1875|5|2|2|24|2|0.4140817793613027|0.680297319033023|3.335256547986301|0.5209612475713626|0|0|False|1|1
30973|2-(5H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline|FC(F)(F)c1cccc(Nc2ccccc2C2N=NN=N2)c1|22|305.26300000000003|5.280600000000002|61.47|5|1|0.1428571428571428|3|3|2|22|0|0.8234108942553002|0.7072039349373166|2.795136543999945|-1.1711817344740043|0|0|False|1|1
30974|1-benzhydryl-4-(1,3-benzodioxol-5-ylmethyl)piperazine|c1ccc(C(c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1|29|386.4950000000002|4.322500000000003|24.94|4|0|0.28|5|5|3|29|0|0.6519212598140475|0.5905820511895775|2.000736009054382|-0.9174386350191556|1|0|False|1|1
30977|2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]ethanol|COc1ccccc1N1CCN(CCCOCCO)CC1|21|294.395|1.2162|45.17|5|1|0.625|8|2|1|21|0|0.7304209415918494|0.4702029036310673|1.894672624215272|-1.189557733964886|1|0|False|1|1
30978|(1R,2S)-2-[methyl(3-phenylprop-2-enyl)amino]-1-phenylpropan-1-ol;hydrochloride|CC(C(O)c1ccccc1)N(C)CC=Cc1ccccc1|21|281.399|3.753700000000003|23.47|2|1|0.2631578947368421|6|2|2|21|4|0.8713199472295728|0.4040324143373239|2.835234588505548|0.1516161580488095|1|0|False|1|1
30989|N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N-methylhydroxylamine|CN(O)CCCN1c2ccccc2CCc2ccccc21|21|282.387|3.634400000000003|26.71|3|1|0.3333333333333333|4|3|2|21|0|0.8674175499414953|0.4936123872090863|2.198234793193836|-0.2762271248838524|1|0|False|1|1
30990|4-(2-amino-1-phenylethyl)aniline|NCC(c1ccccc1)c1ccc(N)cc1|16|212.296|2.3594|52.04|2|2|0.1428571428571428|3|2|2|16|2|0.7672813156235604|0.4197817703227586|2.2449431850636774|-0.01240718919705|1|0|False|1|1
30992|2-[2-(2-chlorophenothiazin-10-yl)ethoxy]-N,N-dimethylethanamine|CN(C)CCOCCN1c2ccccc2Sc2ccc(Cl)cc21|23|348.89900000000006|4.520900000000004|15.71|4|0|0.3333333333333333|6|3|2|23|0|0.7126829078916206|0.4748369031115674|2.281677535211596|-1.596239991399692|1|0|False|1|1
30994|2-(2,6-dichlorophenoxy)-N,N-dimethylpropan-1-amine|CC(CN(C)C)Oc1c(Cl)cccc1Cl|15|248.153|3.322300000000002|12.47|2|0|0.4545454545454545|4|1|1|15|2|0.8099166695516566|0.194732916954458|2.641094266646352|-0.9915675476893132|1|0|False|1|1
30995|2-[4-[2-(4-chlorophenyl)propan-2-yl]phenoxy]-N,N-diethylethanamine|CCN(CC)CCOc1ccc(C(C)(C)c2ccc(Cl)cc2)cc1|24|345.914|5.386500000000005|12.47|2|0|0.4285714285714285|8|2|2|24|0|0.6358904523862466|0.3049485116489148|1.991589864839616|-1.1478223858747458|0|0|False|1|1
30996|N,N-dimethyl-3-[2-(trifluoromethyl)-9H-xanthen-9-yl]propan-1-amine|CN(C)CCCC1c2ccccc2Oc2ccc(C(F)(F)F)cc21|24|335.369|5.284800000000004|12.47|2|0|0.3684210526315789|4|3|2|24|2|0.7530964710235158|0.3029250574933113|2.8296688255408355|-0.4261434434968458|0|0|False|1|1
30997|4-phenyl-4-propan-2-ylpyrrolidin-2-one|CC(C)C1(c2ccccc2)CNC(=O)C1|15|203.285|2.1003|29.1|1|1|0.4615384615384615|2|2|1|15|2|0.7832355268470378|0.193424289525578|3.106618607305693|0.32782424982568|1|0|False|1|1
31004|1-(4-chlorophenyl)-2-(ethylamino)propan-1-one|CCNC(C)C(=O)c1ccc(Cl)cc1|14|211.692|2.5207000000000006|29.1|2|1|0.3636363636363636|4|1|1|14|2|0.775950668319349|0.2675223289497369|2.2881621991216186|-0.6435769784670501|1|0|False|1|1
31005|1,3-dimethoxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene|C=C(C)C1CCC(C)=CC1c1c(OC)cc(CCCCC)cc1OC|25|342.5230000000001|6.452500000000007|18.46|2|0|0.5652173913043478|8|2|1|25|4|0.3989167043415766|0.2331829901928096|3.2952692945510247|1.6292858953317362|0|0|False|1|1
31009|disodium;2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate|CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1Cl|35|521.3210000000004|-1.0941999999999985|216.2|12|3|0.25|9|3|3|35|2|0.3059670853379375|0.226747547881461|3.9695426397815616|-0.7348060741647716|0|0|False|1|1
31011|4-amino-N-pyrimidin-2-ylbenzenesulfonamide;silver|Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1|17|250.28300000000004|0.8596000000000001|97.97|5|2|0.0|3|2|2|17|0|0.7871395577774678|0.6473865898081408|1.953467543379018|-1.6489677190461|1|0|False|1|1
31012|1-(2,3,4-trimethoxyphenyl)propan-2-amine|COc1ccc(CC(C)N)c(OC)c1OC|16|225.28799999999995|1.6021|53.71000000000001|4|1|0.5|5|1|1|16|2|0.8266603845427961|0.4552035652325211|2.4139263226540955|0.1886699833575437|1|0|False|1|1
31013|1-(2,3,6-trimethoxyphenyl)propan-2-amine|COc1ccc(OC)c(OC)c1CC(C)N|16|225.28799999999995|1.6021|53.71|4|1|0.5|5|1|1|16|2|0.8266603845427961|0.4552035652325211|2.505088755570016|0.59842258702545|1|0|False|1|1
31014|1-(2,4,5-trimethoxyphenyl)propan-2-amine|COc1cc(OC)c(OC)cc1CC(C)N|16|225.288|1.6021|53.71|4|1|0.5|5|1|1|16|2|0.8266603845427962|0.4552035652325211|2.3019270382176007|0.2444462141932999|1|0|False|1|1
31015|1-(2,4,6-trimethoxyphenyl)propan-2-amine|COc1cc(OC)c(CC(C)N)c(OC)c1|16|225.288|1.6021|53.71000000000001|4|1|0.5|5|1|1|16|2|0.8266603845427962|0.4552035652325211|2.4847477895592824|0.348307379719825|1|0|False|1|1
31016|1-(3,4,5-trimethoxyphenyl)propan-2-amine|COc1cc(CC(C)N)cc(OC)c1OC|16|225.288|1.6021|53.71000000000001|4|1|0.5|5|1|1|16|2|0.8266603845427962|0.4552035652325211|2.2802175570011425|0.4497329679922626|1|0|False|1|1
31019|1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-methylpiperazine|CN1CCN(CCOC(c2ccccc2)c2ccc(Cl)cc2)CC1|24|344.8860000000001|3.693400000000002|15.71|3|0|0.4|6|3|2|24|2|0.7944362949414444|0.4066136776703432|2.4098536771071792|-1.0479520778382878|1|0|False|1|1
31026|3,5-dibromo-4-[2-(dimethylamino)ethoxy]aniline|CN(C)CCOc1c(Br)cc(N)cc1Br|15|338.043|2.7342000000000004|38.49|3|1|0.4|4|1|1|15|0|0.8584302469436828|0.4017854652498162|2.292984657265455|-0.5368075881650399|1|0|False|1|1
31029|(6S,7S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-aminoethanol|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1|26|396.4460000000001|0.5923000000000007|113.01|7|2|0.375|6|3|1|26|4|0.5344806106940523|0.4608670429428406|3.349922380613963|-0.3655310947248998|1|0|False|1|1
31030|(6S,7S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1|26|396.4460000000001|0.5923000000000007|113.01|7|2|0.375|6|3|1|26|4|0.5344806106940523|0.4608670429428406|3.349922380613963|-0.3655310947248998|1|0|False|1|1
31033|6-[[2-(hydroxymethylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(NCO)c3ccccc3)C(=O)N2C1C(=O)O|26|379.4380000000001|-0.1012|118.97|6|4|0.4705882352941176|6|3|1|26|8|0.402473707276915|0.3496519113525891|3.741527935337368|0.4452217137267001|1|0|False|1|1
31034|2-(3-chlorophenyl)-1-phenyl-1-pyridin-2-ylpropan-2-ol|CC(O)(c1cccc(Cl)c1)C(c1ccccc1)c1ccccn1|23|323.82300000000004|4.774600000000004|33.120000000000005|2|1|0.15|4|3|3|23|4|0.7495621063006215|0.4876452677916646|2.9545796920961624|-0.9287919033532132|1|0|False|1|1
31035|4-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide;hydrochloride|Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1|18|265.298|0.4497999999999999|123.99|6|3|0.0|3|2|2|18|0|0.7397177269292535|0.5206652106911607|2.0920468106073|-1.5978950353540389|1|0|False|1|1
31036|4-[(2-aminopyrimidin-4-yl)amino]benzenesulfonamide|Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1|18|265.298|0.4497999999999999|123.99|6|3|0.0|3|2|2|18|0|0.7397177269292535|0.5206652106911607|2.0920468106073|-1.5978950353540389|1|0|False|1|1
31041|3-cyclohexyl-N,N-dimethyl-3-phenylpropan-1-amine|CN(C)CCC(c1ccccc1)C1CCCCC1|18|245.41|4.302200000000004|3.24|1|0|0.6470588235294118|5|2|1|18|2|0.7472311664825737|0.2452738658005407|2.4822539998698527|-0.3523835458155055|1|0|False|1|1
31043|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4H-pyrimidine|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
31044|2-(N-benzylanilino)-N'-hydroxyethanimidamide|NC(CN(Cc1ccccc1)c1ccccc1)=NO|19|255.32100000000003|2.4395999999999995|61.85|3|2|0.1333333333333333|5|2|2|19|0|0.3731715731943987|0.6032693104284681|1.9872011113566843|-1.045308541808505|1|0|False|1|1
31053|3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine|CC(CN(C)C)CN1c2ccccc2CCc2ccc(Cl)cc21|23|328.887|4.774400000000004|6.48|2|0|0.4|4|3|2|23|2|0.7969752674785384|0.2249560491615608|2.724806867561832|-0.9146790003357564|1|0|False|1|1
31054|3-[2-(diethylamino)ethyl]quinazoline-4-thione|CCN(CC)CCn1cnc2ccccc2c1=S|18|261.394|3.107590000000002|21.06|4|0|0.4285714285714285|5|2|2|18|0|0.7717097305260566|0.455504746507187|2.368137597937615|-1.610709281007039|1|0|False|1|1
31055|1-(4-hydroxyphenyl)-4-pentyl-2-phenylpyrazolidine-3,5-dione|CCCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O|25|338.4070000000001|3.8835000000000033|60.85|3|1|0.3|6|3|2|25|2|0.6420637801786032|0.6602468387134812|2.8057677415488715|0.328769588067984|1|0|True|1|1
31057|2-(4-methoxyphenyl)-4,5-dimethyl-6-phenyl-5,6-dihydro-1,3,4-oxadiazine|COc1ccc(C2=NN(C)C(C)C(c3ccccc3)O2)cc1|22|296.37000000000006|3.4486000000000026|34.06|4|0|0.2777777777777778|3|3|2|22|4|0.869720027072502|0.4902448498964638|2.9976692703150807|0.0249196078380045|1|0|False|1|1
31058|3-[4-(4-methoxyphenyl)piperazin-1-yl]-N,N-dimethylpropan-1-amine;dihydrochloride|COc1ccc(N2CCN(CCCN(C)C)CC2)cc1|20|277.4119999999999|1.7688999999999997|18.950000000000003|4|0|0.625|6|2|1|20|0|0.7885673187870439|0.3184508502597981|1.737804864217349|-1.5004971090161954|1|0|True|1|1
31059|3-[4-(4-methoxyphenyl)piperazin-1-yl]-N,N-dimethylpropan-1-amine|COc1ccc(N2CCN(CCCN(C)C)CC2)cc1|20|277.4119999999999|1.7688999999999997|18.950000000000003|4|0|0.625|6|2|1|20|0|0.7885673187870439|0.3184508502597981|1.737804864217349|-1.5004971090161954|1|0|True|1|1
31061|6-methyl-9-[2-(6-methylpyridin-3-yl)ethyl]-1,2,3,4-tetrahydrocarbazole|Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCCC1|23|304.4370000000001|4.774640000000004|17.82|2|0|0.3809523809523809|3|4|3|23|0|0.6809827151110422|0.3308141768084588|2.2598913229164275|-1.1374017774767131|1|0|True|1|1
31069|(6aS)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol|COc1cc2c3c(c1O)-c1ccccc1CC3N(C)CC2|21|281.3550000000001|3.1529000000000007|32.7|3|1|0.3333333333333333|1|4|2|21|2|0.8712951655529809|0.4220877445046099|2.871659768274606|1.409384786877019|1|0|False|1|1
31070|N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine|CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1|19|303.36400000000003|4.238320000000003|47.56|4|1|0.5384615384615384|7|1|1|19|2|0.6028623052666204|0.4951535549222911|3.187472376434826|-0.5202439409124896|1|0|False|1|1
31071|N-(9H-fluoren-3-yl)-N-hydroxyacetamide|CC(=O)N(O)c1ccc2c(c1)-c1ccccc1C2|18|239.274|2.999900000000001|40.540000000000006|2|1|0.1333333333333333|1|3|2|18|0|0.5235519120251784|0.3470999130292445|2.374419950878794|-0.0516692025469833|1|0|False|1|1
31073|3,3-dimethyl-6-[[2-(methylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CNC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1|25|363.439|0.5788000000000011|98.74|5|3|0.4705882352941176|5|3|1|25|8|0.6621254052052671|0.4998192099647909|3.6130660385604494|0.5608931970367041|1|0|False|1|1
31074|3-methyl-3-[3-(methylamino)propyl]-1-phenylindol-2-one;hydrochloride|CNCCCC1(C)C(=O)N(c2ccccc2)c2ccccc21|22|294.398|3.622200000000003|32.34|2|1|0.3157894736842105|5|3|2|22|2|0.8542095113506921|0.4374810678618114|2.7189231314028177|0.0892329432047364|1|0|False|1|1
31075|3-methyl-3-[3-(methylamino)propyl]-1-phenylindol-2-one|CNCCCC1(C)C(=O)N(c2ccccc2)c2ccccc21|22|294.398|3.622200000000003|32.34|2|1|0.3157894736842105|5|3|2|22|2|0.8542095113506921|0.4374810678618114|2.7189231314028177|0.0892329432047364|1|0|False|1|1
31079|4-(4-propan-2-ylphenyl)phenol|CC(C)c1ccc(-c2ccc(O)cc2)cc1|16|212.292|4.182600000000003|20.23|1|1|0.2|2|2|2|16|0|0.7912333078739314|0.2579757480833188|1.4800469368867937|0.0337790023612124|1|0|False|1|1
31084|1-[(3,4-dichlorophenoxy)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride|CC1(C)N=C(N)N=C(N)N1COc1ccc(Cl)c(Cl)c1|20|316.192|2.0108000000000006|89.22999999999999|6|2|0.3333333333333333|3|2|1|20|0|0.8924831524433244|0.476634349077864|2.9028568210324632|-0.6965616566487798|1|0|False|1|1
31085|1-[(3,4-dichlorophenoxy)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine|CC1(C)N=C(N)N=C(N)N1COc1ccc(Cl)c(Cl)c1|20|316.192|2.0108000000000006|89.22999999999999|6|2|0.3333333333333333|3|2|1|20|0|0.8924831524433244|0.476634349077864|2.9028568210324632|-0.6965616566487798|1|0|False|1|1
31089|N-[(3,4-dichlorophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCc1ccc(Cl)c(Cl)c1)C2|20|312.28400000000005|5.297800000000005|12.03|1|1|0.6470588235294118|3|3|1|20|6|0.798559761248586|0.1959087796768791|3.943182136072764|0.079936418317755|0|0|False|1|1
31091|3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(propyl)azanium;chloride|CCC[NH2+]C(=O)C1CNc2ccccc2O1|16|221.28|0.3595000000000002|54.94|3|2|0.4166666666666667|3|2|1|16|2|0.7745609100203895|0.3580771192863218|3.949100710147289|0.086998154213125|1|0|False|1|1
31092|N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide|CCCNC(=O)C1CNc2ccccc2O1|16|220.272|1.3856999999999997|50.36|3|2|0.4166666666666667|3|2|1|16|2|0.8088836299750575|0.3585798521841304|2.649317098107156|-0.5666344500864375|1|0|False|1|1
31093|butyl(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)azanium;chloride|CCCC[NH2+]C(=O)C1CNc2ccccc2O1|17|235.307|0.7496000000000004|54.94|3|2|0.4615384615384615|4|2|1|17|2|0.7571880571566796|0.3865322958264923|3.8532958694004176|0.115516991039647|1|0|False|1|1
31094|N-butyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide|CCCCNC(=O)C1CNc2ccccc2O1|17|234.299|1.7757999999999996|50.36|3|2|0.4615384615384615|4|2|1|17|2|0.7806630502372383|0.3864005314645314|2.627905602524436|-0.4162456098802354|1|0|False|1|1
31095|3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(2-phenylethyl)azanium;chloride|O=C([NH2+]CCc1ccccc1)C1CNc2ccccc2O1|21|283.35100000000006|1.1921999999999997|54.94|3|2|0.2352941176470588|4|3|2|21|2|0.88607857376012|0.5806066294685086|3.4302769643043813|0.0257934646287809|1|0|False|1|1
31096|N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide|O=C(NCCc1ccccc1)C1CNc2ccccc2O1|21|282.3430000000001|2.2184|50.36|3|2|0.2352941176470588|4|3|2|21|2|0.903773074791009|0.5787179561254813|2.458810711202645|-0.3574551596173143|1|0|False|1|1
31097|N-(9H-fluoren-1-yl)-N-hydroxyacetamide|CC(=O)N(O)c1cccc2c1Cc1ccccc1-2|18|239.274|2.999900000000001|40.540000000000006|2|1|0.1333333333333333|1|3|2|18|0|0.5235519120251784|0.3470999130292445|2.4606896341367115|-0.0868526090139888|1|0|False|1|1
31105|N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methylbutanamide;2-hydroxy-2-oxoacetate|CC(C)CC(=O)NCC[n+]1c[nH]c2ccccc21|18|246.33400000000003|1.6176999999999997|48.77|1|2|0.4285714285714285|5|2|2|18|0|0.7737987415633311|0.3814683395968656|2.8066670097023216|-0.0241102267319444|1|0|False|1|1
31106|N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methylbutanamide|CC(C)CC(=O)NCC[n+]1c[nH]c2ccccc21|18|246.33400000000003|1.6176999999999997|48.77|1|2|0.4285714285714285|5|2|2|18|0|0.7737987415633311|0.3814683395968656|2.8066670097023216|-0.0241102267319444|1|0|False|1|1
31107|N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methylbutanamide;2,4,6-trinitrophenolate|CC(C)CC(=O)NCC[n+]1c[nH]c2ccccc21|18|246.33400000000003|1.6176999999999997|48.77|1|2|0.4285714285714285|5|2|2|18|0|0.7737987415633311|0.3814683395968656|2.8066670097023216|-0.0241102267319444|1|0|False|1|1
31108|2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione|CN(C)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O|20|292.7660000000001|2.0573|49.41|4|1|0.3333333333333333|5|2|1|20|0|0.844134497502044|0.4832377412658741|2.2944156555312976|-0.5254283417053898|1|0|True|1|1
31109|2-(butan-2-ylamino)-3-chloronaphthalene-1,4-dione|CCC(C)NC1=C(Cl)C(=O)c2ccccc2C1=O|18|263.724|2.904100000000001|46.17|3|1|0.2857142857142857|3|2|1|18|2|0.9120997647803404|0.370480688580206|2.771170302248793|-0.3852816758618499|1|0|True|1|1
31110|2-[3-[acetyl(benzyl)amino]-2,4,6-triiodophenoxy]hexanoic acid|CCCCC(Oc1c(I)cc(I)c(N(Cc2ccccc2)C(C)=O)c1I)C(=O)O|29|733.1220000000001|6.075700000000004|66.84|3|1|0.3333333333333333|9|2|2|29|2|0.3181218461133477|0.5091206197957583|3.285511712012152|-0.339016232779062|0|0|False|1|1
31111|2-[3-[butanoyl(ethyl)amino]-2,4,6-triiodophenoxy]hexanoic acid|CCCCC(Oc1c(I)cc(I)c(N(CC)C(=O)CCC)c1I)C(=O)O|26|699.1050000000002|5.675600000000004|66.84|3|1|0.5555555555555556|10|1|1|26|2|0.3200118948544165|0.3363756623733491|3.4697680118880365|-0.3855709688469153|0|0|False|1|1
31113|4-butyl-5-hydroxy-1,2-diphenylpyrazol-3-one|CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O|23|308.3810000000001|3.676400000000002|47.16|4|1|0.2105263157894736|5|3|3|23|0|0.7813822754514472|0.7652057887583734|2.215335577169638|-0.2785289805652521|1|0|False|1|1
31117|13,15-dimethyl-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaen-12-ol|CC1CN(C)CC2Cc3c(ccc4ccccc34)OC12O|21|283.37100000000004|2.661000000000001|32.7|3|1|0.4444444444444444|0|4|2|21|6|0.8066059735250352|0.4038925733519143|3.679388993040117|0.8874503461902095|1|0|False|1|1
31118|2-chloro-3-(3-morpholin-4-ylpropylamino)naphthalene-1,4-dione|O=C1C(Cl)=C(NCCCN2CCOCC2)C(=O)c2ccccc21|23|334.803|1.8279|58.64000000000001|5|1|0.4117647058823529|5|3|1|23|0|0.8324839223409632|0.5418787510287988|2.313156556190618|-0.9323092290490872|1|0|True|1|1
31119|N-(2,7-dichlorofluoren-9-ylidene)hydroxylamine|ON=C1c2cc(Cl)ccc2-c2ccc(Cl)cc21|17|264.111|4.200400000000001|32.59|2|1|0.0|0|3|2|17|0|0.4786501339799413|0.3247702213879593|2.220603120302094|-0.508855895606594|1|0|False|1|1
31120|2-fluoro-6,11-dihydrothiochromeno[4,3-b]indole|Fc1ccc2c(c1)-c1[nH]c3ccccc3c1CS2|18|255.317|4.579700000000002|15.79|1|1|0.0666666666666666|0|4|3|18|0|0.6213695882316512|0.2514643173970367|2.364628778676966|-0.6937013623953666|1|0|False|1|1
31122|2-chloro-N-(2,4,6-trichlorophenyl)acetamide|O=C(CCl)Nc1c(Cl)cc(Cl)cc1Cl|14|272.946|3.824100000000001|29.1|1|1|0.125|2|1|1|14|0|0.8150275221984352|0.2107174397032859|2.033524660536214|-1.5218500528709284|1|0|False|1|1
31127|3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(pentyl)azanium;chloride|CCCCC[NH2+]C(=O)C1CNc2ccccc2O1|18|249.334|1.1397|54.94|3|2|0.5|5|2|1|18|2|0.7694309456288212|0.4056072657634411|3.779324414071037|0.1585024266525555|1|0|False|1|1
31128|N-pentyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide|CCCCCNC(=O)C1CNc2ccccc2O1|18|248.326|2.1659|50.36|3|2|0.5|5|2|1|18|2|0.7851132028268114|0.4044464687789239|2.6128312188047644|-0.282833857473389|1|0|False|1|1
31129|N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide|O=C(NCCN1CCOCC1)C1CNc2ccccc2O1|21|291.35100000000006|0.3079000000000005|62.83000000000001|5|2|0.5333333333333333|4|3|1|21|2|0.835723096334635|0.5020532265802934|2.7486464432125697|-1.2055379455417237|1|0|False|1|1
31133|1-[2-(4-chlorophenyl)sulfanylethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(CCSc1ccc(Cl)cc1)[NH+](C)CC2|25|378.9450000000001|3.651500000000002|22.9|3|1|0.4|6|3|2|25|4|0.7757271166534908|0.5414818710555361|3.860376223751645|-0.411705990313784|1|0|False|1|1
31134|1-[2-(4-chlorophenyl)sulfanylethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCSc1ccc(Cl)cc1)N(C)CC2|25|377.9370000000001|5.068600000000005|21.700000000000003|4|0|0.4|6|3|2|25|2|0.6550037170848122|0.521756062072018|2.7483003525997933|-0.1880894270985439|0|0|False|1|1
31135|1-[2-(3,4-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(CCS(=O)(=O)c1ccc(Cl)c(Cl)c1)[NH+](C)CC2|28|445.3880000000001|2.986500000000002|57.04|4|1|0.4|6|3|2|28|4|0.7431536241136234|0.8132243538053626|3.918721090158618|-0.6678118100989819|1|0|False|1|1
31136|1-[2-(3,4-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCS(=O)(=O)c1ccc(Cl)c(Cl)c1)N(C)CC2|28|444.3800000000001|4.403600000000004|55.84|5|0|0.4|6|3|2|28|2|0.661173308218532|0.707386807971279|2.9100408853122914|-0.468154164371089|1|0|False|1|1
31137|1,2,3,4-tetrabromobenzene|Brc1ccc(Br)c(Br)c1Br|10|393.698|4.7366|0.0|0|0|0.0|0|1|1|10|0|0.4411834037724249|0.1950413530005773|2.5003604909358685|0.18438226958029|1|0|False|1|1
31145|1-[2-(3,4-dichlorophenyl)sulfinylethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCS(=O)c1ccc(Cl)c(Cl)c1)N(C)CC2|27|428.3810000000002|4.737500000000005|38.77|4|0|0.4|6|3|2|27|4|0.6666148949218862|0.6187499683218314|3.381900006834476|0.0325442992734629|1|0|False|1|1
31153|4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid|CNc1ccc2c(O)cc(S(=O)(=O)O)cc2c1|17|253.279|1.8338|86.63000000000001|4|3|0.0909090909090909|2|2|2|17|0|0.7107340439336977|0.5448355819416987|2.295883304248584|-0.0452298441931823|1|0|False|1|1
31156|2,3,4,4a,9,9a-hexahydro-1H-acridine-10-carboxamide|NC(=O)N1c2ccccc2CC2CCCCC21|17|230.31099999999992|2.686600000000001|46.330000000000005|1|1|0.5|0|3|1|17|4|0.7314495276935854|0.201023323972724|2.988820344262443|-0.2333096090424706|1|0|False|1|1
31157|1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione|CN1C(=O)CC(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21|24|334.297|3.736600000000003|40.620000000000005|2|0|0.1764705882352941|1|3|2|24|0|0.7456532068692316|0.3234293634297153|2.247062174619389|-1.135337629793075|1|0|False|1|1
31158|N,N'-bis(4-chlorophenyl)ethanimidamide|CC(=Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1|18|279.17|5.155400000000003|24.39|1|1|0.0714285714285714|2|2|2|18|0|0.5958934823613721|0.2883513518432216|2.0121747020100145|-1.010460362160661|0|0|False|1|1
31161|2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one|COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1O|23|316.26500000000004|2.2910000000000013|120.36|7|4|0.0625|2|3|3|23|0|0.5352134345240502|0.4045040030611047|2.482293619127679|1.413970349331835|1|0|True|1|1
31162|2-(4-chlorophenyl)-1,3-oxathiolane|Clc1ccc(C2OCCS2)cc1|12|200.69|3.102000000000001|9.23|2|0|0.3333333333333333|1|2|1|12|2|0.6892142484792368|0.140097027335773|3.115478038920603|-0.4103195301619251|1|0|False|1|1
31163|1-(1H-indol-3-yl)-N-phenylmethanimine|C(=Nc1ccccc1)c1c[nH]c2ccccc12|17|220.275|3.9185000000000016|28.15|1|1|0.0|2|3|3|17|0|0.6339912436990621|0.3075460821650034|2.086358889532864|-0.8058206541888294|1|0|False|1|1
31164|N-(4-fluorophenyl)-1-(1H-indol-3-yl)methanimine|Fc1ccc(N=Cc2c[nH]c3ccccc23)cc1|18|238.265|4.057600000000002|28.15|1|1|0.0|2|3|3|18|0|0.6521177950550613|0.3135088599430743|2.153696993481031|-1.2595472661365603|1|0|False|1|1
31165|N-(4-chlorophenyl)-1-(1H-indol-3-yl)methanimine|Clc1ccc(N=Cc2c[nH]c3ccccc23)cc1|18|254.72000000000003|4.571900000000002|28.15|1|1|0.0|2|3|3|18|0|0.6490800350211182|0.3191627500916979|2.146951565324281|-1.1347218982149498|1|0|False|1|1
31166|N-(3,4-dichlorophenyl)-1-(1H-indol-3-yl)methanimine|Clc1ccc(N=Cc2c[nH]c3ccccc23)cc1Cl|19|289.165|5.2253000000000025|28.15|1|1|0.0|2|3|3|19|0|0.626008718089723|0.3310675982341735|2.2727717407273147|-1.248129156085847|0|0|False|1|1
31167|1-(1H-indol-3-yl)-N-[3-(trifluoromethyl)phenyl]methanimine|FC(F)(F)c1cccc(N=Cc2c[nH]c3ccccc23)c1|21|288.27200000000005|4.937300000000003|28.15|1|1|0.0625|2|3|3|21|0|0.6471169411918176|0.3311805558882266|2.3267720819706312|-1.246769104380814|1|0|False|1|1
31168|1-(1H-indol-3-yl)-N-(1,3-thiazol-2-yl)methanimine|C(=Nc1nccs1)c1c[nH]c2ccccc12|16|227.292|3.375000000000001|41.04|3|1|0.0|2|3|3|16|0|0.669825073165604|0.4986016890910983|2.6110763599637163|-1.3922431090336933|1|0|False|1|1
31171|1-(1H-indol-3-yl)-N-pyridin-2-ylmethanimine|C(=Nc1ccccn1)c1c[nH]c2ccccc12|17|221.263|3.313500000000001|41.04|2|1|0.0|2|3|3|17|0|0.662492721158824|0.4041646875562247|2.4174883012975688|-0.978879053944006|1|0|False|1|1
31172|1-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline|COc1cc2c(cc1OC)C(CCCCC1NCCc3cc(OC)c(OC)cc31)NCC2|32|440.5840000000002|4.355200000000004|60.98|6|2|0.5384615384615384|9|4|2|32|4|0.5653946590086099|0.6964306540793376|3.368137994750251|0.5477569849041689|1|1|False|1|1
31178|1-dibenzothiophen-3-ylethanone|CC(=O)c1ccc2c(c1)sc1ccccc12|16|226.3|4.257100000000003|17.07|2|0|0.0714285714285714|1|3|3|16|0|0.5665841957807921|0.2597812147926789|1.8281083415690684|-1.1030034807459872|1|0|False|1|1
31185|2-acetyloxy-5-(4-fluorophenyl)benzoic acid|CC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)O|20|274.247|3.116200000000001|63.60000000000001|3|1|0.0666666666666666|3|2|2|20|0|0.6895980072902037|0.5686612852366335|1.754463487699132|-0.3792628222472149|1|0|False|1|1
31186|3,9-dinitrofluoranthene|O=[N+]([O-])c1ccc2c(c1)-c1ccc([N+](=O)[O-])c3cccc-2c13|22|292.25|4.303600000000002|86.28|4|0|0.0|2|4|3|22|0|0.4067617049069634|0.5826487469830002|2.2114365085515217|-0.8739269868389452|1|0|False|1|1
31190|1,2,4-trichloro-5-(4-nitrophenoxy)benzene|O=[N+]([O-])c1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1|19|318.543|5.3473000000000015|52.370000000000005|3|0|0.0|3|2|2|19|0|0.4353957300086538|0.4824554197520803|1.8616137364239247|-1.2666360607865108|0|0|False|1|1
31194|N-(2-bromoethyl)-2,4-dinitroaniline|O=[N+]([O-])c1ccc(NCCBr)c([N+](=O)[O-])c1|16|290.07300000000004|2.3098|98.31|5|1|0.25|5|1|1|16|0|0.5093831890491104|0.5234050236762954|2.308901963720425|-1.6537404804108935|1|0|False|1|1
31209|2-benzylideneheptanal|CCCCCC(C=O)=Cc1ccccc1|15|202.297|3.8492000000000033|17.07|1|0|0.3571428571428571|6|1|1|15|0|0.3888206589950483|0.171994064987039|2.1492891116482813|0.5787359279897735|1|0|False|1|1
31228|acetic acid;N,N'-dibenzylethane-1,2-diamine|c1ccc(CNCCNCc2ccccc2)cc1|18|240.35|2.5660000000000007|24.06|2|2|0.25|7|2|2|18|0|0.7268444105550973|0.3897379429374844|1.4453775497437462|-0.4872412874686833|1|0|False|1|1
31237|dodecylbenzene|CCCCCCCCCCCCc1ccccc1|18|246.438|6.150000000000007|0.0|0|0|0.6666666666666666|11|1|1|18|0|0.4107085252793822|0.164970735719027|1.4777016378932224|0.0783776036304833|0|0|False|1|1
31238|tridecylbenzene|CCCCCCCCCCCCCc1ccccc1|19|260.465|6.540100000000007|0.0|0|0|0.6842105263157895|12|1|1|19|0|0.3742116004909498|0.1662310890656402|1.5168604819860558|0.0742524665973|0|0|False|1|1
31315|3,3-bis(4-hydroxyphenyl)-1H-indol-2-one|O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1|24|317.344|3.3843000000000014|69.56|3|3|0.05|2|4|3|24|0|0.6784177832036431|0.5626255983052681|2.2666200949599187|0.1557020286850874|1|0|False|1|1
31316|3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one|Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21|32|430.54400000000015|6.423740000000006|66.75999999999999|4|2|0.3214285714285714|4|4|3|32|0|0.4685521661783221|0.8940202345289006|2.850762803403894|0.4452019172707436|0|1|False|1|1
31321|N-[bis(aziridin-1-yl)phosphoryl]-N-ethyl-1,3,4-thiadiazol-2-amine|CCN(c1nncs1)P(=O)(N1CC1)N1CC1|16|259.275|1.1037|52.11|4|0|0.75|5|3|1|16|0|0.582859710517364|0.3890664151590159|3.8572813424812|-1.0944404544768624|1|0|False|1|1
31325|5-phenyl-5-thiophen-2-ylimidazolidine-2,4-dione|O=C1NC(=O)C(c2ccccc2)(c2cccs2)N1|18|258.302|1.8311|58.2|3|2|0.0769230769230769|2|3|2|18|2|0.8073542234513467|0.5084537063374944|2.9878303312308|-1.0170947060596942|1|0|False|1|1
31329|(1S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene|COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3|20|271.404|3.383400000000002|12.47|2|0|0.6666666666666666|1|4|1|20|6|0.7761322150181271|0.1635600124976935|3.989891419892393|1.1460822180825798|1|0|False|1|1
31331|4-(dimethylamino)-2,2-diphenylpentanenitrile|CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C|21|278.39900000000006|3.8364800000000026|27.03|2|0|0.3157894736842105|5|2|2|21|2|0.830662151126859|0.3457949624098985|2.741564162016456|-0.5553954381968713|1|0|False|1|1
31334|(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium;iodide|CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1|23|318.5250000000002|4.721100000000004|20.23|1|1|0.7142857142857143|8|2|1|23|2|0.6875795926365253|0.2323336297400433|3.175876216674258|0.0562986039694608|1|0|False|1|1
31383|sodium;N-(4-aminophenyl)sulfonylacetamide|CC(=O)NS(=O)(=O)c1ccc(N)cc1|14|214.246|0.0935999999999998|89.26|4|2|0.125|2|1|1|14|0|0.6828174314400922|0.3926611956588418|1.8742864068979603|-1.06353190738875|1|0|False|1|1
31385|N,N-dibutyl-4-chlorobenzenesulfonamide|CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)cc1|19|303.855|3.930900000000003|37.38|2|0|0.5714285714285714|8|1|1|19|0|0.7294372197204393|0.2648630968157505|1.8516498310984808|-1.635962470897674|1|0|False|1|1
31386|benzenesulfonylbenzene|O=S(=O)(c1ccccc1)c1ccccc1|15|218.277|2.519400000000001|34.14|2|0|0.0|2|2|2|15|0|0.7757963953886715|0.2913048610921587|1.3213101469515909|-0.955008241385|1|0|False|1|1
31388|N-chloro-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)NCl)cc1|12|205.66600000000005|1.42712|46.17|2|1|0.1428571428571428|2|1|1|12|0|0.7429075355253769|0.2578472194306976|2.04253723448476|-1.230925271766733|1|0|False|1|1
31389|sodium;3-nitrobenzenesulfonate|O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1|13|202.167|0.4989000000000001|100.34|5|0|0.0|2|1|1|13|0|0.3945020261455702|0.3299713152230416|2.551840202497514|-1.7020381643785387|1|0|False|1|1
31390|4-amino-N-phenylbenzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1|17|248.30700000000004|2.0696|72.19|3|2|0.0|3|2|2|17|0|0.8166373474728847|0.5609578857301245|1.5292502356867104|-1.4429188977005705|1|0|False|1|1
31400|N-[5-amino-2-(4-aminophenyl)sulfonylphenyl]sulfonylacetamide|CC(=O)NS(=O)(=O)c1cc(N)ccc1S(=O)(=O)c1ccc(N)cc1|24|369.42400000000015|0.5085999999999996|149.42000000000002|7|3|0.0714285714285714|4|2|2|24|0|0.6644432218650244|0.5061526829720251|2.402934005913094|-0.9894007755381456|1|0|False|1|1
31404|2,6-ditert-butyl-4-methylphenol|Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|16|220.356|4.295620000000004|20.23|1|1|0.6|0|1|1|16|0|0.6909972184662642|0.1644727097657784|2.10362001380987|0.0705659905014|1|0|False|1|1
31405|2,6-ditert-butylphenol|CC(C)(C)c1cccc(C(C)(C)C)c1O|15|206.32899999999995|3.987200000000004|20.23|1|1|0.5714285714285714|0|1|1|15|0|0.6802500634680616|0.1620556045902535|2.055502349573148|-0.0279306821600399|1|0|False|1|1
31411|(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one|COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C|30|413.4260000000003|2.881800000000001|75.69000000000001|8|0|0.4090909090909091|4|5|2|30|4|0.7086818239336454|0.5066897255700222|3.5529000234360035|1.33640808491615|1|0|False|1|1
31412|hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaene-8,19-dione|O=C1c2ccccc2-c2ccc3c4c(ccc1c24)-c1ccccc1C3=O|26|332.35800000000006|5.262600000000004|34.14|2|0|0.0|0|6|4|26|0|0.3799719250240367|0.2888401160078944|1.8803269088910728|0.1553998894143461|0|0|False|1|1
31413|1-nitro-9,10-dioxoanthracene-2-carboxylic acid|O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2[N+](=O)[O-]|22|297.222|2.0684|114.58|5|1|0.0|2|3|2|22|0|0.5716114650765802|0.6152063956165917|2.1414510494944494|-0.0291618258916272|1|0|True|1|1
31415|(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol|COc1cc2c(cc1O)CC1NCCc3cc(OC)c(OC)c-2c31|24|327.3800000000001|2.8279000000000014|59.95|5|2|0.3684210526315789|3|4|2|24|2|0.90767798097177|0.7248847173427672|3.1087775038686534|1.7832438643684752|1|0|False|1|1
31416|1,4-bis(4-methylanilino)anthracene-9,10-dione|Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1|32|418.4960000000002|6.566040000000005|58.2|4|2|0.0714285714285714|4|5|4|32|0|0.3466905781524575|0.7694425628436118|2.0275262966659167|-0.3442195411520249|0|1|True|1|1
31417|N-[8-[(8-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide|O=C(Nc1cccc2c1C(=O)c1c(Nc3cccc4c3C(=O)c3c(NC(=O)c5ccccc5)cccc3C4=O)cccc1C2=O)c1ccccc1|51|667.6770000000002|7.485600000000006|138.51|7|3|0.0|6|8|6|51|0|0.1670880384439728|0.3333185142214275|2.4692722565301715|-0.2534042172886275|0|1|True|1|1
31418|1-bromo-4-(methylamino)anthracene-9,10-dione|CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O|19|316.15400000000005|3.2662000000000013|46.17|3|1|0.0666666666666666|1|3|2|19|0|0.7493775901808958|0.4782397915500739|2.156665779518713|-0.1149081296389789|1|0|True|1|1
31419|1,8-diamino-4,5-dihydroxyanthracene-9,10-dione|Nc1ccc(O)c2c1C(=O)c1c(N)ccc(O)c1C2=O|20|270.244|1.0376|126.64|6|4|0.0|0|3|2|20|0|0.3568197239593934|0.3386355375726963|2.496633744109385|0.603304789652865|0|0|True|1|1
31420|1,4-diaminoanthracene-9,10-dione|Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O|18|238.246|1.6264|86.18|4|2|0.0|0|3|2|18|0|0.5826021477539958|0.5269739224196163|2.086364349068837|0.1230622624137944|1|0|True|1|1
31421|4,5-dichloro-1-nitroanthracene-9,10-dione|O=C1c2c(Cl)cccc2C(=O)c2c([N+](=O)[O-])ccc(Cl)c21|21|322.103|3.6770000000000014|77.28|4|0|0.0|1|3|2|21|0|0.505674345214352|0.5107847321997232|2.2853561710394565|-0.5898612928420476|1|0|True|1|1
31422|naphthalene-1,4,5,8-tetracarboxylic acid|O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12|22|304.21000000000004|1.6326|149.2|4|4|0.0|4|2|2|22|0|0.665315194278553|0.4395678453551994|1.8948374743251024|0.1420552646314636|1|0|False|1|1
31423|pyrene|c1cc2ccc3cccc4ccc(c1)c2c34|16|202.256|4.584000000000002|0.0|0|0|0.0|0|4|4|16|0|0.3658985689510571|0.222447496472781|1.4422664718888942|-0.0587916808562875|1|0|False|1|1
31425|6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16,19-octaene-2,12-dione|O=C1c2ccc3nc(-c4ccccc4)sc3c2C(=O)c2ccc3nc(-c4ccccc4)sc3c21|34|474.5660000000002|7.015400000000004|59.92|6|0|0.0|2|7|6|34|0|0.2702385666847766|0.3642835097224272|2.520195563101545|-0.4040064506362647|0|1|True|1|1
31426|2-methyl-1-nitroanthracene-9,10-dione|Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O|20|267.24|2.6786200000000004|77.28|4|0|0.0666666666666666|1|3|2|20|0|0.5013315018102388|0.4790540482126875|2.112701249936892|-0.19365110479399|1|0|True|1|1
31453|5-(1-methoxyethyl)-2-phenyl-5-propan-2-yl-1,3-dioxane|COC(C)C1(C(C)C)COC(c2ccccc2)OC1|19|264.365|3.4093000000000027|27.69|3|0|0.625|4|2|1|19|2|0.8337903897389523|0.2895129920453897|3.350008037665937|0.5481788458733999|1|0|False|1|1
31470|1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]piperidine|c1ccc2c(c1)CCc1ccccc1C2CCCN1CCCCC1|24|319.4920000000002|5.183200000000005|3.24|1|0|0.4782608695652174|4|4|2|24|0|0.749995302759421|0.3659790305700254|2.1133866501438643|-0.3292120421283001|0|0|False|1|1
31474|1-(2-chloroethyl)-6-methyl-2-[2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]benzimidazole|Cc1ccc2nc(C=Cc3nc4ccc(C)cc4n3CCCl)[nH]c2c1|25|350.8530000000001|4.938640000000003|46.5|3|1|0.2|4|4|4|25|0|0.5298101834120736|0.5931767312017255|2.669522390022795|-1.3072596749467922|1|0|False|1|1
31475|N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodobenzamide|O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O|27|626.0150000000001|6.952800000000003|58.56|3|2|0.0|4|3|3|27|0|0.3086347876867123|0.7077291350900181|2.235396115684175|-1.334544583605174|0|0|False|1|1
31478|1-(3,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)propane-1,3-diol|COc1ccc(OC(CO)C(O)c2ccc(OC)c(OC)c2)cc1|24|334.36800000000005|2.1857|77.38000000000001|6|2|0.3333333333333333|8|2|2|24|4|0.7704778983480766|0.7296958279726564|2.7317396159210308|0.6070721172382668|1|0|False|1|1
31479|2-anthracen-9-ylethyl(dimethyl)azanium;chloride|C[NH+](C)CCc1c2ccccc2cc2ccccc12|19|250.365|2.6800000000000006|4.44|0|1|0.2222222222222222|3|3|3|19|0|0.6817158757134341|0.3774133642915998|2.827453698769272|0.024182284104621|1|0|False|1|1
31480|2-anthracen-9-yl-N,N-dimethylethanamine|CN(C)CCc1c2ccccc2cc2ccccc12|19|249.357|4.097100000000003|3.24|1|0|0.2222222222222222|3|3|3|19|0|0.6317102124989706|0.3538550213784551|1.85868614632172|-0.1886137943809579|1|0|False|1|1
31481|1-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-3-ethylindole;chloride|CCc1cn(CC2=NCC[NH2+]2)c2ccccc12|17|228.319|1.1792|33.9|2|1|0.3571428571428571|3|3|2|17|0|0.8183809833022955|0.3701648415840466|3.4974490433790173|-0.9279353422071824|1|0|False|1|1
31482|1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-ethylindole|CCc1cn(CC2=NCCN2)c2ccccc12|17|227.311|2.2054|29.32|3|1|0.3571428571428571|3|3|2|17|0|0.8555033482411897|0.4456110188440714|2.533471504917479|-0.9516806558384764|1|0|False|1|1
31483|2-(2-butoxy-3-methoxybenzoyl)oxyethyl-diethylazanium;chloride|CCCCOc1c(OC)cccc1C(=O)OCC[NH+](CC)CC|23|324.44100000000003|1.9556|49.2|4|1|0.6111111111111112|11|1|1|23|0|0.4992593222079814|0.373178192207342|3.0932356864353725|-0.2567402817513391|1|0|False|1|1
31485|2-(2-butoxy-3-methoxybenzoyl)oxyethyl-butylazanium;chloride|CCCC[NH2+]CCOC(=O)c1cccc(OC)c1OCCCC|23|324.44100000000014|2.3944|61.370000000000005|4|1|0.6111111111111112|12|1|1|23|0|0.4736210139303908|0.3921872048926712|2.968285098417621|-0.2881605133100347|1|0|False|1|1
31489|N-ethoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide|CCONC(=O)C1N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1(C)C|26|377.46600000000007|0.8439000000000005|87.74000000000001|5|2|0.5|6|3|1|26|6|0.5667394962688777|0.5764376314364693|3.50994909284084|-0.2161839597498615|1|0|False|1|1
31494|1-(4-methoxyphenyl)-2-phenylethane-1,2-dione|COc1ccc(C(=O)C(=O)c2ccccc2)cc1|18|240.258|2.760800000000001|43.370000000000005|3|0|0.0666666666666666|4|2|2|18|0|0.6093065898375504|0.4434045547015774|1.5283928015575263|-0.3213691149486555|1|0|True|1|1
31497|4-methoxy-N,N-bis(oxiran-2-ylmethyl)aniline|COc1ccc(N(CC2CO2)CC2CO2)cc1|17|235.283|1.2992|37.53|4|0|0.5384615384615384|6|3|1|17|4|0.6964794467603792|0.3531745538025508|3.030341203760088|-0.4727957886212294|1|0|True|1|1
31500|disodium;(3-benzoylphenyl)-(difluoromethylsulfonyl)azanide|O=C(c1ccccc1)c1cccc([N-]S(=O)(=O)C(F)F)c1|21|310.301|3.475200000000002|65.31|3|0|0.0714285714285714|5|2|2|21|0|0.7941663434822079|0.538522471326976|3.0089115249414533|-0.6032193786186333|1|0|False|1|1
31501|N-(3-benzoylphenyl)-1,1-difluoromethanesulfonamide|O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1|21|311.309|2.881900000000001|63.24|3|1|0.0714285714285714|5|2|2|21|0|0.863649405963456|0.6375267738961715|1.9920547610157229|-1.1682811238998716|1|0|False|1|1
31503|N-methylacridin-9-amine|CNc1c2ccccc2nc2ccccc12|16|208.264|3.4297000000000013|24.92|2|1|0.0714285714285714|1|3|3|16|0|0.6195928957097172|0.3292035886054004|1.7405798992435866|-0.4203024890644187|1|0|True|1|1
31504|N-(5-acetamido-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1cccc(NC(C)=O)c1-2|21|280.327|3.1746000000000016|58.2|2|2|0.1764705882352941|2|3|2|21|0|0.7571530455272678|0.4315293115351464|2.111409982883277|-0.7445182404792715|1|0|False|1|1
31507|N'-phthalazin-1-ylacetohydrazide|CC(=O)NNc1nncc2ccccc12|15|202.217|1.0927999999999995|66.91|4|2|0.1|2|2|2|15|0|0.7152841953257925|0.5612180929260955|2.303184281594614|-1.5540830687548064|1|0|False|1|1
31508|7-methyl-4-phenyl-1-propan-2-ylquinazolin-2-one|Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1|21|278.355|3.952820000000002|34.89|3|0|0.2222222222222222|2|3|3|21|0|0.7110319174207936|0.4247065933766087|2.0898780402496406|-1.1168629496376716|1|0|False|1|1
31509|3-ethyl-2-methyl-5-(piperidin-1-ylmethyl)-1,5,6,7-tetrahydroindol-4-one|CCc1c(C)[nH]c2c1C(=O)C(CN1CCCCC1)CC2|20|274.408|3.116520000000002|36.1|2|1|0.7058823529411765|3|3|1|20|2|0.919038769669576|0.2876168745579762|3.08829578938772|-0.400346174867385|1|0|False|1|1
31512|[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-methylazanium;chloride|C[NH2+]CC(O)c1cc(OC)c(O)c(OC)c1|16|228.268|-0.3640000000000001|75.53000000000002|4|3|0.4545454545454545|5|1|1|16|2|0.6428465806674537|0.4203226251144211|3.60996353195642|0.6053872659812751|1|0|False|1|1
31513|4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol|CNCC(O)c1cc(OC)c(O)c(OC)c1|16|227.26|0.6622000000000001|70.95|5|3|0.4545454545454545|5|1|1|16|2|0.6890801516873615|0.4444727880095494|2.6066197036916616|0.9142997771127752|1|0|False|1|1
31524|3-(1-azaspiro[4.5]decan-1-yl)-2-methyl-1,1-diphenylpropan-1-ol|CC(CN1CCCC12CCCCC2)C(O)(c1ccccc1)c1ccccc1|27|363.545|5.357300000000007|23.47|2|1|0.52|5|4|2|27|2|0.7731116729346144|0.4356559079047925|3.4872006528490864|-0.0199335892081296|0|0|False|1|1
31527|5-[2-(dimethylamino)ethyl]-3-ethylsulfonyl-11-methylbenzo[b][1,4]benzodiazepin-6-one|CCS(=O)(=O)c1ccc2c(c1)N(CCN(C)C)C(=O)c1ccccc1N2C|27|387.5050000000001|2.7699000000000016|60.93000000000001|5|0|0.35|5|3|2|27|0|0.7895170091786033|0.6855954653450276|2.388152573064632|-1.4712799079896963|1|0|False|1|1
31533|5-piperidin-1-ylnaphtho[2,3-h]quinoline-7,12-dione|O=C1c2ccccc2C(=O)c2c1cc(N1CCCCC1)c1cccnc21|26|342.398|4.000500000000003|50.27|4|0|0.2272727272727272|1|5|3|26|0|0.5245444267463509|0.539122319722797|2.2479539833907847|-0.3317574311679191|1|0|True|1|1
31534|5-morpholin-4-ylnaphtho[2,3-h]quinoline-7,12-dione|O=C1c2ccccc2C(=O)c2c1cc(N1CCOCC1)c1cccnc21|26|344.37|2.846800000000001|59.5|5|0|0.1904761904761904|1|5|3|26|0|0.5313540161919474|0.577620298014482|2.306667141285523|-0.5114850815050307|1|0|True|1|1
31536|(2-hydroxy-3-naphthalen-1-ylpropyl)-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(O)Cc1cccc2ccccc12|18|244.358|1.7150000000000003|36.84|1|2|0.375|5|2|2|18|2|0.8252765610809549|0.3547802255712737|3.285842478811725|-0.0626020929451166|1|0|False|1|1
31537|1-naphthalen-1-yl-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)Cc1cccc2ccccc12|18|243.35|2.741200000000001|32.26|2|2|0.375|5|2|2|18|2|0.8460271690264451|0.4167252337818221|2.334158315915799|-0.1833609609245278|1|0|False|1|1
31538|tert-butyl-(2-hydroxy-3-naphthalen-1-ylpropyl)azanium;chloride|CC(C)(C)[NH2+]CC(O)Cc1cccc2ccccc12|19|258.38500000000005|2.1051|36.84|1|2|0.4117647058823529|4|2|2|19|2|0.8655989153419944|0.3537026212826784|3.2869975877385063|-0.0574572309855052|1|0|False|1|1
31539|1-(tert-butylamino)-3-naphthalen-1-ylpropan-2-ol|CC(C)(C)NCC(O)Cc1cccc2ccccc12|19|257.377|3.131300000000002|32.26|2|2|0.4117647058823529|4|2|2|19|2|0.8816958833132369|0.4141240300506257|2.408960722716735|-0.2603762248956631|1|0|False|1|1
31540|(2-hydroxy-4-phenylbutyl)-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(O)CCc1ccccc1|15|208.325|0.9519000000000004|36.84|1|2|0.5384615384615384|6|1|1|15|2|0.7173903501256178|0.2402729085848484|3.394839486426571|0.33843029869828|1|0|False|1|1
31541|4-phenyl-1-(propan-2-ylamino)butan-2-ol|CC(C)NCC(O)CCc1ccccc1|15|207.317|1.9781|32.26|2|2|0.5384615384615384|6|1|1|15|2|0.7473071417954245|0.2839077564308388|2.239546079833165|0.29540457560112|1|0|False|1|1
31542|tert-butyl-(2-hydroxy-4-phenylbutyl)azanium;chloride|CC(C)(C)[NH2+]CC(O)CCc1ccccc1|16|222.352|1.342|36.84|1|2|0.5714285714285714|5|1|1|16|2|0.7748753959204345|0.2437048863635365|3.380807490323635|0.3194752977976062|1|0|False|1|1
31543|1-(tert-butylamino)-4-phenylbutan-2-ol|CC(C)(C)NCC(O)CCc1ccccc1|16|221.344|2.3682|32.26|2|2|0.5714285714285714|5|1|1|16|2|0.7997895541846175|0.2871409679365896|2.323480567246712|0.1740261036025437|1|0|False|1|1
31546|(4-heptoxynaphthalene-1-carboximidoyl)-di(propan-2-yl)azanium;chloride|CCCCCCCOc1ccc(C(=N)[NH+](C(C)C)C(C)C)c2ccccc12|27|369.57300000000015|5.216070000000004|37.52|2|2|0.5416666666666666|10|2|2|27|0|0.3363694227912059|0.3832186288339098|2.9422902695303303|-0.0660192377693555|0|0|False|1|1
31547|4-heptoxy-N,N-di(propan-2-yl)naphthalene-1-carboximidamide|CCCCCCCOc1ccc(C(=N)N(C(C)C)C(C)C)c2ccccc12|27|368.5650000000001|6.633170000000007|36.32|2|1|0.5416666666666666|10|2|2|27|0|0.2900076066588241|0.3721234257917958|2.382678577222638|-0.3280344815063926|0|0|False|1|1
31553|(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one|COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O|35|482.4410000000002|2.3627|155.14|10|5|0.24|4|5|3|35|8|0.3741998878225389|0.2429293479146378|3.991982106469655|1.961322733856146|1|0|False|1|1
31555|6,7-dimethoxy-1-pentyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CCCCCC1[NH2+]CCc2cc(OC)c(OC)cc21|19|264.389|2.4447|35.07|2|1|0.625|6|2|1|19|2|0.8009982206394076|0.3058013071356317|3.615667399059261|0.4908461055969683|1|0|False|1|1
31556|6,7-dimethoxy-1-pentyl-1,2,3,4-tetrahydroisoquinoline|CCCCCC1NCCc2cc(OC)c(OC)cc21|19|263.381|3.470900000000002|30.49|3|1|0.625|6|2|1|19|2|0.7971611696455926|0.3647368067322552|2.621672527264387|0.9887966269738634|1|0|False|1|1
31558|(2-oxo-1,2-diphenylethyl)-pyridin-2-ylazanium;chloride|O=C(c1ccccc1)C([NH2+]c1ccccn1)c1ccccc1|22|289.358|2.9007000000000014|46.57|2|1|0.0526315789473684|5|3|3|22|2|0.7341114208467748|0.5227010258500807|3.1764560139049323|-0.4216373906863637|1|0|False|1|1
31559|1,2-diphenyl-2-(pyridin-2-ylamino)ethanone|O=C(c1ccccc1)C(Nc1ccccn1)c1ccccc1|22|288.35|4.117700000000003|41.99|3|1|0.0526315789473684|5|3|3|22|2|0.7180970919370167|0.6266879152761123|2.30121080680434|-0.8136505793229091|1|0|False|1|1
31573|4-N-ethyl-2-N-(3-methylbutan-2-yl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)C(C)C)nc(SC)n1|17|255.391|2.4817|62.73|6|2|0.7272727272727273|6|1|1|17|2|0.7614726198180213|0.4862516904090899|3.111649920318444|-1.3352264384838706|1|0|False|1|1
31575|1-(2-propoxyethyl)indole|CCCOCCn1ccc2ccccc21|15|203.285|3.0679000000000016|14.16|2|0|0.3846153846153846|5|2|2|15|0|0.6811007260208526|0.2765895473026629|1.9468603915311888|-1.5546377514938263|1|0|False|1|1
31578|methyl-[2-(5-methyl-1-benzothiophen-3-yl)ethyl]azanium;chloride|C[NH2+]CCc1csc2ccc(C)cc12|14|206.334|1.9454200000000004|16.61|1|1|0.3333333333333333|3|2|2|14|0|0.7902273943330177|0.2609952323486386|3.3633002010767523|-1.1766660915989358|1|0|False|1|1
31579|N-methyl-2-(5-methyl-1-benzothiophen-3-yl)ethanamine|CNCCc1csc2ccc(C)cc12|14|205.326|2.971620000000001|12.03|2|1|0.3333333333333333|3|2|2|14|0|0.8120108390888285|0.2946734189736503|2.2183998164613694|-1.00982207034165|1|0|False|1|1
31580|2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylazanium;chloride|C[NH2+]CCc1csc2ccc(Br)cc12|14|271.20300000000003|2.3995000000000006|16.61|1|1|0.2727272727272727|3|2|2|14|0|0.8824733072836857|0.2810123186809803|3.470445201076753|-1.15162600973815|1|0|False|1|1
31581|2-(5-bromo-1-benzothiophen-3-yl)-N-methylethanamine|CNCCc1csc2ccc(Br)cc12|14|270.195|3.4257000000000017|12.03|2|1|0.2727272727272727|3|2|2|14|0|0.90063943108816|0.3161239316933121|2.325544816461369|-0.984781988480864|1|0|False|1|1
31582|2-(5-bromo-1-benzothiophen-3-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCc1csc2ccc(Br)cc12|15|285.23|2.3508000000000004|4.44|1|1|0.3333333333333333|3|2|2|15|0|0.882726463919438|0.3940887739815852|3.577616635287433|-0.9544067214472732|1|0|False|1|1
31583|2-(5-bromo-1-benzothiophen-3-yl)-N,N-dimethylethanamine|CN(C)CCc1csc2ccc(Br)cc12|15|284.22200000000004|3.767900000000002|3.24|2|0|0.3333333333333333|3|2|2|15|0|0.8290233825868759|0.3998786733325731|2.282440811111609|-1.2369318322856069|1|0|False|1|1
31588|1-[2-(4-chlorophenyl)sulfinylethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCS(=O)c1ccc(Cl)cc1)N(C)CC2|26|393.93600000000015|4.084100000000003|38.77|4|0|0.4|6|3|2|26|4|0.7406753149469577|0.6054857158322817|3.280818666177712|0.0481387978205192|1|0|False|1|1
31593|N-benzyl-2-(2-nitroimidazol-1-yl)acetamide|O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1|19|260.253|1.1077|90.06|5|1|0.1666666666666666|5|2|2|19|0|0.6436381792760206|0.7107347490736978|2.0911053537809288|-1.4180435977963686|1|0|False|1|1
31601|N,N,5-trimethyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxamide|Cc1onc(-c2ccc([N+](=O)[O-])o2)c1C(=O)N(C)C|19|265.225|1.85302|102.62|6|0|0.2727272727272727|3|2|2|19|0|0.6193727709202962|0.5149099956562206|2.630926771578816|-1.8303165468720737|1|0|False|1|1
31602|N',N',5-trimethyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carbohydrazide|Cc1onc(-c2ccc([N+](=O)[O-])o2)c1C(=O)NN(C)C|20|280.24|1.3576199999999998|114.65|7|1|0.2727272727272727|4|2|2|20|0|0.6635843339967364|0.5642878598625248|2.8076183594940023|-1.6189869984042704|1|0|False|1|1
31606|3-methyl-5-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxamide|Cc1noc(-c2ccc([N+](=O)[O-])o2)c1C(N)=O|17|237.171|1.25012|125.4|6|1|0.1111111111111111|3|2|2|17|0|0.6318566425477651|0.5586446918041483|2.7760950099342026|-1.630648853876053|1|0|False|1|1
31607|N,N,3-trimethyl-5-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxamide|Cc1noc(-c2ccc([N+](=O)[O-])o2)c1C(=O)N(C)C|19|265.225|1.85302|102.62|6|0|0.2727272727272727|3|2|2|19|0|0.6193727709202962|0.5149099956562206|2.788634463886508|-1.806098501341916|1|0|False|1|1
31609|2-[1-(4-methylphenyl)ethoxycarbonyl]benzoic acid|Cc1ccc(C(C)OC(=O)c2ccccc2C(=O)O)cc1|21|284.311|3.611220000000002|63.60000000000001|3|1|0.1764705882352941|4|2|2|21|2|0.8710143504505782|0.607657981438967|2.1949376727838885|-0.5805236896229333|1|0|False|1|1
31614|2-(2-ethylsulfanylethylsulfanyl)-1H-benzimidazole|CCSCCSc1nc2ccccc2[nH]1|15|238.38100000000003|3.408100000000001|28.68|3|1|0.3636363636363636|5|2|2|15|0|0.639018361899283|0.4898252914365382|2.333202699223497|-2.181893595496407|1|0|False|1|1
31616|2-hydroxy-2-oxoacetate;1-[3-methoxy-4-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-ium-1-yl]propoxy]phenyl]ethanone|COc1cc(C(C)=O)ccc1OCCC[NH+]1CCC(Oc2ccccc2OC)C1|29|400.4950000000001|2.4115|58.43000000000001|5|1|0.4347826086956521|10|3|2|29|4|0.4903404534474352|0.6300973967191297|3.744626139826301|-0.1262358865899|1|0|False|1|1
31617|1-[3-methoxy-4-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propoxy]phenyl]ethanone|COc1cc(C(C)=O)ccc1OCCCN1CCC(Oc2ccccc2OC)C1|29|399.4870000000001|3.8286000000000016|57.23|6|0|0.4347826086956521|10|3|2|29|2|0.4470841248333284|0.4966219089174275|2.51822434091139|-0.6721933712745553|1|0|False|1|1
31618|2-hydroxy-2-oxoacetate;1-[3-methoxy-4-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-ium-1-yl]butoxy]phenyl]ethanone|COc1cc(C(C)=O)ccc1OCCCC[NH+]1CCC(Oc2ccccc2OC)C1|30|414.52200000000016|2.8016000000000005|58.43000000000001|5|1|0.4583333333333333|11|3|2|30|4|0.4526692169011683|0.6187179642742135|3.7449932655700655|-0.12132103460586|1|0|False|1|1
31619|1-[3-methoxy-4-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butoxy]phenyl]ethanone|COc1cc(C(C)=O)ccc1OCCCCN1CCC(Oc2ccccc2OC)C1|30|413.5140000000001|4.218700000000004|57.23|6|0|0.4583333333333333|11|3|2|30|2|0.4061330533474721|0.4861462026406902|2.548011808487603|-0.6223977147010268|1|0|False|1|1
31620|tert-butyl-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium;sulfate|CC(C)(C)[NH2+]CC(O)c1cc(O)cc(O)c1|16|226.296|0.4931000000000001|77.30000000000001|3|4|0.5|3|1|1|16|2|0.605661211915539|0.2650438013561271|3.978135062751207|0.6552529037577564|1|0|False|1|1
31623|acridine-1,9-diamine|Nc1cccc2nc3ccccc3c(N)c12|16|209.252|2.5524000000000004|64.92999999999999|3|2|0.0|0|3|3|16|0|0.4414472626928828|0.4876638558983602|2.050877906786459|-0.3665419334403811|1|0|True|1|1
31624|acridine-2,9-diamine|Nc1ccc2nc3ccccc3c(N)c2c1|16|209.252|2.5524|64.92999999999999|3|2|0.0|0|3|3|16|0|0.4414472626928828|0.4876638558983602|1.9386367696627147|-0.5248440399806625|1|0|True|1|1
31625|acridine-2,7-diamine|Nc1ccc2nc3ccc(N)cc3cc2c1|16|209.252|2.5524000000000004|64.92999999999999|3|2|0.0|0|3|3|16|0|0.4414472626928828|0.4876638558983602|2.063101652605857|-0.4199891561947688|1|0|False|1|1
31626|1-methylacridin-9-amine|Cc1cccc2nc3ccccc3c(N)c12|16|208.264|3.278620000000001|38.91|2|1|0.0714285714285714|0|3|3|16|0|0.5756714816531846|0.3511827819400246|1.8893233917362924|-0.4979332062840874|1|0|True|1|1
31627|2-methylacridin-9-amine|Cc1ccc2nc3ccccc3c(N)c2c1|16|208.264|3.278620000000001|38.91|2|1|0.0714285714285714|0|3|3|16|0|0.5756714816531846|0.3511827819400246|1.782605665983784|-0.7277335035434623|1|0|True|1|1
31628|3-methylacridin-9-amine|Cc1ccc2c(N)c3ccccc3nc2c1|16|208.26400000000004|3.278620000000001|38.91|2|1|0.0714285714285714|0|3|3|16|0|0.5756714816531846|0.3511827819400246|1.805135766318232|-0.759752037391525|1|0|True|1|1
31629|7-chloroacridin-2-amine|Nc1ccc2nc3ccc(Cl)cc3cc2c1|16|228.682|3.6236000000000006|38.91|2|1|0.0|0|3|3|16|0|0.4715008338671588|0.3590389347891394|1.94030432819114|-0.9513442297798312|1|0|False|1|1
31631|9-aminoacridin-4-ol|Nc1c2ccccc2nc2c(O)cccc12|16|210.236|2.6758000000000006|59.14|3|2|0.0|0|3|3|16|0|0.5606550330505325|0.4814034195592317|1.972096301435288|-0.1058822402515874|1|0|True|1|1
31632|10-methylacridin-10-ium-2-amine|C[n+]1c2ccccc2cc2cc(N)ccc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.3437321503567664|0.2725691393222961|2.4254615188265927|0.1154290083942437|1|0|True|1|1
31633|10-methylacridin-10-ium-3-amine|C[n+]1c2ccccc2cc2ccc(N)cc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.3437321503567664|0.2725691393222961|2.4034551643115414|0.2191250369913688|1|0|True|1|1
31635|2-(2-phenylethylamino)benzoic acid|O=C(O)c1ccccc1NCCc1ccccc1|18|241.29|3.039400000000001|49.33|2|2|0.1333333333333333|5|2|2|18|0|0.8454910409851711|0.4644723605727548|1.4884793313173592|-0.654057837977511|1|0|False|1|1
31636|2-iodo-7-nitro-9H-fluorene|O=[N+]([O-])c1ccc2c(c1)Cc1cc(I)ccc1-2|17|337.116|3.7706000000000017|43.14|2|0|0.0769230769230769|1|3|2|17|0|0.3854015880290977|0.3294849769351909|2.2779954279944032|-1.271692102784053|1|0|False|1|1
31640|7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F|24|352.743|4.086300000000002|32.67|2|0|0.1764705882352941|2|3|2|24|0|0.8010325134858471|0.3346573494691833|2.391377924541109|-0.9894557742125|1|0|False|1|1
31641|tert-butyl-[3-(2-cyanophenoxy)-2-hydroxypropyl]azanium;chloride|CC(C)(C)[NH2+]CC(O)COc1ccccc1C#N|18|249.334|0.6598800000000007|69.86000000000001|3|2|0.5|5|1|1|18|2|0.805106695728746|0.4168961961792935|3.5932786224999704|-0.8122040539087536|1|0|False|1|1
31647|2-(2-benzoylphenyl)acetic acid|O=C(O)Cc1ccccc1C(=O)c1ccccc1|18|240.258|2.5447000000000006|54.37|2|1|0.0666666666666666|4|2|2|18|0|0.8353937840701279|0.4552941794214286|1.6006045662634083|-0.2571174636769111|1|0|False|1|1
31650|N-[(2,6-dichlorophenyl)methylideneamino]-4,5-dihydro-1H-imidazol-2-amine|Clc1cccc(Cl)c1C=NNC1=NCCN1|16|257.124|1.8761000000000003|48.78|4|2|0.2|2|2|1|16|0|0.6273517705462919|0.4010068192949258|2.667718040565724|-1.2183391115248186|1|0|False|1|1
31658|N-hydroxy-2-(3-methyl-4-propoxyphenyl)acetamide|CCCOc1ccc(CC(=O)NO)cc1C|16|223.272|1.83172|58.56|3|2|0.4166666666666667|5|1|1|16|0|0.5911286039010988|0.4052471361115909|1.928578195628054|-0.7785002359156502|1|0|False|1|1
31659|2-(3-chloro-4-propoxyphenyl)-N-hydroxyacetamide|CCCOc1ccc(CC(=O)NO)cc1Cl|16|243.69|2.1767000000000003|58.56|3|2|0.3636363636363636|5|1|1|16|0|0.6156363743489961|0.4160875958499984|1.935296727096583|-1.0053980991660874|1|0|False|1|1
31660|2-(3-chloro-4-pentoxyphenyl)-N-hydroxyacetamide|CCCCCOc1ccc(CC(=O)NO)cc1Cl|18|271.744|2.956900000000001|58.56|3|2|0.4615384615384615|7|1|1|18|0|0.4553490225955947|0.4353196581609191|1.92565204137653|-0.7374729170395056|1|0|False|1|1
31661|N-hydroxy-2-(4-prop-2-ynoxyphenyl)acetamide|C#CCOc1ccc(CC(=O)NO)cc1|15|205.213|0.7465|58.56|3|2|0.1818181818181818|4|1|1|15|0|0.4329025119634001|0.3797545944163003|2.1385891627599616|-1.0810598878325266|1|0|False|1|1
31664|N-(1-methylpyrrolidin-3-yl)-N,2-diphenylacetamide|CN1CCC(N(C(=O)Cc2ccccc2)c2ccccc2)C1|22|294.3980000000001|2.966400000000001|23.55|2|0|0.3157894736842105|4|3|2|22|2|0.8653063461219515|0.3312827941789572|2.425267053106115|-1.0887159082878095|1|0|False|1|1
31665|4-pyrrolidin-1-ium-3-yl-1,4-benzoxazin-3-one;chloride|O=C1COc2ccccc2N1C1CC[NH2+]C1|16|219.26399999999992|-0.2522999999999997|46.15|2|1|0.4166666666666667|1|3|1|16|2|0.7075649936369323|0.2345541188623593|3.95936742188144|-0.3650229395504374|1|0|False|1|1
31666|4-pyrrolidin-3-yl-1,4-benzoxazin-3-one|O=C1COc2ccccc2N1C1CCNC1|16|218.256|0.7738999999999998|41.57|3|1|0.4166666666666667|1|3|1|16|2|0.7568262654842438|0.2862014450903391|2.843626669017281|-0.3507014216526249|1|0|False|1|1
31667|2-hydroxy-2-oxoacetate;4-[1-(3-oxo-3-phenylpropyl)pyrrolidin-1-ium-3-yl]-1,4-benzoxazin-3-one|O=C(CC[NH+]1CCC(N2C(=O)COc3ccccc32)C1)c1ccccc1|26|351.4260000000001|1.3422000000000012|51.05|3|1|0.3333333333333333|5|4|2|26|4|0.8274741804898511|0.6209790810626549|3.944357704500602|-0.3054299855061923|1|0|False|1|1
31668|4-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]-1,4-benzoxazin-3-one|O=C(CCN1CCC(N2C(=O)COc3ccccc32)C1)c1ccccc1|26|350.4180000000001|2.7593000000000005|49.85000000000001|4|0|0.3333333333333333|5|4|2|26|2|0.7783065414427682|0.6136444688389974|2.6820797263749228|-0.8363023619225382|1|0|False|1|1
31671|1,1-diphenylpropan-2-yl(2-hydroxyethyl)azanium;chloride|CC([NH2+]CCO)C(c1ccccc1)c1ccccc1|19|256.369|1.7626999999999995|36.84|1|2|0.2941176470588235|6|2|2|19|2|0.8116961465873895|0.3627434721120933|3.241155371087233|0.0621326902791368|1|0|False|1|1
31672|2-(1,1-diphenylpropan-2-ylamino)ethanol|CC(NCCO)C(c1ccccc1)c1ccccc1|19|255.361|2.7889000000000017|32.26|2|2|0.2941176470588235|6|2|2|19|2|0.8316294440981213|0.4259043885110652|2.3843729934648543|-0.0519513308748842|1|0|False|1|1
31673|(5-hydroxy-4,4-diphenylheptan-2-yl)-dimethylazanium;chloride|CCC(O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|23|312.47700000000003|2.6667000000000005|24.67|1|2|0.4285714285714285|7|2|2|23|4|0.8070867022031216|0.3537316090013732|3.835602856431828|0.1815432681365913|1|0|False|1|1
31677|N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide|CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC|21|311.85300000000007|4.157400000000004|29.54|2|0|0.5882352941176471|9|1|1|21|0|0.3892280924601541|0.2241735335514999|2.5298608618114784|-0.6579300465051999|1|0|False|1|1
31680|2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]-2-phenylacetic acid|CCN(C(C)=O)c1c(I)cc(I)c(OC(C(=O)O)c2ccccc2)c1I|26|691.0410000000002|5.077900000000003|66.84|3|1|0.2222222222222222|6|2|2|26|2|0.4301375821951027|0.6273352899712621|3.306255857086315|-0.6213532311846076|0|0|False|1|1
31681|2-(3-acetamido-2,4,6-triiodophenoxy)-2-phenylacetic acid|CC(=O)Nc1c(I)cc(I)c(OC(C(=O)O)c2ccccc2)c1I|24|662.9870000000001|4.663500000000002|75.63|3|2|0.125|5|2|2|24|2|0.4572084955992562|0.6576464043851361|3.119068892660856|-0.4281417715573249|0|0|False|1|1
31682|2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]-2-phenylacetic acid|CC(=O)N(C)c1c(I)cc(I)c(OC(C(=O)O)c2ccccc2)c1I|25|677.0140000000001|4.687800000000002|66.84|3|1|0.1764705882352941|5|2|2|25|2|0.4674687849806891|0.6331221337228212|3.308364410425508|-0.4748056116937518|0|0|False|1|1
31683|2-phenyl-2-[2,4,6-triiodo-3-[methyl(propanoyl)amino]phenoxy]acetic acid|CCC(=O)N(C)c1c(I)cc(I)c(OC(C(=O)O)c2ccccc2)c1I|26|691.0410000000002|5.077900000000003|66.84|3|1|0.2222222222222222|6|2|2|26|2|0.4301375821951027|0.6273352899712621|3.3176314614819207|-0.5536447136304923|0|0|False|1|1
31684|2-phenyl-2-[2,4,6-triiodo-3-(propanoylamino)phenoxy]acetic acid|CCC(=O)Nc1c(I)cc(I)c(OC(C(=O)O)c2ccccc2)c1I|25|677.0140000000001|5.053600000000002|75.63|3|2|0.1764705882352941|6|2|2|25|2|0.4203683749870754|0.6518689790742129|3.115023537865232|-0.5636657044833119|0|0|False|1|1
31685|2-[3-[ethyl(propanoyl)amino]-2,4,6-triiodophenoxy]-2-phenylacetic acid|CCC(=O)N(CC)c1c(I)cc(I)c(OC(C(=O)O)c2ccccc2)c1I|27|705.0680000000001|5.468000000000004|66.84|3|1|0.2631578947368421|7|2|2|27|2|0.3889497391224086|0.6147278037079352|3.3085708662663373|-0.7077011106696592|0|0|False|1|1
31686|2-(3-acetamido-2,4,6-triiodophenoxy)-2-(4-iodophenyl)acetic acid|CC(=O)Nc1c(I)cc(I)c(OC(C(=O)O)c2ccc(I)cc2)c1I|25|788.883|5.268100000000001|75.63|3|2|0.125|5|2|2|25|2|0.4058378019042697|0.5665438183950577|3.3407788765563904|-0.6350173455651923|0|0|False|1|1
31687|2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]-2-(4-iodophenyl)acetic acid|CC(=O)N(C)c1c(I)cc(I)c(OC(C(=O)O)c2ccc(I)cc2)c1I|26|802.9100000000001|5.292400000000002|66.84|3|1|0.1764705882352941|5|2|2|26|2|0.4180908838138992|0.5475817876776901|3.520145938309441|-0.6719296697729923|0|0|False|1|1
31688|2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]-2-(4-methylphenyl)acetic acid|CCN(C(C)=O)c1c(I)cc(I)c(OC(C(=O)O)c2ccc(C)cc2)c1I|27|705.0680000000001|5.386320000000003|66.84|3|1|0.2631578947368421|6|2|2|27|2|0.4103980116716978|0.6161170671129375|3.34373480198815|-0.6903969481971036|0|0|False|1|1
31689|2-(3-acetamido-2,4,6-triiodophenoxy)-2-(4-methylphenyl)acetic acid|CC(=O)Nc1c(I)cc(I)c(OC(C(=O)O)c2ccc(C)cc2)c1I|25|677.0140000000001|4.971920000000002|75.63|3|2|0.1764705882352941|5|2|2|25|2|0.4390939280558738|0.64644227513556|3.1603841578422696|-0.510437444315912|0|0|False|1|1
31690|2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]-2-(4-methylphenyl)acetic acid|CC(=O)N(C)c1c(I)cc(I)c(OC(C(=O)O)c2ccc(C)cc2)c1I|26|691.0410000000002|4.996220000000003|66.84|3|1|0.2222222222222222|5|2|2|26|2|0.4493657832258306|0.6221167952117238|3.344980052021816|-0.552141303187146|0|0|False|1|1
31691|2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]-2-(3-methylphenyl)acetic acid|CCN(C(C)=O)c1c(I)cc(I)c(OC(C(=O)O)c2cccc(C)c2)c1I|27|705.0680000000001|5.386320000000003|66.84|3|1|0.2631578947368421|6|2|2|27|2|0.4103980116716978|0.6161170671129375|3.413773263526611|-0.6915873857006593|0|0|False|1|1
31692|2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]-2-(3-methylphenyl)acetic acid|CC(=O)N(C)c1c(I)cc(I)c(OC(C(=O)O)c2cccc(C)c2)c1I|26|691.041|4.996220000000003|66.84|3|1|0.2222222222222222|5|2|2|26|2|0.4493657832258306|0.6221167952117238|3.418063664061949|-0.5533775267485306|0|0|False|1|1
31693|1,2,4-trimethylphenanthrene|Cc1cc(C)c2c(ccc3ccccc32)c1C|17|220.315|4.918260000000004|0.0|0|0|0.1764705882352941|0|3|3|17|0|0.471699273640577|0.2555996806659703|1.8771435049174805|-0.0675649240101882|1|0|False|1|1
31694|5-ethyl-5-phenyl-1,3-bis(piperidin-1-ylmethyl)-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)N(CN2CCCCC2)C(=O)N(CN2CCCCC2)C1=O|31|426.56100000000026|3.0120000000000013|64.17000000000002|5|0|0.625|6|4|1|31|0|0.6545735369621025|0.5070535607229998|2.7037856396438844|-0.5341691071568644|1|0|False|1|1
31695|tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylic acid|O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O|22|294.30600000000004|2.6790000000000003|74.6|2|2|0.2222222222222222|2|5|2|22|4|0.8926725128147815|0.4493813207797487|3.58037492071464|0.0860678073083181|1|0|False|1|1
31696|2-(3-acetamido-2,4,6-triiodophenoxy)-2-(3-methylphenyl)acetic acid|CC(=O)Nc1c(I)cc(I)c(OC(C(=O)O)c2cccc(C)c2)c1I|25|677.0140000000001|4.971920000000002|75.63|3|2|0.1764705882352941|5|2|2|25|2|0.4390939280558738|0.64644227513556|3.235649370241811|-0.511723116819752|0|0|False|1|1
31697|2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]-2-(2-methylphenyl)acetic acid|CC(=O)N(C)c1c(I)cc(I)c(OC(C(=O)O)c2ccccc2C)c1I|26|691.041|4.996220000000003|66.84|3|1|0.2222222222222222|5|2|2|26|2|0.4493657832258306|0.6221167952117238|3.4337780453328524|-0.5066892145125848|0|0|False|1|1
31698|2-(3-acetamido-2,4,6-triiodophenoxy)-2-(2-methylphenyl)acetic acid|CC(=O)Nc1c(I)cc(I)c(OC(C(=O)O)c2ccccc2C)c1I|25|677.014|4.971920000000002|75.63|3|2|0.1764705882352941|5|2|2|25|2|0.4390939280558738|0.64644227513556|3.2518328375208|-0.463167272094368|0|0|False|1|1
31699|2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]-2-(2-methylphenyl)acetic acid|CCN(C(C)=O)c1c(I)cc(I)c(OC(C(=O)O)c2ccccc2C)c1I|27|705.0680000000001|5.386320000000003|66.84|3|1|0.2631578947368421|6|2|2|27|2|0.4103980116716978|0.6161170671129375|3.4288328789112263|-0.6466282702141929|0|0|False|1|1
31705|2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenyl]butanoic acid|CCC(C(=O)O)c1c(I)cc(I)c(N(C)C(C)=O)c1I|20|612.9710000000001|4.061300000000003|57.61|2|1|0.3846153846153846|4|1|1|20|2|0.5222762587010154|0.3743769917454989|3.7126758798854578|-0.42625952432422|0|0|False|1|1
31707|N-methyl-3-(3-methyl-1-phenyl-2H-indol-3-yl)propan-1-amine|CNCCCC1(C)CN(c2ccccc2)c2ccccc21|21|280.4150000000001|4.095600000000004|15.27|2|1|0.3684210526315789|5|3|2|21|2|0.8296796744689916|0.3653620492489413|2.8588445475936464|0.0228014859431476|1|0|False|1|1
31709|2-(3-nitrophenyl)-1,3-dithiolane|O=[N+]([O-])c1cccc(C2SCCS2)c1|14|227.31|3.073400000000001|43.14|4|0|0.3333333333333333|2|2|1|14|0|0.5749665439982994|0.3162317601471742|2.4875725087690608|-1.6729991887553577|1|0|False|1|1
31710|2-(4-chlorophenyl)-1,3-dithiolane|Clc1ccc(C2SCCS2)cc1|12|216.758|3.8186000000000018|0.0|2|0|0.3333333333333333|1|2|1|12|0|0.7002826843840942|0.2273019501812662|2.29822068228696|-1.313196811286508|1|0|False|1|1
31713|2-(4-methoxyphenyl)-1,3-dimethylimidazolidine|COc1ccc(C2N(C)CCN2C)cc1|15|206.289|1.5710000000000002|15.71|3|0|0.5|2|2|1|15|0|0.7302486964175151|0.2069452957452936|2.1805232286940264|-0.2794999823897266|1|0|False|1|1
31714|aluminum;(2R,5S,6S)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate|Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-]|30|469.3260000000002|1.86742|115.57|7|1|0.3684210526315789|4|4|2|30|6|0.6801189085942149|0.6559940687584498|3.968275046371781|-0.5173591053095898|1|0|False|1|1
31715|(2R,5S,6S)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|30|470.3340000000002|3.2021200000000007|112.74|6|2|0.3684210526315789|4|4|2|30|6|0.660289548252613|0.7642490951843737|3.6656237643204976|-0.3124874770479234|1|0|False|1|1
31718|1,2-diphenyl-2-piperazin-1-ylethanone|O=C(c1ccccc1)C(c1ccccc1)N1CCNCC1|21|280.37100000000004|2.5158000000000005|32.34|3|1|0.2777777777777778|4|3|2|21|2|0.8734882453501|0.5111932279088476|2.385330066041353|-0.6762931366570475|1|0|False|1|1
31727|1-[2-[methoxy-(4-methoxyphenyl)methyl]cyclohexyl]piperidine|COc1ccc(C(OC)C2CCCCC2N2CCCCC2)cc1|23|317.47300000000007|4.427400000000004|21.700000000000003|3|0|0.7|5|3|1|23|6|0.8018024817015837|0.2982531011815335|3.216663021586374|0.1876239953396348|1|0|False|1|1
31728|4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol;hydrochloride|CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1|21|287.35900000000004|2.3520000000000003|72.72|4|4|0.2941176470588235|6|2|2|21|4|0.6579030127323875|0.5234819646159712|2.746682176510763|0.2260190228520381|1|0|False|1|1
31729|4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol|CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1|21|287.35900000000004|2.3520000000000003|72.72|4|4|0.2941176470588235|6|2|2|21|4|0.6579030127323875|0.5234819646159712|2.746682176510763|0.2260190228520381|1|0|False|1|1
31730|1-(4-chlorophenyl)-N-(cyclopropylmethyl)propan-2-amine|CC(Cc1ccc(Cl)cc1)NCC1CC1|15|223.747|3.2706000000000017|12.03|1|1|0.5384615384615384|5|2|1|15|2|0.8081753627190976|0.1919277578386586|2.2409867391738256|-0.6897107641157867|1|0|False|1|1
31731|4-pyridin-3-ylbicyclo[2.2.2]octan-1-amine|NC12CCC(c3cccnc3)(CC1)CC2|15|202.301|2.3847000000000005|38.91|2|1|0.6153846153846154|1|4|1|15|0|0.7590639099582713|0.2326886444023833|3.678801359604568|0.0214696274272599|1|0|False|1|1
31732|2-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-N,N-dimethylethanamine|CN(C)CCC1c2ccccc2CCc2cccnc21|20|266.388|3.2638000000000025|16.130000000000003|2|0|0.3888888888888889|3|3|2|20|2|0.8474092275647946|0.2816831508637509|2.788611704507084|-0.488646488368145|1|0|False|1|1
31734|5-benzyl-11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzazepine|CN1CCC(=C2c3ccccc3CN(Cc3ccccc3)c3ccccc32)CC1|29|380.53500000000014|5.734300000000006|6.48|2|0|0.2592592592592592|2|5|3|29|0|0.5597230909220354|0.2273644611644761|2.2899747605194367|-0.3171374791139965|0|0|False|1|1
31735|calcium;2-phenylmethoxycarbonylbenzoate|O=C([O-])c1ccccc1C(=O)OCc1ccccc1|19|255.249|1.4071|66.42999999999999|4|0|0.0666666666666666|4|2|2|19|0|0.7745463123717835|0.5621781766897417|1.9854207383963107|-0.3977723934808052|1|0|False|1|1
31736|2-phenylmethoxycarbonylbenzoic acid|O=C(O)c1ccccc1C(=O)OCc1ccccc1|19|256.25699999999995|2.7418000000000013|63.6|3|1|0.0666666666666666|4|2|2|19|0|0.8541582872901466|0.5860814003149278|1.4706489435245178|-0.2449906084911104|1|0|False|1|1
31739|3-benzhydrylidene-1-ethylpyrrolidine;hydrochloride|CCN1CCC(=C(c2ccccc2)c2ccccc2)C1|20|263.38400000000007|4.214100000000004|3.24|1|0|0.2631578947368421|3|3|2|20|0|0.8013516151077017|0.3268748937768612|2.0479981943484127|-0.41012319969175|1|0|False|1|1
31740|3-benzhydrylidene-1-ethylpyrrolidine|CCN1CCC(=C(c2ccccc2)c2ccccc2)C1|20|263.38400000000007|4.214100000000004|3.24|1|0|0.2631578947368421|3|3|2|20|0|0.8013516151077017|0.3268748937768612|2.0479981943484127|-0.41012319969175|1|0|False|1|1
31742|1-[2-[4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]pyrrolidine|FC(F)(F)c1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1|24|335.369|4.847000000000004|12.47|2|0|0.3684210526315789|5|3|2|24|0|0.7745759340238989|0.3105658569944352|1.7991739411137644|-1.201309050177925|1|0|False|1|1
31743|5-oxo-N-[(1S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide|O=C1CCC(C(=O)NC2CC2c2ccccc2)N1|18|244.294|0.9372999999999998|58.2|2|2|0.4285714285714285|3|3|1|18|6|0.830952247715644|0.3070145395208946|3.121793461321756|-0.4825881027632722|1|0|False|1|1
31746|2-hydroxy-2-oxoacetate;4-[1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]-1,4-benzoxazin-3-one|O=C1COc2ccccc2N1C1CC[NH+](CCc2ccccc2)C1|24|323.416|1.3118999999999996|33.98|2|1|0.35|4|4|2|24|4|0.92053272208843|0.4333867741174692|3.940435148011392|-0.2473558384264749|1|0|False|1|1
31747|4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-benzoxazin-3-one|O=C1COc2ccccc2N1C1CCN(CCc2ccccc2)C1|24|322.408|2.729000000000001|32.78|3|0|0.35|4|4|2|24|2|0.867577707245723|0.4506796003651386|2.5750721696006025|-0.783878111796558|1|0|False|1|1
31750|1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylmethanamine;hydrochloride|CN(C)CC1Cc2ccccc2Sc2ccccc21|19|269.413|4.039100000000003|3.24|2|0|0.2941176470588235|2|3|2|19|2|0.8092425210309397|0.3649711968074366|2.735327678779541|-0.379111889155679|1|0|False|1|1
31751|1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylmethanamine|CN(C)CC1Cc2ccccc2Sc2ccccc21|19|269.413|4.039100000000003|3.24|2|0|0.2941176470588235|2|3|2|19|2|0.8092425210309397|0.3649711968074366|2.735327678779541|-0.379111889155679|1|0|False|1|1
31752|2-(2,6-diphenyl-4-pyrrolidin-1-ylcyclohexyl)pyridine|c1ccc(C2CC(N3CCCC3)CC(c3ccccc3)C2c2ccccn2)cc1|29|382.551|5.991000000000006|16.130000000000003|2|0|0.3703703703703703|4|5|3|29|4|0.5507509656475681|0.366568335383054|3.068208409488504|-0.3406058004526621|0|0|False|1|1
31753|2-methylsulfinyl-10-(2-piperidin-2-ylethyl)phenothiazine|CS(=O)c1ccc2c(c1)N(CCC1CCCCN1)c1ccccc1S2|25|372.559|4.558900000000004|32.34|4|1|0.4|4|4|2|25|4|0.8527156156353856|0.6571192844472659|3.46217718844391|-0.4790534391998|1|0|False|1|1
31755|2-(dibutylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol|CCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c(Cl)cc(Cl)cc12|32|514.3240000000002|8.451000000000004|36.36|3|1|0.4|10|3|3|32|2|0.2950328511016565|0.512008516745206|3.040366282632496|-1.146841948439597|0|0|False|1|1
31756|2-chloroacridin-9-amine|Nc1c2ccccc2nc2ccc(Cl)cc12|16|228.682|3.6236000000000015|38.91|2|1|0.0|0|3|3|16|0|0.597118193447206|0.3590389347891394|1.80229128471288|-0.941796713997225|1|0|True|1|1
31757|4-chloroacridin-9-amine|Nc1c2ccccc2nc2c(Cl)cccc12|16|228.682|3.6236000000000015|38.91|2|1|0.0|0|3|3|16|0|0.597118193447206|0.3590389347891394|1.8689906158165588|-1.02675537543215|1|0|True|1|1
31758|disodium;N'-(2-bromo-4,5-dimethoxyphenyl)-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine;naphthalene-1,5-disulfonate|CCN(CC)CCN(CCN(CC)CC)c1cc(OC)c(OC)cc1Br|26|430.4310000000001|3.9563000000000015|28.180000000000003|5|0|0.7|13|1|1|26|0|0.4726078198917143|0.3101024642985728|2.5213001286835954|-0.5739680564294076|1|0|True|1|1
31760|3,3-dimethyl-6-[(5-methyl-3-thiophen-2-yl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2cccs2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|27|407.4730000000001|1.95682|112.74|7|2|0.4117647058823529|4|4|2|27|6|0.745046659715952|0.6527148533535579|3.7020691099137446|-0.4727383263459518|1|0|False|1|1
31764|diethyl-[2-[[4-(hydroxymethyl)-9-oxothioxanthen-1-yl]amino]ethyl]azanium;methanesulfonate|CC[NH+](CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12|25|357.4990000000001|2.2436000000000007|53.77|4|3|0.35|7|3|3|25|0|0.5686317891825762|0.7566078422087333|3.437660770304486|-0.5270082843786039|1|0|False|1|1
31765|10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfonylphenothiazine|CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21|27|402.58500000000015|4.567200000000004|40.620000000000005|5|0|0.4285714285714285|4|4|2|27|2|0.749346893036963|0.6189399980481586|2.897642219570568|-1.1860886247287927|1|1|False|1|1
31766|5-(3,4-dichlorophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccc(Cl)c(Cl)c2)C(=O)NC(=O)NC1=O|19|301.129|2.0072|75.27000000000001|3|2|0.25|2|2|1|19|0|0.820468867886718|0.3892055108738861|2.594666138094654|-0.2759722117841737|1|0|False|1|1
31768|10-(1-methylpiperidin-4-ylidene)thiochromeno[3,2-b]pyridine|CN1CCC(=C2c3ccccc3Sc3cccnc32)CC1|21|294.4230000000001|4.073700000000003|16.130000000000003|3|0|0.2777777777777778|0|4|2|21|0|0.6214694270564987|0.2951034916188344|2.620429724650532|-0.5881272098358047|1|0|False|1|1
31769|1-[2-(6-methylpyridin-2-yl)ethyl]-4-phenylpiperazine|Cc1cccc(CCN2CCN(c3ccccc3)CC2)n1|21|281.403|2.7547200000000007|19.37|3|0|0.3888888888888889|4|3|2|21|0|0.858820380823797|0.3831009886991766|1.8251446129880016|-1.7466931560996146|1|0|False|1|1
31771|4-amino-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide|Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1C|18|267.31|1.67444|98.22|5|2|0.1818181818181818|3|2|2|18|0|0.8241959038664723|0.6703114630682293|2.237625159115934|-1.48261696834075|1|0|False|1|1
31772|N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitrofuran-2-yl)methanimine|CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1|19|287.297|0.6406000000000001|106.02|7|0|0.5|3|2|1|19|2|0.4585682353293903|0.3214228205568914|3.611393730420207|-1.2751830215780422|1|0|False|1|1
31774|2-methyl-4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]butan-2-ol|Cn1c2ccccc2c2nnc(NCCC(C)(C)O)nc21|21|285.35099999999994|2.0894|75.86|6|2|0.4|4|3|3|21|0|0.767370846591134|0.7632597334983057|2.555270739076237|-0.8560709907063142|1|0|False|1|1
31775|2,3,11,12-tetrazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9(13),10-hexaen-4-ylhydrazine|NNc1nnc2c3c(cccc13)C=NN2|15|200.205|0.6748|88.22|6|3|0.0|1|3|2|15|0|0.4649291995694493|0.453696748776645|3.426306195726994|-0.7696274154685067|1|0|False|1|1
31776|7-chloro-N-[1-[4-[2-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propan-2-yl]quinolin-4-amine|CC(CN1CCN(CC(C)Nc2ccnc3cc(Cl)ccc23)CC1)Nc1ccnc2cc(Cl)ccc12|36|523.5120000000002|6.008400000000005|56.32|6|2|0.3571428571428571|8|5|4|36|4|0.2952243118457199|0.7553173614705144|3.323653402980467|-0.8058094238953944|0|1|False|1|1
31783|1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethanol|CCCCCCCN(CCCCCCC)CC(O)c1cc2ccccc2c2cc(Br)ccc12|33|512.5760000000001|9.0317|23.47|2|1|0.5333333333333333|15|3|3|33|2|0.1622024045583138|0.3576735776293012|2.875436909839745|-0.2949389919286545|0|0|False|1|1
31785|(2R)-2-methyl-2-[(4R)-4-methyl-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine;hydrochloride|CC1(C2(C)COC(c3ccccc3)(c3ccccc3)O2)CCCCN1|25|337.4630000000002|4.225400000000003|30.49|3|1|0.4545454545454545|3|4|2|25|4|0.90924776782029|0.5123762458638265|3.686985618370148|0.6007626152868599|1|0|False|1|1
31786|(2R)-2-methyl-2-[(4R)-4-methyl-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine|CC1(C2(C)COC(c3ccccc3)(c3ccccc3)O2)CCCCN1|25|337.4630000000002|4.225400000000003|30.49|3|1|0.4545454545454545|3|4|2|25|4|0.90924776782029|0.5123762458638265|3.686985618370148|0.6007626152868599|1|0|False|1|1
31788|N-(1-methylpyrrolidin-3-yl)-N-phenylacetamide|CC(=O)N(c1ccccc1)C1CCN(C)C1|16|218.29999999999995|1.7436|23.550000000000004|2|0|0.4615384615384615|2|2|1|16|2|0.7546481466822635|0.1869816126446567|2.555183853959999|-1.1692985188368004|1|0|False|1|1
31797|5-(2-oxo-1,3-benzodioxol-5-yl)-3-propan-2-yl-1,3-oxazolidin-2-one|CC(C)N1CC(c2ccc3oc(=O)oc3c2)OC1=O|19|263.249|2.2877|72.89000000000001|5|0|0.3846153846153846|2|3|2|19|2|0.8306695144427936|0.5279006493531351|3.507425744487417|-0.0382220828564894|1|0|False|1|1
31809|2-acetamido-3-(4-hydroxy-3-iodophenyl)propanoic acid|CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O|17|349.124|1.1285999999999998|86.63000000000001|3|3|0.2727272727272727|4|1|1|17|2|0.7116199586265776|0.4124308561106297|2.571175806606071|0.2603251123554059|1|0|False|1|1
31811|2-amino-3-(3,5-dihydroxy-4-methoxyphenyl)propanoic acid|COc1c(O)cc(CC(N)C(=O)O)cc1O|16|227.21599999999995|0.0607999999999998|113.01000000000002|5|4|0.3|4|1|1|16|2|0.5781748235510634|0.3157463334913079|2.728490007806153|1.3042710074715438|1|0|False|1|1
31813|10-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-dione|CN(C)CCCNC1C(=O)c2ccccc2C(=O)c2ccccc21|24|322.4080000000001|2.696300000000001|49.41|4|1|0.3|5|3|2|24|2|0.8600548832582068|0.7100238140055208|2.735821169027025|-0.1480039947330749|1|0|False|1|1
31814|1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;6-(methylamino)hexane-1,2,3,4,5-pentol|CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21|17|232.239|1.4230200000000002|72.19|4|1|0.25|2|2|2|17|0|0.849523695002097|0.5787590467561086|2.150688320970991|-0.9779814082245528|1|0|False|1|1
31818|3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;1-N,4-N-dimethylcyclohexane-1,4-diamine|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1|26|396.4460000000001|0.5923000000000007|113.01|7|2|0.375|6|3|1|26|4|0.5344806106940523|0.4608670429428406|3.349922380613963|-0.3655310947248998|1|0|False|1|1
31821|2-(3-acetamido-2,4,6-triiodophenyl)butanoic acid|CCC(C(=O)O)c1c(I)cc(I)c(NC(C)=O)c1I|19|598.9440000000001|4.037000000000002|66.4|2|2|0.3333333333333333|4|1|1|19|2|0.5146568859122085|0.3932228099785173|3.470453741288459|-0.3647606690271788|0|0|False|1|1
31822|2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid|CCC(C(=O)O)c1c(I)cc(I)c(N(CC)C(C)=O)c1I|21|626.9980000000002|4.451400000000003|57.61|2|1|0.4285714285714285|5|1|1|21|2|0.4918410309032814|0.3784634459606976|3.669172332377168|-0.5956775393639235|0|0|False|1|1
31823|2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]-2-(4-iodophenyl)acetic acid|CCN(C(C)=O)c1c(I)cc(I)c(OC(C(=O)O)c2ccc(I)cc2)c1I|27|816.9370000000001|5.682500000000003|66.84|3|1|0.2222222222222222|6|2|2|27|2|0.3817517769218124|0.5451020144714829|3.5116021096804566|-0.8057487086131038|0|0|False|1|1
31824|2,2,2-trichloro-N-[4-(dimethylsulfamoyl)phenyl]acetamide|CN(C)S(=O)(=O)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1|19|345.635|2.2456000000000005|66.48|3|1|0.3|3|1|1|19|0|0.8544662325100584|0.4317756294860815|2.120183323430325|-1.9537893749119888|1|0|False|1|1
31825|2,2-dichloro-N-[4-(dimethylsulfamoyl)phenyl]acetamide|CN(C)S(=O)(=O)c1ccc(NC(=O)C(Cl)Cl)cc1|18|311.19000000000005|1.6791|66.48|3|1|0.3|4|1|1|18|0|0.8604209001594372|0.4359540508428442|1.9787283556154824|-1.7637904081301556|1|0|False|1|1
31826|2-chloro-N-[4-(dimethylsulfamoyl)phenyl]acetamide|CN(C)S(=O)(=O)c1ccc(NC(=O)CCl)cc1|17|276.745|1.1142|66.48|3|1|0.3|4|1|1|17|0|0.8381178295354413|0.4156499094183573|1.8066050433790188|-2.2516056799889883|1|0|False|1|1
31827|2-(4-chlorophenyl)-1,3-dimethylimidazolidine|CN1CCN(C)C1c1ccc(Cl)cc1|14|210.708|2.2158|6.48|2|0|0.4545454545454545|1|2|1|14|0|0.7015861523699024|0.1133640351326145|2.259546857881487|-0.6749056322437073|1|0|False|1|1
31830|1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one;sulfamic acid|CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12|25|356.4910000000001|3.660700000000002|52.57|5|2|0.35|7|3|3|25|0|0.634506807646777|0.8708800344578835|2.508408332601345|-1.008030693837804|1|0|False|1|1
31834|8-chloro-1,3-dimethyl-7H-purine-2,6-dione;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine|CN(C)CCOC(C)(c1ccccc1)c1ccccn1|20|270.37600000000003|2.923300000000001|25.36|3|0|0.3529411764705882|6|2|2|20|2|0.8067475103694609|0.4155370785515199|2.7524148177278|-0.731707667770245|1|0|False|1|1
31836|2,3-diethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol|CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1(O)CC|23|319.4450000000001|3.174000000000002|41.93000000000001|4|1|0.6842105263157895|4|3|1|23|6|0.9254030038707326|0.47075763044686|3.669061299427936|1.0629391514354949|1|0|False|1|1
31837|N,N'-dibenzylethane-1,2-diamine;6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|29|414.4830000000001|2.4838|95.94|5|2|0.3809523809523809|5|4|2|29|6|0.7301048006129894|0.8429004520867989|3.400715101821481|0.1042188328261138|1|0|False|1|1
31838|5-[3-(methylamino)propyl]-7H-benzo[d][1,3]benzodiazepin-6-one|CNCCCN1C(=O)Nc2ccccc2-c2ccccc21|21|281.35900000000004|3.3150000000000013|44.370000000000005|2|2|0.2352941176470588|4|3|2|21|0|0.8444181116811424|0.4615213565696349|2.16335837453053|-0.4369582035326715|1|0|False|1|1
31840|2,5-bis(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole|COc1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc(OC)c1OC|29|402.4030000000002|3.4552000000000023|94.30000000000004|9|0|0.3|8|3|3|29|0|0.5612491607101076|0.4797039470007242|2.079281998694551|-0.2294083814266069|1|0|False|1|1
31843|13-chloro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene|CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1|23|324.8550000000001|4.361100000000004|16.130000000000003|2|0|0.35|0|4|2|23|0|0.7154367073347679|0.248595586402186|2.4910848935249224|-0.4056186255436043|1|0|False|1|1
31846|7-chloro-2-(1-hydroxyethyl)-3-methyl-4-oxoquinazoline-6-sulfonamide|CC(O)c1nc2cc(Cl)c(S(N)(=O)=O)cc2c(=O)n1C|20|317.7540000000001|0.2876000000000004|115.28|6|2|0.2727272727272727|2|2|2|20|2|0.8255154258798896|0.5728410367902852|2.962563836724996|-1.3492952686547803|1|0|False|1|1
31848|3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccnc3)C2SC1|27|391.4050000000001|-0.0741999999999984|125.9|7|2|0.3529411764705882|6|3|1|27|4|0.5096591130115462|0.438122207917804|3.2882243145267847|-0.0836762775521629|1|0|False|1|1
31854|1,3,5-triazine-2,4,6-tricarboxamide|NC(=O)c1nc(C(N)=O)nc(C(N)=O)n1|15|210.153|-2.8317000000000005|167.94|6|3|0.0|3|1|1|15|0|0.4851293063849178|0.2911985840025441|2.9155449607804904|-0.2746484944723533|0|0|False|1|1
31855|2-[1-(4-chlorobenzoyl)-5-(dimethylamino)-2-methylindol-3-yl]acetic acid|Cc1c(CC(=O)O)c2cc(N(C)C)ccc2n1C(=O)c1ccc(Cl)cc1|26|370.836|3.984720000000003|62.54|4|1|0.2|4|3|3|26|0|0.7539927757833861|0.8438412765128581|2.242376185021623|-0.9895841536831924|1|0|False|1|1
31861|1-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid|CCC(C(=O)O)c1ccc(-c2ccccc2)cc1|18|240.302|3.931800000000002|37.3|1|1|0.1875|4|2|2|18|2|0.8786652552116517|0.3485013023729537|2.034473248042495|-0.2606238968247999|1|0|False|1|1
31866|6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-thiazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1snc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|30|469.9470000000002|3.156320000000001|99.6|6|2|0.3684210526315789|4|4|2|30|6|0.667141987892233|0.7856276870718816|3.90907333697007|-0.4883269488543232|1|0|False|1|1
31872|5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-5-ium;chloride|C[NH+]1CCOC(c2ccccc2)c2ccccc2C1|19|254.353|1.8209|13.670000000000002|1|1|0.2941176470588235|1|3|2|19|4|0.8193648337716307|0.2264717770367133|3.9173605159935|0.0886037254582157|1|0|False|1|1
31875|2,3-dimethylfluoranthene|Cc1cc2c3c(cccc3c1C)-c1ccccc1-2|18|230.31|5.104040000000003|0.0|0|0|0.1111111111111111|0|4|3|18|0|0.3938151155817475|0.258235039344906|1.9203808106072984|-0.0455399108307611|0|0|False|1|1
31878|2-[3-chloro-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]ethanol|O=[N+]([O-])c1cc(Cl)c(N=Nc2ccc(N(CCO)CCO)cc2Cl)c(Cl)c1|27|433.6790000000002|4.761400000000004|111.56|7|2|0.25|8|2|2|27|0|0.3539401635817866|0.6736431281670444|2.9012049639170243|-1.2104958147612446|1|0|True|1|1
31879|N-(2-chloro-6-methylphenyl)-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide|Cc1cccc(Cl)c1NC(=O)C1=CCCN(C)C1|18|264.75600000000003|2.848820000000001|32.34|2|1|0.3571428571428571|2|2|1|18|0|0.8909133823747497|0.2557347334970342|2.369421272145761|-0.975203493003155|1|0|False|1|1
31882|2-[(3-butoxyphenyl)-phenylcarbamoyl]oxyethyl-diethylazanium;chloride|CCCCOc1cccc(N(C(=O)OCC[NH+](CC)CC)c2ccccc2)c1|28|385.5280000000001|4.064900000000003|43.21|3|1|0.4347826086956521|11|2|2|28|0|0.5932504659859917|0.4718771445024085|3.0752598523549706|-0.7521943585031642|1|0|False|1|1
31884|diethyl-[2-(naphthalen-1-ylcarbamoyloxy)ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)Nc1cccc2ccccc12|21|287.38300000000004|2.313|42.77|2|2|0.3529411764705882|6|2|2|21|0|0.855983189516425|0.4712526101489264|2.990619005047554|-0.7908083944288998|1|0|False|1|1
31886|diethyl-[2-(naphthalen-2-ylcarbamoyloxy)ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)Nc1ccc2ccccc2c1|21|287.38300000000004|2.313|42.77|2|2|0.3529411764705882|6|2|2|21|0|0.855983189516425|0.4712526101489264|2.984556697355247|-0.7538845117010524|1|0|False|1|1
31898|1-(dimethylsulfamoylamino)-4-phenoxybenzene|CN(C)S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1|20|292.36|2.6972000000000014|58.64|3|1|0.1428571428571428|5|2|2|20|0|0.921451176645821|0.6156552909568047|1.7835863997870405|-1.2263173727475902|1|0|False|1|1
31901|bis(2-chloroethyl)-[(3-chloro-4-methoxyphenyl)methyl]azanium;chloride|COc1ccc(C[NH+](CCCl)CCCl)cc1Cl|17|297.63300000000004|2.2111|13.670000000000002|1|1|0.5|7|1|1|17|0|0.761996316231186|0.2128567673984592|3.7369215736572494|-0.4012985365786765|1|0|False|1|1
31902|2-chloro-N-(2-chloroethyl)-N-[(3-chloro-4-methoxyphenyl)methyl]ethanamine|COc1ccc(CN(CCCl)CCCl)cc1Cl|17|296.625|3.628200000000003|12.47|2|0|0.5|7|1|1|17|0|0.7125287773633053|0.2118570996306961|2.215432539287365|-1.1808498194439114|1|0|False|1|1
31903|2-(tert-butylamino)naphthalene-1,4-dione|CC(C)(C)NC1=CC(=O)c2ccccc2C1=O|17|229.279|2.3376|46.17|3|1|0.2857142857142857|1|2|1|17|0|0.8035745571146785|0.3062160712307166|2.38174450826196|0.2960385291854824|1|0|True|1|1
31907|5-cinnamylidene-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(=CC=Cc2ccccc2)C(=O)N1|18|242.234|0.9922|75.27|3|2|0.0|2|2|1|18|0|0.5995660926100541|0.3585334482458376|2.3472706296118258|-0.1690616938446333|1|0|True|1|1
31911|2-chloro-N-(1-phenylpropyl)acetamide|CCC(NC(=O)CCl)c1ccccc1|14|211.69200000000004|2.4927|29.1|1|1|0.3636363636363636|4|1|1|14|2|0.762273918766812|0.2231261799473887|2.221685431759425|-1.1505476764892|1|0|False|1|1
31913|2-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-N,N-dimethylethanamine|CN(C)CCN1C2CCCC1CN(Cc1ccccc1)C2|21|287.451|2.2869|9.72|3|0|0.6666666666666666|5|3|1|21|4|0.8225242006550473|0.237644053532571|3.530100714208184|-1.087510578609333|1|0|False|1|1
31915|3-benzyl-9-(2-piperidin-1-ylethyl)-3,9-diazabicyclo[3.3.1]nonane|c1ccc(CN2CC3CCCC(C2)N3CCN2CCCCC2)cc1|24|327.51600000000013|3.2112000000000016|9.72|3|0|0.7142857142857143|5|4|1|24|4|0.8220929254944533|0.2500401580405805|3.5229128170598534|-0.9814453206089668|1|0|False|1|1
31916|4-[2-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl]morpholine;trihydrate;trihydrochloride|c1ccc(CN2CC3CCCC(C2)N3CCN2CCOCC2)cc1|24|329.4880000000001|2.0575|18.950000000000003|4|0|0.7|5|4|1|24|4|0.8229167958402027|0.3351726713736268|3.5858878170598523|-1.17901550404455|1|0|False|1|1
31917|4-[2-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl]morpholine|c1ccc(CN2CC3CCCC(C2)N3CCN2CCOCC2)cc1|24|329.4880000000001|2.0575|18.950000000000003|4|0|0.7|5|4|1|24|4|0.8229167958402027|0.3351726713736268|3.5858878170598523|-1.17901550404455|1|0|False|1|1
31918|3-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-N,N-dimethylpropan-1-amine;trihydrate;trihydrochloride|CN(C)CCCN1C2CCCC1CN(Cc1ccccc1)C2|22|301.478|2.6770000000000005|9.72|3|0|0.6842105263157895|6|3|1|22|4|0.799692687555083|0.244383433198236|3.535161783718131|-1.0721594468367277|1|0|False|1|1
31919|3-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1C2CCCC1CN(Cc1ccccc1)C2|22|301.478|2.6770000000000005|9.72|3|0|0.6842105263157895|6|3|1|22|4|0.799692687555083|0.244383433198236|3.535161783718131|-1.0721594468367277|1|0|False|1|1
31921|3-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-N,N-diethylpropan-1-amine|CCN(CC)CCCN1C2CCCC1CN(Cc1ccccc1)C2|24|329.532|3.457200000000002|9.72|3|0|0.7142857142857143|8|3|1|24|4|0.7230645604650319|0.2441130569923407|3.599534520356557|-1.208192057473208|1|0|False|1|1
31922|3-benzyl-9-(3-piperidin-1-ylpropyl)-3,9-diazabicyclo[3.3.1]nonane;trihydrate;trihydrochloride|c1ccc(CN2CC3CCCC(C2)N3CCCN2CCCCC2)cc1|25|341.5430000000002|3.601300000000003|9.72|3|0|0.7272727272727273|6|4|1|25|4|0.7826265011743706|0.2561746165504207|3.531227633861862|-1.012762313372528|1|0|False|1|1
31923|3-benzyl-9-(3-piperidin-1-ylpropyl)-3,9-diazabicyclo[3.3.1]nonane|c1ccc(CN2CC3CCCC(C2)N3CCCN2CCCCC2)cc1|25|341.5430000000002|3.601300000000003|9.72|3|0|0.7272727272727273|6|4|1|25|4|0.7826265011743706|0.2561746165504207|3.531227633861862|-1.012762313372528|1|0|False|1|1
31924|4-[3-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)propyl]morpholine;trihydrate;trihydrochloride|c1ccc(CN2CC3CCCC(C2)N3CCCN2CCOCC2)cc1|25|343.51500000000016|2.4476000000000004|18.950000000000003|4|0|0.7142857142857143|6|4|1|25|4|0.7896156133995358|0.3444814093394463|3.5916836338618614|-1.202429689470688|1|0|False|1|1
31925|4-[3-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)propyl]morpholine|c1ccc(CN2CC3CCCC(C2)N3CCCN2CCOCC2)cc1|25|343.51500000000016|2.4476000000000004|18.950000000000003|4|0|0.7142857142857143|6|4|1|25|4|0.7896156133995358|0.3444814093394463|3.5916836338618614|-1.202429689470688|1|0|False|1|1
31926|3-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-N,N-dimethylpropan-1-amine;dihydrate;trihydrochloride|CN(C)CCCN1C2CCCC1CN(Cc1ccccc1)C2|22|301.478|2.6770000000000005|9.72|3|0|0.6842105263157895|6|3|1|22|4|0.799692687555083|0.244383433198236|3.535161783718131|-1.0721594468367277|1|0|False|1|1
31927|3-benzyl-9-(2-piperidin-1-ylpropyl)-3,9-diazabicyclo[3.3.1]nonane;hydrate;trihydrochloride|CC(CN1C2CCCC1CN(Cc1ccccc1)C2)N1CCCCC1|25|341.54300000000023|3.599700000000003|9.72|3|0|0.7272727272727273|5|4|1|25|6|0.8100950205290927|0.2540255605519697|3.893908845049237|-1.02994014204026|1|0|False|1|1
31928|3-benzyl-9-(2-piperidin-1-ylpropyl)-3,9-diazabicyclo[3.3.1]nonane|CC(CN1C2CCCC1CN(Cc1ccccc1)C2)N1CCCCC1|25|341.54300000000023|3.599700000000003|9.72|3|0|0.7272727272727273|5|4|1|25|6|0.8100950205290927|0.2540255605519697|3.893908845049237|-1.02994014204026|1|0|False|1|1
31930|4-[1-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)propan-2-yl]morpholine|CC(CN1C2CCCC1CN(Cc1ccccc1)C2)N1CCOCC1|25|343.5150000000002|2.4460000000000006|18.950000000000003|4|0|0.7142857142857143|5|4|1|25|6|0.8172972127576645|0.3415873353448527|3.958250425090817|-1.19706915019442|1|0|False|1|1
31931|cyclohexylsulfamic acid;N-[2-[4-[2-(diethylamino)ethoxy]-4-phenylpiperidin-1-yl]ethyl]aniline|CCN(CC)CCOC1(c2ccccc2)CCN(CCNc2ccccc2)CC1|29|395.5910000000002|4.448200000000004|27.74|4|1|0.52|11|3|2|29|0|0.6083715506318825|0.4947511146738447|2.429340939620774|-0.8583998347415999|1|0|False|1|1
31932|N-[2-[4-[2-(diethylamino)ethoxy]-4-phenylpiperidin-1-yl]ethyl]aniline|CCN(CC)CCOC1(c2ccccc2)CCN(CCNc2ccccc2)CC1|29|395.5910000000002|4.448200000000004|27.74|4|1|0.52|11|3|2|29|0|0.6083715506318825|0.4947511146738447|2.429340939620774|-0.8583998347415999|1|0|False|1|1
31935|3-chloro-2-(2,3,4-trichlorophenyl)oxirane-2-carboxamide|NC(=O)C1(c2ccc(Cl)c(Cl)c2Cl)OC1Cl|16|300.9559999999999|2.9225000000000003|55.620000000000005|2|1|0.2222222222222222|2|2|1|16|4|0.5185446668343942|0.3043435943620498|3.778240944359796|0.0788339481285313|1|0|False|1|1
31936|2-(2,4-dichlorophenyl)oxirane-2-carboxamide|NC(=O)C1(c2ccc(Cl)cc2Cl)CO1|14|232.066|1.7041999999999995|55.620000000000005|2|1|0.2222222222222222|2|2|1|14|2|0.7886838137604905|0.2784192371910386|3.1110102678381075|-0.3043443797436071|1|0|False|1|1
31943|1-(1-adamantyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride|COc1ccccc1N1CCN(CC(=O)C23CC4CC(CC(C4)C2)C3)CC1|27|368.5210000000002|3.6027000000000022|32.78|4|0|0.6956521739130435|5|6|1|27|0|0.7949457525403854|0.3990138830428866|3.402994848075431|-1.0251783140099815|1|0|False|1|1
31944|1-(1-adamantyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone|COc1ccccc1N1CCN(CC(=O)C23CC4CC(CC(C4)C2)C3)CC1|27|368.5210000000002|3.6027000000000022|32.78|4|0|0.6956521739130435|5|6|1|27|0|0.7949457525403854|0.3990138830428866|3.402994848075431|-1.0251783140099815|1|0|False|1|1
31945|dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]azanium;chloride|C[NH+](C)CCC1c2ccccc2CCc2ccccc21|20|266.408|2.4517000000000007|4.44|0|1|0.3684210526315789|3|3|2|20|0|0.8702243085289991|0.348461202136381|2.992874946585072|0.155688459439905|1|0|False|1|1
31946|N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanamine|CN(C)CCC1c2ccccc2CCc2ccccc21|20|265.4|3.868800000000003|3.24|1|0|0.3684210526315789|3|3|2|20|0|0.8140728078284839|0.3273292578639878|2.108544973110272|-0.2308949789367949|1|0|False|1|1
31947|dimethyl-[2-methyl-3-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)propyl]azanium;chloride|CC(CC1c2ccccc2CCCc2ccccc21)C[NH+](C)C|23|308.48900000000003|3.4779000000000018|4.44|0|1|0.4545454545454545|4|3|2|23|2|0.8818701003252938|0.3875206858591591|3.4668386480889968|0.0979813721111522|1|0|False|1|1
31948|N,N,2-trimethyl-3-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)propan-1-amine|CC(CC1c2ccccc2CCCc2ccccc21)CN(C)C|23|307.48100000000005|4.895000000000005|3.24|1|0|0.4545454545454545|4|3|2|23|2|0.776692624604704|0.3615165492802444|2.744233053683404|-0.2385050036101521|1|0|False|1|1
31950|2-(3-ethylsulfinylpropyl)-3,4-dihydro-1H-isoquinoline;hydrochloride|CCS(=O)CCCN1CCc2ccccc2C1|17|251.395|2.2034|20.31|2|0|0.5714285714285714|5|2|1|17|2|0.7994377368068264|0.2203570469698658|2.80546415825442|-0.8486012764309294|1|0|False|1|1
31951|2-(3-ethylsulfinylpropyl)-3,4-dihydro-1H-isoquinoline|CCS(=O)CCCN1CCc2ccccc2C1|17|251.395|2.2034|20.31|2|0|0.5714285714285714|5|2|1|17|2|0.7994377368068264|0.2203570469698658|2.80546415825442|-0.8486012764309294|1|0|False|1|1
31952|1,2,4,5-tetrabromo-3,6-dimethylbenzene|Cc1c(Br)c(Br)c(C)c(Br)c1Br|12|421.752|5.353440000000002|0.0|0|0|0.25|0|1|1|12|0|0.4951538691245695|0.1985637670966094|2.741244742018143|0.1213501813916916|0|0|False|1|1
31953|4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;trihydrochloride|CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1|32|424.5080000000001|4.230600000000002|84.07|5|3|0.2|3|6|5|32|0|0.4036681383375293|0.5843502046889099|2.4403329371586207|-0.774958137600622|1|1|False|1|1
31956|2,6-dichloro-N'-hydroxybenzenecarboximidamide|NC(=NO)c1c(Cl)cccc1Cl|12|205.044|2.0879000000000003|58.61|2|2|0.0|1|1|1|12|0|0.318858046767065|0.2599298395506719|2.192123292177069|-0.9435987058904084|1|0|False|1|1
31957|4-diethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine|CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1|21|333.3940000000001|3.307520000000002|56.71|7|0|0.6923076923076923|9|1|1|21|0|0.6425950907846439|0.3294253487058725|3.033106778326906|-0.6591234932082332|1|0|False|1|1
31963|N,N,2,2-tetramethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine|CN(C)CC(C)(C)CC1c2ccccc2CCc2ccccc21|23|307.481|4.895000000000005|3.24|1|0|0.4545454545454545|4|3|2|23|0|0.776692624604704|0.3615165492802444|2.4816694771158456|-0.3017558930805174|1|0|False|1|1
31964|N,N-diethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine|CCN(CC)CCCC1c2ccccc2CCc2ccccc21|23|307.481|5.039100000000005|3.24|1|0|0.4545454545454545|6|3|2|23|0|0.7224778089561597|0.3735911941835155|2.189195341286119|-0.3308361153065172|0|0|False|1|1
31973|2-(3-benzyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)-N,N-diethylethanamine|CCN(CC)CCN1C2CCCC1CN(Cc1ccccc1)C2|23|315.505|3.067100000000001|9.72|3|0|0.7|7|3|1|23|4|0.7655073324909233|0.2483214262607834|3.593105406020708|-1.1827475575192177|1|0|False|1|1
31974|dibutyltin;3,4,5,6-tetrachlorophthalic acid|O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O|16|303.9120000000001|3.6966|74.6|2|2|0.0|2|1|1|16|0|0.6451148226121404|0.3229907352883328|2.318063345330012|0.0355182283621625|1|0|False|1|1
31975|2-chloro-N-(4,5-dichloro-2-iodophenyl)acetamide|O=C(CCl)Nc1cc(Cl)c(Cl)cc1I|14|364.397|3.775300000000001|29.1|1|1|0.125|2|1|1|14|0|0.4830748124247331|0.2313221780297614|2.330468527480079|-1.5049412799790711|1|0|False|1|1
31976|2-chloro-N-(2,4,5-tribromophenyl)acetamide|O=C(CCl)Nc1cc(Br)c(Br)cc1Br|14|406.299|4.151400000000001|29.1|1|1|0.125|2|1|1|14|0|0.5804444042816421|0.2388289673531061|2.4374281948397467|-1.1247816041266427|1|0|False|1|1
31977|2-chloro-N-methyl-N-(2,4,5-trichlorophenyl)acetamide|CN(C(=O)CCl)c1cc(Cl)c(Cl)cc1Cl|15|286.973|3.8484000000000016|20.31|1|0|0.2222222222222222|2|1|1|15|0|0.5973307398898087|0.1655519259919348|2.4349615211707807|-1.21930077709032|1|0|False|1|1
31978|2-bromo-N-methyl-N-(2,4,5-trichlorophenyl)acetamide|CN(C(=O)CBr)c1cc(Cl)c(Cl)cc1Cl|15|331.4240000000001|4.004500000000002|20.31|1|0|0.2222222222222222|2|1|1|15|0|0.5923133027718439|0.1734479296638712|2.529807675016933|-1.1878113251663198|1|0|False|1|1
31981|N-(2,4-dinitrophenyl)-2-fluoroacetamide|O=C(CF)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|17|243.14999999999995|1.4109999999999998|115.38|5|1|0.125|4|1|1|17|0|0.6334525132622498|0.4615868347942957|2.2122758126097875|-1.85117099196053|1|0|False|1|1
31982|N-(5-chloro-2,4-dimethoxyphenyl)-2-fluoroacetamide|COc1cc(OC)c(NC(=O)CF)cc1Cl|16|247.653|2.2652|47.56|3|1|0.3|4|1|1|16|0|0.8879063849648293|0.384106202687995|2.0290518742749875|-1.3403049689710935|1|0|False|1|1
31984|2-fluoro-N-naphthalen-1-yl-N-(naphthalen-1-ylmethyl)acetamide|O=C(CF)N(Cc1cccc2ccccc12)c1cccc2ccccc12|26|343.40100000000007|5.495700000000005|20.31|1|0|0.0869565217391304|4|4|4|26|0|0.4792911194108549|0.2755964480875848|2.140620785010221|-0.9663510635103733|0|0|False|1|1
31985|2-chloro-N-(4,5-dichloro-2-fluorophenyl)acetamide|O=C(CCl)Nc1cc(Cl)c(Cl)cc1F|14|256.491|3.3098|29.1|1|1|0.125|2|1|1|14|0|0.6382119830801968|0.2066333880948997|1.971523828935382|-2.1820693171697143|1|0|False|1|1
31987|2-[2-chloroethyl(methyl)amino]-N-(2,6-dimethylphenyl)acetamide|Cc1cccc(C)c1NC(=O)CN(C)CCCl|17|254.761|2.412540000000001|32.34|2|1|0.4615384615384615|5|1|1|17|0|0.8188506085075726|0.2938590253927233|2.005114073479352|-1.6994962974540415|1|0|False|1|1
31988|2-[3-chloropropyl(methyl)amino]-N-(2,6-dimethylphenyl)acetamide|Cc1cccc(C)c1NC(=O)CN(C)CCCCl|18|268.78799999999995|2.802640000000001|32.34|2|1|0.5|6|1|1|18|0|0.8049654834162108|0.3021260883731944|2.0298480790531404|-1.6986163500051503|1|0|False|1|1
31990|1-ethoxycarbonyl-4-[3-(2-sulfosulfanylethylamino)propylamino]benzene|CCOC(=O)c1ccc(NCCCNCCSS(=O)(=O)O)cc1|23|362.473|1.7909|104.73|7|3|0.5|11|1|1|23|0|0.2368184271189312|0.3148705123733392|2.3208993883584483|-0.6569717484046824|1|0|False|1|1
31992|N'-(2,5-dimethoxyphenyl)pyridine-4-carboximidamide|COc1ccc(OC)c(N=C(N)c2ccncc2)c1|19|257.293|2.1358|69.73|4|1|0.1428571428571428|4|2|2|19|0|0.6725904765146777|0.6836992378360588|2.2423694563450294|-0.8447957290984789|1|0|False|1|1
31993|N'-(3,4-dichlorophenyl)pyridine-4-carboximidamide|NC(=Nc1ccc(Cl)c(Cl)c1)c1ccncc1|17|266.131|3.4254000000000007|51.27|2|1|0.0|2|2|2|17|0|0.6683544629017827|0.4079915803509791|2.2385050433790177|-1.4711659036674476|1|0|False|1|1
31994|N'-(2-hydroxyphenyl)pyridine-4-carboximidamide|NC(=Nc1ccccc1O)c1ccncc1|16|213.24|1.8242|71.5|3|2|0.0|2|2|2|16|0|0.5900992679290804|0.4984302824978632|2.35137255561589|-0.7657076521669751|1|0|True|1|1
31995|N'-(4-methylphenyl)pyridine-4-carboximidamide|Cc1ccc(N=C(N)c2ccncc2)cc1|16|211.2680000000001|2.4270200000000006|51.27|2|1|0.0769230769230769|2|2|2|16|0|0.6123142968575979|0.3822061302480273|2.0787598465857897|-1.1960359536032124|1|0|False|1|1
31996|N'-naphthalen-2-ylpyridine-4-carboximidamide|NC(=Nc1ccc2ccccc2c1)c1ccncc1|19|247.301|3.2718000000000016|51.27|2|1|0.0|2|3|3|19|0|0.5578257410700526|0.4395439843342776|2.108355811656386|-0.9447964139321104|1|0|False|1|1
31997|N'-(3-chloro-4-methylphenyl)pyridine-4-carboximidamide|Cc1ccc(N=C(N)c2ccncc2)cc1Cl|17|245.71300000000005|3.080420000000001|51.27|2|1|0.0769230769230769|2|2|2|17|0|0.6530269502244437|0.3984573548479808|2.2426531203020943|-1.5627194786222005|1|0|False|1|1
31998|N'-(2-methoxyphenyl)naphthalene-1-carboximidamide|COc1ccccc1N=C(N)c1cccc2ccccc12|21|276.339|3.8854000000000015|47.61|2|1|0.0555555555555555|3|3|3|21|0|0.5825505328112615|0.4822700743405856|2.0162146166490675|-0.6780821994404953|1|0|False|1|1
31999|N'-(4-methoxyphenyl)naphthalene-1-carboximidamide|COc1ccc(N=C(N)c2cccc3ccccc23)cc1|21|276.33900000000006|3.8854000000000015|47.61|2|1|0.0555555555555555|3|3|3|21|0|0.5825505328112616|0.4822700743405856|1.9265914136225848|-0.695713392232224|1|0|False|1|1
32000|N'-(3-chloro-4-methylphenyl)naphthalene-1-carboximidamide|Cc1ccc(N=C(N)c2cccc3ccccc23)cc1Cl|21|294.7850000000001|4.838620000000002|38.38|1|1|0.0555555555555555|2|3|3|21|0|0.5329175836694844|0.359732974717533|2.077003620432169|-1.168884875779319|1|0|False|1|1
32001|N'-(2,6-dimethoxyphenyl)naphthalene-1-carboximidamide|COc1cccc(OC)c1N=C(N)c1cccc2ccccc12|23|306.365|3.894000000000002|56.84|3|1|0.1052631578947368|4|3|3|23|0|0.5873680754674375|0.6709596754788352|2.2011978149318754|-0.3910565632169131|1|0|False|1|1
32002|N'-(2-hydroxyphenyl)naphthalene-1-carboximidamide|NC(=Nc1ccccc1O)c1cccc2ccccc12|20|262.312|3.5824000000000016|58.61|2|2|0.0|2|3|3|20|0|0.5474893233680305|0.4668453681459987|2.1466887396885213|-0.4622912986404449|1|0|True|1|1
32003|N'-(4-methylphenyl)naphthalene-1-carboximidamide|Cc1ccc(N=C(N)c2cccc3ccccc23)cc1|20|260.34000000000003|4.185220000000003|38.38|1|1|0.0555555555555555|2|3|3|20|0|0.5443773769059218|0.3465453198191286|1.930478660112924|-0.8558463256219848|1|0|False|1|1
32004|N'-(4-chlorophenyl)pyridine-4-carboximidamide|NC(=Nc1ccc(Cl)cc1)c1ccncc1|16|231.686|2.772000000000001|51.27|2|1|0.0|2|2|2|16|0|0.6383481555630602|0.3915799231476246|2.099995632538967|-1.3710041520434124|1|0|False|1|1
32005|N'-(3-fluorophenyl)pyridine-4-carboximidamide|NC(=Nc1cccc(F)c1)c1ccncc1|16|215.231|2.2577000000000007|51.27|2|1|0.0|2|2|2|16|0|0.6166888664219418|0.3829237241547082|2.211655833207864|-1.59507752000235|1|0|False|1|1
32006|N'-[3-(trifluoromethyl)phenyl]pyridine-4-carboximidamide|NC(=Nc1cccc(C(F)(F)F)c1)c1ccncc1|19|265.23799999999994|3.1374000000000013|51.27|2|1|0.0769230769230769|2|2|2|19|0|0.6695480969445966|0.4073360005842465|2.2888782613764764|-1.4731608776875054|1|0|False|1|1
32007|N'-(2-methoxyphenyl)pyridine-4-carboximidamide|COc1ccccc1N=C(N)c1ccncc1|17|227.267|2.1272|60.5|3|1|0.0769230769230769|3|2|2|17|0|0.6450642901228075|0.5307601873057455|2.161347586550132|-1.0144248617713587|1|0|False|1|1
32008|N'-(4-methoxyphenyl)pyridine-4-carboximidamide|COc1ccc(N=C(N)c2ccncc2)cc1|17|227.26700000000005|2.1272|60.5|3|1|0.0769230769230769|3|2|2|17|0|0.6450642901228076|0.5307601873057455|2.0497758440069624|-0.9782135283581412|1|0|False|1|1
32009|N'-naphthalen-1-ylpyridine-4-carboximidamide|NC(=Nc1cccc2ccccc12)c1ccncc1|19|247.301|3.2718000000000016|51.27|2|1|0.0|2|3|3|19|0|0.5578257410700526|0.4395439843342776|2.128356086381661|-0.9678382664420472|1|0|False|1|1
32011|4-chloro-5-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one|CN(C)c1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl|21|317.698|2.9707000000000017|38.13|4|0|0.2307692307692307|2|2|2|21|0|0.8544399477526714|0.4760200531592615|2.391918895157444|-2.1171832199719907|1|0|False|1|1
32013|6-methyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid|C=C(CC)C(=O)c1cc2cc(C(=O)O)oc2cc1C|19|258.273|3.588320000000002|67.51|3|1|0.2|4|2|2|19|0|0.6718102746778044|0.5951402994370086|2.6131222466919386|0.3293640459214316|1|0|False|1|1
32015|3-(3-methoxyphenyl)-1-methyl-3-propylazetidine|CCCC1(c2cccc(OC)c2)CN(C)C1|16|219.32799999999995|2.6785000000000005|12.47|2|0|0.5714285714285714|4|2|1|16|0|0.7716830147894795|0.1881597738724294|2.294204769054627|-0.0371712918168374|1|0|False|1|1
32016|(3,3-dimethyl-1-phenylbut-1-enyl)benzene|CC(C)(C)C=C(c1ccccc1)c1ccccc1|18|236.358|5.164400000000004|0.0|0|0|0.2222222222222222|2|2|2|18|0|0.6749224714285352|0.2647540975352742|1.88852040336748|0.1155395493157833|0|0|False|1|1
32017|2-fluoro-N-(2,4,5-trichlorophenyl)acetamide|O=C(CF)Nc1cc(Cl)c(Cl)cc1Cl|14|256.491|3.554800000000001|29.1|1|1|0.125|2|1|1|14|0|0.8055754742144688|0.2068859408781987|2.096955013966566|-1.6787836213906429|1|0|False|1|1
32018|2-chloro-N-(2,4,5-trichlorophenyl)acetamide|O=C(CCl)Nc1cc(Cl)c(Cl)cc1Cl|14|272.946|3.824100000000001|29.1|1|1|0.125|2|1|1|14|0|0.6435679913263656|0.2107174397032859|1.9376082364197893|-1.7496743794982856|1|0|False|1|1
32020|3-(4-acetylphenyl)-5-(prop-2-ynoxymethyl)-1,3-oxazolidin-2-one|C#CCOCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1|20|273.288|1.8642|55.84|4|0|0.3333333333333333|5|2|1|20|2|0.4666363464369519|0.4072432163654284|2.874598536640466|-1.1505612162321004|1|0|False|1|1
32021|2-methyl-4-(7H-purin-6-ylamino)butan-1-ol|CC(CO)CCNc1ncnc2nc[nH]c12|16|221.26400000000004|0.7832999999999999|86.72|5|3|0.5|5|2|2|16|2|0.6943034093190208|0.6235723130140443|3.142318435899797|-0.0588786041454936|1|0|False|1|1
32025|N-(2,4-dinitrophenyl)-2-iodoacetamide|O=C(CI)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|17|351.0560000000001|1.8765|115.38|5|1|0.125|4|1|1|17|0|0.3848548857868769|0.5211704661680956|2.273660427994404|-1.7475489500562944|1|0|False|1|1
32028|4-(4-chloro-3-methylphenoxy)butanoic acid|Cc1cc(OCCCC(=O)O)ccc1Cl|15|228.675|2.8920200000000005|46.53|2|1|0.3636363636363636|5|1|1|15|0|0.7886629905263893|0.3151325574001868|1.672331993100352|-0.9277613406902532|1|0|False|1|1
32029|1-hydroxy-4-[(4-methoxyphenyl)diazenyl]naphthalene-2-carboxylic acid|COc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1|24|322.32000000000005|4.667600000000003|91.48|5|2|0.0555555555555555|4|3|3|24|0|0.6828609187172364|0.8520984844990346|2.2748004510488418|-0.2552604266396833|1|0|True|1|1
32030|2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazole|Cc1cc(C)n(-c2nc3ccccc3s2)n1|16|229.30800000000005|3.098840000000002|30.71|4|0|0.1666666666666666|1|3|3|16|0|0.6416360311573217|0.4206257976966798|2.0382658666526794|-3.008307183927681|1|0|False|1|1
32032|(11S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC1CC2(C)C(O)CCC2C2CCc3cc(O)ccc3C12|21|286.415|3.855200000000004|40.46|2|2|0.6842105263157895|0|4|1|21|12|0.7601429060982161|0.2521512417457394|3.947679498522314|2.132305578908148|1|0|False|1|1
32034|N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-phenylpropan-2-amine|CSCc1ccc(CNC(C)Cc2ccccc2)o1|19|275.41700000000003|3.863400000000003|25.17|3|1|0.375|7|2|2|19|2|0.8302959339299351|0.4988285900906538|2.570603762695624|-0.9517702715496892|1|0|False|1|1
32035|N-[[5-(ethylsulfanylmethyl)furan-2-yl]methyl]-1-phenylpropan-2-amine|CCSCc1ccc(CNC(C)Cc2ccccc2)o1|20|289.444|4.253500000000003|25.17|3|1|0.4117647058823529|8|2|2|20|2|0.7860674488670263|0.4901066299337877|2.6375382297060224|-1.077224218890105|1|0|False|1|1
32042|3-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzene-1,3-dicarboxamide|CCN1CCCC1CNC(=O)c1cc(C(N)=O)ccc1OC|22|305.37800000000004|1.0082000000000009|84.66000000000001|4|2|0.5|6|2|1|22|2|0.8211932982588273|0.5228279569578516|2.50350814311242|-1.1653617706555048|1|0|False|1|1
32043|5-methyl-2-(1-methylpiperidin-4-ylidene)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene|Cc1nc2c(o1)CCc1ccccc1C2=C1CCN(C)CC1|22|294.3980000000001|3.6091200000000025|29.270000000000003|3|0|0.4210526315789473|0|4|2|22|0|0.7430866740389157|0.3358721719683528|2.787207251417525|-0.2198101943956772|1|0|False|1|1
32048|2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole;hydrochloride|Clc1ccc(OCC2=NCCN2)cc1Cl|15|245.109|2.3739|33.62|3|1|0.3|3|2|1|15|0|0.8863838416754268|0.3327832727620793|2.4150257842779776|-0.9925636264972064|1|0|False|1|1
32049|2-[(3,4-dichlorophenoxy)methyl]-4,5-dihydro-1H-imidazole|Clc1ccc(OCC2=NCCN2)cc1Cl|15|245.109|2.3739|33.62|3|1|0.3|3|2|1|15|0|0.8863838416754268|0.3327832727620793|2.4150257842779776|-0.9925636264972064|1|0|False|1|1
32050|1-(4-fluorophenyl)-4-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)butan-1-one|O=C(CCCN1CCc2[nH]c3ccccc3c2CC1)c1ccc(F)cc1|26|350.43700000000007|4.370700000000004|36.1|2|1|0.3181818181818182|5|4|3|26|0|0.6937476728193861|0.5241879485433903|2.106411675698478|-1.0562592755703075|1|0|True|1|1
32055|1-(4-phenylphenyl)propan-2-ylazanium;chloride|CC([NH3+])Cc1ccc(-c2ccccc2)cc1|16|212.31600000000003|2.5265000000000004|27.64|0|1|0.2|3|2|2|16|2|0.8094450656763069|0.2663148669601872|2.5226849910837448|-0.22470886562|1|0|False|1|1
32056|1-(4-phenylphenyl)propan-2-amine|CC(N)Cc1ccc(-c2ccccc2)cc1|16|211.308|3.2433000000000023|26.02|1|1|0.2|3|2|2|16|2|0.8283002375584573|0.2931794194051909|1.8782127502810688|-0.1340700035679812|1|0|False|1|1
32058|N,N-dimethyl-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine|Cc1ccc2c(c1)C(=CCCN(C)C)c1ccccc1CS2|22|309.47800000000007|4.984120000000004|3.24|2|0|0.3|3|3|2|22|0|0.7860433270256787|0.411857367328439|2.4870244560878554|-0.5957155572678818|1|0|False|1|1
32060|3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1c2ccccc2CS(=O)(=O)c2ccccc21|23|329.46500000000003|3.447600000000002|37.38|3|0|0.3684210526315789|4|3|2|23|2|0.8620527712154828|0.4714697836520272|2.98498887939615|-0.6200948546341216|1|0|False|1|1
32062|6-[2-(dimethylamino)ethyl]-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol|CN(C)CCC1c2ccccc2C(O)c2ccccc2S1(=O)=O|23|331.43700000000007|2.548400000000001|57.61|4|1|0.3333333333333333|3|3|2|23|4|0.9389500403801834|0.685843857185816|3.5586192025856747|-0.2624919746467304|1|0|False|1|1
32070|4-[4-(3-fluorophenyl)piperazin-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;chloride|COc1cc(C(=O)CCC[NH+]2CCN(c3cccc(F)c3)CC2)cc(OC)c1OC|30|417.50100000000026|2.2195|52.44000000000001|5|1|0.4347826086956521|9|3|2|30|0|0.634442896868478|0.6948673688197331|3.185947516901087|-0.6492004003677301|1|0|False|1|1
32071|4-[4-(3-fluorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one|COc1cc(C(=O)CCCN2CCN(c3cccc(F)c3)CC2)cc(OC)c1OC|30|416.4930000000002|3.636600000000003|51.24000000000001|6|0|0.4347826086956521|9|3|2|30|0|0.5820776378783997|0.5479723339681777|2.1208378336431686|-1.0837650639201968|1|0|False|1|1
32072|4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;chloride|COc1cc(C(=O)CCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC|30|417.50100000000026|2.2195|52.44000000000001|5|1|0.4347826086956521|9|3|2|30|0|0.634442896868478|0.6948673688197331|3.1388803675798185|-0.5725663377279967|1|0|False|1|1
32073|4-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one|COc1cc(C(=O)CCCN2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC|30|416.4930000000002|3.636600000000003|51.24000000000001|6|0|0.4347826086956521|9|3|2|30|0|0.5820776378783997|0.5479723339681777|2.0737706843219|-1.0071310012804633|1|0|False|1|1
32074|4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one;chloride|COc1cc(C(=O)CCC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC|33|467.50800000000027|3.0992000000000024|52.44000000000001|5|1|0.4583333333333333|9|3|2|33|0|0.5748293728131618|0.7151226206302141|3.237761279511832|-0.6544157790818153|1|0|False|1|1
32075|4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)butan-1-one|COc1cc(C(=O)CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC|33|466.5000000000002|4.516300000000004|51.24000000000001|6|0|0.4583333333333333|9|3|2|33|0|0.5069775600621533|0.5602245935611769|2.2536925504148417|-1.0494745641295125|1|0|False|1|1
32076|[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-(1-phenylpropan-2-yl)azanium;bromide|COc1cc(C(=O)C[NH2+]C(C)Cc2ccccc2)cc(OC)c1OC|25|344.4310000000001|2.0897|61.370000000000005|4|1|0.35|9|2|2|25|2|0.7077876534796413|0.6529087064936241|3.1528690323707256|0.01052497838936|1|0|False|1|1
32077|2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(=O)CNC(C)Cc2ccccc2)cc(OC)c1OC|25|343.4230000000002|3.1159000000000017|56.790000000000006|5|1|0.35|9|2|2|25|2|0.7091283950985323|0.6735904474938417|2.419248373030067|-0.1112218996380839|1|0|False|1|1
32078|3-oxo-N-(1-phenylpropan-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide|COc1cc(C(=O)CC(=O)NC(C)Cc2ccccc2)cc(OC)c1OC|27|371.43300000000016|3.0326000000000013|73.86000000000001|5|1|0.3333333333333333|9|2|2|27|2|0.541734928326906|0.7143632414496759|2.473296109680456|-0.3118602456765185|1|0|False|1|1
32079|cyclohexyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]azanium;bromide|COc1cc(C(=O)C[NH2+]C2CCCCC2)cc(OC)c1OC|22|308.398|1.7911999999999997|61.370000000000005|4|1|0.5882352941176471|7|2|1|22|0|0.7802293575751044|0.5162535584734845|3.0431638038368813|0.0963053580640727|1|0|False|1|1
32080|2-(cyclohexylamino)-1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(=O)CNC2CCCCC2)cc(OC)c1OC|22|307.39000000000004|2.817400000000001|56.790000000000006|5|1|0.5882352941176471|7|2|1|22|0|0.7850475266125753|0.5338590116420855|2.053798047013059|-0.0861685471642136|1|0|False|1|1
32081|N-(2,6-dimethylphenyl)-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide|COc1cc(C(=O)CC(=O)Nc2c(C)cccc2C)cc(OC)c1OC|26|357.4060000000001|3.540740000000002|73.86000000000001|5|1|0.3|7|2|2|26|0|0.6059573003820757|0.8235181796904375|2.033418221858028|-0.5051841952159577|1|0|False|1|1
32082|3-oxo-N-pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)propanamide|COc1cc(C(=O)CC(=O)Nc2ccccn2)cc(OC)c1OC|24|330.34000000000015|2.3189|86.75000000000001|6|1|0.2352941176470588|7|2|2|24|0|0.6191494112775688|0.7390049135479658|2.0576918166191795|-0.7584677889842041|1|0|False|1|1
32083|2-morpholin-4-ium-4-yl-1-(3,4,5-trimethoxyphenyl)ethanone;bromide|COc1cc(C(=O)C[NH+]2CCOCC2)cc(OC)c1OC|21|296.343|-0.1897999999999988|58.43000000000001|5|1|0.5333333333333333|6|2|1|21|0|0.7375325870013565|0.5026053118027294|3.419521847290058|-0.0386274163758523|1|0|False|1|1
32084|2-morpholin-4-yl-1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(=O)CN2CCOCC2)cc(OC)c1OC|21|295.335|1.2272999999999998|57.23|6|0|0.5333333333333333|6|2|1|21|0|0.7357496299347718|0.4048534151044847|1.950477779493447|-0.8663890764172812|1|0|False|1|1
32085|1-morpholin-4-yl-3-(3,4,5-trimethoxyphenyl)propane-1,3-dione|COc1cc(C(=O)CC(=O)N2CCOCC2)cc(OC)c1OC|23|323.345|1.144|74.30000000000001|6|0|0.5|6|2|1|23|0|0.577303291478549|0.4300379037944966|2.130268138358449|-0.4887526632219088|1|0|False|1|1
32087|6-[3-(dimethylamino)propyl]-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol|CN(C)CCCC1c2ccccc2C(O)c2ccccc2S1(=O)=O|24|345.4640000000001|2.938500000000001|57.61|4|1|0.3684210526315789|4|3|2|24|4|0.9255513256623448|0.7356462851818237|3.5584335309612154|-0.2056300047333249|1|0|False|1|1
32088|dimethyl-[3-(5,5,11-trioxo-6H-benzo[c][1]benzothiepin-6-yl)propyl]azanium;chloride|C[NH+](C)CCCC1c2ccccc2C(=O)c2ccccc2S1(=O)=O|24|344.4560000000001|1.6707|55.65|3|1|0.3157894736842105|4|3|2|24|2|0.9179268604834282|0.6179334433723297|3.90560384276242|-0.0227937148862415|1|0|False|1|1
32089|6-[3-(dimethylamino)propyl]-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one|CN(C)CCCC1c2ccccc2C(=O)c2ccccc2S1(=O)=O|24|343.4480000000001|3.087800000000001|54.45|4|0|0.3157894736842105|4|3|2|24|2|0.8559527017351698|0.6090021731922437|3.0885939690540383|-0.3419506634493666|1|0|False|1|1
32090|dimethyl-[2-(5,5,11-trioxo-6H-benzo[c][1]benzothiepin-6-yl)ethyl]azanium;chloride|C[NH+](C)CCC1c2ccccc2C(=O)c2ccccc2S1(=O)=O|23|330.4290000000001|1.2806|55.65|3|1|0.2777777777777778|3|3|2|23|2|0.9223332820488628|0.5738295420426831|3.838180824662423|-0.068580106892426|1|0|False|1|1
32091|6-[2-(dimethylamino)ethyl]-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one|CN(C)CCC1c2ccccc2C(=O)c2ccccc2S1(=O)=O|23|329.42100000000005|2.697700000000001|54.45|4|0|0.2777777777777778|3|3|2|23|2|0.8686679801218513|0.5679653898447262|3.0781849112008848|-0.404739618524339|1|0|False|1|1
32092|5,10-dihydrophenazine-1,2,3,4-tetrone|O=c1c2c(c(=O)c(=O)c1=O)Nc1ccccc1N2|18|242.19000000000003|-0.1964000000000005|92.34|6|2|0.0|0|3|2|18|0|0.5304077047609705|0.4887743634363681|2.735228349068839|0.0605124830609277|1|0|True|1|1
32094|2-(4-aminobenzoyl)oxybenzoic acid|Nc1ccc(C(=O)Oc2ccccc2C(=O)O)cc1|19|257.245|2.1862000000000004|89.62000000000002|4|2|0.0|3|2|2|19|0|0.4994358499217246|0.6538946706325154|1.6782315269788004|-0.2856884968320894|1|0|False|1|1
32096|6-ethyl-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCCO3|20|275.26|1.4908|77.76|5|1|0.2857142857142857|2|3|2|20|0|0.8980459500171776|0.63022386250531|2.288075960226603|-0.5638597188571699|1|0|False|1|1
32098|2-(5-bromo-1-benzothiophen-2-yl)ethylazanium;chloride|[NH3+]CCc1cc2cc(Br)ccc2s1|13|257.176|2.448200000000001|27.64|1|1|0.2|2|2|2|13|0|0.8554684537920685|0.2865359613319421|3.1751466107156867|-1.5011089293718152|1|0|False|1|1
32099|2-(5-bromo-1-benzothiophen-2-yl)ethanamine|NCCc1cc2cc(Br)ccc2s1|13|256.16799999999995|3.165000000000001|26.02|2|1|0.2|2|2|2|13|0|0.8770321552268017|0.3405401626483739|2.3582946356637127|-1.3255413828426228|1|0|False|1|1
32100|4-hydroxy-1-(2-phenylethyl)piperidine-4-carbonitrile|N#CC1(O)CCN(CCc2ccccc2)CC1|17|230.311|1.57958|47.26|3|1|0.5|3|2|1|17|0|0.8019248476962562|0.3533614221818784|2.2772568487165383|-0.613278236830147|1|0|False|1|1
32102|(2R)-2-amino-3-(2,4-dinitrophenyl)sulfanylpropanoic acid|NC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O|19|287.253|1.007|149.6|7|2|0.2222222222222222|6|1|1|19|2|0.4466310892561938|0.3811976245148489|2.824470475982338|-0.863295339159237|1|0|False|1|1
32108|(4-methoxyphenyl)-pyridin-3-ylmethanone|COc1ccc(C(=O)c2cccnc2)cc1|16|213.236|2.3212|39.19|3|0|0.0769230769230769|3|2|2|16|0|0.7343399476261179|0.3964085855974149|1.555134428525589|-0.728633154175925|1|0|False|1|1
32110|2,2-bis(4-chlorophenyl)-2-hydroxyacetic acid|O=C(O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1|19|297.137|3.313900000000002|57.53|2|2|0.0714285714285714|3|2|2|19|0|0.9134353361146096|0.4734427798037773|1.9192084109801384|-0.451006205846579|1|0|False|1|1
32112|N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide|O=C(CO)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1|19|270.241|-0.9023999999999996|132.93|6|4|0.3636363636363636|6|1|1|19|4|0.3907613418614216|0.297788987580115|3.010115477208755|-0.2182005647291421|1|0|False|1|1
32113|(4-methoxyphenyl)-(4-methylphenyl)methanone|COc1ccc(C(=O)c2ccc(C)cc2)cc1|17|226.275|3.2346200000000014|26.3|2|0|0.1333333333333333|3|2|2|17|0|0.7509194140213884|0.2999454510297292|1.3263377356867103|-0.5235058066726352|1|0|False|1|1
32114|N'-[(4-chlorophenyl)-phenylmethyl]ethane-1,2-diamine|NCCNC(c1ccccc1)c1ccc(Cl)cc1|18|260.768|2.9777000000000005|38.05|2|2|0.2|5|2|2|18|2|0.8674721456325224|0.4432646355829212|2.211561692177547|-0.9041251278168334|1|0|False|1|1
32116|N-[(4-chlorophenyl)-phenylmethyl]-N',N'-dimethylethane-1,2-diamine|CN(C)CCNC(c1ccccc1)c1ccc(Cl)cc1|20|288.822|3.5806000000000022|15.27|2|1|0.2941176470588235|6|2|2|20|2|0.8739320842586945|0.3710381551310022|2.230864210440352|-1.2205761455074156|1|0|False|1|1
32118|N'-[(4-chlorophenyl)-phenylmethyl]-N,N,N'-trimethylethane-1,2-diamine|CN(C)CCN(C)C(c1ccccc1)c1ccc(Cl)cc1|21|302.84900000000005|3.922800000000003|6.48|2|0|0.3333333333333333|6|2|2|21|2|0.7977358126576013|0.2260495248435487|2.423454644415413|-0.9864376608143288|1|0|False|1|1
32119|N-[(4-chlorophenyl)-phenylmethyl]-N',N'-dipropylethane-1,2-diamine|CCCN(CCC)CCNC(c1ccccc1)c1ccc(Cl)cc1|24|344.93000000000006|5.141000000000005|15.27|2|1|0.4285714285714285|10|2|2|24|2|0.6415002199077108|0.3016904684478557|2.44864423611339|-1.2576935770430542|0|0|False|1|1
32120|N',N'-dibutyl-N-[(4-chlorophenyl)-phenylmethyl]ethane-1,2-diamine|CCCCN(CCCC)CCNC(c1ccccc1)c1ccc(Cl)cc1|26|372.984|5.921200000000006|15.27|2|1|0.4782608695652174|12|2|2|26|2|0.4969587659959295|0.2978586057563397|2.4776433296137874|-1.1065270969526655|0|0|False|1|1
32122|N'-[(4-chlorophenyl)-phenylmethyl]-N'-methyl-N-propylethane-1,2-diamine|CCCNCCN(C)C(c1ccccc1)c1ccc(Cl)cc1|22|316.87600000000003|4.360800000000004|15.27|2|1|0.3684210526315789|8|2|2|22|2|0.7278754743450869|0.3695556283883954|2.462404450084138|-1.060876015777087|1|0|False|1|1
32123|N'-[(4-chlorophenyl)-phenylmethyl]-N-(2-methylpropyl)ethane-1,2-diamine|CC(C)CNCCNC(c1ccccc1)c1ccc(Cl)cc1|22|316.87600000000003|4.264600000000002|24.06|2|2|0.3684210526315789|8|2|2|22|2|0.7108672854740139|0.4126947058087233|2.353472581952269|-0.8382649168831818|1|0|False|1|1
32124|N'-[(4-chlorophenyl)-phenylmethyl]-N-cyclohexylethane-1,2-diamine|Clc1ccc(C(NCCNC2CCCCC2)c2ccccc2)cc1|24|342.914|4.9413000000000045|24.06|2|2|0.4285714285714285|7|3|2|24|2|0.6961570342736125|0.4382554192819202|2.397544975667774|-0.7863984518464292|1|0|False|1|1
32126|N'-[(4-chlorophenyl)-phenylmethyl]-N-propylethane-1,2-diamine|CCCNCCNC(c1ccccc1)c1ccc(Cl)cc1|21|302.84900000000005|4.018600000000003|24.06|2|2|0.3333333333333333|8|2|2|21|2|0.7197878876415442|0.4064704463835642|2.2977620759669133|-0.8762929309491667|1|0|False|1|1
32127|1-(4-fluorophenyl)-4-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-3-ium-3-yl)butan-1-one;chloride|Cn1c2c(c3ccccc31)CC[NH+](CCCC(=O)c1ccc(F)cc1)CC2|27|365.472|2.9640000000000013|26.44|2|1|0.3478260869565217|5|4|3|27|2|0.6915880541865288|0.4900861157102874|3.685823115597616|-0.5243507018566889|1|0|True|1|1
32128|1-(4-fluorophenyl)-4-(6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl)butan-1-one|Cn1c2c(c3ccccc31)CCN(CCCC(=O)c1ccc(F)cc1)CC2|27|364.464|4.381100000000004|25.24|3|0|0.3478260869565217|5|4|3|27|0|0.6278765854049019|0.5008382297514569|2.186488092015537|-0.9744079132262444|1|0|True|1|1
32129|1-(4-fluorophenyl)-4-(10-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-3-ium-3-yl)butan-1-one;chloride|COc1cccc2[nH]c3c(c12)CC[NH+](CCCC(=O)c1ccc(F)cc1)CC3|28|381.47100000000006|2.962200000000001|46.53|2|2|0.3478260869565217|6|4|3|28|2|0.6451651996375013|0.5838534701013595|3.7652661711375774|-0.3195414680285964|1|0|False|1|1
32130|1-(4-fluorophenyl)-4-(10-methoxy-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)butan-1-one|COc1cccc2[nH]c3c(c12)CCN(CCCC(=O)c1ccc(F)cc1)CC3|28|380.4630000000001|4.379300000000003|45.33|3|1|0.3478260869565217|6|4|3|28|0|0.645735026180957|0.7051247408254999|2.3037066899618086|-0.7825678416976679|1|0|False|1|1
32131|N-cyclohexylsulfamate;1-(4-fluorophenyl)-4-(9-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-3-ium-3-yl)butan-1-one|COc1ccc2[nH]c3c(c2c1)CC[NH+](CCCC(=O)c1ccc(F)cc1)CC3|28|381.4710000000001|2.962200000000001|46.53|2|2|0.3478260869565217|6|4|3|28|2|0.6451651996375012|0.5838534701013595|3.6649003591717655|-0.5470667486801287|1|0|True|1|1
32132|1-(4-fluorophenyl)-4-(9-methoxy-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)butan-1-one|COc1ccc2[nH]c3c(c2c1)CCN(CCCC(=O)c1ccc(F)cc1)CC3|28|380.4630000000001|4.379300000000004|45.33|3|1|0.3478260869565217|6|4|3|28|0|0.645735026180957|0.7051247408254999|2.2033408779959966|-1.0100931223492|1|0|True|1|1
32133|3-(4-chlorophenyl)-1-[4-(2-hydroxypropyl)piperazin-1-yl]-3-phenylpropan-1-one|CC(O)CN1CCN(C(=O)CC(c2ccccc2)c2ccc(Cl)cc2)CC1|27|386.9230000000001|3.3870000000000022|43.78|3|1|0.4090909090909091|6|3|2|27|4|0.8271444346248849|0.6367202369127501|2.7522257211201904|-1.025091220209604|1|0|False|1|1
32134|1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-(4-chlorophenyl)-3-phenylpropan-1-one|CC(C)(C)c1ccc(CN2CCN(C(=O)CC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1|34|475.07600000000014|6.503900000000008|23.55|2|0|0.3666666666666666|6|4|3|34|2|0.4065314661044628|0.428144449872767|2.544715725594555|-1.2298232039307586|0|0|False|1|1
32135|3-(4-chlorophenyl)-3-phenyl-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one|O=C(CC(c1ccccc1)c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1|31|432.9950000000003|5.248900000000005|23.550000000000004|2|0|0.2962962962962963|7|4|3|31|2|0.5087474642303027|0.4241652880924503|2.3899401642089924|-1.0460196608917227|0|0|False|1|1
32136|3-(4-chlorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one|COc1ccccc1N1CCN(C(=O)CC(c2ccccc2)c2ccc(Cl)cc2)CC1|31|434.9670000000001|5.219400000000006|32.78|3|0|0.2692307692307692|6|4|3|31|2|0.5328719825882904|0.5631809728841443|2.418548312983294|-1.1281336514259843|0|1|False|1|1
32137|3-(4-chlorophenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one|Cc1ccc(N2CCN(C(=O)CC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1|30|418.9680000000002|5.519220000000006|23.55|2|0|0.2692307692307692|5|4|3|30|2|0.5442875497678518|0.4182025078751405|2.3748248490156385|-1.2680300111664602|0|0|True|1|1
32138|3-(4-chlorophenyl)-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one|O=C(CC(c1ccccc1)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1|29|405.9290000000002|4.605800000000005|36.440000000000005|3|0|0.25|5|4|3|29|2|0.6217264397012794|0.5644208887993054|2.4508146892731624|-1.585130699420793|1|1|False|1|1
32139|3-(4-chlorophenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one|Cc1ccccc1N1CCN(C(=O)CC(c2ccccc2)c2ccc(Cl)cc2)CC1|30|418.9680000000002|5.519220000000006|23.55|2|0|0.2692307692307692|5|4|3|30|2|0.5442875497678518|0.4182025078751405|2.3988885094930925|-1.221420242037694|0|0|False|1|1
32140|3-(4-chlorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one|Cc1cccc(N2CCN(C(=O)CC(c3ccccc3)c3ccc(Cl)cc3)CC2)c1|30|418.9680000000002|5.519220000000006|23.55|2|0|0.2692307692307692|5|4|3|30|2|0.5442875497678518|0.4182025078751405|2.413146864930757|-1.3404367415969272|0|0|False|1|1
32141|2-(cyclohexylmethylamino)naphthalene-1,4-dione|O=C1C=C(NCC2CCCCC2)C(=O)c2ccccc21|20|269.344|3.119400000000001|46.17|3|1|0.4117647058823529|3|3|1|20|0|0.9166920438386372|0.3735393132488813|2.244955848441835|0.44601164694439|1|0|True|1|1
32143|3-(4-chlorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one|Cc1cccc(CN2CCN(C(=O)CC(c3ccccc3)c3ccc(Cl)cc3)CC2)c1|31|432.9950000000001|5.514820000000006|23.55|2|0|0.2962962962962963|6|4|3|31|2|0.5119866589617019|0.4248180727342959|2.4238421591371395|-1.3502776397823808|0|0|False|1|1
32144|2-(dimethylamino)-1-naphthalen-1-ylethanol|CN(C)CC(O)c1cccc2ccccc12|16|215.296|2.4348|23.47|2|1|0.2857142857142857|3|2|2|16|2|0.8496900593580986|0.342315019961769|2.313983853959998|-0.6692413267797249|1|0|False|1|1
32145|3-(4-chlorophenyl)-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one|O=C(CC(c1ccccc1)c1ccc(Cl)cc1)N1CCN(c2nccs2)CC1|28|411.9580000000002|4.6673000000000044|36.440000000000005|4|0|0.2727272727272727|5|4|3|28|2|0.6118398709211531|0.6579969173959239|2.590131816332489|-1.7036830995386787|1|1|False|1|1
32146|N-[(4-chlorophenyl)-phenylmethyl]-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNC(c1ccccc1)c1ccc(Cl)cc1|22|316.87600000000003|4.360800000000004|15.27|2|1|0.3684210526315789|8|2|2|22|2|0.7780933380074616|0.3695556283883954|2.3284374171171045|-1.3015971395770138|1|0|False|1|1
32147|dibenzyl-[2-[[(4-chlorophenyl)-phenylmethyl]azaniumyl]ethyl]azanium;oxalate|Clc1ccc(C([NH2+]CC[NH+](Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1|32|443.03400000000016|4.278100000000004|21.05|0|2|0.1724137931034483|10|4|4|32|2|0.3655978989867476|0.2566223159280191|3.7438474853800727|-0.2954459751096594|1|0|False|1|1
32148|N',N'-dibenzyl-N-[(4-chlorophenyl)-phenylmethyl]ethane-1,2-diamine|Clc1ccc(C(NCCN(Cc2ccccc2)Cc2ccccc2)c2ccccc2)cc1|32|441.01800000000014|6.721400000000006|15.27|2|1|0.1724137931034483|10|4|4|32|2|0.2941187230252414|0.3121237558084944|2.396301898335537|-1.0178519310137657|0|0|False|1|1
32149|5,6-dimethoxynaphthalen-1-amine|COc1ccc2c(N)cccc2c1OC|15|203.241|2.4392000000000005|44.48|3|1|0.1666666666666666|2|2|2|15|0|0.7622561574204908|0.448440422905533|1.806413338584136|0.29313778727576|1|0|False|1|1
32150|5,6-dimethoxy-N-methylnaphthalen-1-amine|CNc1cccc2c(OC)c(OC)ccc12|16|217.268|2.8987000000000007|30.49|3|1|0.2307692307692307|3|2|2|16|0|0.85707191455179|0.4485540047679663|1.8607761676560253|0.0009593465389875|1|0|False|1|1
32151|5,6-dimethoxy-N,N-dimethylnaphthalen-1-amine|COc1ccc2c(N(C)C)cccc2c1OC|17|231.295|2.923000000000002|21.700000000000003|3|0|0.2857142857142857|3|2|2|17|0|0.8103388362546365|0.3533348254174321|1.8746168273397377|-0.2626839394493176|1|0|False|1|1
32153|2-(3-phenylphenyl)acetic acid|O=C(O)Cc1cccc(-c2ccccc2)c1|16|212.248|2.980700000000001|37.3|1|1|0.0714285714285714|3|2|2|16|0|0.8487600767385667|0.3195636691548539|1.4083651977563587|-0.2190061310738124|1|0|False|1|1
32154|3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide|C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1|16|256.132|3.1350000000000016|29.1|1|1|0.25|2|1|1|16|0|0.809001628426526|0.2064283295987518|2.403601222601079|-1.2354216125428628|1|0|False|1|1
32156|N'-[(4-chlorophenyl)-phenylmethyl]-N-(2,6-dimethylphenyl)ethane-1,2-diamine|Cc1cccc(C)c1NCCNC(c1ccccc1)c1ccc(Cl)cc1|26|364.9200000000001|5.747940000000005|24.06|2|2|0.217391304347826|7|3|3|26|2|0.5215392495215543|0.4908301174732992|2.398967637306095|-1.1067508038445886|0|0|False|1|1
32157|2-(2-hydroxy-3-methoxybenzoyl)oxyethyl-dimethylazanium;chloride|COc1cccc(C(=O)OCC[NH+](C)C)c1O|17|240.279|-0.2979000000000004|60.2|4|2|0.4166666666666667|5|1|1|17|0|0.6938888247080968|0.4599191118035677|3.118350862777011|0.0819057264711882|1|0|False|1|1
32159|2-(2-ethoxy-3-methoxybenzoyl)oxyethyl-dimethylazanium;chloride|CCOc1c(OC)cccc1C(=O)OCC[NH+](C)C|19|268.333|0.3952000000000005|49.2|4|1|0.5|7|1|1|19|0|0.7271087212439218|0.4575780903379891|2.993369061867714|-0.3519402004253578|1|0|False|1|1
32163|2-(2-butoxy-3-methoxybenzoyl)oxyethyl-dimethylazanium;chloride|CCCCOc1c(OC)cccc1C(=O)OCC[NH+](C)C|21|296.38699999999994|1.1754|49.2|4|1|0.5625|9|1|1|21|0|0.5489564617462768|0.4126098976448416|2.9299621880714266|-0.1896464082791333|1|0|False|1|1
32165|diethyl-[2-(3-methoxy-2-propoxybenzoyl)oxyethyl]azanium;chloride|CCCOc1c(OC)cccc1C(=O)OCC[NH+](CC)CC|22|310.4140000000001|1.5655|49.2|4|1|0.5882352941176471|10|1|1|22|0|0.666510427452699|0.3769181949098317|3.142689057060654|-0.328783416688809|1|0|False|1|1
32174|2-(2-butoxy-3-methoxybenzoyl)oxyethyl-propan-2-ylazanium;chloride|CCCCOc1c(OC)cccc1C(=O)OCC[NH2+]C(C)C|22|310.414|2.0027|61.370000000000005|4|1|0.5882352941176471|10|1|1|22|0|0.5302750509142877|0.3984408907714282|2.8855591705537176|-0.2953946058518772|1|0|False|1|1
32176|2-(6-methoxynaphthalen-2-yl)acetic acid|COc1ccc2cc(CC(=O)O)ccc2c1|16|216.236|2.4755000000000003|46.53|2|1|0.1538461538461538|3|2|2|16|0|0.8568476661815518|0.405206762837044|1.6155823215021776|-0.0866467343252687|1|0|False|1|1
32181|5-benzamido-3-methyl-N-phenyl-1,2-thiazole-4-carboxamide|Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccccc1|24|337.40400000000005|3.956120000000001|71.09|4|2|0.0555555555555555|4|3|3|24|0|0.7569063505818802|0.8414936914364066|1.8969679210468728|-1.6703334184994212|1|0|False|1|1
32182|5-benzamido-N-cyclohexyl-3-methyl-1,2-thiazole-4-carboxamide|Cc1nsc(NC(=O)c2ccccc2)c1C(=O)NC1CCCCC1|24|343.4520000000002|3.766320000000002|71.09|4|2|0.3888888888888889|4|3|2|24|0|0.8876079494732579|0.7695026261022655|2.110467586598716|-1.5072173730804834|1|0|False|1|1
32183|2-(N-(2-phenylacetyl)anilino)acetic acid|O=C(O)CN(C(=O)Cc1ccccc1)c1ccccc1|20|269.3|2.3469|57.61|2|1|0.125|5|2|2|20|0|0.9060454338727594|0.4863211611701918|1.708383001869171|-1.0176689436004498|1|0|False|1|1
32187|diethyl-[2-(2-hydroxy-3-methoxybenzoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1cccc(OC)c1O|19|268.333|0.4823000000000004|60.2|4|2|0.5|7|1|1|19|0|0.706322814509619|0.4856898384272474|3.2688169908617954|-0.0372002755765157|1|0|False|1|1
32189|2-(2-ethoxy-3-methoxybenzoyl)oxyethyl-diethylazanium;chloride|CCOc1c(OC)cccc1C(=O)OCC[NH+](CC)CC|21|296.387|1.1754|49.2|4|1|0.5625|9|1|1|21|0|0.6952095673524502|0.4126098976448416|3.153933275604583|-0.4099674149762286|1|0|False|1|1
32193|2-chloro-1-(9H-fluoren-2-yl)ethanone|O=C(CCl)c1ccc2c(c1)Cc1ccccc1-2|17|242.705|3.679300000000001|17.07|1|0|0.1333333333333333|2|3|2|17|0|0.4949601101654843|0.2149785963994946|2.0344433479316084|-0.3992860459997587|1|0|False|1|1
32194|2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxyphenyl)methylideneamino]acetamide|O=C(CSc1nc2ccccc2s1)NN=Cc1ccccc1O|23|343.4330000000001|3.244300000000002|74.58|6|2|0.0625|5|3|3|23|0|0.4235981077167366|0.8399794136043787|2.185312218438817|-2.317376525561522|1|0|True|1|1
32197|3,3-diphenylpropyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;chloride|COc1cc(C(=O)OCCC[NH2+]CCC(c2ccccc2)c2ccccc2)cc(OC)c1OC|34|464.58200000000016|4.044900000000003|70.60000000000001|5|1|0.3214285714285714|13|3|3|34|0|0.3053513956080878|0.7139282225872625|2.7996189260179936|-0.0606605951893588|1|0|False|1|1
32200|2-(3-methoxy-2-propoxybenzoyl)oxyethyl-dimethylazanium;chloride|CCCOc1c(OC)cccc1C(=O)OCC[NH+](C)C|20|282.36|0.7853000000000001|49.2|4|1|0.5333333333333333|8|1|1|20|0|0.7161354273029676|0.4532698632663682|2.982818732454376|-0.2655391630367399|1|0|False|1|1
32206|5,6-dichloro-1,3-benzothiazol-2-amine|Nc1nc2cc(Cl)c(Cl)cc2s1|12|219.096|3.1853|38.91|3|1|0.0|0|2|2|12|0|0.7383881969774914|0.3952275784320272|2.28218911385539|-1.9838912975306504|1|0|False|1|1
32208|1-amino-2-(hydroxymethyl)anthracene-9,10-dione|Nc1c(CO)ccc2c1C(=O)c1ccccc1C2=O|19|253.257|1.5365|80.39|4|2|0.0666666666666666|1|3|2|19|0|0.6444630210361285|0.5601355560817103|2.179619045121033|0.5805627417080421|1|0|True|1|1
32209|1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c1ccc(CO)c2O|19|254.241|1.6599000000000004|74.60000000000001|4|2|0.0666666666666666|1|3|2|19|0|0.6922023531909531|0.5622761856012389|2.088307579228436|1.0510000277509208|1|0|True|1|1
32210|N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNc1ccc(Cl)cc1[N+](=O)[O-]|18|271.74800000000005|3.001900000000001|58.41|4|1|0.5|7|1|1|18|0|0.6117416461162966|0.498987977243864|2.0597049079385403|-2.259922468922989|1|0|False|1|1
32211|2-[2-methoxycarbonyl-4-[(2-methylphenyl)carbamoyl]phenoxy]ethyl-dimethylazanium;chloride|COC(=O)c1cc(C(=O)Nc2ccccc2C)ccc1OCC[NH+](C)C|26|357.4300000000002|1.5572199999999998|69.07000000000001|4|2|0.3|7|2|2|26|0|0.7381272961816117|0.7838826678530084|2.658167951002122|-1.0378995910071154|1|0|False|1|1
32219|3,3-dichloro-2-(2,4-dichlorophenyl)oxirane-2-carboxamide|NC(=O)C1(c2ccc(Cl)cc2Cl)OC1(Cl)Cl|16|300.9559999999999|2.8356000000000003|55.620000000000005|2|1|0.2222222222222222|2|2|1|16|2|0.6743094599885977|0.3041200397382974|3.315808394297709|-0.0673238057711562|1|0|False|1|1
32220|6-hexoxy-1,3,5-triazine-2,4-diamine|CCCCCCOc1nc(N)nc(N)n1|15|211.269|0.9951|99.94|6|2|0.6666666666666666|6|1|1|15|0|0.680576135692233|0.4480066128151373|2.291414437485235|-0.5167767685302734|1|0|False|1|1
32221|6-dodecoxy-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCCOc1nc(N)nc(N)n1|21|295.431|3.3357|99.94|6|2|0.8|12|1|1|21|0|0.5735790271886105|0.3742981368549001|2.252286697355247|-0.3691262632359096|1|0|False|1|1
32224|1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine|CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1|23|326.8270000000001|4.191200000000004|15.71|3|0|0.2631578947368421|1|4|2|23|0|0.781153821054191|0.3165856620501649|2.361995341286118|-0.4118564692573868|1|0|False|1|1
32226|1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine|COc1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1O2|24|322.408|3.546400000000003|24.94|4|0|0.3|2|4|2|24|0|0.8441048170795714|0.4335180208096842|2.3428086281658427|-0.1379912588523707|1|0|False|1|1
32232|1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanone|O=C(Cn1ccnc1)c1ccc(Cl)cc1Cl|16|255.104|3.0728000000000018|34.89|3|0|0.0909090909090909|3|2|2|16|0|0.7897217408915106|0.40479799847904|2.1098592445791|-2.050040426263313|1|0|False|1|1
32234|1-(2-chlorophenyl)-2-imidazol-1-ylethanone|O=C(Cn1ccnc1)c1ccccc1Cl|15|220.659|2.4194000000000004|34.89|3|0|0.0909090909090909|3|2|2|15|0|0.7450200363099212|0.3880705910737682|1.990093762811071|-1.9925746672343327|1|0|False|1|1
32237|2-imidazol-1-yl-1-(4-methoxyphenyl)ethanone|COc1ccc(C(=O)Cn2ccnc2)cc1|16|216.24|1.7746|44.120000000000005|4|0|0.1666666666666666|4|2|2|16|0|0.731511556103751|0.4978539824814373|1.8702548298633808|-1.3252292299641752|1|0|False|1|1
32238|1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol|OC(Cn1ccnc1)c1ccc(Cl)cc1Cl|16|257.12|2.923500000000001|38.05|3|1|0.1818181818181818|3|2|2|16|2|0.9174772919042368|0.4939861293595886|2.7091377001138444|-1.4419838235179188|1|0|False|1|1
32241|2,6-di(propan-2-yl)naphthalene|CC(C)c1ccc2cc(C(C)C)ccc2c1|16|212.336|5.086600000000004|0.0|0|0|0.375|2|2|2|16|0|0.6503624331578027|0.2582634144274711|1.7299205033203613|-0.1346215293848187|0|0|False|1|1
32247|N,N-diethyl-2-(10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine|CCN(CC)CCn1nc2c3c(c(C)ccc31)Sc1ccccc1-2|24|337.4920000000001|4.818120000000004|21.06|4|0|0.35|5|4|3|24|0|0.5209162643444006|0.5452506284828796|2.697769258839516|-1.5002159348440796|1|0|False|1|1
32248|[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]methanol|CCN(CC)CCn1nc2c3c(c(CO)ccc31)Sc1ccccc1-2|25|353.49100000000004|4.002000000000003|41.290000000000006|5|1|0.35|6|4|3|25|0|0.5687490179654302|0.8090612677832623|2.7858204669458733|-1.213038646598616|1|0|False|1|1
32249|[5-chloro-14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methanol|CCN(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2|26|387.9360000000001|4.655400000000005|41.290000000000006|5|1|0.35|6|4|3|26|0|0.5222579773122772|0.8332354259237383|2.888219094453266|-1.2590062281751306|1|0|False|1|1
32251|1-(4-chlorophenyl)-2-imidazol-1-ylethanone|O=C(Cn1ccnc1)c1ccc(Cl)cc1|15|220.659|2.4194000000000004|34.89|3|0|0.0909090909090909|3|2|2|15|0|0.7450200363099212|0.3880705910737682|1.9156014551187648|-1.7673402753355338|1|0|False|1|1
32253|3-(3,5-dichlorophenyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione|CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O|17|274.10300000000007|3.255200000000002|46.61|3|0|0.2727272727272727|1|2|1|17|0|0.789205847917134|0.2721233275931466|2.477515812609786|-0.3480147304109295|1|0|False|1|1
32257|N,N'-bis(9H-fluoren-2-yl)acetohydrazide|CC(=O)N(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc2c(c1)Cc1ccccc1-2|31|402.4970000000001|6.209000000000005|32.34|2|1|0.1071428571428571|3|6|4|31|0|0.3570387634321084|0.434742049456031|2.622334472833167|-0.3800924034022162|0|0|False|1|1
32258|2-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-4,5-dihydroimidazol-1-yl]ethanol|O=[N+]([O-])c1cnc(NC2=NCCN2CCO)s1|17|257.2749999999999|0.1271|103.89|8|2|0.5|4|2|1|17|0|0.5864839272077995|0.3444248671106107|3.221642543379017|-1.6222385363775291|1|0|False|1|1
32260|[amino(anilino)methylidene]-phenylazanium;chloride|NC(Nc1ccccc1)=[NH+]c1ccccc1|16|212.276|0.8254999999999992|52.02|0|3|0.0|2|2|2|16|0|0.5098364201866282|0.2570217135706122|2.850213614464536|-0.603611090652475|1|0|False|1|1
32264|dimethyl-[2-(1-nitro-9-oxoacridin-10-yl)ethyl]azanium;chloride|C[NH+](C)CCn1c2ccccc2c(=O)c2c([N+](=O)[O-])cccc21|23|312.34900000000005|1.2074000000000005|69.58|4|1|0.2352941176470588|4|3|3|23|0|0.4470916088009927|0.7841094738703623|3.1216505902815257|-0.5552928076521565|1|0|False|1|1
32265|10-[2-(dimethylamino)ethyl]-1-nitroacridin-9-one|CN(C)CCn1c2ccccc2c(=O)c2c([N+](=O)[O-])cccc21|23|311.341|2.624500000000001|68.38|5|0|0.2352941176470588|4|3|3|23|0|0.4218190243968282|0.6954854242977957|2.264921984512295|-0.9606195498779828|1|0|False|1|1
32266|dimethyl-[3-(1-nitro-9-oxoacridin-10-yl)propyl]azanium;chloride|C[NH+](C)CCCn1c2ccccc2c(=O)c2c([N+](=O)[O-])cccc21|24|326.3760000000001|1.5975|69.58|4|1|0.2777777777777778|5|3|3|24|0|0.439748822853804|0.8216031803214425|3.109743251751212|-0.5552862538868167|1|0|False|1|1
32267|10-[3-(dimethylamino)propyl]-1-nitroacridin-9-one|CN(C)CCCn1c2ccccc2c(=O)c2c([N+](=O)[O-])cccc21|24|325.36800000000005|3.014600000000001|68.38|5|0|0.2777777777777778|5|3|3|24|0|0.41068638189211|0.7256343844779468|2.2655122528993186|-0.9431088925003585|1|0|False|1|1
32275|5-chloro-3-(4-chlorophenyl)-N-(4-fluoro-2-methylphenyl)-2-hydroxybenzamide|Cc1cc(F)ccc1NC(=O)c1cc(Cl)cc(-c2ccc(Cl)cc2)c1O|26|390.2410000000001|6.065820000000004|49.33|2|2|0.05|3|3|3|26|0|0.5707209789683455|0.5487309733711727|1.975450643309815|-1.4577253765772236|0|0|False|1|1
32281|N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide|NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1|26|362.3900000000002|-1.808099999999996|150.28|5|4|0.5625|6|3|1|26|6|0.4703300603695735|0.3286608798763031|3.498751964284464|-0.5068948929022038|1|0|False|1|1
32284|5-benzylfuran-3-carboxylic acid|O=C(O)c1coc(Cc2ccccc2)c1|15|202.20900000000003|2.568600000000001|50.44|2|1|0.0833333333333333|3|2|2|15|0|0.8316421227175679|0.4081507643942433|1.9706286465320024|0.4701651641388468|1|0|False|1|1
32293|2-(3-acetamido-2,4,6-triiodophenoxy)butanoic acid|CCC(Oc1c(I)cc(I)c(NC(C)=O)c1I)C(=O)O|20|614.9430000000001|3.700800000000002|75.63|3|2|0.3333333333333333|5|1|1|20|2|0.4964928360377475|0.490292777381715|3.3561434225238136|-0.2056241647191398|0|0|False|1|1
32294|2-[3-[acetyl(propyl)amino]-2,4,6-triiodophenoxy]acetic acid|CCCN(C(C)=O)c1c(I)cc(I)c(OCC(=O)O)c1I|21|628.9700000000001|3.726700000000002|66.84|3|1|0.3846153846153846|6|1|1|21|0|0.4881775990183927|0.4773298863621746|2.98743271134126|-0.7583901653259428|0|0|False|1|1
32295|2-[3-[acetyl(butyl)amino]-2,4,6-triiodophenoxy]acetic acid|CCCCN(C(C)=O)c1c(I)cc(I)c(OCC(=O)O)c1I|22|642.9970000000001|4.116800000000003|66.84|3|1|0.4285714285714285|7|1|1|22|0|0.4550651796538189|0.4695323838914696|2.92847375506474|-0.7357604152627634|0|0|False|1|1
32297|2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]butanoic acid|CCC(Oc1c(I)cc(I)c(N(CC)C(C)=O)c1I)C(=O)O|22|642.9970000000002|4.115200000000002|66.84|3|1|0.4285714285714285|6|1|1|22|2|0.4748073262241128|0.4705072205479064|3.5392742013854672|-0.4405117686140362|0|0|False|1|1
32298|2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]hexanoic acid|CCCCC(Oc1c(I)cc(I)c(N(C)C(C)=O)c1I)C(=O)O|23|657.0240000000001|4.505300000000003|66.84|3|1|0.4666666666666667|7|1|1|23|2|0.4393340431839528|0.4621899034057092|3.5339666900470386|-0.0751033181129478|0|0|False|1|1
32299|2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]hexanoic acid|CCCCC(Oc1c(I)cc(I)c(N(CC)C(C)=O)c1I)C(=O)O|24|671.0510000000002|4.895400000000003|66.84|3|1|0.5|8|1|1|24|2|0.4003302317737887|0.4394003575511739|3.514228182601684|-0.2379755898648249|0|0|False|1|1
32300|2-[3-[acetyl(propyl)amino]-2,4,6-triiodophenoxy]hexanoic acid|CCCCC(Oc1c(I)cc(I)c(N(CCC)C(C)=O)c1I)C(=O)O|25|685.0780000000002|5.285500000000003|66.84|3|1|0.5294117647058824|9|1|1|25|2|0.3597291468741949|0.3837341514795966|3.5109626987043923|-0.2610743371742319|0|0|False|1|1
32301|2-[3-[acetyl(butyl)amino]-2,4,6-triiodophenoxy]hexanoic acid|CCCCC(Oc1c(I)cc(I)c(N(CCCC)C(C)=O)c1I)C(=O)O|26|699.1050000000002|5.675600000000004|66.84|3|1|0.5555555555555556|10|1|1|26|2|0.3200118948544165|0.3363756623733491|3.4675285470050934|-0.2830466335982998|0|0|False|1|1
32302|2-[2,4,6-triiodo-3-[methyl(propanoyl)amino]phenoxy]butanoic acid|CCC(=O)N(C)c1c(I)cc(I)c(OC(CC)C(=O)O)c1I|22|642.9970000000002|4.115200000000002|66.84|3|1|0.4285714285714285|6|1|1|22|2|0.4748073262241128|0.4705072205479065|3.553244241871297|-0.3604926115046272|0|0|False|1|1
32303|2-[3-[ethyl(propanoyl)amino]-2,4,6-triiodophenoxy]butanoic acid|CCC(=O)N(CC)c1c(I)cc(I)c(OC(CC)C(=O)O)c1I|23|657.0240000000001|4.505300000000003|66.84|3|1|0.4666666666666667|7|1|1|23|2|0.4393340431839528|0.4621899034057092|3.516961305431653|-0.5497393429039041|0|0|False|1|1
32304|2-[3-[butanoyl(ethyl)amino]-2,4,6-triiodophenoxy]butanoic acid|CCCC(=O)N(CC)c1c(I)cc(I)c(OC(CC)C(=O)O)c1I|24|671.0510000000002|4.895400000000004|66.84|3|1|0.5|8|1|1|24|2|0.4003302317737887|0.4394003575511739|3.475889721063224|-0.5765941956825749|0|0|False|1|1
32305|2-[2,4,6-triiodo-3-[methyl(propanoyl)amino]phenoxy]hexanoic acid|CCCCC(Oc1c(I)cc(I)c(N(C)C(=O)CC)c1I)C(=O)O|24|671.0510000000002|4.895400000000003|66.84|3|1|0.5|8|1|1|24|2|0.4003302317737887|0.4394003575511739|3.5268677430412447|-0.1646246958478666|0|0|False|1|1
32306|2-[3-[ethyl(propanoyl)amino]-2,4,6-triiodophenoxy]hexanoic acid|CCCCC(Oc1c(I)cc(I)c(N(CC)C(=O)CC)c1I)C(=O)O|25|685.0780000000002|5.285500000000003|66.84|3|1|0.5294117647058824|9|1|1|25|2|0.3597291468741949|0.3837341514795966|3.500926335068029|-0.3465664053614719|0|0|False|1|1
32308|2-(diethylhydrazinylidene)-1-(4-nitrophenyl)ethanone|CCN(CC)N=CC(=O)c1ccc([N+](=O)[O-])cc1|18|249.27|2.1051|75.81|5|0|0.3333333333333333|6|1|1|18|0|0.3346470463102495|0.4326161303332066|2.6287394448302184|-1.0667716835842669|1|0|False|1|1
32309|1-phenyl-2-pyrrolidin-1-yliminoethanone|O=C(C=NN1CCCC1)c1ccccc1|15|202.25700000000003|1.9509|32.67|3|0|0.3333333333333333|3|2|1|15|0|0.5540693951171024|0.2637568718092503|2.251891160761957|-0.7958336176895399|1|0|False|1|1
32310|2-morpholin-4-ylimino-1-(4-nitrophenyl)ethanone|O=C(C=NN1CCOCC1)c1ccc([N+](=O)[O-])cc1|19|263.253|1.0954999999999997|85.04|6|0|0.3333333333333333|4|2|1|19|0|0.351191603229345|0.3884480559110431|2.472728430704004|-1.4222730320244212|1|0|False|1|1
32311|2-(4-methylpiperazin-1-yl)imino-1-(4-phenylphenyl)ethanone|CN1CCN(N=CC(=O)c2ccc(-c3ccccc3)cc2)CC1|23|307.3970000000001|2.7695000000000007|35.91|4|0|0.2631578947368421|4|3|2|23|0|0.6435167294260572|0.5273855626576558|2.173356994558219|-0.7728473034293826|1|0|False|1|1
32312|2-(diethylhydrazinylidene)-1-(4-phenylphenyl)ethanone|CCN(CC)N=CC(=O)c1ccc(-c2ccccc2)cc1|21|280.37100000000004|3.8639000000000014|32.67|3|0|0.2222222222222222|6|2|2|21|0|0.4570122690869707|0.4481084150713|2.272259774278324|-0.5336039350057046|1|0|False|1|1
32313|1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepan-4-ium;chloride|C[NH+]1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1|22|315.8680000000001|2.649800000000001|7.680000000000001|1|1|0.3684210526315789|3|3|2|22|4|0.9147684149168644|0.2395684120285148|3.618365046413983|-0.9764481480632728|1|0|False|1|1
32314|(2-hydroxy-2-phenylethyl)-(2-phenylethyl)azanium;chloride|OC(C[NH2+]CCc1ccccc1)c1ccccc1|18|242.342|1.5260999999999996|36.84|1|2|0.25|6|2|2|18|2|0.7405303568808623|0.3557617417757584|3.1182041282610555|-0.0659363826879722|1|0|False|1|1
32315|1-(4-chlorophenyl)-2-(dimethylhydrazinylidene)ethanone|CN(C)N=CC(=O)c1ccc(Cl)cc1|14|210.664|2.0701|32.67|3|0|0.2|3|1|1|14|0|0.4347844781690868|0.2663396807961063|2.307720261805498|-1.0728811092884851|1|0|False|1|1
32316|2-(dimethylhydrazinylidene)-1-(4-phenoxyphenyl)ethanone|CN(C)N=CC(=O)c1ccc(Oc2ccccc2)cc1|20|268.316|3.2090000000000014|41.900000000000006|4|0|0.125|5|2|2|20|0|0.4748153600660481|0.5410052422995849|2.0985068885088456|-0.6781449545865399|1|0|False|1|1
32317|1-(4-chlorophenyl)-2-(diethylhydrazinylidene)ethanone|CCN(CC)N=CC(=O)c1ccc(Cl)cc1|16|238.718|2.8503000000000016|32.67|3|0|0.3333333333333333|5|1|1|16|0|0.4489871079324128|0.2989569569939804|2.535389034788892|-0.91038971513455|1|0|False|1|1
32318|2-morpholin-4-ylimino-1-phenylethanone|O=C(C=NN1CCOCC1)c1ccccc1|16|218.25600000000003|1.1872999999999998|41.900000000000006|4|0|0.3333333333333333|3|2|1|16|0|0.5649704368374975|0.3268835612339711|2.315598884513636|-1.0306345718999996|1|0|False|1|1
32320|(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium;chloride|CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C|26|353.5300000000001|4.111500000000003|43.09|1|1|0.4347826086956521|8|2|2|26|0|0.7131154199141896|0.4061092768161491|2.683126564219892|0.1435087612122|1|0|False|1|1
32321|2-chloro-N-(2,6-dimethylphenyl)-N-(2-methylpropoxymethyl)acetamide|Cc1cccc(C)c1N(COCC(C)C)C(=O)CCl|19|283.799|3.505340000000002|29.54|2|0|0.5333333333333333|6|1|1|19|0|0.5905941316438941|0.2531353005946733|2.5314543733887707|-0.8368169545880667|1|0|False|1|1
32324|(2S,5R,6R)-6-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O|25|365.4110000000001|0.0237000000000004|132.96|6|4|0.4375|4|3|1|25|8|0.5530315284690744|0.3235136440493712|3.660829221514459|0.9424586963743238|1|0|False|1|1
32326|(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate|Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O|19|267.245|-1.9800000000000009|139.54000000000002|9|4|0.5|2|3|2|19|8|0.4905198676792232|0.2361727034570229|3.531309588134912|1.3138998457117157|1|0|False|1|1
32330|(2-benzoyloxy-2-phenylethyl)-diethylazanium;chloride|CC[NH+](CC)CC(OC(=O)c1ccccc1)c1ccccc1|22|298.406|2.5094000000000003|30.74|2|1|0.3157894736842105|7|2|2|22|2|0.7963109675759836|0.4331950240492781|3.264844010523697|-0.1248519222196545|1|0|False|1|1
32332|benzyl-(2-hydroxydodecyl)-(2-hydroxyethyl)-methylazanium;chloride|CCCCCCCCCCC(O)C[N+](C)(CCO)Cc1ccccc1|25|350.56700000000006|4.517200000000004|40.46|2|2|0.7272727272727273|15|1|1|25|4|0.3606298311038117|0.2623711776478199|3.2346275780311693|0.5918233977199081|1|0|False|1|1
32333|benzyl-(2-hydroxydodecyl)-(2-hydroxyethyl)-methylazanium|CCCCCCCCCCC(O)C[N+](C)(CCO)Cc1ccccc1|25|350.56700000000006|4.517200000000004|40.46|2|2|0.7272727272727273|15|1|1|25|4|0.3606298311038117|0.2623711776478199|3.2346275780311693|0.5918233977199081|1|0|False|1|1
32334|2-amino-3-(5-hydroxy-1-benzothiophen-3-yl)propanoic acid|NC(Cc1csc2ccc(O)cc12)C(=O)O|16|237.28|1.5613|83.55|4|3|0.1818181818181818|3|2|2|16|2|0.7560775239043513|0.5773211261024238|2.778940357456502|0.0655601909657688|1|0|False|1|1
32335|2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid|CC1CC(C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1|21|331.82100000000014|2.7048000000000005|74.68|3|1|0.5|3|2|1|21|4|0.9236635574100036|0.4322188609740479|2.771048599494557|-1.5910095654723335|1|0|False|1|1
32341|5,13-dichloro-2-iodonia-9-oxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene|Clc1ccc2c(c1)[I+]c1cc(Cl)ccc1O2|16|363.9890000000001|1.2274999999999998|9.23|1|0|0.0|0|3|2|16|0|0.545776254938451|0.1823123438656854|3.406398308124252|-0.3530030414583437|1|0|False|1|1
32344|5,6-dihydrobenzo[h]cinnolin-3-ylhydrazine|NNc1cc2c(nn1)-c1ccccc1CC2|16|212.256|1.5278|63.83|4|2|0.1666666666666666|1|3|2|16|0|0.5554960274076328|0.5294348656179757|2.391275480258315|-0.984905131611975|1|0|False|1|1
32345|5,6-dimethoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1H-indole|COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4OC)CC3)c2cc1OC|30|409.5300000000002|3.8668200000000033|49.96000000000001|5|1|0.4166666666666667|7|4|3|30|0|0.6420725941548016|0.8854058955644497|2.212754891414398|-0.95012175840098|1|0|True|1|1
32348|(4bS,10bS)-5-methyl-6,10b,11,12-tetrahydro-4bH-benzo[c]phenanthridine|CN1Cc2ccccc2C2CCc3ccccc3C21|19|249.357|3.903100000000003|3.24|1|0|0.3333333333333333|0|4|2|19|4|0.6841132721586048|0.2659587872413885|2.9063118896198734|0.4011022496897421|1|0|False|1|1
32354|3-N,10-bis(4-chlorophenyl)-2-N-propan-2-yl-2H-phenazine-2,3-diamine|CC(C)NC1C=C2C(=Nc3ccccc3N2c2ccc(Cl)cc2)C=C1Nc1ccc(Cl)cc1|33|475.4230000000001|7.477700000000006|39.66|4|2|0.1481481481481481|5|5|3|33|2|0.4020041275890861|0.8160372943412325|3.500698610244603|-0.583542372842406|0|1|False|1|1
32355|1-benzyl-3H-cyclohepta[d]imidazole-2,4-dione|O=c1ccccc2c1[nH]c(=O)n2Cc1ccccc1|19|252.273|1.7380999999999998|54.86|3|1|0.0666666666666666|2|3|3|19|0|0.7549075880785714|0.5405750879430541|2.0241904819860554|-0.6868203723200527|1|0|False|1|1
32357|benzenesulfonate;trimethyl-[4-[4-[4-(trimethylazaniumyl)phenyl]hexan-3-yl]phenyl]azanium|CCC(c1ccc([N+](C)(C)C)cc1)C(CC)c1ccc([N+](C)(C)C)cc1|26|354.5820000000001|5.767400000000007|0.0|0|0|0.5|7|2|2|26|4|0.5539315804993923|0.3511802456127017|3.597147618869152|0.1006699723424269|0|0|True|1|1
32360|bis[1-(2-methoxyphenyl)propan-2-yl]azanium;2-hydroxypropanoate|COc1ccccc1CC(C)[NH2+]C(C)Cc1ccccc1OC|23|314.44900000000007|2.829400000000001|35.07|2|1|0.4|8|2|2|23|4|0.8129924965901633|0.4414300014493075|3.3845341729998744|-0.1341278432681956|1|0|False|1|1
32361|1-(2-methoxyphenyl)-N-[1-(2-methoxyphenyl)propan-2-yl]propan-2-amine|COc1ccccc1CC(C)NC(C)Cc1ccccc1OC|23|313.4410000000001|3.8556000000000026|30.49|3|1|0.4|8|2|2|23|4|0.8026370729476283|0.5252244034476584|2.652679735130052|-0.3306395520804565|1|0|False|1|1
32363|2-chlorophenanthrene|Clc1ccc2c(ccc3ccccc32)c1|15|212.679|4.6464000000000025|0.0|0|0|0.0|0|3|3|15|0|0.476239910717608|0.2534998039984939|1.505507943978742|-0.6962940740084267|1|0|False|1|1
32370|4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one|COc1ccc(C(=O)C=Cc2c(C)n(C)n(-c3ccccc3)c2=O)cc1|26|348.40200000000004|3.389120000000002|53.23|5|0|0.1428571428571428|5|3|3|26|0|0.5245431326946495|0.7122402133641569|2.1894960858809416|-0.7232906696603768|1|0|False|1|1
32371|1,5-dimethyl-4-[3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one|Cc1c(C=CC(=O)c2ccc(Sc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C|31|426.54100000000017|5.531720000000005|44.0|5|0|0.0769230769230769|6|4|4|31|0|0.300676081713667|0.6448480016063962|2.382802234285199|-0.860050042598897|0|1|False|1|1
32372|1,5-dimethyl-4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one|Cc1ccc(C(=O)C=Cc2c(C)n(C)n(-c3ccccc3)c2=O)cc1|25|332.4030000000001|3.6889400000000014|44.0|4|0|0.1428571428571428|4|3|3|25|0|0.5401354054345593|0.6304029118301767|2.191400027385434|-0.8404443374074719|1|0|False|1|1
32373|1,5-dimethyl-4-(2-methyl-3-oxo-3-phenylprop-1-enyl)-2-phenylpyrazol-3-one|CC(=Cc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)c1ccccc1|25|332.4030000000001|3.7706200000000014|44.0|4|0|0.1428571428571428|4|3|3|25|0|0.539086525533618|0.6305854226630494|2.3575044229898285|-0.6079277705539919|1|0|False|1|1
32374|1,5-dimethyl-4-(3-oxo-2-phenylbut-1-enyl)-2-phenylpyrazol-3-one|CC(=O)C(=Cc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1|25|332.403|3.614020000000002|44.0|4|0|0.1428571428571428|4|3|3|25|0|0.6851007083542611|0.6302190172924109|2.367436071341478|-0.6162351126249519|1|0|False|1|1
32375|4-[3-(4-aminophenyl)-3-oxopropyl]-1,5-dimethyl-2-phenylpyrazol-3-one|Cc1c(CCC(=O)c2ccc(N)cc2)c(=O)n(-c2ccccc2)n1C|25|335.40700000000004|2.8821200000000013|70.02000000000001|5|1|0.2|5|3|3|25|0|0.5756034958975134|0.8748965245428151|2.19305365375906|-0.82077081411594|1|0|False|1|1
32376|4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one|Cc1c(C=CC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C|25|352.8210000000001|4.033920000000004|44.0|4|0|0.1|4|3|3|25|0|0.5252371918751363|0.6432439829025222|2.2053549724403787|-0.962469461069432|1|0|False|1|1
32377|1,5-dimethyl-4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one|Cc1c(C=CC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C|27|363.3730000000001|3.2887200000000014|87.14000000000001|6|0|0.1|5|3|3|27|0|0.301161140626649|0.7042080645170522|2.3297401156841744|-1.0628663477444371|1|0|False|1|1
32380|1-(4-fluorophenyl)-4-(10-methoxy-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl)butan-1-one|COc1cccc2c1c1c(n2C)CCN(CCCC(=O)c2ccc(F)cc2)CC1|29|394.49000000000007|4.389700000000004|34.47|4|0|0.375|6|4|3|29|0|0.5817803655210971|0.6468917156049556|2.368794485932717|-0.8381807076198792|1|0|False|1|1
32384|2-(1H-indol-2-ylsulfanyl)-N,N-dimethylethanamine|CN(C)CCSc1cc2ccccc2[nH]1|15|220.34100000000004|2.821600000000001|19.03|2|1|0.3333333333333333|4|2|2|15|0|0.7989903078477023|0.3480285579495916|2.480389290539158|-0.8837337805895066|1|0|False|1|1
32385|9-(chloromethyl)anthracene|ClCc1c2ccccc2cc2ccccc12|16|226.706|4.731800000000002|0.0|0|0|0.0666666666666666|1|3|3|16|0|0.4156736752261987|0.2682599080432147|1.828888900880248|-0.2374787890635249|1|0|False|1|1
32387|5-phenylisoquinolin-2-ium;chloride|c1ccc(-c2cccc3c[nH+]ccc23)cc1|16|206.268|3.320900000000001|14.14|0|0|0.0|1|3|3|16|0|0.5796215930245936|0.1830849912957849|2.8644696291944864|-0.0380751623802125|1|0|False|1|1
32388|5-phenylisoquinoline|c1ccc(-c2cccc3cnccc23)cc1|16|205.26|3.9018000000000015|12.89|1|0|0.0|1|3|3|16|0|0.5867415859352082|0.1994889614777859|1.5753811676560243|-0.5792964305842125|1|0|False|1|1
32389|2-methyl-5-phenylisoquinolin-2-ium;iodide|C[n+]1ccc2c(-c3ccccc3)cccc2c1|17|220.295|3.331300000000001|3.88|0|0|0.0625|1|3|3|17|0|0.5537590301271159|0.2656757175343839|2.096614274148248|0.1628678715967529|1|0|False|1|1
32390|2-methyl-5-phenylisoquinolin-2-ium|C[n+]1ccc2c(-c3ccccc3)cccc2c1|17|220.295|3.331300000000001|3.88|0|0|0.0625|1|3|3|17|0|0.5537590301271159|0.2656757175343839|2.096614274148248|0.1628678715967529|1|0|False|1|1
32391|1-methyl-7-phenylisoquinolin-2-ium;chloride|Cc1[nH+]ccc2ccc(-c3ccccc3)cc12|17|220.295|3.6293200000000017|14.14|0|0|0.0625|1|3|3|17|0|0.5943251391103531|0.1859755732925907|2.796404427994404|-0.1673742757453058|1|0|False|1|1
32392|1-methyl-7-phenylisoquinoline|Cc1nccc2ccc(-c3ccccc3)cc12|17|219.287|4.210220000000002|12.89|1|0|0.0625|1|3|3|17|0|0.5970858488597685|0.2024751664941614|1.711943197225171|-0.3328500077069529|1|0|False|1|1
32393|5-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|c1ccc(-c2cccc3c2CC[NH2+]C3)cc1|16|210.29999999999995|1.9731|16.61|0|1|0.2|1|3|2|16|0|0.7408749454299544|0.2035410440480163|2.99647828304064|-0.1241888353873187|1|0|False|1|1
32394|5-phenyl-1,2,3,4-tetrahydroisoquinoline|c1ccc(-c2cccc3c2CCNC3)cc1|16|209.292|2.9993000000000007|12.03|1|1|0.2|1|3|2|16|0|0.7609799183447132|0.2128880201958135|1.9176667445791007|-0.0762782782281937|1|0|False|1|1
32395|6-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|c1ccc(-c2ccc3c(c2)CC[NH2+]C3)cc1|16|210.29999999999995|1.9731|16.61|0|1|0.2|1|3|2|16|0|0.7408749454299544|0.2035410440480163|2.936432129194486|-0.2563345901641312|1|0|False|1|1
32396|6-phenyl-1,2,3,4-tetrahydroisoquinoline|c1ccc(-c2ccc3c(c2)CCNC3)cc1|16|209.292|2.9993000000000007|12.03|1|1|0.2|1|3|2|16|0|0.7609799183447132|0.2128880201958135|1.8335657830406389|-0.1044259437560062|1|0|False|1|1
32397|1-methyl-6-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CC1[NH2+]CCc2cc(-c3ccccc3)ccc21|17|224.32700000000003|2.5341000000000005|16.61|0|1|0.25|1|3|2|17|2|0.7663327608808792|0.2080434846048767|3.336182883529145|0.0032565663084176|1|0|False|1|1
32398|1-methyl-6-phenyl-1,2,3,4-tetrahydroisoquinoline|CC1NCCc2cc(-c3ccccc3)ccc21|17|223.319|3.5603000000000025|12.03|1|1|0.25|1|3|2|17|2|0.7791224116779716|0.2166669832868439|2.479249960452222|0.4893768794853001|1|0|False|1|1
32399|7-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|c1ccc(-c2ccc3c(c2)C[NH2+]CC3)cc1|16|210.29999999999995|1.9731|16.61|0|1|0.2|1|3|2|16|0|0.7408749454299544|0.2035410440480163|2.932612898425255|-0.2767689579788188|1|0|False|1|1
32400|7-phenyl-1,2,3,4-tetrahydroisoquinoline|c1ccc(-c2ccc3c(c2)CNCC3)cc1|16|209.292|2.9993000000000007|12.03|1|1|0.2|1|3|2|16|0|0.7609799183447132|0.2128880201958135|1.8367013599637168|-0.1801862655221937|1|0|False|1|1
32401|1-methyl-7-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CC1[NH2+]CCc2ccc(-c3ccccc3)cc21|17|224.327|2.5341000000000005|16.61|0|1|0.25|1|3|2|17|2|0.7663327608808792|0.2080434846048767|3.348810575836838|-0.0378655886182293|1|0|False|1|1
32402|1-methyl-7-phenyl-1,2,3,4-tetrahydroisoquinoline|CC1NCCc2ccc(-c3ccccc3)cc21|17|223.319|3.5603000000000025|12.03|1|1|0.25|1|3|2|17|2|0.7791224116779716|0.2166669832868439|2.448331498913761|0.553707455563359|1|0|False|1|1
32403|1-methyl-7-phenyl-3,4-dihydroisoquinolin-2-ium;chloride|CC1=[NH+]CCc2ccc(-c3ccccc3)cc21|17|222.311|1.7993|13.97|0|1|0.1875|1|3|2|17|0|0.7560893677051486|0.1979649163752264|2.890652427994404|-0.1549438691374058|1|0|False|1|1
32404|1-methyl-7-phenyl-3,4-dihydroisoquinoline|CC1=NCCc2ccc(-c3ccccc3)cc21|17|221.303|3.718700000000002|12.36|1|0|0.1875|1|3|2|17|0|0.6956373495703886|0.1825673408232767|2.093271812609787|0.1397058545076529|1|0|False|1|1
32405|5-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide;chloride|N=C(N)[NH+]1CCc2c(cccc2-c2ccccc2)C1|19|252.341|1.18807|54.31|1|3|0.1875|1|3|2|19|2|0.5180558805725055|0.2822968769976725|3.689700266192128|0.0065974765780737|1|0|False|1|1
32406|5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide|N=C(N)N1CCc2c(cccc2-c2ccccc2)C1|19|251.333|2.60517|53.11000000000001|1|2|0.1875|1|3|2|19|0|0.6043866835881818|0.3170311433690667|2.069271041426616|-0.4576063810981369|1|0|False|1|1
32407|2-methyl-5-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;iodide|C[NH+]1CCc2c(cccc2-c2ccccc2)C1|17|224.327|1.9244|4.44|0|1|0.25|1|3|2|17|2|0.7546655924976463|0.2851403643595613|3.529358883529145|-0.0646064772654647|1|0|False|1|1
32408|2-methyl-5-phenyl-3,4-dihydro-1H-isoquinoline|CN1CCc2c(cccc2-c2ccccc2)C1|17|223.319|3.3415000000000017|3.24|1|0|0.25|1|3|2|17|0|0.7163936832110539|0.2692567703586996|1.821754274148251|-0.2880198448501118|1|0|False|1|1
32409|2,3-dimethyl-7-phenylisoquinolin-2-ium;iodide|Cc1cc2ccc(-c3ccccc3)cc2c[n+]1C|18|234.322|3.639720000000003|3.88|0|0|0.1176470588235294|1|3|3|18|0|0.5659261455537447|0.2699854209357252|2.254328739601384|0.1825498356605888|1|0|False|1|1
32410|2,3-dimethyl-7-phenylisoquinolin-2-ium|Cc1cc2ccc(-c3ccccc3)cc2c[n+]1C|18|234.322|3.639720000000003|3.88|0|0|0.1176470588235294|1|3|3|18|0|0.5659261455537447|0.2699854209357252|2.254328739601384|0.1825498356605888|1|0|False|1|1
32411|1-methyl-8-phenyl-3,4-dihydroisoquinoline|CC1=NCCc2cccc(-c3ccccc3)c21|17|221.303|3.718700000000002|12.36|1|0|0.1875|1|3|2|17|0|0.6956373495703886|0.1825673408232767|2.1890373510713257|0.3324845004290647|1|0|False|1|1
32416|dipotassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide|O=C([O-])C1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2NC1=O|24|324.27200000000005|0.5027999999999992|124.73|6|1|0.0625|3|3|2|24|2|0.4998892735112922|0.6040230511248945|3.182462625770457|-0.5987168471928833|1|0|False|1|1
32417|2-(2-methylphenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Cc1ccccc1Sc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|22|437.994|5.984620000000001|38.67|4|0|0.25|2|2|2|22|0|0.5410908321094268|0.526042628912626|3.0277809843054007|-0.8664207710301771|0|0|False|1|1
32418|2-(3-methylphenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Cc1cccc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1|22|437.9940000000001|5.984620000000001|38.67|4|0|0.25|2|2|2|22|0|0.5410908321094268|0.526042628912626|3.0471350912154405|-0.9484650522380408|0|0|False|1|1
32419|2-(4-methylphenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Cc1ccc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|22|437.994|5.984620000000001|38.67|4|0|0.25|2|2|2|22|0|0.5410908321094268|0.526042628912626|2.9748699021672|-0.8889071600067227|0|0|False|1|1
32420|2-(2-methoxyphenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|COc1ccccc1Sc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|23|453.993|5.684800000000001|47.900000000000006|5|0|0.25|3|2|2|23|0|0.5589061621948633|0.6271135419332923|3.0007472171425675|-0.6876960356382434|0|0|False|1|1
32421|2-(4-methoxyphenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|COc1ccc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|23|453.993|5.684800000000001|47.900000000000006|5|0|0.25|3|2|2|23|0|0.5589061621948633|0.6271135419332923|2.924356646422966|-0.7412614019384737|0|0|False|1|1
32422|2-(2-ethoxyphenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCOc1ccccc1Sc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|24|468.02|6.074900000000001|47.900000000000006|5|0|0.3076923076923077|4|2|2|24|0|0.5101186189638391|0.6625325224027454|3.01191777440422|-0.8196242910991082|0|0|False|1|1
32423|2-(4-ethoxyphenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCOc1ccc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|24|468.02|6.074900000000002|47.900000000000006|5|0|0.3076923076923077|4|2|2|24|0|0.5101186189638391|0.6625325224027454|2.926727715232623|-0.9575344701992042|0|0|False|1|1
32424|2-(2-chlorophenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1ccccc1Sc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|22|458.412|6.329599999999999|38.67|4|0|0.1818181818181818|2|2|2|22|0|0.4933060031621509|0.5288736229620621|3.0452811146834966|-0.990065823220868|0|0|False|1|1
32425|2-(3-chlorophenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1cccc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1|22|458.412|6.3296|38.67|4|0|0.1818181818181818|2|2|2|22|0|0.4933060031621508|0.5288736229620621|3.062506668790408|-1.001448033799732|0|0|False|1|1
32426|2-(4-chlorophenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1ccc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|22|458.412|6.329600000000001|38.67|4|0|0.1818181818181818|2|2|2|22|0|0.4933060031621508|0.5288736229620621|2.9914266166391705|-0.971611326592732|0|0|False|1|1
32427|2-(2,4-dichlorophenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1ccc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Cl)c1|23|492.857|6.9830000000000005|38.67|4|0|0.1818181818181818|2|2|2|23|0|0.423764281234574|0.5282266890522045|3.1119417906283102|-0.9883680257451783|0|0|False|1|1
32428|2-(3,4-dichlorophenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1ccc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl|23|492.857|6.9830000000000005|38.67|4|0|0.1818181818181818|2|2|2|23|0|0.423764281234574|0.5282266890522045|3.0973715510318414|-1.0121673507855264|0|0|False|1|1
32429|2,4-bis(trichloromethyl)-6-(2,4,5-trichlorophenyl)sulfanyl-1,3,5-triazine|Clc1cc(Cl)c(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl|24|527.302|7.636399999999999|38.67|4|0|0.1818181818181818|2|2|2|24|0|0.2974443220998586|0.5202103497917244|3.238958078715294|-0.7262604819297124|0|0|False|1|1
32430|2-(3-bromophenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(Sc2cccc(Br)c2)nc(C(Cl)(Cl)Cl)n1|22|502.863|6.4387|38.67|4|0|0.1818181818181818|2|2|2|22|0|0.4430741861216878|0.5314205007610219|3.120749693562246|-0.8686163799751864|0|0|False|1|1
32431|2-(4-chloro-3-methylphenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Cc1cc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1Cl|23|472.439|6.638020000000001|38.67|4|0|0.25|2|2|2|23|0|0.4596982009723501|0.5292540575289281|3.108405346744325|-1.096976091359474|0|0|False|1|1
32432|2-(4-nitrophenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|O=[N+]([O-])c1ccc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|24|468.964|5.5844000000000005|81.81|6|0|0.1818181818181818|3|2|2|24|0|0.3317840520252226|0.6337390055462585|3.0569981886054016|-1.127238564804042|0|0|False|1|1
32433|2-(4-chloro-3-nitrophenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|O=[N+]([O-])c1cc(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1Cl|25|503.409|6.2378|81.81|6|0|0.1818181818181818|3|2|2|25|0|0.2803559472818346|0.6335220716105274|3.188398089323496|-1.2508195777433602|0|0|False|1|1
32434|2-(2-methoxy-4-nitrophenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|COc1cc([N+](=O)[O-])ccc1Sc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|26|498.99|5.593000000000001|91.04|7|0|0.25|4|2|2|26|0|0.3078641306582759|0.5896961393055205|3.149139857356637|-1.013471535707943|0|0|False|1|1
32436|1,3,4-trichlorodibenzofuran|Clc1cc(Cl)c2c(oc3ccccc32)c1Cl|16|271.53|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.4888114201320198|0.2057270822536333|2.30632078304064|-0.0848456934060562|0|0|False|1|1
32437|1,3-dichlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1ccccc12|15|237.085|4.892800000000002|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815058|0.1985149580615413|2.045027573186744|-0.3667946034543267|1|0|False|1|1
32439|2-(1,1,2-trichloroethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|ClCC(Cl)(Cl)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|447.191|5.3942000000000005|38.67|3|0|0.5714285714285714|2|1|1|19|0|0.5709194614408853|0.3224477309017336|3.7949100980297104|-0.2129730131259421|0|0|False|1|1
32441|2-nonyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCCCCCCc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|23|442.045|6.818100000000004|38.67|3|0|0.7857142857142857|8|1|1|23|0|0.3278892753707309|0.3622291552274617|2.926755157589218|-0.2687207724044217|0|0|False|1|1
32442|2-pentyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCCc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|385.937|5.2577000000000025|38.67|3|0|0.7|4|1|1|19|0|0.5239080985760304|0.3543647663849147|3.074997251216824|-0.3814206553064053|0|0|False|1|1
32443|2-(2-methylpropyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|CC(C)Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|371.9099999999999|4.723500000000002|38.67|3|0|0.6666666666666666|2|1|1|18|0|0.7056163343529741|0.3078090471037046|3.237184656761145|-0.4384443721671778|1|0|False|1|1
32444|2-butyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|371.9099999999999|4.867600000000002|38.67|3|0|0.6666666666666666|3|1|1|18|0|0.7114325111117581|0.3324550317451903|3.1410746731277577|-0.533756887843261|1|0|False|1|1
32445|2-propan-2-yl-4,6-bis(trichloromethyl)-1,3,5-triazine|CC(C)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|357.883|4.648400000000001|38.67|3|0|0.625|1|1|1|17|0|0.6866068023833486|0.2831472840325481|3.281097351071325|-0.5540306216134941|1|0|False|1|1
32446|2-propyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|357.883|4.477500000000002|38.67|3|0|0.625|2|1|1|17|0|0.7324468019214073|0.3039942245515165|3.212546302120277|-0.612177697933453|1|0|False|1|1
32447|2-naphthalen-2-yl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(-c2ccc3ccccc3c2)nc(C(Cl)(Cl)Cl)n1|24|441.9600000000001|6.345200000000003|38.67|3|0|0.1333333333333333|1|3|3|24|0|0.4130768844856826|0.4634877530667091|2.7054999368571515|-0.5883640750463999|0|0|False|1|1
32448|2-naphthalen-1-yl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(-c2cccc3ccccc23)nc(C(Cl)(Cl)Cl)n1|24|441.9600000000001|6.345200000000003|38.67|3|0|0.1333333333333333|1|3|3|24|0|0.4130768844856826|0.4634877530667091|2.718601335458549|-0.5183987384696833|0|0|False|1|1
32449|2-(4-bromophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(-c2ccc(Br)cc2)nc(C(Cl)(Cl)Cl)n1|21|470.796|5.954500000000001|38.67|3|0|0.1818181818181818|1|2|2|21|0|0.4831072715392591|0.4264103061697185|2.83107438966294|-0.7834219382090521|0|0|False|1|1
32450|2,4-bis(trichloromethyl)-6-(2,4,5-trichlorophenyl)-1,3,5-triazine|Clc1cc(Cl)c(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl|23|495.235|7.1522|38.67|3|0|0.1818181818181818|1|2|2|23|0|0.3116780220792416|0.422532099216326|3.0452159268199885|-0.6315074816229129|0|0|False|1|1
32451|2-(2,4-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Cl)c1|22|460.79|6.4988|38.67|3|0|0.1818181818181818|1|2|2|22|0|0.4559811830501842|0.4237529710145598|2.9035029327835744|-0.896872518173459|0|0|False|1|1
32452|2-(3-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1cccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1|21|426.345|5.845400000000001|38.67|3|0|0.1818181818181818|1|2|2|21|0|0.5376509464042464|0.4196115510188433|2.828750213838763|-1.0094478608130049|0|0|False|1|1
32453|2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1ccccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|21|426.345|5.845400000000001|38.67|3|0|0.1818181818181818|1|2|2|21|0|0.5376509464042464|0.4196115510188433|2.830016147904697|-0.7929098795056239|0|0|False|1|1
32454|2-propan-2-ylsulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CC(C)Sc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|389.95|5.025500000000001|38.67|4|0|0.625|2|1|1|18|0|0.5251342915316093|0.3626505465358795|3.358738837363153|-0.8043317700227333|0|0|False|1|1
32455|2-(2-methylpropylsulfanyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|CC(C)CSc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|403.977|5.273100000000002|38.67|4|0|0.6666666666666666|3|1|1|19|0|0.5084330263100143|0.3955288269777477|3.315431361106935|-0.7648716414322211|0|0|False|1|1
32456|2-pentylsulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCCSc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|20|418.0040000000001|5.807300000000002|38.67|4|0|0.7|5|1|1|20|0|0.3440840153243487|0.4304798243513255|3.1202345181780853|-0.7426496663043349|0|0|False|1|1
32457|2-hexylsulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCCCSc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|21|432.031|6.197400000000003|38.67|4|0|0.7272727272727273|6|1|1|21|0|0.3051768927049229|0.436526182514895|3.0750782358167843|-0.6565037447888905|0|0|False|1|1
32458|2-dodecylsulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCCCCCCCCCSc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|27|516.1929999999999|8.538|38.67|4|0|0.8235294117647058|12|1|1|27|0|0.1586457915807017|0.3140419048005425|2.9354461281581887|-0.5106140237246927|0|0|False|1|1
32459|2-[(4-chlorophenyl)methylsulfanyl]-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1ccc(CSc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|23|472.439|6.470700000000001|38.67|4|0|0.25|3|2|2|23|0|0.3791780609422189|0.5725597486932048|2.864920914413039|-1.1334355200558743|0|0|False|1|1
32460|2-[(4-nitrophenyl)methylsulfanyl]-4,6-bis(trichloromethyl)-1,3,5-triazine|O=[N+]([O-])c1ccc(CSc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|25|482.991|5.725500000000001|81.81|6|0|0.25|4|2|2|25|0|0.239527832513118|0.6692926855944841|2.942333899781694|-1.2698917332616804|0|0|False|1|1
32462|2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-dibenzofuran-1-one|O=C1c2c(oc3ccccc23)CCC1CN1CCCCC1|21|283.371|3.663800000000002|33.45|3|0|0.5|2|4|2|21|2|0.8429868641322457|0.3840209011058336|2.839273986636888|-0.1248448482699|1|0|False|1|1
32466|diaminomethylidene-(4-ethoxycarbonylphenyl)azanium;chloride|CCOC(=O)c1ccc([NH+]=C(N)N)cc1|15|208.241|-1.151199999999998|92.31|2|3|0.2|3|1|1|15|0|0.3320268763535846|0.2603018934498154|3.1703811488226776|-0.3139992087287733|1|0|False|1|1
32470|2-propylsulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCSc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|389.95|5.027100000000002|38.67|4|0|0.625|3|1|1|18|0|0.5366123192305774|0.3916896126741478|3.2725483228822583|-0.8858498318596498|0|0|False|1|1
32471|2-butylsulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCSc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|403.977|5.417200000000002|38.67|4|0|0.6666666666666666|4|1|1|19|0|0.3820703057323411|0.416844872186229|3.1848166358322088|-0.8505700683137737|0|0|False|1|1
32472|2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|20|391.9|5.192000000000002|38.67|3|0|0.1818181818181818|1|2|2|20|0|0.6275437105915239|0.4112573123275209|2.7170491287247707|-0.7078123231826049|0|0|False|1|1
32473|2-[4-(2,2-dichloroacetyl)anilino]-2-ethoxy-1-(4-nitrophenyl)ethanone|CCOC(Nc1ccc(C(=O)C(Cl)Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1|27|411.24100000000016|4.238600000000004|98.54|6|1|0.2222222222222222|9|2|2|27|2|0.2179556962319464|0.6749615700476722|3.01830637163472|-0.6353704715549184|1|0|False|1|1
32475|6-phenyl-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione|O=C1C2=C(SCCS2)C(=O)N1c1ccccc1|17|263.343|2.2514000000000003|37.38|4|0|0.1666666666666666|1|3|1|17|0|0.7283127548331763|0.2925070624863402|2.547197508057197|-1.0401955936095293|1|0|False|1|1
32476|6-(4-hydroxyphenyl)-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione|O=C1C2=C(SCCS2)C(=O)N1c1ccc(O)cc1|18|279.342|1.957|57.61|5|1|0.1666666666666666|1|3|1|18|0|0.7963482343315347|0.4076469646687536|2.6962561499738147|-0.6110339978371666|1|0|False|1|1
32481|9-[2-(diethylamino)ethyl]-2-methyl-3,4-dihydro-2H-carbazol-1-one|CCN(CC)CCn1c2c(c3ccccc31)CCC(C)C2=O|22|298.43000000000006|3.748100000000002|25.24|3|0|0.5263157894736842|5|3|2|22|2|0.8397533948290999|0.4262465091881429|2.968699629098671|-0.4900145037658182|1|0|True|1|1
32486|N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]formamide|O=CNc1nc(-c2ccc([N+](=O)[O-])o2)cs1|16|239.212|1.8796|98.27|6|1|0.0|4|2|2|16|0|0.4985767822462024|0.634934535331867|2.738428475348332|-1.9411498240753309|1|0|False|1|1
32487|N-(4-acetylphenyl)-2,2,2-trifluoroacetamide|CC(=O)c1ccc(NC(=O)C(F)(F)F)cc1|16|231.173|2.390000000000001|46.17|2|1|0.2|2|1|1|16|0|0.7940991797362079|0.2689898297518616|1.7605759478758038|-1.2869051176561253|1|0|False|1|1
32488|2-morpholin-4-ylethoxy(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)azanium;chloride|c1ccc2c(=[NH+]OCCN3CCOCC3)c3ccccc3ccc2c1|25|335.427|1.2381000000000004|35.67|3|1|0.2857142857142857|4|4|3|25|0|0.5755643619686779|0.5973211889804522|2.7981515438689506|-0.7186205179918559|1|0|False|1|1
32489|N-(2-morpholin-4-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-imine|c1ccc2c(=NOCCN3CCOCC3)c3ccccc3ccc2c1|25|334.419|3.157500000000001|34.06|4|0|0.2857142857142857|4|4|3|25|0|0.5428510889989349|0.5899579626559223|2.301264774638181|-0.725681879978176|1|0|False|1|1
32499|2-oxo-2-[4-(2-phenylethyl)phenyl]acetaldehyde|O=CC(=O)c1ccc(CCc2ccccc2)cc1|18|238.286|2.853400000000001|34.14|2|0|0.125|5|2|2|18|0|0.4557649688727472|0.3482681765136735|1.6915864319090748|-0.0137465380380222|1|0|False|1|1
32503|2-(2-methoxyphenyl)-1,3-dithiane|COc1ccccc1C1SCCCS1|14|226.366|3.563900000000002|9.23|3|0|0.4545454545454545|2|2|1|14|0|0.7627965773141291|0.189780004202114|2.321976645729661|-0.6479783792517644|1|0|False|1|1
32504|2-(4-methoxyphenyl)-1,3-dithiane|COc1ccc(C2SCCCS2)cc1|14|226.366|3.563900000000002|9.23|3|0|0.4545454545454545|2|2|1|14|0|0.7627965773141291|0.189780004202114|2.2354550697446705|-0.8303426304265|1|0|False|1|1
32505|2-(2-methoxyphenyl)-1,3-dithiolane|COc1ccccc1C1SCCS1|13|212.339|3.1738000000000017|9.23|3|0|0.4|2|2|1|13|0|0.7449309931267327|0.1866779463857125|2.2935029079035623|-0.6076019821835077|1|0|False|1|1
32513|N,N-dimethyl-4-[(4-propan-2-ylphenyl)diazenyl]aniline|CC(C)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1|20|267.376|5.291400000000006|27.96|3|0|0.2941176470588235|4|2|2|20|0|0.6914391014724646|0.412249661838605|2.1480344767101194|-0.8866219700310299|0|0|True|1|1
32514|4-[(4-butylphenyl)diazenyl]-N,N-dimethylaniline|CCCCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1|21|281.403|5.5106000000000055|27.96|3|0|0.3333333333333333|6|2|2|21|0|0.6414185024006014|0.4323949140367164|2.1110905435090928|-0.7196547199291095|0|0|True|1|1
32515|4-[(4-tert-butylphenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc(C(C)(C)C)cc2)cc1|21|281.403|5.465500000000005|27.96|3|0|0.3333333333333333|3|2|2|21|0|0.6858836420957911|0.3969273053449863|2.1973144427133366|-1.0640059714807095|0|0|True|1|1
32516|N-[4-chloro-2-[[methyl-(2-morpholin-4-ium-4-yl-2-oxoethyl)amino]methyl]phenyl]benzamide;chloride|CN(CC(=O)[NH+]1CCOCC1)Cc1cc(Cl)ccc1NC(=O)c1ccccc1|28|402.902|1.4657999999999995|63.080000000000005|4|2|0.3333333333333333|6|3|2|28|0|0.7676598818833703|0.8036753156537716|3.1307915831242017|-1.5171388601882574|1|0|False|1|1
32517|N-[4-chloro-2-[[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]methyl]phenyl]benzamide|CN(CC(=O)N1CCOCC1)Cc1cc(Cl)ccc1NC(=O)c1ccccc1|28|401.89400000000006|2.882900000000001|61.88|4|1|0.3333333333333333|6|3|2|28|0|0.8080546395883952|0.8062969681010954|2.0608404292780467|-2.0983437200821853|1|0|False|1|1
32522|4-methoxy-9-methyl-9-azoniatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol;chloride|COc1ccc2c(c1O)-c1ccccc1CC[NH+](C)C2|20|270.35200000000003|1.6385999999999994|33.9|2|2|0.2941176470588235|1|3|2|20|2|0.8258064395888257|0.3413790818120006|3.687870688173144|0.61013101234997|1|0|False|1|1
32523|4-methoxy-9-methyl-9-azatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol|COc1ccc2c(c1O)-c1ccccc1CCN(C)C2|20|269.344|3.0557000000000007|32.7|3|1|0.2941176470588235|1|3|2|20|0|0.8633564320710982|0.4163385744248387|2.14089312332666|0.4374402082589701|1|0|False|1|1
32532|1,7,7-trimethyl-N-[(4-nitrophenyl)methyl]bicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCc1ccc([N+](=O)[O-])cc1)C2|21|288.391|3.899200000000002|55.17|3|1|0.6470588235294118|4|3|1|21|6|0.67501163168345|0.4212510466821378|3.937900412041879|-0.0148471177658952|1|0|False|1|1
32534|1,7,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCc1ccc(C(F)(F)F)cc1)C2|22|311.391|5.009800000000005|12.03|1|1|0.6666666666666666|3|3|1|22|6|0.8271505554341936|0.1959890226263987|3.946940467098852|0.0327654852356864|0|0|False|1|1
32536|N-[(2,4-dimethylphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine|Cc1ccc(CNC2CC3CCC2(C)C3(C)C)c(C)c1|20|271.448|4.607840000000005|12.03|1|1|0.6842105263157895|3|3|1|20|6|0.8463735048587638|0.1877664574563942|3.9570383598489887|0.16187148352913|1|0|False|1|1
32538|N-[(3-chloro-4-fluorophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCc1ccc(F)c(Cl)c1)C2|20|295.82900000000006|4.7835000000000045|12.03|1|1|0.6470588235294118|3|3|1|20|6|0.8457133975132941|0.192700098430557|3.978469688520317|-0.283245963060745|1|0|False|1|1
32540|N-[(2,4-dichlorophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCc1ccc(Cl)cc1Cl)C2|20|312.2840000000001|5.297800000000005|12.03|1|1|0.6470588235294118|3|3|1|20|6|0.7985597612485859|0.1959087796768791|3.978263254953883|-0.08918744810912|0|0|False|1|1
32542|1,7,7-trimethyl-N-[(4-phenylphenyl)methyl]bicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCc1ccc(-c3ccccc3)cc1)C2|24|319.4920000000001|5.658000000000006|12.03|1|1|0.4782608695652174|4|4|2|24|6|0.7666583589497751|0.293875345446359|3.684582756711479|0.3227933414189626|0|0|False|1|1
32544|1,7,7-trimethyl-N-(2-phenylethyl)bicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCCc1ccccc1)C2|19|257.421|4.033500000000003|12.03|1|1|0.6666666666666666|4|3|1|19|6|0.8583291705675841|0.1947912855852377|3.7824845149750734|0.5577624943548263|1|0|False|1|1
32546|N-[2-(4-fluorophenyl)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCCc1ccc(F)cc1)C2|20|275.411|4.172600000000004|12.03|1|1|0.6666666666666666|4|3|1|20|6|0.8692294094365138|0.1986954395909082|3.8569181250837534|0.1531227307989849|1|0|False|1|1
32550|N-[3-(4-fluorophenyl)propyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCCCc1ccc(F)cc1)C2|21|289.438|4.562700000000004|12.03|1|1|0.6842105263157895|5|3|1|21|6|0.7833872674498517|0.2068440546428913|3.872037470891853|0.2135595406825571|1|0|False|1|1
32554|1,7,7-trimethyl-N,N-bis[(4-phenylphenyl)methyl]bicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(N(Cc1ccc(-c3ccccc3)cc1)Cc1ccc(-c3ccccc3)cc1)C2|37|485.7150000000002|9.2376|3.24|1|0|0.3333333333333333|7|6|4|37|6|0.2520478238682211|0.3829842445283538|3.979617131454871|0.1421018727955161|0|0|False|1|1
32559|2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide|O=C(CN1CCN(CCO)CC1)NN=Cc1ccc([N+](=O)[O-])o1|23|325.3250000000001|-0.7521999999999978|124.45|8|2|0.5384615384615384|7|2|1|23|0|0.3836678319021361|0.35723935442543|2.440405808476793|-2.2091012199290008|1|0|False|1|1
32565|2-(4-benzylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide|O=C(CN1CCN(Cc2ccccc2)CC1)NN=Cc1ccc([N+](=O)[O-])o1|27|371.39700000000016|1.4557|104.22|7|1|0.3333333333333333|7|3|2|27|0|0.4488063956282359|0.6533853767576716|2.2394354292936427|-2.123732055086297|1|0|False|1|1
32566|2-[4-(3,7-dimethyloct-6-enyl)piperazin-1-yl]-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide|CC(C)=CCCC(C)CCN1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1|30|419.5260000000002|3.028100000000001|104.22|7|1|0.6190476190476191|11|2|1|30|2|0.2558470719924784|0.3636894786381563|3.1870106201410646|-1.0942001903819096|1|0|False|1|1
32568|N-benzyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCc1ccccc1)C2|18|243.394|3.991000000000003|12.03|1|1|0.6470588235294118|3|3|1|18|6|0.8461011086873665|0.1819905039261799|3.753688101514871|0.5374813078441723|1|0|False|1|1
32570|1,7,7-trimethyl-N-[(4-methylphenyl)methyl]bicyclo[2.2.1]heptan-2-amine|Cc1ccc(CNC2CC3CCC2(C)C3(C)C)cc1|19|257.421|4.299420000000004|12.03|1|1|0.6666666666666666|3|3|1|19|6|0.8510320235051165|0.1848729032823899|3.805270001186976|0.3755642751065841|1|0|False|1|1
32572|N-[(4-chlorophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCc1ccc(Cl)cc1)C2|19|277.83900000000006|4.644400000000004|12.03|1|1|0.6470588235294118|3|3|1|19|6|0.848342807553792|0.1889841754141905|3.823701060693507|0.2308677572116894|1|0|False|1|1
32574|N-[(4-bromophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine|CC1(C)C2CCC1(C)C(NCc1ccc(Br)cc1)C2|19|322.2900000000001|4.753500000000004|12.03|1|1|0.6470588235294118|3|3|1|19|6|0.8463684392249402|0.1980282556524721|3.8937756615643337|0.3736517190954264|1|0|False|1|1
32578|N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine|COc1ccc(CNC2CC3CCC2(C)C3(C)C)cc1|20|273.42|3.999600000000004|21.26|2|1|0.6666666666666666|4|3|1|20|6|0.8950135976699286|0.2687621791438802|3.776301366841995|0.4821333251294049|1|0|False|1|1
32580|triethyl-[4-[4-(triethylazaniumyl)phenyl]phenyl]azanium;diiodide|CC[N+](CC)(CC)c1ccc(-c2ccc([N+](CC)(CC)CC)cc2)cc1|26|354.5820000000001|6.087600000000007|0.0|0|0|0.5|9|2|2|26|0|0.4781568381152375|0.3013716421847391|2.8683642013338613|-0.0295611617349961|0|0|False|1|1
32581|triethyl-[4-[4-(triethylazaniumyl)phenyl]phenyl]azanium|CC[N+](CC)(CC)c1ccc(-c2ccc([N+](CC)(CC)CC)cc2)cc1|26|354.5820000000001|6.087600000000007|0.0|0|0|0.5|9|2|2|26|0|0.4781568381152375|0.3013716421847391|2.8683642013338613|-0.0295611617349961|0|0|False|1|1
32582|benzyl-[4-[4-[benzyl(dimethyl)azaniumyl]phenyl]phenyl]-dimethylazanium;diiodide|C[N+](C)(Cc1ccccc1)c1ccc(-c2ccc([N+](C)(C)Cc3ccccc3)cc2)cc1|32|422.61600000000016|6.887800000000008|0.0|0|0|0.2|7|4|4|32|0|0.2845569128444338|0.3566621712566563|2.477597430749752|0.0511996423883156|0|0|False|1|1
32583|benzyl-[4-[4-[benzyl(dimethyl)azaniumyl]phenyl]phenyl]-dimethylazanium|C[N+](C)(Cc1ccccc1)c1ccc(-c2ccc([N+](C)(C)Cc3ccccc3)cc2)cc1|32|422.61600000000016|6.887800000000008|0.0|0|0|0.2|7|4|4|32|0|0.2845569128444338|0.3566621712566563|2.477597430749752|0.0511996423883156|0|0|False|1|1
32584|[4-[4-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]phenyl]phenyl]-dimethyl-[(4-nitrophenyl)methyl]azanium;dichloride|C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccc([N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1|38|512.6100000000002|6.704200000000007|86.28|4|0|0.2|9|4|4|38|0|0.1417695582682353|0.5895472268735005|2.839699614003459|-0.2196859067855999|0|1|False|1|1
32585|[4-[4-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]phenyl]phenyl]-dimethyl-[(4-nitrophenyl)methyl]azanium|C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccc([N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1|38|512.6100000000002|6.704200000000007|86.28|4|0|0.2|9|4|4|38|0|0.1417695582682353|0.5895472268735005|2.839699614003459|-0.2196859067855999|0|1|False|1|1
32586|N-[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]acetamide|CC(=O)Nc1ccc(N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)cc1|25|334.3790000000001|3.1830200000000017|79.25|4|2|0.1052631578947368|4|3|3|25|0|0.7187486216604669|0.83803861096126|2.3742391018321136|-1.514735671357392|1|0|False|1|1
32588|N-[4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]acetamide|CC(=O)Nc1ccc(N=Cc2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1|30|396.4500000000001|4.5416000000000025|79.25|4|2|0.0416666666666666|5|4|4|30|0|0.4858036669999127|0.8063070299511836|2.376592865629437|-1.2031674951690263|1|0|False|1|1
32589|4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-[4-(dimethylamino)phenyl]butan-1-one|CN(C)c1ccc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1|28|400.9500000000001|4.352500000000004|43.78|4|1|0.4347826086956521|7|3|2|28|0|0.7013990449277794|0.747638283096324|2.247930426843773|-0.8561210970911501|1|0|False|1|1
32590|1-[4-[3-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone;chloride|COc1cc(C(C)=O)ccc1OCCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1|30|414.4970000000001|2.983600000000001|57.04|4|1|0.4166666666666667|9|3|2|30|0|0.5063642744936272|0.6873412479519825|3.102525254457648|-0.5442501554110399|1|0|False|1|1
32591|1-[4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone|COc1cc(C(C)=O)ccc1OCCCN1CCC(C(=O)c2ccc(F)cc2)CC1|30|413.4890000000001|4.400700000000004|55.84|5|0|0.4166666666666667|9|3|2|30|0|0.4505078765127006|0.5977736042642295|2.034020820068508|-1.058705965401707|1|0|False|1|1
32592|4-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one;chloride|O=C(CCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1|27|372.4350000000001|3.105500000000001|38.58|2|1|0.3636363636363636|7|3|2|27|0|0.7588134912384734|0.4953137273733388|3.1080999878120465|-0.4984071329018183|1|0|False|1|1
32593|4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1|27|371.4270000000001|4.522600000000004|37.38|3|0|0.3636363636363636|7|3|2|27|0|0.6716378852755872|0.5069775102727772|1.9330272605393208|-1.0447363476044114|1|0|False|1|1
32596|N,N-dimethyl-4-[(4-propylphenyl)diazenyl]aniline|CCCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1|20|267.376|5.120500000000005|27.96|3|0|0.2941176470588235|5|2|2|20|0|0.6908151904429026|0.4225806179497344|2.120060734662692|-0.8145176847172649|0|0|True|1|1
32597|6-methyl-N-phenyl-3,4-dihydro-2H-pyran-5-carboxamide|CC1=C(C(=O)Nc2ccccc2)CCCO1|16|217.268|2.709500000000001|38.33|2|1|0.3076923076923077|2|2|1|16|0|0.8267230371644478|0.2535569406848535|2.130752154278099|-0.7636572099294937|1|0|False|1|1
32599|trimethyl-[4-[4-(trimethylazaniumyl)phenyl]phenyl]azanium|C[N+](C)(C)c1ccc(-c2ccc([N+](C)(C)C)cc2)cc1|20|270.42|3.7470000000000026|0.0|0|0|0.3333333333333333|3|2|2|20|0|0.745254986586098|0.2962257958942285|2.459484423946675|0.052256573636055|1|0|False|1|1
32607|2-(3,4,5-trimethoxyphenoxy)acetamide|COc1cc(OCC(N)=O)cc(OC)c1OC|17|241.243|0.5764999999999997|80.01|5|1|0.3636363636363636|6|1|1|17|0|0.7874295107162758|0.495898484380169|1.7988786219743351|-0.4820591809054117|1|0|False|1|1
32608|2-(3,4,5-trimethoxyphenoxy)acetohydrazide|COc1cc(OCC(=O)NN)cc(OC)c1OC|18|256.258|0.0811000000000001|92.04|6|2|0.3636363636363636|6|1|1|18|0|0.4252683962806366|0.4662243465709842|1.936228298833358|-0.7003348606765556|1|0|False|1|1
32609|diethyl-[2-[[2-(3,4,5-trimethoxyphenoxy)acetyl]amino]ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)COc1cc(OC)c(OC)c(OC)c1|24|341.42800000000005|0.1321000000000021|70.46000000000001|5|2|0.5882352941176471|11|1|1|24|0|0.5988169420049081|0.4092478213579909|3.040897838955054|-0.510706807219604|1|0|False|1|1
32610|N-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenoxy)acetamide|CCN(CC)CCNC(=O)COc1cc(OC)c(OC)c(OC)c1|24|340.4200000000001|1.5492000000000004|69.26000000000002|6|1|0.5882352941176471|11|1|1|24|0|0.6590859282652798|0.3888381963376459|2.030195741052955|-1.0585755339354377|1|0|False|1|1
32612|N-butyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|386.9249999999999|4.737000000000002|50.7|4|1|0.6666666666666666|4|1|1|19|0|0.5995595400613857|0.5266218082713087|3.0532227896783626|-0.6880603249884052|1|0|False|1|1
32613|N-butan-2-yl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCC(C)Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|386.925|4.735400000000001|50.7|4|1|0.6666666666666666|3|1|1|19|2|0.7623600071196446|0.4995568202636822|3.627118733439167|-0.6878222037991157|1|0|False|1|1
32614|N-(2-methylpropyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CC(C)CNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|386.9249999999999|4.592900000000001|50.7|4|1|0.6666666666666666|3|1|1|19|0|0.7714954338291107|0.4995321677741547|3.159916447449165|-0.5452051231448525|1|0|False|1|1
32615|N-tert-butyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CC(C)(C)Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|386.925|4.735400000000001|50.7|4|1|0.6666666666666666|1|1|1|19|0|0.7083078869698203|0.4307544921593853|3.296766251216825|-0.6186147338411947|1|0|False|1|1
32616|N-pentyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|20|400.95200000000006|5.127100000000002|50.7|4|1|0.7|5|1|1|20|0|0.5496324809716715|0.5451699267415426|2.99511492456415|-0.554399012066835|0|0|False|1|1
32617|N-hexyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|21|414.979|5.5172000000000025|50.7|4|1|0.7272727272727273|6|1|1|21|0|0.4916393179223768|0.5544222481902166|2.956661477575027|-0.4772174074198428|0|0|False|1|1
32618|N-octan-3-yl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCC(CC)Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|23|443.0330000000001|6.295800000000003|50.7|4|1|0.7692307692307693|7|1|1|23|2|0.3975145632147655|0.5592098482709026|3.541382062052083|-0.0496488061474522|0|0|False|1|1
32619|4-butan-2-yl-N-ethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(C(C)CC)nc(C(Cl)(Cl)Cl)n1|17|297.617|3.643600000000002|50.7|4|1|0.7|4|1|1|17|2|0.8620366695616277|0.4833659303023718|3.411388114298376|-0.8199429641864823|1|0|False|1|1
32620|N-ethyl-4-(2-methylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(CC(C)C)nc(C(Cl)(Cl)Cl)n1|17|297.617|3.3286000000000016|50.7|4|1|0.7|4|1|1|17|0|0.8661704479824203|0.4826492788784674|2.8786235049174795|-0.9606379047207764|1|0|False|1|1
32621|4-pentyl-N-propyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCc1nc(NCCC)nc(C(Cl)(Cl)Cl)n1|19|325.671|4.252900000000003|50.7|4|1|0.75|7|1|1|19|0|0.6011255255811694|0.5142017078835103|2.6871613695600214|-0.981829621146616|1|0|False|1|1
32622|N-ethyl-4-nonyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCCCCc1nc(NCC)nc(C(Cl)(Cl)Cl)n1|22|367.752|5.423200000000005|50.7|4|1|0.8|10|1|1|22|0|0.4426798046965378|0.4105526470170434|2.646000280263681|-0.6564851257727589|0|0|False|1|1
32623|N-ethyl-4-heptadecyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCCCCCCCCCCCCc1nc(NCC)nc(C(Cl)(Cl)Cl)n1|30|479.968|8.544000000000004|50.7|4|1|0.8695652173913043|18|1|1|30|0|0.1691207941154918|0.4014333373648788|2.647771951290226|-0.4814224255666898|0|0|False|1|1
32624|4-(2-chloroethyl)-N-ethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(CCCl)nc(C(Cl)(Cl)Cl)n1|16|304.008|2.9114000000000004|50.7|4|1|0.625|4|1|1|16|0|0.8690406637554668|0.4843303906199044|3.067941677495023|-0.9883289851166628|1|0|False|1|1
32625|4-(2-chloroethyl)-N-propyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCNc1nc(CCCl)nc(C(Cl)(Cl)Cl)n1|17|318.035|3.3015000000000017|50.7|4|1|0.6666666666666666|5|1|1|17|0|0.8465160604362184|0.5050725055876251|2.979759892877345|-1.1054417567494472|1|0|False|1|1
32626|4-(2-bromoethyl)-N-ethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(CCBr)nc(C(Cl)(Cl)Cl)n1|16|348.459|3.067500000000001|50.7|4|1|0.625|4|1|1|16|0|0.8498718768167814|0.5069715291764222|3.169163502181963|-1.0857647840900624|1|0|False|1|1
32627|N-ethyl-4-(1,1,2-trichloroethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)CCl)n1|18|372.898|3.9993000000000007|50.7|4|1|0.625|4|1|1|18|0|0.81145379465174|0.5202049503159637|3.5512537238642548|-0.5444217693768166|1|0|False|1|1
32628|N-ethyl-4-prop-2-ynyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|C#CCc1nc(NCC)nc(C(Cl)(Cl)Cl)n1|16|279.558|2.3058|50.7|4|1|0.4444444444444444|3|1|1|16|0|0.681264618011971|0.4448761989879231|3.3663552732016413|-1.0193401610150437|1|0|False|1|1
32629|N-methyl-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CNc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|18|303.58|3.407000000000002|50.7|4|1|0.1818181818181818|2|2|2|18|0|0.8638859984175302|0.6027349791119668|2.447148041376531|-0.9886415766549388|1|0|False|1|1
32630|N-ethyl-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|19|317.607|3.797100000000002|50.7|4|1|0.25|3|2|2|19|0|0.8749273422774938|0.6617202458523476|2.417140670665301|-1.128872611040311|1|0|False|1|1
32631|4-phenyl-N-propyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCNc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|20|331.634|4.1872000000000025|50.7|4|1|0.3076923076923077|4|2|2|20|0|0.8536089425749334|0.7082895120396134|2.389827883303525|-1.2213912856319948|1|0|False|1|1
32632|4-phenyl-N-propan-2-yl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CC(C)Nc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|20|331.634|4.185600000000002|50.7|4|1|0.3076923076923077|3|2|2|20|0|0.8569983317878699|0.6718861625283086|2.463905166020808|-1.0296695350771647|1|0|False|1|1
32633|N-dodecyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCCCCCCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|27|499.141|7.857800000000005|50.7|4|1|0.8235294117647058|12|1|1|27|0|0.2351554843285715|0.4089764858228186|2.8458334462455053|-0.3711690946598778|0|0|False|1|1
32634|N,N-dimethyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CN(C)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|358.8709999999999|3.591000000000001|41.91|4|0|0.5714285714285714|1|1|1|17|0|0.7193331805985772|0.3353122072593617|3.283116313504241|-0.6003122106351|1|0|False|1|1
32635|N,N-diethyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCN(CC)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|386.925|4.371200000000002|41.91|4|0|0.6666666666666666|3|1|1|19|0|0.7231133830203484|0.3989660392854255|3.223882852472713|-0.7217559205613525|1|0|False|1|1
32636|N,N-dipropyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCCN(CCC)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|21|414.979|5.151400000000002|41.91|4|0|0.7272727272727273|5|1|1|21|0|0.6244680278307362|0.4394772933706523|3.196021242809792|-0.6518828975809857|0|0|False|1|1
32637|2-piperidin-1-yl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(N2CCCCC2)nc(C(Cl)(Cl)Cl)n1|20|398.936|4.515300000000002|41.91|4|0|0.7|1|2|1|20|0|0.6522473462886658|0.3471325206785192|2.97654912872477|-0.8362297918828501|1|0|False|1|1
32638|4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]morpholine|ClC(Cl)(Cl)c1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1|20|400.908|3.361600000000001|51.14|5|0|0.6666666666666666|1|2|1|20|0|0.6763921833475561|0.3778112565659816|3.059182462058104|-1.069875737321095|1|0|False|1|1
32639|2-[[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethanol|OCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|374.87|2.9292|70.93|5|2|0.5714285714285714|3|1|1|18|0|0.7958502654739056|0.5471571229171046|3.212706424355254|-0.5309815601837722|1|0|False|1|1
32640|3-[[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-1-ol|OCCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|388.897|3.3193|70.93|5|2|0.625|4|1|1|19|0|0.6112259574592533|0.5848427209706192|3.1603034050629795|-0.4591938319506264|1|0|False|1|1
32641|N-(2-methoxyethyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|COCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|388.897|3.5833000000000013|59.93|5|1|0.625|4|1|1|19|0|0.6306207996176465|0.5656881581596108|3.1128609435245167|-0.8939416784736683|1|0|False|1|1
32642|N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine|CN(C)CCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|20|401.94|3.4985000000000017|53.94|5|1|0.6666666666666666|4|1|1|20|0|0.7823674723591595|0.5585412507027824|3.140586505450609|-0.930389962227335|1|0|False|1|1
32643|N-cyclohexyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|ClC(Cl)(Cl)c1nc(NC2CCCCC2)nc(C(Cl)(Cl)Cl)n1|21|412.9629999999999|5.269600000000001|50.7|4|1|0.7272727272727273|2|2|1|21|0|0.6720297637143401|0.4708201568714626|2.9811011103107123|-0.5725443809447333|0|0|False|1|1
32644|N-benzyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|ClC(Cl)(Cl)c1nc(NCc2ccccc2)nc(C(Cl)(Cl)Cl)n1|22|420.94200000000006|5.137100000000001|50.7|4|1|0.25|3|2|2|22|0|0.6985021330589006|0.7217127430115734|2.726984126417527|-0.7454489417010953|0|0|False|1|1
32645|N-prop-2-enyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|C=CCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|370.882|4.1229000000000005|50.7|4|1|0.375|3|1|1|18|0|0.6418587769597593|0.4927631843002517|3.3615113343388874|-0.64066425391205|1|0|False|1|1
32646|4-ethyl-N-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCc1nc(NC)nc(C(Cl)(Cl)Cl)n1|14|255.536|2.3024|50.7|4|1|0.5714285714285714|2|1|1|14|0|0.8240604326796651|0.4012760036726738|2.989043995255548|-1.1672965797571215|1|0|False|1|1
32647|N,4-diethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(CC)nc(C(Cl)(Cl)Cl)n1|15|269.563|2.692500000000001|50.7|4|1|0.625|3|1|1|15|0|0.8573265238193472|0.4420188912820135|2.890127734188532|-1.3129451645519132|1|0|False|1|1
32648|4-ethyl-N-propyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCNc1nc(CC)nc(C(Cl)(Cl)Cl)n1|16|283.59|3.082600000000001|50.7|4|1|0.6666666666666666|4|1|1|16|0|0.8628698255762716|0.4746740560782638|2.804082285724004|-1.4170889731970435|1|0|False|1|1
32649|4-ethyl-N-propan-2-yl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCc1nc(NC(C)C)nc(C(Cl)(Cl)Cl)n1|16|283.59|3.0810000000000013|50.7|4|1|0.6666666666666666|3|1|1|16|0|0.866236466696734|0.4502738630800965|2.9135385852384417|-1.196249652397131|1|0|False|1|1
32650|N-butyl-4-ethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCNc1nc(CC)nc(C(Cl)(Cl)Cl)n1|17|297.617|3.4727000000000023|50.7|4|1|0.7|5|1|1|17|0|0.6676478065093082|0.494996471283486|2.7460879865228307|-1.3154653169571|1|0|False|1|1
32651|4-ethyl-N-(2-methylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCc1nc(NCC(C)C)nc(C(Cl)(Cl)Cl)n1|17|297.617|3.3286000000000016|50.7|4|1|0.7|4|1|1|17|0|0.8661704479824203|0.4826492788784674|2.856648120302096|-1.1662007195757764|1|0|False|1|1
32652|N-methyl-4-propyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCc1nc(NC)nc(C(Cl)(Cl)Cl)n1|15|269.563|2.692500000000001|50.7|4|1|0.625|3|1|1|15|0|0.8573265238193472|0.4420188912820135|2.9223442726500704|-1.0211393676592466|1|0|False|1|1
32653|N-ethyl-4-propyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCc1nc(NCC)nc(C(Cl)(Cl)Cl)n1|16|283.59|3.082600000000001|50.7|4|1|0.6666666666666666|4|1|1|16|0|0.8628698255762716|0.4746740560782638|2.839032554060317|-1.1668197416604813|1|0|False|1|1
32654|N-methyl-4-propan-2-yl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CNc1nc(C(C)C)nc(C(Cl)(Cl)Cl)n1|15|269.563|2.8634000000000013|50.7|4|1|0.625|2|1|1|15|0|0.8389201405503256|0.4098923994371335|2.9951058998690065|-0.8928050983314267|1|0|False|1|1
32655|N-ethyl-4-propan-2-yl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(C(C)C)nc(C(Cl)(Cl)Cl)n1|16|283.59|3.2535000000000016|50.7|4|1|0.6666666666666666|3|1|1|16|0|0.8652309172506303|0.4507800012058024|2.9039913324911897|-1.0653192315592748|1|0|False|1|1
32656|4-butyl-N-ethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCc1nc(NCC)nc(C(Cl)(Cl)Cl)n1|17|297.617|3.4727000000000023|50.7|4|1|0.7|5|1|1|17|0|0.8455226872284771|0.494996471283486|2.787632468128182|-1.0511599401692764|1|0|False|1|1
32657|N-ethyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|358.8709999999999|3.9568|50.7|4|1|0.5714285714285714|2|1|1|17|0|0.8129471458110127|0.4512607545417139|3.212184414008388|-0.6120243091051587|1|0|False|1|1
32658|N-propyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|372.898|4.346900000000001|50.7|4|1|0.625|3|1|1|18|0|0.8013428425609199|0.4937898977701795|3.119347995550016|-0.7435366309812055|1|0|False|1|1
32659|N-propan-2-yl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CC(C)Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|372.898|4.345300000000001|50.7|4|1|0.625|2|1|1|18|0|0.784134736594148|0.4571798223691668|3.224975961108972|-0.5305124636980612|1|0|False|1|1
32660|N-ethyl-4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(C)nc(C(Cl)(Cl)Cl)n1|14|255.536|2.4385200000000005|50.7|4|1|0.5714285714285714|2|1|1|14|0|0.8248457860002832|0.4019576775124334|2.8801870305985826|-1.155179523009407|1|0|False|1|1
32661|4-methyl-N-propyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCNc1nc(C)nc(C(Cl)(Cl)Cl)n1|15|269.563|2.828620000000001|50.7|4|1|0.625|3|1|1|15|0|0.8574276433012155|0.4425809919121005|2.7840800418808413|-1.2767839616670469|1|0|False|1|1
32662|4-methyl-N-(2-methylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|Cc1nc(NCC(C)C)nc(C(Cl)(Cl)Cl)n1|16|283.59|3.074620000000001|50.7|4|1|0.6666666666666666|3|1|1|16|0|0.8662631312648591|0.4502535200389391|2.837770453370311|-1.0079373379435124|1|0|False|1|1
32663|4-methyl-N-pentyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCNc1nc(C)nc(C(Cl)(Cl)Cl)n1|17|297.617|3.6088200000000015|50.7|4|1|0.7|5|1|1|17|0|0.666120800224139|0.4952946226718474|2.6634655784960746|-0.9915341358047473|1|0|False|1|1
32664|N-hexyl-4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCNc1nc(C)nc(C(Cl)(Cl)Cl)n1|18|311.64399999999995|3.998920000000002|50.7|4|1|0.7272727272727273|6|1|1|18|0|0.6370770625530285|0.5076042102461811|2.6296662894142067|-0.8772036457311501|1|0|False|1|1
32665|N-dodecyl-4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCCCCCCCNc1nc(C)nc(C(Cl)(Cl)Cl)n1|24|395.806|6.339520000000006|50.7|4|1|0.8235294117647058|12|1|1|24|0|0.3311789998959014|0.4033043422567886|2.548757029018722|-0.6579027342983625|0|0|False|1|1
32666|N,N,4-trimethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|Cc1nc(N(C)C)nc(C(Cl)(Cl)Cl)n1|14|255.536|2.0727199999999995|41.91|4|0|0.5714285714285714|1|1|1|14|0|0.7206350920429875|0.2975797740065222|2.9666190472305995|-1.1164989262370495|1|0|False|1|1
32667|N,N-diethyl-4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCN(CC)c1nc(C)nc(C(Cl)(Cl)Cl)n1|16|283.59|2.852920000000001|41.91|4|0|0.6666666666666666|3|1|1|16|0|0.800067146265353|0.3590527049500505|2.9199012226010783|-1.1961899923242312|1|0|False|1|1
32668|2-methyl-4-piperidin-1-yl-6-(trichloromethyl)-1,3,5-triazine|Cc1nc(N2CCCCC2)nc(C(Cl)(Cl)Cl)n1|17|295.601|2.997020000000002|41.91|4|0|0.7|1|2|1|17|0|0.7470045441302572|0.3140061888106392|2.646990640760361|-1.2765926988509884|1|0|False|1|1
32669|4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]morpholine|Cc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1|17|297.57300000000004|1.84332|51.14|5|0|0.6666666666666666|1|2|1|17|0|0.7404574085401685|0.3383621428800288|2.741931066292274|-1.5514702817195118|1|0|False|1|1
32670|2-[[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethanol|Cc1nc(NCCO)nc(C(Cl)(Cl)Cl)n1|15|271.535|1.4109199999999995|70.93|5|2|0.5714285714285714|3|1|1|15|0|0.8135374173504579|0.4835423927378358|2.8937761957269927|-1.0183673877074466|1|0|False|1|1
32671|3-[[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-1-ol|Cc1nc(NCCCO)nc(C(Cl)(Cl)Cl)n1|16|285.56199999999995|1.8010199999999998|70.93|5|2|0.625|4|1|1|16|0|0.651895230538201|0.5213277974002384|2.843830407369799|-0.902657846210356|1|0|False|1|1
32672|4-methyl-N-prop-2-enyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|C=CCNc1nc(C)nc(C(Cl)(Cl)Cl)n1|15|267.547|2.6046200000000006|50.7|4|1|0.375|3|1|1|15|0|0.6754750602180987|0.4406556834618649|3.068621964957764|-1.14998662018138|1|0|False|1|1
32673|N-methyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|16|344.844|3.5667|50.7|4|1|0.5|1|1|1|16|0|0.7912400388302988|0.414246269845377|3.3177458487066804|-0.4219613765506688|1|0|False|1|1
32674|3-[bis(2-chloroethyl)amino]-4-methoxybenzoic acid|COc1ccc(C(=O)O)cc1N(CCCl)CCCl|18|292.1619999999999|2.6774000000000013|49.77|3|1|0.4166666666666667|7|1|1|18|0|0.7849692161298949|0.422272049491583|2.3231915641394814|-0.3442622087665722|1|0|False|1|1
32675|2-[2-[bis(2-chloroethyl)amino]benzoyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1ccccc1N(CCCl)CCCl|23|362.32100000000014|2.0521000000000003|33.980000000000004|3|1|0.5882352941176471|11|1|1|23|0|0.4833672457086843|0.3032354009109675|3.4777931383584493|-0.5581823846474784|1|0|False|1|1
32679|N,N-bis(2-chloroethyl)-3-nitroaniline|O=[N+]([O-])c1cccc(N(CCCl)CCCl)c1|16|263.1239999999999|2.878800000000001|46.38|3|0|0.4|6|1|1|16|0|0.4500900688894055|0.338404713414635|2.3788551187049745|-1.4118986764810566|1|0|False|1|1
32680|N-(1-adamantyl)pyridine-4-carboxamide|O=C(NC12CC3CC(CC(C3)C1)C2)c1ccncc1|19|256.349|2.7802000000000007|41.99|2|1|0.625|2|5|1|19|0|0.8837325657011701|0.2707449001791528|3.41843488359417|-1.0116208714517896|1|0|False|1|1
32684|N,4-dimethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CNc1nc(C)nc(C(Cl)(Cl)Cl)n1|13|241.509|2.04842|50.7|4|1|0.5|1|1|1|13|0|0.7647156765306106|0.3668124694090283|2.991984998877605|-0.9630370840119|1|0|False|1|1
32685|4-methyl-N-propan-2-yl-6-(trichloromethyl)-1,3,5-triazin-2-amine|Cc1nc(NC(C)C)nc(C(Cl)(Cl)Cl)n1|15|269.563|2.827020000000001|50.7|4|1|0.625|2|1|1|15|0|0.8389365475566475|0.4097626592889088|2.902113000460721|-1.0211549609272732|1|0|False|1|1
32686|N-butyl-4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCNc1nc(C)nc(C(Cl)(Cl)Cl)n1|16|283.59|3.218720000000001|50.7|4|1|0.6666666666666666|4|1|1|16|0|0.6807558447692119|0.47510167292475|2.7193180638993155|-1.1775778901327312|1|0|False|1|1
32687|3-[bis(2-chloroethyl)amino]-2,4-dimethylbenzoic acid|Cc1ccc(C(=O)O)c(C)c1N(CCCl)CCCl|18|290.18999999999994|3.2856400000000017|40.54|2|1|0.4615384615384615|6|1|1|18|0|0.8172837530373017|0.3284083995635774|2.6287298490688364|-0.4264447013908611|1|0|False|1|1
32693|N-butyl-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCNc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|21|345.661|4.577300000000003|50.7|4|1|0.3571428571428571|5|2|2|21|0|0.6364495322357278|0.7362192795534496|2.378586775582104|-1.1484434537979953|1|0|False|1|1
32694|N,N-dimethyl-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CN(C)c1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|19|317.607|3.431300000000002|41.91|4|0|0.25|2|2|2|19|0|0.7958509586885355|0.4886852230782865|2.4574749790274755|-1.0597647675509418|1|0|False|1|1
32695|4-(4-chlorophenyl)-N-ethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(-c2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1|20|352.052|4.450500000000002|50.7|4|1|0.25|3|2|2|20|0|0.829661474895963|0.6852156404396981|2.474745445741089|-1.2738544807071954|1|0|False|1|1
32696|3-[[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|N#CCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|383.8809999999999|3.850580000000001|74.49000000000001|5|1|0.5|3|1|1|19|0|0.6334285573461945|0.5479786438834245|3.320805251216825|-0.9168518662273633|1|0|False|1|1
32697|3-[[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-methylamino]propanenitrile|CN(CCC#N)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|20|397.908|3.874880000000001|65.7|5|0|0.5555555555555556|3|1|1|20|0|0.7240114115228369|0.4599541887491479|3.4099368013085973|-0.9575500990906348|1|0|False|1|1
32698|3-[[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-ethylamino]propanenitrile|CCN(CCC#N)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|21|411.935|4.264980000000001|65.7|5|0|0.6|4|1|1|21|0|0.6921326025085169|0.4898654260555469|3.378012571481121|-0.9548395465654144|1|0|False|1|1
32699|3-[[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-propylamino]propanenitrile|CCCN(CCC#N)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|22|425.9620000000001|4.655080000000002|65.7|5|0|0.6363636363636364|5|1|1|22|0|0.6418775501776801|0.5063146434432784|3.3361331715103644|-0.938199786294259|1|0|False|1|1
32700|3-[[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|Cc1nc(NCCC#N)nc(C(Cl)(Cl)Cl)n1|16|280.546|2.3323|74.49000000000001|5|1|0.5|3|1|1|16|0|0.6792247852606236|0.4905055823642715|3.0304604610370616|-1.4461267619139813|1|0|False|1|1
32701|3-[methyl-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|Cc1nc(N(C)CCC#N)nc(C(Cl)(Cl)Cl)n1|17|294.57300000000004|2.3566000000000003|65.7|5|0|0.5555555555555556|3|1|1|17|0|0.8006754979449651|0.4137245749907146|3.1442727356867106|-1.4456870216667477|1|0|False|1|1
32702|3-[ethyl-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCN(CCC#N)c1nc(C)nc(C(Cl)(Cl)Cl)n1|18|308.6|2.7467000000000006|65.7|5|0|0.6|4|1|1|18|0|0.8001771494187527|0.444602047496327|3.113951002914993|-1.4154059924664282|1|0|False|1|1
32703|3-[butan-2-yl-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCC(C)N(CCC#N)c1nc(C)nc(C(Cl)(Cl)Cl)n1|20|336.65400000000005|3.5253000000000023|65.7|5|0|0.6666666666666666|5|1|1|20|2|0.7695857918718764|0.4713681967896119|3.672502465730245|-1.2058309963381102|1|0|False|1|1
32704|3-[methyl-[4-propyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCCc1nc(N(C)CCC#N)nc(C(Cl)(Cl)Cl)n1|19|322.627|3.000680000000002|65.7|5|0|0.6363636363636364|5|1|1|19|0|0.7796433280060343|0.4633257604648513|3.0947322014430707|-1.4286574866925108|1|0|False|1|1
32705|3-[ethyl-[4-propyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCCc1nc(N(CC)CCC#N)nc(C(Cl)(Cl)Cl)n1|20|336.65399999999994|3.390780000000002|65.7|5|0|0.6666666666666666|6|1|1|20|0|0.7449355533168105|0.4750431790380281|3.0773132312888736|-1.393418503183685|1|0|False|1|1
32706|3-[propyl-[4-propyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCCc1nc(N(CCC)CCC#N)nc(C(Cl)(Cl)Cl)n1|21|350.681|3.7808800000000033|65.7|5|0|0.6923076923076923|7|1|1|21|0|0.7000719385561521|0.4812686179728362|3.048211231768202|-1.3630268633649858|1|0|False|1|1
32707|3-[butyl-[4-propyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCCCN(CCC#N)c1nc(CCC)nc(C(Cl)(Cl)Cl)n1|22|364.7079999999999|4.170980000000004|65.7|5|0|0.7142857142857143|8|1|1|22|0|0.6475862666448813|0.4717288637337526|3.008284895648296|-1.2836881204841228|1|0|False|1|1
32708|3-[methyl-[4-pentyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCCCCc1nc(N(C)CCC#N)nc(C(Cl)(Cl)Cl)n1|21|350.681|3.7808800000000033|65.7|5|0|0.6923076923076923|7|1|1|21|0|0.5527959228484107|0.4812686179728362|3.0003618390556515|-1.142117325386224|1|0|False|1|1
32709|3-[[4-pentyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-propylamino]propanenitrile|CCCCCc1nc(N(CCC)CCC#N)nc(C(Cl)(Cl)Cl)n1|23|378.735|4.561080000000004|65.7|5|0|0.7333333333333333|9|1|1|23|0|0.4652286401556752|0.4245294275220237|2.97924306967713|-1.107110248548596|1|0|False|1|1
32710|3-[butyl-[4-pentyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCCCCc1nc(N(CCC#N)CCCC)nc(C(Cl)(Cl)Cl)n1|24|392.7619999999999|4.951180000000005|65.7|5|0|0.75|10|1|1|24|0|0.4160431497025673|0.3832238561356288|2.951894342451556|-1.068872025702821|1|0|False|1|1
32711|3-[butan-2-yl-[4-pentyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCCCCc1nc(N(CCC#N)C(C)CC)nc(C(Cl)(Cl)Cl)n1|24|392.762|4.949580000000005|65.7|5|0|0.75|9|1|1|24|2|0.4391796254137751|0.429153715806092|3.558607590885708|-0.9728189046663837|1|0|False|1|1
32713|dimethyl-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylethyl]azanium;chloride|Cn1c(=O)c2c(nc(SCC[NH+](C)C)n2C)n(C)c1=O|20|298.39200000000005|-1.7926999999999969|66.25999999999999|7|1|0.5833333333333334|4|2|2|20|0|0.6770587041251069|0.5674466762486989|3.541447580587373|-1.4232042181839448|1|0|False|1|1
32714|8-[2-(dimethylamino)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione|CN(C)CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C|20|297.384|-0.375599999999999|65.06|8|0|0.5833333333333334|4|2|2|20|0|0.7201973924631035|0.4253933114142609|2.547479220645428|-1.8496004063071447|1|0|False|1|1
32715|diethyl-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylethyl]azanium;chloride|CC[NH+](CC)CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C|22|326.446|-1.0124999999999975|66.26|7|1|0.6428571428571429|6|2|2|22|0|0.6908556799666191|0.61071559142409|3.648011232023784|-1.351128774181768|1|0|False|1|1
32716|8-[2-(diethylamino)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione|CCN(CC)CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C|22|325.43800000000005|0.4046000000000003|65.06|8|0|0.6428571428571429|6|2|2|22|0|0.7196851472639031|0.4608218289174376|2.5665468252441226|-1.8667384070876765|1|0|False|1|1
32717|dimethyl-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropyl]azanium;chloride|Cn1c(=O)c2c(nc(SCCC[NH+](C)C)n2C)n(C)c1=O|21|312.41900000000004|-1.4025999999999972|66.25999999999999|7|1|0.6153846153846154|5|2|2|21|0|0.5445632706444365|0.593190991876339|3.50168318087173|-1.3891458246148995|1|0|False|1|1
32718|8-[3-(dimethylamino)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione|CN(C)CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C|21|311.411|0.0145000000000006|65.06|8|0|0.6153846153846154|5|2|2|21|0|0.5750080476345945|0.4463462633481345|2.5281378512013983|-1.7685477714505664|1|0|False|1|1
32719|1-benzyl-3,4-dihydroisoquinoline|c1ccc(CC2=NCCc3ccccc32)cc1|17|221.30300000000005|3.2745000000000024|12.36|1|0|0.1875|2|3|2|17|0|0.7376910318018307|0.1956243802889992|2.036431287722909|0.0320692790784647|1|0|False|1|1
32720|3-[4-[2-(diethylamino)ethoxy]phenyl]-1,2-diphenylprop-2-en-1-one|CCN(CC)CCOc1ccc(C=C(C(=O)c2ccccc2)c2ccccc2)cc1|30|399.5340000000001|5.8307000000000055|29.54|3|0|0.2222222222222222|10|3|3|30|0|0.2439679155291947|0.411601015690029|2.099023634860208|-0.7129391906896033|0|0|False|1|1
32723|1-hydroxy-1,1-diphenyl-4-piperidin-1-ylbutan-2-one|O=C(CCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1|24|323.43600000000004|3.367600000000002|40.540000000000006|3|1|0.3809523809523809|6|3|2|24|0|0.8859267370850367|0.5895344256913535|2.127154782011996|-0.6002723826331291|1|0|False|1|1
32724|3-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]propylazanium;oxalate|C[n+]1c(SCCC[NH3+])[nH]c2ccccc21|15|223.34500000000003|0.7165000000000008|47.31|1|2|0.3636363636363636|4|2|2|15|0|0.4476395126170445|0.3536996167447867|3.615548503419301|-0.3537720021759399|1|0|False|1|1
32725|3-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]propan-1-amine|C[n+]1c(SCCCN)[nH]c2ccccc21|15|222.337|1.4332999999999998|45.69|2|2|0.3636363636363636|4|2|2|15|0|0.4668797361514065|0.4262940909043252|2.8717234586965823|-0.1715305657291067|1|0|False|1|1
32726|3-[[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-butylamino]propanenitrile|CCCCN(CCC#N)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|23|439.989|5.045180000000003|65.7|5|0|0.6666666666666666|6|1|1|23|0|0.5803179161724665|0.5140402888586089|3.284887061750632|-0.8807812964547695|0|0|False|1|1
32727|3-[[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-butan-2-ylamino]propanenitrile|CCC(C)N(CCC#N)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|23|439.9890000000001|5.043580000000002|65.7|5|0|0.6666666666666666|5|1|1|23|2|0.6007773086161142|0.5097320231632287|3.913459766970115|-0.8126496756626175|0|0|False|1|1
32728|3-[[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-propylamino]propanenitrile|CCCN(CCC#N)c1nc(C)nc(C(Cl)(Cl)Cl)n1|19|322.627|3.136800000000002|65.7|5|0|0.6363636363636364|5|1|1|19|0|0.7791493715981116|0.463776535141098|3.0719973598141106|-1.3718985623681952|1|0|False|1|1
32729|3-[butan-2-yl-[4-propyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCCc1nc(N(CCC#N)C(C)CC)nc(C(Cl)(Cl)Cl)n1|22|364.7079999999999|4.169380000000004|65.7|5|0|0.7142857142857143|7|1|1|22|2|0.6792868565536608|0.4879021599319053|3.636245984820589|-1.204894642092737|1|0|False|1|1
32730|3-[ethyl-[4-pentyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|CCCCCc1nc(N(CC)CCC#N)nc(C(Cl)(Cl)Cl)n1|22|364.7079999999999|4.170980000000004|65.7|5|0|0.7142857142857143|8|1|1|22|0|0.5113518028336178|0.4717288637337526|2.995659511032912|-1.123106438619396|1|0|False|1|1
32731|sodium;3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-oxo-4H-imidazol-5-olate|O=C1N=C([O-])CN1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1|23|313.249|1.3830999999999996|124.37000000000002|6|0|0.0714285714285714|4|3|2|23|0|0.4787872192585552|0.5387847396461408|3.1690969327371485|-1.1838195011068826|1|0|False|1|1
32736|9,10-dihydrobenzo[a]pyrene-9,10-diol|OC1C=Cc2cc3ccc4cccc5ccc(c2C1O)c3c45|22|286.33000000000004|4.005100000000003|40.46|2|2|0.1|0|5|4|22|4|0.4795480247802584|0.3470765394489752|3.357683075260136|1.1670052899783|1|0|False|1|1
32738|4-chloro-N-(2-methylbut-3-yn-2-yl)benzamide|C#CC(C)(C)NC(=O)c1ccc(Cl)cc1|15|221.687|2.4816000000000003|29.1|1|1|0.25|2|1|1|15|0|0.7642823504321041|0.1979480120285273|2.0932504264962244|-1.22424864239832|1|0|False|1|1
32750|3-(dimethylamino)-1-(1H-indol-3-yl)propan-1-one|CN(C)CCC(=O)c1c[nH]c2ccccc12|16|216.284|2.3023|36.1|2|1|0.3076923076923077|4|2|2|16|0|0.7959852762463615|0.3992817533311131|1.9913638599637176|-0.6279129329492374|1|0|False|1|1
32751|6,7-dihydrobenzo[e]pyrene-6,7-diol|OC1C=c2c3ccccc3c3cccc4ccc(c2c43)C1O|22|286.33|3.053500000000002|40.46|2|2|0.1|0|5|4|22|4|0.3851461729138398|0.3455602736721642|3.3139140848755204|0.789585131830118|1|0|False|1|1
32753|3-acetyl-5-chloro-1,3-benzoxazol-2-one|CC(=O)n1c(=O)oc2ccc(Cl)cc21|14|211.604|1.908|52.21|4|0|0.1111111111111111|0|2|2|14|0|0.6689417931653683|0.4060685870491667|2.4600935411577254|-1.1147372034297711|1|0|False|1|1
32754|5-chloro-3-prop-2-enyl-1,3-benzoxazol-2-one|C=CCn1c(=O)oc2ccc(Cl)cc21|14|209.632|2.4339000000000004|35.14|3|0|0.1|2|2|2|14|0|0.7124869134302999|0.3559978771498531|2.296264017644802|-1.6232615956700711|1|0|False|1|1
32755|(3,4-dimethylphenyl)-(4-methylphenyl)methanone|Cc1ccc(C(=O)c2ccc(C)c(C)c2)cc1|17|224.303|3.8428600000000026|17.07|1|0|0.1875|2|2|2|17|0|0.7081687767250617|0.2110675011415713|1.4529778748029134|-0.8522195886663585|1|0|False|1|1
32764|naphtho[1,2-g]isoquinoline|c1ccc2c(c1)ccc1cc3cnccc3cc12|18|229.282|4.541200000000003|12.89|1|0|0.0|0|4|4|18|0|0.3184166541073734|0.1739037603799544|1.902535938812429|-0.3355755159625777|1|0|False|1|1
32765|1-bromo-2,5-dichloro-4-[methoxy(phenyl)phosphoryl]oxybenzene|COP(=O)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1|20|396.0040000000001|5.299700000000003|35.53|3|0|0.0769230769230769|4|2|2|20|2|0.5200901687679881|0.493782803726254|3.0831190061709366|-0.6350097128389248|0|0|False|1|1
32767|2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine|ClCCN(CCCl)Cc1ccc(I)cc1|15|358.05|3.570800000000002|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.5553438026248828|0.2772235188754954|2.365428723199521|-1.4820467506845998|1|0|False|1|1
32768|4-chlorobutyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium;chloride|Cc1cccc(C)c1NC(=O)C[NH+](C)CCCCCl|19|283.823|1.77564|33.54|1|2|0.5333333333333333|7|1|1|19|2|0.5804033206099893|0.2578485488858124|3.7251105943255336|-0.7259942575349315|1|0|False|1|1
32769|2-[4-chlorobutyl(methyl)amino]-N-(2,6-dimethylphenyl)acetamide|Cc1cccc(C)c1NC(=O)CN(C)CCCCCl|19|282.81499999999994|3.192740000000001|32.34|2|1|0.5333333333333333|7|1|1|19|0|0.6152509459962551|0.3070405335551087|2.03347912103931|-1.5979741002333008|1|0|False|1|1
32770|5-chloropentyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium;chloride|Cc1cccc(C)c1NC(=O)C[NH+](C)CCCCCCl|20|297.85|2.16574|33.54|1|2|0.5625|8|1|1|20|2|0.559488720739054|0.2546583756133772|3.666497747429677|-0.636373810382185|1|0|False|1|1
32771|2-[5-chloropentyl(methyl)amino]-N-(2,6-dimethylphenyl)acetamide|Cc1cccc(C)c1NC(=O)CN(C)CCCCCCl|20|296.842|3.5828400000000027|32.34|2|1|0.5625|8|1|1|20|0|0.5872652789563546|0.3019994594986161|2.044401949237592|-1.4647546609456354|1|0|False|1|1
32772|6-chlorohexyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium;chloride|Cc1cccc(C)c1NC(=O)C[NH+](C)CCCCCCCl|21|311.87700000000007|2.5558400000000008|33.54|1|2|0.5882352941176471|9|1|1|21|2|0.5331909447540236|0.2308905195946587|3.61717162503853|-0.606070295602081|1|0|False|1|1
32773|2-[6-chlorohexyl(methyl)amino]-N-(2,6-dimethylphenyl)acetamide|Cc1cccc(C)c1NC(=O)CN(C)CCCCCCCl|21|310.869|3.972940000000003|32.34|2|1|0.5882352941176471|9|1|1|21|0|0.5526430597352059|0.2728385865612105|2.057418156241189|-1.3950044389958431|1|0|False|1|1
32774|N,N-dibutylbenzamide|CCCCN(CCCC)C(=O)c1ccccc1|17|233.355|3.7290000000000014|20.31|1|0|0.5333333333333333|7|1|1|17|0|0.7024193295710057|0.1837671135116102|1.6305579279944027|-1.1231999518348117|1|0|False|1|1
32778|N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide|Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1|31|449.5330000000004|1.734419999999999|133.64|7|3|0.45|7|3|2|31|0|0.5860680032600561|0.5883485043917595|2.487732549756245|-1.596169285681526|1|0|False|1|1
32781|2-chlorodibenzofuran|Clc1ccc2oc3ccccc3c2c1|14|202.64|4.239400000000002|13.14|1|0|0.0|0|3|3|14|0|0.531560836348283|0.1916403788478319|1.651096720776568|-0.6369917212771358|1|0|False|1|1
32787|naphtho[2,3-h]isoquinoline|c1ccc2cc3c(ccc4ccncc43)cc2c1|18|229.282|4.541200000000003|12.89|1|0|0.0|0|4|4|18|0|0.3184166541073734|0.1739037603799544|1.914425682402172|-0.2281425389982444|1|0|False|1|1
32790|1-tert-butyl-4-[tert-butyl(chloro)phosphoryl]benzene|CC(C)(C)c1ccc(P(=O)(Cl)C(C)(C)C)cc1|17|272.756|4.924800000000005|17.07|1|0|0.5714285714285714|1|1|1|17|2|0.662982289867287|0.1467295138309405|3.098083069575658|-0.5523492308313412|1|0|False|1|1
32806|9-(chloromethyl)-10-methylanthracene|Cc1c2ccccc2c(CCl)c2ccccc12|17|240.733|5.040220000000003|0.0|0|0|0.125|1|3|3|17|0|0.4129411868962603|0.2722304631356641|1.982718073206332|-0.0029017524784529|0|0|False|1|1
32814|2,3,4,5-tetrachlorophenol;2,3,4,6-tetrachlorophenol;2,3,5,6-tetrachlorophenol|Oc1c(Cl)c(Cl)cc(Cl)c1Cl|11|231.893|4.0058|20.23|1|1|0.0|0|1|1|11|0|0.6695808979155974|0.1660482001531736|2.375106380253275|0.0365572768270818|1|0|False|1|1
32816|3,4,5-trichlorobenzene-1,2-diol|Oc1cc(Cl)c(Cl)c(Cl)c1O|11|213.447|3.0580000000000003|40.46|2|2|0.0|0|1|1|11|0|0.5135496459231782|0.2320278737509568|2.406195940692834|0.3167517624364455|1|0|True|1|1
32817|3,4,6-trichlorobenzene-1,2-diol|Oc1c(Cl)cc(Cl)c(Cl)c1O|11|213.447|3.0579999999999994|40.46|2|2|0.0|0|1|1|11|0|0.5135496459231781|0.2320278737509568|2.4417904461873405|-0.1653894720673818|1|0|True|1|1
32827|1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-phenylpropan-1-one|O=C(CC(c1ccccc1)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1|30|418.96800000000025|5.206400000000006|23.550000000000004|2|0|0.2692307692307692|6|4|3|30|2|0.5484403143041936|0.4219958862360704|2.324496684077129|-1.1514487573295669|0|0|False|1|1
32828|3-(4-chlorophenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one|O=C(CC(c1ccccc1)c1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1|30|439.3860000000002|5.864200000000006|23.550000000000004|2|0|0.24|5|4|3|30|2|0.4969896250502728|0.4218745683537408|2.415169676601847|-1.259120815706334|0|0|False|1|1
32829|2,4,6-tri(propan-2-yl)-1,3,5-triazine|CC(C)c1nc(C(C)C)nc(C(C)C)n1|15|207.321|3.2418000000000022|38.67|3|0|0.75|3|1|1|15|0|0.7633722007544222|0.2804504152237337|2.321038878498891|-0.4608488903868933|1|0|False|1|1
32836|1-(2,3,4,5,6-pentachlorophenyl)ethanone|CC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|14|292.376|5.1562|17.07|1|0|0.125|1|1|1|14|0|0.3969491995467695|0.1495533839156954|2.4853012450327974|-0.0945009489024571|0|0|False|1|1
32844|1-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethanone|CC(=O)N1CCC(c2ccc(CCN3CCOCC3)cc2)CC1|23|316.44500000000005|2.2872000000000003|32.78|3|0|0.631578947368421|4|3|1|23|0|0.8542662980930218|0.31558073127961|2.007048154144901|-1.1556330208936176|1|0|False|1|1
32845|1-[4-(2-morpholin-4-ium-4-ylethyl)-1-phenylpiperidin-4-yl]butan-1-one;dichloride|CCCC(=O)C1(CC[NH+]2CCOCC2)CCN(c2ccccc2)CC1|25|345.507|1.9476000000000009|33.980000000000004|3|1|0.6666666666666666|7|3|1|25|0|0.8201079569823899|0.4010902975609522|3.599285377377908|-0.4041921327649919|1|0|False|1|1
32846|1-[4-(2-morpholin-4-ylethyl)-1-phenylpiperidin-4-yl]butan-1-one|CCCC(=O)C1(CCN2CCOCC2)CCN(c2ccccc2)CC1|25|344.499|3.3647000000000027|32.78|4|0|0.6666666666666666|7|3|1|25|0|0.7592037793309577|0.3924922535077661|2.456294861044924|-0.7984208441720321|1|0|False|1|1
32848|[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]-phenylmethanone|O=C(c1ccccc1)N1CCC(c2ccc(CCN3CCOCC3)cc2)CC1|28|378.51600000000025|3.581100000000003|32.78|3|0|0.4583333333333333|5|4|2|28|0|0.7972387871199315|0.4891929855346122|1.955575107220588|-1.211301667218907|1|0|False|1|1
32854|(4-bromophenyl)methyl-trimethylazanium;bromide|C[N+](C)(C)Cc1ccc(Br)cc1|12|229.141|2.6553000000000013|0.0|0|0|0.4|2|1|1|12|0|0.6837097827355149|0.1842926085521556|2.221312715253992|-0.0537903086779083|1|0|False|1|1
32855|(4-bromophenyl)methyl-trimethylazanium|C[N+](C)(C)Cc1ccc(Br)cc1|12|229.141|2.6553000000000013|0.0|0|0|0.4|2|1|1|12|0|0.6837097827355149|0.1842926085521556|2.221312715253992|-0.0537903086779083|1|0|False|1|1
32861|(3-chloro-4-methoxyphenyl)urea|COc1ccc(NC(N)=O)cc1Cl|13|200.625|1.8392|64.35|2|2|0.125|2|1|1|13|0|0.7652716718675775|0.281305935353656|1.6128986511077272|-1.747157205311|1|0|False|1|1
32862|(2-heptoxy-2-oxo-1-phenylethyl)azanium;chloride|CCCCCCCOC(=O)C([NH3+])c1ccccc1|18|250.362|2.4832|53.94|2|1|0.5333333333333333|8|1|1|18|2|0.569001722283203|0.3241573528019896|2.886647003698604|-0.0175072774495722|1|0|False|1|1
32865|N,N-dimethyl-N'-octyl-2-pyridin-2-ylpropane-1,3-diamine|CCCCCCCCNCC(CN(C)C)c1ccccn1|21|291.483|3.6769000000000025|28.16|3|1|0.7222222222222222|12|1|1|21|2|0.5954996246919717|0.2729427769681529|2.805973614428451|-0.7182987941580237|1|0|False|1|1
32866|1,2-dimethyl-7-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;iodide|CC1c2cc(-c3ccccc3)ccc2CC[NH+]1C|18|238.354|2.4854000000000003|4.44|0|1|0.2941176470588235|1|3|2|18|4|0.7783071861311636|0.2916338016281624|3.709173553828608|0.0108188283963389|1|0|False|1|1
32867|1,2-dimethyl-7-phenyl-3,4-dihydro-1H-isoquinoline|CC1c2cc(-c3ccccc3)ccc2CCN1C|18|237.346|3.9025000000000025|3.24|1|0|0.2941176470588235|1|3|2|18|2|0.7267304249387854|0.273873942541025|2.3806738223550603|0.2627090348788222|1|0|False|1|1
32880|3-octylbenzenesulfonic acid|CCCCCCCCc1cccc(S(=O)(=O)O)c1|18|270.394|3.836300000000002|54.370000000000005|2|1|0.5714285714285714|8|1|1|18|0|0.5765825938349564|0.3349180151137961|1.80318004137653|-0.3020159075506555|1|0|False|1|1
32888|5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-one|CCc1c(C)[nH]c2c1C(=O)C(CN1CCC3(CC1)OCCO3)CC2|24|332.44400000000013|2.46952|54.56|4|1|0.7368421052631579|3|4|1|24|2|0.9237759218926244|0.4801133115660667|3.9019138622166967|-0.4035989277625251|1|0|False|1|1
32889|N-(2,6-dimethylphenyl)-4,5-dihydro-1,3-thiazol-2-amine|Cc1cccc(C)c1NC1=NCCS1|14|206.314|2.8181400000000005|24.39|3|1|0.3636363636363636|1|2|1|14|0|0.7637710157774656|0.2570368271663469|2.410321354922907|-1.2330578452124927|1|0|False|1|1
32890|N-[1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propylidene]hydroxylamine|CCC(=NO)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2|25|355.507|4.829300000000004|39.07000000000001|5|1|0.35|6|3|2|25|0|0.4575813708990067|0.7275087542957506|2.551335309849449|-1.1527819143524762|1|0|False|1|1
32911|4,6-dichloro-N-propyl-1,3,5-triazin-2-amine|CCCNc1nc(Cl)nc(Cl)n1|12|207.064|2.0003|50.7|4|1|0.5|3|1|1|12|0|0.8228512981742772|0.4104151346307783|2.323412890079167|-1.1521390661552833|1|0|False|1|1
32913|3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide|COc1ccc(C=CC(=O)NO)cc1OC|16|223.228|1.2224|67.79|4|2|0.1818181818181818|4|1|1|16|0|0.4572962169755805|0.4640921947673203|1.887618755068612|0.17515487042185|1|0|False|1|1
32914|3-(4-butoxy-3-methoxyphenyl)-N-hydroxyprop-2-enamide|CCCCOc1ccc(C=CC(=O)NO)cc1OC|19|265.309|2.3927000000000005|67.79|4|2|0.3571428571428571|7|1|1|19|0|0.34363779574638|0.5106660469195701|1.9823975647146472|-0.0092969733290736|1|0|False|1|1
32915|N-hydroxy-3-(4-methoxy-3-pentoxyphenyl)prop-2-enamide|CCCCCOc1cc(C=CC(=O)NO)ccc1OC|20|279.33600000000007|2.782800000000001|67.79|4|2|0.4|8|1|1|20|0|0.3321754134212402|0.5034152288235709|2.000174861325503|0.085449044530195|1|0|False|1|1
32917|3-(3-chloro-4-ethoxyphenyl)-N-hydroxyprop-2-enamide|CCOc1ccc(C=CC(=O)NO)cc1Cl|16|241.674|2.2573|58.56|3|2|0.1818181818181818|4|1|1|16|0|0.482983049404871|0.4055852043356875|2.0281949788448355|-0.6926311594230248|1|0|False|1|1
32918|3-(4-butoxy-3-ethoxyphenyl)-N-hydroxyprop-2-enamide|CCCCOc1ccc(C=CC(=O)NO)cc1OCC|20|279.33600000000007|2.782800000000001|67.79|4|2|0.4|8|1|1|20|0|0.3321754134212402|0.5034152288235709|2.039379256929898|-0.23134175857292|1|0|False|1|1
32919|3-(3-bromo-4-butoxyphenyl)-N-hydroxyprop-2-enamide|CCCCOc1ccc(C=CC(=O)NO)cc1Br|18|314.179|3.1466000000000003|58.56|3|2|0.3076923076923077|6|1|1|18|0|0.3669510066416933|0.4569164320608291|2.1218991182996074|-0.1624351098461555|1|0|False|1|1
32920|N-hydroxy-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide|CCCOc1ccc(C=CC(=O)NO)cc1OC|18|251.282|2.0026|67.79|4|2|0.3076923076923077|6|1|1|18|0|0.4607763525345911|0.501282585873015|1.9905711182996075|-0.0836028433403|1|0|False|1|1
32921|1,3-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea|CNC(=O)N(C)c1nnc(C(F)(F)F)s1|15|240.21|1.3325|58.120000000000005|4|1|0.5|1|1|1|15|0|0.8052458730603812|0.3733938018693163|2.9195769057861654|-1.8657326805026528|1|0|False|1|1
32928|2,3,4-tribromophenol|Oc1ccc(Br)c(Br)c1Br|10|330.801|3.6797|20.23|1|1|0.0|0|1|1|10|0|0.7194677472415376|0.1841350631396321|2.516565816379656|0.7158584070932901|1|0|False|1|1
32929|3,4,5-tribromophenol|Oc1cc(Br)c(Br)c(Br)c1|10|330.801|3.6797|20.23|1|1|0.0|0|1|1|10|0|0.7194677472415376|0.1841350631396321|2.658994810462495|0.5871119609565899|1|0|False|1|1
32930|2,3,5-tribromophenol|Oc1cc(Br)cc(Br)c1Br|10|330.801|3.6797|20.23|1|1|0.0|0|1|1|10|0|0.7194677472415376|0.1841350631396321|2.6148681832435603|0.5114857493409901|1|0|False|1|1
32931|2,4,5-tribromophenol|Oc1cc(Br)c(Br)cc1Br|10|330.801|3.6797|20.23|1|1|0.0|0|1|1|10|0|0.7194677472415376|0.1841350631396321|2.5237977690423783|0.54785828642419|1|0|False|1|1
32940|(4-chlorophenyl)-(4,5-dihydro-1H-imidazol-2-yl)-pyridin-2-ylmethanol|OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1|20|287.75|1.9726|57.510000000000005|4|2|0.2|3|3|2|20|2|0.907388183732892|0.6581837690885026|3.1157748344805585|-0.738653920786855|1|0|False|1|1
32941|diethyl-[2-(9-ethylfluorene-9-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C1(CC)c2ccccc2-c2ccccc21|25|338.47100000000006|2.831000000000002|30.74|2|1|0.4090909090909091|7|3|2|25|0|0.7871860493991188|0.4528430516022563|3.353129025992459|0.163671436303016|1|0|False|1|1
32945|5-benzamido-N-(4-ethoxyphenyl)-3-methyl-1,2-thiazole-4-carboxamide|CCOc1ccc(NC(=O)c2c(C)nsc2NC(=O)c2ccccc2)cc1|27|381.4570000000001|4.354820000000003|80.32|5|2|0.15|6|3|3|27|0|0.6649619826324736|0.9398457612562224|2.00315533246739|-1.7650007238017449|1|0|False|1|1
32946|diethyl-[3-(9H-fluorene-9-carbonyloxy)propyl]azanium;chloride|CC[NH+](CC)CCCOC(=O)C1c2ccccc2-c2ccccc21|24|324.4440000000001|2.656900000000001|30.74|2|1|0.3809523809523809|7|3|2|24|0|0.6269151734606604|0.4458352501284784|3.1354642421171093|-0.1878899447246041|1|0|False|1|1
32951|dimethyl-[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxypropan-2-yl]azanium;chloride|CC(CON=c1c2ccccc2ccc2ccccc12)[NH+](C)C|23|307.4170000000001|2.3583|26.03|2|1|0.25|4|3|3|23|2|0.7358564003353846|0.4475945981700178|3.5040533334036823|-0.1239529746349856|1|0|False|1|1
32952|N,N-dimethyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxypropan-2-amine|CC(CON=c1c2ccccc2ccc2ccccc12)N(C)C|23|306.4090000000001|3.775400000000003|24.83|3|0|0.25|4|3|3|23|2|0.6853792119321738|0.4594756473005059|2.8541169697673183|-0.3304988766614595|1|0|False|1|1
32955|diethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethyl]azanium;chloride|CC[NH+](CC)CCON=c1c2ccccc2ccc2ccccc12|24|321.4440000000001|2.7500000000000018|26.03|2|1|0.2857142857142857|6|3|3|24|0|0.5482215492636789|0.4713911911566087|3.2301077490449632|-0.148296916450925|1|0|False|1|1
32956|N,N-diethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine|CCN(CC)CCON=c1c2ccccc2ccc2ccccc12|24|320.4360000000001|4.167100000000003|24.83|3|0|0.2857142857142857|6|3|3|24|0|0.5029317007278371|0.482331932366773|2.3209574193746327|-0.5776827217595083|1|0|False|1|1
32957|N-(2-pyrrolidin-1-ium-1-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-imine;chloride|c1ccc2c(=NOCC[NH+]3CCCC3)c3ccccc3ccc2c1|24|319.428|2.5040000000000004|26.03|2|1|0.2857142857142857|4|4|3|24|0|0.5802513298749338|0.4540155906128145|3.4420924193746334|-0.1334845024574374|1|0|False|1|1
32958|N-(2-pyrrolidin-1-ylethoxy)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-imine|c1ccc2c(=NOCCN3CCCC3)c3ccccc3ccc2c1|24|318.42|3.921100000000002|24.83|3|0|0.2857142857142857|4|4|3|24|0|0.537857103031635|0.4654738639975425|2.231238573220788|-0.5465846817825208|1|0|False|1|1
32959|dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneazaniumyloxy)propyl]azanium;dichloride|C[NH+](C)CCCO[NH+]=c1c2ccccc2ccc2ccccc12|23|308.42500000000007|0.4405000000000012|27.64|1|2|0.25|5|3|3|23|0|0.5194788916044547|0.3792107058558572|3.676365260918725|0.0097402259466|1|0|False|1|1
32960|N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxypropan-1-amine|CN(C)CCCON=c1c2ccccc2ccc2ccccc12|23|306.40900000000005|3.777000000000003|24.83|3|0|0.25|5|3|3|23|0|0.5292266551500913|0.4708829638451723|2.266266753456039|-0.4127821977636174|1|0|False|1|1
32961|diethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxypropyl]azanium;perchlorate|CC[NH+](CC)CCCON=c1c2ccccc2ccc2ccccc12|25|335.47100000000006|3.140100000000002|26.03|2|1|0.3181818181818182|7|3|3|25|0|0.5209153749104052|0.4785716086782896|3.2501840075148927|-0.134691464448408|1|0|False|1|1
32962|N,N-diethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxypropan-1-amine|CCN(CC)CCCON=c1c2ccccc2ccc2ccccc12|25|334.4630000000001|4.557200000000004|24.83|3|0|0.3181818181818182|7|3|3|25|0|0.4673674650329497|0.4884112329840052|2.3290316365981383|-0.596123683900488|1|0|False|1|1
32969|3,6-dibutylnaphthalene-1-sulfonic acid|CCCCc1ccc2c(S(=O)(=O)O)cc(CCCC)cc2c1|22|320.454|4.7717000000000045|54.370000000000005|2|1|0.4444444444444444|7|2|2|22|0|0.74748717126655|0.5167532883568444|2.112848451764311|-0.0183465466701409|1|0|False|1|1
32971|2,5-bis(4-chloro-3-nitrophenyl)-1,3,4-oxadiazole|O=[N+]([O-])c1cc(-c2nnc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)ccc1Cl|25|381.1310000000001|4.5268000000000015|125.2|7|0|0.0|4|3|3|25|0|0.4801289660264597|0.5751723505743591|2.303459931828815|-1.19647214378424|1|0|False|1|1
32973|benzyl-dimethyl-[3-(5-methylfuran-2-yl)propyl]azanium;iodide|Cc1ccc(CCC[N+](C)(C)Cc2ccccc2)o1|19|258.38500000000005|3.797220000000003|13.14|1|0|0.4117647058823529|6|2|2|19|0|0.7183573228250906|0.2433689741248658|2.373677148652721|-0.2245528897737842|1|0|False|1|1
32974|benzyl-dimethyl-[3-(5-methylfuran-2-yl)propyl]azanium|Cc1ccc(CCC[N+](C)(C)Cc2ccccc2)o1|19|258.38500000000005|3.797220000000003|13.14|1|0|0.4117647058823529|6|2|2|19|0|0.7183573228250906|0.2433689741248658|2.373677148652721|-0.2245528897737842|1|0|False|1|1
32975|benzyl-[4-(furan-2-yl)butan-2-yl]-dimethylazanium;iodide|CC(CCc1ccco1)[N+](C)(C)Cc1ccccc1|19|258.38499999999993|3.877300000000004|13.14|1|0|0.4117647058823529|6|2|2|19|2|0.7167199566463116|0.2434292354588683|2.9807597067515683|-0.3018788845691|1|0|False|1|1
32976|benzyl-[4-(furan-2-yl)butan-2-yl]-dimethylazanium|CC(CCc1ccco1)[N+](C)(C)Cc1ccccc1|19|258.38499999999993|3.877300000000004|13.14|1|0|0.4117647058823529|6|2|2|19|2|0.7167199566463116|0.2434292354588683|2.9807597067515683|-0.3018788845691|1|0|False|1|1
32977|benzyl-[3-(furan-2-yl)-2-methylpropyl]-dimethylazanium;iodide|CC(Cc1ccco1)C[N+](C)(C)Cc1ccccc1|19|258.38499999999993|3.7348000000000026|13.14|1|0|0.4117647058823529|6|2|2|19|2|0.7194932757939293|0.2433175178196523|3.004752014443876|-0.1960586836428368|1|0|False|1|1
32978|benzyl-[3-(furan-2-yl)-2-methylpropyl]-dimethylazanium|CC(Cc1ccco1)C[N+](C)(C)Cc1ccccc1|19|258.38499999999993|3.7348000000000026|13.14|1|0|0.4117647058823529|6|2|2|19|2|0.7194932757939293|0.2433175178196523|3.004752014443876|-0.1960586836428368|1|0|False|1|1
32979|benzyl-[2-(furan-2-ylmethyl)butyl]-dimethylazanium;iodide|CCC(Cc1ccco1)C[N+](C)(C)Cc1ccccc1|20|272.412|4.124900000000004|13.14|1|0|0.4444444444444444|7|2|2|20|2|0.6908904254094808|0.2468035114587403|3.038097408820918|-0.2354750066702199|1|0|False|1|1
32980|benzyl-[2-(furan-2-ylmethyl)butyl]-dimethylazanium|CCC(Cc1ccco1)C[N+](C)(C)Cc1ccccc1|20|272.412|4.124900000000004|13.14|1|0|0.4444444444444444|7|2|2|20|2|0.6908904254094808|0.2468035114587403|3.038097408820918|-0.2354750066702199|1|0|False|1|1
32993|benzyl-[3-(furan-2-yl)propyl]-dimethylazanium;iodide|C[N+](C)(CCCc1ccco1)Cc1ccccc1|18|244.358|3.488800000000002|13.14|1|0|0.375|6|2|2|18|0|0.7089528177370327|0.2394247929848079|2.310887615341027|-0.2180952184661333|1|0|False|1|1
32994|benzyl-[3-(furan-2-yl)propyl]-dimethylazanium|C[N+](C)(CCCc1ccco1)Cc1ccccc1|18|244.358|3.488800000000002|13.14|1|0|0.375|6|2|2|18|0|0.7089528177370327|0.2394247929848079|2.310887615341027|-0.2180952184661333|1|0|False|1|1
32995|N-[2-(dimethylamino)-2-oxoethyl]-2-phenylacetamide|CN(C)C(=O)CNC(=O)Cc1ccccc1|16|220.272|0.4335|49.41|2|1|0.3333333333333333|4|1|1|16|0|0.7998041485370172|0.2966879205078888|1.6392911326909907|-1.535899313416237|1|0|False|1|1
33007|1-(2-ethylsulfonylethyl)-2-methyl-4-nitroimidazole|CCS(=O)(=O)CCn1cc([N+](=O)[O-])nc1C|16|247.276|0.5344199999999997|95.1|6|0|0.625|5|1|1|16|0|0.5584635043283492|0.3811247011266746|2.771289134688992|-2.3334330359110504|1|0|False|1|1
33012|7,12-dimethyl-8,9,10,11-tetrahydrobenzo[a]anthracene|Cc1c2c(c(C)c3c1ccc1ccccc13)CCCC2|20|260.38|5.488640000000005|0.0|0|0|0.3|0|4|3|20|0|0.468855079844459|0.2665087056469532|2.2085333020227367|0.0559424760762349|0|0|False|1|1
33013|3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)propyl-methylazanium;chloride|C[NH2+]CCCC1(c2ccccc2)SC(C)(C)c2ccccc21|22|312.502|3.885500000000003|16.61|1|1|0.4|5|3|2|22|2|0.8288268608410458|0.320960376233333|3.9850528017324898|0.1378858421202999|1|0|False|1|1
33014|3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)-N-methylpropan-1-amine|CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21|22|311.494|4.911700000000004|12.03|2|1|0.4|5|3|2|22|2|0.7872826382134601|0.3584298815953584|3.2814857687654566|0.2904641046194363|1|0|False|1|1
33020|4-tridecylbenzenesulfonic acid|CCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1|23|340.529|5.786800000000006|54.370000000000005|2|1|0.6842105263157895|13|1|1|23|0|0.3652378966914102|0.2758056191298527|1.8510538558140688|-0.0870536276362695|0|0|False|1|1
33025|6-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one|Cn1nc(-c2ccccc2)c2conc2c1=O|17|227.223|1.5884999999999998|60.92|5|0|0.0833333333333333|1|3|3|17|0|0.6329624540625274|0.5039648072502271|2.5092392662989536|-1.1505322472793882|1|0|False|1|1
33026|4,6-diphenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one|O=c1c2nocc2c(-c2ccccc2)nn1-c1ccccc1|22|289.29400000000004|3.040700000000001|60.92|5|0|0.0|2|4|4|22|0|0.5687977449187941|0.5224721224145867|2.298212587955988|-1.113527899752491|1|0|False|1|1
33027|3,6-dimethyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one|Cc1onc2c(=O)n(C)nc(-c3ccccc3)c12|18|241.25|1.89692|60.92|5|0|0.1538461538461538|1|3|3|18|0|0.6524284365616838|0.514270928072952|2.259477869430828|-1.5794648907921554|1|0|False|1|1
33028|3-methyl-4,6-diphenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one|Cc1onc2c(=O)n(-c3ccccc3)nc(-c3ccccc3)c12|23|303.3210000000001|3.349120000000002|60.92|5|0|0.0555555555555555|2|4|4|23|0|0.5695351696554002|0.5314120110478159|2.12675125403009|-1.4486380995662522|1|0|False|1|1
33029|4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one|O=c1[nH]nc(-c2ccccc2)c2conc12|16|213.196|1.5780999999999996|71.78|4|1|0.0|1|3|3|16|0|0.6656409162558985|0.5825671054041299|2.508496429521818|-1.0006771596876125|1|0|False|1|1
33036|(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine|CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1|19|274.795|3.818600000000002|16.130000000000003|2|0|0.3125|5|2|2|19|2|0.8240069237957237|0.307716642753065|2.4708648349566964|-1.3797422442355214|1|0|False|1|1
33039|1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O|17|244.222|-0.53708|84.32|5|2|0.6|2|2|1|17|6|0.731622172408428|0.4164645069121104|3.586677740401681|0.507872196497247|1|0|False|1|1
33041|3-(furan-2-yl)-N,N-dimethyl-1-phenylpropan-1-amine|CN(C)C(CCc1ccco1)c1ccccc1|17|229.323|3.515100000000002|16.380000000000003|2|0|0.3333333333333333|5|2|2|17|2|0.7796854072743583|0.2937985056141676|2.4570610185369937|-0.7325896706919588|1|0|False|1|1
33056|2-(dimethylhydrazinylidene)-1-(4-methoxyphenyl)ethanone|COc1ccc(C(=O)C=NN(C)C)cc1|15|206.245|1.4253|41.9|4|0|0.2727272727272727|4|1|1|15|0|0.4248697404962455|0.3421093119243107|2.222618672274836|-0.6509437609648534|1|0|False|1|1
33057|2-(dimethylhydrazinylidene)-1-(4-nitrophenyl)ethanone|CN(C)N=CC(=O)c1ccc([N+](=O)[O-])cc1|16|221.216|1.3249|75.81|5|0|0.2|4|1|1|16|0|0.3323659468733756|0.4007860872380946|2.4253094771372403|-1.228499399525175|1|0|False|1|1
33059|1-(4-methylphenyl)-2-pyrrolidin-1-yliminoethanone|Cc1ccc(C(=O)C=NN2CCCC2)cc1|16|216.284|2.2593200000000007|32.67|3|0|0.3846153846153846|3|2|1|16|0|0.5732021876060727|0.2687033000582338|2.281587940231274|-0.9397120428749938|1|0|False|1|1
33060|1-(4-methoxyphenyl)-2-pyrrolidin-1-yliminoethanone|COc1ccc(C(=O)C=NN2CCCC2)cc1|17|232.283|1.9595|41.9|4|0|0.3846153846153846|4|2|1|17|0|0.5883643913198141|0.3547541858841689|2.2401858911027226|-0.7369674947315823|1|0|False|1|1
33061|1-(4-chlorophenyl)-2-pyrrolidin-1-yliminoethanone|O=C(C=NN1CCCC1)c1ccc(Cl)cc1|16|236.70200000000003|2.604300000000001|32.67|3|0|0.3333333333333333|3|2|1|16|0|0.597063134265196|0.2754810400125243|2.302823726184453|-1.1146802413151935|1|0|False|1|1
33062|1-(4-nitrophenyl)-2-pyrrolidin-1-yliminoethanone|O=C(C=NN1CCCC1)c1ccc([N+](=O)[O-])cc1|18|247.254|1.8591|75.81|5|0|0.3333333333333333|4|2|1|18|0|0.3519768145553603|0.4160811432038196|2.417413616037164|-1.248363262411506|1|0|False|1|1
33063|1-(4-phenoxyphenyl)-2-pyrrolidin-1-yliminoethanone|O=C(C=NN1CCCC1)c1ccc(Oc2ccccc2)cc1|22|294.35400000000004|3.7432000000000025|41.900000000000006|4|0|0.2222222222222222|5|3|2|22|0|0.6228419101769818|0.5578960737684611|2.160426315766639|-0.7444294283061409|1|0|False|1|1
33064|1-phenyl-2-piperidin-1-yliminoethanone|O=C(C=NN1CCCCC1)c1ccccc1|16|216.284|2.341|32.67|3|0|0.3846153846153846|3|2|1|16|0|0.5735822059560148|0.268990036148059|2.2292195064448954|-0.7678396091463812|1|0|False|1|1
33065|1-(4-methylphenyl)-2-piperidin-1-yliminoethanone|Cc1ccc(C(=O)C=NN2CCCCC2)cc1|17|230.31099999999995|2.649420000000001|32.67|3|0|0.4285714285714285|3|2|1|17|0|0.5904312009027672|0.2738900730377107|2.2611303181042928|-0.9049013039411118|1|0|False|1|1
33066|1-(4-methoxyphenyl)-2-piperidin-1-yliminoethanone|COc1ccc(C(=O)C=NN2CCCCC2)cc1|18|246.30999999999992|2.349600000000001|41.9|4|0|0.4285714285714285|4|2|1|18|0|0.6046488256006618|0.3620999267017943|2.2267775561694307|-0.7153542717464388|1|0|False|1|1
33067|1-(4-chlorophenyl)-2-piperidin-1-yliminoethanone|O=C(C=NN1CCCCC1)c1ccc(Cl)cc1|17|250.729|2.994400000000001|32.67|3|0|0.3846153846153846|3|2|1|17|0|0.6103169430260383|0.280634586321524|2.2810659538970715|-1.069577255414241|1|0|False|1|1
33068|2,2-dichloro-N-(2,4-dibromophenyl)acetamide|O=C(Nc1ccc(Br)cc1Br)C(Cl)Cl|14|361.848|3.953800000000001|29.1|1|1|0.125|2|1|1|14|0|0.7937817471400457|0.230619714447197|2.158757508769062|-1.0932732145475|1|0|False|1|1
33070|1-(4-nitrophenyl)-2-piperidin-1-yliminoethanone|O=C(C=NN1CCCCC1)c1ccc([N+](=O)[O-])cc1|19|261.281|2.2492|75.81|5|0|0.3846153846153846|4|2|1|19|0|0.3603080139093993|0.4249332841065962|2.397546379421952|-1.200972010758216|1|0|False|1|1
33071|1-(4-phenylphenyl)-2-piperidin-1-yliminoethanone|O=C(C=NN1CCCCC1)c1ccc(-c2ccccc2)cc1|22|292.382|4.008000000000004|32.67|3|0|0.2631578947368421|4|3|2|22|0|0.6298433779852244|0.4394231118661626|2.119707972571373|-0.6737391152276863|1|0|False|1|1
33072|1-(4-phenylsulfanylphenyl)-2-piperidin-1-yliminoethanone|O=C(C=NN1CCCCC1)c1ccc(Sc2ccccc2)cc1|23|324.449|4.492200000000004|32.67|4|0|0.2631578947368421|5|3|2|23|0|0.5997927853579228|0.5412884182140035|2.35859656030415|-0.960308741705874|1|0|False|1|1
33073|1-(4-methylphenyl)-2-morpholin-4-yliminoethanone|Cc1ccc(C(=O)C=NN2CCOCC2)cc1|17|232.283|1.49572|41.900000000000006|4|0|0.3846153846153846|3|2|1|17|0|0.5855088065184888|0.3337711390866814|2.343984007272267|-1.1522377394739292|1|0|False|1|1
33074|1-(4-methoxyphenyl)-2-morpholin-4-yliminoethanone|COc1ccc(C(=O)C=NN2CCOCC2)cc1|18|248.28199999999995|1.1959|51.13|5|0|0.3846153846153846|4|2|1|18|0|0.5931263007860196|0.3879033940164986|2.304851224808484|-0.9489497941941|1|0|False|1|1
33075|1-(4-chlorophenyl)-2-morpholin-4-yliminoethanone|O=C(C=NN1CCOCC1)c1ccc(Cl)cc1|17|252.701|1.8407|41.900000000000006|4|0|0.3333333333333333|3|2|1|17|0|0.6089772399375434|0.3431033638314512|2.3639196430650458|-1.316913690947059|1|0|False|1|1
33076|2-morpholin-4-ylimino-1-(4-phenylphenyl)ethanone|O=C(C=NN1CCOCC1)c1ccc(-c2ccccc2)cc1|22|294.35400000000004|2.854300000000001|41.900000000000006|4|0|0.2222222222222222|4|3|2|22|0|0.6429865630299704|0.5415685321811714|2.182166907482614|-0.8648627245030454|1|0|False|1|1
33077|2-morpholin-4-ylimino-1-(4-phenoxyphenyl)ethanone|O=C(C=NN1CCOCC1)c1ccc(Oc2ccccc2)cc1|23|310.353|2.9796000000000014|51.13000000000001|5|0|0.2222222222222222|5|3|2|23|0|0.6291329292002619|0.6162011944685548|2.22763434310958|-0.9100041872953042|1|0|False|1|1
33079|2-(4-methylpiperazin-1-yl)imino-1-phenylethanone|CN1CCN(N=CC(=O)c2ccccc2)CC1|17|231.299|1.1025|35.91|4|0|0.3846153846153846|3|2|1|17|0|0.5771279705358962|0.3178831210009746|2.278610380898641|-0.8963918347181645|1|0|False|1|1
33080|1-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)iminoethanone|Cc1ccc(C(=O)C=NN2CCN(C)CC2)cc1|18|245.326|1.4109199999999995|35.910000000000004|4|0|0.4285714285714285|3|2|1|18|0|0.5964998279004137|0.3247342213304098|2.309831715584675|-1.0214892747725446|1|0|False|1|1
33082|2-(4-methylpiperazin-1-yl)imino-1-(4-phenoxyphenyl)ethanone|CN1CCN(N=CC(=O)c2ccc(Oc3ccccc3)cc2)CC1|24|323.3960000000001|2.894800000000001|45.14|5|0|0.2631578947368421|5|3|2|24|0|0.6268375764457214|0.6048795601232645|2.220264232561448|-0.8199418478166997|1|0|False|1|1
33084|1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)iminoethanone|COc1ccc(C(=O)C=NN2CCN(C)CC2)cc1|19|261.32499999999993|1.1110999999999998|45.14|5|0|0.4285714285714285|4|2|1|19|0|0.6014727593686634|0.3805838051546272|2.276936123011696|-0.8357821931759366|1|0|False|1|1
33086|1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)iminoethanone|CN1CCN(N=CC(=O)c2ccc(Cl)cc2)CC1|18|265.744|1.7559|35.91|4|0|0.3846153846153846|3|2|1|18|0|0.6171674107001538|0.3339713789892616|2.32898556173852|-1.1742244881060446|1|0|False|1|1
33088|2-(4-methylpiperazin-1-yl)imino-1-(4-nitrophenyl)ethanone|CN1CCN(N=CC(=O)c2ccc([N+](=O)[O-])cc2)CC1|20|276.29600000000005|1.0107|79.05|6|0|0.3846153846153846|4|2|1|20|0|0.3547517433034035|0.3947630463809137|2.442141619567261|-1.2885847824136405|1|0|False|1|1
33091|2-[(4-chlorophenyl)disulfanyl]benzoic acid|O=C(O)c1ccccc1SSc1ccc(Cl)cc1|18|296.79999999999995|4.837600000000002|37.3|3|1|0.0|4|2|2|18|0|0.8194142214911128|0.5444420635929192|2.0836778694308293|-0.7983437049500445|1|0|False|1|1
33096|1-chloro-2,3-dinitrobenzene|O=[N+]([O-])c1cccc(Cl)c1[N+](=O)[O-]|13|202.553|2.1564000000000005|86.28|4|0|0.0|2|1|1|13|0|0.5431080805091585|0.3362068225783896|2.2364085282893686|-1.3653477257964617|1|0|False|1|1
33097|4-chloro-1,2-dinitrobenzene|O=[N+]([O-])c1ccc(Cl)cc1[N+](=O)[O-]|13|202.553|2.1564|86.28|4|0|0.0|2|1|1|13|0|0.5431080805091585|0.3362068225783896|2.025592691185297|-1.4511459050783082|1|0|False|1|1
33098|1-chloro-3,5-dinitrobenzene|O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1|13|202.553|2.1564|86.28|4|0|0.0|2|1|1|13|0|0.5431080805091585|0.3362068225783896|2.1734044558911787|-1.2342077955953077|1|0|False|1|1
33100|1-chloro-2-(3-chlorophenyl)benzene|Clc1cccc(-c2ccccc2Cl)c1|14|223.102|4.660400000000003|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.4020755856921383|-1.1392451071816498|1|0|False|1|1
33111|9-methylacridine-2,7-diamine|Cc1c2cc(N)ccc2nc2ccc(N)cc12|17|223.279|2.8608200000000004|64.92999999999999|3|2|0.0714285714285714|0|3|3|17|0|0.4546761400060206|0.4961781395850959|2.1644598510713244|-0.3188827259790824|1|0|False|1|1
33116|1-aminoanthracene-9,10-dione;2-aminoanthracene-9,10-dione|Nc1ccc2c(c1)C(=O)c1ccccc1C2=O|17|223.231|2.0442|60.16|3|1|0.0|0|3|2|17|0|0.5931316338727307|0.4359402675358783|1.823651197225173|0.1464981721213117|1|0|True|1|1
33122|2-bromo-3-chlorobenzoic acid;2-bromo-4-chlorobenzoic acid;2-bromo-6-chlorobenzoic acid;3-bromo-2-chlorobenzoic acid;3-bromo-5-chlorobenzoic acid;5-bromo-2-chlorobenzoic acid|O=C(O)c1c(Cl)cccc1Br|11|235.464|2.800700000000001|37.3|1|1|0.0|1|1|1|11|0|0.8125554584901639|0.199268867528304|1.943906967596963|-0.8255506025623|1|0|False|1|1
33123|2-bromo-3-chlorobenzoic acid|O=C(O)c1cccc(Cl)c1Br|11|235.464|2.800700000000001|37.3|1|1|0.0|1|1|1|11|0|0.8125554584901639|0.199268867528304|2.0286311055279995|-0.7369999300449819|1|0|False|1|1
33124|3-bromo-2-chlorobenzoic acid|O=C(O)c1cccc(Br)c1Cl|11|235.464|2.800700000000001|37.3|1|1|0.0|1|1|1|11|0|0.8125554584901639|0.199268867528304|2.0093085591089004|-0.5899258094871636|1|0|False|1|1
33125|2-bromo-6-chlorobenzoic acid|O=C(O)c1c(Cl)cccc1Br|11|235.464|2.800700000000001|37.3|1|1|0.0|1|1|1|11|0|0.8125554584901639|0.199268867528304|1.943906967596963|-0.8255506025623|1|0|False|1|1
33126|2-bromo-4-chlorobenzoic acid|O=C(O)c1ccc(Cl)cc1Br|11|235.464|2.8007|37.3|1|1|0.0|1|1|1|11|0|0.8125554584901639|0.199268867528304|1.7775287182600934|-0.9238425134298|1|0|False|1|1
33127|5-bromo-2-chlorobenzoic acid|O=C(O)c1cc(Br)ccc1Cl|11|235.464|2.800700000000001|37.3|1|1|0.0|1|1|1|11|0|0.8125554584901639|0.199268867528304|1.60659556176142|-1.315321484969618|1|0|False|1|1
33128|3-bromo-5-chlorobenzoic acid|O=C(O)c1cc(Cl)cc(Br)c1|11|235.464|2.800700000000001|37.3|1|1|0.0|1|1|1|11|0|0.8125554584901639|0.199268867528304|1.8756024583131463|-0.78045099363|1|0|False|1|1
33137|(4,5-dichloro-1H-pyrrol-2-yl)-(2,6-dihydroxyphenyl)methanone|O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O|17|272.08700000000005|2.9637000000000007|73.32000000000001|3|3|0.0|2|2|2|17|0|0.7356306647794457|0.4873793795566921|2.669317083512796|0.1452354553973353|1|0|False|1|1
33141|benzyl-(N'-benzylcarbamimidoyl)azanium;chloride|NC(=NCc1ccccc1)[NH2+]Cc1ccccc1|18|240.33|1.2648999999999997|54.99|1|2|0.1333333333333333|4|2|2|18|0|0.6133773126913641|0.3779065635047625|2.812593655309767|-0.2468345773695333|1|0|False|1|1
33142|1,2-dibenzylguanidine|NC(=NCc1ccccc1)NCc1ccccc1|18|239.322|2.2911|50.41|1|2|0.1333333333333333|4|2|2|18|0|0.6350441854531299|0.376493295311431|1.7810917685173155|-0.6283076258787555|1|0|False|1|1
33143|benzyl-[(benzylazaniumyl)-benzylazaniumylidenemethyl]azanium;trichloride|c1ccc(C[NH+]=C([NH2+]Cc2ccccc2)[NH2+]Cc2ccccc2)cc1|25|332.47100000000006|0.1504000000000032|47.19|0|3|0.1363636363636363|6|3|3|25|0|0.4251866209653894|0.3628653993712126|3.49487477843185|-0.082975381428884|1|0|False|1|1
33144|1,2,3-tribenzylguanidine|c1ccc(CN=C(NCc2ccccc2)NCc2ccccc2)cc1|25|329.44700000000006|4.122200000000003|36.42|1|2|0.1363636363636363|6|3|3|25|0|0.527027237565458|0.4386165475278077|1.851286470739544|-0.5149822349171639|1|0|False|1|1
33145|[amino-[(2-chlorophenyl)methylamino]methylidene]-benzylazanium;iodide|NC(NCc1ccccc1Cl)=[NH+]Cc1ccccc1|19|274.775|1.0250999999999997|52.02|0|3|0.1333333333333333|4|2|2|19|0|0.5761020466703294|0.3139807910188458|2.7259840484196225|-1.0309780070899996|1|0|False|1|1
33146|2-benzyl-1-[(2-chlorophenyl)methyl]guanidine|NC(=NCc1ccccc1)NCc1ccccc1Cl|19|273.767|2.944500000000001|50.41|1|2|0.1333333333333333|4|2|2|19|0|0.6646770025497677|0.3932560972453296|1.9367507617063355|-1.1582242866317891|1|0|False|1|1
33147|2,4-dichloro-6-prop-2-enylsulfanyl-1,3,5-triazine|C=CCSc1nc(Cl)nc(Cl)n1|12|222.1|2.4565|38.67|4|0|0.1666666666666666|3|1|1|12|0|0.5811832808627089|0.3280405494861904|2.852063239729516|-1.1011319848409415|1|0|False|1|1
33148|2-benzylsulfanyl-4,6-dichloro-1,3,5-triazine|Clc1nc(Cl)nc(SCc2ccccc2)n1|16|272.16|3.4707000000000017|38.67|4|0|0.1|3|2|2|16|0|0.8017947631497149|0.4927179723333056|2.071767538893482|-1.3949887225251314|1|0|False|1|1
33160|2-(1,3-diphenylbut-2-enylideneamino)guanidine|CC(=CC(=NN=C(N)N)c1ccccc1)c1ccccc1|21|278.3590000000001|2.7676000000000016|76.75999999999999|2|2|0.0588235294117647|4|2|2|21|0|0.5122830454036593|0.5035398786633845|2.4061359281244776|-0.1596736374317095|1|0|False|1|1
33162|2-[[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine|NC(N)=NN=C(c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1|24|375.181|4.038000000000002|76.76|2|2|0.0666666666666666|3|2|2|24|0|0.4827171758732715|0.5289025201178394|2.4101703187829173|-1.0360606596718167|1|0|False|1|1
33168|(7-methoxy-3-methyl-4-oxo-2-phenylchromen-8-yl)methylazanium;chloride|COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1C[NH3+]|22|296.34600000000006|2.51892|67.08|3|1|0.1666666666666666|3|3|3|22|0|0.8072633457435467|0.6412158300971562|2.65615263758378|0.3554524876629409|1|0|False|1|1
33169|8-(aminomethyl)-7-methoxy-3-methyl-2-phenylchromen-4-one|COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN|22|295.3380000000001|3.2357200000000006|65.46|4|1|0.1666666666666666|3|3|3|22|0|0.8053042189357833|0.7462960118066669|2.2332598336135554|0.3553422417209637|1|0|False|1|1
33174|2-(benzylamino)-4-(diethylamino)-4-oxobutanoic acid|CCN(CC)C(=O)CC(NCc1ccccc1)C(=O)O|20|278.35200000000003|1.4878999999999991|69.64|3|2|0.4666666666666667|8|1|1|20|2|0.7556038499504354|0.426046283045866|2.379374390786321|-0.8914409105127049|1|0|False|1|1
33175|2,4-bis(benzylamino)-4-oxobutanoic acid|O=C(CC(NCc1ccccc1)C(=O)O)NCc1ccccc1|23|312.369|1.9358999999999995|78.43|3|3|0.2222222222222222|8|2|2|23|2|0.6958615079102635|0.5717595616718105|2.1361099767603235|-0.6057531882715782|1|0|False|1|1
33176|2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid|COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1|25|357.7930000000001|3.9273200000000026|68.53|4|1|0.1578947368421052|5|3|3|25|0|0.7023986860653546|0.8648463981882776|2.080219798049552|-0.7264462153471557|1|0|False|1|1
33177|2-[3-(4-fluorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid|COc1ccc2c(C(=O)c3ccc(F)cc3)c(C)n(CC(=O)O)c2c1|25|341.3380000000001|3.4130200000000013|68.53|4|1|0.1578947368421052|5|3|3|25|0|0.7222219353692927|0.8503668120693362|2.085401068952562|-0.8163204802507156|1|0|False|1|1
33179|(4-butoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone|CCCCOc1ccc(C(=O)c2ccccc2O)c(O)c1|21|286.327|3.507700000000004|66.76|4|2|0.2352941176470588|6|2|2|21|0|0.6296779615353572|0.7448642988966261|1.89605066084938|-0.1571456671525143|1|0|False|1|1
33182|2,4-bis[(4-aminophenyl)methyl]aniline|Nc1ccc(Cc2ccc(N)c(Cc3ccc(N)cc3)c2)cc1|23|303.409|3.6148000000000016|78.06|3|3|0.1|4|3|3|23|0|0.6441705434314563|0.6345397542762059|2.0497083044423654|0.0618721732508174|0|0|True|1|1
33183|8-decylsulfanyl-1,3,7-trimethylpurine-2,6-dione|CCCCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C|25|366.5310000000001|3.203500000000002|61.82|7|0|0.7222222222222222|10|2|2|25|0|0.4784358992062875|0.4351703377455186|2.399660600725136|-1.197235216973476|1|0|False|1|1
33188|9-(bromomethyl)-10-chloroanthracene|Clc1c2ccccc2c(CBr)c2ccccc12|17|305.602|5.541300000000002|0.0|0|0|0.0666666666666666|1|3|3|17|0|0.4087711433415532|0.2914224401007494|2.0976552788578253|-0.2372383319147587|0|0|False|1|1
33192|1,3-bis(4-nitrophenyl)prop-2-en-1-one|O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1|22|298.2540000000001|3.3991000000000025|103.35|5|0|0.0|5|2|2|22|0|0.363963486461225|0.625804866713468|1.954714025534802|-0.5031725027534545|1|0|False|1|1
33196|1,2-bis[(4-chlorophenyl)methylideneamino]guanidine|NC(=NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1|22|334.21000000000004|3.2657000000000016|75.13|3|2|0.0|4|2|2|22|0|0.5115069982081821|0.6561117787881591|2.3307870934504944|-1.2879183844834363|1|0|False|1|1
33199|8,9-dimethylfluoranthene|Cc1cc2c(cc1C)-c1cccc3cccc-2c13|18|230.31|5.104040000000003|0.0|0|0|0.1111111111111111|0|4|3|18|0|0.3938151155817476|0.258235039344906|1.904423118299606|-0.1068774136525777|0|0|False|1|1
33200|4-[2-[2-(diethylamino)ethoxy]ethyl]aniline|CCN(CC)CCOCCc1ccc(N)cc1|17|236.359|2.1697|38.49|3|1|0.5714285714285714|8|1|1|17|0|0.5551308670159941|0.3580002804457198|1.9887810049174792|-0.8898545676129411|1|0|True|1|1
33201|3-[2-[2-(diethylamino)ethoxy]ethyl]aniline|CCN(CC)CCOCCc1cccc(N)c1|17|236.359|2.1697000000000006|38.49|3|1|0.5714285714285714|8|1|1|17|0|0.5551308670159941|0.3580002804457198|2.058375235686711|-1.0868866026948|1|0|False|1|1
33202|4-[3-[2-(diethylamino)ethoxy]propyl]aniline|CCN(CC)CCOCCCc1ccc(N)cc1|18|250.386|2.5598|38.49|3|1|0.6|9|1|1|18|0|0.5405476927235623|0.3246360833773034|1.9888561499738149|-0.863512470028811|1|0|True|1|1
33203|4-[2-[2-(dimethylamino)ethoxy]ethyl]aniline|CN(C)CCOCCc1ccc(N)cc1|15|208.305|1.3894999999999993|38.49|3|1|0.5|6|1|1|15|0|0.5669144051916695|0.3556335465973581|1.9222034484742456|-0.6257337602034666|1|0|True|1|1
33204|4-[2-[2-[di(propan-2-yl)amino]ethoxy]ethyl]aniline|CC(C)N(CCOCCc1ccc(N)cc1)C(C)C|19|264.413|2.9467000000000017|38.49|3|1|0.625|8|1|1|19|0|0.579337615388094|0.3721312656912531|2.1806770500333936|-0.6629467571463947|1|0|True|1|1
33205|4-[2-[2-(diethylamino)ethoxy]propyl]aniline|CCN(CC)CCOC(C)Cc1ccc(N)cc1|18|250.386|2.5582000000000003|38.49|3|1|0.6|8|1|1|18|2|0.7206484912704559|0.3651847113201915|2.618109266142042|-0.4450424599522778|1|0|True|1|1
33225|1-benzyl-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)indole|CN1CCC=C(c2cc3ccccc3n2Cc2ccccc2)C1|23|302.42100000000005|4.408500000000004|8.17|2|0|0.238095238095238|3|4|3|23|0|0.6955823162830423|0.2706406682409709|2.3261660173177248|-0.4727425552435391|1|0|True|1|1
33226|3-chlorofluoranthene|Clc1ccc2c3c(cccc13)-c1ccccc1-2|17|236.701|5.140600000000003|0.0|0|0|0.0|0|4|3|17|0|0.3965535960349519|0.2598464087363127|1.791478274148247|-0.5526712905994647|0|0|False|1|1
33227|N,N,4-trimethyl-3-naphthalen-1-ylhexan-1-amine|CCC(C)C(CCN(C)C)c1cccc2ccccc12|20|269.432|4.921200000000005|3.24|1|0|0.4736842105263157|6|2|2|20|4|0.7190827663961662|0.3586333999162334|2.8705117085197625|-0.4746231224657549|1|0|False|1|1
33228|dimethyl(3-naphthalen-1-ylpropyl)azanium;chloride|C[NH+](C)CCCc1cccc2ccccc12|16|214.332|1.9169|4.44|0|1|0.3333333333333333|4|2|2|16|0|0.79284779585457|0.3450000100173175|2.854927070666058|-0.1261049968622875|1|0|False|1|1
33229|N,N-dimethyl-3-naphthalen-1-ylpropan-1-amine|CN(C)CCCc1cccc2ccccc12|16|213.324|3.3340000000000023|3.24|1|0|0.3333333333333333|4|2|2|16|0|0.7526622130596065|0.3258157581701983|1.640619378358366|-0.7025245836532248|1|0|False|1|1
33230|N,N-diethyl-4-methyl-3-naphthalen-1-ylpentan-1-amine|CCN(CC)CCC(c1cccc2ccccc12)C(C)C|21|283.45900000000006|5.3113000000000055|3.24|1|0|0.5|7|2|2|21|2|0.6652029597444143|0.3632302943587278|2.58299519200342|-0.5990299324729856|0|0|False|1|1
33231|N,N-dimethyl-3-naphthalen-1-ylpentan-1-amine|CCC(CCN(C)C)c1cccc2ccccc12|18|241.37800000000004|4.285100000000004|3.24|1|0|0.4117647058823529|5|2|2|18|2|0.7547065172571414|0.3448961047257747|2.4386859177257527|-0.5736539072608999|1|0|False|1|1
33232|N,N,N',N'-tetramethyl-3-naphthalen-1-ylpentane-1,5-diamine|CN(C)CCC(CCN(C)C)c1cccc2ccccc12|21|284.44700000000006|3.826800000000002|6.48|2|0|0.4736842105263157|7|2|2|21|0|0.7622649778879469|0.221215595440751|2.20380137792891|-0.3572912499013618|1|0|False|1|1
33233|N,N-dimethyl-3-naphthalen-1-ylbutan-1-amine|CC(CCN(C)C)c1cccc2ccccc12|17|227.351|3.895000000000003|3.24|1|0|0.375|4|2|2|17|2|0.7655145619954579|0.331314400042643|2.3357840758368376|-0.4055818930384176|1|0|False|1|1
33234|ethyl-methyl-(3-naphthalen-1-ylpropyl)azanium;chloride|CC[NH+](C)CCCc1cccc2ccccc12|17|228.359|2.3070000000000004|4.44|0|1|0.375|5|2|2|17|2|0.8007704675411985|0.3607678333440592|3.3638032477363664|-0.2209146984020941|1|0|False|1|1
33235|N-ethyl-N-methyl-3-naphthalen-1-ylpropan-1-amine|CCN(C)CCCc1cccc2ccccc12|17|227.35100000000003|3.724100000000002|3.24|1|0|0.375|5|2|2|17|0|0.7521154326923434|0.3393519750376387|1.7835312600195223|-1.0217020439462705|1|0|False|1|1
33236|diethyl(3-naphthalen-1-ylpropyl)azanium;chloride|CC[NH+](CC)CCCc1cccc2ccccc12|18|242.386|2.6971000000000007|4.44|0|1|0.4117647058823529|6|2|2|18|0|0.7941893647456412|0.3709014417570836|3.0319154259919143|-0.2287156964311444|1|0|False|1|1
33237|N,N-diethyl-3-naphthalen-1-ylpropan-1-amine|CCN(CC)CCCc1cccc2ccccc12|18|241.37800000000004|4.114200000000004|3.24|1|0|0.4117647058823529|6|2|2|18|0|0.7352409444825804|0.3477063889146891|1.7500757810215006|-0.924971938188922|1|0|False|1|1
33244|4-bromo-N'-phenylbenzohydrazide|O=C(NNc1ccccc1)c1ccc(Br)cc1|17|291.148|3.2060000000000013|41.13|2|2|0.0|3|2|2|17|0|0.8525804116312298|0.4331256032506785|1.578113677601937|-1.6152470565064116|1|0|False|1|1
33252|9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol|CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(CO)CC21|24|330.4680000000001|4.708200000000005|49.69|3|2|0.6190476190476191|5|3|1|24|4|0.6071187005955163|0.4464382023314241|3.586555689399791|2.3394816263722964|1|0|False|1|1
33254|4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine;dihydrochloride|Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1|22|298.39000000000004|2.19612|50.28|5|1|0.4117647058823529|5|3|2|22|0|0.916821499116238|0.7165856519582935|2.1589096293761045|-1.7678465196234958|1|0|False|1|1
33255|(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1|29|454.5190000000002|-0.6360799999999995|156.08999999999995|12|2|0.4285714285714285|7|4|2|29|4|0.4051904538567724|0.3538151260387385|3.715066208543949|-1.8467375542020896|0|0|False|1|1
33258|disodium;6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate|COc1cc(S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)[O-])ccc12|30|450.45000000000016|3.0860200000000013|168.58|10|1|0.1111111111111111|5|3|3|30|0|0.4565056764040563|0.4449079670324056|3.3601048019689603|-0.5729593772894866|1|0|True|1|1
33259|6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid|COc1cc(S(=O)(=O)O)c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12|30|452.4660000000001|3.771220000000001|162.92|8|3|0.1111111111111111|5|3|3|30|0|0.3888740366675355|0.5276658361609653|2.8144005284646862|-0.5418092165597532|1|0|True|1|1
33262|N,N-dimethyl-N'-[5-[2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-oxadiazol-2-yl]methanimidamide|CN(C)C=Nc1nnc(C=Cc2ccc([N+](=O)[O-])o2)o1|20|277.24000000000007|1.9626|110.8|7|0|0.1818181818181818|5|2|2|20|0|0.3551578765775253|0.4930654856331125|3.398945465721108|-1.32801477908664|1|0|False|1|1
33263|2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol|CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1|26|351.49400000000014|5.501300000000006|50.94|4|1|0.4545454545454545|5|3|3|26|0|0.6599866110032653|0.8151402792145431|2.649496011673844|-0.7186789521277652|0|0|False|1|1
33269|magnesium;3-(2,4-dimethoxyphenyl)but-2-enoate|COc1ccc(C(C)=CC(=O)[O-])c(OC)c1|16|221.232|0.857|58.59|4|0|0.25|4|1|1|16|0|0.7073238545648918|0.3720070054454626|2.5490973125576346|-0.266093202205875|1|0|False|1|1
33270|3-(2,4-dimethoxyphenyl)but-2-enoic acid|COc1ccc(C(C)=CC(=O)O)c(OC)c1|16|222.24|2.1917|55.760000000000005|3|1|0.25|4|1|1|16|0|0.7932321841185824|0.3881657509400893|2.0219742356345574|0.2117779849774375|1|0|False|1|1
33277|3-N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine|Nn1cnnc1NN=Cc1ccc(N(CCCl)CCCl)cc1|22|342.23400000000004|1.7218999999999995|84.36|7|2|0.3076923076923077|8|2|2|22|0|0.3302869487223244|0.6458702381666738|2.9417321483955465|-1.7861806138765235|1|0|True|1|1
33278|2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)-methylamino]ethyl-dimethyl-(2-phenylethyl)azanium;bromide|CN(CC[N+](C)(C)CCc1ccccc1)C(=O)C(O)(c1ccccc1)c1cccs1|30|423.6020000000001|3.7615000000000016|40.540000000000006|3|1|0.32|9|3|3|30|2|0.5325524564670151|0.6038125425380435|3.183661266553478|-0.4358229431221731|1|0|False|1|1
33279|2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)-methylamino]ethyl-dimethyl-(2-phenylethyl)azanium|CN(CC[N+](C)(C)CCc1ccccc1)C(=O)C(O)(c1ccccc1)c1cccs1|30|423.6020000000001|3.7615000000000016|40.540000000000006|3|1|0.32|9|3|3|30|2|0.5325524564670151|0.6038125425380435|3.183661266553478|-0.4358229431221731|1|0|False|1|1
33280|2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)-methylamino]ethyl-trimethylazanium;bromide|CN(CC[N+](C)(C)C)C(=O)C(O)(c1ccccc1)c1cccs1|23|333.47700000000003|2.1486|40.540000000000006|3|1|0.3888888888888889|6|2|2|23|2|0.823088117588059|0.5886011586173295|3.226416470266818|-0.5722765214688171|1|0|False|1|1
33281|2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)-methylamino]ethyl-trimethylazanium|CN(CC[N+](C)(C)C)C(=O)C(O)(c1ccccc1)c1cccs1|23|333.47700000000003|2.1486|40.540000000000006|3|1|0.3888888888888889|6|2|2|23|2|0.823088117588059|0.5886011586173295|3.226416470266818|-0.5722765214688171|1|0|False|1|1
33282|diethyl-[2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)-methylamino]ethyl]-methylazanium;bromide|CC[N+](C)(CC)CCN(C)C(=O)C(O)(c1ccccc1)c1cccs1|25|361.53100000000006|2.9288000000000016|40.540000000000006|3|1|0.45|8|2|2|25|2|0.7346211018648772|0.5881500500617369|3.379883404085968|-0.6175315062233279|1|0|False|1|1
33283|diethyl-[2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)-methylamino]ethyl]-methylazanium|CC[N+](C)(CC)CCN(C)C(=O)C(O)(c1ccccc1)c1cccs1|25|361.53100000000006|2.9288000000000016|40.540000000000006|3|1|0.45|8|2|2|25|2|0.7346211018648772|0.5881500500617369|3.379883404085968|-0.6175315062233279|1|0|False|1|1
33284|diethyl-[2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)amino]ethyl]-methylazanium;bromide|CC[N+](C)(CC)CCNC(=O)C(O)(c1ccccc1)c1cccs1|24|347.5040000000001|2.5866000000000007|49.33|3|2|0.4210526315789473|8|2|2|24|2|0.7212939872169276|0.6166841740131471|3.248295920833602|-0.6513112028956748|1|0|False|1|1
33285|diethyl-[2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)amino]ethyl]-methylazanium|CC[N+](C)(CC)CCNC(=O)C(O)(c1ccccc1)c1cccs1|24|347.5040000000001|2.5866000000000007|49.33|3|2|0.4210526315789473|8|2|2|24|2|0.7212939872169276|0.6166841740131471|3.248295920833602|-0.6513112028956748|1|0|False|1|1
33288|4-chloro-3-[2-[2-(diethylamino)ethoxy]ethyl]aniline|CCN(CC)CCOCCc1cc(N)ccc1Cl|18|270.804|2.8231|38.49|3|1|0.5714285714285714|8|1|1|18|0|0.5831517539250346|0.3741495618909144|2.2211095798380693|-1.2713689736664449|1|0|False|1|1
33293|4,6-dimethyl-7-(methylamino)chromen-2-one|CNc1cc2oc(=O)cc(C)c2cc1C|15|203.241|2.4515400000000005|42.24|3|1|0.25|1|2|2|15|0|0.7237207124033342|0.4121438681616522|2.2151856516369364|-0.3203956759427866|1|0|False|1|1
33294|di(propan-2-yloxy)phosphorylsulfanylmethylbenzene|CC(C)OP(=O)(OC(C)C)SCc1ccccc1|18|288.349|4.877900000000004|35.53|4|0|0.5384615384615384|7|1|1|18|0|0.6699409820283218|0.3792265507685554|2.67231244326036|-0.4165959840053499|1|0|False|1|1
33296|N-[4-(2,2-dicyanoethenyl)phenyl]acetamide|CC(=O)Nc1ccc(C=C(C#N)C#N)cc1|16|211.224|2.07556|76.68|3|1|0.0833333333333333|2|1|1|16|0|0.7605049452672688|0.3498220435719274|2.222078894928752|-1.3440304434585495|1|0|True|1|1
33306|4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one|CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12|21|286.283|3.095400000000001|65.11|5|0|0.3125|3|4|3|21|2|0.5465179006847264|0.6413936404721786|3.2647845009995065|1.82013859980109|1|0|False|1|1
33307|2-[4-[(2-butoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;iodide|CCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1|31|427.5650000000003|4.761000000000005|64.63|4|1|0.44|12|2|2|31|0|0.3012870552326296|0.6131521956070923|2.316348796440593|-0.7778704701559418|1|0|False|1|1
33308|2-[4-[(2-butoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium|CCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1|31|427.5650000000003|4.761000000000005|64.63|4|1|0.44|12|2|2|31|0|0.3012870552326296|0.6131521956070923|2.316348796440593|-0.7778704701559418|1|0|False|1|1
33311|N,N-dimethyl-3-(1-phenyl-3H-2-benzothiophen-1-yl)propan-1-amine|CN(C)CCCC1(c2ccccc2)SCc2ccccc21|21|297.46700000000004|4.518800000000004|3.24|2|0|0.3684210526315789|5|3|2|21|2|0.7980766221457097|0.4393033714551065|3.1156157960173543|-0.0873911309839476|1|0|False|1|1
33312|methyl-[3-(1-phenyl-3H-2-benzothiophen-1-yl)propyl]azanium;chloride|C[NH2+]CCCC1(c2ccccc2)SCc2ccccc21|20|284.44800000000004|3.150400000000002|16.61|1|1|0.3333333333333333|5|3|2|20|2|0.8345027521380172|0.3104511729409083|3.9197839249809374|0.093193030511155|1|0|False|1|1
33313|N-methyl-3-(1-phenyl-3H-2-benzothiophen-1-yl)propan-1-amine|CNCCCC1(c2ccccc2)SCc2ccccc21|20|283.44|4.176600000000003|12.03|2|1|0.3333333333333333|5|3|2|20|2|0.8263230195875773|0.3476757899536691|3.1685174321517344|0.2610291192602049|1|0|False|1|1
33315|N,N-dimethyl-3-(3-methyl-1-phenyl-3H-2-benzothiophen-1-yl)propan-1-amine|CC1SC(CCCN(C)C)(c2ccccc2)c2ccccc21|22|311.494|5.079800000000005|3.24|2|0|0.4|5|3|2|22|4|0.7572989398759647|0.4458556578989795|3.455913226359037|-0.0649108426569272|0|0|False|1|1
33317|3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1(c2ccccc2)SC(C)(C)c2ccccc21|23|325.5210000000001|5.253900000000005|3.24|2|0|0.4285714285714285|5|3|2|23|2|0.7380249619722472|0.4522443325661271|3.232489944484908|-0.0289385145321478|0|0|False|1|1
33319|N-methyl-3-(3-methyl-1-phenyl-3H-2-benzothiophen-1-yl)propan-1-amine|CNCCCC1(c2ccccc2)SC(C)c2ccccc21|21|297.46700000000004|4.737600000000004|12.03|2|1|0.3684210526315789|5|3|2|21|4|0.800184913070913|0.3531582708943542|3.5080536301196723|0.2679884570197429|1|0|False|1|1
33321|1-[3-(dimethylamino)propyl]-3,3-dimethyl-2-benzothiophene-1-carboxamide|CN(C)CCCC1(C(N)=O)SC(C)(C)c2ccccc21|20|292.44800000000004|2.690900000000001|46.33|3|1|0.5625|5|2|1|20|2|0.90737007033077|0.4126454625963138|3.468349635541566|-0.105780085005815|1|0|False|1|1
33326|3-[3,3-dimethyl-1-(phenylcarbamoyl)-2-benzothiophen-1-yl]propyl-dimethylazanium;chloride|C[NH+](C)CCCC1(C(=O)Nc2ccccc2)SC(C)(C)c2ccccc21|26|369.55400000000014|3.427200000000004|33.54|2|2|0.4090909090909091|6|3|2|26|2|0.8179154585855957|0.4850534485996837|3.894416438149088|-0.2327892532880692|1|0|False|1|1
33327|1-[3-(dimethylamino)propyl]-3,3-dimethyl-N-phenyl-2-benzothiophene-1-carboxamide|CN(C)CCCC1(C(=O)Nc2ccccc2)SC(C)(C)c2ccccc21|26|368.54600000000016|4.844300000000004|32.34|3|1|0.4090909090909091|6|3|2|26|2|0.791374505358622|0.5828508465833798|3.1485563749246417|-0.476796622255569|1|0|False|1|1
33329|1-[1-[3-(dimethylamino)propyl]-3,3-dimethyl-2-benzothiophen-1-yl]ethanone|CC(=O)C1(CCCN(C)C)SC(C)(C)c2ccccc21|20|291.46000000000004|3.794600000000002|20.31|3|0|0.5882352941176471|5|2|1|20|2|0.8228938445872449|0.2856515388829278|3.426175276567207|0.0593224762130599|1|0|False|1|1
33331|3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)-N,N-diethylpropan-1-amine|CCN(CC)CCCC1(c2ccccc2)SC(C)(C)c2ccccc21|25|353.57500000000016|6.034100000000007|3.24|2|0|0.4782608695652174|7|3|2|25|2|0.5972922784982877|0.4664488201010595|3.248948023239013|-0.242987495327536|0|0|False|1|1
33332|4,6-dichloro-N-dodecyl-1,3,5-triazin-2-amine|CCCCCCCCCCCCNc1nc(Cl)nc(Cl)n1|21|333.307|5.511200000000005|50.7|4|1|0.8|12|1|1|21|0|0.5123519297424289|0.3837211761235101|2.1940936204321684|-0.4982654758103998|0|0|False|1|1
33334|1-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylurea|COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1|21|299.3550000000001|3.948900000000002|63.25|4|2|0.0666666666666666|3|3|3|21|0|0.769424167933142|0.7579129486311355|1.7380022585153991|-2.302121613339896|1|0|False|1|1
33336|1,2,3-trimethyl-4-prop-1-enylnaphthalene|CC=Cc1c(C)c(C)c(C)c2ccccc12|16|210.32|4.798160000000004|0.0|0|0|0.25|1|2|2|16|0|0.6340087100461578|0.2400719409466997|2.2886788949287524|0.2368357384811437|1|0|False|1|1
33339|(2R,3R)-2,3-dihydroxybutanedioic acid;1-methyl-2-[2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine|Cc1ccsc1C=CC1=NCCCN1C|15|220.34099999999995|2.803720000000001|15.6|3|0|0.4166666666666667|2|2|1|15|0|0.7480315007675341|0.2132222989486862|3.149168181415723|-0.9892839034404534|1|0|False|1|1
33341|2-(6-methoxynaphthalen-2-yl)propan-1-ol|COc1ccc2cc(C(C)CO)ccc2c1|16|216.28|2.9442000000000013|29.46|2|1|0.2857142857142857|3|2|2|16|2|0.8543525397105082|0.3627534161598529|2.285879238575383|0.3705263759758188|1|0|False|1|1
33342|2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium;2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate|CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C|20|280.388|1.5670199999999996|39.97|3|1|0.5625|6|1|1|20|0|0.6349375400555829|0.3890092336304611|3.260287058091002|0.15100099379337|1|0|False|1|1
33349|[2-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]methanol|CN(C)CCOC(c1ccccc1)c1ccccc1CO|21|285.38700000000006|2.846500000000002|32.7|3|1|0.3333333333333333|7|2|2|21|2|0.8488520614549373|0.5332818075556046|2.5603289990438345|-0.2709925902820333|1|0|False|1|1
33351|N-[2-(4-methylphenyl)propan-2-yl]-2-(propylamino)acetamide|CCCNCC(=O)NC(C)(C)c1ccc(C)cc1|18|248.37|2.3459200000000004|41.13|2|2|0.5333333333333333|6|1|1|18|0|0.7587417753686019|0.3167688145312721|2.067964562569621|-1.300433357614489|1|0|False|1|1
33353|2,2,2-trifluoro-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)C(F)(F)F)CC2|32|453.4130000000002|3.414000000000001|83.09|6|1|0.3636363636363636|5|3|2|32|2|0.7473341253445343|0.8113495482598645|3.1045008875858526|0.5185604959915469|1|0|False|1|1
33354|2-fluoro-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CF)CC2|30|417.4330000000002|2.821200000000001|83.09|6|1|0.3636363636363636|6|3|2|30|2|0.7783912970983919|0.8018608305747864|3.095132432665891|0.5211769634534499|1|0|False|1|1
33355|2-(N-(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)anilino)ethyl-trimethylazanium;bromide|C[N+](C)(C)CCN(C(=O)C(O)(c1ccccc1)c1cccs1)c1ccccc1|28|395.54800000000006|3.7234000000000034|40.540000000000006|3|1|0.2608695652173913|7|3|3|28|2|0.6195690357565647|0.690282539131961|3.162541969038691|-0.7326023884837427|1|0|False|1|1
33356|2-(N-(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)anilino)ethyl-trimethylazanium|C[N+](C)(C)CCN(C(=O)C(O)(c1ccccc1)c1cccs1)c1ccccc1|28|395.54800000000006|3.7234000000000034|40.540000000000006|3|1|0.2608695652173913|7|3|3|28|2|0.6195690357565647|0.690282539131961|3.162541969038691|-0.7326023884837427|1|0|False|1|1
33359|trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium;iodide|CC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C|21|299.463|4.384000000000004|3.24|2|0|0.3333333333333333|3|3|2|21|2|0.7736193383848755|0.4074500784001495|2.975275504910851|-0.525756955558638|1|0|True|1|1
33361|N-hydroxy-3-(4-propoxyphenyl)prop-2-enamide|CCCOc1ccc(C=CC(=O)NO)cc1|16|221.256|1.994|58.56|3|2|0.25|5|1|1|16|0|0.4539162269749517|0.4054726384056155|1.90401001380987|-0.2641048500244812|1|0|False|1|1
33362|3-(4-butoxyphenyl)-N-hydroxyprop-2-enamide|CCCCOc1ccc(C=CC(=O)NO)cc1|17|235.283|2.3841|58.56|3|2|0.3076923076923077|6|1|1|17|0|0.3442916874027292|0.4172116603810882|1.8933896587636347|-0.1704393478540411|1|0|False|1|1
33363|N-(4-butylphenyl)-1-(4-methoxyphenyl)methanimine|CCCCc1ccc(N=Cc2ccc(OC)cc2)cc1|20|267.372|4.788400000000004|21.59|2|0|0.2777777777777778|6|2|2|20|0|0.6895753294011521|0.3281860798386105|1.8354916574604017|-0.7913604986817149|1|0|False|1|1
33364|N-hydroxy-3-(4-pentoxyphenyl)prop-2-enamide|CCCCCOc1ccc(C=CC(=O)NO)cc1|18|249.31|2.7742000000000004|58.56|3|2|0.3571428571428571|7|1|1|18|0|0.337935305246976|0.4244098930380457|1.899285109249833|-0.0785455844691889|1|0|False|1|1
33365|3-(3-chloro-4-propoxyphenyl)-N-hydroxyprop-2-enamide|CCCOc1ccc(C=CC(=O)NO)cc1Cl|17|255.701|2.6474|58.56|3|2|0.25|5|1|1|17|0|0.4831171100824731|0.4239145178527006|2.075842686586874|-0.5913273264329648|1|0|False|1|1
33366|3-[3-chloro-4-(3-methylbutoxy)phenyl]-N-hydroxyprop-2-enamide|CC(C)CCOc1ccc(C=CC(=O)NO)cc1Cl|19|283.755|3.283500000000001|58.56|3|2|0.3571428571428571|6|1|1|19|0|0.4784268333618685|0.4429344241147361|2.157615215713868|-0.400713007780521|1|0|False|1|1
33367|3-(4-ethoxy-3-methoxyphenyl)-N-hydroxyprop-2-enamide|CCOc1ccc(C=CC(=O)NO)cc1OC|17|237.255|1.6124999999999998|67.79|4|2|0.25|5|1|1|17|0|0.4635825191997199|0.4864162616651848|1.936688840433028|-0.1490814812666705|1|0|False|1|1
33368|N-hydroxy-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide|C=CCOc1ccc(C=CC(=O)NO)cc1OC|18|249.266|1.7786|67.79|4|2|0.1538461538461538|6|1|1|18|0|0.3488337094903248|0.498354187839001|2.1848603490688383|0.0448748689774222|1|0|False|1|1
33369|3-(3-ethoxy-4-propoxyphenyl)-N-hydroxyprop-2-enamide|CCCOc1ccc(C=CC(=O)NO)cc1OCC|19|265.309|2.3927000000000005|67.79|4|2|0.3571428571428571|7|1|1|19|0|0.4510624094307895|0.5106660469195701|2.046823979808988|-0.3134233609648105|1|0|False|1|1
33370|N-hydroxy-3-(4-methoxy-3-methylphenyl)prop-2-enamide|COc1ccc(C=CC(=O)NO)cc1C|15|207.229|1.52222|58.56|3|2|0.1818181818181818|3|1|1|15|0|0.4485866862471096|0.3669784818151716|2.0144468148639536|-0.0347013963652933|1|0|False|1|1
33371|3-(4-ethoxy-3-methylphenyl)-N-hydroxyprop-2-enamide|CCOc1ccc(C=CC(=O)NO)cc1C|16|221.256|1.91232|58.56|3|2|0.25|4|1|1|16|0|0.4636261693146185|0.3951368849405418|2.0310554683553264|-0.380131600912775|1|0|False|1|1
33372|N-hydroxy-3-(3-methyl-4-propoxyphenyl)prop-2-enamide|CCCOc1ccc(C=CC(=O)NO)cc1C|17|235.283|2.302420000000001|58.56|3|2|0.3076923076923077|5|1|1|17|0|0.4674844121455311|0.4132855831565737|2.0785205916605243|-0.2972100948939059|1|0|False|1|1
33373|3-(4-butoxy-3-methylphenyl)-N-hydroxyprop-2-enamide|CCCCOc1ccc(C=CC(=O)NO)cc1C|18|249.31|2.692520000000001|58.56|3|2|0.3571428571428571|6|1|1|18|0|0.3525337328737146|0.4249610852268382|2.0609261952226845|-0.2069090514624111|1|0|False|1|1
33374|3-(4-butoxy-3-fluorophenyl)-N-hydroxyprop-2-enamide|CCCCOc1ccc(C=CC(=O)NO)cc1F|18|253.273|2.5232|58.56|3|2|0.3076923076923077|6|1|1|18|0|0.3542895774332101|0.4260280862779285|2.097336041376531|-0.5824796756781334|1|0|False|1|1
33375|N-hydroxy-2-methyl-3-(4-pentoxyphenyl)prop-2-enamide|CCCCCOc1ccc(C=C(C)C(=O)NO)cc1|19|263.337|3.164300000000001|58.56|3|2|0.4|7|1|1|19|0|0.343664346113551|0.432219479721882|2.119808885469366|-0.2057183643926525|1|0|False|1|1
33376|3-(3-butoxy-4-methoxyphenyl)-N-hydroxyprop-2-enamide|CCCCOc1cc(C=CC(=O)NO)ccc1OC|19|265.309|2.3927000000000005|67.79|4|2|0.3571428571428571|7|1|1|19|0|0.34363779574638|0.5106660469195701|1.9941171583285813|0.0118596051331894|1|0|False|1|1
33378|1-hydroxy-4-[(2-methylphenyl)diazenyl]naphthalene-2-carboxylic acid|Cc1ccccc1N=Nc1cc(C(=O)O)c(O)c2ccccc12|23|306.321|4.967420000000003|82.25|4|2|0.0555555555555555|3|3|3|23|0|0.670244958760062|0.7746787449923533|2.326839654630639|-0.2242132696499304|1|0|True|1|1
33379|6-methyl-2-N,4-N-dipropyl-1,3,5-triazine-2,4-diamine|CCCNc1nc(C)nc(NCCC)n1|15|209.297|1.82382|62.73|5|2|0.7|6|1|1|15|0|0.7479768466899902|0.4908809685078979|2.261645206716004|-1.1340337218661802|1|0|False|1|1
33380|2-N,4-N-dibutyl-6-methyl-1,3,5-triazine-2,4-diamine|CCCCNc1nc(C)nc(NCCCC)n1|17|237.351|2.60402|62.73|5|2|0.75|8|1|1|17|0|0.6804264847878925|0.4928388665328118|2.2168011972251698|-0.9823525085359234|1|0|False|1|1
33381|2-N,4-N-di(butan-2-yl)-6-methyl-1,3,5-triazine-2,4-diamine|CCC(C)Nc1nc(C)nc(NC(C)CC)n1|17|237.351|2.600820000000001|62.73|5|2|0.75|6|1|1|17|4|0.7959536991235225|0.5107801573625551|3.178087315800223|-0.9820863730890704|1|0|False|1|1
33382|2-N,4-N-dihexyl-6-methyl-1,3,5-triazine-2,4-diamine|CCCCCCNc1nc(C)nc(NCCCCCC)n1|21|293.459|4.164420000000003|62.73|5|2|0.8125|12|1|1|21|0|0.5664250376962051|0.4045737957877761|2.1989236204321685|-0.6499243821975094|1|0|False|1|1
33383|2-N,4-N-didodecyl-6-methyl-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCCNc1nc(C)nc(NCCCCCCCCCCCC)n1|33|461.78300000000047|8.845620000000004|62.73|5|2|0.8928571428571429|24|1|1|33|0|0.1504914901255541|0.4357002170621605|2.181538462316057|-0.4135882432165969|0|0|False|1|1
33384|6-methyl-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine|C=CCNc1nc(C)nc(NCC=C)n1|15|205.265|1.3758199999999998|62.73|5|2|0.3|6|1|1|15|0|0.6867848823793348|0.4848474039296202|2.8036298221006195|-1.007236380380513|1|0|False|1|1
33385|2-N,2-N,4-N,4-N-tetraethyl-6-methyl-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(C)nc(N(CC)CC)n1|17|237.351|1.87242|45.150000000000006|5|0|0.75|6|1|1|17|0|0.7555372003364864|0.389012130946375|2.557340829332196|-1.0280023520760415|1|0|False|1|1
33386|2-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazine|Cc1nc(N2CCCCC2)nc(N2CCCCC2)n1|19|261.37299999999993|2.16062|45.150000000000006|5|0|0.7857142857142857|2|3|1|19|0|0.8160593507238285|0.3407542547563971|2.158906635832208|-1.0413975032608846|1|0|False|1|1
33387|4-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine|Cc1nc(N2CCOCC2)nc(N2CCOCC2)n1|19|265.31699999999995|-0.1467799999999997|63.61|7|0|0.75|2|3|1|19|0|0.7367161708916362|0.2923459165779608|2.3182709215464943|-1.2873406037221948|1|0|False|1|1
33388|2-[[4-[2-hydroxyethyl(methyl)amino]-6-methyl-1,3,5-triazin-2-yl]-methylamino]ethanol|Cc1nc(N(C)CCO)nc(N(C)CCO)n1|17|241.295|-0.9629799999999992|85.61|7|2|0.7|6|1|1|17|0|0.6628998865554744|0.4021276322988246|2.7969756119408906|-0.9372586383195706|1|0|False|1|1
33389|2-N,4-N-dimethyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CNc1nc(NC)nc(C(Cl)(Cl)Cl)n1|14|256.524|1.7816999999999998|62.73|5|2|0.5|2|1|1|14|0|0.7899555491852647|0.4374098990286925|3.0315030389145914|-0.6111735391711216|1|0|False|1|1
33390|2-N,4-N-diethyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(C(Cl)(Cl)Cl)n1|16|284.57800000000003|2.5619000000000005|62.73|5|2|0.625|4|1|1|16|0|0.8321286356645469|0.519118661550542|2.845598207012017|-0.7630912986482936|1|0|False|1|1
33391|2-N,4-N-dipropyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCCNc1nc(NCCC)nc(C(Cl)(Cl)Cl)n1|18|312.632|3.342100000000001|62.73|5|2|0.7|6|1|1|18|0|0.7888239563295439|0.5562793850787492|2.7109262580170324|-0.8438170489581501|1|0|False|1|1
33392|2-N,4-N-dibutyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCCCNc1nc(NCCCC)nc(C(Cl)(Cl)Cl)n1|20|340.686|4.122300000000003|62.73|5|2|0.75|8|1|1|20|0|0.5502850711286572|0.5537143869018758|2.640602228957871|-0.743909684918235|1|0|False|1|1
33393|2-N,4-N-dihexyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCCCCCNc1nc(NCCCCCC)nc(C(Cl)(Cl)Cl)n1|24|396.7939999999999|5.682700000000005|62.73|5|2|0.8125|12|1|1|24|0|0.3511716552070385|0.4445180765303158|2.5790594400405347|-0.4927755449750708|0|0|False|1|1
33395|2-N,4-N-bis(prop-2-enyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|C=CCNc1nc(NCC=C)nc(C(Cl)(Cl)Cl)n1|18|308.6|2.894100000000001|62.73|5|2|0.3|6|1|1|18|0|0.624798117747702|0.5522317459871067|3.1754844997752745|-0.7409446718889944|1|0|False|1|1
33396|2-N,2-N,4-N,4-N-tetraethyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(N(CC)CC)nc(C(Cl)(Cl)Cl)n1|20|340.686|3.3907000000000025|45.150000000000006|5|0|0.75|6|1|1|20|0|0.7427644256740306|0.4403006219424355|2.937167464477069|-0.7697301864020348|1|0|False|1|1
33397|2,4-di(piperidin-1-yl)-6-(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(N2CCCCC2)nc(N2CCCCC2)n1|22|364.7080000000002|3.6789000000000014|45.150000000000006|5|0|0.7857142857142857|2|3|1|22|0|0.7490831285248155|0.3830700818995189|2.5546442363076345|-0.8632621620936818|1|0|False|1|1
33398|2-[[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethanol|OCCNc1nc(NCCO)nc(C(Cl)(Cl)Cl)n1|18|316.576|0.5066999999999999|103.19|7|4|0.625|6|1|1|18|0|0.5668648154426336|0.3076224048978102|2.890022019398508|-0.6312619781607166|1|0|False|1|1
33399|3-[[4-(3-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-1-ol|OCCCNc1nc(NCCCO)nc(C(Cl)(Cl)Cl)n1|20|344.62999999999994|1.2869|103.19|7|4|0.7|8|1|1|20|0|0.4159815568506769|0.3105992845318638|2.835294256929899|-0.5264865165323449|1|0|False|1|1
33400|1-[[4-(2-hydroxypropylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propan-2-ol|CC(O)CNc1nc(NCC(C)O)nc(C(Cl)(Cl)Cl)n1|20|344.62999999999994|1.2836999999999998|103.19|7|4|0.7|6|1|1|20|4|0.576430337702518|0.3218959218505366|3.679342902797182|-0.3367241804260599|1|0|False|1|1
33401|2-[[4-[2-hydroxyethyl(methyl)amino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-methylamino]ethanol|CN(CCO)c1nc(N(C)CCO)nc(C(Cl)(Cl)Cl)n1|20|344.62999999999994|0.5552999999999997|85.61|7|2|0.7|6|1|1|20|0|0.7291010560874229|0.4627705509628958|3.145152370137448|-0.6925980297090348|1|0|False|1|1
33402|3-[[4-(2-cyanoethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|N#CCCNc1nc(NCCC#N)nc(C(Cl)(Cl)Cl)n1|20|334.598|2.34946|110.31|7|2|0.5|6|1|1|20|0|0.6064849103902046|0.4540991003656189|3.127115795391438|-0.9612616490952448|1|0|False|1|1
33405|6-ethyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CCc1nc(NC(C)C)nc(NC(C)C)n1|16|223.324|2.0746|62.73|5|2|0.7272727272727273|5|1|1|16|0|0.7998252520364295|0.4957601905826176|2.50818353796014|-1.0624213025838187|1|0|False|1|1
33406|6-ethyl-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine|CCc1nc(NCC(C)C)nc(NCC(C)C)n1|18|251.378|2.5698000000000008|62.73|5|2|0.7692307692307693|7|1|1|18|0|0.7795514068964919|0.5172620533552365|2.4580785343121665|-0.9824532575430668|1|0|False|1|1
33407|2-N,2-N,4-N,4-N,6-pentaethyl-1,3,5-triazine-2,4-diamine|CCc1nc(N(CC)CC)nc(N(CC)CC)n1|18|251.378|2.1264000000000003|45.150000000000006|5|0|0.7692307692307693|7|1|1|18|0|0.7425538059859166|0.3956408997546892|2.588627984861617|-1.1606757659045388|1|0|False|1|1
33409|2-N,4-N-diethyl-6-propyl-1,3,5-triazine-2,4-diamine|CCCc1nc(NCC)nc(NCC)n1|15|209.297|1.6876999999999998|62.73|5|2|0.7|6|1|1|15|0|0.7461327240555017|0.4897122259076311|2.3987122396830376|-1.10185748463698|1|0|False|1|1
33410|2-N,4-N,6-tripropyl-1,3,5-triazine-2,4-diamine|CCCNc1nc(CCC)nc(NCCC)n1|17|237.351|2.4679|62.73|5|2|0.75|8|1|1|17|0|0.7269334579709474|0.4920944613816298|2.311857927994403|-1.1572669187541005|1|0|False|1|1
33411|2-N,4-N-di(propan-2-yl)-6-propyl-1,3,5-triazine-2,4-diamine|CCCc1nc(NC(C)C)nc(NC(C)C)n1|17|237.351|2.464700000000001|62.73|5|2|0.75|6|1|1|17|0|0.7954698194735704|0.5100068486289556|2.489178621974336|-0.9396281905664764|1|0|False|1|1
33412|2-N,4-N-dibutyl-6-propyl-1,3,5-triazine-2,4-diamine|CCCCNc1nc(CCC)nc(NCCCC)n1|19|265.4049999999999|3.2481000000000018|62.73|5|2|0.7857142857142857|10|1|1|19|0|0.6358173177898568|0.4053498169764826|2.2797899691655417|-1.019106549259879|1|0|False|1|1
33413|2-N,4-N-bis(2-methylpropyl)-6-propyl-1,3,5-triazine-2,4-diamine|CCCc1nc(NCC(C)C)nc(NCC(C)C)n1|19|265.405|2.959900000000001|62.73|5|2|0.7857142857142857|8|1|1|19|0|0.7563626658283034|0.5096204458780355|2.4511190618677112|-0.876794580740221|1|0|False|1|1
33415|2-N,4-N-diethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(C(C)C)n1|15|209.297|1.8586|62.73|5|2|0.7|5|1|1|15|0|0.7746457749544593|0.4870515206846327|2.458263325182904|-0.99359027386236|1|0|False|1|1
33416|2-N,4-N,6-tri(propan-2-yl)-1,3,5-triazine-2,4-diamine|CC(C)Nc1nc(NC(C)C)nc(C(C)C)n1|17|237.351|2.635600000000001|62.73|5|2|0.75|5|1|1|17|0|0.823955081868064|0.5066825371571934|2.544275812609788|-0.8339809221824881|1|0|False|1|1
33417|2-N,4-N-bis(2-methylpropyl)-6-propan-2-yl-1,3,5-triazine-2,4-diamine|CC(C)CNc1nc(NCC(C)C)nc(C(C)C)n1|19|265.405|3.1308000000000016|62.73|5|2|0.7857142857142857|7|1|1|19|0|0.792759544493609|0.5277525090830171|2.497922246691939|-0.7888078247520737|1|0|False|1|1
33418|6-butyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCCCc1nc(NCC)nc(NCC)n1|16|223.324|2.0778|62.73|5|2|0.7272727272727273|7|1|1|16|0|0.7406783623813448|0.4989373858131017|2.37275155227141|-0.9830290866165436|1|0|False|1|1
33419|6-butyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CCCCc1nc(NC(C)C)nc(NC(C)C)n1|18|251.378|2.854800000000001|62.73|5|2|0.7692307692307693|7|1|1|18|0|0.7799143520290832|0.5186958886902083|2.466013228189716|-0.8430156864411166|1|0|False|1|1
33421|2-N,4-N-diethyl-6-(2-methylpropyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(CC(C)C)nc(NCC)n1|16|223.324|1.9337|62.73|5|2|0.7272727272727273|6|1|1|16|0|0.7712943179808602|0.4988580715891064|2.456985188635045|-0.8868494239525125|1|0|False|1|1
33422|6-(2-methylpropyl)-2-N,4-N-dipropyl-1,3,5-triazine-2,4-diamine|CCCNc1nc(CC(C)C)nc(NCCC)n1|18|251.378|2.7139000000000006|62.73|5|2|0.7692307692307693|8|1|1|18|0|0.743523618959111|0.5008537191523281|2.3727111182996072|-0.9538242714507892|1|0|False|1|1
33423|2-N,4-N-dibutyl-6-(2-methylpropyl)-1,3,5-triazine-2,4-diamine|CCCCNc1nc(CC(C)C)nc(NCCCC)n1|20|279.432|3.494100000000002|62.73|5|2|0.8|10|1|1|20|0|0.6418589664997038|0.4121131268379857|2.340864421765064|-0.84291618516161|1|0|False|1|1
33424|2-N,4-N,6-tris(2-methylpropyl)-1,3,5-triazine-2,4-diamine|CC(C)CNc1nc(CC(C)C)nc(NCC(C)C)n1|20|279.432|3.205900000000001|62.73|5|2|0.8|8|1|1|20|0|0.7648270286488291|0.5183453117036964|2.5070824620581043|-0.7191631285608101|1|0|False|1|1
33425|6-butan-2-yl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(C(C)CC)n1|16|223.324|2.2487000000000004|62.73|5|2|0.7272727272727273|6|1|1|16|2|0.7741291342285757|0.5011903791755314|2.9952833644495094|-0.7373610496348248|1|0|False|1|1
33426|6-butan-2-yl-2-N,4-N-dipropyl-1,3,5-triazine-2,4-diamine|CCCNc1nc(NCCC)nc(C(C)CC)n1|18|251.378|3.028900000000002|62.73|5|2|0.7692307692307693|8|1|1|18|2|0.7432826063301343|0.5022002465350147|2.8964308046035807|-0.8209457165017332|1|0|False|1|1
33427|2-N,4-N-dimethyl-6-pentyl-1,3,5-triazine-2,4-diamine|CCCCCc1nc(NC)nc(NC)n1|15|209.29700000000005|1.6876999999999998|62.73|5|2|0.7|6|1|1|15|0|0.6979775869011259|0.4897122259076311|2.428270481441279|-0.6677205669219132|1|0|False|1|1
33428|2-N,4-N-diethyl-6-pentyl-1,3,5-triazine-2,4-diamine|CCCCCc1nc(NCC)nc(NCC)n1|17|237.351|2.4679|62.73|5|2|0.75|8|1|1|17|0|0.6800174345315416|0.4920944613816298|2.3466463895328644|-0.7863431679710411|1|0|False|1|1
33429|6-pentyl-2-N,4-N-dipropyl-1,3,5-triazine-2,4-diamine|CCCCCc1nc(NCCC)nc(NCCC)n1|19|265.405|3.2481000000000018|62.73|5|2|0.7857142857142857|10|1|1|19|0|0.6358173177898568|0.4053498169764826|2.2886002255758005|-0.8691320634090897|1|0|False|1|1
33430|2-N,4-N-dibutyl-6-pentyl-1,3,5-triazine-2,4-diamine|CCCCCc1nc(NCCCC)nc(NCCCC)n1|21|293.459|4.028300000000002|62.73|5|2|0.8125|12|1|1|21|0|0.5696940076740677|0.4044570611015634|2.274424389662938|-0.7988006858168907|1|0|False|1|1
33431|2-N,4-N-bis(2-methylpropyl)-6-pentyl-1,3,5-triazine-2,4-diamine|CCCCCc1nc(NCC(C)C)nc(NCC(C)C)n1|21|293.45900000000006|3.740100000000002|62.73|5|2|0.8125|10|1|1|21|0|0.6434176190206999|0.4188226400325946|2.4259192172491453|-0.6428127914293904|1|0|False|1|1
33432|2-N,4-N-diethyl-6-nonyl-1,3,5-triazine-2,4-diamine|CCCCCCCCCc1nc(NCC)nc(NCC)n1|21|293.45900000000006|4.028300000000002|62.73|5|2|0.8125|12|1|1|21|0|0.5696940076740677|0.4044570611015634|2.321658235816784|-0.5857818652375094|1|0|False|1|1
33433|2-N,4-N-diethyl-6-heptadecyl-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCCCCCCCc1nc(NCC)nc(NCC)n1|29|405.67500000000007|7.149100000000007|62.73|5|2|0.875|20|1|1|29|0|0.2254952023721596|0.4415820759570176|2.300173599296487|-0.4241868679306103|0|0|False|1|1
33434|2-N,4-N-dimethyl-6-(tribromomethyl)-1,3,5-triazine-2,4-diamine|CNc1nc(NC)nc(C(Br)(Br)Br)n1|14|389.877|2.25|62.73|5|2|0.5|2|1|1|14|0|0.7595337550332508|0.5019373413646241|3.2955005441120964|-0.5114365236995071|1|0|False|1|1
33435|6-(2-chloroethyl)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(CCCl)nc(NCC)n1|15|229.715|1.5164999999999995|62.73|5|2|0.6666666666666666|6|1|1|15|0|0.7245861205387308|0.4982543064013924|2.633071580342378|-0.9768006450003068|1|0|False|1|1
33441|1-ethoxy-4-[1-(4-ethoxyphenyl)-2-nitropropyl]benzene|CCOc1ccc(C(c2ccc(OCC)cc2)C(C)[N+](=O)[O-])cc1|24|329.396|4.281100000000004|61.6|4|0|0.3684210526315789|8|2|2|24|2|0.5354869644836096|0.6167313751535565|2.590878469628091|-0.4572641743305623|1|0|False|1|1
33442|1-ethoxy-4-[1-(4-ethoxyphenyl)-2-nitrobutyl]benzene|CCOc1ccc(C(c2ccc(OCC)cc2)C(CC)[N+](=O)[O-])cc1|25|343.42300000000006|4.671200000000004|61.6|4|0|0.4|9|2|2|25|2|0.4901306592172387|0.5560186422244991|2.705383098304792|-0.4249114077135598|1|0|False|1|1
33443|2-N-butan-2-yl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)CC)nc(OC)n1|16|225.296|1.5223999999999998|71.96000000000001|6|2|0.7|6|1|1|16|2|0.764505510012432|0.4709069316329669|2.9014756721418173|-1.225774118325075|1|0|False|1|1
33444|6-methyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|Cc1nc(NC(C)C)nc(NC(C)C)n1|15|209.297|1.82062|62.73|5|2|0.7|4|1|1|15|0|0.7916381757221993|0.4749507828975227|2.465687734188533|-0.8784047211264066|1|0|False|1|1
33445|2-N,4-N-di(propan-2-yl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CC(C)Nc1nc(NC(C)C)nc(C(Cl)(Cl)Cl)n1|18|312.632|3.338900000000001|62.73|5|2|0.7|4|1|1|18|0|0.834943351673835|0.5382467168028119|2.9003077336842225|-0.6307928816750056|1|0|False|1|1
33453|3-(3,4-dichlorophenyl)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]prop-2-en-1-one|COc1c(C(=O)C=Cc2ccc(Cl)c(Cl)c2)c(OCCN(C)C)c(OC)c2occc12|31|464.3450000000003|5.593300000000005|61.14|6|0|0.2608695652173913|9|3|3|31|0|0.3038930966845288|0.6382442407649276|2.75143858732333|0.1006862104890838|0|0|False|1|1
33454|2-[[4,7-dimethoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;4-hydroxy-4-oxobut-2-enoate|COc1ccc(C=CC(=O)c2c(OCC[NH+](C)C)c(OC)c3occc3c2OC)cc1|31|426.48900000000015|2.878000000000001|71.57000000000001|6|1|0.2916666666666667|10|3|3|31|0|0.3971261131515911|0.6790424759743018|3.288394950286748|0.6557091009424066|1|0|False|1|1
33455|1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one|COc1ccc(C=CC(=O)c2c(OCCN(C)C)c(OC)c3occc3c2OC)cc1|31|425.48100000000017|4.295100000000004|70.37|7|0|0.2916666666666667|10|3|3|31|0|0.35434692193489|0.5084478842160589|2.646703703602398|0.3664498728338258|1|0|False|1|1
33457|1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-fluorophenyl)prop-2-en-1-one|COc1c(C(=O)C=Cc2ccc(F)cc2)c(OCCN(C)C)c(OC)c2occc12|30|413.4450000000002|4.425600000000004|61.14|6|0|0.2608695652173913|9|3|3|30|0|0.3821834332214808|0.6254134418584536|2.6688657909799502|0.14086078642872|1|0|False|1|1
33459|1-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-5-yl]-3-phenylprop-2-en-1-one|COc1c(C(=O)C=Cc2ccccc2)c(OCCN2CCCC2)c(OC)c2occc12|31|421.4930000000003|4.820700000000005|61.14|6|0|0.32|9|4|3|31|0|0.364637997916759|0.6284088395254643|2.597986780525476|0.2034755112248032|1|1|False|1|1
33463|2-chloro-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCl)CC2|30|433.88800000000026|3.0905000000000014|83.09|6|1|0.3636363636363636|6|3|2|30|2|0.704719761844059|0.8102563830639697|3.029995453981924|0.5252990424151166|1|0|False|1|1
33473|4-(2,4,6-trichlorophenoxy)aniline|Nc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1|17|288.56100000000004|5.021300000000001|35.25|2|1|0.0|2|2|2|17|0|0.7873598721049054|0.3808476152362434|1.849543504917477|-0.6317407694159293|0|0|True|1|1
33474|1-ethyl-3-methyl-8-phenyl-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-5-one|CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2|20|268.31999999999994|2.0009200000000003|59.28|4|1|0.2666666666666666|2|3|2|20|0|0.9052564350716658|0.5930505466184675|2.792408103083746|-0.8403774024777801|1|0|False|1|1
33476|1-(2-butoxyethyl)-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one|CCCCOCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21|26|370.88000000000005|4.340700000000004|41.9|3|0|0.3333333333333333|7|3|2|26|0|0.6801210458315354|0.5215832867853644|2.2922756433098144|-0.928855598273877|1|0|False|1|1
33480|1-[[4-(2-hydroxypropylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propan-2-ol|Cc1nc(NCC(C)O)nc(NCC(C)O)n1|17|241.295|-0.2345800000000004|103.19|7|4|0.7|6|1|1|17|4|0.5449561668816976|0.2793327612693533|3.29822377064972|-0.5033107385451294|1|0|False|1|1
33481|2-N,4-N-bis(2-methylpropyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CC(C)CNc1nc(NCC(C)C)nc(C(Cl)(Cl)Cl)n1|20|340.686|3.834100000000002|62.73|5|2|0.75|6|1|1|20|0|0.7704978602376522|0.5734694202376625|2.8212673193391886|-0.60819724316686|1|0|False|1|1
33482|6-heptadecyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCCCCCCCc1nc(NC(C)C)nc(NC(C)C)n1|31|433.729|7.926100000000008|62.73|5|2|0.8846153846153846|20|1|1|31|0|0.2043821191556914|0.4416424126810866|2.406537210528265|-0.378943101292358|0|0|False|1|1
33483|3-(4-ethoxyphenyl)-N-hydroxyprop-2-enamide|CCOc1ccc(C=CC(=O)NO)cc1|15|207.229|1.6039|58.56|3|2|0.1818181818181818|4|1|1|15|0|0.4476713483162693|0.3874589386643834|1.8565133385841364|-0.3296657915246466|1|0|False|1|1
33484|N-hydroxy-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide|CCCCCOc1ccc(C=CC(=O)NO)cc1OC|20|279.336|2.782800000000001|67.79|4|2|0.4|8|1|1|20|0|0.3321754134212402|0.5034152288235709|1.9890831030837468|0.0653502949910449|1|0|False|1|1
33485|3-(3-ethoxy-4-pentoxyphenyl)-N-hydroxyprop-2-enamide|CCCCCOc1ccc(C=CC(=O)NO)cc1OCC|21|293.36300000000006|3.172900000000001|67.79|4|2|0.4375|9|1|1|21|0|0.3174711934860041|0.4557228540023066|2.0460021601974887|-0.1496755608754809|1|0|False|1|1
33486|3-(4-butoxy-3-methoxyphenyl)-N-hydroxy-2-methylprop-2-enamide|CCCCOc1ccc(C=C(C)C(=O)NO)cc1OC|20|279.336|2.782800000000001|67.79|4|2|0.4|7|1|1|20|0|0.3484099439901306|0.5206764520854161|2.194532019167662|-0.1194349690622299|1|0|False|1|1
33487|3-(4-butoxy-3-ethoxyphenyl)-N-hydroxy-2-methylprop-2-enamide|CCCCOc1ccc(C=C(C)C(=O)NO)cc1OCC|21|293.36300000000006|3.172900000000001|67.79|4|2|0.4375|8|1|1|21|0|0.3342094852836266|0.512653812378009|2.24132133926506|-0.3256615266405047|1|0|False|1|1
33488|4-isothiocyanato-N-(4-nitrophenyl)aniline|O=[N+]([O-])c1ccc(Nc2ccc(N=C=S)cc2)cc1|19|271.301|4.072700000000002|67.53|5|1|0.0|4|2|2|19|0|0.3936591810435506|0.7277684373169497|2.226236123011697|-1.3463439339439476|1|0|False|1|1
33493|2-(benzoylhydrazinylidene)propanoic acid|CC(=NNC(=O)c1ccccc1)C(=O)O|15|206.201|0.8769|78.76|3|2|0.1|3|1|1|15|0|0.5687001070232893|0.3720838790114669|1.9319743946012904|-0.74285161663952|1|0|False|1|1
33496|5,5-dibenzyl-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)N1|23|308.33700000000005|1.8242|75.27|3|2|0.1666666666666666|4|3|2|23|0|0.8461154889960549|0.6293732868781621|2.219095017729078|-0.094739117640913|1|0|False|1|1
33497|N,N-bis(2-chloroethyl)-4-methyl-2,6-dinitroaniline|Cc1cc([N+](=O)[O-])c(N(CCCl)CCCl)c([N+](=O)[O-])c1|20|322.148|3.0954200000000016|89.52000000000001|5|0|0.4545454545454545|7|1|1|20|0|0.436997994522409|0.4669634213251904|2.751062094375472|-0.7924012836323849|1|0|False|1|1
33500|N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline|CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|24|347.29300000000006|4.148200000000004|89.52|5|0|0.5714285714285714|7|2|1|24|0|0.5458807181354774|0.4812297027958345|2.660613023770237|-1.2102041827458374|1|0|False|1|1
33504|1,5-dimethyl-4-[3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]-2-phenylpyrazol-3-one|Cc1c(C=CC(=O)c2ccc(Oc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C|31|410.4730000000001|5.172820000000005|53.23|5|0|0.0769230769230769|6|4|4|31|0|0.3253690965535706|0.670580270104908|2.2371251383474284|-0.687091198873058|0|1|False|1|1
33506|4-[3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one|CC(=Cc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)c1ccc(O)cc1|26|348.4020000000001|3.4762200000000023|64.23|5|1|0.1428571428571428|4|3|3|26|0|0.5798709183654676|0.8596092338253662|2.4763391048482752|-0.4041537223558385|1|0|False|1|1
33517|2-[1-(4-chlorobenzoyl)-2-methylindolizin-3-yl]acetic acid|Cc1c(C(=O)c2ccc(Cl)cc2)c2ccccn2c1CC(=O)O|23|327.7670000000001|3.759220000000002|58.78|3|1|0.1111111111111111|4|3|3|23|0|0.7421948233696427|0.6899679753213037|2.26144313835845|-0.8531805324052214|1|0|False|1|1
33525|3-[2-(diethylamino)ethyl]-1,3-benzoxazine-2,4-dione|CCN(CC)CCn1c(=O)oc2ccccc2c1=O|19|262.309|1.2965|55.45|5|0|0.4285714285714285|5|2|2|19|0|0.8146176107365234|0.5819992764317422|2.171624850636272|-1.2545796942718208|1|0|False|1|1
33528|2-octyl-1,2-thiazol-3-one|CCCCCCCCn1sccc1=O|14|213.346|3.2703000000000024|22.0|3|0|0.7272727272727273|7|1|1|14|0|0.6371108730054077|0.268436635067148|2.5930663549229074|-0.4286409565244857|1|0|False|1|1
33534|(4S)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one|CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1|23|322.401|3.290800000000003|86.99|5|3|0.6111111111111112|0|2|1|23|4|0.6380402391746317|0.39056473269546|3.615583571581956|1.482709892689303|1|0|False|1|1
33550|2-(3-chloro-4-piperidin-1-ylphenyl)acetic acid|O=C(O)Cc1ccc(N2CCCCC2)c(Cl)c1|17|253.729|2.9574000000000016|40.54|2|1|0.4615384615384615|3|2|1|17|0|0.9004616079646259|0.2892474809124308|1.810797351071328|-1.0882099135525942|1|0|False|1|1
33551|1-[4-(4-methylpiperazin-1-yl)phenyl]ethanone|CC(=O)c1ccc(N2CCN(C)CC2)cc1|16|218.29999999999995|1.6410000000000002|23.550000000000004|3|0|0.4615384615384615|2|2|1|16|0|0.7050403052388775|0.2287496102536857|1.624557706117562|-1.2550132407089378|1|0|False|1|1
33552|(5S)-6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C|23|309.4530000000001|4.149500000000003|20.31|2|0|0.3809523809523809|7|2|2|23|2|0.7655721070471639|0.3379800367482306|2.776107266970117|-0.388014838183926|1|0|False|1|1
33559|4-[[4-(methylamino)phenyl]methyl]aniline|CNc1ccc(Cc2ccc(N)cc2)cc1|16|212.296|2.901300000000001|38.05|2|2|0.1428571428571428|3|2|2|16|0|0.7676438442818152|0.3897820432135165|1.6832685422379647|-0.203280957266725|1|0|True|1|1
33560|3-(2-piperidin-1-ylethyl)-1H-indole|c1ccc2c(CCN3CCCCC3)c[nH]c2c1|17|228.339|3.1963000000000017|19.03|1|1|0.4666666666666667|3|3|2|17|0|0.8544478968301101|0.2785448419267861|1.7936756316143114|-0.7991349058736076|1|0|False|1|1
33561|N,N-diethyl-2-(2-methyl-1H-indol-3-yl)ethanamine|CCN(CC)CCc1c(C)[nH]c2ccccc12|17|230.355|3.3606200000000017|19.03|1|1|0.4666666666666667|5|2|2|17|0|0.834174265402832|0.3018504677385258|2.0512992741482474|-1.0173939502657583|1|0|True|1|1
33570|2,4-dichloro-6-propoxy-1,3,5-triazine|CCCOc1nc(Cl)nc(Cl)n1|12|208.048|1.9672|47.900000000000006|4|0|0.5|3|1|1|12|0|0.7611752211382895|0.3394884476418073|2.377421281687557|-0.9285662918443082|1|0|False|1|1
33571|2,4-dichloro-6-prop-2-enoxy-1,3,5-triazine|C=CCOc1nc(Cl)nc(Cl)n1|12|206.032|1.7431999999999996|47.900000000000006|4|0|0.1666666666666666|3|1|1|12|0|0.7063478815190369|0.3375412835177131|2.670997505463781|-0.6888798629782418|1|0|False|1|1
33572|4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol|CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1|21|287.35900000000004|2.3520000000000003|72.72|4|4|0.2941176470588235|6|2|2|21|4|0.6579030127323875|0.5234819646159712|2.746682176510763|0.2260190228520381|1|0|False|1|1
33581|N-hydroxy-N-(4-phenylphenyl)benzamide|O=C(c1ccccc1)N(O)c1ccc(-c2ccccc2)cc1|22|289.334|4.389600000000003|40.540000000000006|2|1|0.0|3|3|3|22|0|0.5735800461492605|0.4696966474331754|1.781552443725218|-0.5176588345640455|1|0|False|1|1
33582|6-chloro-3-(2-pyridin-1-ium-4-ylethyl)-1,4-dihydro-2,3-benzoxazine;chloride|Clc1ccc2c(c1)CN(CCc1cc[nH+]cc1)OC2|19|275.759|2.644|26.610000000000003|2|0|0.2666666666666666|3|3|2|19|0|0.8609214690694912|0.3154954267109126|3.852120646821221|-0.5795996165447632|1|0|False|1|1
33583|6-chloro-3-(2-pyridin-4-ylethyl)-1,4-dihydro-2,3-benzoxazine|Clc1ccc2c(c1)CN(CCc1ccncc1)OC2|19|274.75100000000003|3.2249000000000008|25.360000000000003|3|0|0.2666666666666666|3|3|2|19|0|0.8592580441778477|0.3838604689838998|2.684835481986056|-0.904786664175542|1|0|False|1|1
33592|trisodium;2-butylbenzenesulfonate;3-butylbenzenesulfonate;4-butylbenzenesulfonate|CCCCc1ccc(S(=O)(=O)[O-])cc1|14|213.278|1.9333|57.2|3|0|0.4|4|1|1|14|0|0.7179661973119507|0.3229813635406025|2.222591921724528|-0.5373865317390857|1|0|False|1|1
33593|3-butylbenzenesulfonic acid|CCCCc1cccc(S(=O)(=O)O)c1|14|214.286|2.2759|54.370000000000005|2|1|0.4|4|1|1|14|0|0.7821512506582251|0.3127262781799645|1.7401737031010462|-0.6330951822706287|1|0|False|1|1
33594|2-butylbenzenesulfonic acid|CCCCc1ccccc1S(=O)(=O)O|14|214.286|2.2759|54.370000000000005|2|1|0.4|4|1|1|14|0|0.7821512506582251|0.3127262781799645|1.829685443991732|-0.3904551683713714|1|0|False|1|1
33602|1,1-diphenylurea;1,3-diphenylurea|NC(=O)N(c1ccccc1)c1ccccc1|16|212.252|2.9034000000000013|46.330000000000005|1|1|0.0|2|2|2|16|0|0.816933914229137|0.3127194328389994|1.6947728900640513|-0.7141274385692812|1|0|False|1|1
33603|1,1-diphenylurea|NC(=O)N(c1ccccc1)c1ccccc1|16|212.252|2.9034000000000013|46.330000000000005|1|1|0.0|2|2|2|16|0|0.816933914229137|0.3127194328389994|1.6947728900640513|-0.7141274385692812|1|0|False|1|1
33605|(2,4-dichlorophenyl)-phenyl-pyrimidin-5-ylmethanol|OC(c1ccccc1)(c1cncnc1)c1ccc(Cl)cc1Cl|22|331.202|4.067600000000002|46.010000000000005|3|1|0.0588235294117647|3|3|3|22|2|0.7869378281518705|0.6205341458808464|2.793120933600622|-0.8022605514810043|1|0|False|1|1
33608|2-piperidin-1-ylsulfanyl-1,3-benzothiazole|c1ccc2sc(SN3CCCCC3)nc2c1|16|250.392|3.7893000000000026|16.130000000000003|4|0|0.4166666666666667|2|3|2|16|0|0.754417419181272|0.365673932929803|2.487675398425255|-1.5164729513521376|1|0|False|1|1
33611|1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanone;hydrochloride|CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1|30|418.9680000000002|5.781500000000007|23.55|3|0|0.2692307692307692|7|4|3|30|0|0.4540639646278159|0.5153904663960682|2.170035305947738|-1.0899120211262934|0|0|False|1|1
33613|(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O|25|365.4110000000001|0.0237000000000004|132.96|6|4|0.4375|4|3|1|25|8|0.5530315284690744|0.3235136440493712|3.660829221514459|0.9424586963743238|1|0|False|1|1
33616|[(2R,3R)-3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-trimethylazanium;iodide|CC1Oc2c(cccc2[N+](C)(C)C)C1O|15|208.28099999999995|1.6975999999999998|29.46|2|1|0.5|1|2|1|15|4|0.711719798184726|0.216191448877756|3.845001779184989|1.431150232039873|1|0|False|1|1
33617|[(2R,3R)-3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-trimethylazanium|CC1Oc2c(cccc2[N+](C)(C)C)C1O|15|208.28099999999995|1.6975999999999998|29.46|2|1|0.5|1|2|1|15|4|0.711719798184726|0.216191448877756|3.845001779184989|1.431150232039873|1|0|False|1|1
33624|(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol|CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1|21|316.4270000000002|0.5024999999999997|79.74|8|2|0.8461538461538461|6|2|1|21|2|0.7909853075121279|0.395699331705147|3.1914820238156736|-1.4736413397206036|1|0|False|1|1
33625|N-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]benzamide|O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1|26|347.46200000000016|3.604800000000002|48.13|2|2|0.3181818181818182|5|4|3|26|0|0.7406983864015038|0.569110054219305|1.91125945949363|-1.0048536852269665|1|0|False|1|1
33626|8-amino-2,6-dibromo-5-hydroxy-4-iminonaphthalen-1-one|N=C1C=C(Br)C(=O)c2c(N)cc(Br)c(O)c21|16|345.978|2.57987|87.17|4|3|0.0|0|2|1|16|0|0.4985347258474738|0.3826588163903217|3.3391199039197605|0.6435497460775439|1|0|True|1|1
33630|1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol|OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1|36|523.9730000000002|7.532700000000006|23.47|2|1|0.3571428571428571|7|4|3|36|0|0.3234598725343339|0.5003047047474761|2.5857022732104458|-0.735548789434928|0|0|False|1|1
33632|N-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazol-2-amine|c1cc2c(cc1NC1=NCCO1)OCO2|15|206.201|1.2133999999999998|52.08000000000001|5|1|0.3|1|3|1|15|0|0.7500213130242837|0.3638963025942034|2.5790961957269936|-0.5165882648725|1|0|False|1|1
33633|N-(1,3-benzodioxol-4-yl)-4,5-dihydro-1,3-oxazol-2-amine|c1cc(NC2=NCCO2)c2c(c1)OCO2|15|206.201|1.2134|52.08000000000001|5|1|0.3|1|3|1|15|0|0.7500213130242838|0.3638963025942034|2.834431580342377|-0.2757557300939399|1|0|False|1|1
33652|N-(2,5-dimethoxyphenyl)-2-iodoacetamide|COc1ccc(OC)c(NC(=O)CI)c1|15|321.114|2.0773|47.56|3|1|0.3|4|1|1|15|0|0.6822293694171391|0.4146855640741525|1.883962011862078|-1.001987372757833|1|0|False|1|1
33653|1-(3-chloro-4-cyclohexylphenyl)cyclopropane-1-carboxylic acid|O=C(O)C1(c2ccc(C3CCCCC3)c(Cl)c2)CC1|19|278.779|4.503900000000004|37.3|1|1|0.5625|3|3|1|19|0|0.8835146200277094|0.2441478060720596|2.245364763553546|-0.0446766636462052|1|0|False|1|1
33654|1-[3-chloro-4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid|CC(C)Cc1ccc(C2(C(=O)O)CC2)cc1Cl|17|252.741|3.6547000000000014|37.3|1|1|0.5|4|2|1|17|0|0.8881213638045755|0.2497314090253843|2.231860427994404|-0.0733132348710176|1|0|False|1|1
33655|1-(3-chloro-4-cyclohexylphenyl)cyclopropane-1-carboxylic acid;2-(dimethylamino)ethanol|O=C(O)C1(c2ccc(C3CCCCC3)c(Cl)c2)CC1|19|278.779|4.503900000000004|37.3|1|1|0.5625|3|3|1|19|0|0.8835146200277094|0.2441478060720596|2.245364763553546|-0.0446766636462052|1|0|False|1|1
33670|N-methyl-7-nitro-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxamide|CNC(=O)N1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21|25|338.3230000000001|2.1182|104.91|5|1|0.1176470588235294|2|3|2|25|0|0.668541957719638|0.6562378575296078|2.560686840572247|-0.8202483276508|1|0|False|1|1
33671|1-benzylindole-3-carboxylic acid|O=C(O)c1cn(Cc2ccccc2)c2ccccc12|19|251.28500000000005|3.387800000000002|42.23|2|1|0.0625|3|3|3|19|0|0.7749075139034468|0.4541574641014774|1.6480785938741676|-0.9670865651928736|1|0|False|1|1
33672|(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O|32|454.5040000000001|2.0075|113.01|6|2|0.3043478260869565|6|4|2|32|8|0.2971036397217695|0.7764304471625685|3.5930481269649093|0.324561748196425|1|0|False|1|1
33675|2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-hydroxyacetamide|COc1ccc2c(c1)c(CC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1|26|372.8080000000001|3.3481200000000007|80.56|5|2|0.1578947368421052|4|3|3|26|0|0.543344133090921|0.8998167781631116|2.228541027925198|-0.8831493628130729|1|0|False|1|1
33677|bis(2-chloroethyl)-[(5-chloro-2-methoxyphenyl)methyl]azanium;chloride|COc1ccc(Cl)cc1C[NH+](CCCl)CCCl|17|297.63300000000004|2.2111|13.670000000000002|1|1|0.5|7|1|1|17|0|0.761996316231186|0.2128567673984592|3.7249962054084778|-0.5275715128094648|1|0|False|1|1
33678|2-chloro-N-(2-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]ethanamine|COc1ccc(Cl)cc1CN(CCCl)CCCl|17|296.625|3.6282000000000014|12.47|2|0|0.5|7|1|1|17|0|0.7125287773633053|0.2118570996306961|2.243964454180981|-1.1840655838864649|1|0|False|1|1
33679|(5-chloro-2-ethoxyphenyl)methyl-bis(2-chloroethyl)azanium;chloride|CCOc1ccc(Cl)cc1C[NH+](CCCl)CCCl|18|311.6600000000001|2.6012000000000004|13.670000000000002|1|1|0.5384615384615384|8|1|1|18|0|0.7286989715182552|0.2098771070777106|3.6693314259919134|-0.8176883376141053|1|0|False|1|1
33680|2-chloro-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-(2-chloroethyl)ethanamine|CCOc1ccc(Cl)cc1CN(CCCl)CCCl|18|310.65200000000004|4.018300000000004|12.47|2|0|0.5384615384615384|8|1|1|18|0|0.6725039932157848|0.2081629604020844|2.2771615798380687|-1.4377105158534946|1|0|False|1|1
33688|[4-(dimethylamino)anilino]sulfamic acid|CN(C)c1ccc(NNS(=O)(=O)O)cc1|15|231.277|0.4718999999999998|81.67|4|3|0.25|4|1|1|15|0|0.5181955822845103|0.4187710758677295|2.3483865803423782|-1.164478832636253|1|0|True|1|1
33689|4-butoxy-N,N-bis(2-chloroethyl)aniline|CCCCOc1ccc(N(CCCl)CCCl)cc1|18|290.2339999999999|4.149500000000003|12.47|2|0|0.5714285714285714|9|1|1|18|0|0.5001865486403828|0.181203653926442|2.127494159023588|-0.7927425995887111|1|0|True|1|1
33690|2-[2-(diethylamino)ethoxy]-1-phenylethanol|CCN(CC)CCOCC(O)c1ccccc1|17|237.343|2.0784|32.7|3|1|0.5714285714285714|8|1|1|17|2|0.7026373018949567|0.3435055421916915|2.427607152759915|-0.7614480579248157|1|0|False|1|1
33691|4-[2-[3-(diethylamino)propoxy]ethyl]aniline|CCN(CC)CCCOCCc1ccc(N)cc1|18|250.386|2.5598|38.49|3|1|0.6|9|1|1|18|0|0.5405476927235624|0.3246360833773034|1.998358412417253|-0.8205114550218333|1|0|True|1|1
33692|4-[3-[3-(diethylamino)propoxy]propyl]aniline|CCN(CC)CCCOCCCc1ccc(N)cc1|19|264.41299999999995|2.9499000000000004|38.49|3|1|0.625|10|1|1|19|0|0.5214160736536303|0.2954090922910409|2.00128740506298|-0.7590309527000316|1|0|True|1|1
33694|[4-[4-[4-(diethylazaniumyl)butanoyl]fluoranthen-8-yl]-4-oxobutyl]-diethylazanium;dichloride|CC[NH+](CC)CCCC(=O)c1ccc2c(c1)-c1ccc(C(=O)CCC[NH+](CC)CC)c3cccc-2c13|36|486.7000000000004|4.262400000000002|43.02|2|2|0.4375|14|4|3|36|0|0.2616365000590649|0.4453242104025275|3.937722720323032|-0.1163772795947638|1|1|False|1|1
33695|4-(diethylamino)-1-[4-[4-(diethylamino)butanoyl]fluoranthen-8-yl]butan-1-one|CCN(CC)CCCC(=O)c1ccc2c(c1)-c1ccc(C(=O)CCCN(CC)CC)c3cccc-2c13|36|484.6840000000004|7.096600000000008|40.620000000000005|4|0|0.4375|14|4|3|36|0|0.1790653313715565|0.5101520908341273|2.627572494078688|-0.4510833059617083|0|1|False|1|1
33696|3-(5,6-dimethyl-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)-N,N-dimethylpropan-1-amine|Cc1nc2c(n1C)CCc1ccccc1C2=CCCN(C)C|22|295.43|3.2105200000000016|21.06|3|0|0.4210526315789473|3|3|2|22|0|0.8667597728382612|0.3769512986747249|2.8311278236879964|-0.5054882014391316|1|0|False|1|1
33698|5-methyl-2-(1-methylpiperidin-4-ylidene)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene|Cc1nc2c([nH]1)CCc1ccccc1C2=C1CCN(C)CC1|22|293.4140000000001|3.3442200000000017|31.92|2|1|0.4210526315789473|0|4|2|22|0|0.8075995432234736|0.3328976672175336|2.739427203340602|-0.3619606866509954|1|0|False|1|1
33699|12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene|Cn1c2ccc3ccccc3c2c2c3ccccc3ccc21|22|281.358|5.637900000000005|4.93|1|0|0.0476190476190476|0|5|5|22|0|0.3460755156762273|0.2206441250538294|1.9641730613287685|-0.1456136869481454|0|0|False|1|1
33704|2,2-bis(4-nitrophenoxy)acetic acid|O=C(O)C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1|24|334.24000000000007|2.3715|142.04000000000002|7|1|0.0714285714285714|7|2|2|24|0|0.4616620361484946|0.5831705867615945|2.253997838955053|-0.4098013135229166|1|0|False|1|1
33705|3,4-dichloro-N-[2-chloro-4-[(3,4-dichlorophenyl)diazenyl]phenyl]aniline|Clc1ccc(N=Nc2ccc(Nc3ccc(Cl)c(Cl)c3)c(Cl)c2)cc1Cl|26|445.5640000000002|9.112599999999995|36.75|3|1|0.0|4|3|3|26|0|0.3994147334987689|0.6320262269350478|2.345695875132785|-1.2241151355619655|0|0|True|1|1
33714|1-(2,4,6-trinitrophenyl)aziridine|O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CC2)c([N+](=O)[O-])c1|18|254.158|1.2311999999999996|132.43|7|0|0.25|4|2|1|18|0|0.4477490560351982|0.3105921701452616|2.3592059333568898|-1.184926828822889|1|0|True|1|1
33726|1,2-bis(chloromethyl)naphthalene|ClCc1ccc2ccccc2c1CCl|14|225.118|4.317400000000002|0.0|0|0|0.1666666666666666|2|2|2|14|0|0.6674701303505602|0.2613759253535408|2.1200540472305995|-0.4224353656913499|1|0|False|1|1
33735|N-acetyl-N-(2-phenylethyl)acetamide|CC(=O)N(CCc1ccccc1)C(C)=O|15|205.257|1.6241|37.38|2|0|0.3333333333333333|3|1|1|15|0|0.7516384256935442|0.2219961611080088|1.9636044133630168|-0.20975098453968|1|0|False|1|1
33737|N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]acetamide|CC(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1|18|258.306|2.6448|70.67|4|2|0.0833333333333333|2|3|3|18|0|0.741953604066925|0.6743164268643428|2.383819568003748|-2.0388464526140444|1|0|False|1|1
33741|(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol|COc1cccc(C2(O)CCCCC2CN(C)C)c1|19|263.3809999999999|2.6346000000000007|32.7|3|1|0.625|4|2|1|19|4|0.9061758690933456|0.3567681857482446|3.022510884021699|0.4311914376827949|1|0|False|1|1
33743|pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),2,4(17),5,7(16),8,10(15),11,13-nonaene|C1=Cc2cc3cccc4ccc5ccc1c2c5c43|18|226.278|5.067800000000003|0.0|0|0|0.0|0|5|4|18|0|0.3233623678589447|0.2279152955402995|2.4300795285560177|0.6282125411096333|0|0|False|1|1
33745|4-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-4H-imidazole|Clc1ccc(COC(CC2C=NC=N2)c2ccc(Cl)cc2Cl)cc1|24|381.69000000000005|5.776100000000003|33.95|3|0|0.2222222222222222|6|3|2|24|4|0.6245223093691642|0.4986336931401328|3.51168765166206|-0.1032551217033666|0|0|False|1|1
33746|11-chloro-2,8-dimethyl-12b-phenyl-6H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7-dione|CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1|26|368.8200000000001|3.280100000000002|49.85000000000001|3|0|0.2|1|4|2|26|2|0.7757860152597906|0.4301971801826512|3.399215384408309|0.0251515629839884|1|0|False|1|1
33749|1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(dimethylamino)piperidine-4-carboxamide|CN(C)C1(C(N)=O)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1|31|441.0190000000003|3.848300000000004|52.81|4|1|0.48|6|4|2|31|0|0.7408257802830918|0.801826369006532|2.685633423882118|-0.9186237373973648|1|0|False|1|1
33750|4-bromo-N-[(4-methoxyphenyl)methylideneamino]aniline|COc1ccc(C=NNc2ccc(Br)cc2)cc1|18|305.175|3.9037000000000015|33.62|3|1|0.0714285714285714|4|2|2|18|0|0.6862684890361532|0.5343269027712749|1.7498414614948723|-1.346987347815272|1|0|False|1|1
33751|[2-(N-benzyl-3-methylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)N(Cc1ccccc1)c1cccc(C)c1|23|311.44900000000007|2.4529200000000007|24.75|1|1|0.35|7|2|2|23|0|0.8345576790865473|0.3482383626622296|2.9090171694235387|-1.2889762330205563|1|0|False|1|1
33752|N-benzyl-2-(diethylamino)-N-(3-methylphenyl)acetamide|CCN(CC)CC(=O)N(Cc1ccccc1)c1cccc(C)c1|23|310.44100000000003|3.870020000000003|23.550000000000004|2|0|0.35|7|2|2|23|0|0.7748442032183878|0.3491580632883879|1.9620765777075613|-1.7935888290725133|1|0|False|1|1
33755|(2S)-2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid|NC(Cc1cc(O)c(O)cc1O)C(=O)O|15|213.189|-0.2422|124.01|5|5|0.2222222222222222|3|1|1|15|2|0.3483574216939789|0.214703963565552|2.798617254812033|1.418327912753207|0|0|True|1|1
33759|3-bromo-N-[(4-methoxyphenyl)methylideneamino]aniline|COc1ccc(C=NNc2cccc(Br)c2)cc1|18|305.175|3.9037000000000015|33.62|3|1|0.0714285714285714|4|2|2|18|0|0.6862684890361532|0.5343269027712749|1.82749175735286|-1.4888774962848832|1|0|False|1|1
33761|4-amino-5-chloro-N-[2-(ethylamino)ethyl]-2-methoxybenzamide|CCNCCNC(=O)c1cc(Cl)c(N)cc1OC|18|271.74800000000005|1.2700999999999996|76.38|4|3|0.4166666666666667|6|1|1|18|0|0.537952154608057|0.4606647254306063|2.0993303396496863|-1.0495730413469055|1|0|False|1|1
33765|[2-(N-benzylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)N(Cc1ccccc1)c1ccccc1|22|297.422|2.1445|24.75|1|1|0.3157894736842105|7|2|2|22|0|0.8319653321473003|0.3417287139079802|2.829477203340604|-1.0344710183013996|1|0|False|1|1
33766|N-benzyl-2-(diethylamino)-N-phenylacetamide|CCN(CC)CC(=O)N(Cc1ccccc1)c1ccccc1|22|296.414|3.561600000000002|23.550000000000004|2|0|0.3157894736842105|7|2|2|22|0|0.7797039319155756|0.3436238174941745|1.8524750055384047|-1.5620205505375362|1|0|False|1|1
33768|dimethyl-[2-(1-methylindol-2-yl)sulfanylethyl]azanium;chloride|Cn1c(SCC[NH+](C)C)cc2ccccc21|16|235.37600000000003|1.4148999999999998|9.37|2|1|0.3846153846153846|4|2|2|16|0|0.7886710723447912|0.2936598539297452|3.66588078304064|-0.5690847252040249|1|0|False|1|1
33769|N,N-dimethyl-2-(1-methylindol-2-yl)sulfanylethanamine|CN(C)CCSc1cc2ccccc2n1C|16|234.368|2.8320000000000007|8.17|3|0|0.3846153846153846|4|2|2|16|0|0.7516981711428934|0.2935494860337599|2.495206936886793|-1.1020799603580247|1|0|False|1|1
33771|5-methyl-2-propan-2-ylidene-3H-furo[3,2-f][1]benzofuran-4,8-dione|CC(C)=C1CC2=C(O1)C(=O)c1occ(C)c1C2=O|18|244.24599999999995|2.9353200000000017|56.51|4|0|0.2857142857142857|0|3|1|18|0|0.7036438443159534|0.3067460958035571|3.768444625363971|1.825920301610105|1|0|True|1|1
33774|1,5-diamino-2-bromo-4,8-dihydroxyanthracene-9,10-dione|Nc1ccc(O)c2c1C(=O)c1c(O)cc(Br)c(N)c1C2=O|21|349.1400000000001|1.8000999999999998|126.64|6|4|0.0|0|3|2|21|0|0.3620838619156858|0.3727319207899743|2.6885356533992013|0.6079148363890143|0|0|True|1|1
33775|4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one|CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl|20|303.67100000000005|2.946400000000001|46.92|4|1|0.1666666666666666|2|2|2|20|0|0.9276396785621284|0.5900706540100263|2.3300081030837454|-2.0819778479792306|1|0|False|1|1
33777|N-(2-chlorophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine|COc1nc(Nc2ccccc2Cl)nc(OC)n1|18|266.688|2.2858|69.16|6|1|0.1818181818181818|4|2|2|18|0|0.915592125955973|0.6700680259212628|2.147633525539426|-1.56968948811755|1|0|False|1|1
33778|N-(4-chlorophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine|COc1nc(Nc2ccc(Cl)cc2)nc(OC)n1|18|266.688|2.2858|69.16|6|1|0.1818181818181818|4|2|2|18|0|0.915592125955973|0.6700680259212628|2.0827928015575257|-1.45175937046305|1|0|False|1|1
33782|2-[bis(2-hydroxyethyl)amino]ethanol;3-dodecylbenzenesulfonic acid|CCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1|22|326.502|5.396700000000005|54.370000000000005|2|1|0.6666666666666666|12|1|1|22|0|0.4132818263562126|0.2724733284355053|1.894415416740106|-0.2471039243596272|0|0|False|1|1
33783|4-chloro-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]benzamide|CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1ccc(Cl)cc1|27|389.90200000000016|3.809700000000003|35.58|3|1|0.3809523809523809|6|3|2|27|2|0.8155762817142465|0.6060538669361346|2.3244761856045333|-1.8432703686724552|1|0|False|1|1
33784|1-amino-4-(3-methoxyanilino)anthracene-9,10-dione|COc1cccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c1|26|344.37000000000006|3.796400000000001|81.41999999999999|5|2|0.0476190476190476|3|4|3|26|0|0.5526090257109262|0.8336774741677145|2.0934704458046163|-0.505845744818019|1|0|True|1|1
33785|11-methyl-3,4-dihydro-2H-chrysen-1-one|Cc1cc2c(c3ccc4ccccc4c13)CCCC2=O|20|260.336|4.820420000000003|17.07|1|0|0.2105263157894736|0|4|3|20|0|0.5294952218525127|0.2155798893254339|2.179516060643428|0.16076002972689|1|0|False|1|1
33786|disodium;2-[2-[4-[4-[2-(2-sulfonatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonate|O=S(=O)([O-])c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)[O-])cc2)cc1|36|516.5960000000002|5.502600000000006|114.4|6|0|0.0|7|4|4|36|0|0.2365588265352267|0.6353932197396142|2.700419066354801|-0.2135461729597222|0|1|False|1|1
33787|2-[2-[4-[4-[2-(2-sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid|O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)O)cc2)cc1|36|518.6120000000002|6.187800000000006|108.74|4|2|0.0|7|4|4|36|0|0.2231177782840771|0.7995481758835727|2.286019971332177|-0.1363474164430277|0|1|False|1|1
33789|2-[(2-sulfooxyethylhydrazinylidene)methyl]quinoline-4-carboxylic acid|O=C(O)c1cc(C=NNCCOS(=O)(=O)O)nc2ccccc12|23|339.329|0.6759|138.18|7|3|0.1538461538461538|7|2|2|23|0|0.2895591859681096|0.5264662180562534|2.709268859512296|-0.3606010109827652|1|0|False|1|1
33790|1-(propan-2-ylamino)anthracene-9,10-dione|CC(C)Nc1cccc2c1C(=O)c1ccccc1C2=O|20|265.31199999999995|3.282300000000001|46.17|3|1|0.1764705882352941|2|3|2|20|0|0.7730823410813443|0.4867953737857285|1.9727199162705595|-0.0860008402506149|1|0|True|1|1
33791|4,5,6,7-tetrachloro-3H-2-benzofuran-1-one|O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21|14|271.91400000000004|3.9706|26.3|2|0|0.125|0|2|1|14|0|0.405460518784644|0.1845796235022441|2.885414889226442|0.3694027374435644|1|0|False|1|1
33792|6-methyl-2-phenylquinoline|Cc1ccc2nc(-c3ccccc3)ccc2c1|17|219.28700000000003|4.210220000000002|12.89|1|0|0.0625|1|3|3|17|0|0.5970858488597685|0.2024751664941614|1.527783812609787|-1.127722545683141|1|0|False|1|1
33794|2-[(6,7-dichloro-2-ethyl-1-oxo-2,3-dihydroinden-5-yl)oxy]acetic acid|CCC1Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O|19|303.1410000000001|3.2218000000000018|63.6|3|1|0.3846153846153846|4|2|1|19|2|0.9272817359583898|0.4377542624348432|3.1116796162538307|0.4915657208003422|1|0|False|1|1
33795|2-[(6,7-dichloro-2-methyl-1-oxo-2,3-dihydroinden-5-yl)oxy]acetic acid|CC1Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O|18|289.11400000000003|2.8317000000000005|63.6|3|1|0.3333333333333333|3|2|1|18|2|0.9289212529220529|0.4078773496777839|3.039255035372811|0.650573887228028|1|0|False|1|1
33796|2-[(6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydroinden-5-yl)oxy]acetic acid|O=C(O)COc1cc2c(c(Cl)c1Cl)C(=O)C(C1CCCC1)C2|22|343.2060000000002|4.002000000000002|63.6|3|1|0.5|4|3|1|22|2|0.8974626918590688|0.4574420835988987|3.062997172116204|0.4774038302952638|1|0|False|1|1
33798|N-[4-(2-hydroxyethylsulfonyl)phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)CCO)cc1|16|243.284|0.4109999999999998|83.47|4|2|0.3|4|1|1|16|0|0.8019753459050355|0.4671360619177601|1.844849727584469|-1.5781863703589878|1|0|False|1|1
33801|trimethyl-[4-[2-(trimethylazaniumyl)ethyl]phenyl]azanium;diiodide|C[N+](C)(C)CCc1ccc([N+](C)(C)C)cc1|16|222.376|2.132|0.0|0|0|0.5714285714285714|4|1|1|16|0|0.6847332301660068|0.2072281876154166|2.839326497326354|0.6396452184841687|1|0|True|1|1
33802|trimethyl-[4-[2-(trimethylazaniumyl)ethyl]phenyl]azanium|C[N+](C)(C)CCc1ccc([N+](C)(C)C)cc1|16|222.376|2.132|0.0|0|0|0.5714285714285714|4|1|1|16|0|0.6847332301660068|0.2072281876154166|2.839326497326354|0.6396452184841687|1|0|True|1|1
33804|2-[(4-phenylmethoxyphenyl)methylidene]propanedinitrile|N#CC(C#N)=Cc1ccc(OCc2ccccc2)cc1|20|260.296|3.6961600000000026|56.81|3|0|0.0588235294117647|4|2|2|20|0|0.7874727230563515|0.4866161699012696|2.0043550526858684|-0.8727739022159048|1|0|True|1|1
33806|3,5,6-trimethyl-2-nitro-1-benzofuran|Cc1cc2oc([N+](=O)[O-])c(C)c2cc1C|15|205.213|3.2662600000000017|56.28|3|0|0.2727272727272727|1|2|2|15|0|0.5299197018412578|0.3741969680190124|2.501698118803917|-0.4184804367910733|1|0|False|1|1
33814|2-N-butyl-4-N-ethyl-6-methyl-1,3,5-triazine-2,4-diamine|CCCCNc1nc(C)nc(NCC)n1|15|209.297|1.82382|62.73|5|2|0.7|6|1|1|15|0|0.6997026905252826|0.4908809685078979|2.275860591331389|-1.204381753507913|1|0|False|1|1
33815|2-N-butan-2-yl-4-N-ethyl-6-methyl-1,3,5-triazine-2,4-diamine|CCNc1nc(C)nc(NC(C)CC)n1|15|209.297|1.82222|62.73|5|2|0.7|5|1|1|15|2|0.7741852083255201|0.4867529375478306|2.864057953325526|-1.3409527190036803|1|0|False|1|1
33816|2-N-tert-butyl-4-N-ethyl-6-methyl-1,3,5-triazine-2,4-diamine|CCNc1nc(C)nc(NC(C)(C)C)n1|15|209.297|1.82222|62.73|5|2|0.7|3|1|1|15|0|0.7947419385039424|0.450553710026853|2.5345965803423773|-1.280187206382713|1|0|False|1|1
33817|4-N-ethyl-6-methyl-2-N-pentyl-1,3,5-triazine-2,4-diamine|CCCCCNc1nc(C)nc(NCC)n1|16|223.324|2.21392|62.73|5|2|0.7272727272727273|7|1|1|16|0|0.6938821791411306|0.4999131807512887|2.2455577061175624|-1.0050350230734817|1|0|False|1|1
33818|4-N-ethyl-2-N-hexyl-6-methyl-1,3,5-triazine-2,4-diamine|CCCCCCNc1nc(C)nc(NCC)n1|17|237.351|2.60402|62.73|5|2|0.75|8|1|1|17|0|0.6804264847878926|0.4928388665328118|2.2345358126097867|-0.8831850402150411|1|0|False|1|1
33819|4-N-ethyl-6-methyl-2-N-octan-3-yl-1,3,5-triazine-2,4-diamine|CCCCCC(CC)Nc1nc(C)nc(NCC)n1|19|265.405|3.382620000000002|62.73|5|2|0.7857142857142857|9|1|1|19|2|0.6701372882763399|0.4542747038202276|2.8908617386819007|-0.430925866013863|1|0|False|1|1
33820|2-N-dodecyl-4-N-ethyl-6-methyl-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCCNc1nc(C)nc(NCC)n1|23|321.51300000000003|4.944620000000003|62.73|5|2|0.8333333333333334|14|1|1|23|0|0.4749257273046078|0.4166440775131995|2.2481551575892187|-0.6527889427676391|1|0|False|1|1
33822|6-methyl-2-N-propan-2-yl-4-N-propyl-1,3,5-triazine-2,4-diamine|CCCNc1nc(C)nc(NC(C)C)n1|15|209.29700000000005|1.82222|62.73|5|2|0.7|5|1|1|15|0|0.7741852083255201|0.4867529375478306|2.361178146946507|-1.3250096827072733|1|0|False|1|1
33823|4-N-butyl-6-methyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCCCNc1nc(C)nc(NC(C)C)n1|16|223.324|2.21232|62.73|5|2|0.7272727272727273|6|1|1|16|0|0.7239236135742628|0.5009416849864684|2.327315957865814|-1.2227895036079437|1|0|False|1|1
33824|4-N-hexyl-6-methyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCCCCCNc1nc(C)nc(NC(C)C)n1|18|251.378|2.9925200000000007|62.73|5|2|0.7692307692307693|8|1|1|18|0|0.6954002001250856|0.5020626854415525|2.287568349068838|-0.9173917465980056|1|0|False|1|1
33825|4-N-dodecyl-6-methyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCCNc1nc(C)nc(NC(C)C)n1|24|335.54|5.3331200000000045|62.73|5|2|0.8421052631578947|14|1|1|24|0|0.4496902800560818|0.422360092266243|2.300896378650652|-0.6880438099485042|0|0|False|1|1
33826|6-methyl-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine|C=CCNc1nc(C)nc(NC(C)C)n1|15|207.281|1.5982199999999998|62.73|5|2|0.5|5|1|1|15|0|0.717949698407288|0.4838340511026217|2.6387800231191143|-1.1982123412216068|1|0|False|1|1
33829|4-N-butyl-2-N,2-N,6-trimethyl-1,3,5-triazine-2,4-diamine|CCCCNc1nc(C)nc(N(C)C)n1|15|209.297|1.45802|53.940000000000005|5|1|0.7|5|1|1|15|0|0.7439456922845197|0.4633876329144965|2.3372918430065432|-1.5533433460225134|1|0|False|1|1
33830|2-N,2-N,4-N-triethyl-6-methyl-1,3,5-triazine-2,4-diamine|CCNc1nc(C)nc(N(CC)CC)n1|15|209.297|1.4580199999999996|53.940000000000005|5|1|0.7|5|1|1|15|0|0.7952722785813987|0.4633876329144965|2.472062199479339|-1.5892310867944468|1|0|False|1|1
33831|4-N-butyl-2-N,2-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine|CCCCNc1nc(C)nc(N(CC)CC)n1|17|237.351|2.23822|53.940000000000005|5|1|0.75|7|1|1|17|0|0.7370198912214451|0.4863745340625781|2.3855782021351555|-1.5592470130534528|1|0|False|1|1
33832|2-N,2-N-diethyl-6-methyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine|C=CCNc1nc(C)nc(N(CC)CC)n1|16|221.308|1.6241199999999998|53.940000000000005|5|1|0.5454545454545454|6|1|1|16|0|0.7397824011786551|0.4745492721521775|2.6757449788448344|-1.5682814351281686|1|0|False|1|1
33833|2-N-ethyl-4-N-methyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(NC)nc(C(Cl)(Cl)Cl)n1|15|270.551|2.1718|62.73|5|2|0.5714285714285714|3|1|1|15|0|0.8243705102726304|0.4826369734768085|2.929402349573147|-0.8184171912823134|1|0|False|1|1
33834|4-N-methyl-2-N-propan-2-yl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CNc1nc(NC(C)C)nc(C(Cl)(Cl)Cl)n1|16|284.578|2.5603000000000007|62.73|5|2|0.625|3|1|1|16|0|0.8353633939895001|0.4924308045999048|2.9509429808428376|-0.7138168100632563|1|0|False|1|1
33835|4-N-ethyl-2-N-propyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCCNc1nc(NCC)nc(C(Cl)(Cl)Cl)n1|17|298.605|2.952000000000001|62.73|5|2|0.6666666666666666|5|1|1|17|0|0.8183911134010654|0.5420797965948478|2.771917083512797|-0.9737906199267468|1|0|False|1|1
33836|4-N-ethyl-2-N,2-N-dimethyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(N(C)C)nc(C(Cl)(Cl)Cl)n1|16|284.57800000000003|2.1960999999999995|53.940000000000005|5|1|0.625|3|1|1|16|0|0.8624769877572457|0.469809317829888|2.9110067171065737|-1.131915519953981|1|0|False|1|1
33837|4-N,6-diethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCNc1nc(CC)nc(NC(C)C)n1|15|209.29700000000005|1.6860999999999997|62.73|5|2|0.7|5|1|1|15|0|0.7722728348193034|0.4855932152105248|2.464933118803918|-1.3611708855921398|1|0|False|1|1
33838|2-N-methyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CNc1nc(N)nc(C(Cl)(Cl)Cl)n1|13|242.497|1.3221999999999998|76.72|5|2|0.4|1|1|1|13|0|0.7265104822855389|0.4044258840275605|2.9886497047599576|-0.8423831151955692|1|0|False|1|1
33839|1-(morpholin-4-ylmethyl)naphthalen-2-ol|Oc1ccc2ccccc2c1CN1CCOCC1|18|243.3059999999999|2.3776|32.7|3|1|0.3333333333333333|2|3|2|18|0|0.8786626625061712|0.4317786318636943|1.8748459049469235|-0.8758884199812446|1|0|True|1|1
33840|4-methoxy-N-(pyridin-2-ylmethyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)aniline;chloride|COc1ccc(N(CC[NH+]2CCCC2)Cc2ccccn2)cc1|23|312.43699999999995|1.775499999999999|29.8|3|1|0.4210526315789473|7|3|2|23|0|0.8450254322202296|0.529271192582379|3.3156264245575446|-1.1802482874262172|1|0|True|1|1
33841|4-methoxy-N-(pyridin-2-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)aniline|COc1ccc(N(CCN2CCCC2)Cc2ccccn2)cc1|23|311.429|3.192600000000001|28.6|4|0|0.4210526315789473|7|3|2|23|0|0.7849889813680406|0.5184172629803699|2.0400596824760964|-1.695982641812131|1|0|True|1|1
33842|dimethyl-[2-[pyridin-2-yl(pyridin-2-ylmethyl)amino]ethyl]azanium;chloride|C[NH+](C)CCN(Cc1ccccn1)c1ccccn1|19|257.36100000000005|0.6277000000000008|33.46|3|1|0.3333333333333333|6|2|2|19|0|0.8237977792006447|0.5019849179431718|3.203779572895148|-1.2547734491510996|1|0|False|1|1
33843|N,N-dimethyl-N'-pyridin-2-yl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine|CN(C)CCN(Cc1ccccn1)c1ccccn1|19|256.353|2.0447999999999995|32.260000000000005|4|0|0.3333333333333333|6|2|2|19|0|0.7915186927488758|0.4978637330142606|2.2149678246433986|-1.507795969802784|1|0|False|1|1
33844|diethyl-[2-[pyridin-2-yl(pyridin-2-ylmethyl)amino]ethyl]azanium;chloride|CC[NH+](CC)CCN(Cc1ccccn1)c1ccccn1|21|285.415|1.4079000000000002|33.46|3|1|0.4117647058823529|8|2|2|21|0|0.7959771470876585|0.507885077162852|3.3384973404826104|-1.195306866770995|1|0|False|1|1
33845|N,N-diethyl-N'-pyridin-2-yl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine|CCN(CC)CCN(Cc1ccccn1)c1ccccn1|21|284.40700000000004|2.825000000000001|32.260000000000005|4|0|0.4117647058823529|8|2|2|21|0|0.745932722617801|0.4998553329348916|2.27358964817492|-1.5693887161699471|1|0|False|1|1
33846|pyridin-2-yl-(pyridin-2-ylmethyl)-(2-pyrrolidin-1-ylethyl)azanium;chloride|c1ccc(C[NH+](CCN2CCCC2)c2ccccn2)nc1|21|283.399|1.288999999999999|33.46|3|1|0.4117647058823529|6|3|2|21|2|0.8671215798269004|0.5239775957901663|3.7216939440987806|-1.0296699062844856|1|0|False|1|1
33847|N-(pyridin-2-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine|c1ccc(CN(CCN2CCCC2)c2ccccn2)nc1|21|282.391|2.5790000000000006|32.260000000000005|4|0|0.4117647058823529|6|3|2|21|0|0.8149328452306084|0.5156958009877257|2.1977842797728275|-1.7432303055820573|1|0|False|1|1
33848|dimethyl-[2-[N-(pyridin-2-ylmethyl)anilino]ethyl]azanium;chloride|C[NH+](C)CCN(Cc1ccccn1)c1ccccc1|19|256.37300000000005|1.2327000000000008|20.57|2|1|0.3125|6|2|2|19|0|0.8389502563588366|0.3709184593262879|2.9668743980699723|-1.3550192650065207|1|0|False|1|1
33849|N,N-dimethyl-N'-phenyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine|CN(C)CCN(Cc1ccccn1)c1ccccc1|19|255.36500000000004|2.649800000000001|19.37|3|0|0.3125|6|2|2|19|0|0.7908033413514378|0.3845004994741313|1.978062649818224|-1.6080417856582052|1|0|False|1|1
33850|N-(pyridin-2-ylmethyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)aniline;chloride|c1ccc(N(CC[NH+]2CCCC2)Cc2ccccn2)cc1|21|282.411|1.766899999999999|20.57|2|1|0.3888888888888889|6|3|2|21|0|0.8713459183625583|0.3855062771721731|3.367764499553049|-1.2690769889333429|1|0|False|1|1
33851|N-(pyridin-2-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)aniline|c1ccc(N(CCN2CCCC2)Cc2ccccn2)cc1|21|281.403|3.184000000000002|19.37|3|0|0.3888888888888889|6|3|2|21|0|0.8104216084240256|0.3972637110012492|1.9909623017508515|-1.83392890087982|1|0|False|1|1
33852|diethyl-[2-[4-methoxy-N-(pyridin-2-ylmethyl)anilino]ethyl]azanium;chloride|CC[NH+](CC)CCN(Cc1ccccn1)c1ccc(OC)cc1|23|314.4530000000001|2.0215|29.8|3|1|0.4210526315789473|9|2|2|23|0|0.7678775913953797|0.45769502893936|3.0878425701766297|-1.1978898209429083|1|0|True|1|1
33853|N,N-diethyl-N'-(4-methoxyphenyl)-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine|CCN(CC)CCN(Cc1ccccn1)c1ccc(OC)cc1|23|313.4450000000001|3.438600000000002|28.6|4|0|0.4210526315789473|9|2|2|23|0|0.7088963766370576|0.4471259130246487|2.103609703043764|-1.539442813872387|1|0|True|1|1
33859|6-chloro-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-oxochromene-2-carboxamide|NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1|28|420.8340000000001|1.6608|157.84999999999997|5|3|0.0|4|3|3|28|0|0.4272094231611184|0.69374349806606|2.3763506016057203|-1.3652135979043682|1|0|False|1|1
33860|6-chloro-4-oxo-N-[4-(pyridin-2-ylsulfamoyl)phenyl]chromene-2-carboxamide|O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cc(=O)c2cc(Cl)ccc2o1|31|455.8790000000002|3.8945000000000025|118.37|6|2|0.0|5|4|4|31|0|0.4708851910567114|0.7526899975355059|2.228782724581418|-1.641832308496994|1|0|False|1|1
33861|6-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-oxochromene-2-carboxamide|Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)cc2)n1|32|470.8940000000002|3.597920000000001|131.26|7|2|0.0476190476190476|5|4|4|32|0|0.4551367732474615|0.6490332012699126|2.361012511626706|-1.682208091491019|1|0|False|1|1
33862|4-[(6-chloro-4-oxochromene-2-carbonyl)amino]benzoic acid|O=C(O)c1ccc(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1|24|343.72200000000004|3.3969000000000014|96.61|4|2|0.0|3|3|3|24|0|0.7593468298549885|0.7870623606032482|1.928015352784508|-1.0125577940857833|1|0|False|1|1
33863|2-[(6-chloro-4-oxochromene-2-carbonyl)amino]acetic acid|O=C(O)CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1|19|281.651|1.2607999999999997|96.61|4|2|0.0833333333333333|3|2|2|19|0|0.8826747777993801|0.653123792758297|2.074889771926884|-0.7886639483171475|1|0|False|1|1
33864|6-[(6-chloro-4-oxochromene-3-carbonyl)amino]hexanoic acid|O=C(O)CCCCCNC(=O)c1coc2ccc(Cl)cc2c1=O|23|337.7590000000001|2.8212|96.61|4|2|0.3125|7|2|2|23|0|0.7571344099654505|0.7708333739569402|2.1361981864353723|-0.3250014724305261|1|0|False|1|1
33866|N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NC2CCCC3CN(C)CCC32)cc(OC)c1OC|26|362.4700000000001|2.5626000000000007|60.03|5|1|0.65|5|3|1|26|6|0.8723282268816929|0.5645295713276197|3.198114029616393|0.0331711629419615|1|0|False|1|1
33869|bis[2-(phenylcarbamoyloxy)ethyl]-(2-phenylethyl)azanium;chloride|O=C(Nc1ccccc1)OCC[NH+](CCOC(=O)Nc1ccccc1)CCc1ccccc1|33|448.54300000000006|3.6114000000000015|81.1|4|3|0.2307692307692307|11|3|3|33|0|0.4186539314764295|0.6323127376249218|2.85996095023555|-0.4220831028979757|1|0|False|1|1
33871|2-(2,3-dimethoxyphenyl)ethyl-bis[2-(phenylcarbamoyloxy)ethyl]azanium;chloride|COc1cccc(CC[NH+](CCOC(=O)Nc2ccccc2)CCOC(=O)Nc2ccccc2)c1OC|37|508.59500000000025|3.6286000000000014|99.56000000000002|6|3|0.2857142857142857|13|3|3|37|0|0.3261864353392359|0.5992646222148662|3.030295866258805|-0.3881391979128027|0|0|False|1|1
33873|2-(2-ethoxy-3-methoxyphenyl)ethyl-bis[2-(phenylcarbamoyloxy)ethyl]azanium;chloride|CCOc1c(CC[NH+](CCOC(=O)Nc2ccccc2)CCOC(=O)Nc2ccccc2)cccc1OC|38|522.6220000000003|4.018700000000002|99.56000000000002|6|3|0.3103448275862069|14|3|3|38|0|0.295858246548644|0.59834421416559|3.0593004424113|-0.5112678040746236|0|0|False|1|1
33875|2-(3-methoxy-2-propoxyphenyl)ethyl-bis[2-(phenylcarbamoyloxy)ethyl]azanium;chloride|CCCOc1c(CC[NH+](CCOC(=O)Nc2ccccc2)CCOC(=O)Nc2ccccc2)cccc1OC|39|536.6490000000002|4.408800000000003|99.56000000000002|6|3|0.3333333333333333|15|3|3|39|0|0.2662056093256535|0.5961090868666025|3.086747649388617|-0.4628742566022744|0|0|False|1|1
33877|1,3-bis(phenylcarbamoyloxy)propan-2-yl-diethylazanium;4-methylbenzenesulfonate|CC[NH+](CC)C(COC(=O)Nc1ccccc1)COC(=O)Nc1ccccc1|28|386.4720000000001|2.777100000000001|81.1|4|3|0.3333333333333333|9|2|2|28|0|0.6190443887541319|0.638155525408944|2.92281889081651|-0.496319537447306|1|0|False|1|1
33879|2-phenylethyl-bis[2-(propylcarbamoyloxy)ethyl]azanium;chloride|CCCNC(=O)OCC[NH+](CCOC(=O)NCCC)CCc1ccccc1|27|380.5090000000001|1.386400000000001|81.1|4|3|0.6|13|1|1|27|0|0.483034633607289|0.3794293858836652|3.187508579220639|-0.4226159393251851|1|0|False|1|1
33881|2-(4-butoxyphenoxy)-N-[3-(diethylamino)propyl]-N-(4-methoxyphenyl)acetamide|CCCCOc1ccc(OCC(=O)N(CCCN(CC)CC)c2ccc(OC)cc2)cc1|32|442.6000000000002|5.018000000000005|51.24000000000001|5|0|0.5|15|2|2|32|0|0.3626925976138662|0.5121424061378709|2.175370871728143|-1.2679009364673066|0|0|False|1|1
33882|2-(4-butoxyphenoxy)-N-(4-methoxyphenyl)-N-(1-piperidin-1-ylethyl)acetamide;2,3-dihydroxybutanedioic acid|CCCCOc1ccc(OCC(=O)N(c2ccc(OC)cc2)C(C)N2CCCCC2)cc1|32|440.5840000000003|5.118000000000005|51.24|5|0|0.5|11|3|2|32|2|0.4541855817812977|0.5143037143622865|2.7775062848872025|-0.9157269753339502|0|0|False|1|1
33883|2-(4-butoxyphenoxy)-N-(4-methoxyphenyl)-N-(1-piperidin-1-ylethyl)acetamide|CCCCOc1ccc(OCC(=O)N(c2ccc(OC)cc2)C(C)N2CCCCC2)cc1|32|440.5840000000003|5.118000000000005|51.24|5|0|0.5|11|3|2|32|2|0.4541855817812977|0.5143037143622865|2.7775062848872025|-0.9157269753339502|0|0|False|1|1
33884|2-(N-[2-(4-butoxyphenoxy)acetyl]-2,5-diethoxyanilino)ethyl-dimethylazanium;chloride|CCCCOc1ccc(OCC(=O)N(CC[NH+](C)C)c2cc(OCC)ccc2OCC)cc1|33|459.60700000000026|3.219400000000001|61.67|5|1|0.5|15|2|2|33|0|0.4145943531749553|0.6359352755420352|2.9031407972591623|-0.9118045358871668|1|0|False|1|1
33885|2-(4-butoxyphenoxy)-N-(2,5-diethoxyphenyl)-N-[2-(dimethylamino)ethyl]acetamide|CCCCOc1ccc(OCC(=O)N(CCN(C)C)c2cc(OCC)ccc2OCC)cc1|33|458.5990000000002|4.636500000000004|60.47000000000001|6|0|0.5|15|2|2|33|0|0.3626180737076526|0.4988672231836214|2.308234097507301|-1.1525861648588036|1|0|False|1|1
33886|2-(4-butoxyphenoxy)-N-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]acetamide|CCCCOc1ccc(OCC(=O)N(CCN(CC)CC)c2ccccc2Cl)cc1|30|432.9920000000001|5.272700000000005|42.010000000000005|4|0|0.4583333333333333|13|2|2|30|0|0.4040297050062181|0.4675956282760165|2.1884575621499565|-1.4474937418319271|0|0|False|1|1
33887|6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine|C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1|35|477.56300000000016|4.257200000000004|69.21000000000001|7|2|0.2692307692307692|10|4|3|35|0|0.423119679276289|0.6239938788435108|2.7094104832006|-1.2575258703847454|1|1|False|1|1
33888|4-N-ethyl-6-methyl-2-N-(2-methylpropyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(C)nc(NCC(C)C)n1|15|209.297|1.67972|62.73|5|2|0.7|5|1|1|15|0|0.7721756008786375|0.4855372576086755|2.3870231750890945|-1.03521520980908|1|0|False|1|1
33889|6-methyl-4-N-(2-methylpropyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|Cc1nc(NCC(C)C)nc(NC(C)C)n1|16|223.324|2.06822|62.73|5|2|0.7272727272727273|5|1|1|16|0|0.7997642355252491|0.4957128229589728|2.433897312557635|-1.0612121062555688|1|0|False|1|1
33890|2-N-butan-2-yl-6-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCC(C)Nc1nc(C)nc(NC(C)C)n1|16|223.324|2.21072|62.73|5|2|0.7272727272727273|5|1|1|16|2|0.8009935781212599|0.4967315848778463|2.9081309738168866|-1.1613917330318817|1|0|False|1|1
33892|2-N,2-N-diethyl-6-methyl-4-N-propyl-1,3,5-triazine-2,4-diamine|CCCNc1nc(C)nc(N(CC)CC)n1|16|223.324|1.84812|53.940000000000005|5|1|0.7272727272727273|6|1|1|16|0|0.7972824968112064|0.4774244234628157|2.4170705033203603|-1.676107025299419|1|0|False|1|1
33893|4-N-methyl-2-N-propyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCCNc1nc(NC)nc(C(Cl)(Cl)Cl)n1|16|284.57800000000003|2.5619000000000005|62.73|5|2|0.625|4|1|1|16|0|0.8321286356645469|0.519118661550542|2.84061681166318|-0.953468998256794|1|0|False|1|1
33894|4-N-ethyl-2-N-propan-2-yl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)C)nc(C(Cl)(Cl)Cl)n1|17|298.605|2.950400000000001|62.73|5|2|0.6666666666666666|4|1|1|17|0|0.836866267677281|0.5289438195159004|2.8727711972251715|-0.8867117759405353|1|0|False|1|1
33895|2-N,2-N,4-N-trimethyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CNc1nc(N(C)C)nc(C(Cl)(Cl)Cl)n1|15|270.551|1.806|53.940000000000005|5|1|0.5714285714285714|2|1|1|15|0|0.8307467338368253|0.4258133904887173|3.002660929454805|-0.9638411392857802|1|0|False|1|1
33896|2-N,2-N-diethyl-4-N-methyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(NC)nc(C(Cl)(Cl)Cl)n1|17|298.605|2.5862|53.940000000000005|5|1|0.6666666666666666|4|1|1|17|0|0.8659774050417569|0.50521838690361|2.962035812609788|-1.056804235244453|1|0|False|1|1
33897|2-N,2-N,4-N-triethyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(N(CC)CC)nc(C(Cl)(Cl)Cl)n1|18|312.632|2.976300000000001|53.940000000000005|5|1|0.7|5|1|1|18|0|0.8471628089244905|0.5273891953229827|2.8917923490688366|-1.1843165194908165|1|0|False|1|1
33898|2-N-ethyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(N)nc(C(Cl)(Cl)Cl)n1|14|256.524|1.7122999999999995|76.72|5|2|0.5|2|1|1|14|0|0.7879140552276036|0.4441636317119655|2.8771221657337165|-1.0431436948228143|1|0|False|1|1
33899|2-(4-methoxyphenoxy)-N-(2-methoxyphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide;chloride|COc1ccc(OCC(=O)N(CC[NH+]2CCCC2)c2ccccc2OC)cc1|28|385.484|1.7945000000000004|52.44|4|1|0.4090909090909091|9|3|2|28|0|0.7152124562801244|0.6517726491437789|3.119108399363519|-0.9382964253423068|1|0|False|1|1
33900|2-(4-methoxyphenoxy)-N-(2-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide|COc1ccc(OCC(=O)N(CCN2CCCC2)c2ccccc2OC)cc1|28|384.47600000000006|3.2116000000000016|51.24000000000001|5|0|0.4090909090909091|9|3|2|28|0|0.6645035437996692|0.5722411055941207|2.0315921600472784|-1.4386380851677365|1|0|False|1|1
33901|3-(N-[2-(4-butoxyphenoxy)acetyl]-3-methoxyanilino)propyl-diethylazanium;chloride|CCCCOc1ccc(OCC(=O)N(CCC[NH+](CC)CC)c2cccc(OC)c2)cc1|32|443.6080000000002|3.600900000000002|52.44|4|1|0.5|15|2|2|32|0|0.4275252697775914|0.5914114534108642|2.953588623207434|-1.06965622191715|1|0|False|1|1
33902|2-(4-butoxyphenoxy)-N-[3-(diethylamino)propyl]-N-(3-methoxyphenyl)acetamide|CCCCOc1ccc(OCC(=O)N(CCCN(CC)CC)c2cccc(OC)c2)cc1|32|442.6000000000002|5.018000000000005|51.24000000000001|5|0|0.5|15|2|2|32|0|0.3626925976138662|0.5121424061378709|2.220349569952994|-1.3948449360549628|0|0|False|1|1
33903|2-(N-[2-(4-butoxyphenoxy)acetyl]-3-ethoxyanilino)ethyl-diethylazanium;chloride|CCCCOc1ccc(OCC(=O)N(CC[NH+](CC)CC)c2cccc(OCC)c2)cc1|32|443.6080000000002|3.600900000000002|52.44|4|1|0.5|15|2|2|32|0|0.4275252697775914|0.5914114534108642|2.952022942734061|-1.149278107734713|1|0|False|1|1
33904|2-(4-butoxyphenoxy)-N-[2-(diethylamino)ethyl]-N-(3-ethoxyphenyl)acetamide|CCCCOc1ccc(OCC(=O)N(CCN(CC)CC)c2cccc(OCC)c2)cc1|32|442.6000000000002|5.018000000000004|51.24000000000001|5|0|0.5|15|2|2|32|0|0.3626925976138662|0.5121424061378709|2.2278356223621234|-1.4928432546428378|0|0|False|1|1
33905|2-(N-[2-(4-ethoxyphenoxy)acetyl]-3-methoxyanilino)ethyl-diethylazanium;2,4,6-trinitrophenolate|CCOc1ccc(OCC(=O)N(CC[NH+](CC)CC)c2cccc(OC)c2)cc1|29|401.5270000000001|2.4306|52.44|4|1|0.4347826086956521|12|2|2|29|0|0.5935779701552356|0.5734103290341337|2.921170925273572|-1.1701967763451655|1|0|False|1|1
33906|N-[2-(diethylamino)ethyl]-2-(4-ethoxyphenoxy)-N-(3-methoxyphenyl)acetamide|CCOc1ccc(OCC(=O)N(CCN(CC)CC)c2cccc(OC)c2)cc1|29|400.51900000000006|3.8477000000000032|51.24000000000001|5|0|0.4347826086956521|12|2|2|29|0|0.5417010772875438|0.5002668853238327|2.1174996307144696|-1.549303145347235|1|0|False|1|1
33907|diethyl-[2-(3-methoxy-N-[2-(4-propoxyphenoxy)acetyl]anilino)ethyl]azanium;chloride|CCCOc1ccc(OCC(=O)N(CC[NH+](CC)CC)c2cccc(OC)c2)cc1|30|415.5540000000001|2.8207000000000013|52.44|4|1|0.4583333333333333|13|2|2|30|0|0.5466581194884982|0.5805215575608741|2.939650503326426|-1.1072132413843934|1|0|False|1|1
33908|N-[2-(diethylamino)ethyl]-N-(3-methoxyphenyl)-2-(4-propoxyphenoxy)acetamide|CCCOc1ccc(OCC(=O)N(CCN(CC)CC)c2cccc(OC)c2)cc1|30|414.5460000000001|4.237800000000004|51.24000000000001|5|0|0.4583333333333333|13|2|2|30|0|0.4907502810163487|0.5049225245979111|2.16434407798706|-1.4736827314197272|1|0|False|1|1
33913|1,2,3-tribromo-5-methylbenzene;1,2,5-tribromo-3-methylbenzene;1,3,5-tribromo-2-methylbenzene|Cc1c(Br)cc(Br)cc1Br|10|328.829|4.282520000000001|0.0|0|0|0.1428571428571428|0|1|1|10|0|0.6664827243425006|0.1841784195266594|2.2610084199299507|-0.3309024576339899|1|0|False|1|1
33914|1,2,3-tribromo-5-methylbenzene|Cc1cc(Br)c(Br)c(Br)c1|10|328.829|4.282520000000001|0.0|0|0|0.1428571428571428|0|1|1|10|0|0.6234681694690867|0.1841784195266594|2.33253445543291|-0.2627973118007899|1|0|False|1|1
33915|1,2,5-tribromo-3-methylbenzene|Cc1cc(Br)cc(Br)c1Br|10|328.829|4.282520000000001|0.0|0|0|0.1428571428571428|0|1|1|10|0|0.6234681694690867|0.1841784195266594|2.393952798628176|-0.3252835974650899|1|0|False|1|1
33916|1,3,5-tribromo-2-methylbenzene|Cc1c(Br)cc(Br)cc1Br|10|328.829|4.282520000000001|0.0|0|0|0.1428571428571428|0|1|1|10|0|0.6664827243425006|0.1841784195266594|2.2610084199299507|-0.3309024576339899|1|0|False|1|1
33919|2-phenyl-3H-benzimidazole-5-sulfonic acid|O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1|19|274.30100000000004|2.4766000000000004|83.05000000000001|3|2|0.0|2|3|3|19|0|0.703126836250588|0.5899947927115408|1.9372053537809268|-1.160093685506579|1|0|False|1|1
33924|2-[(4-chloro-3-nitrophenyl)methylidene]propanedinitrile|N#CC(C#N)=Cc1ccc(Cl)c([N+](=O)[O-])c1|16|233.61399999999995|2.6787600000000014|90.72|4|0|0.0|2|1|1|16|0|0.4460079531095845|0.3473190749670753|2.548549906475344|-1.754013878986638|1|0|True|1|1
33925|5-ethyl-1,3-bis(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O|23|320.345|1.333|76.15|5|0|0.4375|6|2|1|23|0|0.7392468432542614|0.4605308482315744|2.759454058688119|-0.1923738519394651|1|0|False|1|1
33926|1,3-bis(ethoxymethyl)-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCOCN1C(=O)N(COCC)C(=O)C(CC)(c2ccccc2)C1=O|25|348.399|2.1132|76.15|5|0|0.5|8|2|1|25|0|0.672699047644813|0.4631221015020998|2.800173644203399|-0.282685806858028|1|0|False|1|1
33927|N-butyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide|CCCCNC(=O)c1ccc(OCC(O)CNC(C)C)cc1|22|308.422|1.9541999999999995|70.59|4|3|0.5882352941176471|10|1|1|22|2|0.5778876200965064|0.3707559530118817|2.330394902254918|-0.8030994334370756|1|0|False|1|1
33928|4-N-ethyl-2-N-(2-methylpropyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC(C)C)nc(C(Cl)(Cl)Cl)n1|18|312.632|3.1980000000000013|62.73|5|2|0.7|5|1|1|18|0|0.8175576307420849|0.551148583212003|2.825720233684222|-0.7614682889105667|1|0|False|1|1
33929|2,9-dimethylanthracene|Cc1ccc2cc3ccccc3c(C)c2c1|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.7479662011008408|-0.3082368987330125|1|0|False|1|1
33930|N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide|CC(=O)Nc1cccc2c1CCN(C)C2|15|204.273|1.6329|32.34|2|1|0.4166666666666667|1|2|1|15|0|0.7537847893522909|0.2199663727945273|2.040673778144578|-1.1135769672612532|1|0|False|1|1
33932|4-methoxy-N-(2-piperidin-1-ium-1-ylethyl)-N-(pyridin-2-ylmethyl)aniline;chloride|COc1ccc(N(CC[NH+]2CCCCC2)Cc2ccccn2)cc1|24|326.46399999999994|2.165599999999998|29.8|3|1|0.45|7|3|2|24|0|0.8455901865670017|0.5402702976760005|3.276740062928264|-1.1455683371584164|1|0|True|1|1
33933|4-methoxy-N-(2-piperidin-1-ylethyl)-N-(pyridin-2-ylmethyl)aniline|COc1ccc(N(CCN2CCCCC2)Cc2ccccn2)cc1|24|325.456|3.5827000000000027|28.6|4|0|0.45|7|3|2|24|0|0.7777920988835568|0.5270335097556793|2.055070507131948|-1.639813760111584|1|0|True|1|1
33938|3-(2-phenylpropan-2-yl)phenol|CC(C)(c1ccccc1)c1cccc(O)c1|16|212.292|3.7181000000000015|20.23|1|1|0.2|2|2|2|16|0|0.8040228291516069|0.2576561810022169|1.7843238599637168|0.0301173361849437|1|0|False|1|1
33946|diethyl-[2-(3-methoxy-N-[2-(4-methoxyphenoxy)acetyl]anilino)ethyl]azanium;chloride|CC[NH+](CC)CCN(C(=O)COc1ccc(OC)cc1)c1cccc(OC)c1|28|387.5000000000001|2.0405000000000006|52.44000000000001|4|1|0.4090909090909091|11|2|2|28|0|0.6411755187473817|0.5672333534459617|2.9058032603393915|-1.0799925288761|1|0|False|1|1
33947|N-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide|CCN(CC)CCN(C(=O)COc1ccc(OC)cc1)c1cccc(OC)c1|28|386.4920000000001|3.457600000000002|51.24000000000001|5|0|0.4090909090909091|11|2|2|28|0|0.5919863756674277|0.4967122292558899|2.0716128026957694|-1.4726384110568147|1|0|False|1|1
33948|2-(4-butoxyphenoxy)-N-(2-chlorophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide|CCCCOc1ccc(OCC(=O)N(CCN2CCCC2)c2ccccc2Cl)cc1|30|430.9760000000001|5.026700000000004|42.010000000000005|4|0|0.4583333333333333|11|3|2|30|0|0.4688674571631026|0.4696421891461294|2.1369493643031774|-1.5403763145890308|0|0|False|1|1
33954|2-morpholin-4-ium-4-yl-1,2-diphenylethanone;chloride|O=C(c1ccccc1)C(c1ccccc1)[NH+]1CCOCC1|21|282.36300000000006|1.5256999999999994|30.74|2|1|0.2777777777777778|4|3|2|21|2|0.8621620026478968|0.4066461022787714|3.567360587133166|-0.3123410620038095|1|0|False|1|1
33955|2-morpholin-4-yl-1,2-diphenylethanone|O=C(c1ccccc1)C(c1ccccc1)N1CCOCC1|21|281.355|2.942800000000001|29.540000000000003|3|0|0.2777777777777778|4|3|2|21|2|0.8070078524984081|0.4215801334898255|2.283953887381305|-1.0028299127247615|1|0|False|1|1
33956|1,2-diphenyl-2-pyrrolidin-1-ium-1-ylethanone;chloride|O=C(c1ccccc1)C(c1ccccc1)[NH+]1CCCC1|20|266.364|2.2893|21.51|1|1|0.2777777777777778|4|3|2|20|2|0.8424944456615365|0.3112739483208077|3.559652503859688|-0.1535649011922049|1|0|False|1|1
33957|1,2-diphenyl-2-pyrrolidin-1-ylethanone|O=C(c1ccccc1)C(c1ccccc1)N1CCCC1|20|265.356|3.706400000000002|20.31|2|0|0.2777777777777778|4|3|2|20|2|0.7854808220910093|0.312145412647615|2.1861820996875885|-0.8299436364573047|1|0|False|1|1
33958|2,7-bis[2-(diethylamino)ethoxy]fluoren-9-one;dihydrochloride|CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2|30|410.5580000000003|4.339200000000004|42.01|5|0|0.48|12|3|2|30|0|0.444320976258922|0.4792494189720087|2.3597686933716755|-0.4332379652546598|1|0|False|1|1
33963|bis[2-(ethylcarbamoyloxy)ethyl]-(2-phenylethyl)azanium;chloride|CCNC(=O)OCC[NH+](CCOC(=O)NCC)CCc1ccccc1|25|352.4550000000001|0.6062000000000025|81.1|4|3|0.5555555555555556|11|1|1|25|0|0.5449629655123213|0.3659587631220456|3.288949177671768|-0.3382490979597999|1|0|False|1|1
33965|bis[2-(butylcarbamoyloxy)ethyl]-(2-phenylethyl)azanium;chloride|CCCCNC(=O)OCC[NH+](CCOC(=O)NCCCC)CCc1ccccc1|29|408.5630000000002|2.1666000000000007|81.1|4|3|0.6363636363636364|15|1|1|29|0|0.3886547747014373|0.3923150855330043|3.1449748381106613|-0.3248501561503793|1|0|False|1|1
33967|N,N,4-trimethyl-3-naphthalen-1-ylpentan-1-amine|CC(C)C(CCN(C)C)c1cccc2ccccc12|19|255.40500000000003|4.531100000000005|3.24|1|0|0.4444444444444444|5|2|2|19|2|0.7583688226188056|0.3502331658948348|2.5143560783045427|-0.4993509983092998|1|0|False|1|1
33968|N-ethyl-N,4-dimethyl-3-naphthalen-1-ylpentan-1-amine|CCN(C)CCC(c1cccc2ccccc12)C(C)C|20|269.432|4.921200000000004|3.24|1|0|0.4736842105263157|6|2|2|20|2|0.7190827663961663|0.3586333999162334|2.614154855321786|-0.690562547515335|1|0|False|1|1
33969|N-benzyl-N,4-dimethyl-3-naphthalen-1-ylpentan-1-amine|CC(C)C(CCN(C)Cc1ccccc1)c1cccc2ccccc12|25|331.5030000000001|6.101500000000006|3.24|1|0|0.3333333333333333|7|3|3|25|2|0.5052859811672731|0.4187417916735456|2.4774562301729226|-0.6847247732685879|0|0|False|1|1
33972|N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4,5-dihydro-1,3-oxazol-2-amine|c1cc2c(s1)CCCC2NC1=NCCO1|15|222.313|2.1013|33.620000000000005|4|1|0.5454545454545454|1|3|1|15|2|0.7891670898581891|0.3244356365907043|3.3926700358771225|-1.2950136816200135|1|0|False|1|1
33973|N-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-4,5-dihydro-1,3-oxazol-2-amine|c1sc(NC2=NCCO2)c2c1CCCC2|15|222.313|2.4250000000000007|33.620000000000005|4|1|0.5454545454545454|1|3|1|15|0|0.7914018119364707|0.3258427197554436|3.283274657265455|-0.6669883896004134|1|0|False|1|1
33975|3-undecylbenzenesulfonic acid|CCCCCCCCCCCc1cccc(S(=O)(=O)O)c1|21|312.475|5.006600000000004|54.370000000000005|2|1|0.6470588235294118|11|1|1|21|0|0.461538065090644|0.2699264898352863|1.8703062019184813|-0.2588707779005619|0|0|False|1|1
33980|2-(4-butoxyphenoxy)-N-(2,5-diethoxyphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide;chloride|CCCCOc1ccc(OCC(=O)N(CC[NH+]2CCCC2)c2cc(OCC)ccc2OCC)cc1|35|485.6450000000003|3.7536000000000014|61.67|5|1|0.5357142857142857|15|3|2|35|0|0.3894965336323571|0.6403137807574429|3.2196919759652616|-0.884129802334646|1|0|False|1|1
33981|2-(4-butoxyphenoxy)-N-(2,5-diethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide|CCCCOc1ccc(OCC(=O)N(CCN2CCCC2)c2cc(OCC)ccc2OCC)cc1|35|484.63700000000034|5.170700000000005|60.47000000000001|6|0|0.5357142857142857|15|3|2|35|0|0.3251451123241118|0.5010363154472309|2.3475254870086726|-1.284403130194989|0|0|False|1|1
33982|2,2-dichloro-1-(2-chlorophenyl)ethanol|OC(c1ccccc1Cl)C(Cl)Cl|12|225.502|3.177100000000001|20.23|1|1|0.25|2|1|1|12|2|0.7666763548152605|0.1841731777847691|2.789522516942581|-0.3156146875410416|1|0|False|1|1
33983|2,2-dichloro-1-(3-chlorophenyl)ethanol|OC(c1cccc(Cl)c1)C(Cl)Cl|12|225.502|3.1771000000000003|20.23|1|1|0.25|2|1|1|12|2|0.7666763548152605|0.1841731777847691|2.7734782861733507|-0.3692851384967582|1|0|False|1|1
33985|2-[4-(2,2-dibromoacetyl)anilino]-2-ethoxy-1-(4-nitrophenyl)ethanone|CCOC(Nc1ccc(C(=O)C(Br)Br)cc1)C(=O)c1ccc([N+](=O)[O-])cc1|27|500.14300000000014|4.550800000000003|98.54|6|1|0.2222222222222222|9|2|2|27|2|0.1784981017336313|0.6933973526412222|3.07266562319397|-0.6536794216291406|0|0|False|1|1
33986|1-(3-chlorophenyl)-2-[4-(2,2-dichloroacetyl)anilino]-2-hydroxyethanone|O=C(c1ccc(NC(O)C(=O)c2cccc(Cl)c2)cc1)C(Cl)Cl|23|372.635|3.939600000000001|66.4|4|2|0.125|6|2|2|23|2|0.4577821343095877|0.8108269714174581|2.813790096640446|-0.4943846183072782|1|0|False|1|1
33987|2-[4-(2,2-dichloroacetyl)anilino]-2-hydroxy-1-phenylethanone|O=C(c1ccc(NC(O)C(=O)c2ccccc2)cc1)C(Cl)Cl|22|338.18999999999994|3.286200000000002|66.4|4|2|0.125|6|2|2|22|2|0.4818951498408709|0.7839748265649763|2.689577752191866|-0.1735395947666818|1|0|False|1|1
33988|2-[4-(2,2-dichloroacetyl)anilino]-2-hydroxy-1-(4-methylphenyl)ethanone|Cc1ccc(C(=O)C(O)Nc2ccc(C(=O)C(Cl)Cl)cc2)cc1|23|352.217|3.5946200000000017|66.4|4|2|0.1764705882352941|6|2|2|23|2|0.4736948078834855|0.7957250344367434|2.726352734003082|-0.2624177264324261|1|0|False|1|1
33989|2-[4-(2,2-dichloroacetyl)anilino]-2-hydroxy-1-(4-methoxyphenyl)ethanone|COc1ccc(C(=O)C(O)Nc2ccc(C(=O)C(Cl)Cl)cc2)cc1|24|368.216|3.2948000000000013|75.63|5|2|0.1764705882352941|7|2|2|24|2|0.4456773485624697|0.8409739087511473|2.712500210573712|-0.1470276013492833|1|0|False|1|1
33990|2-[4-(2,2-dichloroacetyl)anilino]-2-hydroxy-1-(4-phenoxyphenyl)ethanone|O=C(c1ccc(NC(O)C(=O)c2ccc(Oc3ccccc3)cc2)cc1)C(Cl)Cl|29|430.287|5.078500000000002|75.63000000000001|5|2|0.0909090909090909|8|3|3|29|2|0.296294982055531|0.9360980023586604|2.716399136905874|-0.2544021532648621|0|0|False|1|1
33991|2-[4-(2,2-dichloroacetyl)anilino]-2-hydroxy-1-(4-phenylphenyl)ethanone|O=C(c1ccc(NC(O)C(=O)c2ccc(-c3ccccc3)cc2)cc1)C(Cl)Cl|28|414.288|4.953200000000002|66.4|4|2|0.0909090909090909|7|3|3|28|2|0.3261541947517196|0.9180068140491754|2.6681729330114266|-0.1955195027127143|1|0|False|1|1
33994|1-(4-chlorophenyl)-2-[4-(2,2-dichloroacetyl)anilino]-2-hydroxyethanone|O=C(c1ccc(NC(O)C(=O)c2ccc(Cl)cc2)cc1)C(Cl)Cl|23|372.635|3.939600000000001|66.4|4|2|0.125|6|2|2|23|2|0.4577821343095877|0.8108269714174581|2.741858228508578|-0.3415260596886087|1|0|False|1|1
33995|2-[4-(2,2-dichloroacetyl)anilino]-2-hydroxy-1-(4-phenylsulfanylphenyl)ethanone|O=C(c1ccc(NC(O)C(=O)c2ccc(Sc3ccccc3)cc2)cc1)C(Cl)Cl|29|446.355|5.437400000000002|66.4|5|2|0.0909090909090909|8|3|3|29|2|0.2742174717983257|0.9339959454559688|2.874512082496869|-0.4392891931097241|0|0|False|1|1
33996|N-benzyl-N-methyl-3-naphthalen-1-ylpropan-1-amine|CN(CCCc1cccc2ccccc12)Cc1ccccc1|22|289.422|4.904400000000004|3.24|1|0|0.238095238095238|6|3|3|22|0|0.6233250379692198|0.4028980358581322|1.693210221092084|-0.9398092331133908|1|0|False|1|1
33997|2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl-methyl-(2-phenylethyl)azanium;chloride|CCOC(C(=O)OCC[NH+](C)CCc1ccccc1)(c1ccccc1)c1ccccc1|31|418.5570000000001|3.267300000000003|39.97|3|1|0.2962962962962963|11|3|3|31|2|0.4860764244719841|0.5180919814098424|3.442052928367911|-0.1014886794087096|1|0|False|1|1
34001|3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid;hydrochloride|NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1|22|305.374|2.3743000000000007|89.62000000000002|4|2|0.5294117647058824|6|2|1|22|0|0.6218662171968321|0.5326516430686223|2.072220131380305|-0.1476244909949136|1|0|False|1|1
34002|2-[carboxymethyl-[[5-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-hydroxy-3-methylphenyl]methyl]amino]acetic acid|Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)cc(CN(CC(=O)O)CC(=O)O)c1O|28|516.1420000000003|2.8846200000000013|127.5|6|3|0.2222222222222222|7|2|1|28|0|0.4761266143022462|0.486383596407613|3.132900467739586|-0.2520846020989714|0|0|True|1|1
34003|N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrolidin-2-imine|COc1ccc(CCN=C2CCCN2C)cc1OC|19|262.35299999999995|2.3704|34.06|3|0|0.5333333333333333|5|2|1|19|0|0.8166936738658167|0.3084297294115629|2.402015610191185|-0.3762657672613947|1|0|False|1|1
34009|2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enoic acid|O=C(O)C(=Cc1ccc([N+](=O)[O-])o1)c1ccco1|18|249.178|2.4060000000000006|106.72|5|1|0.0|4|2|2|18|0|0.5060953884452565|0.6799996732194471|2.705553272145762|-1.1092160352993057|1|0|False|1|1
34020|4-(5-morpholin-4-ium-4-ylidenedithiol-3-yl)morpholine;chloride|c1c(N2CCOCC2)ssc1=[N+]1CCOCC1|17|273.4030000000001|0.4486000000000001|24.71|5|0|0.7272727272727273|1|3|1|17|0|0.5484620856255056|0.2679323037982546|3.7755978035600135|-0.811676870967359|1|0|False|1|1
34021|4-(5-morpholin-4-ium-4-ylidenedithiol-3-yl)morpholine|c1c(N2CCOCC2)ssc1=[N+]1CCOCC1|17|273.4030000000001|0.4486000000000001|24.71|5|0|0.7272727272727273|1|3|1|17|0|0.5484620856255056|0.2679323037982546|3.7755978035600135|-0.811676870967359|1|0|False|1|1
34025|5-acetamido-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid|CC(=O)Nc1ccc(C=Cc2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1|29|454.5070000000002|3.043100000000001|150.2|7|3|0.0588235294117647|6|2|2|29|0|0.2607764321553559|0.5727924045508855|2.8679323771425267|-0.7495569608822346|1|0|False|1|1
34026|dibutyl-[2-(9H-fluorene-9-carbonyloxy)ethyl]azanium;chloride|CCCC[NH+](CCCC)CCOC(=O)C1c2ccccc2-c2ccccc21|27|366.525|3.827200000000002|30.74|2|1|0.4583333333333333|10|3|2|27|0|0.6480588141654718|0.3586616512643965|3.2470395713054767|-0.1558319350698333|1|0|False|1|1
34028|2-(9,10-dihydroanthracene-9-carbonyloxy)ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)C1c2ccccc2Cc2ccccc21|24|324.4440000000001|2.1906000000000008|30.74|2|1|0.3809523809523809|6|3|2|24|0|0.8259403999840644|0.4442619962529279|3.2789043758963734|-0.0764301626978083|1|0|False|1|1
34030|6-propyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol|CCCC1=NCC(O)COc2ccccc21|16|219.284|2.0291|41.82000000000001|3|1|0.4615384615384615|2|2|1|16|2|0.8265361726656667|0.3158112298488178|3.158735158307824|0.5255764039991313|1|0|False|1|1
34031|6-benzyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol|OC1CN=C(Cc2ccccc2)c2ccccc2OC1|20|267.32800000000003|2.4717|41.82000000000001|3|1|0.2352941176470588|2|3|2|20|2|0.9078857810096128|0.4722472281614918|2.859314042321225|0.3889232614420449|1|0|False|1|1
34032|6-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazocin-3-ol|OC1CN=C(CCc2ccccc2)c2ccccc2OC1|21|281.3550000000001|2.861800000000001|41.82000000000001|3|1|0.2777777777777778|3|3|2|21|2|0.9396415371015582|0.5199324762291786|2.8831104630636872|0.469189843853119|1|0|False|1|1
34033|6-pyridin-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol|OC1CN=C(c2ccccn2)c2ccccc2OC1|19|254.289|1.6723|54.71000000000001|4|1|0.2|1|3|2|19|2|0.8419036942107724|0.5320734693540833|2.9646064100482707|0.2243963267903105|1|0|False|1|1
34034|8,10-dichloro-6-methyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol|CC1=NCC(O)COc2c(Cl)cc(Cl)cc21|16|260.12|2.5557000000000007|41.82000000000001|3|1|0.3636363636363636|0|2|1|16|2|0.7784216820401116|0.2962207163287512|3.4808270707432154|0.2341966118928812|1|0|False|1|1
34035|11-methyl-16-oxa-12-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8,11-hexaen-14-ol|CC1=NCC(O)COc2c1ccc1ccccc21|18|241.29|2.4021|41.82000000000001|3|1|0.2666666666666666|0|3|2|18|2|0.7691811707320367|0.4096235826913899|3.0982693844852385|0.5621405106442667|1|0|False|1|1
34038|(5-hydroxy-4-oxo-5,5-diphenylpentyl)-trimethylazanium;iodide|C[N+](C)(C)CCCC(=O)C(O)(c1ccccc1)c1ccccc1|23|312.43300000000005|2.978000000000001|37.3|2|1|0.35|7|2|2|23|0|0.79816751715165|0.4633484337327694|2.4335378498969096|0.2485260562737043|1|0|False|1|1
34039|(5-hydroxy-4-oxo-5,5-diphenylpentyl)-trimethylazanium|C[N+](C)(C)CCCC(=O)C(O)(c1ccccc1)c1ccccc1|23|312.43300000000005|2.978000000000001|37.3|2|1|0.35|7|2|2|23|0|0.79816751715165|0.4633484337327694|2.4335378498969096|0.2485260562737043|1|0|False|1|1
34041|[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]azanium;chloride|CC(CCc1ccc2c(c1)OCO2)N[NH3+]|15|209.269|0.4828999999999999|58.13|3|2|0.4545454545454545|4|2|1|15|2|0.709195411853287|0.3784296838967764|3.19151776396299|-0.0526026759815866|1|0|False|1|1
34042|4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine|CC(CCc1ccc2c(c1)OCO2)NN|15|208.261|1.1996999999999998|56.510000000000005|4|2|0.4545454545454545|4|2|1|15|2|0.5763686649696284|0.4436220097145357|2.7411989804209504|-0.0738052286337533|1|0|False|1|1
34044|3-benzyl-5-(prop-2-ynoxymethyl)oxolan-2-one|C#CCOCC1CC(Cc2ccccc2)C(=O)O1|18|244.29|1.8106|35.53|3|0|0.4|5|2|1|18|4|0.4499944444090451|0.3031666841986276|3.277839234301979|0.4368982176046667|1|0|False|1|1
34045|3-[(4-fluorophenyl)methyl]-4-(prop-2-ynoxymethyl)oxolan-2-one|C#CCOCC1COC(=O)C1Cc1ccc(F)cc1|19|262.28|1.8072|35.53|3|0|0.4|5|2|1|19|4|0.4610036662642559|0.3090988735795618|3.39172965518764|0.3233503311208948|1|0|False|1|1
34046|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-octylazanium;chloride|CCCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|30|412.5940000000001|4.902600000000005|46.53|3|1|0.5|13|2|2|30|0|0.2890454411566813|0.487895397556128|2.4649652544576472|0.0328841263190133|1|0|False|1|1
34047|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-octylazanium|CCCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|30|412.5940000000001|4.902600000000005|46.53|3|1|0.5|13|2|2|30|0|0.2890454411566813|0.487895397556128|2.4649652544576472|0.0328841263190133|1|0|False|1|1
34055|4,4-diphenylbutan-2-yl-ethyl-dimethylazanium|CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1|21|282.451|4.693400000000004|0.0|0|0|0.4|6|2|2|21|2|0.6740720532374792|0.327515197269843|2.8149581646240183|0.1639977249325524|1|0|False|1|1
34059|8-(4,7-dimethoxy-5-methyl-2-oxochromen-8-yl)-4,7-dimethoxy-5-methylchromen-2-one|COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12|32|438.4320000000002|4.217640000000003|97.34000000000002|8|0|0.25|5|4|4|32|0|0.4274592967963264|0.5047205872776355|2.761218265413336|0.5151930988715031|1|1|False|1|1
34060|tert-butyl-[2-hydroxy-3-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propyl]azanium;chloride|CC(C)(C)[NH2+]CC(O)COc1cccc2c1CCCC2=O|21|292.39900000000006|1.3072000000000008|63.14000000000001|3|2|0.5882352941176471|5|2|1|21|2|0.8598262925325889|0.4378889773182722|3.5917758690703607|-0.0646361346154557|1|0|False|1|1
34062|1-(4-fluorophenyl)-3-piperidin-1-ium-1-ylbutan-1-one;chloride|CC(CC(=O)c1ccc(F)cc1)[NH+]1CCCCC1|18|250.337|1.8558|21.51|1|1|0.5333333333333333|4|2|1|18|2|0.8092711474046415|0.2152161418647453|3.8471492661420426|-0.6041297228139667|1|0|False|1|1
34063|1-(4-fluorophenyl)-3-piperidin-1-ylbutan-1-one|CC(CC(=O)c1ccc(F)cc1)N1CCCCC1|18|249.32899999999992|3.2729000000000017|20.31|2|0|0.5333333333333333|4|2|1|18|2|0.7632425903130232|0.2167822156648899|2.346978225418061|-1.271334246292689|1|0|False|1|1
34064|1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)butan-1-one;dihydrochloride|CC(CC(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1|24|326.4150000000001|3.609200000000003|23.550000000000004|3|0|0.35|5|3|2|24|2|0.7843722746616845|0.4318981122002667|2.338159955176934|-1.407727475712138|1|0|False|1|1
34065|1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)butan-1-one|CC(CC(=O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1|24|326.4150000000001|3.609200000000003|23.550000000000004|3|0|0.35|5|3|2|24|2|0.7843722746616845|0.4318981122002667|2.338159955176934|-1.407727475712138|1|0|False|1|1
34066|6-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol|CC(C)C1=NCC(O)COc2ccccc21|16|219.284|1.885|41.82000000000001|3|1|0.4615384615384615|1|2|1|16|2|0.7832713643183012|0.2934475968450051|3.254765392421537|0.5091251971320875|1|0|False|1|1
34067|6,8,10-trimethyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol|CC1=NCC(O)COc2c(C)cc(C)cc21|16|219.284|1.86574|41.82000000000001|3|1|0.4615384615384615|0|2|1|16|2|0.7233747210744284|0.2812393951508758|3.430615881932028|0.7036131993600063|1|0|False|1|1
34068|diethyl-[2-(9-hydroxyfluorene-9-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C1(O)c2ccccc2-c2ccccc21|24|326.41600000000005|1.370800000000001|50.97|3|2|0.35|6|3|2|24|0|0.7885623795775077|0.6193274923740575|3.3208977361167147|0.2975477554375168|1|0|False|1|1
34073|3-(2-methoxyphenyl)propyl-trimethylazanium;iodide|COc1ccccc1CCC[N+](C)(C)C|15|208.325|2.3340000000000005|9.23|1|0|0.5384615384615384|5|1|1|15|0|0.6748505349113061|0.1465331435183044|2.0597608861585144|0.222440814869|1|0|False|1|1
34074|3-(2-methoxyphenyl)propyl-trimethylazanium|COc1ccccc1CCC[N+](C)(C)C|15|208.325|2.3340000000000005|9.23|1|0|0.5384615384615384|5|1|1|15|0|0.6748505349113061|0.1465331435183044|2.0597608861585144|0.222440814869|1|0|False|1|1
34077|N-(4-amino-2,6-dimethylphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(C)cc(N)cc1C|18|249.358|2.16594|58.36|3|2|0.5|5|1|1|18|0|0.7862339704310528|0.4184877052281998|2.113347156761145|-1.572379869983083|1|0|False|1|1
34078|1-ethoxy-4-[1-(4-ethoxyphenyl)-2,2-dimethylpropyl]benzene|CCOc1ccc(C(c2ccc(OCC)cc2)C(C)(C)C)cc1|23|312.45300000000003|5.662000000000005|18.46|2|0|0.4285714285714285|6|2|2|23|0|0.684700458000847|0.3326670422173911|1.9830445806661423|-0.3383293482767348|0|0|False|1|1
34082|6-hydroxy-5-[(4-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid|COc1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1|25|358.3750000000001|4.216100000000002|108.55|6|2|0.0588235294117647|4|3|3|25|0|0.5360958878734418|0.7983963152696765|2.4139077196931247|-0.5005527373979559|1|0|True|1|1
34084|(7S)-7-amino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one;2,3-dihydroxybutanedioic acid|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N)CC2|26|357.4060000000002|2.6942000000000004|80.01|6|1|0.35|4|3|2|26|2|0.9061941475262528|0.7422559391894137|2.956809483459942|1.0903763135589617|1|0|False|1|1
34112|1-(3-benzo[b][1]benzazepin-11-ylpropyl)-4-piperidin-1-ylpiperidine-4-carboxamide|NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1|33|444.62300000000016|4.504400000000004|52.81000000000001|4|1|0.4642857142857143|6|5|2|33|0|0.7125777166271404|0.8041092416285693|2.7474930676027185|-0.5162009449308121|1|1|False|1|1
34114|1-(3-benzo[b][1]benzazepin-11-ylpropyl)-4-(dimethylamino)piperidine-4-carboxamide|CN(C)C1(C(N)=O)CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1|30|404.55800000000016|3.5801000000000025|52.81|4|1|0.4|6|4|2|30|0|0.799603443283479|0.7857212498844255|2.7748089164591203|-0.5438155732729834|1|0|False|1|1
34116|1-[3-(9,9-dimethylacridin-10-yl)propyl]-4-(dimethylamino)piperidine-4-carboxamide|CN(C)C1(C(N)=O)CCN(CCCN2c3ccccc3C(C)(C)c3ccccc32)CC1|31|420.6010000000002|3.7356000000000034|52.81|4|1|0.5|6|4|2|31|0|0.7736026718988123|0.793843328053592|2.668983279199216|-0.5348109738919129|1|0|False|1|1
34118|9,9-dimethyl-10-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propyl]acridine|CN1CCN(C2CCN(CCCN3c4ccccc4C(C)(C)c4ccccc43)CC2)CC1|32|432.6560000000003|4.5659000000000045|12.96|4|0|0.5714285714285714|5|5|2|32|0|0.6862828840003475|0.4799996801384298|2.3821637275076|-0.7430916095062469|1|1|False|1|1
34124|4-chloro-N-(2-morpholin-4-ylethyl)-2-prop-2-enoxybenzamide|C=CCOc1cc(Cl)ccc1C(=O)NCCN1CCOCC1|22|324.80800000000016|1.9668|50.8|4|1|0.4375|7|2|1|22|0|0.7791088372220552|0.5056758185962738|2.12403984070324|-1.929199821760804|1|0|False|1|1
34125|4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-prop-2-enoxybenzamide|C=CCOc1cc(Cl)ccc1C(=O)NCCN1CCN(C)CC1|23|337.85100000000017|1.882|44.81|4|1|0.4705882352941176|7|2|1|23|0|0.7716576804260588|0.4956421061035715|2.1266583528554897|-1.7543084227981955|1|0|False|1|1
34126|4-chloro-2-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)benzamide|C=CCOc1cc(Cl)ccc1C(=O)NCCN1CCCC1|21|308.80900000000014|2.7304000000000013|41.57|3|1|0.4375|7|2|1|21|0|0.7875612191753346|0.4108705310370354|2.042300543509093|-1.7818276877173236|1|0|False|1|1
34127|disodium;4-[3-pyridin-2-yl-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate|O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1|32|468.47200000000015|2.0758|165.96|10|0|0.0|5|4|4|32|0|0.3955723892973196|0.3314982519692958|2.9534448193190137|-1.057644468395156|1|0|False|1|1
34128|4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid|O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1|32|470.48800000000017|2.761000000000001|160.29999999999998|8|2|0.0|5|4|4|32|0|0.4149718654469789|0.519952427634326|2.4475709731651687|-0.9922028498690312|1|0|False|1|1
34131|1-[3-(9,9-dimethylacridin-10-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide|CC1(C)c2ccccc2N(CCCN2CCC(C(N)=O)(N3CCCCC3)CC2)c2ccccc21|34|460.6660000000003|4.659900000000004|52.81|4|1|0.5517241379310345|6|5|2|34|0|0.6812441337781868|0.8083546597324426|2.658910919738558|-0.5073249070628352|1|1|False|1|1
34136|cyclohexyl-[1-(2-methoxybenzoyl)oxypropan-2-yl]azanium;chloride|COc1ccccc1C(=O)OCC(C)[NH2+]C1CCCCC1|21|292.39900000000006|2.1366|52.14|3|1|0.5882352941176471|6|2|1|21|2|0.8173114005487131|0.4256633599026317|3.397518229813068|-0.3127954340853605|1|0|False|1|1
34138|cyclohexyl-[1-(4-ethoxybenzoyl)oxypropan-2-yl]azanium;chloride|CCOc1ccc(C(=O)OCC(C)[NH2+]C2CCCCC2)cc1|22|306.426|2.5267|52.14|3|1|0.6111111111111112|7|2|1|22|2|0.7876365344787398|0.4333352975710542|3.332883570963258|-0.4326797498896303|1|0|False|1|1
34140|2,4-dichloro-1-(2,4-dichlorophenoxy)benzene|Clc1ccc(Oc2ccc(Cl)cc2Cl)c(Cl)c1|17|307.991|6.092500000000002|9.23|1|0|0.0|2|2|2|17|0|0.6517669968995582|0.1986302931213616|1.6521739468160064|-0.7216914343510471|0|0|False|1|1
34142|2-(5-methoxy-2-methyl-1-benzofuran-3-yl)ethylazanium;chloride|COc1ccc2oc(C)c(CC[NH3+])c2c1|15|206.265|1.53422|50.010000000000005|2|1|0.3333333333333333|3|2|2|15|0|0.82762422360754|0.402597625458294|2.9362792726500704|-0.0546781192316466|1|0|False|1|1
34143|2-(5-methoxy-2-methyl-1-benzofuran-3-yl)ethanamine|COc1ccc2oc(C)c(CCN)c2c1|15|205.25699999999995|2.2510200000000005|48.39|3|1|0.3333333333333333|3|2|2|15|0|0.8356021339038913|0.4947017816904143|2.192144107814906|0.14610105097492|1|0|False|1|1
34153|2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|Cc1ccc(C(C)C)c(OCC2=NCC[NH2+]2)c1|17|233.33499999999995|1.4727199999999998|38.2|2|1|0.5|4|2|1|17|0|0.8400553273771444|0.288001637219112|3.483167543379018|-0.551198596999053|1|0|False|1|1
34154|2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1H-imidazole|Cc1ccc(C(C)C)c(OCC2=NCCN2)c1|17|232.327|2.49892|33.62|3|1|0.5|4|2|1|17|0|0.865002523868336|0.3469326509250486|2.475617543379018|-0.5220758762241706|1|0|False|1|1
34158|9,9-dimethyl-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]acridine|CC1(C)c2ccccc2N(CCCN2CCC(N3CCCC3)CC2)c2ccccc21|30|403.6140000000002|5.414300000000006|9.72|3|0|0.5555555555555556|5|5|2|30|0|0.6604093221107484|0.3781960010302451|2.2933469348360944|-0.6600479175237999|0|0|False|1|1
34160|1-[3-(3-chlorobenzo[b][1]benzazepin-11-yl)propyl]-4-(dimethylamino)piperidine-4-carboxamide|CN(C)C1(C(N)=O)CCN(CCCN2c3ccccc3C=Cc3cc(Cl)ccc32)CC1|31|439.0030000000002|4.233500000000004|52.81|4|1|0.4|6|4|2|31|0|0.7326647631901504|0.8018665038694934|2.849625381924074|-0.8497024406740162|1|1|False|1|1
34162|1-[3-(9,9-dimethylacridin-10-yl)-2-methylpropyl]-4-piperidin-1-ylpiperidine-4-carboxamide|CC(CN1CCC(C(N)=O)(N2CCCCC2)CC1)CN1c2ccccc2C(C)(C)c2ccccc21|35|474.69300000000015|4.905900000000004|52.81|4|1|0.5666666666666667|6|5|2|35|2|0.6466389131453101|0.8106961457590399|3.2270780567856097|-0.38127608578814|1|1|False|1|1
34172|3-(3-methoxyphenyl)-1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]-3-propylpyrrolidine|CCCC1(c2cccc(OC)c2)CCN(CCCC2(c3ccccc3)OCCO2)C1|30|409.57000000000016|5.118800000000005|30.930000000000003|4|0|0.5384615384615384|9|4|2|30|2|0.5752283423711644|0.4964540079755823|3.176747907853353|-0.2048076303841133|0|1|False|1|1
34173|4-[3-(3-methoxyphenyl)-3-propylpyrrolidin-1-yl]-1-phenylbutan-1-one|CCCC1(c2cccc(OC)c2)CCN(CCCC(=O)c2ccccc2)C1|27|365.51700000000005|5.101900000000005|29.54|3|0|0.4583333333333333|9|3|2|27|2|0.5789613431025715|0.4090477675531518|2.6838799203313446|-0.4249832129561963|0|0|False|1|1
34174|N-methyl-4-[(4-methylphenyl)diazenyl]aniline|CNc1ccc(N=Nc2ccc(C)cc2)cc1|17|225.29500000000004|4.4521200000000025|36.75|3|1|0.1428571428571428|3|2|2|17|0|0.7694824380627776|0.4766791542592681|2.068400333802879|-0.7460506724801118|1|0|True|1|1
34176|N,N-dimethyl-1-(3-phenyl-1,3-dihydro-2-benzofuran-1-yl)methanamine|CN(C)CC1OC(c2ccccc2)c2ccccc21|19|253.345|3.408900000000002|12.47|2|0|0.2941176470588235|3|3|2|19|4|0.8308572217199085|0.262725671413031|2.977127324185309|0.0641806943059|1|0|False|1|1
34179|1,3-bis(isothiocyanatomethyl)benzene|S=C=NCc1cccc(CN=C=S)c1|14|220.322|2.8922000000000017|24.72|4|0|0.2|4|1|1|14|0|0.5754500553138523|0.3115169210230104|3.276169816461369|-0.0205877259669357|1|0|False|1|1
34180|6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol|CCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21|21|286.415|4.955600000000004|29.46|2|1|0.5789473684210527|2|3|1|21|4|0.7789342369705518|0.2578907188384333|3.50410806330661|2.35664041189572|1|0|False|1|1
34194|1-chloro-2,3,4-trinitrobenzene;1-chloro-2,3,5-trinitrobenzene;2-chloro-1,3,4-trinitrobenzene|O=[N+]([O-])c1cc(Cl)c([N+](=O)[O-])c([N+](=O)[O-])c1|16|247.55|2.0646000000000004|129.42000000000002|6|0|0.0|3|1|1|16|0|0.5933590498652713|0.3366996419072779|2.4952741789130606|-1.156856717079063|1|0|False|1|1
34195|2-chloro-1,3,4-trinitrobenzene|O=[N+]([O-])c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1Cl|16|247.55|2.0645999999999995|129.42000000000002|6|0|0.0|3|1|1|16|0|0.5933590498652713|0.3366996419072779|2.550213015686042|-0.8093697435955625|1|0|False|1|1
34196|1-chloro-2,3,4-trinitrobenzene|O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1[N+](=O)[O-]|16|247.54999999999995|2.0646000000000004|129.42000000000002|6|0|0.0|3|1|1|16|0|0.5933590498652713|0.3366996419072779|2.5505034472057435|-1.059494500475375|1|0|False|1|1
34197|1-chloro-2,3,5-trinitrobenzene|O=[N+]([O-])c1cc(Cl)c([N+](=O)[O-])c([N+](=O)[O-])c1|16|247.55|2.0646000000000004|129.42000000000002|6|0|0.0|3|1|1|16|0|0.5933590498652713|0.3366996419072779|2.4952741789130606|-1.156856717079063|1|0|False|1|1
34199|1-[3-(2-chlorobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide|NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3C=Cc3ccc(Cl)cc32)CC1|34|479.06800000000015|5.157800000000005|52.81000000000001|4|1|0.4642857142857143|6|5|2|34|0|0.6227972223475166|0.8109656167768013|2.839733539975464|-0.6855336339762883|0|1|False|1|1
34200|1-benzoylindole-2,3-dione|O=C1C(=O)N(C(=O)c2ccccc2)c2ccccc21|19|251.241|2.0563|54.45|3|0|0.0|1|3|2|19|0|0.5754752878450274|0.3849555372572593|1.8325925332681048|-0.5203605556272315|1|0|False|1|1
34206|6-(2-chloroethyl)-5,7,12,13-tetrahydrobenzo[d][2]benzazonine|ClCCN1Cc2ccccc2CCc2ccccc2C1|20|285.81800000000004|4.026200000000003|3.24|1|0|0.3333333333333333|2|3|2|20|0|0.7533122755658009|0.3098295602663291|2.4470811870409133|-0.6411333824838001|1|0|False|1|1
34207|3-(5,7,12,13-tetrahydrobenzo[d][2]benzazonin-6-yl)propan-1-ol|OCCCN1Cc2ccccc2CCc2ccccc2C1|21|281.39900000000006|3.169800000000002|23.47|2|1|0.3684210526315789|3|3|2|21|0|0.9338491669694609|0.3697969805810646|2.379414185148054|-0.4990230984189095|1|0|False|1|1
34208|2-(5,7,12,13-tetrahydrobenzo[d][2]benzazonin-6-yl)ethanol|OCCN1Cc2ccccc2CCc2ccccc2C1|20|267.372|2.779700000000001|23.47|2|1|0.3333333333333333|2|3|2|20|0|0.9041612118791824|0.3361796357167905|2.3573721909522565|-0.562227895207005|1|0|False|1|1
34209|N-(9H-fluoren-1-yl)acetamide|CC(=O)Nc1cccc2c1Cc1ccccc1-2|17|223.275|3.216200000000001|29.1|1|1|0.1333333333333333|1|3|2|17|0|0.6739434898699771|0.2625898676585539|1.8864618722644195|-0.5747878983769881|1|0|False|1|1
34210|N-(9H-fluoren-4-yl)acetamide|CC(=O)Nc1cccc2c1-c1ccccc1C2|17|223.275|3.216200000000001|29.1|1|1|0.1333333333333333|1|3|2|17|0|0.6739434898699771|0.2625898676585539|1.949405357350761|-0.4235023807519234|1|0|False|1|1
34213|2-[4-chloro-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid|COc1ccccc1C=CC(=O)c1cc(Cl)ccc1OCC(=O)O|24|346.76600000000013|3.7081000000000026|72.83|4|1|0.1111111111111111|7|2|2|24|0|0.6108578758818618|0.7864450615669863|2.0110860760910523|-0.6538623229137375|1|0|False|1|1
34215|3-benzoyl-5-(prop-2-ynoxymethyl)oxolan-2-one|C#CCOCC1CC(C(=O)c2ccccc2)C(=O)O1|19|258.273|1.4508|52.60000000000001|4|0|0.3333333333333333|5|2|1|19|4|0.2636097562272801|0.3923213101127694|3.411057860315845|-0.1692195518090578|1|0|False|1|1
34217|2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile|N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl|14|247.468|3.0957600000000007|67.81|3|1|0.0|0|1|1|14|0|0.7162968580413879|0.3254049242828648|3.0357959703075226|-0.1689289930700643|1|0|False|1|1
34219|4-tetradecylbenzenesulfonic acid|CCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1|24|354.556|6.176900000000006|54.370000000000005|2|1|0.7|14|1|1|24|0|0.3205733668533961|0.2788899540866692|1.879545699917621|-0.083426393151425|0|0|False|1|1
34221|5-propan-2-ylnaphthalene-1-sulfonic acid|CC(C)c1cccc2c(S(=O)(=O)O)cccc12|17|250.319|3.209900000000001|54.370000000000005|2|1|0.2307692307692307|2|2|2|17|0|0.8325521282553405|0.4064812433726537|1.9315097256532656|-0.3556401815516881|1|0|False|1|1
34232|15-methylpentacyclo[10.6.2.02,6.09,19.016,20]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene|Cc1ccc2ccc3ccc4cccc-4c4ccc1c2c34|21|266.343|5.997220000000004|0.0|0|0|0.0476190476190476|0|5|3|21|0|0.3223908597601684|0.2677296603356438|1.9193922556679013|-0.0012254070456285|0|0|False|1|1
34239|4-(4-amino-3-chlorophenoxy)-2-chloroaniline|Nc1ccc(Oc2ccc(N)c(Cl)c2)cc1Cl|17|269.131|3.950100000000001|61.27|3|2|0.0|2|2|2|17|0|0.8112065441071609|0.528752657905069|2.021934012282454|-0.5913852706054|1|0|False|1|1
34247|N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide|COc1ccc2scc(CCNC(C)=O)c2c1|17|249.335|2.5885000000000007|38.33|3|1|0.3076923076923077|4|2|2|17|0|0.904129703253419|0.5162105280238837|2.0852252356867105|-1.163583893859|1|0|False|1|1
34248|2-(5-hydroxy-1-benzothiophen-3-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCc1csc2ccc(O)cc12|15|222.333|1.2939|24.67|2|2|0.3333333333333333|3|2|2|15|0|0.8035411170005544|0.3465676005410656|3.622438613309411|-0.2546927972446732|1|0|False|1|1
34249|3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-ol|CN(C)CCc1csc2ccc(O)cc12|15|221.325|2.711000000000001|23.47|3|1|0.3333333333333333|3|2|2|15|0|0.8611002833237282|0.4233875721710272|2.327262789133588|-0.5372179080830066|1|0|False|1|1
34250|2-(5-methoxy-1-benzothiophen-3-yl)ethyl-dimethylazanium;chloride|COc1ccc2scc(CC[NH+](C)C)c2c1|16|236.36|1.5968999999999995|13.670000000000002|2|1|0.3846153846153846|4|2|2|16|0|0.8510460929753086|0.3241996654108052|3.351480783040639|-0.7467363118259438|1|0|False|1|1
34251|2-(5-methoxy-1-benzothiophen-3-yl)-N,N-dimethylethanamine|COc1ccc2scc(CCN(C)C)c2c1|16|235.352|3.014000000000001|12.47|3|0|0.3846153846153846|4|2|2|16|0|0.8074343121203776|0.3321323555157149|2.1426500138098703|-1.0116036032368811|1|0|False|1|1
34253|1-(1,3-benzothiazol-2-yl)-N-ethylpyrazol-4-amine|CCNc1cnn(-c2nc3ccccc3s2)c1|17|244.32300000000004|2.913800000000001|42.74|5|1|0.1666666666666666|3|3|3|17|0|0.7699853768894264|0.6650628244935346|2.347110581840557|-2.447495091781113|1|0|False|1|1
34258|benzyl-bis(2-bromoethyl)azanium;bromide|BrCC[NH+](CCBr)Cc1ccccc1|14|322.064|1.8613|4.44|0|1|0.4545454545454545|6|1|1|14|0|0.7628917405953245|0.2823289909422327|3.9048025087690608|-0.1340637031268143|1|0|False|1|1
34259|N-benzyl-2-bromo-N-(2-bromoethyl)ethanamine|BrCCN(CCBr)Cc1ccccc1|14|321.056|3.278400000000002|3.24|1|0|0.4545454545454545|6|1|1|14|0|0.7270738007823363|0.2667861905605399|2.245489816461369|-0.9468801863743856|1|0|False|1|1
34271|N-[4-(4-nitrophenyl)phenyl]acetamide|CC(=O)Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1|19|256.261|3.220200000000001|72.24|3|1|0.0714285714285714|3|2|2|19|0|0.6765020264170467|0.5652580137064787|1.5632875502008616|-1.3167384835725684|1|0|False|1|1
34274|7-chloro-5-(2-chlorophenyl)-N-prop-2-enoxy-3H-1,4-benzodiazepin-2-amine|C=CCONC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1|24|360.2440000000001|4.581600000000003|45.98|4|1|0.1111111111111111|4|3|2|24|0|0.4928055422229824|0.7107702265110015|2.893182636765937|-0.5763886825527541|1|0|False|1|1
34281|2,5-dimethyl-N-phenylfuran-3-carboxamide|Cc1cc(C(=O)Nc2ccccc2)c(C)o1|16|215.252|3.148740000000002|42.24|2|1|0.1538461538461538|2|2|2|16|0|0.8356766859286265|0.3677597330089182|1.632219244579101|-1.618783460806113|1|0|False|1|1
34291|pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,7,9(21),10,12,14,16,18-decaen-6-one|O=C1C=CC=c2c1cc1cccc3c4ccccc4cc2c13|22|280.3260000000001|4.398100000000002|17.07|1|0|0.0|0|5|4|22|0|0.3445339030435485|0.1952169974247933|2.5301377950565804|0.6043894294519545|1|0|False|1|1
34292|4,5-dihydrobenzo[a]pyrene-4,5-diol|OC1c2cccc3ccc4c5ccccc5cc(c4c23)C1O|22|286.33|4.226600000000004|40.46|2|2|0.1|0|5|4|22|4|0.4749473267064725|0.3472345486040208|3.0835400464139813|0.591323297098982|1|0|False|1|1
34293|11,12-dihydrobenzo[a]pyrene-11,12-diol|OC1c2cccc3ccc4cc5ccccc5c(c4c23)C1O|22|286.33|4.226600000000003|40.46|2|2|0.1|0|5|4|22|4|0.3750313807929201|0.3472345486040208|3.134993652183212|0.4512735904499363|1|0|False|1|1
34302|4-(diethylamino)-4-oxo-2-(2-phenylethylamino)butanoic acid|CCN(CC)C(=O)CC(NCCc1ccccc1)C(=O)O|21|292.379|1.530399999999999|69.64|3|2|0.5|9|1|1|21|2|0.7239946103418958|0.3848348074869339|2.422737938035878|-0.6457328505000236|1|0|False|1|1
34303|2,4-dipentylphenol|CCCCCc1ccc(O)c(CCCCC)c1|17|234.38299999999992|4.857600000000005|20.23|1|1|0.625|8|1|1|17|0|0.6369390670951112|0.2122976346578428|1.822857927994404|0.6474810963619236|1|0|False|1|1
34304|1,2-dichloro-3-phenoxybenzene|Clc1cccc(Oc2ccccc2)c1Cl|15|239.101|4.785700000000002|9.23|1|0|0.0|2|2|2|15|0|0.7317768570467343|0.1851995762885012|1.5252139774801243|-1.028382595606787|1|0|False|1|1
34307|1-ethoxy-3-nonylbenzene|CCCCCCCCCc1cccc(OCC)c1|18|248.41|5.378400000000005|9.23|1|0|0.6470588235294118|10|1|1|18|0|0.5051459858713373|0.1194168855155531|1.5971822898972403|-0.34675690946305|0|0|False|1|1
34312|5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide|NC(=O)N1c2ccccc2CC(=O)c2ccccc21|19|252.273|2.6422000000000008|63.400000000000006|2|1|0.0666666666666666|0|3|2|19|0|0.7829578147216556|0.3728287930545815|2.158277148652722|-0.1180731316361842|1|0|False|1|1
34313|2,4,5-trimethyl-N-phenylfuran-3-carboxamide|Cc1oc(C)c(C(=O)Nc2ccccc2)c1C|17|229.279|3.457160000000002|42.24|2|1|0.2142857142857142|2|2|2|17|0|0.8564474367889291|0.3737855954903752|1.7817739468160063|-1.3277481900134234|1|0|False|1|1
34314|dimethyl-(8-nitroacridin-1-yl)azanium;chloride|C[NH+](C)c1cccc2nc3cccc([N+](=O)[O-])c3cc12|20|268.296|2.0722|60.47|3|1|0.1333333333333333|2|3|3|20|0|0.4395084827782333|0.5640104771822237|3.160539421765064|-0.80963589878458|1|0|False|1|1
34315|N,N-dimethyl-8-nitroacridin-1-amine|CN(C)c1cccc2nc3cccc([N+](=O)[O-])c3cc12|20|267.288|3.3622000000000014|59.27|4|0|0.1333333333333333|2|3|3|20|0|0.4055789232702593|0.5536563142367313|2.16183859758924|-1.1976386185943302|1|0|False|1|1
34316|1-(2-chlorophenothiazin-10-yl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one;dihydrochloride|O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(Cl)cc21|28|417.96200000000016|3.469300000000003|47.02|5|1|0.3809523809523809|5|4|2|28|0|0.8066822171636957|0.7907408509045648|2.3908776301327475|-1.3495461254171075|1|0|False|1|1
34317|1-(2-chlorophenothiazin-10-yl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one|O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(Cl)cc21|28|417.96200000000016|3.469300000000003|47.02|5|1|0.3809523809523809|5|4|2|28|0|0.8066822171636957|0.7907408509045648|2.3908776301327475|-1.3495461254171075|1|0|False|1|1
34318|3-[2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine|Nc1nc(C=Cc2ccc([N+](=O)[O-])o2)no1|16|222.16|1.3234|121.22|7|1|0.0|3|2|2|16|0|0.6132665029912499|0.4946828096499628|3.2001053984252543|-1.3260646258686062|1|0|False|1|1
34321|1,3,6,8-tetranitropyrene|O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc3c([N+](=O)[O-])cc([N+](=O)[O-])c4ccc1c2c43|28|382.24400000000014|4.216800000000002|172.56|8|0|0.0|4|4|4|28|0|0.2863512655156563|0.3888162067747775|2.48443262238534|-0.3362928501188142|0|0|False|1|1
34327|1,2-dihydropyrene|C1=c2ccc3cccc4ccc(c2c43)CC1|16|204.272|3.4386000000000028|0.0|0|0|0.125|0|4|3|16|0|0.525943320720263|0.2507569503666075|2.4246696291944865|0.378813874418775|1|0|False|1|1
34328|1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid|N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1|32|424.54400000000015|5.004780000000005|64.33|3|1|0.2857142857142857|7|4|3|32|0|0.5793753077150272|0.781947756098962|2.4813691865646703|-0.4097448969528906|0|1|False|1|1
34339|1,2-dichloro-9H-carbazole|Clc1ccc2c([nH]c3ccccc32)c1Cl|15|236.101|4.627900000000001|15.79|0|1|0.0|0|3|3|15|0|0.5853078468489297|0.221606281670199|1.9410526179094632|-0.3254902863190067|1|0|False|1|1
34341|anthracene-2-carbonitrile|N#Cc1ccc2cc3ccccc3cc2c1|16|203.244|3.8646800000000017|23.79|1|0|0.0|0|3|3|16|0|0.5087183503137028|0.217816224527532|1.7987160694563524|-0.7468846016160375|1|0|False|1|1
34343|1,2-dibromo-3,4-dimethylbenzene|Cc1ccc(Br)c(Br)c1C|10|263.96000000000004|3.8284400000000014|0.0|0|0|0.25|0|1|1|10|0|0.6675602892690891|0.1718788273082514|2.2065823844269925|-0.4534735774030899|1|0|False|1|1
34344|1,3-dibromo-2,4-dimethylbenzene|Cc1ccc(Br)c(C)c1Br|10|263.96000000000004|3.8284400000000014|0.0|0|0|0.25|0|1|1|10|0|0.6675602892690891|0.1718788273082514|2.194136822296814|-0.57384845223419|1|0|False|1|1
34345|1,2-dibromo-3,5-dimethylbenzene|Cc1cc(C)c(Br)c(Br)c1|10|263.96|3.8284400000000014|0.0|0|0|0.25|0|1|1|10|0|0.6675602892690891|0.1718788273082514|2.2016243962613107|-0.5265723187345899|1|0|False|1|1
34346|1,5-dibromo-2,3-dimethylbenzene|Cc1cc(Br)cc(Br)c1C|10|263.96000000000004|3.8284400000000014|0.0|0|0|0.25|0|1|1|10|0|0.6675602892690891|0.1718788273082514|2.0951687749595376|-0.7538181339746901|1|0|False|1|1
34347|1,2-dibromo-4,5-dimethylbenzene|Cc1cc(Br)c(Br)cc1C|10|263.96000000000004|3.8284400000000014|0.0|0|0|0.25|0|1|1|10|0|0.6675602892690891|0.1718788273082514|2.001643331172556|-0.44078500894839|1|0|False|1|1
34358|(2-methylphenyl)-(3-methylphenyl)diazene|Cc1cccc(N=Nc2ccccc2C)c1|16|210.28000000000003|4.718840000000004|24.72|2|0|0.1428571428571428|2|2|2|16|0|0.6406539648047526|0.2704964135589918|2.032345130866726|-1.290817025544556|1|0|True|1|1
34360|1-iodo-4-(4-iodophenoxy)benzene|Ic1ccc(Oc2ccc(I)cc2)cc1|15|422.003|4.688100000000002|9.23|1|0|0.0|2|2|2|15|0|0.6390785666732947|0.2198414974328638|1.7721054957888|-0.7972486114316066|1|0|False|1|1
34361|1-[4-[[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]amino]phenyl]ethanone|CC(=O)c1ccc(NC2OCC(O)C(O)C2O)cc1|19|267.281|-0.2599000000000004|99.02|6|4|0.4615384615384615|3|2|1|19|8|0.5631851763751392|0.2989475513288493|3.395281375563738|0.5169922804661053|1|0|False|1|1
34363|3-(7-chloro-5-oxobenzo[b][1,8]naphthyridin-10-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCn1c2ccc(Cl)cc2c(=O)c2cccnc21|22|316.812|1.7377000000000005|39.33|3|1|0.2941176470588235|4|3|3|22|0|0.744754410703792|0.6065762362980193|3.0874625631420907|-1.0561641056887092|1|0|False|1|1
34364|7-chloro-10-[3-(dimethylamino)propyl]benzo[b][1,8]naphthyridin-5-one|CN(C)CCCn1c2ccc(Cl)cc2c(=O)c2cccnc21|22|315.80400000000003|3.1548000000000016|38.13|4|0|0.2941176470588235|4|3|3|22|0|0.6941551644470044|0.5954257687104573|2.175148419221495|-1.479243347812573|1|0|False|1|1
34385|1,3,6,8-tetranitronaphthalene|O=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2c1|22|308.16200000000003|2.4726|172.56|8|0|0.0|4|2|2|22|0|0.6109182515949824|0.3684772109326412|2.544391463073474|-0.4546480994672499|0|0|False|1|1
34443|7-chloro-3,3a-dihydro-2H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one|O=C1c2cc(Cl)ccc2OC2CCON12|15|225.631|1.836|38.77|3|0|0.3|0|3|1|15|2|0.676355117747466|0.2325573407506868|3.306907746073901|-0.3641454446588933|1|0|False|1|1
34444|6-[(4-hydroxyphenyl)diazenyl]-1H-pyrimidine-2,4-dione|O=c1cc(N=Nc2ccc(O)cc2)[nH]c(=O)[nH]1|17|232.19900000000004|1.1841999999999997|110.67|5|3|0.0|2|2|2|17|0|0.6757446536566731|0.5223856589062239|2.844842543379018|-0.2657156613948823|1|0|True|1|1
34445|7-chloro-2-methyl-3,3a-dihydro-2H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one|CC1CC2Oc3ccc(Cl)cc3C(=O)N2O1|16|239.658|2.2245|38.77|3|0|0.3636363636363636|0|3|1|16|4|0.6969412951469391|0.237424714891028|3.660608674190941|-0.2373596514265774|1|0|False|1|1
34451|trimethyl-[2-[[phenoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium;dibromide|C[N+](C)(C)CCNP(=O)(NCC[N+](C)(C)C)Oc1ccccc1|23|344.44000000000005|1.7651000000000003|50.36|2|2|0.625|10|1|1|23|0|0.5016759296847403|0.2802006603275513|3.276948954115273|0.1641804806301826|1|0|False|1|1
34452|trimethyl-[2-[[phenoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium|C[N+](C)(C)CCNP(=O)(NCC[N+](C)(C)C)Oc1ccccc1|23|344.44000000000005|1.7651000000000003|50.36|2|2|0.625|10|1|1|23|0|0.5016759296847403|0.2802006603275513|3.276948954115273|0.1641804806301826|1|0|False|1|1
34454|1,9-dimethylphenanthrene|Cc1cc2c(C)cccc2c2ccccc12|16|206.288|4.609840000000004|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.6517504820372952|-0.0579098194071687|1|0|False|1|1
34455|1,2-dimethylanthracene|Cc1ccc2cc3ccccc3cc2c1C|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.7433397796961572|-0.1489282013028874|1|0|False|1|1
34456|2-[3-(butanoylamino)-2,4,6-triiodophenyl]butanoic acid|CCCC(=O)Nc1c(I)cc(I)c(C(CC)C(=O)O)c1I|21|626.9980000000002|4.817200000000002|66.4|2|2|0.4285714285714285|6|1|1|21|2|0.4455626831819846|0.3957617942716027|3.370338020022857|-0.4282625073934475|0|0|False|1|1
34458|16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene|COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4|25|339.3910000000001|3.088000000000002|40.16|5|0|0.4|2|5|2|25|2|0.8408345140157709|0.5117373223051424|2.9816708508262444|1.0287922810662158|1|0|False|1|1
34459|2-[3-(diethylaminomethyl)-4-methoxyphenyl]acetohydrazide|CCN(CC)Cc1cc(CC(=O)NN)ccc1OC|19|265.357|1.0694|67.59|4|2|0.5|7|1|1|19|0|0.4394806601562333|0.4988699513544477|2.100340067784872|-1.3110682419401256|1|0|False|1|1
34460|2-[3-(diethylaminomethyl)-4-ethoxyphenyl]acetohydrazide|CCOc1ccc(CC(=O)NN)cc1CN(CC)CC|20|279.384|1.4595|67.58999999999999|4|2|0.5333333333333333|8|1|1|20|0|0.4293432739857707|0.493719700445683|2.1445348163704576|-1.5241610138305195|1|0|False|1|1
34461|2-[3-(diethylaminomethyl)-4-propoxyphenyl]acetohydrazide|CCCOc1ccc(CC(=O)NN)cc1CN(CC)CC|21|293.41100000000006|1.8496|67.58999999999999|4|2|0.5625|9|1|1|21|0|0.4141037903489963|0.4487750398850376|2.189319482501136|-1.402556489295352|1|0|False|1|1
34462|2-[3-(diethylaminomethyl)-4-propan-2-yloxyphenyl]acetohydrazide|CCN(CC)Cc1cc(CC(=O)NN)ccc1OC(C)C|21|293.411|1.848|67.59|4|2|0.5625|8|1|1|21|0|0.435925638376668|0.5048244840767455|2.251136737841078|-1.477671425386709|1|0|False|1|1
34463|2-[4-butoxy-3-(diethylaminomethyl)phenyl]acetohydrazide|CCCCOc1ccc(CC(=O)NN)cc1CN(CC)CC|22|307.4380000000001|2.2397|67.58999999999999|4|2|0.5882352941176471|10|1|1|22|0|0.3009940930946393|0.409190079275989|2.1811871655095807|-1.278430799469518|1|0|False|1|1
34466|1,2,3,4,5-pentachloro-6-(1,2,2-trichloroethenyl)benzene|ClC(Cl)=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|16|379.7120000000001|7.2961|0.0|0|0|0.0|1|1|1|16|0|0.354611455500694|0.1978988943747403|3.091625203531354|-0.1752042318014687|0|0|False|1|1
34467|1,2,3,4,5-pentachloro-6-(1,2-dichloroethenyl)benzene|ClC=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|15|345.26700000000005|6.7296|0.0|0|0|0.0|1|1|1|15|0|0.3909562854538618|0.1935668021531364|3.1725371673869125|-0.0347760204740333|0|0|False|1|1
34468|3-N,3-N-diethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine|CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]|22|322.24300000000005|2.9502000000000006|115.54|6|1|0.4545454545454545|5|1|1|22|0|0.5059504568728941|0.4917202059901737|2.876909620923021|-1.1347780296892955|1|0|False|1|1
34469|2,4-dinitro-3-N,3-N-dipropyl-6-(trifluoromethyl)benzene-1,3-diamine|CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]|24|350.2970000000001|3.730400000000002|115.54|6|1|0.5384615384615384|7|1|1|24|0|0.4549252894040537|0.5108258021037994|2.8943248635433694|-1.1134139343616871|1|0|False|1|1
34470|N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methylpyridine-2-carboxamide|Cc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)nc1|31|444.5570000000002|2.6831200000000006|117.26|5|3|0.4090909090909091|7|3|2|31|0|0.6069537615432762|0.7466809616676411|2.251024682623377|-1.2563631288724415|1|0|False|1|1
34471|2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide|CN(C)C(=O)C(=O)c1c[nH]c2ccccc12|16|216.24|1.4388|53.17|2|1|0.1666666666666666|2|2|2|16|0|0.6096697168069884|0.3813709326921341|2.099704069753926|-0.6086035057917|1|0|False|1|1
34472|2-[2-(2,6-dichlorophenyl)ethylamino]guanidine|NC(N)=NNCCc1c(Cl)cccc1Cl|15|247.129|1.3139|76.43|2|3|0.2222222222222222|4|1|1|15|0|0.3247524406238591|0.3050278963958339|2.539037058766393|-0.8132315014471734|1|0|False|1|1
34473|2-[3-(2,6-dichlorophenyl)propylamino]guanidine|NC(N)=NNCCCc1c(Cl)cccc1Cl|16|261.156|1.704|76.43|2|3|0.3|5|1|1|16|0|0.3266020728996855|0.3197634901743522|2.514087985837844|-0.7566888046819751|1|0|False|1|1
34477|1-[2-(5-chloro-2-ethoxyphenyl)-3-methylpentyl]azepane|CCOc1ccc(Cl)cc1C(CN1CCCCCC1)C(C)CC|23|337.9350000000001|5.744400000000006|12.47|2|0|0.7|7|2|1|23|4|0.6282156842157965|0.2213980859723725|2.942611806135968|-0.9074786981971088|0|0|False|1|1
34481|2-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoic acid|O=C(O)c1ccccc1N=Nc1c(O)ccc2ccccc12|22|292.294|4.6590000000000025|82.25|4|2|0.0|3|3|3|22|0|0.6886236163934849|0.7632063894564857|2.2396156648790644|-0.322035454083859|1|0|True|1|1
34483|3-(3,3-dimethyl-2,2-dioxo-1-phenyl-2-benzothiophen-1-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1(c2ccccc2)c2ccccc2C(C)(C)S1(=O)=O|25|357.5190000000001|3.935500000000003|37.38|3|0|0.4285714285714285|5|3|2|25|2|0.8133978356253718|0.4971820560502043|3.399747618132791|-0.129346999812892|1|0|False|1|1
34485|3-(3,3-dimethyl-2,2-dioxo-1-phenyl-2-benzothiophen-1-yl)-N-methylpropan-1-amine|CNCCCC1(c2ccccc2)c2ccccc2C(C)(C)S1(=O)=O|24|343.4920000000001|3.593300000000003|46.17|3|1|0.4|5|3|2|24|2|0.8440142903239438|0.6173225330576634|3.44674850407126|0.1592550475226958|1|0|False|1|1
34489|(2,6-dimethoxyphenyl)methyl-dimethylazanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
34491|(2,6-dimethoxyphenyl)methyl-diethylazanium;2,4,6-trinitrophenolate|CC[NH+](CC)Cc1c(OC)cccc1OC|16|224.324|1.1284999999999998|22.9|2|1|0.5384615384615384|6|1|1|16|0|0.7825227968531325|0.2592386330679502|3.2946051187049754|-0.0128393515547874|1|0|False|1|1
34492|N-[(2,6-dimethoxyphenyl)methyl]-N-ethylethanamine|CCN(CC)Cc1c(OC)cccc1OC|16|223.316|2.5456000000000003|21.700000000000003|3|0|0.5384615384615384|6|1|1|16|0|0.7394704571197811|0.2693400808343367|1.8941705033203604|-0.7175628099197875|1|0|False|1|1
34493|4,6-bis(trifluoromethyl)-1,3,5-triazin-2-amine|Nc1nc(C(F)(F)F)nc(C(F)(F)F)n1|15|232.087|1.4913999999999998|64.69|4|1|0.4|0|1|1|15|0|0.6879752841706642|0.3625655644078429|2.6792242119213245|-0.8874269756773733|1|0|False|1|1
34494|N-methyl-4,6-bis(trifluoromethyl)-1,3,5-triazin-2-amine|CNc1nc(C(F)(F)F)nc(C(F)(F)F)n1|16|246.114|1.9509|50.7|4|1|0.5|1|1|1|16|0|0.7692319681531976|0.3686396902483663|2.7552475372620275|-0.879081220018044|1|0|False|1|1
34495|2-bromo-N-methyl-N-phenylacetamide|CN(C(=O)CBr)c1ccccc1|12|228.08900000000003|2.0443|20.31|1|0|0.2222222222222222|2|1|1|12|0|0.7090729313917763|0.1532071143920229|1.9792478551141333|-1.4401685151388162|1|0|False|1|1
34497|2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenyl]acetic acid|CC(=O)N(C)c1c(I)cc(I)c(CC(=O)O)c1I|18|584.9170000000001|3.1102000000000016|57.61|2|1|0.2727272727272727|3|1|1|18|0|0.5559738526474154|0.3625328120317871|3.1891746233163296|-0.4146969775444333|0|0|False|1|1
34498|2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]acetic acid|CCN(C(C)=O)c1c(I)cc(I)c(CC(=O)O)c1I|19|598.9440000000002|3.500300000000002|57.61|2|1|0.3333333333333333|4|1|1|19|0|0.5402797282919599|0.37858111089799|3.1407974521587407|-0.611859690289621|0|0|False|1|1
34499|2-[3-[acetyl(propyl)amino]-2,4,6-triiodophenyl]acetic acid|CCCN(C(C)=O)c1c(I)cc(I)c(CC(=O)O)c1I|20|612.9710000000001|3.8904000000000014|57.61|2|1|0.3846153846153846|5|1|1|20|0|0.5138529047471635|0.3835020474241664|3.116435617876645|-0.6137174570855899|0|0|False|1|1
34500|2-[3-[acetyl(benzyl)amino]-2,4,6-triiodophenyl]acetic acid|CC(=O)N(Cc1ccccc1)c1c(I)cc(I)c(CC(=O)O)c1I|24|661.0150000000001|4.680600000000003|57.61|2|1|0.1764705882352941|5|2|2|24|0|0.4744949039852496|0.5143132454371313|2.7775449933391307|-0.6486933345747834|0|0|False|1|1
34501|2-[3-[acetyl(butyl)amino]-2,4,6-triiodophenyl]acetic acid|CCCCN(C(C)=O)c1c(I)cc(I)c(CC(=O)O)c1I|21|626.998|4.280500000000003|57.61|2|1|0.4285714285714285|6|1|1|21|0|0.480100944647028|0.3815818536344081|3.0438041798727298|-0.5968992764594189|0|0|False|1|1
34502|2-[3-[butanoyl(methyl)amino]-2,4,6-triiodophenyl]acetic acid|CCCC(=O)N(C)c1c(I)cc(I)c(CC(=O)O)c1I|20|612.9710000000001|3.8904000000000014|57.61|2|1|0.3846153846153846|5|1|1|20|0|0.5138529047471635|0.3835020474241664|3.0853802924328573|-0.5644049416409401|0|0|False|1|1
34503|2-[3-[butanoyl(ethyl)amino]-2,4,6-triiodophenyl]acetic acid|CCCC(=O)N(CC)c1c(I)cc(I)c(CC(=O)O)c1I|21|626.9980000000002|4.280500000000003|57.61|2|1|0.4285714285714285|6|1|1|21|0|0.4801009446470267|0.3815818536344081|3.04661369036224|-0.7510636143988476|0|0|False|1|1
34504|2-[3-[butanoyl(propyl)amino]-2,4,6-triiodophenyl]acetic acid|CCCC(=O)N(CCC)c1c(I)cc(I)c(CC(=O)O)c1I|22|641.0250000000001|4.670600000000004|57.61|2|1|0.4666666666666667|7|1|1|22|0|0.4412120725930278|0.3751261356456096|3.0365119513512138|-0.776218211499809|0|0|False|1|1
34505|2-[3-[butanoyl(butyl)amino]-2,4,6-triiodophenyl]acetic acid|CCCCN(C(=O)CCC)c1c(I)cc(I)c(CC(=O)O)c1I|23|655.0520000000001|5.060700000000004|57.61|2|1|0.5|8|1|1|23|0|0.3991700522855845|0.3568236794332727|2.9811569230368864|-0.7537972311709477|0|0|False|1|1
34506|2-[3-[benzyl(butanoyl)amino]-2,4,6-triiodophenyl]acetic acid|CCCC(=O)N(Cc1ccccc1)c1c(I)cc(I)c(CC(=O)O)c1I|26|689.0690000000001|5.460800000000003|57.61|2|1|0.2631578947368421|7|2|2|26|0|0.39362702188484|0.4996506867671524|2.759941515465828|-0.7614803074362231|0|0|False|1|1
34507|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(N-propan-2-ylanilino)purin-9-yl]oxolane-3,4-diol|CC(C)N(c1ccccc1)c1ncnc2c1ncn2C1OC(CO)C(O)C1O|28|385.4240000000001|0.9842999999999992|116.76000000000002|9|3|0.4210526315789473|5|4|3|28|8|0.5951967161096143|0.4915992601029423|3.749437677248661|0.4324137771189357|1|0|False|1|1
34519|1-(diaminomethylidene)-2-(2,5-dimethylphenyl)guanidine|Cc1ccc(C)c(N=C(N)N=C(N)N)c1|15|205.265|0.5230399999999997|102.78|1|3|0.2|1|1|1|15|0|0.4597228804053881|0.1898729088599302|2.5765158111116087|-0.6783384350501599|0|0|False|1|1
34521|5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one|Cc1cccc(N2CC(CO)OC2=O)c1|15|207.229|1.31252|49.77|3|1|0.3636363636363636|2|2|1|15|2|0.7950896625084042|0.3219975689129651|2.498828497415584|-0.900958903510453|1|0|False|1|1
34523|1-(4-fluorophenyl)hexane-1,5-dione|CC(=O)CCCC(=O)c1ccc(F)cc1|15|208.232|2.7677000000000014|34.14|2|0|0.3333333333333333|5|1|1|15|0|0.6970666247788428|0.2388744237307196|1.7032190475093572|-0.5170471127029865|1|0|False|1|1
34525|1-(4-fluorophenyl)-2-(morpholin-4-ylmethyl)hex-5-yn-1-one|C#CCCC(CN1CCOCC1)C(=O)c1ccc(F)cc1|21|289.35|2.3702000000000005|29.54|3|0|0.4705882352941176|6|2|1|21|2|0.5946347975866787|0.3093817742745108|2.8741959221207587|-1.153094323779857|1|0|False|1|1
34526|4-dimethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine|CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1|19|305.34000000000003|2.5273200000000005|56.71000000000001|7|0|0.6363636363636364|7|1|1|19|0|0.7173721949576046|0.370017219076257|3.1008000747462363|-0.716504295978521|1|0|False|1|1
34530|2,4,6-tripropoxy-1,3,5-triazine|CCCOc1nc(OCCC)nc(OCCC)n1|18|255.318|2.2379999999999995|66.36|6|0|0.75|9|1|1|18|0|0.673835779952572|0.3468302516598097|2.337937577777314|-0.5123247979312056|1|0|False|1|1
34531|2,4,6-tri(propan-2-yloxy)-1,3,5-triazine|CC(C)Oc1nc(OC(C)C)nc(OC(C)C)n1|18|255.318|2.2332|66.36|6|0|0.75|6|1|1|18|0|0.7762222879899351|0.404348426036849|2.433440052566672|-0.4305977372550666|1|0|False|1|1
34532|(2-methoxy-6-methylphenyl)-phenyldiazene|COc1cccc(C)c1N=Nc1ccccc1|17|226.279|4.419020000000003|33.95|3|0|0.1428571428571428|3|2|2|17|0|0.7131041595835663|0.3922186550982309|2.102574902091733|-0.6556339418984825|1|0|True|1|1
34533|(2-methoxyphenyl)-(2-methylphenyl)diazene|COc1ccccc1N=Nc1ccccc1C|17|226.279|4.419020000000003|33.95|3|0|0.1428571428571428|3|2|2|17|0|0.7131041595835663|0.3922186550982309|2.010529062217323|-0.6945303613389765|1|0|True|1|1
34535|3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;6-(methylamino)hexane-1,2,3,4,5-pentol|CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I|22|643.9410000000001|1.8791|115.73|4|4|0.25|5|1|1|22|0|0.3661867527456642|0.3595156842141659|2.77406019929202|-0.3952894403981773|0|0|False|1|1
34536|3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid|CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I|22|643.9410000000001|1.8791|115.73|4|4|0.25|5|1|1|22|0|0.3661867527456642|0.3595156842141659|2.77406019929202|-0.3952894403981773|0|0|False|1|1
34542|6-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(-c2cccc([N+](=O)[O-])c2)n1|17|232.203|0.6112|133.85000000000002|7|2|0.0|2|2|2|17|0|0.571643790007425|0.4466854244560713|2.169802097388837|-1.685259132253394|1|0|False|1|1
34545|(2,4-dimethylphenyl)-phenyldiazene|Cc1ccc(N=Nc2ccccc2)c(C)c1|16|210.28000000000003|4.718840000000004|24.72|2|0|0.1428571428571428|2|2|2|16|0|0.6406539648047526|0.2704964135589918|1.9698899469202384|-1.2250546920500558|1|0|True|1|1
34546|(2-methylphenyl)-(4-methylphenyl)diazene|Cc1ccc(N=Nc2ccccc2C)cc1|16|210.28000000000003|4.718840000000004|24.72|2|0|0.1428571428571428|2|2|2|16|0|0.6406539648047526|0.2704964135589918|1.9429621877229124|-1.1580235145373063|1|0|True|1|1
34547|(2,4-dimethylphenyl)-(2-methylphenyl)diazene|Cc1ccc(N=Nc2ccccc2C)c(C)c1|17|224.307|5.027260000000004|24.72|2|0|0.2|2|2|2|17|0|0.6392200497907558|0.2743777883506311|2.071768504917479|-1.0997617361159353|0|0|True|1|1
34548|(2,4-dimethylphenyl)-(4-methylphenyl)diazene|Cc1ccc(N=Nc2ccc(C)cc2C)cc1|17|224.307|5.027260000000004|24.72|2|0|0.2|2|2|2|17|0|0.6392200497907558|0.2743777883506311|2.0169636972251705|-1.1821427610639943|0|0|True|1|1
34549|bis(2,4-dimethylphenyl)diazene|Cc1ccc(N=Nc2ccc(C)cc2C)c(C)c1|18|238.334|5.335680000000004|24.72|2|0|0.25|2|2|2|18|0|0.6311407965719542|0.2783431049039969|2.140198195222684|-0.782115135786661|0|0|True|1|1
34550|phenyl-(2,4,6-trimethylphenyl)diazene|Cc1cc(C)c(N=Nc2ccccc2)c(C)c1|17|224.30700000000004|5.027260000000004|24.72|2|0|0.2|2|2|2|17|0|0.6392200497907558|0.2743777883506311|2.14402523568671|-0.7034491727979117|0|0|True|1|1
34551|(2,6-dimethylphenyl)-(4-methylphenyl)diazene|Cc1ccc(N=Nc2c(C)cccc2C)cc1|17|224.30700000000004|5.027260000000004|24.72|2|0|0.2|2|2|2|17|0|0.6392200497907558|0.2743777883506311|2.110661774148248|-0.8509163337947941|0|0|True|1|1
34552|(4-methylphenyl)-(2,4,6-trimethylphenyl)diazene|Cc1ccc(N=Nc2c(C)cc(C)cc2C)cc1|18|238.33400000000003|5.335680000000004|24.72|2|0|0.25|2|2|2|18|0|0.6311407965719543|0.2783431049039969|2.184791118299607|-0.7630664883811944|0|0|True|1|1
34553|(2-methylphenyl)-(2,4,6-trimethylphenyl)diazene|Cc1cc(C)c(N=Nc2ccccc2C)c(C)c1|18|238.33400000000003|5.335680000000004|24.72|2|0|0.25|2|2|2|18|0|0.6311407965719543|0.2783431049039969|2.2374037336842214|-0.7772215143873611|0|0|True|1|1
34554|bis(2,6-dimethylphenyl)diazene|Cc1cccc(C)c1N=Nc1c(C)cccc1C|18|238.334|5.335680000000004|24.72|2|0|0.25|2|2|2|18|0|0.6311407965719542|0.2783431049039969|2.193875886673021|-0.3474004337450834|0|0|True|1|1
34555|bis(2,3-dimethylphenyl)diazene|Cc1cccc(N=Nc2cccc(C)c2C)c1C|18|238.334|5.335680000000004|24.72|2|0|0.25|2|2|2|18|0|0.6311407965719542|0.2783431049039969|2.2913760413765303|-0.6116462243826055|0|0|True|1|1
34556|bis(3,4-dimethylphenyl)diazene|Cc1ccc(N=Nc2ccc(C)c(C)c2)cc1C|18|238.334|5.335680000000004|24.72|2|0|0.25|2|2|2|18|0|0.6311407965719542|0.2783431049039969|2.1005051394873355|-0.7461197229238833|0|0|True|1|1
34557|2-[(2-methylphenyl)diazenyl]phenol|Cc1ccccc1N=Nc1ccccc1O|16|212.25200000000004|4.116020000000003|44.95|3|1|0.0769230769230769|2|2|2|16|0|0.747612086399784|0.4584868696255571|2.164425398425255|-0.4823188188574937|1|0|True|1|1
34558|3-methyl-2-phenyldiazenylphenol|Cc1cccc(O)c1N=Nc1ccccc1|16|212.252|4.1160200000000025|44.95|3|1|0.0769230769230769|2|2|2|16|0|0.747612086399784|0.4584868696255571|2.203306000431944|-0.5344577926340313|1|0|True|1|1
34559|(2-methoxyphenyl)-(4-methylphenyl)diazene|COc1ccccc1N=Nc1ccc(C)cc1|17|226.279|4.419020000000003|33.95|3|0|0.1428571428571428|3|2|2|17|0|0.7131041595835663|0.3922186550982309|1.956842719988124|-0.9760613961370354|1|0|True|1|1
34560|(4-methoxy-2-methylphenyl)-phenyldiazene|COc1ccc(N=Nc2ccccc2)c(C)c1|17|226.279|4.419020000000003|33.95|3|0|0.1428571428571428|3|2|2|17|0|0.7131041595835663|0.3922186550982309|1.9717400512283128|-0.9686709601101116|1|0|True|1|1
34561|(4-methoxyphenyl)-(2-methylphenyl)diazene|COc1ccc(N=Nc2ccccc2C)cc1|17|226.279|4.419020000000003|33.95|3|0|0.1428571428571428|3|2|2|17|0|0.7131041595835663|0.3922186550982309|1.922292327523444|-0.9601661887399942|1|0|True|1|1
34562|(4-methoxyphenyl)-(4-methylphenyl)diazene|COc1ccc(N=Nc2ccc(C)cc2)cc1|17|226.279|4.419020000000003|33.95|3|0|0.1428571428571428|3|2|2|17|0|0.7131041595835663|0.3922186550982309|1.868605985294245|-0.6959172872157589|1|0|True|1|1
34563|(4-methoxy-2-methylphenyl)-(2-methylphenyl)diazene|COc1ccc(N=Nc2ccccc2C)c(C)c1|18|240.306|4.727440000000003|33.95|3|0|0.2|3|2|2|18|0|0.7140428590919998|0.3981392719119763|2.070572892055264|-0.8645822646134388|1|0|True|1|1
34564|(2,4-dimethoxyphenyl)-phenyldiazene|COc1ccc(N=Nc2ccccc2)c(OC)c1|18|242.278|4.119200000000003|43.18000000000001|4|0|0.1428571428571428|4|2|2|18|0|0.7567134072852565|0.519142766355702|1.99182430173156|-0.7500431113499777|1|0|True|1|1
34565|(2-methoxyphenyl)-(4-methoxyphenyl)diazene|COc1ccc(N=Nc2ccccc2OC)cc1|18|242.278|4.119200000000003|43.18000000000001|4|0|0.1428571428571428|4|2|2|18|0|0.7567134072852565|0.519142766355702|1.9400450117907315|-0.8030562073297002|1|0|True|1|1
34566|(2,6-dimethoxyphenyl)-phenyldiazene|COc1cccc(OC)c1N=Nc1ccccc1|18|242.278|4.119200000000003|43.18|4|0|0.1428571428571428|4|2|2|18|0|0.7567134072852565|0.519142766355702|2.113681106465286|-0.4530179684259555|1|0|True|1|1
34567|(2,4-dimethoxyphenyl)-(2-methylphenyl)diazene|COc1ccc(N=Nc2ccccc2C)c(OC)c1|19|256.305|4.427620000000004|43.18000000000001|4|0|0.2|4|2|2|19|0|0.7594155523852366|0.5272884369592419|2.087313046088619|-0.7369102577888738|1|0|True|1|1
34568|(2,4-dimethoxyphenyl)-(4-methylphenyl)diazene|COc1ccc(N=Nc2ccc(C)cc2)c(OC)c1|19|256.305|4.427620000000004|43.18000000000001|4|0|0.2|4|2|2|19|0|0.7594155523852366|0.5272884369592419|2.038597661473234|-0.8679861839107683|1|0|True|1|1
34569|(2,6-dimethoxyphenyl)-(2-methylphenyl)diazene|COc1cccc(OC)c1N=Nc1ccccc1C|19|256.305|4.427620000000003|43.18|4|0|0.2|4|2|2|19|0|0.7594155523852366|0.5272884369592419|2.20465663583221|-0.583534233811379|1|0|True|1|1
34570|(2,6-dimethoxyphenyl)-(4-methylphenyl)diazene|COc1cccc(OC)c1N=Nc1ccc(C)cc1|19|256.305|4.427620000000003|43.18|4|0|0.2|4|2|2|19|0|0.7594155523852366|0.5272884369592419|2.155941251216825|-0.613569684685379|1|0|True|1|1
34571|(4-methoxy-2-methylphenyl)-(4-methoxyphenyl)diazene|COc1ccc(N=Nc2ccc(OC)cc2C)cc1|19|256.305|4.427620000000003|43.18000000000001|4|0|0.2|4|2|2|19|0|0.7594155523852366|0.5272884369592419|2.002254071729645|-0.8424380817122578|1|0|True|1|1
34572|bis(4-methoxy-2-methylphenyl)diazene|COc1ccc(N=Nc2ccc(OC)cc2C)c(C)c1|20|270.332|4.736040000000004|43.18000000000001|4|0|0.25|4|2|2|20|0|0.7532170020682768|0.5354754426985041|2.139553707479349|-0.547230184661545|1|0|True|1|1
34573|bis(2,4-dimethoxyphenyl)diazene|COc1ccc(N=Nc2ccc(OC)cc2OC)c(OC)c1|22|302.33000000000004|4.136400000000003|61.640000000000015|6|0|0.25|6|2|2|22|0|0.7524272335377554|0.6023619731862544|2.176222612769884|-0.3626351534390272|1|0|True|1|1
34574|(2-methyl-4-nitrophenyl)-phenyldiazene|Cc1cc([N+](=O)[O-])ccc1N=Nc1ccccc1|18|241.25000000000003|4.318620000000003|67.86|4|0|0.0769230769230769|3|2|2|18|0|0.4558793973685757|0.5411822190074143|2.1546190459014163|-1.5631008258880998|1|0|True|1|1
34575|(4-methylphenyl)-(4-nitrophenyl)diazene|Cc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1|18|241.25000000000003|4.318620000000003|67.86|4|0|0.0769230769230769|3|2|2|18|0|0.4558793973685757|0.5411822190074143|2.0604054712407827|-1.2102805476855445|1|0|True|1|1
34576|(4-methoxyphenyl)-(4-nitrophenyl)diazene|COc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1|19|257.249|4.018800000000002|77.09|5|0|0.0769230769230769|4|2|2|19|0|0.4711434176896301|0.6051608743025184|2.0413668922424666|-1.014637083304042|1|0|True|1|1
34577|(4-methoxy-2-methylphenyl)-(4-nitrophenyl)diazene|COc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)c(C)c1|20|271.276|4.327220000000003|77.09|5|0|0.1428571428571428|4|2|2|20|0|0.4714596955470951|0.6148009626542058|2.1772696415452835|-1.34529392559929|1|0|True|1|1
34578|(4-methoxyphenyl)-(2-methyl-4-nitrophenyl)diazene|COc1ccc(N=Nc2ccc([N+](=O)[O-])cc2C)cc1|20|271.276|4.327220000000003|77.09|5|0|0.1428571428571428|4|2|2|20|0|0.4714596955470951|0.6148009626542058|2.1728289822046243|-1.4309915540213898|1|0|True|1|1
34580|5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile|CN1CCN(C2Cc3ccccc3Sc3ccc(C#N)cc32)CC1|24|335.47600000000017|3.5540800000000026|30.27|4|0|0.35|1|4|2|24|2|0.7971450959925933|0.4278201293658913|2.9180708199643224|-0.8640391730824958|1|0|False|1|1
34581|2-phenyl-1,2,3,4-tetrahydronaphthalene|c1ccc(C2CCc3ccccc3C2)cc1|16|208.304|3.959100000000003|0.0|0|0|0.25|1|3|2|16|2|0.6651389478005326|0.2393406275992139|2.078329430883075|0.1396584981844937|1|0|False|1|1
34588|tert-butyl-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]azanium;chloride|CC(C)(C)[NH2+]CC(=O)N1c2ccccc2CCc2ccccc21|23|309.433|2.8118000000000007|36.92|1|1|0.35|2|3|2|23|0|0.9097756213800112|0.3268629890981324|2.8642259268199872|-0.3867832125482087|1|0|False|1|1
34589|2-(tert-butylamino)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone|CC(C)(C)NCC(=O)N1c2ccccc2CCc2ccccc21|23|308.425|3.8380000000000014|32.34|2|1|0.35|2|3|2|23|0|0.9140121721053616|0.3808460065802361|2.200243204926496|-0.5994955857442521|1|0|False|1|1
34593|dimethyl-[3-[5-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propyl]azanium;chloride|C[NH+](C)CCCn1c2c(c3c(C(F)(F)F)cccc31)CCCC2|23|325.3980000000002|3.073500000000002|9.37|1|1|0.5555555555555556|4|3|2|23|0|0.8848795930944563|0.2758810781590649|3.405990013358449|-0.7846140440533044|1|0|False|1|1
34594|N,N-dimethyl-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]propan-1-amine|CN(C)CCCn1c2c(c3c(C(F)(F)F)cccc31)CCCC2|23|324.39000000000016|4.490600000000004|8.17|2|0|0.5555555555555556|4|3|2|23|0|0.8042708617236937|0.2655565852697082|2.522185686435373|-1.189298536519609|1|0|False|1|1
34595|dimethyl-[2-[5-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]azanium;chloride|C[NH+](C)CCn1c2c(c3c(C(F)(F)F)cccc31)CCCC2|22|311.3710000000001|2.6834000000000016|9.37|1|1|0.5294117647058824|3|3|2|22|0|0.8926291571547845|0.2570988031534847|3.4362184391539703|-0.7950448861791819|1|0|False|1|1
34596|N,N-dimethyl-2-[5-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethanamine|CN(C)CCn1c2c(c3c(C(F)(F)F)cccc31)CCCC2|22|310.3630000000001|4.100500000000004|8.17|2|0|0.5294117647058824|3|3|2|22|0|0.8284024783536811|0.2481468960103542|2.5373556396583847|-1.2187955712334548|1|0|False|1|1
34597|9-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazole;dihydrochloride|CN1CCN(CCCn2c3c(c4c(C(F)(F)F)cccc42)CCCC3)CC1|27|379.47000000000025|4.176400000000004|11.41|3|0|0.6190476190476191|4|4|2|27|0|0.7897383551671258|0.3781956912319301|2.538710177622237|-1.2411643762218891|1|0|False|1|1
34598|9-[3-(4-methylpiperazin-1-yl)propyl]-5-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazole|CN1CCN(CCCn2c3c(c4c(C(F)(F)F)cccc42)CCCC3)CC1|27|379.47000000000025|4.176400000000004|11.41|3|0|0.6190476190476191|4|4|2|27|0|0.7897383551671258|0.3781956912319301|2.538710177622237|-1.2411643762218891|1|0|False|1|1
34599|11-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-6H-thiochromeno[4,3-b]indole;dihydrochloride|CN1CCN(CCCn2c3c(c4ccccc42)C(C(F)(F)F)Sc2ccccc2-3)CC1|31|445.55400000000014|5.654900000000006|11.41|4|0|0.4166666666666667|4|5|3|31|2|0.5141916774374584|0.501946083424628|3.182866757235672|-0.9494187926801518|0|0|False|1|1
34600|11-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-6H-thiochromeno[4,3-b]indole|CN1CCN(CCCn2c3c(c4ccccc42)C(C(F)(F)F)Sc2ccccc2-3)CC1|31|445.55400000000014|5.654900000000006|11.41|4|0|0.4166666666666667|4|5|3|31|2|0.5141916774374584|0.501946083424628|3.182866757235672|-0.9494187926801518|0|0|False|1|1
34604|2-chloro-3-(3,4-dichlorophenyl)-4-methyl-1-propan-2-ylimidazol-1-ium;chloride|Cc1c[n+](C(C)C)c(Cl)n1-c1ccc(Cl)c(Cl)c1|18|304.62800000000004|4.614320000000003|8.809999999999999|1|0|0.3076923076923077|2|2|2|18|0|0.7162189681354548|0.1956954331874181|2.977670233684222|-1.2829372240106336|1|0|False|1|1
34605|2-chloro-3-(3,4-dichlorophenyl)-4-methyl-1-propan-2-ylimidazol-1-ium|Cc1c[n+](C(C)C)c(Cl)n1-c1ccc(Cl)c(Cl)c1|18|304.62800000000004|4.614320000000003|8.809999999999999|1|0|0.3076923076923077|2|2|2|18|0|0.7162189681354548|0.1956954331874181|2.977670233684222|-1.2829372240106336|1|0|False|1|1
34607|N,N-bis(2-iodoethyl)aniline|ICCN(CCI)c1ccccc1|13|401.029|3.363000000000002|3.24|1|0|0.4|5|1|1|13|0|0.5407364506565483|0.2843959206777982|2.604905862274938|-0.8800927157910075|1|0|False|1|1
34610|(3-benzoyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12|22|296.346|2.0139|54.88|3|2|0.1666666666666666|4|3|3|22|0|0.7242309430599946|0.6570549019593568|3.1349727368393614|0.2049438537292682|1|0|True|1|1
34611|[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone|CN(C)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12|22|295.338|3.431000000000002|53.68|4|1|0.1666666666666666|4|3|3|22|0|0.7492073261382974|0.7592135663113108|2.321194076789734|-0.1180417713263227|1|0|True|1|1
34612|[5-hydroxy-3-(4-methylbenzoyl)-1-benzofuran-4-yl]methyl-dimethylazanium;chloride|Cc1ccc(C(=O)c2coc3ccc(O)c(C[NH+](C)C)c23)cc1|23|310.37300000000005|2.3223200000000004|54.88|3|2|0.2105263157894736|4|3|3|23|0|0.7272570655317959|0.6698139425304354|3.14467847489691|0.0591573489716043|1|0|True|1|1
34613|[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(4-methylphenyl)methanone|Cc1ccc(C(=O)c2coc3ccc(O)c(CN(C)C)c23)cc1|23|309.365|3.739420000000002|53.68|4|1|0.2105263157894736|4|3|3|23|0|0.745965099374936|0.7716027800637787|2.3563303979738333|-0.2497854228207|1|0|True|1|1
34614|[3-(4-chlorobenzoyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2occ(C(=O)c3ccc(Cl)cc3)c12|23|330.791|2.667300000000001|54.88|3|2|0.1666666666666666|4|3|3|23|0|0.7231234338968632|0.6863565388266317|3.1599416960507565|-0.0603745571154825|1|0|True|1|1
34615|(4-chlorophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone|CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(Cl)cc3)c12|23|329.783|4.084400000000003|53.68|4|1|0.1666666666666666|4|3|3|23|0|0.7325854764055855|0.788344846864919|2.37159361912768|-0.3693173289077869|1|0|True|1|1
34616|[5-hydroxy-3-(4-methoxybenzoyl)-1-benzofuran-4-yl]methyl-dimethylazanium;chloride|COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+](C)C)c23)cc1|24|326.372|2.0225|64.11|4|2|0.2105263157894736|5|3|3|24|0|0.7042838744832729|0.830702575151532|3.0940722988235425|0.1611485125795792|1|0|True|1|1
34617|[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone|COc1ccc(C(=O)c2coc3ccc(O)c(CN(C)C)c23)cc1|24|325.36400000000003|3.439600000000002|62.91|5|1|0.2105263157894736|5|3|3|24|0|0.7281376349252685|0.8585645501135011|2.3410233895238868|-0.1349216437213792|1|0|True|1|1
34618|[3-(3,4-dimethoxybenzoyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium;chloride|COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+](C)C)c23)cc1OC|26|356.3980000000001|2.0311|73.34|5|2|0.25|6|3|3|26|0|0.6613980865688348|0.9050583084336948|3.116664104848276|0.2121470369494038|1|0|True|1|1
34619|(3,4-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone|COc1ccc(C(=O)c2coc3ccc(O)c(CN(C)C)c23)cc1OC|26|355.3900000000001|3.4482000000000017|72.14|6|1|0.25|6|3|3|26|0|0.683021446944279|0.8455048906682714|2.4159102586944297|-0.0611484919437884|1|0|True|1|1
34620|[3-(2,4-dimethoxybenzoyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium;chloride|COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+](C)C)c23)c(OC)c1|26|356.3980000000001|2.0311|73.34|5|2|0.25|6|3|3|26|0|0.6613980865688348|0.9050583084336948|3.182398720232891|0.2025826988170077|1|0|True|1|1
34621|(2,4-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone|COc1ccc(C(=O)c2coc3ccc(O)c(CN(C)C)c23)c(OC)c1|26|355.3900000000001|3.4482000000000017|72.14|6|1|0.25|6|3|3|26|0|0.683021446944279|0.8455048906682714|2.481644874079045|-0.0707128300761846|1|0|True|1|1
34622|[5-hydroxy-3-[hydroxy(phenyl)methyl]-1-benzofuran-4-yl]methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2occ(C(O)c3ccccc3)c12|22|298.362|1.8646|58.040000000000006|3|3|0.2222222222222222|4|3|3|22|2|0.6889635707571814|0.6018901873373467|3.760020720910085|0.5333174527112727|1|0|True|1|1
34623|4-[(dimethylamino)methyl]-3-[hydroxy(phenyl)methyl]-1-benzofuran-5-ol|CN(C)Cc1c(O)ccc2occ(C(O)c3ccccc3)c12|22|297.354|3.2817000000000016|56.84|4|2|0.2222222222222222|4|3|3|22|2|0.7756806900206202|0.7798785688728128|2.946242060860458|0.2103318276556818|1|0|True|1|1
34624|N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)acetamide|CN(C)C(=O)COC1c2ccccc2CCc2ccccc21|22|295.382|2.979400000000002|29.540000000000003|2|0|0.3157894736842105|3|3|2|22|0|0.8709972225898959|0.3313586754352179|2.275347533010933|-0.4129507270364909|1|0|False|1|1
34634|1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride|O=C(CN1CCN(CCO)CC1)N1c2ccccc2CCc2ccccc21|27|365.4770000000002|2.0598|47.02|4|1|0.4090909090909091|4|4|2|27|0|0.9010371005869394|0.7071941633329831|2.1787804895887515|-0.9190965308689262|1|0|False|1|1
34635|1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone|O=C(CN1CCN(CCO)CC1)N1c2ccccc2CCc2ccccc21|27|365.4770000000002|2.0598|47.02|4|1|0.4090909090909091|4|4|2|27|0|0.9010371005869394|0.7071941633329831|2.1787804895887515|-0.9190965308689262|1|0|False|1|1
34636|2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenothiazin-10-ylethanone;dihydrochloride|O=C(CN1CCN(CCO)CC1)N1c2ccccc2Sc2ccccc21|26|369.4900000000001|2.4258000000000006|47.02|5|1|0.35|4|4|2|26|0|0.8969444711538708|0.7392039290253117|2.244332121042609|-1.2136453838021928|1|0|False|1|1
34637|2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenothiazin-10-ylethanone|O=C(CN1CCN(CCO)CC1)N1c2ccccc2Sc2ccccc21|26|369.4900000000001|2.4258000000000006|47.02|5|1|0.35|4|4|2|26|0|0.8969444711538708|0.7392039290253117|2.244332121042609|-1.2136453838021928|1|0|False|1|1
34638|1-(2-chlorophenothiazin-10-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride|O=C(CN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(Cl)cc21|27|403.9350000000001|3.079200000000002|47.02|5|1|0.35|4|4|2|27|0|0.8496055068233558|0.7631831405185444|2.347891642311394|-1.5280583733671858|1|0|False|1|1
34639|1-(2-chlorophenothiazin-10-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone|O=C(CN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(Cl)cc21|27|403.9350000000001|3.079200000000002|47.02|5|1|0.35|4|4|2|27|0|0.8496055068233558|0.7631831405185444|2.347891642311394|-1.5280583733671858|1|0|False|1|1
34643|4-(4-chlorophenyl)-4-oxobut-2-enoic acid|O=C(O)C=CC(=O)c1ccc(Cl)cc1|14|210.616|2.1635|54.37|2|1|0.0|3|1|1|14|0|0.6145423101203343|0.2949847137335381|1.8003534601860665|-0.2699721952262858|1|0|False|1|1
34647|4-N-butyl-6-methoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCCCNc1nc(NC(C)C)nc(OC)n1|17|239.323|1.9125|71.96000000000001|6|2|0.7272727272727273|7|1|1|17|0|0.7081545848696178|0.4802419881919249|2.3737765654739444|-1.1213368921101818|1|0|False|1|1
34648|[2-(4-cyclopropylphenyl)-2-hydroxyethyl]-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(O)c1ccc(C2CC2)cc1|16|220.336|1.5692|36.84|1|2|0.5714285714285714|5|2|1|16|2|0.776233580234887|0.2442856018168528|3.528140007806152|0.0558201212601625|1|0|False|1|1
34649|1-(4-cyclopropylphenyl)-2-(propan-2-ylamino)ethanol|CC(C)NCC(O)c1ccc(C2CC2)cc1|16|219.328|2.5954000000000006|32.26|2|2|0.5714285714285714|5|2|1|16|2|0.7975169524528661|0.2872982887974367|2.388699098715243|-0.0813805532571749|1|0|False|1|1
34650|butan-2-yl-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]azanium;chloride|CCC(C)[NH2+]CC(O)c1ccc(C2CC2)cc1|17|234.363|1.9593|36.84|1|2|0.6|6|2|1|17|4|0.7754333105371766|0.2516891654323417|3.875453785593149|0.0528943266849764|1|0|False|1|1
34651|2-(butan-2-ylamino)-1-(4-cyclopropylphenyl)ethanol|CCC(C)NCC(O)c1ccc(C2CC2)cc1|17|233.355|2.985500000000002|32.26|2|2|0.6|6|2|1|17|4|0.7914118117450855|0.2950399424337933|2.703824653023592|-0.294066738064047|1|0|False|1|1
34652|tert-butyl-[2-(4-cyclopropylphenyl)-2-hydroxyethyl]azanium;chloride|CC(C)(C)[NH2+]CC(O)c1ccc(C2CC2)cc1|17|234.363|1.9593|36.84|1|2|0.6|4|2|1|17|2|0.820741256608336|0.2435345364921142|3.51163520459938|0.0546042484970647|1|0|False|1|1
34653|2-(tert-butylamino)-1-(4-cyclopropylphenyl)ethanol|CC(C)(C)NCC(O)c1ccc(C2CC2)cc1|17|233.355|2.985500000000002|32.26|2|2|0.6|4|2|1|17|2|0.8376533688195229|0.2854807655460603|2.4665786828602503|-0.0711589380177588|1|0|False|1|1
34659|dimethyl-[2-(N-phenylanilino)ethyl]azanium;chloride|C[NH+](C)CCN(c1ccccc1)c1ccccc1|18|241.35800000000003|1.9692000000000005|7.680000000000001|1|1|0.25|5|2|2|18|0|0.8407301823206778|0.2369220236159808|2.84625980469014|-0.407067839234161|1|0|False|1|1
34660|N,N-dimethyl-N',N'-diphenylethane-1,2-diamine|CN(C)CCN(c1ccccc1)c1ccccc1|18|240.35|3.386300000000002|6.48|2|0|0.25|5|2|2|18|0|0.7901642050225977|0.2091978285529667|1.8396018165244588|-0.6785461247024943|1|0|False|1|1
34667|1-bromo-2-chloro-4-nitrobenzene|O=[N+]([O-])c1ccc(Br)c(Cl)c1|11|236.452|3.010700000000001|43.14|2|0|0.0|1|1|1|11|0|0.5555182423479227|0.2085312419377028|1.9304905219736224|-1.986201975176728|1|0|False|1|1
34673|2-(tert-butylamino)-1-phenothiazin-10-ylethanone;hydrochloride|CC(C)(C)NCC(=O)N1c2ccccc2Sc2ccccc21|22|312.43800000000005|4.204000000000003|32.34|3|1|0.2777777777777778|2|3|2|22|0|0.9015781660910828|0.4691239438991252|2.2952548708344|-0.941199425628991|1|0|False|1|1
34674|2-(tert-butylamino)-1-phenothiazin-10-ylethanone|CC(C)(C)NCC(=O)N1c2ccccc2Sc2ccccc21|22|312.43800000000005|4.204000000000003|32.34|3|1|0.2777777777777778|2|3|2|22|0|0.9015781660910828|0.4691239438991252|2.2952548708344|-0.941199425628991|1|0|False|1|1
34675|6-amino-5-(sulfomethyl)naphthalene-2-sulfonic acid|Nc1ccc2cc(S(=O)(=O)O)ccc2c1CS(=O)(=O)O|20|317.34400000000005|1.0565000000000002|134.76|5|3|0.0909090909090909|3|2|2|20|0|0.5685794597979608|0.5802477257373849|2.464485896987954|-0.4062143604866|1|0|False|1|1
34683|1-(4-butoxyphenyl)-N-(4-ethylphenyl)methanimine|CCCCOc1ccc(C=Nc2ccc(CC)cc2)cc1|21|281.399|5.178500000000005|21.59|2|0|0.3157894736842105|7|2|2|21|0|0.5060093800519958|0.3324516146837392|1.9010804426263697|-1.1228672237577095|0|0|False|1|1
34684|N-[2-(1H-indol-3-yl)ethyl]pyridine-4-carboxamide|O=C(NCCc1c[nH]c2ccccc12)c1ccncc1|20|265.31600000000003|2.5354|57.78|2|2|0.125|4|3|3|20|0|0.7612729937693249|0.5277061707778228|1.8490852869168624|-0.9495948733358566|1|0|False|1|1
34685|2-(5-methoxy-2-phenyl-1-benzofuran-3-yl)ethylazanium;chloride|COc1ccc2oc(-c3ccccc3)c(CC[NH3+])c2c1|20|268.336|2.8928000000000003|50.010000000000005|2|1|0.1764705882352941|4|3|3|20|0|0.7906349244943002|0.5075319104684465|2.594972294065178|0.114436826642865|1|0|False|1|1
34686|2-(5-methoxy-2-phenyl-1-benzofuran-3-yl)ethanamine|COc1ccc2oc(-c3ccccc3)c(CCN)c2c1|20|267.328|3.609600000000001|48.39|3|1|0.1764705882352941|4|3|3|20|0|0.7851919206977044|0.6189869015255279|2.0561157953914364|0.2650212042977901|1|0|False|1|1
34703|2,4,6-tris(2,2,2-trichloroethoxy)-1,3,5-triazine|ClC(Cl)(Cl)COc1nc(OCC(Cl)(Cl)Cl)nc(OCC(Cl)(Cl)Cl)n1|24|523.242|5.118600000000001|66.36|6|0|0.6666666666666666|6|1|1|24|0|0.4829708769788887|0.4858230653989538|3.3195476321616777|-0.3281991849299542|0|0|False|1|1
34705|2,2-bis(2-methoxyphenoxy)acetic acid|COc1ccccc1OC(Oc1ccccc1OC)C(=O)O|22|304.29800000000006|2.5723000000000003|74.22|5|1|0.1875|7|2|2|22|0|0.7924820225912141|0.7758768302167973|2.004869759171868|0.0703497950790227|1|0|False|1|1
34706|2,2-bis(4-chlorophenoxy)acetic acid|O=C(O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1|20|313.136|3.861900000000002|55.760000000000005|3|1|0.0714285714285714|5|2|2|20|0|0.8516449576693899|0.6267266447586918|1.979917443743087|-0.2599788331093|1|0|False|1|1
34735|3-[4-chloro-2-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid|O=C(O)C=Cc1ccc(Cl)cc1NC(=O)c1cccc(C(F)(F)F)c1|25|369.726|4.708900000000002|66.4|2|2|0.0588235294117647|4|2|2|25|0|0.766974178114192|0.5508523971419046|2.1060636796155574|-1.2140026915496205|1|0|False|1|1
34748|1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;diiodide|CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1|18|242.366|2.748600000000001|7.76|0|0|0.375|5|2|2|18|0|0.7123012166458879|0.1817398626385995|2.8757308106072994|-0.0806200678336055|1|0|False|1|1
34749|1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium|CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1|18|242.366|2.748600000000001|7.76|0|0|0.375|5|2|2|18|0|0.7123012166458879|0.1817398626385995|2.8757308106072994|-0.0806200678336055|1|0|False|1|1
34754|6,7-dimethoxy-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline|COc1cc2c(cc1OC)C(CCc1ccccc1)NCC2|22|297.398|3.5234000000000014|30.49|3|1|0.3684210526315789|5|3|2|22|2|0.9156564737361328|0.530072802470027|2.5046293127215|0.6053090689092273|1|0|False|1|1
34758|2-(4-acetylphenoxy)-1-(azepan-1-yl)ethanone|CC(=O)c1ccc(OCC(=O)N2CCCCCC2)cc1|20|275.3479999999999|2.670600000000001|46.61000000000001|3|0|0.5|4|2|1|20|0|0.793640668167476|0.3319292981537065|1.6714477791971056|-1.133649067480505|1|0|False|1|1
34759|2-[4-(hydroxyiminomethyl)phenoxy]-1-morpholin-4-ylethanone|O=C(COc1ccc(C=NO)cc1)N1CCOCC1|19|264.28099999999995|0.7323|71.36|5|1|0.3846153846153846|4|2|1|19|0|0.4942410906233447|0.492867084933845|2.0811384540140274|-1.5673644163278422|1|0|False|1|1
34762|2-(4-acetylphenoxy)-1-morpholin-4-ylethanone|CC(=O)c1ccc(OCC(=O)N2CCOCC2)cc1|19|263.2929999999999|1.1268|55.84|4|0|0.4285714285714285|4|2|1|19|0|0.7640267079021723|0.3875387695955612|1.7444925332681065|-1.4873907531423682|1|0|False|1|1
34764|N-(9H-fluoren-1-yl)-N-hydroxybenzamide|O=C(c1ccccc1)N(O)c1cccc2c1Cc1ccccc1-2|23|301.345|4.293800000000003|40.540000000000006|2|1|0.05|2|4|3|23|0|0.4429330952858189|0.4404491669280023|2.2550162368085065|-0.3313047190432175|1|0|False|1|1
34771|2-(4-hydroxyphenyl)ethyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]azanium;chloride|O=C1c2ccccc2CCC1C[NH2+]CCc1ccc(O)cc1|22|296.39|1.9434|53.91|2|2|0.3157894736842105|5|3|2|22|2|0.8286134037326613|0.4972213456410678|3.420349024259962|0.3613379781655726|1|0|False|1|1
34772|2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one|O=C1c2ccccc2CCC1CNCCc1ccc(O)cc1|22|295.38199999999995|2.9696000000000007|49.33|3|2|0.3157894736842105|5|3|2|22|2|0.8338127662366479|0.6032368093203594|2.569202149259961|0.3642685329448454|1|0|False|1|1
34780|(6R,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1|31|462.5130000000001|-0.2255999999999989|150.54|10|3|0.3333333333333333|7|4|2|31|6|0.3718879665023989|0.3737714925310592|3.651199500613528|-1.0247409961954426|0|0|False|1|1
34781|2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium|COc1cc2c(cc1OC)-c1c(C)c3ccc(OC)c(OC)c3c[n+]1CC2|27|366.4370000000001|3.693220000000002|40.8|4|0|0.3181818181818182|4|4|3|27|0|0.6605205752338432|0.6380858942848145|2.743652277627495|1.1323245289878368|1|0|False|1|1
34782|[(1S)-8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]azanium;chloride|COc1ccc(Cl)c2c1CCCC2[NH3+]|14|212.7|1.9678999999999995|36.870000000000005|1|1|0.4545454545454545|1|2|1|14|2|0.7594985530256245|0.1922487530813404|3.439071230575993|-0.118010303202907|1|0|False|1|1
34783|(1S)-8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(Cl)c2c1CCCC2N|14|211.69199999999995|2.6847000000000003|35.25|2|1|0.4545454545454545|1|2|1|14|2|0.7754259335595919|0.2296967677029387|2.72283809448132|0.0269812526881286|1|0|False|1|1
34784|(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)azanium;chloride|COc1ccc(Cl)c2c1CCCC2[NH3+]|14|212.7|1.9678999999999995|36.870000000000005|1|1|0.4545454545454545|1|2|1|14|2|0.7594985530256245|0.1922487530813404|3.439071230575993|-0.118010303202907|1|0|False|1|1
34785|8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(Cl)c2c1CCCC2N|14|211.69199999999995|2.6847000000000003|35.25|2|1|0.4545454545454545|1|2|1|14|2|0.7754259335595919|0.2296967677029387|2.72283809448132|0.0269812526881286|1|0|False|1|1
34786|[(1S)-8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-dimethylazanium;chloride|COc1ccc(Cl)c2c1CCCC2[NH+](C)C|16|240.754|1.8705|13.670000000000002|1|1|0.5384615384615384|2|2|1|16|2|0.8335138757437978|0.1697462878465222|3.8429134343795774|-0.0580924324369186|1|0|False|1|1
34787|(1S)-8-chloro-5-methoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(Cl)c2c1CCCC2N(C)C|16|239.74599999999995|3.287600000000002|12.47|2|0|0.5384615384615384|2|2|1|16|2|0.7854666778169448|0.1695476384958349|2.804942805008949|-0.2054678203228561|1|0|False|1|1
34788|(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|COc1ccc(Cl)c2c1CCCC2[NH+](C)C|16|240.754|1.8705|13.670000000000002|1|1|0.5384615384615384|2|2|1|16|2|0.8335138757437978|0.1697462878465222|3.8429134343795774|-0.0580924324369186|1|0|False|1|1
34789|8-chloro-5-methoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(Cl)c2c1CCCC2N(C)C|16|239.74599999999995|3.287600000000002|12.47|2|0|0.5384615384615384|2|2|1|16|2|0.7854666778169448|0.1695476384958349|2.804942805008949|-0.2054678203228561|1|0|False|1|1
34790|[(1S)-8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-methylazanium;chloride|C[NH2+]C1CCCc2c(OC)ccc(Cl)c21|15|226.727|1.9192|25.84|1|1|0.5|2|2|1|15|2|0.819465841376531|0.1920813015089641|3.730694431481517|-0.1101429496560466|1|0|False|1|1
34791|(1S)-8-chloro-5-methoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine|CNC1CCCc2c(OC)ccc(Cl)c21|15|225.719|2.945400000000001|21.26|2|1|0.5|2|2|1|15|2|0.8358582317793697|0.2230100788036261|2.7694746512617368|0.00194072012322|1|0|False|1|1
34792|(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-methylazanium;chloride|C[NH2+]C1CCCc2c(OC)ccc(Cl)c21|15|226.727|1.9192|25.84|1|1|0.5|2|2|1|15|2|0.819465841376531|0.1920813015089641|3.730694431481517|-0.1101429496560466|1|0|False|1|1
34793|8-chloro-5-methoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine|CNC1CCCc2c(OC)ccc(Cl)c21|15|225.719|2.945400000000001|21.26|2|1|0.5|2|2|1|15|2|0.8358582317793697|0.2230100788036261|2.7694746512617368|0.00194072012322|1|0|False|1|1
34794|[(1S)-8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-ethylazanium;chloride|CC[NH2+]C1CCCc2c(OC)ccc(Cl)c21|16|240.754|2.3093000000000004|25.84|1|1|0.5384615384615384|3|2|1|16|2|0.8622784641748412|0.2117577848899406|3.795802315498461|-0.1220718826961686|1|0|False|1|1
34795|(1S)-8-chloro-N-ethyl-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine|CCNC1CCCc2c(OC)ccc(Cl)c21|16|239.746|3.3355000000000024|21.26|2|1|0.5384615384615384|3|2|1|16|2|0.8737745175840768|0.2450909880588768|2.753168469344613|0.0927062852239561|1|0|False|1|1
34796|(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-ethylazanium;chloride|CC[NH2+]C1CCCc2c(OC)ccc(Cl)c21|16|240.754|2.3093000000000004|25.84|1|1|0.5384615384615384|3|2|1|16|2|0.8622784641748412|0.2117577848899406|3.795802315498461|-0.1220718826961686|1|0|False|1|1
34797|8-chloro-N-ethyl-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine|CCNC1CCCc2c(OC)ccc(Cl)c21|16|239.746|3.3355000000000024|21.26|2|1|0.5384615384615384|3|2|1|16|2|0.8737745175840768|0.2450909880588768|2.753168469344613|0.0927062852239561|1|0|False|1|1
34798|ethyl-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)azanium;chloride|CC[NH2+]C1CCCc2c(OC)cccc21|15|206.309|1.6558999999999997|25.84|1|1|0.5384615384615384|3|2|1|15|2|0.7993241378409588|0.2023627609324196|3.705850858775153|0.0019688918171533|1|0|False|1|1
34799|N-ethyl-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine|CCNC1CCCc2c(OC)cccc21|15|205.301|2.682100000000001|21.26|2|1|0.5384615384615384|3|2|1|15|2|0.8188233800109453|0.2354737335255202|2.4774361897232744|0.08719508729802|1|0|False|1|1
34800|ethyl-[(1S)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]azanium;chloride|CC[NH2+]C1CCCc2c(OC)cccc21|15|206.309|1.6558999999999997|25.84|1|1|0.5384615384615384|3|2|1|15|2|0.7993241378409588|0.2023627609324196|3.705850858775153|0.0019688918171533|1|0|False|1|1
34803|3-[[4-chloro-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol|OCCCNc1nc(Cl)nc(NCCCO)n1|17|261.713|0.1135999999999995|103.19|7|4|0.6666666666666666|8|1|1|17|0|0.492728446757207|0.2775608127255336|2.458529081840556|-0.6276888100696822|1|0|False|1|1
34806|N-(4-benzoyl-2-methylphenyl)-2-ethoxyacetamide|CCOCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1C|22|297.35400000000004|3.201020000000001|55.4|3|1|0.2222222222222222|6|2|2|22|0|0.8330230182374522|0.6194361682500193|1.727218642546557|-1.5079982316221867|1|0|False|1|1
34807|(3-benzoyloxy-3-phenylpropyl)-dimethylazanium;chloride|C[NH+](C)CCC(OC(=O)c1ccccc1)c1ccccc1|21|284.379|2.1193|30.74|2|1|0.2777777777777778|6|2|2|21|2|0.8237771949506469|0.4254423575314071|3.1320413067361432|0.0078309015061238|1|0|False|1|1
34809|anthracene-1,9-diol|Oc1cccc2cc3ccccc3c(O)c12|16|210.232|3.404200000000001|40.46|2|2|0.0|0|3|3|16|0|0.5580897045435339|0.360335517176905|1.9499183750138835|0.7366103173430375|1|0|False|1|1
34823|diethyl-[2-(5,7,12,13-tetrahydrobenzo[d][2]benzazonin-6-yl)ethyl]azanium;chloride|CC[NH+](CC)CCN1Cc2ccccc2CCc2ccccc2C1|24|323.5040000000001|2.7121000000000013|7.680000000000001|1|1|0.4545454545454545|5|3|2|24|0|0.8888842637937711|0.2611386533682441|3.446184885898388|-0.4660056483034958|1|0|False|1|1
34824|N,N-diethyl-2-(5,7,12,13-tetrahydrobenzo[d][2]benzazonin-6-yl)ethanamine|CCN(CC)CCN1Cc2ccccc2CCc2ccccc2C1|24|322.49600000000004|4.129200000000004|6.48|2|0|0.4545454545454545|5|3|2|24|0|0.8165143936631583|0.2290132976757977|2.497090380403882|-1.008172031975996|1|0|False|1|1
34825|dimethyl-[1-(5,7,12,13-tetrahydrobenzo[d][2]benzazonin-6-yl)propan-2-yl]azanium;chloride|CC(CN1Cc2ccccc2CCc2ccccc2C1)[NH+](C)C|23|309.47700000000003|2.3204|7.680000000000001|1|1|0.4285714285714285|3|3|2|23|2|0.9141906623794592|0.2371877106768838|3.721347313413952|-0.3450425240195391|1|0|False|1|1
34826|N,N-dimethyl-1-(5,7,12,13-tetrahydrobenzo[d][2]benzazonin-6-yl)propan-2-amine|CC(CN1Cc2ccccc2CCc2ccccc2C1)N(C)C|23|308.46900000000005|3.7375000000000034|6.48|2|0|0.4285714285714285|3|3|2|23|2|0.8521285121534512|0.2086997352675932|3.0215375232041595|-0.5777649474080999|1|0|False|1|1
34827|6-prop-2-enyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine|C=CCN1Cc2ccccc2CCc2ccccc2C1|20|263.384|3.9734000000000034|3.24|1|0|0.2631578947368421|2|3|2|20|0|0.740955427319625|0.3024854110182665|2.473466323937915|-0.4889502616637051|1|0|False|1|1
34828|2-(5-methoxy-1-benzothiophen-3-yl)ethylazanium;chloride|COc1ccc2scc(CC[NH3+])c2c1|14|208.306|1.6942999999999997|36.870000000000005|2|1|0.2727272727272727|3|2|2|14|0|0.8185497025302821|0.3741569269583328|2.9471125087690595|-0.98246030741715|1|0|False|1|1
34829|2-(5-methoxy-1-benzothiophen-3-yl)ethanamine|COc1ccc2scc(CCN)c2c1|14|207.298|2.4111|35.25|3|1|0.2727272727272727|3|2|2|14|0|0.8384918624436285|0.4578714054096115|2.141674816461368|-0.7694224985344716|1|0|False|1|1
34830|2-(5-methoxy-1-benzothiophen-3-yl)acetic acid|COc1ccc2scc(CC(=O)O)c2c1|15|222.265|2.537|46.53|3|1|0.1818181818181818|3|2|2|15|0|0.8676150244728869|0.5000354099512764|2.057816635287434|-0.8675242112692666|1|0|False|1|1
34835|4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine|Nc1nc(CN2CCc3ccccc3C2)nc(N2CCCCC2)n1|24|324.4320000000002|2.0024|71.17|6|1|0.5|3|4|2|24|0|0.9310018366885288|0.6749546839236709|2.2963309621698667|-1.536796019759204|1|0|False|1|1
34836|4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine|Nc1nc(CN2CCc3ccccc3C2)nc(N2CCOCC2)n1|24|326.40400000000017|0.8487|80.4|7|1|0.4705882352941176|3|4|2|24|0|0.8952998555131091|0.5886104565689773|2.3591788494938104|-1.731500974291075|1|0|False|1|1
34837|4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(piperidin-1-ylmethyl)-1,3,5-triazin-2-amine|Nc1nc(CN2CCCCC2)nc(N2CCc3ccccc3C2)n1|24|324.432|2.0024|71.17|6|1|0.5|3|4|2|24|0|0.9310018366885288|0.6749546839236709|2.3241383294504736|-1.4208318811447456|1|0|False|1|1
34838|4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,3,5-triazin-2-amine|Nc1nc(CN2CCCC2)nc(N2CCc3ccccc3C2)n1|23|310.40500000000003|1.612299999999999|71.17|6|1|0.4705882352941176|3|4|2|23|0|0.9285493405451158|0.6608339839099071|2.320998144014558|-1.4674798115858654|1|0|False|1|1
34839|4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazin-2-amine|CN1CCN(Cc2nc(N)nc(N3CCc4ccccc4C3)n2)CC1|25|339.4470000000001|0.7638999999999998|74.41|7|1|0.5|3|4|2|25|0|0.8848866956947701|0.5953406764594465|2.38843732679835|-1.4673099179507838|1|0|False|1|1
34840|4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazin-2-amine|Nc1nc(CN2CCN(c3ccccc3)CC2)nc(N2CCc3ccccc3C2)n1|30|401.5180000000002|2.3387|74.41|7|1|0.3478260869565217|4|5|3|30|0|0.7191647621985633|0.7482002233670987|2.3189386826949754|-1.4589241564078592|1|0|False|1|1
34842|N,N-dimethyl-3-(5,7,12,13-tetrahydrobenzo[d][2]benzazonin-6-yl)propan-1-amine|CN(C)CCCN1Cc2ccccc2CCc2ccccc2C1|23|308.46900000000005|3.739100000000003|6.48|2|0|0.4285714285714285|4|3|2|23|0|0.8487905840026544|0.2200078561212617|2.431858687750827|-0.8566028067162132|1|0|False|1|1
34843|4-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]benzamide;trihydrochloride|Nc1ccc(C(=O)NCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1|28|382.4640000000002|1.5451000000000006|80.06000000000002|6|2|0.3809523809523809|6|4|2|28|0|0.7381707613547037|0.7805626925442555|2.0593131731804863|-1.179017982883647|1|0|False|1|1
34844|4-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]benzamide|Nc1ccc(C(=O)NCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1|28|382.4640000000002|1.5451000000000006|80.06000000000002|6|2|0.3809523809523809|6|4|2|28|0|0.7381707613547037|0.7805626925442555|2.0593131731804863|-1.179017982883647|1|0|False|1|1
34845|4-amino-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide|Nc1ccc(C(=O)NCCN2CCN(c3ncccn3)CC2)cc1|24|326.4040000000001|0.6108000000000005|87.38000000000001|6|2|0.3529411764705882|5|3|2|24|0|0.7830323444883132|0.7167623165814835|2.010348628165844|-1.8514354746731545|1|0|False|1|1
34847|4-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-2-chlorobenzamide|Nc1ccc(C(=O)NCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1|29|416.9090000000002|2.198500000000001|80.06000000000002|6|2|0.3809523809523809|6|4|2|29|0|0.7026100446340172|0.8075943622908187|2.1835434929497968|-1.4572550550936585|1|0|False|1|1
34848|4-amino-N-[2-[4-(2,3-dihydropyridin-4-yl)pyrazine-1,4-diium-1-yl]ethyl]benzamide;dihydrate|Nc1ccc(C(=O)NCC[n+]2cc[n+](C3=CC=NCC3)cc2)cc1|24|323.4000000000001|0.5892000000000013|75.24000000000001|3|2|0.2222222222222222|5|3|2|24|0|0.6240979785518534|0.6385549434648968|3.617175001792216|-0.1603281317921542|1|0|False|1|1
34849|4-amino-N-[2-[4-(2,3-dihydropyridin-4-yl)pyrazine-1,4-diium-1-yl]ethyl]benzamide|Nc1ccc(C(=O)NCC[n+]2cc[n+](C3=CC=NCC3)cc2)cc1|24|323.4000000000001|0.5892000000000013|75.24000000000001|3|2|0.2222222222222222|5|3|2|24|0|0.6240979785518534|0.6385549434648968|3.617175001792216|-0.1603281317921542|1|0|False|1|1
34850|1-phenylmethoxyimidazolidine-2,4-dione|O=C1CN(OCc2ccccc2)C(=O)N1|15|206.201|0.6700000000000002|58.64|3|1|0.2|3|2|1|15|0|0.739286175067813|0.3554144696738516|2.391030077659014|-0.636505609439|1|0|False|1|1
34851|5-methyl-1-phenylmethoxyimidazolidine-2,4-dione|CC1C(=O)NC(=O)N1OCc1ccccc1|16|220.228|1.0585|58.64|3|1|0.2727272727272727|3|2|1|16|2|0.7746669383005848|0.3636593497737612|2.8546207770369207|-0.4286612029598625|1|0|False|1|1
34852|1-[(4-chlorophenyl)methoxy]-3-methylimidazolidine-2,4-dione|CN1C(=O)CN(OCc2ccc(Cl)cc2)C1=O|17|254.67300000000003|1.6655999999999995|49.85|3|0|0.2727272727272727|3|2|1|17|0|0.7712088924372423|0.3085634626618071|2.559874765146612|-0.8651570286852235|1|0|False|1|1
34853|1-[2-(2,4-dichlorophenoxy)ethoxy]imidazolidine-2,4-dione|O=C1CN(OCCOc2ccc(Cl)cc2Cl)C(=O)N1|19|305.117|1.8556|67.87|4|1|0.2727272727272727|5|2|1|19|0|0.6657662677835091|0.5183640793986919|2.5940710044824264|-1.2130003528081954|1|0|False|1|1
34854|3-phenylmethoxyimidazolidine-2,4-dione|O=C1CNC(=O)N1OCc1ccccc1|15|206.201|0.6699999999999999|58.64|3|1|0.2|3|2|1|15|0|0.7392861750678131|0.3554144696738516|2.429145641165277|-0.5644025134774|1|0|False|1|1
34859|1,5,9-trimethylphenanthrene|Cc1cccc2c1cc(C)c1cccc(C)c12|17|220.315|4.918260000000004|0.0|0|0|0.1764705882352941|0|3|3|17|0|0.471699273640577|0.2555996806659703|1.8997963895328631|0.1586699076571353|1|0|False|1|1
34862|(7R)-7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(N)C3SC2)s1|21|344.44300000000004|0.5197199999999997|109.40999999999998|8|2|0.4545454545454545|4|3|1|21|4|0.6008503470618819|0.3763134177866403|3.5525075328026308|-0.9506233617079476|1|0|False|1|1
34863|2-(dimethylamino)-1-(1H-indol-3-yl)ethanone|CN(C)CC(=O)c1c[nH]c2ccccc12|15|202.257|1.9122|36.1|2|1|0.25|3|2|2|15|0|0.7716981794515292|0.3713458561527398|1.9988649869357853|-0.7393965412165866|1|0|False|1|1
34864|1-(1H-indol-3-yl)-2-piperidin-1-ylethanone|O=C(CN1CCCCC1)c1c[nH]c2ccccc12|18|242.32200000000003|2.836500000000001|36.1|2|1|0.4|3|3|2|18|0|0.8400906141802074|0.391488046132704|1.873296703205268|-1.1609408812832838|1|0|False|1|1
34865|1-(1H-indol-3-yl)-2-morpholin-4-ylethanone|O=C(CN1CCOCC1)c1c[nH]c2ccccc12|18|244.294|1.6827999999999994|45.33|3|1|0.3571428571428571|3|3|2|18|0|0.8355313185705745|0.5020852182280927|1.9588476466014944|-1.420723389931889|1|0|False|1|1
34869|6-carboxyhexyl(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azanium;chloride|O=C(O)CCCCCC[NH2+]C1c2ccccc2CCc2ccccc21|25|338.4710000000001|3.4731000000000023|53.91|1|2|0.4090909090909091|8|3|2|25|0|0.724221302880865|0.4279679761056957|2.898205293078645|0.1982008704522799|1|0|False|1|1
34870|7-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)heptanoic acid|O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21|25|337.46300000000014|4.499300000000004|49.33|2|2|0.4090909090909091|8|3|2|25|0|0.6973898862604911|0.5030355482191182|2.176367358410573|0.2048420998845999|1|0|False|1|1
34872|4-(2,5-dimethylphenyl)-3-methylbutanoic acid|Cc1ccc(C)c(CC(C)CC(=O)O)c1|15|206.285|2.956740000000001|37.3|1|1|0.4615384615384615|4|1|1|15|2|0.8219439870274311|0.2370693008323846|2.3753311897232763|-0.1174571009771133|1|0|False|1|1
34876|(3,4-dimethoxyphenyl)-(1,2-oxazolidin-2-yl)methanone|COc1ccc(C(=O)N2CCCO2)cc1OC|17|237.255|1.4812999999999998|48.0|4|0|0.4166666666666667|3|2|1|17|0|0.798581587385334|0.3473882093821013|2.196559851071326|-0.7752147441125292|1|0|False|1|1
34881|1-(3,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one|COc1ccc(C(=O)C(C)(C)C)cc1OC|16|222.284|2.9326000000000016|35.53|3|0|0.4615384615384615|3|1|1|16|0|0.7375125890876778|0.2780606963071197|1.767156167656026|-0.1070181741369937|1|0|False|1|1
34882|4-(2,5-dimethylphenyl)-2-methylbutanoic acid|Cc1ccc(C)c(CCC(C)C(=O)O)c1|15|206.28500000000005|2.956740000000001|37.3|1|1|0.4615384615384615|4|1|1|15|2|0.8219439870274311|0.2370693008323846|2.3813473435694306|0.3240074171561534|1|0|False|1|1
34885|trimethyl-[2-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)ethyl]azanium;iodide|Cc1cc(-c2ccccc2)nn(CC[N+](C)(C)C)c1=O|20|272.372|1.924919999999999|34.89|3|0|0.375|4|2|2|20|0|0.7971276285671315|0.429532752105368|2.457674396790038|-0.8391820183260401|1|0|False|1|1
34886|trimethyl-[2-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)ethyl]azanium|Cc1cc(-c2ccccc2)nn(CC[N+](C)(C)C)c1=O|20|272.372|1.924919999999999|34.89|3|0|0.375|4|2|2|20|0|0.7971276285671315|0.429532752105368|2.457674396790038|-0.8391820183260401|1|0|False|1|1
34888|4,6-bis(dibromomethyl)-N-ethyl-1,3,5-triazin-2-amine|CCNc1nc(C(Br)Br)nc(C(Br)Br)n1|15|467.785|3.880200000000001|50.7|4|1|0.5714285714285714|4|1|1|15|0|0.6829492008671503|0.5482568900075067|3.626469657265455|-0.6766700858657798|1|0|False|1|1
34889|4-methyl-6-(tribromomethyl)-1,3,5-triazin-2-amine|Cc1nc(N)nc(C(Br)(Br)Br)n1|12|360.835|2.05722|64.69|4|1|0.4|0|1|1|12|0|0.7191747894319809|0.4173252884569919|3.275818484484761|-0.8313824145468164|1|0|False|1|1
34890|N-ethyl-4-methyl-6-(tribromomethyl)-1,3,5-triazin-2-amine|CCNc1nc(C)nc(C(Br)(Br)Br)n1|14|388.889|2.9068200000000006|50.7|4|1|0.5714285714285714|2|1|1|14|0|0.791352615530675|0.4602404245422427|3.144184535796088|-1.055442507537793|1|0|False|1|1
34891|4,6-bis(tribromomethyl)-1,3,5-triazin-2-amine|Nc1nc(C(Br)(Br)Br)nc(C(Br)(Br)Br)n1|15|597.523|4.0438|64.69|4|1|0.4|0|1|1|15|0|0.4591087106334486|0.4345463048280923|3.800230689654119|-0.3067445948719999|0|0|False|1|1
34892|N-methyl-4,6-bis(tribromomethyl)-1,3,5-triazin-2-amine|CNc1nc(C(Br)(Br)Br)nc(C(Br)(Br)Br)n1|16|611.55|4.5033|50.7|4|1|0.5|1|1|1|16|0|0.4757674934633045|0.4267474175473004|3.7942291507704713|-0.3346914880130062|0|0|False|1|1
34893|N-ethyl-4,6-bis(tribromomethyl)-1,3,5-triazin-2-amine|CCNc1nc(C(Br)(Br)Br)nc(C(Br)(Br)Br)n1|17|625.5769999999999|4.893400000000001|50.7|4|1|0.5714285714285714|2|1|1|17|0|0.476109005421659|0.4520410656600006|3.656180218204193|-0.5298879434226529|0|0|False|1|1
34894|N-phenyl-4,6-bis(tribromomethyl)-1,3,5-triazin-2-amine|BrC(Br)(Br)c1nc(Nc2ccccc2)nc(C(Br)(Br)Br)n1|21|673.621|6.205200000000002|50.7|4|1|0.1818181818181818|2|2|2|21|0|0.3860623303565144|0.6022651396178565|3.0795205435090924|-0.7713125639922619|0|0|False|1|1
34895|4-ethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCc1nc(N)nc(C(Cl)(Cl)Cl)n1|13|241.509|1.8429|64.69|4|1|0.5|1|1|1|13|0|0.762154682059241|0.3838293657230898|2.9230230079273785|-1.2126651945331843|1|0|False|1|1
34896|4-(2-chloroethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(CCCl)nc(C(Cl)(Cl)Cl)n1|14|275.954|2.0618|64.69|4|1|0.5|2|1|1|14|0|0.8394911639440575|0.429048816984555|3.117674764486315|-0.83980289128675|1|0|False|1|1
34897|4-(1,1,2-trichloroethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)CCl)n1|16|344.844|3.1497|64.69|4|1|0.5|2|1|1|16|0|0.8369312436433497|0.4659115874137347|3.660748850582854|-0.3448075582769125|1|0|False|1|1
34898|4-(2-bromoethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(CCBr)nc(C(Cl)(Cl)Cl)n1|14|320.40500000000003|2.2179|64.69|4|1|0.5|2|1|1|14|0|0.8487356839427879|0.4506680427520824|3.235310939122492|-0.951158090113493|1|0|False|1|1
34899|4-ethenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|C=Cc1nc(N)nc(C(Cl)(Cl)Cl)n1|13|239.493|1.9235|64.69|4|1|0.1666666666666666|1|1|1|13|0|0.7606042708496341|0.3835164630126126|3.4878116957101835|-0.3844785468646615|1|0|False|1|1
34901|4,6-bis(1,1-dichloroethyl)-1,3,5-triazin-2-amine|CC(Cl)(Cl)c1nc(N)nc(C(C)(Cl)Cl)n1|15|289.981|2.7544000000000004|64.69|4|1|0.5714285714285714|2|1|1|15|0|0.850463572291452|0.439309588021473|3.478832309087318|-0.3251403627826267|1|0|False|1|1
34902|4,6-bis(1,1-dichloroethyl)-N-methyl-1,3,5-triazin-2-amine|CNc1nc(C(C)(Cl)Cl)nc(C(C)(Cl)Cl)n1|16|304.008|3.213900000000001|50.7|4|1|0.625|3|1|1|16|0|0.8712147940442387|0.4604400418336176|3.496347724879289|-0.3550786038692312|1|0|False|1|1
34903|4,6-bis(1,1-dichloroethyl)-N-ethyl-1,3,5-triazin-2-amine|CCNc1nc(C(C)(Cl)Cl)nc(C(C)(Cl)Cl)n1|17|318.035|3.604000000000002|50.7|4|1|0.6666666666666666|4|1|1|17|0|0.8619247608995975|0.4935679641682453|3.378608889532863|-0.5490758171696881|1|0|False|1|1
34904|4,6-bis(1,1,2-trichloroethyl)-1,3,5-triazin-2-amine|Nc1nc(C(Cl)(Cl)CCl)nc(C(Cl)(Cl)CCl)n1|17|358.87100000000004|3.1922000000000006|64.69|4|1|0.5714285714285714|4|1|1|17|0|0.8393386752476528|0.5376250482826904|3.988286511910486|-0.3204677329997411|1|0|False|1|1
34905|4-propan-2-yl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CC(C)c1nc(N)nc(C(Cl)(Cl)Cl)n1|14|255.53600000000003|2.4039|64.69|4|1|0.5714285714285714|1|1|1|14|0|0.7827601748677785|0.3928451365866238|2.924865201076754|-0.9180530055579356|1|0|False|1|1
34906|4-butyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCc1nc(N)nc(C(Cl)(Cl)Cl)n1|15|269.563|2.6231|64.69|4|1|0.625|3|1|1|15|0|0.8568189888252742|0.4637228979437897|2.7828096572654566|-0.9293459362353598|1|0|False|1|1
34907|4-butan-2-yl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCC(C)c1nc(N)nc(C(Cl)(Cl)Cl)n1|15|269.563|2.7940000000000005|64.69|4|1|0.625|2|1|1|15|2|0.8385850398539167|0.4300578873837077|3.435611337652269|-0.6698447094887267|1|0|False|1|1
34908|4-pentyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCc1nc(N)nc(C(Cl)(Cl)Cl)n1|16|283.59|3.0132000000000003|64.69|4|1|0.6666666666666666|4|1|1|16|0|0.6812612331001884|0.4980799658334235|2.7197076882284748|-0.7237223445733375|1|0|False|1|1
34909|N-(4-chlorophenyl)-4,6-bis(tribromomethyl)-1,3,5-triazin-2-amine|Clc1ccc(Nc2nc(C(Br)(Br)Br)nc(C(Br)(Br)Br)n2)cc1|22|708.0659999999999|6.858600000000002|50.7|4|1|0.1818181818181818|2|2|2|22|0|0.3471052604572656|0.5737508636470953|3.105288937369286|-0.9902032952047954|0|0|False|1|1
34910|4-(2-methylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|CC(C)Cc1nc(N)nc(C(Cl)(Cl)Cl)n1|15|269.563|2.479|64.69|4|1|0.625|2|1|1|15|0|0.8378354733158242|0.4286639711738275|2.8890266099281767|-0.8149709174240599|1|0|False|1|1
34911|4-propyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCc1nc(N)nc(C(Cl)(Cl)Cl)n1|14|255.53600000000003|2.233|64.69|4|1|0.5714285714285714|2|1|1|14|0|0.8232228143247244|0.4208859441186835|2.8516452426567938|-1.0528275662300284|1|0|False|1|1
34918|6-nonyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CCCCCCCCCc1nc(NC(C)C)nc(NC(C)C)n1|23|321.51300000000003|4.805300000000004|62.73|5|2|0.8333333333333334|12|1|1|23|0|0.5411295688218505|0.4169199653908044|2.4209962633584503|-0.5107493973940478|1|0|False|1|1
34919|6-(1,1-dichloroheptadecyl)-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCCCCCCC(Cl)(Cl)c1nc(N)nc(N)n1|27|418.457|6.537800000000005|90.71|5|2|0.85|16|1|1|27|0|0.2349648856028764|0.4507863833188176|2.736138917303608|-0.1168023532924962|0|0|False|1|1
34920|6-(3,4-dichlorophenyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(-c2ccc(Cl)c(Cl)c2)n1|16|256.096|2.0098|90.71|5|2|0.0|1|2|2|16|0|0.8138095128696987|0.5807816181543071|2.115258964858821|-1.4833932664175502|1|0|False|1|1
34921|6-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine|COc1ccc(-c2nc(N)nc(N)n2)cc1|16|217.232|0.7115999999999998|99.94|6|2|0.1|2|2|2|16|0|0.7680059050483058|0.5375076046260389|1.903191552271409|-0.9769316700126623|1|0|False|1|1
34922|6-naphthalen-1-yl-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(-c2cccc3ccccc23)n1|18|237.266|1.8562|90.71|5|2|0.0|1|3|3|18|0|0.6736550242188802|0.6247721457978677|1.9890710472936897|-0.7896753842166722|1|0|False|1|1
34926|6-fluoro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CC(C)Nc1nc(F)nc(NC(C)C)n1|15|213.26|1.6512999999999998|62.73|5|2|0.6666666666666666|4|1|1|15|0|0.7958834590102777|0.4754338008816234|2.6457015803423776|-0.7402800857730735|1|0|False|1|1
34928|6-chloro-2-N,4-N-dihexyl-1,3,5-triazine-2,4-diamine|CCCCCCNc1nc(Cl)nc(NCCCCCC)n1|21|313.8770000000001|4.509400000000003|62.73|5|2|0.8|12|1|1|21|0|0.5558482828193716|0.4134079370819534|2.213838235816784|-0.5698853580923523|1|0|False|1|1
34929|6-chloro-2-N,4-N-didodecyl-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCCNc1nc(Cl)nc(NCCCCCCCCCCCC)n1|33|482.2010000000005|9.1906|62.73|5|2|0.8888888888888888|24|1|1|33|0|0.1439296318699233|0.4332705373824263|2.2191214777531574|-0.3626543187860424|0|0|False|1|1
34930|2-N,4-N-dibenzyl-6-chloro-1,3,5-triazine-2,4-diamine|Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1|23|325.80300000000005|3.749200000000002|62.73|5|2|0.1176470588235294|6|3|3|23|0|0.7223989732288646|0.8778556953049388|1.9029277820236068|-0.7976479861542086|1|0|False|1|1
34931|6-chloro-4-N-(4-chlorophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CC(C)Nc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1|19|298.1770000000001|3.742300000000002|62.73|5|2|0.25|4|2|2|19|0|0.8999054045661055|0.7503214097498808|2.130188275890264|-1.3521388897497897|1|0|False|1|1
34932|6-chloro-2-N,4-N-bis(3,4-dichlorophenyl)-1,3,5-triazine-2,4-diamine|Clc1nc(Nc2ccc(Cl)c(Cl)c2)nc(Nc2ccc(Cl)c(Cl)c2)n1|25|435.52900000000017|6.625800000000001|62.73|5|2|0.0|4|3|3|25|0|0.4817834351985808|0.9184066833867348|2.178637829583236|-1.077553479714632|0|0|False|1|1
34933|6-chloro-2-N-naphthalen-1-yl-4-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine|Clc1nc(Nc2ccc3ccccc3c2)nc(Nc2cccc3ccccc23)n1|29|397.86900000000014|6.318600000000004|62.73|5|2|0.0|4|5|5|29|0|0.3712927629203207|0.6573989106489928|2.1175563347591506|-1.0146420416755897|0|0|False|1|1
34934|3-[[4-[bis(2-cyanoethyl)amino]-6-methyl-1,3,5-triazin-2-yl]-(2-cyanoethyl)amino]propanenitrile|Cc1nc(N(CCC#N)CCC#N)nc(N(CCC#N)CCC#N)n1|25|337.3910000000001|1.44754|140.31|9|0|0.5625|10|1|1|25|0|0.6196244145868096|0.2035150772085136|3.1890258993109715|-0.815911511355068|1|0|False|1|1
34936|N-(4-acetamido-6-methyl-1,3,5-triazin-2-yl)acetamide|CC(=O)Nc1nc(C)nc(NC(C)=O)n1|15|209.209|0.0968199999999997|96.87|5|2|0.375|2|1|1|15|0|0.7193679921919574|0.4002801705360864|2.2638315803423783|-1.0987632581279068|1|0|False|1|1
34939|6-(diazomethyl)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(C=[N+]=[N-])nc(NCC)n1|15|207.241|0.3838999999999995|99.13|5|2|0.5|5|1|1|15|0|0.4129331648964046|0.467346993527541|3.392005646276444|-0.49434722195234|1|0|True|1|1
34940|2-N-ethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(N)nc(C(F)(F)F)n1|14|207.159|0.9044|76.72|5|2|0.5|2|1|1|14|0|0.7530541084950528|0.415507175156146|2.5654676958792493|-1.565566373071243|1|0|False|1|1
34942|6-(chloromethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine|Nc1nc(CCl)nc(Nc2ccccc2)n1|16|235.67800000000005|1.9362|76.72|5|2|0.1|3|2|2|16|0|0.7954081304870877|0.6657230667443585|2.1464524887262595|-1.7014892162932378|1|0|False|1|1
34943|6-(chloromethyl)-2-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine|Nc1nc(CCl)nc(Nc2ccc(Cl)cc2)n1|17|270.12300000000005|2.5896|76.72|5|2|0.1|3|2|2|17|0|0.8380731470651501|0.6966049150690768|2.202920427994401|-1.8723962706593416|1|0|False|1|1
34944|6-(chloromethyl)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(CCl)nc(NCC)n1|14|215.688|1.4739999999999998|62.73|5|2|0.625|5|1|1|14|0|0.7288727148409095|0.4865680107213835|2.641661650780895|-1.0965993665829783|1|0|False|1|1
34946|6-(dichloromethyl)-2-N-ethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(N)nc(C(Cl)Cl)n1|13|222.07900000000004|1.3617999999999997|76.72|5|2|0.5|3|1|1|13|0|0.7547544589547466|0.4596603404480987|2.937303046712122|-1.2072428614961843|1|0|False|1|1
34947|6-(dichloromethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine|Nc1nc(Nc2ccccc2)nc(C(Cl)Cl)n1|17|270.123|2.6736000000000004|76.72|5|2|0.1|3|2|2|17|0|0.8382793201525367|0.697210002917659|2.3918223510713243|-1.3460956473589885|1|0|False|1|1
34948|6-(dichloromethyl)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(C(Cl)Cl)n1|15|250.133|2.2114000000000003|62.73|5|2|0.625|5|1|1|15|0|0.7842407264734119|0.5105422573288473|2.9006175465712705|-0.8023192284863797|1|0|False|1|1
34949|2-N-phenyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(Nc2ccccc2)nc(C(Cl)(Cl)Cl)n1|18|304.568|3.0241000000000007|76.72|5|2|0.1|2|2|2|18|0|0.8340025368939744|0.6716601833795832|2.3816169644534533|-1.210748918509544|1|0|False|1|1
34950|4-hydrazinyl-N,N-dimethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CN(C)c1nc(NN)nc(C(Cl)(Cl)Cl)n1|15|271.53900000000004|1.0499|79.96000000000001|6|2|0.5|2|1|1|15|0|0.4753844187413943|0.4163075649980134|3.135317734188531|-1.2399136021016133|1|0|False|1|1
34951|2-N-(4-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(Nc2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1|19|339.013|3.6775|76.72|5|2|0.1|2|2|2|19|0|0.8166287034311485|0.6979258847929866|2.4296069316901967|-1.3894941933520424|1|0|False|1|1
34952|2-N,4-N-diphenyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|ClC(Cl)(Cl)c1nc(Nc2ccccc2)nc(Nc2ccccc2)n1|24|380.6660000000001|5.185500000000003|62.73|5|2|0.0625|4|3|3|24|0|0.6101793386890696|0.8937053752179318|2.2292334728863388|-0.8082887326677124|0|0|False|1|1
34953|2-N,4-N-bis(4-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|Clc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(C(Cl)(Cl)Cl)n2)cc1|26|449.556|6.492300000000002|62.73|5|2|0.0625|4|3|3|26|0|0.4457367608304411|0.9249563915340442|2.3352391838788336|-0.9233014894054654|0|0|False|1|1
34954|N-[4-amino-6-(trichloromethyl)-1,3,5-triazin-2-yl]propanamide|CCC(=O)Nc1nc(N)nc(C(Cl)(Cl)Cl)n1|16|284.534|1.6289999999999998|93.79|5|2|0.4285714285714285|2|1|1|16|0|0.8050347392722711|0.4501518337922868|2.771048475348332|-1.3707762898026434|1|0|False|1|1
34955|N,N-dibutyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCCCN(CCCC)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|23|443.033|5.931600000000004|41.91|4|0|0.7692307692307693|7|1|1|23|0|0.4903932113186169|0.4476968744803114|3.1041924841970365|-0.5785702334429|0|0|False|1|1
34956|N,N-bis(2-methylpropyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CC(C)CN(CC(C)C)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|23|443.033|5.643400000000003|41.91|4|0|0.7692307692307693|5|1|1|23|0|0.5528254223915312|0.4453729013243814|3.260017999831721|-0.577353802572313|0|0|False|1|1
34957|N-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|ClC(Cl)(Cl)c1nc(Nc2ccccc2)nc(C(Cl)(Cl)Cl)n1|21|406.915|5.268600000000001|50.7|4|1|0.1818181818181818|2|2|2|21|0|0.6901306478287966|0.6623718000712884|2.7367869402702265|-0.8378039076400047|0|0|False|1|1
34958|N-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|Clc1ccccc1Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|22|441.36|5.922|50.7|4|1|0.1818181818181818|2|2|2|22|0|0.5880016562977494|0.6734532536323701|2.830222183783889|-1.1056151508517316|0|0|False|1|1
34959|N-(3-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|Clc1cccc(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1|22|441.36|5.922000000000001|50.7|4|1|0.1818181818181818|2|2|2|22|0|0.5880016562977493|0.6734532536323701|2.835427398907747|-1.1553698326879591|0|0|False|1|1
34960|N-(2,5-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|Clc1ccc(Cl)c(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1|23|475.805|6.575399999999999|50.7|4|1|0.1818181818181818|2|2|2|23|0|0.4987220491285862|0.6772668595023654|2.9050961411957754|-1.2141157514897|0|0|False|1|1
34961|N-(3,4-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|Clc1ccc(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl|23|475.80500000000006|6.5754|50.7|4|1|0.1818181818181818|2|2|2|23|0|0.4987220491285858|0.6772668595023654|2.866433593906999|-1.141885711571874|0|0|False|1|1
34962|4,6-bis(trichloromethyl)-N-(2,4,5-trichlorophenyl)-1,3,5-triazin-2-amine|Clc1cc(Cl)c(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl|24|510.25|7.2288|50.7|4|1|0.1818181818181818|2|2|2|24|0|0.3423588799278769|0.6721533106200555|3.012826210583425|-0.9714330360304207|0|0|False|1|1
34963|N-(2,3,4,5,6-pentachlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|Clc1c(Cl)c(Cl)c(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Cl)c1Cl|26|579.14|8.535599999999999|50.7|4|1|0.1818181818181818|2|2|2|26|0|0.2203132268039058|0.6349130486091283|3.306850614352668|-0.4642539361419308|0|0|False|1|1
34964|N-(3-bromophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|ClC(Cl)(Cl)c1nc(Nc2cccc(Br)c2)nc(C(Cl)(Cl)Cl)n1|22|485.8110000000001|6.031100000000001|50.7|4|1|0.1818181818181818|2|2|2|22|0|0.5276313475232681|0.6809281612334623|2.898105886521828|-1.0377517987065954|0|0|False|1|1
34965|N-(4-bromophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|ClC(Cl)(Cl)c1nc(Nc2ccc(Br)cc2)nc(C(Cl)(Cl)Cl)n1|22|485.8110000000001|6.031100000000001|50.7|4|1|0.1818181818181818|2|2|2|22|0|0.5276313475232681|0.6809281612334623|2.837121792649599|-0.9303588834235046|0|0|False|1|1
34966|N-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|Cc1ccccc1Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|22|420.94200000000006|5.577020000000001|50.7|4|1|0.25|2|2|2|22|0|0.644359085683633|0.6676341625175202|2.7992865905635487|-1.0252820594994954|0|0|False|1|1
34967|N-(3-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|Cc1cccc(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1|22|420.94200000000006|5.577020000000001|50.7|4|1|0.25|2|2|2|22|0|0.644359085683633|0.6676341625175202|2.8168500846965348|-1.0988254884978592|0|0|False|1|1
34968|N-(4-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|Cc1ccc(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|22|420.94200000000006|5.577020000000001|50.7|4|1|0.25|2|2|2|22|0|0.644359085683633|0.6676341625175202|2.757616707903836|-0.9264227061847682|0|0|False|1|1
34969|N-(2-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|COc1ccccc1Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|23|436.941|5.2772000000000014|59.93|5|1|0.25|3|2|2|23|0|0.6633065253536448|0.7821065289415732|2.7698648350085726|-0.7891403911347217|0|0|False|1|1
34970|N-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|COc1ccc(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|23|436.941|5.2772000000000014|59.93|5|1|0.25|3|2|2|23|0|0.6633065253536448|0.7821065289415732|2.717615703494925|-0.777145837413126|0|0|False|1|1
34971|N-(2-ethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CCOc1ccccc1Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|24|450.968|5.667300000000002|59.93|5|1|0.3076923076923077|4|2|2|24|0|0.6081249252876335|0.8284219442244756|2.792464756652741|-1.0195800808409834|0|0|False|1|1
34972|N-(4-nitrophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|O=[N+]([O-])c1ccc(Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|24|451.912|5.176800000000001|93.84|6|1|0.1818181818181818|3|2|2|24|0|0.3924294524802369|0.7422695644549351|2.856717900143863|-1.16162781546725|0|0|False|1|1
34973|N-methyl-N-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|CN(c1ccccc1)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|22|420.942|5.292900000000001|41.91|4|0|0.25|2|2|2|22|0|0.6185849967113797|0.533671104485662|2.9751914145531195|-0.6454093467269953|0|0|False|1|1
34974|N-naphthalen-1-yl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|ClC(Cl)(Cl)c1nc(Nc2cccc3ccccc23)nc(C(Cl)(Cl)Cl)n1|25|456.9750000000001|6.421800000000002|50.7|4|1|0.1333333333333333|2|3|3|25|0|0.4517354418560761|0.742374517377141|2.726955584002729|-0.7933592508546158|0|0|False|1|1
34975|N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine|ClC(Cl)(Cl)c1nc(Nc2nccs2)nc(C(Cl)(Cl)Cl)n1|20|413.9320000000001|4.7251|63.59|6|1|0.25|2|2|2|20|0|0.7211276534695702|0.6755901837452012|3.2509542569299|-1.309463153020405|1|0|False|1|1
34976|N-pyridin-2-yl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine|ClC(Cl)(Cl)c1nc(Nc2ccccn2)nc(C(Cl)(Cl)Cl)n1|21|407.9030000000001|4.663600000000001|63.59|5|1|0.2|2|2|2|21|0|0.7330647083439836|0.7198040726421301|2.993927021241886|-1.0056448647206235|1|0|False|1|1
34977|N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|25|485.007|4.634220000000002|84.84|5|1|0.25|3|2|2|25|0|0.6416192775518637|0.809200582838453|2.81932466275007|-1.1215750616985525|1|0|False|1|1
34978|N'-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-4-methylbenzenesulfonohydrazide|Cc1ccc(S(=O)(=O)NNc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1|26|500.0220000000001|4.138820000000002|96.87|6|2|0.25|4|2|2|26|0|0.4845122173182906|0.7944664430842157|3.002767951002122|-1.1667336767596463|0|0|False|1|1
34979|4,6-bis(trichloromethyl)-N-(trichloromethylsulfanyl)-1,3,5-triazin-2-amine|ClC(Cl)(Cl)SNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|20|480.246|5.9128|50.7|5|1|0.5|2|1|1|20|0|0.4214333900115535|0.4997370097536729|3.969257876839401|-0.363100213278395|0|0|False|1|1
34980|N-butyl-4,6-bis(trichloromethyl)-N-(trichloromethylsulfanyl)-1,3,5-triazin-2-amine|CCCCN(SC(Cl)(Cl)Cl)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|24|536.3539999999999|7.107400000000001|41.91|5|0|0.7|5|1|1|24|0|0.2966179935505209|0.4580909037863052|3.856067543444112|-0.3441399812074041|0|0|False|1|1
34981|N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]acetamide|CC(=O)Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|372.854|3.4834000000000005|67.77000000000001|4|1|0.4285714285714285|1|1|1|18|0|0.7661379142915596|0.4483641775372219|3.1372124159584693|-0.7141445778659777|1|0|False|1|1
34982|N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]propanamide|CCC(=O)Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|386.8809999999999|3.873500000000001|67.77000000000001|4|1|0.5|2|1|1|19|0|0.783156373488168|0.4876379319182349|3.105040466287469|-0.9333064296900314|1|0|False|1|1
34983|4-(dibromomethyl)-6-methyl-1,3,5-triazin-2-amine|Cc1nc(N)nc(C(Br)Br)n1|11|281.939|1.55062|64.69|4|1|0.4|1|1|1|11|0|0.7935599256691802|0.3986796627567521|3.2702730153423225|-0.8735950180977635|1|0|False|1|1
34984|4,6-bis(dibromomethyl)-1,3,5-triazin-2-amine|Nc1nc(C(Br)Br)nc(C(Br)Br)n1|13|439.731|3.0306|64.69|4|1|0.4|2|1|1|13|0|0.7195715571577495|0.4985991345043259|3.769788618787105|-0.4546948448370461|1|0|False|1|1
34985|N-tert-butyl-4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|Cc1nc(NC(C)(C)C)nc(C(Cl)(Cl)Cl)n1|16|283.59|3.2171200000000013|50.7|4|1|0.6666666666666666|1|1|1|16|0|0.8041265742515686|0.3886094185674127|2.9921011957986146|-1.0951112506454186|1|0|False|1|1
34986|4-methyl-N-octan-3-yl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCC(CC)Nc1nc(C)nc(C(Cl)(Cl)Cl)n1|20|339.69800000000004|4.777520000000004|50.7|4|1|0.7692307692307693|7|1|1|20|2|0.5736011089644539|0.5216438381457669|3.249239379131309|-0.34550113043677|1|0|False|1|1
34987|4-methyl-6-(trichloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine|Cc1nc(NC(C)(C)CC(C)(C)C)nc(C(Cl)(Cl)Cl)n1|20|339.6979999999999|4.6334200000000045|50.7|4|1|0.7692307692307693|3|1|1|20|0|0.8154428085168212|0.4797824915773402|3.0467130804593108|-1.131183618275485|1|0|False|1|1
34988|4-methyl-N,N-dipropyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCN(CCC)c1nc(C)nc(C(Cl)(Cl)Cl)n1|18|311.64399999999995|3.6331200000000026|41.91|4|0|0.7272727272727273|5|1|1|18|0|0.7787045672160929|0.4016243858158463|2.905419272145762|-1.0619565686512609|1|0|False|1|1
34989|N,N-dibutyl-4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCN(CCCC)c1nc(C)nc(C(Cl)(Cl)Cl)n1|20|339.6979999999999|4.413320000000004|41.91|4|0|0.7692307692307693|7|1|1|20|0|0.6898639920141294|0.4166246429433703|2.815244000519643|-0.9366396377854348|1|0|False|1|1
34990|4-methyl-N-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|Cc1nc(Nc2ccccc2)nc(C(Cl)(Cl)Cl)n1|18|303.58|3.750320000000001|50.7|4|1|0.1818181818181818|2|2|2|18|0|0.8584838988910868|0.603615465553263|2.3838849644534523|-1.2950958218191055|1|0|False|1|1
34991|3-[2-cyanoethyl-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]propanenitrile|Cc1nc(N(CCC#N)CCC#N)nc(C(Cl)(Cl)Cl)n1|20|333.61|2.640480000000001|89.49|6|0|0.5454545454545454|5|1|1|20|0|0.7694497710125953|0.4370119543153673|3.2234798979555404|-1.1030393837885852|1|0|False|1|1
34992|N-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]formamide|Cc1nc(NC=O)nc(C(Cl)(Cl)Cl)n1|14|255.492|1.57502|67.77000000000001|4|1|0.3333333333333333|2|1|1|14|0|0.643337482905343|0.4186895247248076|3.227029442240994|-0.7256700211089713|1|0|False|1|1
34993|N-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]acetamide|CC(=O)Nc1nc(C)nc(C(Cl)(Cl)Cl)n1|15|269.519|1.96512|67.77000000000001|4|1|0.4285714285714285|1|1|1|15|0|0.7915094237577969|0.3986060701214931|2.7985970241293607|-1.2415134979287736|1|0|False|1|1
34994|N-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]propanamide|CCC(=O)Nc1nc(C)nc(C(Cl)(Cl)Cl)n1|16|283.546|2.35522|67.77000000000001|4|1|0.5|2|1|1|16|0|0.8460953147758036|0.4369896876589464|2.773748475348333|-1.4688076394659122|1|0|False|1|1
34995|2-methyl-N-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]propanamide|Cc1nc(NC(=O)C(C)C)nc(C(Cl)(Cl)Cl)n1|17|297.573|2.6012200000000005|67.77000000000001|4|1|0.5555555555555556|2|1|1|17|0|0.8520533352965862|0.4449115458304035|2.766955043379017|-1.2167905715116527|1|0|False|1|1
34996|4-(dichloromethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(C(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|14|296.372|2.7566999999999995|64.69|4|1|0.4|1|1|1|14|0|0.8093287374067939|0.411768298657848|3.428657508769062|-0.6467095872900429|1|0|False|1|1
34997|N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]hydroxylamine|ONc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|16|346.816|3.3260999999999994|70.93|5|2|0.4|1|1|1|16|0|0.602610765826204|0.4613256382781023|3.538186749269533|-0.1233998892608062|1|0|False|1|1
34998|4,6-bis(trichloromethyl)-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine|CC(C)(C)CC(C)(C)Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|23|443.0330000000001|6.151700000000004|50.7|4|1|0.7692307692307693|3|1|1|23|0|0.5699091109207609|0.5148554920379774|3.323693353875691|-0.7328509694854651|0|0|False|1|1
34999|4-methyl-6-(trichloromethyl)-N-(trichloromethylsulfanyl)-1,3,5-triazin-2-amine|Cc1nc(NSC(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|376.911|4.39452|50.7|5|1|0.5|2|1|1|17|0|0.6122105780873921|0.4754976483317485|3.781242455966431|-0.7635204116395116|1|0|False|1|1
35000|4-(chloromethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(CCl)nc(C(Cl)(Cl)Cl)n1|13|261.927|2.0193|64.69|4|1|0.4|1|1|1|13|0|0.7859839711544017|0.3932846023066996|3.1768270803255687|-0.9582786103978154|1|0|False|1|1
35001|4-chloro-N'-(4,6-dichloro-1,3,5-triazin-2-yl)benzenesulfonohydrazide|O=S(=O)(NNc1nc(Cl)nc(Cl)n1)c1ccc(Cl)cc1|20|354.606|2.1372|96.87|6|2|0.0|4|2|2|20|0|0.8165261501313822|0.7292637839812968|2.3748391520347933|-1.566300767971735|1|0|False|1|1
35002|N'-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methylbenzenesulfonohydrazide|Cc1ccc(S(=O)(=O)NNc2nc(Cl)nc(Cl)n2)cc1|20|334.18800000000005|1.7922199999999997|96.87|6|2|0.1|4|2|2|20|0|0.8277089938828118|0.7115882737038787|2.357078312873956|-1.538854251597625|1|0|False|1|1
35003|4,6-dibromo-N-ethyl-1,3,5-triazin-2-amine|CCNc1nc(Br)nc(Br)n1|11|281.939|1.8284|50.7|4|1|0.4|2|1|1|11|0|0.8986156058876945|0.4098016815477371|3.268854182451076|-0.8242028722877|1|0|False|1|1
35004|4,6-dibromo-N-phenyl-1,3,5-triazin-2-amine|Brc1nc(Br)nc(Nc2ccccc2)n1|15|329.983|3.140200000000001|50.7|4|1|0.0|2|2|2|15|0|0.9191990932100346|0.6181738963514285|2.5289120096804822|-1.0837133600544733|1|0|False|1|1
35005|4,6-dibromo-N-(4-chlorophenyl)-1,3,5-triazin-2-amine|Clc1ccc(Nc2nc(Br)nc(Br)n2)cc1|16|364.428|3.793600000000001|50.7|4|1|0.0|2|2|2|16|0|0.8807982269931187|0.6404201635632131|2.5687730907329485|-1.3651630657178186|1|0|False|1|1
35006|4-chloro-N-hexyl-6-methoxy-1,3,5-triazin-2-amine|CCCCCCNc1nc(Cl)nc(OC)n1|16|244.726|2.5258000000000003|59.93000000000001|5|1|0.7|7|1|1|16|0|0.7472120186275268|0.5025540068891456|2.2298715522714083|-0.9642962607402752|1|0|False|1|1
35007|4-chloro-6-methoxy-N-phenyl-1,3,5-triazin-2-amine|COc1nc(Cl)nc(Nc2ccccc2)n1|16|236.6620000000001|2.2772|59.93000000000001|5|1|0.1|3|2|2|16|0|0.8860301358575441|0.6452628756222538|1.9702451308667257|-1.4344249588392248|1|0|False|1|1
35008|4-chloro-N-ethyl-6-(2-methylpropoxy)-1,3,5-triazin-2-amine|CCNc1nc(Cl)nc(OCC(C)C)n1|15|230.699|1.9916|59.93000000000001|5|1|0.6666666666666666|5|1|1|15|0|0.8384628188943691|0.4884891282069667|2.462812293287969|-1.1750690130622583|1|0|False|1|1
35009|4-fluoro-6-phenoxy-1,3,5-triazin-2-amine|Nc1nc(F)nc(Oc2ccccc2)n1|15|206.18000000000004|1.3852|73.92|5|1|0.0|2|2|2|15|0|0.8030308990668649|0.584265748314732|2.291054406818228|-1.05842921646952|1|0|False|1|1
35010|4-chloro-6-phenoxy-1,3,5-triazin-2-amine|Nc1nc(Cl)nc(Oc2ccccc2)n1|15|222.635|1.8994999999999995|73.92|5|1|0.0|2|2|2|15|0|0.8401504084009386|0.599435462388924|2.099098413973863|-1.0722285388271864|1|0|False|1|1
35011|4-chloro-N-ethyl-6-phenoxy-1,3,5-triazin-2-amine|CCNc1nc(Cl)nc(Oc2ccccc2)n1|17|250.689|2.7491000000000003|59.93000000000001|5|1|0.1818181818181818|4|2|2|17|0|0.9041660388007547|0.6941953440813124|2.108599391887653|-1.2899169882966823|1|0|False|1|1
35012|4-bromo-6-phenoxy-1,3,5-triazin-2-amine|Nc1nc(Br)nc(Oc2ccccc2)n1|15|267.086|2.0085999999999995|73.92|5|1|0.0|2|2|2|15|0|0.9003319235544819|0.6293395031688751|2.4010154086071367|-0.9299915502219864|1|0|False|1|1
35014|4-chloro-N-ethyl-6-methylsulfanyl-1,3,5-triazin-2-amine|CCNc1nc(Cl)nc(SC)n1|12|204.686|1.6786999999999996|50.7|5|1|0.5|3|1|1|12|0|0.759727705838455|0.4222997238881527|2.571443659309935|-1.7463451119077|1|0|False|1|1
35015|4-chloro-6-methylsulfanyl-N-phenyl-1,3,5-triazin-2-amine|CSc1nc(Cl)nc(Nc2ccccc2)n1|16|252.73000000000005|2.990500000000001|50.7|5|1|0.1|3|2|2|16|0|0.851426397468207|0.6376346094552657|2.0922297462513413|-1.7559595508440375|1|0|False|1|1
35016|4-chloro-6-phenylsulfanyl-1,3,5-triazin-2-amine|Nc1nc(Cl)nc(Sc2ccccc2)n1|15|238.70300000000003|2.2584|64.69|5|1|0.0|2|2|2|15|0|0.8695299098857057|0.6058872823537544|2.2520404533298564|-1.3148864223617196|1|0|False|1|1
35018|N-butyl-4,6-dimethoxy-1,3,5-triazin-2-amine|CCCCNc1nc(OC)nc(OC)n1|15|212.253|1.1007999999999998|69.16000000000001|6|1|0.6666666666666666|6|1|1|15|0|0.7119995325030595|0.4534451271091389|2.311425426496225|-1.07161876446978|1|0|False|1|1
35019|N-benzyl-4,6-dimethoxy-1,3,5-triazin-2-amine|COc1nc(NCc2ccccc2)nc(OC)n1|18|246.27|1.5009|69.16|6|1|0.25|5|2|2|18|0|0.8618105262334057|0.6634503675432399|2.039492349068839|-1.0750419263694944|1|0|False|1|1
35020|4,6-dimethoxy-N-phenyl-1,3,5-triazin-2-amine|COc1nc(Nc2ccccc2)nc(OC)n1|17|232.243|1.6324|69.16|6|1|0.1818181818181818|4|2|2|17|0|0.8636102737657559|0.6393779589901655|2.0217359695956585|-1.2085152951568765|1|0|False|1|1
35021|N-(4-bromophenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine|COc1nc(Nc2ccc(Br)cc2)nc(OC)n1|18|311.13900000000007|2.3949|69.16|6|1|0.1818181818181818|4|2|2|18|0|0.934837531924686|0.7034895389926779|2.1556154259919147|-1.3010429662524383|1|0|False|1|1
35022|4,6-dimethoxy-N-(4-nitrophenyl)-1,3,5-triazin-2-amine|COc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC)n1|20|277.24|1.5405999999999995|112.3|8|1|0.1818181818181818|5|2|2|20|0|0.6464437934937761|0.5094175158885187|2.217930355830997|-1.54149727642204|1|0|False|1|1
35023|4,6-dimethoxy-N-methyl-N-phenyl-1,3,5-triazin-2-amine|COc1nc(OC)nc(N(C)c2ccccc2)n1|18|246.27|1.6566999999999998|60.370000000000005|6|0|0.25|4|2|2|18|0|0.8172123630913197|0.5345521352397471|2.3161466477113724|-0.9700486845038276|1|0|False|1|1
35024|4,6-diethoxy-N-ethyl-1,3,5-triazin-2-amine|CCNc1nc(OCC)nc(OCC)n1|15|212.253|1.1007999999999998|69.16000000000001|6|1|0.6666666666666666|6|1|1|15|0|0.7611220771018922|0.4534451271091389|2.399744107814905|-1.0888379080065134|1|0|False|1|1
35025|4,6-diethoxy-N-phenyl-1,3,5-triazin-2-amine|CCOc1nc(Nc2ccccc2)nc(OCC)n1|19|260.297|2.4126000000000003|69.16|6|1|0.3076923076923077|6|2|2|19|0|0.859758332036882|0.689161477310726|2.0794769155524904|-1.2511992615267318|1|0|False|1|1
35026|N-(2-chlorophenyl)-4,6-diethoxy-1,3,5-triazin-2-amine|CCOc1nc(Nc2ccccc2Cl)nc(OCC)n1|20|294.7420000000001|3.0660000000000016|69.16|6|1|0.3076923076923077|6|2|2|20|0|0.8827884739896803|0.7194838641344757|2.1956072933671464|-1.574121836872845|1|0|False|1|1
35027|4,6-dipropoxy-1,3,5-triazin-2-amine|CCCOc1nc(N)nc(OCCC)n1|15|212.253|1.0314|83.15|6|1|0.6666666666666666|6|1|1|15|0|0.7578682399723835|0.4537109503234122|2.439251800122598|-0.7356468484414267|1|0|False|1|1
35028|4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine|C=CCOc1nc(N)nc(OCC=C)n1|15|208.221|0.5834|83.15|6|1|0.2222222222222222|6|1|1|15|0|0.6884373540360548|0.4473135912920184|2.9005858660566624|-0.5438977053485734|1|0|False|1|1
35029|N-ethyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine|C=CCOc1nc(NCC)nc(OCC=C)n1|17|236.275|1.4329999999999998|69.16|6|1|0.3636363636363636|8|1|1|17|0|0.6885483912277692|0.4516380207889279|2.820545427994404|-0.8056065241991001|1|0|False|1|1
35030|4,6-di(propan-2-yloxy)-1,3,5-triazin-2-amine|CC(C)Oc1nc(N)nc(OC(C)C)n1|15|212.253|1.0282|83.15|6|1|0.6666666666666666|4|1|1|15|0|0.8020519780936279|0.4389800952207823|2.5945815803423784|-0.63757437563006|1|0|False|1|1
35031|4,6-bis(2-chlorophenoxy)-1,3,5-triazin-2-amine|Nc1nc(Oc2ccccc2Cl)nc(Oc2ccccc2Cl)n1|23|349.177|4.345200000000002|83.15|6|1|0.0|4|3|3|23|0|0.7541404879472461|0.8142053351776436|2.2456712415053026|-0.8240568732848041|1|0|False|1|1
35032|4,6-bis(2-chlorophenoxy)-N-phenyl-1,3,5-triazin-2-amine|Clc1ccccc1Oc1nc(Nc2ccccc2)nc(Oc2ccccc2Cl)n1|29|425.27500000000015|6.506600000000002|69.16|6|1|0.0|6|4|4|29|0|0.3800371803863821|0.7832240036431752|2.191783292561949|-1.0491516297077863|0|1|False|1|1
35033|4,6-bis(4-chlorophenoxy)-1,3,5-triazin-2-amine|Nc1nc(Oc2ccc(Cl)cc2)nc(Oc2ccc(Cl)cc2)n1|23|349.177|4.345200000000001|83.15|6|1|0.0|4|3|3|23|0|0.7541404879472461|0.8142053351776436|2.136739772973833|-0.8012950988536869|1|0|False|1|1
35034|4,6-bis(4-chlorophenoxy)-N-phenyl-1,3,5-triazin-2-amine|Clc1ccc(Oc2nc(Nc3ccccc3)nc(Oc3ccc(Cl)cc3)n2)cc1|29|425.27500000000015|6.506600000000004|69.16|6|1|0.0|6|4|4|29|0|0.380037180386382|0.7832240036431752|2.1072012111139866|-1.0650939367676242|0|1|False|1|1
35037|N-[4-acetamido-6-(trichloromethyl)-1,3,5-triazin-2-yl]acetamide|CC(=O)Nc1nc(NC(C)=O)nc(C(Cl)(Cl)Cl)n1|18|312.54400000000004|1.6150999999999995|96.87|5|2|0.375|2|1|1|18|0|0.8087452783682461|0.4612973781590596|2.728515262325793|-0.8144249958429219|1|0|False|1|1
35038|N-[4-[acetyl(ethyl)amino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N-ethylacetamide|CCN(C(C)=O)c1nc(N(CC)C(C)=O)nc(C(Cl)(Cl)Cl)n1|22|368.6519999999999|2.4439|79.29|5|0|0.5833333333333334|4|1|1|22|0|0.762677613938197|0.4742933978461122|3.2022634381584165|-0.8085734158527998|1|0|False|1|1
35041|6-(bromomethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine|Nc1nc(CBr)nc(Nc2ccccc2)n1|16|280.129|2.0923|76.72|5|2|0.1|3|2|2|16|0|0.8417584622615331|0.6997697339731644|2.2579742278566943|-1.5994164064150502|1|0|False|1|1
35042|6-(bromomethyl)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(CBr)nc(NCC)n1|14|260.13899999999995|1.6301|62.73|5|2|0.625|5|1|1|14|0|0.7876902070278231|0.5112548206447306|2.7732001123193566|-0.9799447267221928|1|0|False|1|1
35043|6-(dibromomethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(C(Br)Br)n1|11|282.927|0.8244|90.71|5|2|0.25|1|1|1|11|0|0.7445868951930205|0.4132432462084654|3.1699791161380784|-0.6680946244919636|1|0|False|1|1
35044|6-(dibromomethyl)-2-N-ethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(N)nc(C(Br)Br)n1|13|310.98100000000005|1.6739999999999997|76.72|5|2|0.5|3|1|1|13|0|0.8306012849693534|0.5081120501609411|3.0631250247341013|-1.1366164358524922|1|0|False|1|1
35045|6-(dibromomethyl)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(C(Br)Br)n1|15|339.035|2.523600000000001|62.73|5|2|0.625|5|1|1|15|0|0.8076108097495637|0.5625391222853084|3.008026552199789|-0.7411096595951798|1|0|False|1|1
35046|2-N-ethyl-6-(tribromomethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(N)nc(C(Br)(Br)Br)n1|14|389.877|2.1806|76.72|5|2|0.5|2|1|1|14|0|0.758034730256176|0.509822179560502|3.1411196709312224|-0.9434066793511998|1|0|False|1|1
35047|2-N-phenyl-6-(tribromomethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(Nc2ccccc2)nc(C(Br)(Br)Br)n1|18|437.921|3.492400000000001|76.72|5|2|0.1|2|2|2|18|0|0.7031396432483894|0.7501985328581924|2.5769751182996057|-1.1331756842538443|1|0|False|1|1
35048|2-N,4-N-diphenyl-6-(tribromomethyl)-1,3,5-triazine-2,4-diamine|BrC(Br)(Br)c1nc(Nc2ccccc2)nc(Nc2ccccc2)n1|24|514.0190000000001|5.653800000000003|62.73|5|2|0.0625|4|3|3|24|0|0.4411154097188109|0.9360959333850272|2.3707973524850026|-0.7501088069759375|0|0|False|1|1
35049|6-(iodomethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(CI)n1|10|251.031|-0.029|90.71|5|2|0.25|1|1|1|10|0|0.5398968158848189|0.3922133169434425|3.074310392316539|-0.9735886632953598|1|0|False|1|1
35050|2-N,4-N-diethyl-6-(iodomethyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(CI)nc(NCC)n1|14|307.139|1.6702|62.73|5|2|0.625|5|1|1|14|0|0.6398847278085099|0.5388179507795676|2.910884135987996|-0.9583861178017642|1|0|False|1|1
35051|6-(diiodomethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(C(I)I)n1|11|376.927|0.9046|90.71|5|2|0.25|1|1|1|11|0|0.5611212194688793|0.4549888940056734|3.447341450355585|-0.7610144303343271|1|0|False|1|1
35052|6-(diiodomethyl)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(C(I)I)n1|15|433.035|2.603800000000001|62.73|5|2|0.625|5|1|1|15|0|0.5527828888864126|0.6051375608199816|3.2042096666463173|-0.8092508505462466|1|0|False|1|1
35053|6-ethyl-2-N-phenyl-1,3,5-triazine-2,4-diamine|CCc1nc(N)nc(Nc2ccccc2)n1|16|215.26000000000005|1.7597999999999998|76.72|5|2|0.1818181818181818|3|2|2|16|0|0.81537243321199|0.6501276949162492|1.9588581743449875|-1.846928346518788|1|0|False|1|1
35056|6-(1,1-dichloroethyl)-1,3,5-triazine-2,4-diamine|CC(Cl)(Cl)c1nc(N)nc(N)n1|12|208.052|0.6863000000000001|90.71|5|2|0.4|1|1|1|12|0|0.6620335322735408|0.3808716252536478|3.0664065738147865|-0.5961306038261166|1|0|False|1|1
35057|6-(1,2-dichloroethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(C(Cl)CCl)n1|12|208.052|0.5547|90.71|5|2|0.4|2|1|1|12|2|0.692327530738856|0.4077165493501377|3.619538863096426|-0.6495369610866332|1|0|False|1|1
35058|6-(1,1,2-trichloroethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(C(Cl)(Cl)CCl)n1|13|242.497|0.9052|90.71|5|2|0.4|2|1|1|13|0|0.7522054839101084|0.4257212187530831|3.41630445589118|-0.5941856357822769|1|0|False|1|1
35059|6-(1,1,2,2-tetrachloroethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(C(Cl)(Cl)C(Cl)Cl)n1|14|276.94200000000006|1.4701|90.71|5|2|0.4|2|1|1|14|0|0.7985408598861434|0.4469580123609371|3.486961354922908|-0.4711110446813999|1|0|False|1|1
35060|6-(1,1,2,2,2-pentachloroethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(C(Cl)(Cl)C(Cl)(Cl)Cl)n1|15|311.387|2.0366|90.71|5|2|0.4|1|1|1|15|0|0.7744989294689663|0.4360189909521865|3.3947169244719326|-0.5229097872997733|1|0|False|1|1
35061|6-(1,2-dibromoethyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(C(Br)CBr)n1|12|296.954|0.8669|90.71|5|2|0.4|2|1|1|12|2|0.7902922088695169|0.4509153264481261|3.6982715554041192|-0.5061381491447167|1|0|False|1|1
35062|2-N-phenyl-6-propyl-1,3,5-triazine-2,4-diamine|CCCc1nc(N)nc(Nc2ccccc2)n1|17|229.28700000000003|2.1499|76.72|5|2|0.25|4|2|2|17|0|0.8395976365718733|0.6996886942364099|1.9762753730493472|-1.6779877613288|1|0|False|1|1
35063|6-(1,1,2-trichloropropyl)-1,3,5-triazine-2,4-diamine|CC(Cl)C(Cl)(Cl)c1nc(N)nc(N)n1|14|256.524|1.2937|90.71|5|2|0.5|2|1|1|14|2|0.778271874096603|0.4358288860753079|3.834202887380728|-0.3975683895082071|1|0|False|1|1
35066|2-N,4-N-diethyl-6-isothiocyanato-1,3,5-triazine-2,4-diamine|CCNc1nc(N=C=S)nc(NCC)n1|15|224.293|1.4694999999999998|75.09|7|2|0.5|5|1|1|15|0|0.5824346178807507|0.4147777165117529|3.1365507012214984|-0.8423569008124466|1|0|False|1|1
35067|6-isothiocyanato-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CC(C)Nc1nc(N=C=S)nc(NC(C)C)n1|17|252.347|2.2465|75.09|7|2|0.6|5|1|1|17|0|0.6181136750750494|0.4328802131980604|3.1628572172920606|-0.6929508590567116|1|0|False|1|1
35068|4,6-dianilino-1,3,5-triazine-2-carbonitrile|N#Cc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1|22|288.314|3.230480000000001|86.52|6|2|0.0|4|3|3|22|0|0.7661242794147458|0.7704054352682423|2.085652824642379|-1.0064586695932771|1|0|False|1|1
35071|2-N-(2-chlorophenyl)-1,3,5-triazine-2,4,6-triamine|Nc1nc(N)nc(Nc2ccccc2Cl)n1|16|236.66600000000005|1.4329999999999996|102.74|6|3|0.0|2|2|2|16|0|0.7290166366762328|0.501485990207734|2.051056167656024|-1.74829849365655|1|0|False|1|1
35072|2-N-(4-chlorophenyl)-1,3,5-triazine-2,4,6-triamine|Nc1nc(N)nc(Nc2ccc(Cl)cc2)n1|16|236.66600000000005|1.4329999999999994|102.74|6|3|0.0|2|2|2|16|0|0.7290166366762328|0.501485990207734|1.9775700138098704|-1.6156271112952378|1|0|False|1|1
35073|2-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine|Nc1nc(N)nc(Nc2ccc([N+](=O)[O-])cc2)n1|18|247.218|0.6877999999999995|145.88|8|3|0.0|3|2|2|18|0|0.5297756637847408|0.3766265766754905|2.125906195222683|-1.6971283689349836|1|0|False|1|1
35074|2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4,6-triamine|CN(c1ccccc1)c1nc(N)nc(N)n1|16|216.248|0.8038999999999998|93.95|6|2|0.1|2|2|2|16|0|0.7708364711206326|0.5438241937083936|2.237736167656024|-1.068090547642975|1|0|False|1|1
35075|2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine|C=CCNc1nc(N)nc(NCC=C)n1|15|206.253|0.6495999999999997|88.75|6|3|0.2222222222222222|6|1|1|15|0|0.5921035746197079|0.4078180289721826|2.8157023495731472|-0.9153190239629064|1|0|False|1|1
35076|4-N-(4-chlorophenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine|CC(C)Nc1nc(N)nc(Nc2ccc(Cl)cc2)n1|19|278.747|2.6711|88.75|6|3|0.25|4|2|2|19|0|0.7967038799364506|0.6233029271831212|2.122870714206666|-1.4838421883005792|1|0|False|1|1
35077|2-N,4-N-bis(4-chlorophenyl)-1,3,5-triazine-2,4,6-triamine|Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1|23|347.209|4.247800000000002|88.75|6|3|0.0|4|3|3|23|0|0.6538992329121194|0.7411551069793167|1.9555775352115976|-1.103418239136296|1|0|False|1|1
35078|4-N,6-N-diethyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine|CCNc1nc(NCC)nc(NC(C)C)n1|16|224.312|1.5555|74.76|6|3|0.7|6|1|1|16|0|0.68056007229899|0.4268822209266382|2.457778195628052|-0.7478908117521935|1|0|False|1|1
35079|2-N-(4-chlorophenyl)-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine|CCNc1nc(NCC)nc(Nc2ccc(Cl)cc2)n1|20|292.774|3.132200000000001|74.76|6|3|0.3076923076923077|6|2|2|20|0|0.7593793026237051|0.6617534384645267|2.147017009966337|-1.2773781008768952|1|0|False|1|1
35080|2-N,4-N,6-N-tris(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine|C=CCNc1nc(NCC=C)nc(NCC=C)n1|18|246.318|1.6652999999999998|74.76|6|3|0.25|9|1|1|18|0|0.5754334719926979|0.3755188314901717|2.922702134962448|-0.5682864939471056|1|0|False|1|1
35081|2-N,4-N-bis(4-chlorophenyl)-6-N-ethyl-1,3,5-triazine-2,4,6-triamine|CCNc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1|25|375.2630000000001|5.097400000000002|74.76|6|3|0.1176470588235294|6|3|3|25|0|0.5568361576668109|0.7917251560767208|2.057212774638181|-1.021902480701516|0|0|False|1|1
35082|2-N,4-N,6-N-trinaphthalen-1-yl-1,3,5-triazine-2,4,6-triamine|c1ccc2c(Nc3nc(Nc4cccc5ccccc45)nc(Nc4cccc5ccccc45)n3)cccc2c1|39|504.5970000000002|8.562000000000001|74.76|6|3|0.0|6|7|7|39|0|0.2106138030139124|0.3619961199860141|1.9829414130854928|-0.4751585023588821|0|1|False|1|1
35083|N-[4,6-bis[(2-chloroacetyl)amino]-1,3,5-triazin-2-yl]-2-chloroacetamide|O=C(CCl)Nc1nc(NC(=O)CCl)nc(NC(=O)CCl)n1|21|355.56900000000013|0.4034999999999996|125.97|6|3|0.3333333333333333|6|1|1|21|0|0.634255905802471|0.4376093733702826|2.618055477058713|-0.770257251963181|1|0|False|1|1
35084|N-[4,6-bis[(2,2-dichloroacetyl)amino]-1,3,5-triazin-2-yl]-2,2-dichloroacetamide|O=C(Nc1nc(NC(=O)C(Cl)Cl)nc(NC(=O)C(Cl)Cl)n1)C(Cl)Cl|24|458.9040000000001|2.0981999999999994|125.97|6|3|0.3333333333333333|6|1|1|24|0|0.5602721500221567|0.4831734738599355|2.8621873575676577|-0.39713204212645|1|0|False|1|1
35085|N-[4,6-bis[(2,2,2-trichloroacetyl)amino]-1,3,5-triazin-2-yl]-2,2,2-trichloroacetamide|O=C(Nc1nc(NC(=O)C(Cl)(Cl)Cl)nc(NC(=O)C(Cl)(Cl)Cl)n1)C(Cl)(Cl)Cl|27|562.239|3.797699999999999|125.97|6|3|0.3333333333333333|3|1|1|27|0|0.4818508753806823|0.4441494619133603|3.0045073579067747|-0.5468417724080296|0|0|False|1|1
35086|N-(4-chlorophenyl)-1,3,5-triazin-2-amine|Clc1ccc(Nc2ncncn2)cc1|14|206.636|2.2686|50.7|4|1|0.0|2|2|2|14|0|0.8191657847631441|0.5387474043821919|2.01261642058895|-1.5083382726300076|1|0|False|1|1
35088|4-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1ncnc(C(Cl)(Cl)Cl)n1|11|213.455|1.2805|64.69|4|1|0.25|0|1|1|11|0|0.659501625508315|0.3536209346072033|3.1084639967746828|-0.7772396670579819|1|0|False|1|1
35090|4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine|Cc1nc(C)nc(Nc2ccccc2)n1|15|200.24500000000003|2.23204|50.7|4|1|0.1818181818181818|2|2|2|15|0|0.8072186808964056|0.5353439951841131|1.8820454622744|-1.3110969111873267|1|0|False|1|1
35092|4,6-bis(chloromethyl)-N-ethyl-1,3,5-triazin-2-amine|CCNc1nc(CCl)nc(CCl)n1|13|221.091|1.781|50.7|4|1|0.5714285714285714|4|1|1|13|0|0.7870294048891164|0.4372539715476182|2.947339750008826|-1.1065998097092844|1|0|False|1|1
35093|4,6-bis(chloromethyl)-N,N-dimethyl-1,3,5-triazin-2-amine|CN(C)c1nc(CCl)nc(CCl)n1|13|221.091|1.4151999999999998|41.91|4|0|0.5714285714285714|3|1|1|13|0|0.7234944629286887|0.3290895640467242|3.037137771986848|-1.1126956935639|1|0|False|1|1
35094|4,6-bis(chloromethyl)-N-phenyl-1,3,5-triazin-2-amine|ClCc1nc(CCl)nc(Nc2ccccc2)n1|17|269.13500000000005|3.0928000000000004|50.7|4|1|0.1818181818181818|4|2|2|17|0|0.8663475195073961|0.6603052016041453|2.412440522185925|-1.2764424429780057|1|0|False|1|1
35095|4,6-bis(chloromethyl)-N-(4-chlorophenyl)-1,3,5-triazin-2-amine|ClCc1nc(CCl)nc(Nc2ccc(Cl)cc2)n1|18|303.58000000000004|3.7462000000000018|50.7|4|1|0.1818181818181818|4|2|2|18|0|0.8740914042833677|0.6872618851930221|2.458175606987389|-1.4614683706190614|1|0|False|1|1
35096|4,6-bis(dichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(C(Cl)Cl)nc(C(Cl)Cl)n1|13|261.927|2.4062|64.69|4|1|0.4|2|1|1|13|0|0.8307931312679148|0.4245463766154637|3.510743369918328|-0.5253212704807384|1|0|False|1|1
35097|4,6-bis(dichloromethyl)-N-ethyl-1,3,5-triazin-2-amine|CCNc1nc(C(Cl)Cl)nc(C(Cl)Cl)n1|15|289.981|3.2558000000000007|50.7|4|1|0.5714285714285714|4|1|1|15|0|0.8646535571151271|0.4782682998764409|3.4062811957269936|-0.7378796547569798|1|0|False|1|1
35098|4,6-bis(dichloromethyl)-N,N-dimethyl-1,3,5-triazin-2-amine|CN(C)c1nc(C(Cl)Cl)nc(C(Cl)Cl)n1|15|289.981|2.890000000000001|41.91|4|0|0.5714285714285714|3|1|1|15|0|0.8026331844884995|0.361478423069446|3.4603189176204854|-0.75679751539818|1|0|False|1|1
35099|4,6-bis(dichloromethyl)-N-phenyl-1,3,5-triazin-2-amine|ClC(Cl)c1nc(Nc2ccccc2)nc(C(Cl)Cl)n1|19|338.02500000000003|4.567600000000001|50.7|4|1|0.1818181818181818|4|2|2|19|0|0.8301969388986346|0.7127878296035235|2.8230027896783625|-0.9609296645793208|1|0|False|1|1
35100|N-(4-chlorophenyl)-4,6-dimethyl-1,3,5-triazin-2-amine|Cc1nc(C)nc(Nc2ccc(Cl)cc2)n1|16|234.69000000000003|2.885440000000001|50.7|4|1|0.1818181818181818|2|2|2|16|0|0.8682424754533233|0.5582124969699174|1.9506561676560248|-1.578335144904869|1|0|False|1|1
35102|6-bromo-4-N-ethyl-2-N-propyl-1,3,5-triazine-2,4-diamine|CCCNc1nc(Br)nc(NCC)n1|14|260.13899999999995|1.8878|62.73|5|2|0.625|5|1|1|14|0|0.8459704603202813|0.5135632077720371|2.7342072129110733|-1.0269860686776928|1|0|False|1|1
35103|6-bromo-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine|C=CCNc1nc(Br)nc(NCC)n1|14|258.123|1.6637999999999995|62.73|5|2|0.375|5|1|1|14|0|0.7863135667147568|0.5104537289322948|3.0260450827335585|-0.9037568227676928|1|0|False|1|1
35104|6-bromo-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine|CCNc1nc(Br)nc(NC(C)C)n1|14|260.139|1.8862|62.73|5|2|0.625|4|1|1|14|0|0.8650435659295225|0.5011114092599718|2.85470892577311|-0.9212474724087212|1|0|False|1|1
35105|6-bromo-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CC(C)Nc1nc(Br)nc(NC(C)C)n1|15|274.166|2.2747|62.73|5|2|0.6666666666666666|4|1|1|15|0|0.8814829146395833|0.5117575499098033|2.878001964957763|-0.6118424195255402|1|0|False|1|1
35106|6-bromo-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(Br)nc(N(CC)CC)n1|15|274.166|1.9121|53.940000000000005|5|1|0.6666666666666666|5|1|1|15|0|0.8884902365793594|0.499945694485137|2.84918415069885|-1.3319677127474463|1|0|False|1|1
35109|6-methoxy-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine|COc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1|22|293.33000000000004|3.367400000000001|71.96000000000001|6|2|0.0625|5|3|3|22|0|0.7512020832798295|0.7974703272888077|1.8916703394352776|-0.9394802865398588|1|0|False|1|1
35110|6-ethoxy-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(OCC)n1|15|211.269|1.1339|71.96000000000001|6|2|0.6666666666666666|6|1|1|15|0|0.7346829418434164|0.4605260596017712|2.4079496023204|-1.0970916604205132|1|0|False|1|1
35111|6-ethoxy-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine|CCOc1nc(N(CC)CC)nc(N(CC)CC)n1|19|267.37699999999995|1.9627|54.38|6|0|0.7692307692307693|8|1|1|19|0|0.7174608295047717|0.3799962743589018|2.5774971683765884|-1.0474870135149317|1|0|False|1|1
35112|2-N,4-N-diethyl-6-propoxy-1,3,5-triazine-2,4-diamine|CCCOc1nc(NCC)nc(NCC)n1|16|225.296|1.5239999999999996|71.96000000000001|6|2|0.7|7|1|1|16|0|0.7327964541963032|0.4699441588437754|2.4145638599637174|-1.0355538124676686|1|0|False|1|1
35113|2-N,4-N-di(propan-2-yl)-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine|CC(C)Nc1nc(NC(C)C)nc(OC(C)C)n1|18|253.35|2.2994000000000003|71.96000000000001|6|2|0.75|6|1|1|18|0|0.8102008757338937|0.4913223579195926|2.568830810607299|-0.8151445197098388|1|0|False|1|1
35114|2-N,2-N,4-N,4-N-tetraethyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(OC(C)C)nc(N(CC)CC)n1|20|281.404|2.3512000000000004|54.38|6|0|0.7857142857142857|8|1|1|20|0|0.7288369903809957|0.3879729777364999|2.6436183594940026|-0.9422329068043098|1|0|False|1|1
35115|6-butoxy-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCCCOc1nc(NCC)nc(NCC)n1|17|239.323|1.9141|71.96000000000001|6|2|0.7272727272727273|8|1|1|17|0|0.6751734609471695|0.4643333201607943|2.3720338895328634|-0.8965089595652763|1|0|False|1|1
35116|2-N,4-N-diethyl-6-prop-2-enoxy-1,3,5-triazine-2,4-diamine|C=CCOc1nc(NCC)nc(NCC)n1|16|223.28|1.2999999999999998|71.96000000000001|6|2|0.5|7|1|1|16|0|0.6787862710938513|0.4668743347908506|2.629853090732947|-0.8636948248496688|1|0|False|1|1
35118|6-(2-ethoxyethoxy)-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(OCCOCC)n1|18|255.32199999999995|1.1505|81.19000000000001|7|2|0.7272727272727273|9|1|1|18|0|0.6404616847797748|0.3680426499202|2.4738136160371624|-1.212101491855872|1|0|False|1|1
35119|6-phenylmethoxy-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(OCc2ccccc2)n1|16|217.23200000000003|0.6149999999999992|99.94|6|2|0.1|3|2|2|16|0|0.7810393785070706|0.5792582181040723|2.0523468031075307|-0.7414175802632375|1|0|False|1|1
35120|6-phenoxy-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine|c1ccc(Nc2nc(Nc3ccccc3)nc(Oc3ccccc3)n2)cc1|27|355.40100000000007|5.151100000000003|71.96000000000001|6|2|0.0|6|4|4|27|0|0.4981921919091885|0.7611052162076059|1.9110236834909229|-0.9310636741795224|0|0|False|1|1
35121|6-(2-chlorophenoxy)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(Oc2ccccc2Cl)n1|16|237.65000000000003|1.4816999999999998|99.94|6|2|0.0|2|2|2|16|0|0.820674269867203|0.5579757423430883|2.219683859963716|-1.2217830407718435|1|0|False|1|1
35122|6-(4-chlorophenoxy)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(Oc2ccc(Cl)cc2)n1|16|237.65000000000003|1.4816999999999998|99.94|6|2|0.0|2|2|2|16|0|0.820674269867203|0.5579757423430883|2.13980078304064|-1.1890629900271128|1|0|False|1|1
35123|6-(4-nitrophenoxy)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(Oc2ccc([N+](=O)[O-])cc2)n1|18|248.20200000000003|0.7364999999999999|143.07999999999998|8|2|0.0|3|2|2|18|0|0.5972285822708664|0.4201742916619642|2.271913887530376|-1.3179602611410948|1|0|False|1|1
35124|2-N,2-N,4-N,4-N-tetraethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(SC)nc(N(CC)CC)n1|18|269.41799999999995|2.2859|45.150000000000006|6|0|0.75|7|1|1|18|0|0.7077140858774938|0.3780480133033806|2.687950119869466|-1.251189661866539|1|0|False|1|1
35126|2-N,4-N-diethyl-6-ethylsulfanyl-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(SCC)n1|15|227.337|1.8472|62.73|6|2|0.6666666666666666|6|1|1|15|0|0.7231245687028219|0.4676987381860208|2.5566968550676528|-1.5472498101511136|1|0|False|1|1
35129|6-benzylsulfanyl-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(SCc2ccccc2)n1|16|233.3|1.3283|90.71|6|2|0.1|3|2|2|16|0|0.7770511118086935|0.6076269503953243|2.039791953609201|-1.4888432830244254|1|0|False|1|1
35130|6-phenylsulfanyl-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(Sc2ccccc2)n1|15|219.273|1.1872|90.71|6|2|0.0|2|2|2|15|0|0.7879196847634512|0.5527928684990742|2.1980501134371906|-1.2422641126113865|1|0|False|1|1
35131|2-N,4-N-diphenyl-6-phenylsulfanyl-1,3,5-triazine-2,4-diamine|c1ccc(Nc2nc(Nc3ccccc3)nc(Sc3ccccc3)n2)cc1|27|371.4690000000001|5.510000000000003|62.73|6|2|0.0|6|4|4|27|0|0.4658780300442575|0.7600240456604933|2.013421974089212|-1.054065813767152|0|0|False|1|1
35132|2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile|CCNc1nc(NCC)nc(SCC#N)n1|16|238.32|1.35088|86.52|7|2|0.5555555555555556|6|1|1|16|0|0.7232202148143053|0.4212134033579002|2.789582321502179|-1.6790903313566066|1|0|False|1|1
35133|2-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile|CCNc1nc(NC(C)C)nc(SCC#N)n1|17|252.347|1.7393799999999997|86.52|7|2|0.6|6|1|1|17|0|0.7455268301724768|0.4307654874709546|2.819113063018952|-1.748828512607183|1|0|False|1|1
35146|2-(3-nitrophenyl)-1,3,5-triazine|O=[N+]([O-])c1cccc(-c2ncncn2)c1|15|202.173|1.4468|81.81|5|0|0.0|2|2|2|15|0|0.5432502723214396|0.4881375820316369|2.175664424707316|-1.7123791153319337|1|0|False|1|1
35147|2-methyl-4-(trichloromethyl)-1,3,5-triazine|Cc1ncnc(C(Cl)(Cl)Cl)n1|11|212.467|2.00672|38.67|3|0|0.4|0|1|1|11|0|0.6176161207770747|0.2297103907256573|3.108712272636751|-0.987229554613809|1|0|False|1|1
35148|2,4-dibenzyl-1,3,5-triazine|c1ccc(Cc2ncnc(Cc3ccccc3)n2)cc1|20|261.32800000000003|3.053200000000001|38.67|3|0|0.1176470588235294|4|3|3|20|0|0.7242154441245178|0.4852174647029584|1.9324419492375924|-0.4933632440341551|1|0|False|1|1
35149|2-methyl-4,6-bis(trifluoromethyl)-1,3,5-triazine|Cc1nc(C(F)(F)F)nc(C(F)(F)F)n1|15|231.099|2.21762|38.67|3|0|0.5|0|1|1|15|0|0.642314624358799|0.2352404648606006|2.698535952812014|-1.1011613999512468|1|0|False|1|1
35150|2,4-bis(chloromethyl)-6-(dichloromethyl)-1,3,5-triazine|ClCc1nc(CCl)nc(C(Cl)Cl)n1|13|260.939|2.825400000000001|38.67|3|0|0.5|3|1|1|13|0|0.7849359994267899|0.2952123925356439|3.630461288470365|-0.5916868020291461|1|0|False|1|1
35151|2-[bis(methylsulfanyl)methyl]-4-(dichloromethyl)-6-methyl-1,3,5-triazine|CSC(SC)c1nc(C)nc(C(Cl)Cl)n1|15|284.237|3.3808200000000017|38.67|5|0|0.625|4|1|1|15|0|0.6257292767806738|0.3860687744779129|3.95610504188084|-0.69294321110698|1|0|False|1|1
35152|2-(chloromethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|ClCc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|16|364.274|4.263800000000001|38.67|3|0|0.5|1|1|1|16|0|0.6991155371503767|0.2845536247708285|3.4971751169993635|-0.5078160545512438|1|0|False|1|1
35153|2-(bromomethyl)-4,6-dimethyl-1,3,5-triazine|Cc1nc(C)nc(CBr)n1|10|202.055|1.38334|38.67|3|0|0.5|1|1|1|10|0|0.6454512675751785|0.2346108501020094|2.994443725649873|-0.91051303384597|1|0|False|1|1
35154|2,4,6-tris(bromomethyl)-1,3,5-triazine|BrCc1nc(CBr)nc(CBr)n1|12|359.84700000000004|2.556300000000001|38.67|3|0|0.5|3|1|1|12|0|0.7784838425275705|0.3257558517723037|3.7564735451702624|-0.4138420177744916|1|0|False|1|1
35155|2,4-bis(dibromomethyl)-6-methyl-1,3,5-triazine|Cc1nc(C(Br)Br)nc(C(Br)Br)n1|13|438.743|3.756820000000001|38.67|3|0|0.5|2|1|1|13|0|0.6601299731624694|0.3210210540934405|3.939803098425116|-0.5395213543336692|1|0|False|1|1
35157|2-methyl-4,6-bis(tribromomethyl)-1,3,5-triazine|Cc1nc(C(Br)(Br)Br)nc(C(Br)(Br)Br)n1|15|596.535|4.7700200000000015|38.67|3|0|0.5|0|1|1|15|0|0.405604994115213|0.2792977450180169|3.819542430544807|-0.5204790191458734|0|0|False|1|1
35162|2,4-dimethyl-6-(2-phenylethyl)-1,3,5-triazine|Cc1nc(C)nc(CCc2ccccc2)n1|16|213.284|2.2736400000000003|38.67|3|0|0.3076923076923077|3|2|2|16|0|0.7847156382532439|0.3948204092501837|2.042732756284787|-0.7476410259421437|1|0|False|1|1
35163|2-(4-chlorophenyl)-4,6-dimethyl-1,3,5-triazine|Cc1nc(C)nc(-c2ccc(Cl)cc2)n1|15|219.675|2.808840000000001|38.67|3|0|0.1818181818181818|1|2|2|15|0|0.7404786762176423|0.3445469260374851|1.9212572946280928|-1.4066016591589936|1|0|False|1|1
35164|2,4-dimethyl-6-(3-nitrophenyl)-1,3,5-triazine|Cc1nc(C)nc(-c2cccc([N+](=O)[O-])c2)n1|17|230.227|2.06364|81.81|5|0|0.1818181818181818|2|2|2|17|0|0.5821687292464768|0.5077255506946721|2.141800460727626|-1.694769821463753|1|0|False|1|1
35165|2-ethyl-4,6-bis(trifluoromethyl)-1,3,5-triazine|CCc1nc(C(F)(F)F)nc(C(F)(F)F)n1|16|245.126|2.4716000000000005|38.67|3|0|0.5714285714285714|1|1|1|16|0|0.7131771290531655|0.2498614610801522|2.724205135761091|-1.1716249976286064|1|0|False|1|1
35166|N-methyl-4,6-bis(methylsulfanyl)-1,3,5-triazin-2-amine|CNc1nc(SC)nc(SC)n1|12|202.308|1.3571|50.7|6|1|0.5|3|1|1|12|0|0.7468201688347678|0.3916626579788816|2.804835267701544|-1.2159756159503086|1|0|False|1|1
35167|N-ethyl-4,6-bis(methylsulfanyl)-1,3,5-triazin-2-amine|CCNc1nc(SC)nc(SC)n1|13|216.335|1.7471999999999996|50.7|6|1|0.5714285714285714|4|1|1|13|0|0.7737974822039249|0.4218327297519829|2.70223590385498|-1.4034414324138995|1|0|False|1|1
35168|4,6-bis(methylsulfanyl)-N-phenyl-1,3,5-triazin-2-amine|CSc1nc(Nc2ccccc2)nc(SC)n1|17|264.379|3.059000000000001|50.7|6|1|0.1818181818181818|4|2|2|17|0|0.8565245602305431|0.6370824430463268|2.2323642270524875|-1.493173534823112|1|0|False|1|1
35169|4,6-bis(ethylsulfanyl)-1,3,5-triazin-2-amine|CCSc1nc(N)nc(SCC)n1|13|216.335|1.6777999999999995|64.69|6|1|0.5714285714285714|4|1|1|13|0|0.7724512544085831|0.4423087482044292|2.66903590385498|-1.3606181512158768|1|0|False|1|1
35170|4,6-bis(butylsulfanyl)-1,3,5-triazin-2-amine|CCCCSc1nc(N)nc(SCCCC)n1|17|272.4429999999999|3.2382000000000017|64.69|6|1|0.7272727272727273|8|1|1|17|0|0.5787230546099563|0.4769585812696804|2.49638100491748|-0.9872632719152588|1|0|False|1|1
35174|4-methyl-6-(trichloromethyl)-1,3,5-triazine-2-carboxamide|Cc1nc(C(N)=O)nc(C(Cl)(Cl)Cl)n1|14|255.492|1.1056199999999998|81.76|4|1|0.3333333333333333|1|1|1|14|0|0.7620799711725302|0.3881565644428965|3.198699816461369|-0.9055601796772214|1|0|False|1|1
35176|N-(2-chlorophenyl)-4,6-diisothiocyanato-1,3,5-triazin-2-amine|S=C=Nc1nc(N=C=S)nc(Nc2ccccc2Cl)n1|20|320.79|3.737200000000001|75.42|8|1|0.0|4|2|2|20|0|0.6829225323432249|0.5612854333793719|3.244795957334758|-1.328393974017355|1|0|False|1|1
35177|N-(4-chlorophenyl)-4,6-diisothiocyanato-1,3,5-triazin-2-amine|S=C=Nc1nc(N=C=S)nc(Nc2ccc(Cl)cc2)n1|20|320.79|3.737200000000001|75.42|8|1|0.0|4|2|2|20|0|0.6829225323432249|0.5612854333793719|3.186780572719373|-1.2222568681283053|1|0|False|1|1
35187|2-(dichloromethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|398.719|5.0012|38.67|3|0|0.5|1|1|1|17|0|0.624757509610116|0.2925104789238464|3.702876957511398|-0.3305713359811117|0|0|False|1|1
35188|2-phenyl-4,6-bis(trifluoromethyl)-1,3,5-triazine|FC(F)(F)c1nc(-c2ccccc2)nc(C(F)(F)F)n1|20|293.17|3.576200000000001|38.67|3|0|0.1818181818181818|1|2|2|20|0|0.7543466437216517|0.3748459739788388|2.28996707744272|-1.073508197956505|1|0|False|1|1
35189|2-methyl-4-phenyl-6-(trichloromethyl)-1,3,5-triazine|Cc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|17|288.565|3.673720000000001|38.67|3|0|0.1818181818181818|1|2|2|17|0|0.7515143436589447|0.3725510577956642|2.357514699680163|-1.143220970713288|1|0|False|1|1
35190|2-(1,1,2,2,2-pentachloroethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)C(Cl)(Cl)Cl)n1|21|516.081|6.5256|38.67|3|0|0.5714285714285714|1|1|1|21|0|0.3992411044519106|0.3011400148752583|3.627159628055921|-0.1983676568438048|0|0|False|1|1
35195|2-cyclohexyl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(C2CCCCC2)nc(C(Cl)(Cl)Cl)n1|20|397.9479999999999|5.572700000000002|38.67|3|0|0.7272727272727273|1|2|1|20|0|0.5809721546687499|0.2922575743398345|3.065961949237592|-0.5233132205320201|0|0|False|1|1
35196|2-(2,3,4,5,6-pentachlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1c(Cl)c(Cl)c(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Cl)c1Cl|25|564.125|8.459|38.67|3|0|0.1818181818181818|1|2|2|25|0|0.1983596274185979|0.4029418648822307|3.201254498728344|-0.2871639446673679|0|0|False|1|1
35197|2-pyridin-3-yl-4,6-bis(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(-c2cccnc2)nc(C(Cl)(Cl)Cl)n1|20|392.888|4.5870000000000015|51.56|4|0|0.2|1|2|2|20|0|0.6660030387899997|0.514495618805494|2.9522978466734884|-0.9345803652591552|1|0|False|1|1
35199|2-methyl-4,6-bis(3-nitrophenyl)-1,3,5-triazine|Cc1nc(-c2cccc([N+](=O)[O-])c2)nc(-c2cccc([N+](=O)[O-])c2)n1|25|337.295|3.330420000000003|124.95|7|0|0.0625|4|3|3|25|0|0.5276943026323396|0.5520379645857623|2.230709258154665|-1.173940435474552|1|0|False|1|1
35200|2,4-diethyl-6-(trichloromethyl)-1,3,5-triazine|CCc1nc(CC)nc(C(Cl)(Cl)Cl)n1|14|254.548|2.823100000000001|38.67|3|0|0.625|2|1|1|14|0|0.7619250716512301|0.2715703779598312|2.9792618746734263|-0.876466884587407|1|0|False|1|1
35201|2,4-diphenyl-6-(trichloromethyl)-1,3,5-triazine|ClC(Cl)(Cl)c1nc(-c2ccccc2)nc(-c2ccccc2)n1|22|350.6360000000001|5.032300000000004|38.67|3|0|0.0625|2|3|3|22|0|0.6082507105968963|0.469440228879666|2.132732148395549|-0.6815772900589135|0|0|False|1|1
35202|2,4-bis(4-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazine|Clc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(C(Cl)(Cl)Cl)n2)cc1|24|419.526|6.339100000000003|38.67|3|0|0.0625|2|3|3|24|0|0.4550950629958249|0.492261654675941|2.2321213832155813|-0.7926337660697541|0|0|False|1|1
35203|2,4-bis(4-methylphenyl)-6-(trichloromethyl)-1,3,5-triazine|Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(C(Cl)(Cl)Cl)n2)cc1|24|378.69|5.649140000000003|38.67|3|0|0.1666666666666666|2|3|3|24|0|0.5408635516693372|0.4805229522636817|2.232426144977389|-0.7168216133659123|0|0|False|1|1
35204|2-(1-bromoethyl)-4,6-diethyl-1,3,5-triazine|CCc1nc(CC)nc(C(C)Br)n1|13|244.136|2.4523|38.67|3|0|0.6666666666666666|3|1|1|13|2|0.7663475025045737|0.2890842823848388|3.4991661176314803|-0.667679639938323|1|0|False|1|1
35206|2,4-diethyl-6-phenyl-1,3,5-triazine|CCc1nc(CC)nc(-c2ccccc2)n1|16|213.284|2.663400000000001|38.67|3|0|0.3076923076923077|3|2|2|16|0|0.7863906906206004|0.3966194542137229|2.061196301435288|-1.1933070114963062|1|0|False|1|1
35208|2-ethyl-4,6-diphenyl-1,3,5-triazine|CCc1nc(-c2ccccc2)nc(-c2ccccc2)n1|20|261.328|3.7680000000000025|38.67|3|0|0.1176470588235294|3|3|3|20|0|0.7200628972195723|0.4619834005080124|1.812449302562232|-0.954645609197045|1|0|False|1|1
35210|2-(1-chloroethyl)-4,6-diphenyl-1,3,5-triazine|CC(Cl)c1nc(-c2ccccc2)nc(-c2ccccc2)n1|21|295.773|4.505400000000003|38.67|3|0|0.1176470588235294|3|3|3|21|2|0.6675423325773648|0.4800198808963493|2.520169894378009|-0.6573783157702096|1|0|False|1|1
35211|2,4,6-tris(1,1-dichloroethyl)-1,3,5-triazine|CC(Cl)(Cl)c1nc(C(C)(Cl)Cl)nc(C(C)(Cl)Cl)n1|18|371.91|4.8225000000000025|38.67|3|0|0.6666666666666666|3|1|1|18|0|0.714595735844734|0.3324579037889507|3.535526071844864|-0.1892595421500945|1|0|False|1|1
35216|2-(1-bromoethyl)-4,6-diphenyl-1,3,5-triazine|CC(Br)c1nc(-c2ccccc2)nc(-c2ccccc2)n1|21|340.22400000000005|4.661500000000004|38.67|3|0|0.1176470588235294|3|3|3|21|2|0.6510090190247708|0.502280962939401|2.578661949863508|-0.5662459953909714|1|0|False|1|1
35217|2,4,6-tris(1,1-dibromoethyl)-1,3,5-triazine|CC(Br)(Br)c1nc(C(C)(Br)Br)nc(C(C)(Br)Br)n1|18|638.616|5.759100000000003|38.67|3|0|0.6666666666666666|3|1|1|18|0|0.395831507575621|0.3238916851704917|3.923809148767941|-0.2086794916012277|0|0|False|1|1
35218|2,4-diphenyl-6-propyl-1,3,5-triazine|CCCc1nc(-c2ccccc2)nc(-c2ccccc2)n1|21|275.355|4.158100000000004|38.67|3|0|0.1666666666666666|4|3|3|21|0|0.717361907600783|0.4949961017732353|1.845659253186512|-0.8603738372490428|1|0|False|1|1
35221|3-(4,6-diphenyl-1,3,5-triazin-2-yl)aniline|Nc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1|25|324.38700000000006|4.454800000000003|64.69|4|1|0.0|3|4|4|25|0|0.5652744223513992|0.683462233736142|1.8302961929818304|-0.708444355707152|1|0|False|1|1
35222|2,4-bis(3-nitrophenyl)-6-phenyl-1,3,5-triazine|O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc([N+](=O)[O-])c3)n2)c1|30|399.3660000000001|4.689000000000004|124.95|7|0|0.0|5|4|4|30|0|0.351933198707039|0.5302595339125591|2.134859110975309|-0.9602746513132332|1|0|False|1|1
35223|2,4-bis(4-nitrophenyl)-6-phenyl-1,3,5-triazine|O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc([N+](=O)[O-])cc3)n2)cc1|30|399.3660000000001|4.689000000000003|124.95|7|0|0.0|5|4|4|30|0|0.351933198707039|0.5302595339125591|1.986664475530212|-0.7939759572672667|1|0|False|1|1
35224|2,4,6-tris(4-bromophenyl)-1,3,5-triazine|Brc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1|27|546.0600000000001|7.160100000000004|38.67|3|0|0.0|3|4|4|27|0|0.2740395374326446|0.4722619910229484|1.683461270592744|-0.5364258301016332|0|0|False|1|1
35225|2-[4,6-bis[2-(2-chlorophenyl)-2-hydroxyethyl]-1,3,5-triazin-2-yl]-1-(2-chlorophenyl)ethanol|OC(Cc1nc(CC(O)c2ccccc2Cl)nc(CC(O)c2ccccc2Cl)n1)c1ccccc1Cl|36|544.8660000000002|5.660100000000005|99.36|6|3|0.2222222222222222|9|4|4|36|6|0.2514253150456773|0.6114273457307927|3.4563364310916205|-0.3092862787787639|0|1|False|1|1
35226|2-[4,6-bis[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1,3,5-triazin-2-yl]-1-(2,4-dichlorophenyl)ethanol|OC(Cc1nc(CC(O)c2ccc(Cl)cc2Cl)nc(CC(O)c2ccc(Cl)cc2Cl)n1)c1ccc(Cl)cc1Cl|39|648.2010000000001|7.620300000000006|99.36|6|3|0.2222222222222222|9|4|4|39|6|0.1728687221860243|0.5498148705842738|3.64486266987562|-0.3262279904623513|0|1|False|1|1
35233|2-N,2-N-diethyl-4-N,4-N,6-trimethyl-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(C)nc(N(C)C)n1|15|209.297|1.0922199999999995|45.150000000000006|5|0|0.7|4|1|1|15|0|0.7425283050388383|0.3601615151533455|2.5349288880346847|-1.43598365958458|1|0|False|1|1
35234|2-N,4-N-bis(4-chlorophenyl)-6-methyl-1,3,5-triazine-2,4-diamine|Cc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1|23|346.22100000000006|4.974020000000002|62.73|5|2|0.0625|4|3|3|23|0|0.6980140318688431|0.8676225599078554|1.9478950177290777|-1.1633643411477783|1|0|False|1|1
35235|2-N,4-N-bis(2-methoxyethyl)-6-methyl-1,3,5-triazine-2,4-diamine|COCCNc1nc(C)nc(NCCOC)n1|17|241.295|0.2966199999999999|81.19|7|2|0.7|8|1|1|17|0|0.633225858687511|0.3999847155884168|2.3410473510713263|-1.2124551977253353|1|0|False|1|1
35236|3-[[4-(2-cyanoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]propanenitrile|Cc1nc(NCCC#N)nc(NCCC#N)n1|17|231.263|0.8311799999999997|110.31|7|2|0.5|6|1|1|17|0|0.6973402739208096|0.3962812792506107|2.7742646587636326|-1.2351043878594528|1|0|False|1|1
35237|4,6-dipentyl-1,3,5-triazin-2-amine|CCCCCc1nc(N)nc(CCCCC)n1|17|236.363|2.919200000000001|64.69|4|1|0.7692307692307693|8|1|1|17|0|0.7047600310441323|0.4723141251944931|2.245549274148249|-0.4926353116006705|1|0|False|1|1
35238|4-nonyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCCCCc1nc(N)nc(C(Cl)(Cl)Cl)n1|20|339.69800000000004|4.573600000000003|64.69|4|1|0.7692307692307693|8|1|1|20|0|0.5561496570113944|0.5294534956700014|2.593706564622208|-0.5256571413826701|1|0|False|1|1
35239|4-heptadecyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCCCCCCCCCCCCc1nc(N)nc(C(Cl)(Cl)Cl)n1|28|451.91399999999993|7.694400000000006|64.69|4|1|0.8571428571428571|16|1|1|28|0|0.2064307953186903|0.4275300405737379|2.571683299287784|-0.3754693867019071|0|0|False|1|1
35240|4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|17|289.55299999999994|2.9475000000000007|64.69|4|1|0.1|1|2|2|17|0|0.8198091705462208|0.5788018473095708|2.35621846400095|-1.0093034743371647|1|0|False|1|1
35241|4-(2,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(-c2ccc(Cl)cc2Cl)nc(C(Cl)(Cl)Cl)n1|19|358.4429999999999|4.2543|64.69|4|1|0.1|1|2|2|19|0|0.773994104034406|0.6235221926816383|2.580187405062979|-1.1964793684155683|1|0|False|1|1
35242|4-(4-methylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|Cc1ccc(-c2nc(N)nc(C(Cl)(Cl)Cl)n2)cc1|18|303.58000000000004|3.2559200000000006|64.69|4|1|0.1818181818181818|1|2|2|18|0|0.8213062719213517|0.5888239875193569|2.397048079053139|-1.0759543001787553|1|0|False|1|1
35243|4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|COc1ccc(-c2nc(N)nc(C(Cl)(Cl)Cl)n2)cc1|19|319.579|2.9561|73.92|5|1|0.1818181818181818|2|2|2|19|0|0.8614523036193248|0.6727175173065116|2.356802789678364|-0.8873806382976104|1|0|False|1|1
35244|4-(3-nitrophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(-c2cccc([N+](=O)[O-])c2)nc(C(Cl)(Cl)Cl)n1|20|334.5499999999999|2.855700000000001|107.83|6|1|0.1|2|2|2|20|0|0.5137275071811218|0.6118975003289603|2.579672205647848|-1.493936532787985|1|0|False|1|1
35245|N,4,6-triphenyl-1,3,5-triazin-2-amine|c1ccc(Nc2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1|25|324.38700000000006|4.949200000000003|50.7|4|1|0.0|4|4|4|25|0|0.5769078727332378|0.6863653202443475|1.7092971992188382|-0.9748207907258442|1|0|False|1|1
35246|4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-amine|Nc1nc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)n1|21|317.17900000000003|4.094600000000002|64.69|4|1|0.0|2|3|3|21|0|0.7727956668931659|0.7076712421093704|1.8674882358167864|-0.9285397754418476|1|0|False|1|1
35252|4-chloro-6-(4-chlorophenyl)-1,3,5-triazin-2-amine|Nc1nc(Cl)nc(-c2ccc(Cl)cc2)n1|15|241.081|2.4276|64.69|4|1|0.0|1|2|2|15|0|0.8320747147747193|0.5466844409900247|2.0155001517709508|-1.2983391315892532|1|0|False|1|1
35253|4-methoxy-6-methyl-N-phenyl-1,3,5-triazin-2-amine|COc1nc(C)nc(Nc2ccccc2)n1|16|216.24400000000003|1.93222|59.93000000000001|5|1|0.1818181818181818|3|2|2|16|0|0.8490337381937124|0.628795443758952|1.95774145193696|-1.539476177977244|1|0|False|1|1
35254|4-methoxy-6-phenyl-1,3,5-triazin-2-amine|COc1nc(N)nc(-c2ccccc2)n1|15|202.21700000000004|1.1293999999999995|73.92|5|1|0.1|2|2|2|15|0|0.7896644641583334|0.5788841086481304|1.9598608468897856|-1.17143742516344|1|0|False|1|1
35255|N-ethyl-4-methoxy-6-phenyl-1,3,5-triazin-2-amine|CCNc1nc(OC)nc(-c2ccccc2)n1|17|230.271|1.979|59.93000000000001|5|1|0.25|4|2|2|17|0|0.8698100166519541|0.6730604117194182|2.0299786697526443|-1.362730216078229|1|0|False|1|1
35256|N-ethyl-4-methyl-6-phenoxy-1,3,5-triazin-2-amine|CCNc1nc(C)nc(Oc2ccccc2)n1|17|230.271|2.4041200000000007|59.93000000000001|5|1|0.25|4|2|2|17|0|0.8734951207417386|0.6770690980757212|2.096861244320932|-1.3887887239559942|1|0|False|1|1
35257|N-ethyl-4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(SC)nc(C(Cl)(Cl)Cl)n1|15|287.603|2.8520000000000003|50.7|5|1|0.5714285714285714|3|1|1|15|0|0.6841649129933361|0.4679051927933087|3.004316964957763|-1.3676087937793802|1|0|False|1|1
35258|4-methylsulfanyl-N-propyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCNc1nc(SC)nc(C(Cl)(Cl)Cl)n1|16|301.63|3.242100000000001|50.7|5|1|0.625|4|1|1|16|0|0.6832324154073754|0.5021693449766871|2.9103048259744497|-1.468336125597794|1|0|False|1|1
35259|4-methylsulfanyl-N-prop-2-enyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|C=CCNc1nc(SC)nc(C(Cl)(Cl)Cl)n1|16|299.614|3.0181000000000004|50.7|5|1|0.375|4|1|1|16|0|0.5260079675636902|0.5003331198056319|3.17499498697624|-1.3494636179549817|1|0|False|1|1
35260|4-methylsulfanyl-N-propan-2-yl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CSc1nc(NC(C)C)nc(C(Cl)(Cl)Cl)n1|16|301.63|3.240500000000001|50.7|5|1|0.625|3|1|1|16|0|0.6859019977422177|0.476356543657513|3.022290233590091|-1.2286839374042562|1|0|False|1|1
35261|N-butyl-4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCNc1nc(SC)nc(C(Cl)(Cl)Cl)n1|17|315.657|3.632200000000002|50.7|5|1|0.6666666666666666|5|1|1|17|0|0.5106309768450201|0.5233057324269625|2.845382969800422|-1.3636979309813353|1|0|False|1|1
35262|N-(2-methylpropyl)-4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CSc1nc(NCC(C)C)nc(C(Cl)(Cl)Cl)n1|17|315.657|3.488100000000002|50.7|5|1|0.6666666666666666|4|1|1|17|0|0.6806518327999528|0.5103127723419738|2.9581496587636327|-1.204036234803247|1|0|False|1|1
35263|N-dodecyl-4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCCCCCCCNc1nc(SC)nc(C(Cl)(Cl)Cl)n1|25|427.873|6.753000000000005|50.7|5|1|0.8235294117647058|13|1|1|25|0|0.2141054094718736|0.4244569702183182|2.660367280132688|-0.8052513683087882|0|0|False|1|1
35264|N,N-diethyl-4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCN(CC)c1nc(SC)nc(C(Cl)(Cl)Cl)n1|17|315.657|3.2664000000000017|41.91|5|0|0.6666666666666666|4|1|1|17|0|0.6299318620756171|0.4071793787068803|3.025774274148249|-1.3732917581087472|1|0|False|1|1
35265|4-ethylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCSc1nc(N)nc(C(Cl)(Cl)Cl)n1|14|273.576|2.3925|64.69|5|1|0.5|2|1|1|14|0|0.6619495226091047|0.4457980239272389|3.014958756170309|-1.4324528045803142|1|0|False|1|1
35266|4-ethylsulfanyl-N-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCSc1nc(NC)nc(C(Cl)(Cl)Cl)n1|15|287.603|2.8520000000000003|50.7|5|1|0.5714285714285714|3|1|1|15|0|0.6841649129933361|0.4679051927933087|3.06983004188084|-1.4106347653304463|1|0|False|1|1
35267|N-methyl-4-propan-2-ylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CNc1nc(SC(C)C)nc(C(Cl)(Cl)Cl)n1|16|301.62999999999994|3.240500000000001|50.7|5|1|0.625|3|1|1|16|0|0.6859019977422177|0.476356543657513|3.1078660577659143|-1.1607563561973249|1|0|False|1|1
35268|4-butylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCSc1nc(N)nc(C(Cl)(Cl)Cl)n1|16|301.63|3.1727000000000007|64.69|5|1|0.625|4|1|1|16|0|0.5255157879087566|0.5269683113667519|2.867848654239209|-1.1968611825548376|1|0|False|1|1
35269|4-(2-methylpropylsulfanyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|CC(C)CSc1nc(N)nc(C(Cl)(Cl)Cl)n1|16|301.63|3.028600000000001|64.69|5|1|0.625|3|1|1|16|0|0.6864934451505066|0.4993862831829916|3.014612211612069|-1.0950943006329938|1|0|False|1|1
35270|4-hexylsulfanyl-N-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCSc1nc(NC)nc(C(Cl)(Cl)Cl)n1|19|343.711|4.412400000000003|50.7|5|1|0.7272727272727273|7|1|1|19|0|0.4512053699477141|0.5426865543626274|2.831635334057061|-0.941089919963932|1|0|False|1|1
35271|4-phenylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(Sc2ccccc2)nc(C(Cl)(Cl)Cl)n1|18|321.61999999999995|3.431700000000001|64.69|5|1|0.1|2|2|2|18|0|0.8584681839060695|0.6684477499785653|2.6307480413765294|-1.0867920611643775|1|0|False|1|1
35272|N-methyl-4-phenylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CNc1nc(Sc2ccccc2)nc(C(Cl)(Cl)Cl)n1|19|335.647|3.891200000000001|50.7|5|1|0.1818181818181818|3|2|2|19|0|0.8623675353988084|0.6987228248981074|2.707881164134097|-1.0851148411447844|1|0|False|1|1
35273|4-(4-chlorophenyl)sulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(Sc2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1|19|356.065|4.085100000000001|64.69|5|1|0.1|2|2|2|19|0|0.8217413128273601|0.6925259813622054|2.6745773458913806|-1.2823366741029367|1|0|False|1|1
35274|4-(4-chlorophenyl)sulfanyl-N-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CNc1nc(Sc2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1|20|370.0919999999999|4.544600000000001|50.7|5|1|0.1818181818181818|3|2|2|20|0|0.8042239854756436|0.7218275072245962|2.7493750960907377|-1.270966084437395|1|0|False|1|1
35275|4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCNc1nc(Sc2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1|21|384.119|4.934700000000001|50.7|5|1|0.25|4|2|2|21|0|0.7577352147749487|0.7697520494495311|2.7122576787876067|-1.3843977580345193|1|0|False|1|1
35276|4-(4-chlorophenyl)sulfanyl-N-propan-2-yl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CC(C)Nc1nc(Sc2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1|22|398.146|5.323200000000002|50.7|5|1|0.3076923076923077|4|2|2|22|0|0.706717980448029|0.7774907188855406|2.75015104949445|-1.282598364113741|0|0|False|1|1
35277|4-(2,4-dichlorophenyl)sulfanyl-N-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CNc1nc(Sc2ccc(Cl)cc2Cl)nc(C(Cl)(Cl)Cl)n1|21|404.537|5.198000000000001|50.7|5|1|0.1818181818181818|3|2|2|21|0|0.7129411237449533|0.7406880873642286|2.882181272254032|-1.275063671230805|0|0|False|1|1
35278|4-(trichloromethyl)-6-(2,4,5-trichlorophenyl)sulfanyl-1,3,5-triazin-2-amine|Nc1nc(Sc2cc(Cl)c(Cl)cc2Cl)nc(C(Cl)(Cl)Cl)n1|21|424.955|5.391900000000001|64.69|5|1|0.1|2|2|2|21|0|0.516655229286242|0.7284760636454184|2.960459279772829|-0.9723428185347048|0|0|False|1|1
35279|N-methyl-4-(trichloromethyl)-6-(2,4,5-trichlorophenyl)sulfanyl-1,3,5-triazin-2-amine|CNc1nc(Sc2cc(Cl)c(Cl)cc2Cl)nc(C(Cl)(Cl)Cl)n1|22|438.982|5.851400000000001|50.7|5|1|0.1818181818181818|3|2|2|22|0|0.4806809495003694|0.7535802531505066|3.021059732675675|-0.9760965486373137|0|0|False|1|1
35293|N-(4-chlorophenyl)-4,6-difluoro-1,3,5-triazin-2-amine|Fc1nc(F)nc(Nc2ccc(Cl)cc2)n1|16|242.61600000000004|2.5468|50.7|4|1|0.0|2|2|2|16|0|0.8793230825761663|0.5611085591241263|2.2449669368867937|-1.4855733778248812|1|0|False|1|1
35294|4,6-dichloro-N-prop-2-enyl-1,3,5-triazin-2-amine|C=CCNc1nc(Cl)nc(Cl)n1|12|205.048|1.7762999999999998|50.7|4|1|0.1666666666666666|3|1|1|12|0|0.7636748223186177|0.4080875341329367|2.668312190778467|-0.9978305005515496|1|0|False|1|1
35295|N-benzyl-4,6-dichloro-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(NCc2ccccc2)n1|16|255.10800000000003|2.7905000000000006|50.7|4|1|0.1|3|2|2|16|0|0.9156323475534516|0.6154183790438158|1.9486511509336173|-1.052617884601612|1|0|False|1|1
35296|N-(2-bromophenyl)-4,6-dichloro-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(Nc2ccccc2Br)n1|16|319.97700000000003|3.6845000000000008|50.7|4|1|0.0|2|2|2|16|0|0.9169218574523244|0.6136252077037433|2.1897023215021783|-1.3518798992431746|1|0|False|1|1
35297|N-(3-bromophenyl)-4,6-dichloro-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(Nc2cccc(Br)c2)n1|16|319.97700000000003|3.6845000000000008|50.7|4|1|0.0|2|2|2|16|0|0.9169218574523244|0.6136252077037433|2.159385398425254|-1.4545343129841746|1|0|False|1|1
35298|4,6-dichloro-N-(4-phenylphenyl)-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(Nc2ccc(-c3ccccc3)cc2)n1|21|317.17900000000003|4.589000000000002|50.7|4|1|0.0|3|3|3|21|0|0.7674654367191186|0.7285295836119904|1.8815664451484369|-0.9648689209655618|1|0|False|1|1
35299|4,6-dichloro-N-(2-methoxyphenyl)-1,3,5-triazin-2-amine|COc1ccccc1Nc1nc(Cl)nc(Cl)n1|17|271.107|2.9306|59.93|5|1|0.1|3|2|2|17|0|0.9294856491779546|0.6739888439149111|2.0190088895328646|-1.0936610842529588|1|0|False|1|1
35300|4,6-dichloro-N-naphthalen-1-yl-1,3,5-triazin-2-amine|Clc1nc(Cl)nc(Nc2cccc3ccccc23)n1|19|291.1410000000001|4.0752000000000015|50.7|4|1|0.0|2|3|3|19|0|0.7727177598135643|0.6557187616577602|2.0204998526154263|-1.067157405661426|1|0|False|1|1
35301|N-(4,6-dichloro-1,3,5-triazin-2-yl)benzenesulfonamide|O=S(=O)(Nc1nc(Cl)nc(Cl)n1)c1ccccc1|18|305.146|1.9792|84.84|5|1|0.0|3|2|2|18|0|0.9369012856140334|0.705520415990394|2.0740717336842227|-1.47433859603615|1|0|False|1|1
35302|2-methyl-4,6-bis(4-methylphenyl)-1,3,5-triazine|Cc1ccc(-c2nc(C)nc(-c3ccc(C)cc3)n2)cc1|21|275.355|4.130860000000003|38.67|3|0|0.1666666666666666|2|3|3|21|0|0.7054919742744487|0.4347209520452963|1.7554381491234885|-0.8850390818007573|1|0|False|1|1
35303|2-N,4-N-diethyl-6-(trichloromethyl)-2-N-(trichloromethylsulfanyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(N(CC)SC(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|21|434.007|4.932300000000002|53.940000000000005|6|1|0.6666666666666666|5|1|1|21|0|0.5243365488646541|0.5467805010963406|3.7451647393132887|-0.7054033211119856|1|0|False|1|1
35304|6-(bromomethyl)-2-N-ethyl-1,3,5-triazine-2,4-diamine|CCNc1nc(N)nc(CBr)n1|12|232.085|0.7805|76.72|5|2|0.5|3|1|1|12|0|0.7527853356894537|0.4586581185742427|2.8024814215476983|-1.5230782081862833|1|0|False|1|1
35305|2-N,4-N-bis(4-chlorophenyl)-6-(tribromomethyl)-1,3,5-triazine-2,4-diamine|Clc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(C(Br)(Br)Br)n2)cc1|26|582.909|6.960600000000002|62.73|5|2|0.0625|4|3|3|26|0|0.3257574836309498|0.8987854173165268|2.4690461385679807|-0.9072892314650192|0|0|False|1|1
35306|6-ethoxy-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine|CCOc1nc(NC(C)C)nc(NC(C)C)n1|17|239.323|1.9109|71.96000000000001|6|2|0.7272727272727273|6|1|1|17|0|0.7897796574626286|0.4812280980566112|2.49761273568671|-0.9354230515519468|1|0|False|1|1
35307|2-N,4-N-dimethyl-2-N,4-N-diphenyl-1,3,5-triazine-2,4,6-triamine|CN(c1ccccc1)c1nc(N)nc(N(C)c2ccccc2)n1|23|306.373|2.989600000000001|71.17000000000002|6|1|0.1176470588235294|4|3|3|23|0|0.7987210490790129|0.7764626817259284|2.310752360386422|-0.7171403563255913|1|0|False|1|1
35308|N-benzyl-4-methyl-1,3,5-triazin-2-amine|Cc1ncnc(NCc2ccccc2)n1|15|200.24500000000003|1.7921199999999995|50.7|4|1|0.1818181818181818|3|2|2|15|0|0.8202654118502769|0.57429389408122|1.92384116076196|-1.3242918285677934|1|0|False|1|1
35310|4-(4-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(-c2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1|18|323.998|3.6009|64.69|4|1|0.1|1|2|2|18|0|0.8142294059299219|0.6022513721073519|2.4169837148459195|-1.1770371704505442|1|0|False|1|1
35311|N-methyl-4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CNc1nc(SC)nc(C(Cl)(Cl)Cl)n1|14|273.576|2.4619|50.7|5|1|0.5|2|1|1|14|0|0.662506681440433|0.4249880469010775|3.1124918123033645|-1.2043643340509789|1|0|False|1|1
35312|4,6-dichloro-N-(4-methoxyphenyl)-1,3,5-triazin-2-amine|COc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1|17|271.107|2.9306|59.93|5|1|0.1|3|2|2|17|0|0.9294856491779546|0.6739888439149111|1.951520427994403|-1.077433158629623|1|0|False|1|1
35313|2-chloro-N-(2-chloroethyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine|Cc1cc(C)c(CN(CCCl)CCCl)c(C)c1|17|274.235|3.891460000000003|3.24|1|0|0.5714285714285714|6|1|1|17|0|0.7112340966215247|0.2547129700048766|2.444097351071326|-0.7380827952128706|1|0|False|1|1
35314|2-chloro-N-(2-chloroethyl)-N-[(2-methylphenyl)methyl]ethanamine|Cc1ccccc1CN(CCCl)CCCl|15|246.18099999999995|3.2746200000000023|3.24|1|0|0.5|6|1|1|15|0|0.6961110515218277|0.2464443686909073|2.1715496023204004|-1.1418223841697464|1|0|False|1|1
35315|2-phenyl-N-(2-phenylethyl)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide|O=C(Cc1ccccc1)N(CCc1ccccc1)CC1CCN(CCc2ccccc2)C1|32|426.6040000000002|4.865000000000005|23.550000000000004|2|0|0.3448275862068966|10|4|3|32|2|0.4619784719072021|0.3247060120860321|2.47724068376064|-1.0469732060971784|1|0|False|1|1
35316|N-phenyl-4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-amine|C=CCOc1nc(Nc2ccccc2)nc(OCC=C)n1|21|284.3190000000001|2.744800000000001|69.16|6|1|0.1333333333333333|8|2|2|21|0|0.7516350234825318|0.6849453396036056|2.4670113379605425|-1.000430234085243|1|0|False|1|1
35317|4,6-dibutoxy-1,3,5-triazin-2-amine|CCCCOc1nc(N)nc(OCCCC)n1|17|240.307|1.8116|83.15|6|1|0.7272727272727273|8|1|1|17|0|0.6976064886773217|0.4577227119446044|2.3473992741482483|-0.5709702376322588|1|0|False|1|1
35318|N-ethyl-4,6-diphenoxy-1,3,5-triazin-2-amine|CCNc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1|23|308.341|3.8880000000000017|69.16000000000001|6|1|0.1176470588235294|6|3|3|23|0|0.744796009638633|0.806057093532108|2.084750180213653|-0.8488064990123|1|0|False|1|1
35320|2-N,4-N-bis(2-methoxyethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine|COCCNc1nc(NCCOC)nc(C(Cl)(Cl)Cl)n1|20|344.62999999999994|1.8149|81.19|7|2|0.7|8|1|1|20|0|0.5496355945762489|0.4599684398896796|2.7490352359508776|-0.9394969707292352|1|0|False|1|1
35321|4-N-ethyl-6-fluoro-2-N-(3-methoxypropyl)-1,3,5-triazine-2,4-diamine|CCNc1nc(F)nc(NCCCOC)n1|16|229.259|0.8908999999999997|71.96000000000001|6|2|0.6666666666666666|7|1|1|16|0|0.676495179661533|0.4656669248515885|2.491102321502177|-1.105810336229919|1|0|False|1|1
35322|2-[cyanomethyl-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]acetonitrile|Cc1nc(N(CC#N)CC#N)nc(C(Cl)(Cl)Cl)n1|18|305.556|1.86028|89.49|6|0|0.4444444444444444|3|1|1|18|0|0.6252189099979013|0.3888936200487373|3.4334077336842217|-1.1761029942099834|1|0|False|1|1
35323|2,2,2-trichloro-N-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]acetamide|Cc1nc(NC(=O)C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|372.854|3.3154200000000005|67.77000000000001|4|1|0.4285714285714285|1|1|1|18|0|0.7677498798278867|0.4479758932906153|3.1375946902059617|-1.1558257859969223|1|0|False|1|1
35324|4,6-dibromo-N-(2-chlorophenyl)-1,3,5-triazin-2-amine|Clc1ccccc1Nc1nc(Br)nc(Br)n1|16|364.428|3.7936|50.7|4|1|0.0|2|2|2|16|0|0.8807982269931187|0.6404201635632131|2.642259244579101|-1.4978344480791308|1|0|False|1|1
35325|4-chloro-N-ethyl-6-ethylsulfanyl-1,3,5-triazin-2-amine|CCNc1nc(Cl)nc(SCC)n1|13|218.713|2.0687999999999995|50.7|5|1|0.5714285714285714|4|1|1|13|0|0.7845979097908657|0.4544386291389063|2.5610859038549805|-1.9195043282951845|1|0|False|1|1
35326|2-chloro-N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]ethanamine|Cc1cccc(CN(CCCl)CCCl)c1|15|246.181|3.2746200000000023|3.24|1|0|0.5|6|1|1|15|0|0.6961110515218278|0.2464443686909073|2.1604364155072133|-1.388904663944453|1|0|False|1|1
35327|2-chloro-N-(2-chloroethyl)-N-[(4-ethylphenyl)methyl]ethanamine|CCc1ccc(CN(CCCl)CCCl)cc1|16|260.208|3.528600000000002|3.24|1|0|0.5384615384615384|7|1|1|16|0|0.6777897408930531|0.2500100176991461|2.108123859963717|-1.063859291631675|1|0|False|1|1
35328|2-chloro-N-(2-chloroethyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine|Cc1cc(C)c(CN(CCCl)CCCl)cc1C|17|274.235|3.891460000000003|3.24|1|0|0.5714285714285714|6|1|1|17|0|0.7112340966215247|0.2547129700048766|2.4219103945495863|-0.930312256799894|1|0|False|1|1
35331|1,2,3,4-tetrachlorodibenzofuran|Clc1c(Cl)c(Cl)c2c(oc3ccccc32)c1Cl|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.3558277669037662|0.2127752293767551|2.422367727503405|0.2467710588753411|0|0|False|1|1
35332|1,2,4,6,9-pentachlorodibenzofuran|Clc1cc(Cl)c2oc3c(Cl)ccc(Cl)c3c2c1Cl|18|340.4200000000001|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.7302713129620884|-0.2977842626738389|0|0|False|1|1
35333|(4-pentoxynaphthalene-1-carboximidoyl)-dipropylazanium;chloride|CCCCCOc1ccc(C(=N)[NH+](CCC)CCC)c2ccccc12|25|341.519|4.439070000000004|37.52|2|2|0.5|10|2|2|25|0|0.3741228924831594|0.3736361247125445|3.1677251256674337|-0.104664476790284|1|0|False|1|1
35334|4-pentoxy-N,N-dipropylnaphthalene-1-carboximidamide|CCCCCOc1ccc(C(=N)N(CCC)CCC)c2ccccc12|25|340.511|5.856170000000006|36.32|2|1|0.5|10|2|2|25|0|0.3341244438042404|0.3647398330917799|2.294042568787693|-0.4801675163691241|0|0|False|1|1
35335|N-[2-[(2,4-dinitrophenyl)hydrazinylidene]propyl]acetamide|CC(=O)NCC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|21|295.25500000000005|1.4268999999999998|139.77|7|2|0.2727272727272727|6|1|1|21|0|0.4618021915995354|0.3989886251654123|2.558779884168434|-1.4737431874676097|1|0|False|1|1
35347|5-methyl-2-phenyl-4,7-dihydroisoindole|CC1=CCc2cn(-c3ccccc3)cc2C1|16|209.292|3.5222000000000024|4.93|1|0|0.2|1|3|2|16|0|0.6331894341488569|0.2656729893606359|2.7872401283761548|0.0648701936435062|1|0|False|1|1
35348|5-methyl-2-phenyl-4,5,6,7-tetrahydroisoindole|CC1CCc2cn(-c3ccccc3)cc2C1|16|211.308|3.6021000000000027|4.93|1|0|0.3333333333333333|1|3|2|16|2|0.6788735892677334|0.266303752793007|2.7849130847292294|-0.5936232884123313|1|0|False|1|1
35350|4-amino-N-[2-(diethylamino)ethyl]-2,6-dimethylbenzamide|CCN(CC)CCNC(=O)c1c(C)cc(N)cc1C|19|263.385|1.95724|58.36|3|2|0.5333333333333333|6|1|1|19|0|0.7713543523218778|0.4271351052364297|2.171334916375196|-1.214145249191358|1|0|False|1|1
35353|1-[bis(4-fluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine;dihydrochloride|Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1|30|404.5040000000001|5.3852000000000055|6.48|2|0|0.2307692307692307|6|4|3|30|0|0.5438612576373347|0.2725039289900936|2.1325034033675614|-0.9847506385569902|0|0|False|1|1
35355|2,6-dibromo-4-[2-(2,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol|CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)cc1Br|21|543.875|6.4737000000000045|40.46|2|2|0.2|2|2|2|21|0|0.4555388138993921|0.4519415870473853|2.8860511728797213|0.2006126042121476|0|0|False|1|1
35358|1,2-dichloro-4-(trifluoromethyl)benzene;1,3-dichloro-2-(trifluoromethyl)benzene;1,3-dichloro-5-(trifluoromethyl)benzene;1,4-dichloro-2-(trifluoromethyl)benzene;2,4-dichloro-1-(trifluoromethyl)benzene|FC(F)(F)c1c(Cl)cccc1Cl|12|215.00100000000003|4.012200000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.6126629708328966|0.1634512428986067|2.131853720216771|-0.9155183878379248|1|0|False|1|1
35359|1,3-dichloro-2-(trifluoromethyl)benzene|FC(F)(F)c1c(Cl)cccc1Cl|12|215.00100000000003|4.012200000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.6126629708328966|0.1634512428986067|2.131853720216771|-0.9155183878379248|1|0|False|1|1
35360|1,4-dichloro-2-(trifluoromethyl)benzene|FC(F)(F)c1cc(Cl)ccc1Cl|12|215.001|4.012200000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.6126629708328966|0.1634512428986067|1.7546978889512612|-1.8544751503706751|1|0|False|1|1
35361|1,3-dichloro-5-(trifluoromethyl)benzene|FC(F)(F)c1cc(Cl)cc(Cl)c1|12|215.001|4.012200000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.6126629708328966|0.1634512428986067|1.927569352971112|-1.411623160553008|1|0|False|1|1
35370|1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O|19|267.245|-0.1962800000000001|133.07999999999998|6|2|0.6|3|2|1|19|6|0.4454004294146897|0.3925697774093064|3.849317511398737|0.8935864361663792|1|0|True|1|1
35371|5-amino-N-butyl-4-chloro-2-prop-2-ynoxybenzamide|C#CCOc1cc(Cl)c(N)cc1C(=O)NCCCC|19|280.755|2.464100000000001|64.35|3|2|0.3571428571428571|6|1|1|19|0|0.4779010562038414|0.4454165597833497|2.3301196535836883|-1.6298758240207474|1|0|False|1|1
35376|4-[N-acetyl-3-(trifluoromethyl)anilino]butanoic acid|CC(=O)N(CCCC(=O)O)c1cccc(C(F)(F)F)c1|20|289.253|2.9231000000000007|57.61|2|1|0.3846153846153846|5|1|1|20|0|0.906337940676505|0.3540025728098737|2.135509119048912|-1.29902714686134|1|0|False|1|1
35377|4-(N-acetyl-3-chloroanilino)butanoic acid|CC(=O)N(CCCC(=O)O)c1cccc(Cl)c1|17|255.701|2.5577000000000005|57.61|2|1|0.3333333333333333|5|1|1|17|0|0.8797239597821505|0.3399845168294139|1.9882458460546035|-1.3337575590205764|1|0|False|1|1
35378|4-(N-(4-chlorobenzoyl)-4-methoxyanilino)butanoic acid|COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1|24|347.798|3.8602000000000025|66.84|3|1|0.2222222222222222|7|2|2|24|0|0.8254419801323092|0.6735723707279923|1.841197901578996|-1.1916612760564085|1|0|False|1|1
35379|4-(N-(4-chlorobenzoyl)-4-ethoxyanilino)butanoic acid|CCOc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1|25|361.8250000000001|4.250300000000003|66.84|3|1|0.2631578947368421|8|2|2|25|0|0.7628059171622749|0.6602215465342246|1.8934367306821347|-1.376297218671872|1|0|False|1|1
35380|4-(N-(4-chlorobenzoyl)-2,4-dimethoxyanilino)butanoic acid|COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)c(OC)c1|26|377.82400000000007|3.868800000000003|76.07000000000001|4|1|0.2631578947368421|8|2|2|26|0|0.7552994027304551|0.7827625020341877|2.0251756433098134|-1.0388340192650574|1|0|False|1|1
35381|4-(N-(4-chlorobenzoyl)-3,4-dimethoxyanilino)butanoic acid|COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1OC|26|377.82400000000007|3.868800000000002|76.07000000000001|4|1|0.2631578947368421|8|2|2|26|0|0.7552994027304551|0.7827625020341877|1.960619874079044|-1.0998821185467886|1|0|False|1|1
35382|4-(N-(2-chlorobenzoyl)-2,6-dimethylanilino)butanoic acid|Cc1cccc(C)c1N(CCCC(=O)O)C(=O)c1ccccc1Cl|24|345.826|4.468440000000004|57.61000000000001|2|1|0.2631578947368421|6|2|2|24|0|0.839955383847252|0.537325391969623|2.0325894473466626|-1.1128391101583663|1|0|False|1|1
35383|4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoic acid|Cc1cccc(C)c1N(CCCC(=O)O)C(=O)c1ccc(Cl)cc1|24|345.826|4.468440000000004|57.61000000000001|2|1|0.2631578947368421|6|2|2|24|0|0.839955383847252|0.537325391969623|1.988575461332676|-1.0498245084664084|1|0|False|1|1
35384|3-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)propanoic acid|Cc1cccc(C)c1N(CCC(=O)O)C(=O)c1ccc(Cl)cc1|23|331.799|4.0783400000000025|57.61000000000001|2|1|0.2222222222222222|5|2|2|23|0|0.8977547897863956|0.5252873776123701|1.9648320806661417|-1.0716770035877738|1|0|False|1|1
35388|9-(quinolin-4-ylmethyl)acridine|c1ccc2c(Cc3c4ccccc4nc4ccccc34)ccnc2c1|25|320.39500000000004|5.527000000000004|25.78|2|0|0.0434782608695652|2|5|5|25|0|0.3998012803070448|0.2457607790751957|2.0012167746381806|-0.2284058961083719|0|0|False|1|1
35389|N-(4-phenacylphenyl)acetamide|CC(=O)Nc1ccc(CC(=O)c2ccccc2)cc1|19|253.301|3.070400000000001|46.17|2|1|0.125|4|2|2|19|0|0.851051878578124|0.4457630752384928|1.4914284307040049|-0.847632248902779|1|0|False|1|1
35391|N,N-dimethyl-4-[2-[(5-nitrofuran-2-yl)methyl]hydrazinyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine|CN(C)c1nc(NNCc2ccc([N+](=O)[O-])o2)nc(C(Cl)(Cl)Cl)n1|24|396.622|2.3822|122.25|9|2|0.3636363636363636|6|2|2|24|0|0.4301184386582172|0.507373468029974|3.262705703398302|-1.3978500382040748|1|0|False|1|1
35393|N-hexyl-4-methylsulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|CCCCCCNc1nc(SC)nc(C(Cl)(Cl)Cl)n1|19|343.711|4.412400000000003|50.7|5|1|0.7272727272727273|7|1|1|19|0|0.4512053699477141|0.5426865543626274|2.753319357725699|-1.0595412740905108|1|0|False|1|1
35394|4-(2,4-dichlorophenyl)sulfanyl-6-(trichloromethyl)-1,3,5-triazin-2-amine|Nc1nc(Sc2ccc(Cl)cc2Cl)nc(C(Cl)(Cl)Cl)n1|20|390.50999999999993|4.7385|64.69|5|1|0.1|2|2|2|20|0|0.7506129609742778|0.7130087359155471|2.814590154365796|-1.2860706107527402|1|0|False|1|1
35405|1-methoxy-2-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene|COc1ccc(C(c2ccccc2OC)C(Cl)(Cl)Cl)cc1|21|345.653|5.205900000000003|18.46|2|0|0.25|4|2|2|21|2|0.7085299188898861|0.3326614303163622|2.5421872749059062|-0.3986035847387142|0|0|False|1|1
35407|9-(quinolin-2-ylmethyl)acridine|c1ccc2nc(Cc3c4ccccc4nc4ccccc34)ccc2c1|25|320.3950000000001|5.527000000000004|25.78|2|0|0.0434782608695652|2|5|5|25|0|0.3998012803070447|0.2457607790751957|2.0193330823304887|-0.184484580038348|0|0|False|1|1
35419|N-(2-chloroethyl)-3-phenylprop-2-enamide|O=C(C=Cc1ccccc1)NCCCl|14|209.676|2.0548|29.1|1|1|0.1818181818181818|4|1|1|14|0|0.5970588417825065|0.2213832490241454|1.9013575087690613|-0.2538604062888428|1|0|False|1|1
35420|3-(4-chlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide|O=C(C=Cc1ccc(Cl)cc1)NCCO|15|225.675|1.4616999999999996|49.33|2|2|0.1818181818181818|4|1|1|15|0|0.7627115599951404|0.3088846545200105|1.844041910012708|-0.4549393126987534|1|0|False|1|1
35422|N-(2-hydroxyethyl)-3-(4-methoxyphenyl)prop-2-enamide|COc1ccc(C=CC(=O)NCCO)cc1|16|221.256|0.8169|58.56|3|2|0.25|5|1|1|16|0|0.7235343892256666|0.3961847999953155|1.801877706117564|-0.0948533274921937|1|0|False|1|1
35424|N-(1-hydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide|CC(C)(CO)NC(=O)C=Cc1ccccc1|16|219.284|1.5869|49.33|2|2|0.3076923076923077|4|1|1|16|0|0.7554008366507714|0.3077344219962138|2.074598475348332|-0.2844525821404|1|0|False|1|1
35427|N-(2-hydroxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide|COc1cc(C=CC(=O)NCCO)cc(OC)c1OC|20|281.308|0.8341|77.02000000000001|5|2|0.3571428571428571|7|1|1|20|0|0.7240522496609506|0.5269884983838753|2.0337781730138147|0.17633958678856|1|0|False|1|1
35429|N-(3-hydroxypropyl)-3-phenylprop-2-enamide|O=C(C=Cc1ccccc1)NCCCO|15|205.257|1.1984|49.33|2|2|0.25|5|1|1|15|0|0.5602397167420692|0.3085308820115154|1.7818186286429132|-0.06438865147266|1|0|False|1|1
35430|N-(2-hydroxypropyl)-3-phenylprop-2-enamide|CC(O)CNC(=O)C=Cc1ccccc1|15|205.257|1.1968000000000003|49.33|2|2|0.25|4|1|1|15|2|0.7254750749144484|0.3010480314048047|2.305364761151848|0.0272875755635533|1|0|False|1|1
35431|N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylprop-2-enamide|CC(CO)(CO)NC(=O)C=Cc1ccccc1|17|235.28300000000004|0.5592999999999997|69.56|3|3|0.3076923076923077|5|1|1|17|0|0.6530708136194578|0.3708930311881191|2.3063605261940747|0.1048849542419764|1|0|False|1|1
35432|N-(2-hydroxyethyl)-N-methyl-3-phenylprop-2-enamide|CN(CCO)C(=O)C=Cc1ccccc1|15|205.257|1.1505|40.54|2|1|0.25|4|1|1|15|0|0.7490020252454874|0.282281082940822|1.963026525397325|-0.47800008335156|1|0|False|1|1
35433|N,N-bis(2-hydroxyethyl)-3-phenylprop-2-enamide|O=C(C=Cc1ccccc1)N(CCO)CCO|17|235.283|0.5130000000000001|60.77000000000001|3|2|0.3076923076923077|6|1|1|17|0|0.7063529590106576|0.405377391737339|2.0937925433790188|-0.4654653535451528|1|0|False|1|1
35434|N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide|CC(CO)NC(=O)C=Cc1ccccc1|15|205.257|1.1968000000000003|49.33|2|2|0.25|4|1|1|15|2|0.7254750749144484|0.3010480314048047|2.31707135455844|-0.1792307130255933|1|0|False|1|1
35435|N-(1,3-dihydroxypropan-2-yl)-3-phenylprop-2-enamide|O=C(C=Cc1ccccc1)NC(CO)CO|16|221.256|0.1692|69.56|3|3|0.25|5|1|1|16|0|0.6206826178868515|0.3621876941406892|2.035631552271409|0.0417943757381062|1|0|False|1|1
35436|N,N-bis(2-hydroxyethyl)-3-(4-methoxyphenyl)prop-2-enamide|COc1ccc(C=CC(=O)N(CCO)CCO)cc1|19|265.3089999999999|0.5215999999999996|70.0|4|2|0.3571428571428571|7|1|1|19|0|0.7052440997802845|0.4942548888011265|2.109839654700133|-0.4178886448345156|1|0|False|1|1
35437|3-(4-chlorophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide|O=C(C=Cc1ccc(Cl)cc1)N(CCO)CCO|18|269.72799999999995|1.1663999999999997|60.77000000000001|3|2|0.3076923076923077|6|1|1|18|0|0.7623191938454804|0.4267197195124096|2.153451733684223|-0.7359067056923333|1|0|False|1|1
35438|3-(3,4-dimethoxyphenyl)-N-(2-hydroxyethyl)prop-2-enamide|COc1ccc(C=CC(=O)NCCO)cc1OC|18|251.28199999999995|0.8254999999999999|67.79|4|2|0.3076923076923077|6|1|1|18|0|0.7346729703377917|0.4898299373784083|1.8840498875303733|0.0165553621971222|1|0|False|1|1
35441|N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide|O=C(C=Cc1ccccc1)NC(CO)(CO)CO|18|251.282|-0.4682999999999997|89.79|4|4|0.3076923076923077|6|1|1|18|0|0.5146264406900316|0.3337358202681749|2.4023668106073|0.0107673833628555|1|0|False|1|1
35442|3-(4-chlorophenyl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide|CN(CCO)C(=O)C=Cc1ccc(Cl)cc1|16|239.702|1.8039|40.54|2|1|0.25|4|1|1|16|0|0.8144662167871455|0.2960869319871647|2.0298344893343465|-0.7814631839042374|1|0|False|1|1
35443|N-(2,3-dihydroxypropyl)-3-phenylprop-2-enamide|O=C(C=Cc1ccccc1)NCC(O)CO|16|221.256|0.1692|69.56|3|3|0.25|5|1|1|16|2|0.6206826178868515|0.3621876941406892|2.400039238575383|0.1926648377751625|1|0|False|1|1
35444|N-(2-hydroxyethyl)-N,3-diphenylprop-2-enamide|O=C(C=Cc1ccccc1)N(CCO)c1ccccc1|20|267.328|2.7253000000000016|40.540000000000006|2|1|0.1176470588235294|5|2|2|20|0|0.8461643308076023|0.4471871276286767|1.9421285274869275|-0.72249097619393|1|0|False|1|1
35446|N-(2-hydroxyethyl)-3-phenylbut-2-enamide|CC(=CC(=O)NCCO)c1ccccc1|15|205.25700000000003|1.1984|49.33|2|2|0.25|4|1|1|15|0|0.7255130395272382|0.3010582163467951|1.970895756166552|-0.3132182269768533|1|0|False|1|1
35447|N-(2-hydroxyethyl)-3-(4-methylphenyl)prop-2-enamide|Cc1ccc(C=CC(=O)NCCO)cc1|15|205.257|1.11672|49.33|2|2|0.25|4|1|1|15|0|0.723503143353374|0.3005338190448532|1.8207836682544656|-0.2683065676958733|1|0|False|1|1
35448|N-(2-hydroxyethyl)-3-(2-methylphenyl)prop-2-enamide|Cc1ccccc1C=CC(=O)NCCO|15|205.257|1.11672|49.33|2|2|0.25|4|1|1|15|0|0.723503143353374|0.3005338190448532|1.944901250672048|-0.4977568986719065|1|0|False|1|1
35455|4-(3-methylbut-2-enyl)-1,2-diphenylpyrazolidine-3,5-dione|CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O|24|320.3920000000001|3.953900000000002|40.620000000000005|2|0|0.2|4|3|2|24|0|0.6319230176826856|0.3901577643634803|2.5083097270669423|0.5540838185112753|1|0|True|1|1
35457|4-[(5,7-diaminopyrido[3,4-b]pyrazin-3-yl)methyl-methylamino]benzoic acid|CN(Cc1cnc2cc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1|24|324.344|1.5238|131.25|7|3|0.125|4|3|3|24|0|0.6580084036227644|0.5737357564142838|2.576482402153049|-0.6739290148006708|1|0|False|1|1
35460|3-tetradecylbenzenesulfonic acid|CCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1|24|354.55600000000004|6.176900000000007|54.370000000000005|2|1|0.7|14|1|1|24|0|0.3205733668533961|0.2788899540866692|1.9447285053474843|-0.2265119306629916|0|0|False|1|1
35461|3,3-diphenylprop-2-enyl(diethyl)azanium;chloride|CC[NH+](CC)CC=C(c1ccccc1)c1ccccc1|20|266.408|3.043000000000001|4.44|0|1|0.2631578947368421|6|2|2|20|0|0.8194757061230673|0.3817730619742597|2.922994840484275|-0.008888037523895|1|0|False|1|1
35462|N,N-diethyl-3,3-diphenylprop-2-en-1-amine|CCN(CC)CC=C(c1ccccc1)c1ccccc1|20|265.40000000000003|4.460100000000004|3.24|1|0|0.2631578947368421|6|2|2|20|0|0.7450687049813032|0.3570204890433573|1.953752134913984|-0.3387052660191449|1|0|False|1|1
35463|15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene|c1cc2ccc3cccc4sc(c1)c2c34|15|208.285|4.645500000000001|0.0|1|0|0.0|0|4|4|15|0|0.3690288109937796|0.2485255218374152|2.0568438880346864|-0.6481140469182399|1|0|False|1|1
35464|(4-octoxynaphthalene-1-carboximidoyl)-di(propan-2-yl)azanium;chloride|CCCCCCCCOc1ccc(C(=N)[NH+](C(C)C)C(C)C)c2ccccc12|28|383.6000000000002|5.606170000000005|37.52|2|2|0.56|11|2|2|28|0|0.2954669300536057|0.3753601519612172|2.9345335801656205|-0.0636614078490214|0|0|False|1|1
35465|4-octoxy-N,N-di(propan-2-yl)naphthalene-1-carboximidamide|CCCCCCCCOc1ccc(C(=N)N(C(C)C)C(C)C)c2ccccc12|28|382.59200000000016|7.023270000000007|36.32|2|1|0.56|11|2|2|28|0|0.257315830974745|0.3630601835064552|2.3964454144851484|-0.3163189643097358|0|0|False|1|1
35466|dibutyl-(4-octoxynaphthalene-1-carboximidoyl)azanium;chloride|CCCCCCCCOc1ccc(C(=N)[NH+](CCCC)CCCC)c2ccccc12|30|411.6540000000003|6.389570000000007|37.52|2|2|0.5925925925925926|15|2|2|30|0|0.1988217999516412|0.379210324656388|3.089114998748924|-0.0516732411412366|0|0|False|1|1
35467|N,N-dibutyl-4-octoxynaphthalene-1-carboximidamide|CCCCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12|30|410.6460000000003|7.806670000000008|36.32|2|1|0.5925925925925926|15|2|2|30|0|0.1845680295813669|0.3630254539789313|2.370842547943914|-0.30630819578067|0|0|False|1|1
35468|(4-nonoxynaphthalene-1-carboximidoyl)-dipropylazanium;chloride|CCCCCCCCCOc1ccc(C(=N)[NH+](CCC)CCC)c2ccccc12|29|397.6270000000002|5.999470000000006|37.52|2|2|0.5769230769230769|14|2|2|29|0|0.2289235602642347|0.3767241634871546|3.104091983615758|-0.0534550770426586|0|0|False|1|1
35469|4-nonoxy-N,N-dipropylnaphthalene-1-carboximidamide|CCCCCCCCCOc1ccc(C(=N)N(CCC)CCC)c2ccccc12|29|396.61900000000026|7.416570000000008|36.32|2|1|0.5769230769230769|14|2|2|29|0|0.2048322908728964|0.362603112905556|2.356724977128268|-0.377164593920969|0|0|False|1|1
35470|dibutyl-(4-nonoxynaphthalene-1-carboximidoyl)azanium;chloride|CCCCCCCCCOc1ccc(C(=N)[NH+](CCCC)CCCC)c2ccccc12|31|425.6810000000003|6.779670000000007|37.52|2|2|0.6071428571428571|16|2|2|31|0|0.1735531322077712|0.380737008185629|3.08490646937595|-0.0500063623947451|0|0|False|1|1
35471|N,N-dibutyl-4-nonoxynaphthalene-1-carboximidamide|CCCCCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12|31|424.67300000000034|8.196770000000008|36.32|2|1|0.6071428571428571|16|2|2|31|0|0.1673883466765647|0.3625404979799956|2.3908454494969504|-0.296427286239358|0|0|False|1|1
35472|dibutyl-(4-decoxynaphthalene-1-carboximidoyl)azanium;chloride|CCCCCCCCCCOc1ccc(C(=N)[NH+](CCCC)CCCC)c2ccccc12|32|439.7080000000004|7.169770000000008|37.52|2|2|0.6206896551724138|17|2|2|32|0|0.1529630311889545|0.3811591465554687|3.083216424670184|-0.0484436635699093|0|0|False|1|1
35473|N,N-dibutyl-4-decoxynaphthalene-1-carboximidamide|CCCCCCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12|32|438.7000000000004|8.586870000000006|36.32|2|1|0.6206896551724138|17|2|2|32|0|0.152416382837371|0.361289062530256|2.4117878293524573|-0.2871639335443781|0|0|False|1|1
35474|(4-heptoxynaphthalene-1-carboximidoyl)-dipropylazanium;chloride|CCCCCCCOc1ccc(C(=N)[NH+](CCC)CCC)c2ccccc12|27|369.57300000000015|5.219270000000004|37.52|2|2|0.5416666666666666|12|2|2|27|0|0.3003697912259994|0.3697621758836607|3.1282236641357244|-0.0574147123791518|0|0|False|1|1
35475|4-heptoxy-N,N-dipropylnaphthalene-1-carboximidamide|CCCCCCCOc1ccc(C(=N)N(CCC)CCC)c2ccccc12|27|368.56500000000017|6.636370000000007|36.32|2|1|0.5416666666666666|12|2|2|27|0|0.2589703494126801|0.3590461908721081|2.3226202675323275|-0.4051027119891889|0|0|False|1|1
35476|dibutyl-(4-heptoxynaphthalene-1-carboximidoyl)azanium;chloride|CCCCCCCOc1ccc(C(=N)[NH+](CCCC)CCCC)c2ccccc12|29|397.6270000000002|5.999470000000006|37.52|2|2|0.5769230769230769|14|2|2|29|0|0.2289235602642347|0.3767241634871546|3.096097915033737|-0.0534550770426586|0|0|False|1|1
35477|N,N-dibutyl-4-heptoxynaphthalene-1-carboximidamide|CCCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12|29|396.6190000000002|7.416570000000008|36.32|2|1|0.5769230769230769|14|2|2|29|0|0.2048322908728964|0.362603112905556|2.3518638093803528|-0.3168705473593137|0|0|False|1|1
35478|(4-heptoxynaphthalene-1-carboximidoyl)-diheptylazanium;chloride|CCCCCCCOc1ccc(C(=N)[NH+](CCCCCCC)CCCCCCC)c2ccccc12|35|481.7890000000005|8.340070000000008|37.52|2|2|0.65625|20|2|2|35|0|0.1112594022947468|0.375678284245961|3.0920934991945064|-0.0442913495496314|0|0|False|1|1
35479|4-heptoxy-N,N-diheptylnaphthalene-1-carboximidamide|CCCCCCCOc1ccc(C(=N)N(CCCCCCC)CCCCCCC)c2ccccc12|35|480.78100000000046|9.75717|36.32|2|1|0.65625|20|2|2|35|0|0.1162328878678878|0.3547149068265569|2.479483445881483|-0.2015173249628028|0|0|False|1|1
35480|(4-heptoxynaphthalene-1-carboximidoyl)-dioctylazanium;chloride|CCCCCCCC[NH+](CCCCCCCC)C(=N)c1ccc(OCCCCCCC)c2ccccc12|37|509.8430000000003|9.120270000000003|37.52|2|2|0.6764705882352942|22|2|2|37|0|0.0926441931147735|0.3677758719221766|3.1064600646772096|-0.0418972225469486|0|0|False|1|1
35483|1,1-dimethyl-3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]urea|Cc1nc(NC(=O)N(C)C)nc(C(Cl)(Cl)Cl)n1|17|298.561|2.10022|71.01|4|1|0.5|1|1|1|17|0|0.806041259261573|0.413794659928385|2.9217550433790187|-1.3857420885609175|1|0|False|1|1
35484|1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylurea|Cc1nc(NC(=O)Nc2ccccc2)nc(C(Cl)(Cl)Cl)n1|21|346.605|3.6507200000000015|79.8|4|2|0.1666666666666666|2|2|2|21|0|0.8134369816978784|0.6780761332412055|2.3876489254719573|-1.489469788650705|1|0|False|1|1
35485|1-(2-chlorophenyl)-3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]urea|Cc1nc(NC(=O)Nc2ccccc2Cl)nc(C(Cl)(Cl)Cl)n1|22|381.05|4.304120000000001|79.8|4|2|0.1666666666666666|2|2|2|22|0|0.7606162726853531|0.6997859766322119|2.481517203340603|-1.7335622055114912|1|0|False|1|1
35486|1-(3-chlorophenyl)-3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]urea|Cc1nc(NC(=O)Nc2cccc(Cl)c2)nc(C(Cl)(Cl)Cl)n1|22|381.05|4.304120000000001|79.8|4|2|0.1666666666666666|2|2|2|22|0|0.7606162726853531|0.6997859766322119|2.493574895648296|-1.784421459112082|1|0|False|1|1
35487|1-(4-chlorophenyl)-3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]urea|Cc1nc(NC(=O)Nc2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1|22|381.05|4.304120000000001|79.8|4|2|0.1666666666666666|2|2|2|22|0|0.7606162726853531|0.6997859766322119|2.4365241264175257|-1.6311715773719|1|0|False|1|1
35488|1-(2,4-dichlorophenyl)-3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]urea|Cc1nc(NC(=O)Nc2ccc(Cl)cc2Cl)nc(C(Cl)(Cl)Cl)n1|23|415.49500000000006|4.957520000000001|79.8|4|2|0.1666666666666666|2|2|2|23|0|0.6798227749132048|0.7169005353798212|2.5625298474155205|-1.7937377053792958|1|0|False|1|1
35489|1-(4-methylphenyl)-3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]urea|Cc1ccc(NC(=O)Nc2nc(C)nc(C(Cl)(Cl)Cl)n2)cc1|22|360.632|3.9591400000000014|79.8|4|2|0.2307692307692307|2|2|2|22|0|0.794453991161388|0.6875825312831955|2.4202433571867576|-1.5370520963992638|1|0|False|1|1
35490|1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-(3-nitrophenyl)urea|Cc1nc(NC(=O)Nc2cccc([N+](=O)[O-])c2)nc(C(Cl)(Cl)Cl)n1|24|391.602|3.5589200000000014|122.94|6|2|0.1666666666666666|3|2|2|24|0|0.4682786839430221|0.6821716082237|2.589803928250374|-1.8474268548471164|1|0|False|1|1
35491|3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-1,1-dimethylurea|CN(C)C(=O)Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|20|401.896|3.618500000000001|71.01|4|1|0.5|1|1|1|20|0|0.7294027867854335|0.4605472133024503|3.227739324803201|-0.88947577190958|1|0|False|1|1
35492|1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylurea|O=C(Nc1ccccc1)Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|24|449.94|5.1690000000000005|79.8|4|2|0.1666666666666666|2|2|2|24|0|0.6197137558910801|0.7286653549651788|2.7189523306172365|-1.0650426178900416|0|0|False|1|1
35493|1-[4-methyl-6-(phenylcarbamoylamino)-1,3,5-triazin-2-yl]-3-phenylurea|Cc1nc(NC(=O)Nc2ccccc2)nc(NC(=O)Nc2ccccc2)n1|27|363.3810000000001|3.468020000000001|120.93|5|4|0.0555555555555555|4|3|3|27|0|0.5654617714525428|0.5850541496627502|2.0090123523705667|-1.0791708135056222|1|0|False|1|1
35494|1-phenyl-3-[4-(phenylcarbamoylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]urea|O=C(Nc1ccccc1)Nc1nc(NC(=O)Nc2ccccc2)nc(C(Cl)(Cl)Cl)n1|30|466.716|4.986300000000001|120.93|5|4|0.0555555555555555|4|3|3|30|0|0.4037962549725453|0.6222814403434661|2.361998738620544|-0.9122023450982|1|0|False|1|1
35495|1-[4-ethyl-6-(phenylcarbamoylamino)-1,3,5-triazin-2-yl]-3-phenylurea|CCc1nc(NC(=O)Nc2ccccc2)nc(NC(=O)Nc2ccccc2)n1|28|377.4080000000001|3.722000000000001|120.93|5|4|0.1052631578947368|5|3|3|28|0|0.5398593161888956|0.6073369151328517|2.0773118181669368|-1.1771529281820283|1|0|False|1|1
35496|1-phenyl-3-[4-phenyl-6-(phenylcarbamoylamino)-1,3,5-triazin-2-yl]urea|O=C(Nc1ccccc1)Nc1nc(NC(=O)Nc2ccccc2)nc(-c2ccccc2)n1|32|425.45200000000006|4.826600000000003|120.93|5|4|0.0|5|4|4|32|0|0.3650254247968028|0.5568520556027795|1.9799986477969096|-1.0407579419689998|1|1|False|1|1
35497|1-[4,6-bis(phenylcarbamoylamino)-1,3,5-triazin-2-yl]-3-phenylurea|O=C(Nc1ccccc1)Nc1nc(NC(=O)Nc2ccccc2)nc(NC(=O)Nc2ccccc2)n1|36|483.4920000000001|4.803600000000001|162.06|6|6|0.0|6|4|4|36|0|0.2306594084836157|0.3070750976023385|1.8877553784831|-0.6738395319442222|0|1|False|1|1
35501|2-azido-4,6-bis(trichloromethyl)-1,3,5-triazine|[N-]=[N+]=Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|356.815|4.4668|87.43|4|0|0.4|1|1|1|17|0|0.321701795053835|0.3716287486721449|3.848418330092304|-0.2459804889108764|1|0|True|1|1
35502|1-hydroxy-6-imino-4-(trichloromethyl)-1,3,5-triazin-2-amine|N=c1nc(C(Cl)(Cl)Cl)nc(N)n1O|13|244.469|0.4037700000000001|100.81000000000002|6|3|0.25|0|1|1|13|0|0.4541551861607579|0.3133978697137462|3.802922267491344|-0.1161372867932461|1|0|False|1|1
35503|1-hydroxy-6-methyl-4-(trichloromethyl)-1,3,5-triazin-2-imine|Cc1nc(C(Cl)(Cl)Cl)nc(=N)n1O|13|243.481|1.1299899999999996|74.79|5|2|0.4|0|1|1|13|0|0.5297246020228622|0.3864494250327742|3.781355833924909|-0.322704885930177|1|0|False|1|1
35504|1,3,5-tris(4-chlorophenyl)-1,3,5-triazinane|Clc1ccc(N2CN(c3ccc(Cl)cc3)CN(c3ccc(Cl)cc3)C2)cc1|27|418.7550000000001|6.3525000000000045|9.72|3|0|0.1428571428571428|3|4|3|27|0|0.4902804782278769|0.3864390806580798|1.888672991021872|-0.5296245237610037|0|0|False|1|1
35509|2,4,4,6-tetraphenyl-1H-1,3,5-triazine|c1ccc(C2=NC(c3ccccc3)(c3ccccc3)N=C(c3ccccc3)N2)cc1|30|387.4860000000001|5.384500000000005|36.75|3|1|0.037037037037037|4|5|4|30|0|0.5011163897897146|0.5757180355677592|2.221888764153803|-0.1317910592070867|0|0|False|1|1
35510|1-(4-chlorophenyl)-2-methyl-2H-1,3,5-triazine-4,6-diamine|CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1|16|237.69400000000005|1.1354000000000004|79.99999999999999|5|2|0.2|1|2|1|16|2|0.7686375753477352|0.4009179942742512|3.192040357456503|-0.5897922704037251|1|0|False|1|1
35511|1-(4-chlorophenyl)-2-propan-2-yl-2H-1,3,5-triazine-4,6-diamine|CC(C)C1N=C(N)N=C(N)N1c1ccc(Cl)cc1|18|265.748|1.7715|79.99999999999999|5|2|0.3333333333333333|2|2|1|18|2|0.8552300602487979|0.4492477230077339|3.284907821872027|-0.4984814418967278|1|0|False|1|1
35512|1-(3,4-dichlorophenyl)-2-propan-2-yl-2H-1,3,5-triazine-4,6-diamine|CC(C)C1N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1|19|300.193|2.424900000000001|79.99999999999999|5|2|0.3333333333333333|2|2|1|19|2|0.8799185533958995|0.470570707485595|3.395482331185958|-0.7340827845201631|1|0|False|1|1
35513|6,6-dimethyl-1-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine|CC1(C)N=C(N)N=C(N)N1c1cccc([N+](=O)[O-])c1|19|262.273|0.7803|123.14|7|2|0.2727272727272727|2|2|1|19|0|0.6017515478369339|0.3372284343885265|2.7204190792711245|-0.9878482403719212|1|0|False|1|1
35530|(4-butoxynaphthalene-1-carboximidoyl)-dioctylazanium;chloride|CCCCCCCC[NH+](CCCCCCCC)C(=N)c1ccc(OCCCC)c2ccccc12|34|467.76200000000017|7.949970000000009|37.52|2|2|0.6451612903225806|19|2|2|34|0|0.1227184481228164|0.3785396525823732|3.091654090853158|-0.0630761998599529|0|0|False|1|1
35531|4-butoxy-N,N-dioctylnaphthalene-1-carboximidamide|CCCCCCCCN(CCCCCCCC)C(=N)c1ccc(OCCCC)c2ccccc12|34|466.7540000000002|9.36707|36.32000000000001|2|1|0.6451612903225806|19|2|2|34|0|0.1270944662579458|0.3571962059459394|2.4602906685611625|-0.2249264686676293|0|0|False|1|1
35532|(4-ethoxynaphthalene-1-carboximidoyl)-diheptylazanium;chloride|CCCCCCC[NH+](CCCCCCC)C(=N)c1ccc(OCC)c2ccccc12|30|411.6540000000001|6.389570000000006|37.52|2|2|0.5925925925925926|15|2|2|30|0|0.1988217999516413|0.379210324656388|3.081734676745345|-0.1254695285621466|0|0|False|1|1
35533|4-ethoxy-N,N-diheptylnaphthalene-1-carboximidamide|CCCCCCCN(CCCCCCC)C(=N)c1ccc(OCC)c2ccccc12|30|410.6460000000001|7.806670000000009|36.32000000000001|2|1|0.5925925925925926|15|2|2|30|0|0.184568029581367|0.3630254539789313|2.36227403273819|-0.3088998332108467|0|0|False|1|1
35534|diheptyl-(4-propoxynaphthalene-1-carboximidoyl)azanium;chloride|CCCCCCC[NH+](CCCCCCC)C(=N)c1ccc(OCCC)c2ccccc12|31|425.68100000000015|6.779670000000007|37.52|2|2|0.6071428571428571|16|2|2|31|0|0.1735531322077712|0.380737008185629|3.1018532282350684|-0.0935800355434645|0|0|False|1|1
35535|N,N-diheptyl-4-propoxynaphthalene-1-carboximidamide|CCCCCCCN(CCCCCCC)C(=N)c1ccc(OCCC)c2ccccc12|31|424.6730000000002|8.196770000000008|36.32000000000001|2|1|0.6071428571428571|16|2|2|31|0|0.1673883466765647|0.3625404979799957|2.406644066610177|-0.2710932335905936|0|0|False|1|1
35536|2,4-bis(1,1-dichloroethyl)-6-methylsulfanyl-1,3,5-triazine|CSc1nc(C(C)(Cl)Cl)nc(C(C)(Cl)Cl)n1|16|321.06|3.8941000000000017|38.67|4|0|0.625|3|1|1|16|0|0.6252340172550515|0.3677976271949479|3.558760107618501|-0.7310529046914187|1|0|False|1|1
35537|2-phenylsulfanyl-4,6-bis(1,1,2-trichloroethyl)-1,3,5-triazine|ClCC(Cl)(Cl)c1nc(Sc2ccccc2)nc(C(Cl)(Cl)CCl)n1|23|452.021|5.761200000000002|38.67|4|0|0.3076923076923077|6|2|2|23|0|0.5230541016010847|0.6231036059377671|3.5143881246221857|-0.6966858173633087|0|0|False|1|1
35538|2-methylsulfanyl-4,6-bis(1,1,2,2,2-pentachloroethyl)-1,3,5-triazine|CSc1nc(C(Cl)(Cl)C(Cl)(Cl)Cl)nc(C(Cl)(Cl)C(Cl)(Cl)Cl)n1|22|527.73|6.5947|38.67|4|0|0.625|3|1|1|22|0|0.3281838382869238|0.4043319771586687|3.941728381327636|-0.5607576683457136|0|0|False|1|1
35539|2,4-diphenyl-6-phenylsulfanyl-1,3,5-triazine|c1ccc(Sc2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1|25|341.439|5.356800000000004|38.67|4|0|0.0|4|4|4|25|0|0.5009451567915065|0.5458339930002107|1.8740701222957623|-0.920566203353004|0|0|False|1|1
35550|2,2,2-trichloro-1-[[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethanol|Cc1nc(NC(O)C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|374.87|3.1072200000000003|70.93|5|2|0.5714285714285714|2|1|1|18|2|0.6144704756967891|0.507266766226199|3.817780369820973|-0.6518360440564277|1|0|False|1|1
35554|2-N,4-N,6-N-trimethyl-1,3,5-triazine-2,4,6-tricarboxamide|CNC(=O)c1nc(C(=O)NC)nc(C(=O)NC)n1|18|252.234|-2.049599999999998|125.97|6|3|0.3333333333333333|3|1|1|18|0|0.5681206618622668|0.3456293509946584|2.755402170537496|-0.4705755592002666|1|0|False|1|1
35558|2-isothiocyanato-4,6-bis(trichloromethyl)-1,3,5-triazine|S=C=Nc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|372.879|4.2593|51.03|5|0|0.3333333333333333|1|1|1|17|0|0.4196287019069479|0.3706152112468797|3.885057141281116|-0.5234851359445235|1|0|False|1|1
35561|1,1-dichloro-N-[4-chloro-6-(dichloromethylideneamino)-1,3,5-triazin-2-yl]methanimine|ClC(Cl)=Nc1nc(Cl)nc(N=C(Cl)Cl)n1|15|307.355|3.4552|63.39|5|0|0.0|2|1|1|15|0|0.7860274893728703|0.3896158660518936|3.848956580342378|-0.4794213736911267|1|0|False|1|1
35562|1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-propan-2-ylurea|Cc1nc(NC(=O)NC(C)C)nc(C(Cl)(Cl)Cl)n1|18|312.588|2.53662|79.8|4|2|0.5555555555555556|2|1|1|18|0|0.8224481486088071|0.4603579708294717|2.758449468545108|-1.5781754725345054|1|0|False|1|1
35564|6-diethoxyphosphinothioylsulfanyl-1,3,5-triazine-2,4-diamine|CCOP(=S)(OCC)Sc1nc(N)nc(N)n1|17|295.33000000000004|1.4255999999999998|109.17|9|2|0.5714285714285714|6|1|1|17|0|0.7527477418693622|0.332472501456049|3.3132565483957404|-0.5171352126316118|1|0|False|1|1
35565|2,4,6-tris(ethylsulfanyl)-1,3,5-triazine|CCSc1nc(SCC)nc(SCC)n1|15|261.441|3.207600000000001|38.67|6|0|0.6666666666666666|6|1|1|15|0|0.7322042758729108|0.3639234246470061|2.728469922060203|-1.0265372231484464|1|0|False|1|1
35566|2,4,6-tris(prop-2-enylsulfanyl)-1,3,5-triazine|C=CCSc1nc(SCC=C)nc(SCC=C)n1|18|297.47400000000005|3.7059000000000015|38.67|6|0|0.25|9|1|1|18|0|0.5109289085430561|0.3253381596038244|3.248225211885525|-0.6104039600539055|1|0|False|1|1
35568|2,4-diethoxy-6-(trichloromethyl)-1,3,5-triazine|CCOc1nc(OCC)nc(C(Cl)(Cl)Cl)n1|16|286.546|2.4957000000000003|57.13|5|0|0.625|4|1|1|16|0|0.7960068712337228|0.4230200454932339|2.846976382325076|-0.7783500874285436|1|0|False|1|1
35569|2,4-di(propan-2-yloxy)-6-(trichloromethyl)-1,3,5-triazine|CC(C)Oc1nc(OC(C)C)nc(C(Cl)(Cl)Cl)n1|18|314.6|3.272700000000002|57.13|5|0|0.7|4|1|1|18|0|0.7983148074776143|0.4387330532966053|2.9588858024239943|-0.6163889111034001|1|0|False|1|1
35570|2,4-dibutoxy-6-(trichloromethyl)-1,3,5-triazine|CCCCOc1nc(OCCCC)nc(C(Cl)(Cl)Cl)n1|20|342.65399999999994|4.056100000000003|57.13|5|0|0.75|8|1|1|20|0|0.526575289683527|0.4513778003650665|2.7108953758110186|-0.561893940257935|1|0|False|1|1
35571|2-(bromomethyl)-4,6-dimethoxy-1,3,5-triazine|COc1nc(CBr)nc(OC)n1|12|234.053|0.7837|57.13000000000001|5|0|0.5|3|1|1|12|0|0.7231416133667369|0.3678973924634354|2.925666036932313|-0.7355143572100583|1|0|False|1|1
35572|2-(dibromomethyl)-4,6-dimethoxy-1,3,5-triazine|COc1nc(OC)nc(C(Br)Br)n1|13|312.949|1.6771999999999998|57.13|5|0|0.5|3|1|1|13|0|0.7948003117441881|0.4075550307310994|3.1378428269319025|-0.5412191961586692|1|0|False|1|1
35573|2-methoxy-4-methyl-6-(trichloromethyl)-1,3,5-triazine|COc1nc(C)nc(C(Cl)(Cl)Cl)n1|13|242.493|2.01532|47.900000000000006|4|0|0.5|1|1|1|13|0|0.707002538069314|0.3034464380051624|2.939760564488463|-1.008422731536207|1|0|False|1|1
35574|2-ethoxy-4-methyl-6-(trichloromethyl)-1,3,5-triazine|CCOc1nc(C)nc(C(Cl)(Cl)Cl)n1|14|256.52|2.4054200000000003|47.900000000000006|4|0|0.5714285714285714|2|1|1|14|0|0.7625233348442638|0.3325612052470162|2.884602831014384|-1.166965818665121|1|0|False|1|1
35575|2-methyl-4-propan-2-yloxy-6-(trichloromethyl)-1,3,5-triazine|Cc1nc(OC(C)C)nc(C(Cl)(Cl)Cl)n1|15|270.547|2.793920000000001|47.900000000000006|4|0|0.625|2|1|1|15|0|0.7754448774248237|0.33905516832604|2.940839627679656|-0.9985946974877468|1|0|False|1|1
35576|2-butoxy-4-methyl-6-(trichloromethyl)-1,3,5-triazine|CCCCOc1nc(C)nc(C(Cl)(Cl)Cl)n1|16|284.574|3.185620000000002|47.900000000000006|4|0|0.6666666666666666|4|1|1|16|0|0.6291673847776168|0.3931527070013079|2.76738353796014|-0.945112429225856|1|0|False|1|1
35577|2-hexoxy-4-methyl-6-(trichloromethyl)-1,3,5-triazine|CCCCCCOc1nc(C)nc(C(Cl)(Cl)Cl)n1|18|312.628|3.965820000000004|47.900000000000006|4|0|0.7272727272727273|6|1|1|18|0|0.5889240225525653|0.4200861944506939|2.67507884828391|-0.6984297660566888|1|0|False|1|1
35578|2-methoxy-4,6-bis(trichloromethyl)-1,3,5-triazine|COc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|16|345.82800000000003|3.5336|47.900000000000006|4|0|0.5|1|1|1|16|0|0.7304309582591245|0.3427736718615179|3.2803038224402643|-0.4715208881337937|1|0|False|1|1
35579|2-ethoxy-4,6-bis(trichloromethyl)-1,3,5-triazine|CCOc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|17|359.855|3.923700000000001|47.900000000000006|4|0|0.5714285714285714|2|1|1|17|0|0.7506806900520836|0.3734027088389708|3.2213637846377594|-0.6336682447930411|1|0|False|1|1
35580|2-propoxy-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCOc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|373.882|4.313800000000001|47.900000000000006|4|0|0.625|3|1|1|18|0|0.7403909005589482|0.4085867450490549|3.1811077336842226|-0.6047136808142611|1|0|False|1|1
35581|2-prop-2-enoxy-4,6-bis(trichloromethyl)-1,3,5-triazine|C=CCOc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|371.86599999999993|4.089800000000001|47.900000000000006|4|0|0.375|3|1|1|18|0|0.5927640400591146|0.4077311411113611|3.387235720590933|-0.4449227282368833|1|0|False|1|1
35582|2-propan-2-yloxy-4,6-bis(trichloromethyl)-1,3,5-triazine|CC(C)Oc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|18|373.882|4.312200000000001|47.900000000000006|4|0|0.625|2|1|1|18|0|0.7244889324987223|0.3782936536822658|3.26303783401867|-0.5229866201381221|1|0|False|1|1
35583|2-butoxy-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCOc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|387.90899999999993|4.703900000000002|47.900000000000006|4|0|0.6666666666666666|4|1|1|19|0|0.5544121248388861|0.4357396447806565|3.0993692512168245|-0.5029809246201947|1|0|False|1|1
35584|2-pentoxy-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCCOc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|20|401.936|5.094000000000002|47.900000000000006|4|0|0.7|5|1|1|20|0|0.5086841699197586|0.4510695807885949|3.041638001487228|-0.4036494587355199|0|0|False|1|1
35585|2-hexoxy-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCCCOc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|21|415.963|5.484100000000002|47.900000000000006|4|0|0.7272727272727273|6|1|1|21|0|0.4552981660915507|0.4587082744325823|3.000692246805796|-0.3336464042471619|0|0|False|1|1
35586|2-dodecoxy-4,6-bis(trichloromethyl)-1,3,5-triazine|CCCCCCCCCCCCOc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|27|500.125|7.824700000000005|47.900000000000006|4|0|0.8235294117647058|12|1|1|27|0|0.2169921924222295|0.3383872225204332|2.879154028366088|-0.2595027588589037|0|0|False|1|1
35587|2-methoxy-4-phenyl-6-(trichloromethyl)-1,3,5-triazine|COc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|18|304.564|3.3739000000000017|47.900000000000006|4|0|0.1818181818181818|2|2|2|18|0|0.7981312100893071|0.4987780641883668|2.406127425991913|-0.9929165123046612|1|0|False|1|1
35588|2-ethoxy-4-phenyl-6-(trichloromethyl)-1,3,5-triazine|CCOc1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1|19|318.59099999999995|3.764000000000002|47.900000000000006|4|0|0.25|3|2|2|19|0|0.8084148587578486|0.5476091364824808|2.41502717284237|-1.1105538512013104|1|0|False|1|1
35589|2-(4-chlorophenyl)-4-methoxy-6-(trichloromethyl)-1,3,5-triazine|COc1nc(-c2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1|19|339.009|4.027300000000001|47.900000000000006|4|0|0.1818181818181818|2|2|2|19|0|0.7755392694702591|0.5176880301069631|2.464453973110317|-1.1526845908348369|1|0|False|1|1
35590|2-methoxy-4,6-bis(tribromomethyl)-1,3,5-triazine|COc1nc(C(Br)(Br)Br)nc(C(Br)(Br)Br)n1|16|612.534|4.4702|47.900000000000006|4|0|0.5|1|1|1|16|0|0.4398034087185885|0.3525018594013344|3.7567871245040543|-0.3842509995961312|0|0|False|1|1
35591|2-(diazomethyl)-4,6-bis(methylsulfanyl)-1,3,5-triazine|CSc1nc(C=[N+]=[N-])nc(SC)n1|13|213.291|0.9641|75.07000000000001|5|0|0.3333333333333333|3|1|1|13|0|0.3234228775182501|0.3741105811286535|3.79890513462421|-0.7009386386296999|1|0|True|1|1
35592|2,4,6-tris(phenylsulfanyl)-1,3,5-triazine|c1ccc(Sc2nc(Sc3ccccc3)nc(Sc3ccccc3)n2)cc1|27|405.5730000000001|6.325200000000004|38.67|6|0|0.0|6|4|4|27|0|0.3733626209643146|0.5737781930003635|2.01475070305343|-0.5520731920022629|0|0|False|1|1
35593|2,4-dipropoxy-6-(trichloromethyl)-1,3,5-triazine|CCCOc1nc(OCCC)nc(C(Cl)(Cl)Cl)n1|18|314.6|3.275900000000002|57.13|5|0|0.7|6|1|1|18|0|0.7542227062894807|0.4534323065765438|2.8141281418474886|-0.698115971779539|1|0|False|1|1
35598|6-(4-chlorophenyl)-1H-1,3,5-triazine-2,4-dione|O=c1nc(-c2ccc(Cl)cc2)[nH]c(=O)[nH]1|15|223.619|0.7785999999999997|78.61|3|2|0.0|1|2|2|15|0|0.7499285454773794|0.4599773887979945|2.19422103089183|-1.0992041355592663|1|0|False|1|1
35624|2,4-difluoro-6-phenoxy-1,3,5-triazine|Fc1nc(F)nc(Oc2ccccc2)n1|15|209.15500000000003|1.9420999999999995|47.900000000000006|4|0|0.0|2|2|2|15|0|0.7578293262512725|0.4446381212638894|2.34854492560177|-0.93757212554554|1|0|False|1|1
35625|2,4-dichloro-6-(2-methylpropoxy)-1,3,5-triazine|CC(C)COc1nc(Cl)nc(Cl)n1|13|222.075|2.2132|47.900000000000006|4|0|0.5714285714285714|3|1|1|13|0|0.7860210579666443|0.3456102393901532|2.4588432664923427|-0.7493066139605513|1|0|False|1|1
35626|2,4-dichloro-6-phenylmethoxy-1,3,5-triazine|Clc1nc(Cl)nc(OCc2ccccc2)n1|16|256.092|2.7574000000000005|47.900000000000006|4|0|0.1|3|2|2|16|0|0.8466138686012049|0.5092160443928151|2.005688274679436|-0.7109720933076936|1|0|False|1|1
35627|2,4-dichloro-6-(2-chlorophenoxy)-1,3,5-triazine|Clc1nc(Cl)nc(Oc2ccccc2Cl)n1|16|276.51000000000005|3.624100000000001|47.900000000000006|4|0|0.0|2|2|2|16|0|0.8402242806419801|0.4845013440367649|2.171988475348332|-1.0506775008437377|1|0|False|1|1
35628|2,4-dichloro-6-(4-chlorophenoxy)-1,3,5-triazine|Clc1ccc(Oc2nc(Cl)nc(Cl)n2)cc1|16|276.51|3.624100000000001|47.900000000000006|4|0|0.0|2|2|2|16|0|0.84022428064198|0.4845013440367649|2.092105398425256|-1.017957450099006|1|0|False|1|1
35629|2,4-dichloro-6-(2,4,5-trichlorophenoxy)-1,3,5-triazine|Clc1nc(Cl)nc(Oc2cc(Cl)c(Cl)cc2Cl)n1|18|345.40000000000003|4.9309|47.900000000000006|4|0|0.0|2|2|2|18|0|0.7241286725504992|0.5210971520943831|2.40744682316617|-0.954596640525822|1|0|False|1|1
35630|2,4-dichloro-6-(4-nitrophenoxy)-1,3,5-triazine|O=[N+]([O-])c1ccc(Oc2nc(Cl)nc(Cl)n2)cc1|18|287.06199999999995|2.8789000000000007|91.04|6|0|0.0|3|2|2|18|0|0.6363261184146679|0.5444737840694652|2.22898804137653|-1.2908976060695|1|0|False|1|1
35631|2,4-dichloro-6-naphthalen-1-yloxy-1,3,5-triazine|Clc1nc(Cl)nc(Oc2cccc3ccccc23)n1|19|292.12500000000006|4.123900000000003|47.900000000000006|4|0|0.0|2|3|3|19|0|0.7123696762972591|0.5427809418234317|2.100354398069973|-0.7506190773865314|1|0|False|1|1
35635|2,4-dichloro-6-propylsulfanyl-1,3,5-triazine|CCCSc1nc(Cl)nc(Cl)n1|12|224.116|2.6805000000000003|38.67|4|0|0.5|3|1|1|12|0|0.739580799436622|0.3295244664087348|2.555008694274971|-1.3753563513843916|1|0|False|1|1
35636|2,4-dichloro-6-propan-2-ylsulfanyl-1,3,5-triazine|CC(C)Sc1nc(Cl)nc(Cl)n1|12|224.116|2.6789000000000005|38.67|4|0|0.5|2|1|1|12|0|0.7236283680428787|0.3050889680862251|2.6613305037155293|-1.2530792586290165|1|0|False|1|1
35637|2-butylsulfanyl-4,6-dichloro-1,3,5-triazine|CCCCSc1nc(Cl)nc(Cl)n1|13|238.143|3.0706000000000016|38.67|4|0|0.5714285714285714|4|1|1|13|0|0.5964476746325573|0.353697511006718|2.466620519239596|-1.2861392723923613|1|0|False|1|1
35638|2,4-dichloro-6-(4-chlorophenyl)sulfanyl-1,3,5-triazine|Clc1ccc(Sc2nc(Cl)nc(Cl)n2)cc1|16|292.578|3.983000000000001|38.67|4|0|0.0|2|2|2|16|0|0.8389008325623931|0.4670173103562668|2.2915669368867952|-1.2914916931730689|1|0|False|1|1
35640|2,4-dichloro-6-(dichloromethyl)-1,3,5-triazine|Clc1nc(Cl)nc(C(Cl)Cl)n1|11|232.885|2.6546000000000003|38.67|3|0|0.25|1|1|1|11|0|0.6993524059274449|0.2466224651517452|3.1770358800638068|-0.5343329053776272|1|0|False|1|1
35641|2-(bromomethyl)-4,6-dichloro-1,3,5-triazine|Clc1nc(Cl)nc(CBr)n1|10|242.891|2.0733|38.67|3|0|0.25|1|1|1|10|0|0.7082728626264762|0.2474384155264847|3.053900135906283|-0.77298406723949|1|0|False|1|1
35642|2,4-dichloro-6-(dibromomethyl)-1,3,5-triazine|Clc1nc(Cl)nc(C(Br)Br)n1|11|321.787|2.9668|38.67|3|0|0.25|1|1|1|11|0|0.7464572065041964|0.2717425715823137|3.3288899914696435|-0.5399561759942636|1|0|False|1|1
35643|2,4-dichloro-6-(iodomethyl)-1,3,5-triazine|Clc1nc(Cl)nc(CI)n1|10|289.891|2.1134|38.67|3|0|0.25|1|1|1|10|0|0.5870917284444518|0.2607872694106913|3.252777058983206|-0.7428020147508899|1|0|False|1|1
35644|2,4-dichloro-6-(diiodomethyl)-1,3,5-triazine|Clc1nc(Cl)nc(C(I)I)n1|11|415.787|3.047|38.67|3|0|0.25|1|1|1|11|0|0.5225665847626829|0.2947868657318091|3.6062523256871497|-0.6328759818366273|1|0|False|1|1
35645|2,4-dichloro-6-(1,1-dichloroethyl)-1,3,5-triazine|CC(Cl)(Cl)c1nc(Cl)nc(Cl)n1|12|246.912|2.8287000000000004|38.67|3|0|0.4|1|1|1|12|0|0.7157746479762656|0.2507382062616476|3.172928161904116|-0.5024052187746416|1|0|False|1|1
35646|2,4-dichloro-6-(1,1,2-trichloroethyl)-1,3,5-triazine|ClCC(Cl)(Cl)c1nc(Cl)nc(Cl)n1|13|281.357|3.0476|38.67|3|0|0.4|2|1|1|13|0|0.7820690913210852|0.2798163436737607|3.513427080325568|-0.5076698957347616|1|0|False|1|1
35649|2-chloro-4,6-diethoxy-1,3,5-triazine|CCOc1nc(Cl)nc(OCC)n1|13|203.629|1.3224|57.13000000000001|5|0|0.5714285714285714|4|1|1|13|0|0.7389412408758456|0.3805604818335538|2.3694359038549795|-0.954655434666746|1|0|False|1|1
35650|2-chloro-4,6-di(propan-2-yloxy)-1,3,5-triazine|CC(C)Oc1nc(Cl)nc(OC(C)C)n1|15|231.683|2.0994|57.13000000000001|5|0|0.6666666666666666|4|1|1|15|0|0.7943957454332284|0.3970599325631262|2.5288781188039167|-0.7367946434448134|1|0|False|1|1
35651|2-chloro-4,6-bis(2-chlorophenoxy)-1,3,5-triazine|Clc1nc(Oc2ccccc2Cl)nc(Oc2ccccc2Cl)n1|23|368.607|5.416400000000001|57.13000000000001|5|0|0.0|4|3|3|23|0|0.615459909429027|0.7197438507967447|2.205850961785023|-0.7909152719656869|0|0|False|1|1
35652|2-chloro-4,6-bis(4-chlorophenoxy)-1,3,5-triazine|Clc1ccc(Oc2nc(Cl)nc(Oc3ccc(Cl)cc3)n2)cc1|23|368.607|5.416400000000003|57.13000000000001|5|0|0.0|4|3|3|23|0|0.6154599094290267|0.7197438507967447|2.066145196089132|-0.7681534975345695|0|0|False|1|1
35653|2-chloro-4,6-bis(4-methylphenoxy)-1,3,5-triazine|Cc1ccc(Oc2nc(Cl)nc(Oc3ccc(C)cc3)n2)cc1|23|327.7710000000001|4.726440000000004|57.13000000000001|5|0|0.1176470588235294|4|3|3|23|0|0.6931909238061229|0.6937351892270383|2.0673180946521548|-0.7442869615570824|1|0|False|1|1
35654|2-chloro-4,6-bis(4-nitrophenoxy)-1,3,5-triazine|O=[N+]([O-])c1ccc(Oc2nc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)cc1|27|389.71100000000007|3.926000000000003|143.41000000000005|9|0|0.0|6|3|3|27|0|0.4518170018041376|0.4390321581524695|2.3494322371416647|-0.9117173389245186|0|0|False|1|1
35655|2-chloro-4-ethoxy-6-ethylsulfanyl-1,3,5-triazine|CCOc1nc(Cl)nc(SCC)n1|13|219.697|2.0357|47.900000000000006|5|0|0.5714285714285714|4|1|1|13|0|0.7256961835675753|0.3759223673678156|2.5518320577011337|-1.858180997531285|1|0|False|1|1
35656|2-butoxy-4-butylsulfanyl-6-chloro-1,3,5-triazine|CCCCOc1nc(Cl)nc(SCCCC)n1|17|275.80499999999995|3.5961000000000016|47.900000000000006|5|0|0.7272727272727273|8|1|1|17|0|0.5358607897773179|0.4037629813222675|2.418960812609788|-1.3396657445656883|1|0|False|1|1
35657|2-chloro-4,6-bis(ethylsulfanyl)-1,3,5-triazine|CCSc1nc(Cl)nc(SCC)n1|13|235.765|2.749000000000001|38.67|5|0|0.5714285714285714|4|1|1|13|0|0.750803238839093|0.3648979613842424|2.6965089807780576|-1.3970611389482843|1|0|False|1|1
35659|2-chloro-4-methyl-6-(trichloromethyl)-1,3,5-triazine|Cc1nc(Cl)nc(C(Cl)(Cl)Cl)n1|12|246.912|2.66012|38.67|3|0|0.4|0|1|1|12|0|0.6611130495902084|0.2400005060905954|3.031188211531907|-1.030259857697058|1|0|False|1|1
35661|2-chloro-4,6-bis(chloromethyl)-1,3,5-triazine|ClCc1nc(Cl)nc(CCl)n1|11|212.467|2.0026|38.67|3|0|0.4|2|1|1|11|0|0.7040161914876324|0.2572583126773796|3.1480603362972293|-0.8109481856613545|1|0|False|1|1
35662|2-chloro-4,6-bis(dichloromethyl)-1,3,5-triazine|Clc1nc(C(Cl)Cl)nc(C(Cl)Cl)n1|13|281.357|3.4774000000000003|38.67|3|0|0.4|2|1|1|13|0|0.7790163994879447|0.2805336332972364|3.632113053176247|-0.4934681447026077|1|0|False|1|1
35663|2-chloro-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|15|350.247|4.1784|38.67|3|0|0.4|0|1|1|15|0|0.6591896674722114|0.2692876462996227|3.360349313135901|-0.4565476218383267|1|0|False|1|1
35664|2-chloro-4,6-bis(1,1-dichloroethyl)-1,3,5-triazine|CC(Cl)(Cl)c1nc(Cl)nc(C(C)(Cl)Cl)n1|15|309.411|3.8256000000000014|38.67|3|0|0.5714285714285714|2|1|1|15|0|0.7794648049948787|0.2894965413447605|3.553051337427398|-0.3818555086421133|1|0|False|1|1
35666|2-chloro-4-(diazomethyl)-6-phenyl-1,3,5-triazine|[N-]=[N+]=Cc1nc(Cl)nc(-c2ccccc2)n1|16|231.646|1.8407|75.07000000000001|3|0|0.0|2|2|2|16|0|0.4496182517246092|0.4212288859760361|2.9390033248466594|-0.8438505195805936|1|0|True|1|1
35667|2-chloro-4-(4-chlorophenyl)-6-phenyl-1,3,5-triazine|Clc1ccc(-c2nc(Cl)nc(-c3ccccc3)n2)cc1|20|302.16400000000004|4.512400000000003|38.67|3|0|0.0|2|3|3|20|0|0.6986866353830844|0.4472589280371808|1.8183009412800324|-0.9666573736894049|1|0|False|1|1
35668|2-chloro-4,6-bis(4-chlorophenyl)-1,3,5-triazine|Clc1ccc(-c2nc(Cl)nc(-c3ccc(Cl)cc3)n2)cc1|21|336.60900000000004|5.165800000000003|38.67|3|0|0.0|2|3|3|21|0|0.6480755255486322|0.4631053946286641|1.8253681491234897|-0.8289780144957666|0|0|False|1|1
35669|2-chloro-4,6-bis(3-nitrophenyl)-1,3,5-triazine|O=[N+]([O-])c1cccc(-c2nc(Cl)nc(-c3cccc([N+](=O)[O-])c3)n2)c1|25|357.7130000000001|3.6754000000000016|124.95|7|0|0.0|4|3|3|25|0|0.5145947733667847|0.563395455795198|2.262739368044775|-1.09484644917884|1|0|False|1|1
35670|2,4-dibromo-6-phenoxy-1,3,5-triazine|Brc1nc(Br)nc(Oc2ccccc2)n1|15|330.967|3.188900000000001|47.900000000000006|4|0|0.0|2|2|2|15|0|0.8480704631674124|0.5117756310977548|2.6191019917913945|-0.8091344592980066|1|0|False|1|1
35671|2,4-dibromo-6-phenylsulfanyl-1,3,5-triazine|Brc1nc(Br)nc(Sc2ccccc2)n1|15|347.035|3.5478000000000014|38.67|4|0|0.0|2|2|2|15|0|0.833094304065952|0.4928437067742272|2.7634787359774418|-1.0558125206498732|1|0|False|1|1
35674|2,4,6-tris(2,2,3,3,3-pentachloropropoxy)-1,3,5-triazine|ClC(Cl)(Cl)C(Cl)(Cl)COc1nc(OCC(Cl)(Cl)C(Cl)(Cl)Cl)nc(OCC(Cl)(Cl)C(Cl)(Cl)Cl)n1|33|771.9929999999997|8.640299999999995|66.36|6|0|0.75|9|1|1|33|0|0.2345215897592421|0.3133696218265786|3.942928730179412|-0.2105261064425727|0|0|False|1|1
35675|2,4,6-tris(2-methylpropoxy)-1,3,5-triazine|CC(C)COc1nc(OCC(C)C)nc(OCC(C)C)n1|21|297.399|2.976000000000001|66.36|6|0|0.8|9|1|1|21|0|0.6978364767291428|0.3658388680322659|2.472959187164588|-0.3723827067674842|1|0|False|1|1
35680|3-chloro-2-[2-(2,2,6,6-tetramethyl-3H-pyridin-1-yl)ethyl]benzoic acid|CC1(C)C=CCC(C)(C)N1CCc1c(Cl)cccc1C(=O)O|22|321.848|4.399800000000004|40.540000000000006|2|1|0.5|4|2|1|22|0|0.8355332418568305|0.3298883720978962|3.015676160315832|0.0019570875741091|1|0|False|1|1
35685|8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione|CN(CCO)c1nc2c(c(=O)n(C)c(=O)n2C)n1C|19|267.289|-1.600799999999999|85.29000000000002|8|1|0.5454545454545454|3|2|2|19|0|0.7236439307999997|0.4590558224459375|2.7540157127552867|-1.1924961249824155|1|0|False|1|1
35686|4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoic acid|CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(C(=O)O)cc1|24|322.324|3.259800000000001|94.69|5|1|0.1176470588235294|4|3|2|24|2|0.8751694388989772|0.758322067345099|2.86507094278268|-0.8902274010120165|1|0|True|1|1
35687|diazanium;3-ethyl-2-[(3-ethyl-6-sulfonato-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonate|CCn1c(=NN=c2sc3cc(S(=O)(=O)[O-])ccc3n2CC)sc2cc(S(=O)(=O)[O-])ccc21|32|512.6160000000002|1.9836|148.98|12|0|0.2222222222222222|5|4|4|32|0|0.2947710529009326|0.3076197423137317|3.499305798339992|-1.102613417266994|0|0|False|1|1
35688|3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid|CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21|32|514.6320000000002|2.6688|143.31999999999996|10|2|0.2222222222222222|5|4|4|32|0|0.3095534938801089|0.432318629064211|2.9758204836546778|-1.051769831047525|0|0|False|1|1
35689|2-chloro-4-methyl-6-phenyl-1,3,5-triazine|Cc1nc(Cl)nc(-c2ccccc2)n1|14|205.648|2.50042|38.67|3|0|0.1|1|2|2|14|0|0.7182042537508546|0.3386404040475528|1.900544047230598|-1.3636175541623496|1|0|False|1|1
35697|1,3,7-trimethyl-8-morpholin-4-ylpurine-2,6-dione|Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O|20|279.3|-1.1926999999999983|74.28999999999999|8|0|0.5833333333333334|1|3|2|20|0|0.6558544851254254|0.3396080309398206|2.4246727184683614|-1.687899816050045|1|0|False|1|1
35701|1-ethylphenanthrene|CCc1cccc2c1ccc1ccccc12|16|206.288|4.555400000000003|0.0|0|0|0.125|1|3|3|16|0|0.5120669663475688|0.2628394880086627|1.602138982713308|-0.214770867774225|1|0|False|1|1
35702|2-methylfluoranthene|Cc1cc2c3c(cccc3c1)-c1ccccc1-2|17|216.283|4.795620000000003|0.0|0|0|0.0588235294117647|0|4|3|17|0|0.3959829026301507|0.2545525107340024|1.7901905818405552|-0.1874097530129647|1|0|False|1|1
35714|2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-4,6-bis(trichloromethyl)-1,3,5-triazine|Clc1c(Cl)c(Cl)c(Sc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Cl)c1Cl|26|596.1919999999999|8.9432|38.67|4|0|0.1818181818181818|2|2|2|26|0|0.1972910330562191|0.4851036703686621|3.4341133009198304|-0.4067511335056615|0|0|False|1|1
35715|(4-octoxynaphthalene-1-carboximidoyl)-dipropylazanium;chloride|CCCCCCCCOc1ccc(C(=N)[NH+](CCC)CCC)c2ccccc12|28|383.6000000000002|5.6093700000000055|37.52|2|2|0.56|13|2|2|28|0|0.2632581247372035|0.3734690732443224|3.114442736970356|-0.0553641869370392|0|0|False|1|1
35716|4-octoxy-N,N-dipropylnaphthalene-1-carboximidamide|CCCCCCCCOc1ccc(C(=N)N(CCC)CCC)c2ccccc12|28|382.5920000000002|7.026470000000008|36.32|2|1|0.56|13|2|2|28|0|0.2293018744609078|0.361217743803777|2.339049467739585|-0.390634757989575|0|0|False|1|1
35718|[2-(3-methylbutoxy)-2-oxo-1-phenylethyl]azanium;chloride|CC(C)CCOC(=O)C([NH3+])c1ccccc1|16|222.308|1.5588999999999995|53.94|2|1|0.4615384615384615|5|1|1|16|2|0.7685745634513874|0.3188514165520156|3.066380217596363|-0.1042190514546937|1|0|False|1|1
35723|disilver;3-[(3-sulfonatonaphthalen-2-yl)methyl]naphthalene-2-sulfonate|O=S(=O)([O-])c1cc2ccccc2cc1Cc1cc2ccccc2cc1S(=O)(=O)[O-]|29|426.4710000000002|3.392000000000002|114.4|6|0|0.0476190476190476|4|4|4|29|0|0.4621337140207135|0.6052930196314313|2.8057057726786603|-0.2236759273869276|1|0|False|1|1
35724|3-[(3-sulfonaphthalen-2-yl)methyl]naphthalene-2-sulfonic acid|O=S(=O)(O)c1cc2ccccc2cc1Cc1cc2ccccc2cc1S(=O)(=O)O|29|428.48700000000014|4.077200000000003|108.74|4|2|0.0476190476190476|4|4|4|29|0|0.4742970435107452|0.7669208875097122|2.2950630376359253|-0.0989307842060655|1|1|False|1|1
35726|2-benzhydryloxy-N,N-dimethylethanamine;bromomethane|CN(C)CCOC(c1ccccc1)c1ccccc1|19|255.361|3.3542000000000023|12.47|2|0|0.2941176470588235|6|2|2|19|0|0.784550440095116|0.2867758541830889|1.815224328139904|-0.5220783099457842|1|0|False|1|1
35735|2,4-dimethoxy-6-(1,1,2-trichloroethyl)-1,3,5-triazine|COc1nc(OC)nc(C(Cl)(Cl)CCl)n1|15|272.519|1.758|57.13|5|0|0.5714285714285714|4|1|1|15|0|0.7817889225013176|0.4121987293704565|3.336067349573147|-0.5784026512552468|1|0|False|1|1
35739|2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(morpholin-4-ylmethyl)chromen-4-one|O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CN3CCOCC3)c(O)c(CN3CCOCC3)c(O)c12|36|500.5040000000005|1.6523999999999996|156.29999999999998|11|5|0.4|5|5|3|36|0|0.3246656339776845|0.2270061821223167|2.9889883311827603|0.5657535442552224|0|0|True|1|1
35742|1-[(4-chlorophenyl)methoxy]imidazolidine-2,4-dione|O=C1CN(OCc2ccc(Cl)cc2)C(=O)N1|16|240.646|1.3234|58.64|3|1|0.2|3|2|1|16|0|0.8111080284521883|0.373440541267957|2.457985398425256|-0.9272350184848748|1|0|False|1|1
35748|2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol|CC(Cc1cccc(C(F)(F)F)c1)NCCO|17|247.26|2.2183000000000006|32.26|2|2|0.5|5|1|1|17|2|0.8358226467571718|0.2945379710163512|2.485267980519112|-0.9543358734134412|1|0|False|1|1
35750|2-[(2-aminopyrimidin-4-yl)amino]benzoic acid|Nc1nccc(Nc2ccccc2C(=O)O)n1|17|230.227|1.5006|101.13|5|3|0.0|3|2|2|17|0|0.7381703996592399|0.5782420483591645|2.0216685049174803|-0.9618084034792056|1|0|False|1|1
35751|2-(4-acetylphenoxy)-1-piperidin-1-ylethanone|CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1|19|261.3209999999999|2.2805|46.61000000000001|3|0|0.4666666666666667|4|2|1|19|0|0.7811254637411937|0.3254322270395319|1.6464386871142622|-1.193314807874216|1|0|False|1|1
35752|2-(4-acetylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone|CC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1|20|275.3479999999999|2.5265000000000004|46.61000000000001|3|0|0.5|4|2|1|20|0|0.7932469134311128|0.3314226473252755|1.7599762349518766|-1.20419069318497|1|0|False|1|1
35758|10-(1-methylpiperidin-4-ylidene)-9H-anthracen-9-ol|CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1|22|291.3940000000001|3.609200000000002|23.47|2|1|0.3|0|4|2|22|0|0.8012883234644445|0.3097277078571304|2.418999078340603|0.3525073230990501|1|0|True|1|1
35759|10-(1-methylpiperidin-1-ium-4-ylidene)-9H-anthracen-9-ol;chloride|C[NH+]1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1|22|292.4020000000001|2.1921|24.67|1|2|0.3|0|4|2|22|0|0.7642654563482769|0.2617981979812458|3.448023597571373|0.5140044320180956|1|0|True|1|1
35761|1,3,5-trichloro-2-(2,4,6-trichlorophenoxy)benzene|Clc1cc(Cl)c(Oc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1|19|376.8810000000001|7.399300000000001|9.23|1|0|0.0|2|2|2|19|0|0.5301269342969014|0.2087505052988476|1.9159571650456613|-0.3702665417063737|0|0|False|1|1
35762|1,2-dichloro-3-(2,4-dichlorophenoxy)benzene|Clc1ccc(Oc2cccc(Cl)c2Cl)c(Cl)c1|17|307.991|6.092500000000002|9.23|1|0|0.0|2|2|2|17|0|0.6517669968995582|0.1986302931213616|1.7701844214477571|-1.178363035438341|0|0|False|1|1
35763|2,4,5-tribromo-1-propylimidazole|CCCn1c(Br)nc(Br)c1Br|11|346.848|3.5806000000000013|17.82|2|0|0.5|2|1|1|11|0|0.7999997278323627|0.2048798289600309|2.945766914546565|-1.0068564659517|1|0|False|1|1
35765|(5-amino-1,3-dimethylpyrazol-4-yl)-(2-fluorophenyl)methanone|Cc1nn(C)c(N)c1C(=O)c1ccccc1F|17|233.246|1.6808200000000004|60.91|4|1|0.1666666666666666|2|2|2|17|0|0.802627762791421|0.5708261438211801|2.153878956422496|-1.732572588069694|1|0|False|1|1
35773|3-acetyl-3-benzyl-5-(prop-2-ynoxymethyl)oxolan-2-one|C#CCOCC1CC(Cc2ccccc2)(C(C)=O)C(=O)O1|21|286.32700000000006|1.7698|52.60000000000001|4|0|0.4117647058823529|6|2|1|21|4|0.3460210035036583|0.4102923354133547|3.629130416406461|0.2233523265919619|1|0|False|1|1
35774|calcium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate|O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl|20|323.13199999999995|0.9089999999999998|112.70000000000002|5|3|0.3636363636363636|6|1|1|20|4|0.4090709280478973|0.4741608822598779|3.1296270827681543|-0.1120979020156499|1|0|False|1|1
35775|4-(2-fluorophenyl)-1,3,8-trimethyl-6H-pyrazolo[3,4-e][1,4]diazepin-7-one|Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C|21|286.31|1.68142|50.49|4|0|0.2666666666666666|1|3|2|21|0|0.8006190285580513|0.453419871644015|2.716838845896362|-0.9383882993809904|1|0|False|1|1
35777|4-(1,3-dithiolan-2-yl)-N,N-dimethylaniline|CN(C)c1ccc(C2SCCS2)cc1|14|225.38199999999995|3.231200000000002|3.24|3|0|0.4545454545454545|2|2|1|14|0|0.7605520256804268|0.301142575489171|2.4156313549229065|-1.249149177999493|1|0|False|1|1
35778|2-[(3-butoxyphenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CCCCOc1cccc(NC(=O)OCC[NH+](CC)CC)c1|22|309.43|2.3387|52.0|3|2|0.5882352941176471|10|1|1|22|0|0.6523410802363822|0.3370222998944408|3.031457104085021|-0.9818096091341634|1|0|False|1|1
35780|2-(5-phenoxy-1H-indol-3-yl)ethanamine|NCCc1c[nH]c2ccc(Oc3ccccc3)cc12|19|252.317|3.461400000000002|51.040000000000006|2|2|0.125|4|3|3|19|0|0.7467173772778098|0.5097085869135782|1.8786382292388024|-0.2193974862684315|1|0|False|1|1
35787|N-isoquinolin-2-ium-2-ylbenzamide;chloride|O=C(N[n+]1ccc2ccccc2c1)c1ccccc1|19|249.293|2.5112000000000005|32.980000000000004|1|1|0.0|2|3|3|19|0|0.6954463636900978|0.3263967093450939|2.291594822645396|-0.3246724503319211|1|0|False|1|1
35788|N-isoquinolin-2-ium-2-ylbenzamide|O=C(N[n+]1ccc2ccccc2c1)c1ccccc1|19|249.293|2.5112000000000005|32.980000000000004|1|1|0.0|2|3|3|19|0|0.6954463636900978|0.3263967093450939|2.291594822645396|-0.3246724503319211|1|0|False|1|1
35793|3-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-5-one|CCn1c(-c2ccc(Cl)cc2)n[nH]c1=O|15|223.663|1.9116999999999995|50.68|3|1|0.2|2|2|2|15|0|0.8457379580623929|0.4694384257125764|1.9823913605621577|-1.9841428474093208|1|0|False|1|1
35795|2-[2-(diaminomethylideneamino)-5-methylpyrimidin-4-yl]guanidine|Cc1cnc(N=C(N)N)nc1N=C(N)N|15|208.229|-1.4051799999999997|154.58|4|4|0.1428571428571428|2|1|1|15|0|0.3455753033414768|0.2280091422590673|3.390579657265455|-0.3612541287464266|0|0|False|1|1
35805|1-[2-[4-[(3R,4R)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]ethyl]pyrrolidine|COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1|34|457.6140000000004|6.256500000000006|30.93|4|0|0.4|7|5|3|34|4|0.4191874303002954|0.6465068475395841|3.0973238087481434|0.1008252641082324|0|1|False|1|1
35810|N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]propan-1-amine|CCCNCC[n+]1c[nH]c2ccccc21|15|204.29700000000005|1.4549999999999996|31.7|1|2|0.4166666666666667|5|2|2|15|0|0.5605106169766771|0.32627257436628|2.887612139782938|0.1982484860292266|1|0|False|1|1
35811|2-(3H-benzimidazol-1-ium-1-yl)ethyl-pentylazanium;oxalate|CCCCC[NH2+]CC[n+]1c[nH]c2ccccc21|17|233.35900000000004|1.2090000000000007|36.28|0|2|0.5|7|2|2|17|0|0.532655610168793|0.3133891841954654|3.8542201203020943|0.3191499107320235|1|0|False|1|1
35812|N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]pentan-1-amine|CCCCCNCC[n+]1c[nH]c2ccccc21|17|232.35100000000003|2.2352|31.7|1|2|0.5|7|2|2|17|0|0.5566031946880492|0.3423566916365888|2.774602274148249|0.2664992144815176|1|0|False|1|1
35813|2-(3H-benzimidazol-1-ium-1-yl)ethyl-(3-methylbutyl)azanium;oxalate|CC(C)CC[NH2+]CC[n+]1c[nH]c2ccccc21|17|233.35900000000004|1.0649000000000008|36.28|0|2|0.5|6|2|2|17|0|0.5529590345864123|0.3130721161319892|3.936161715278548|0.3175117484242294|1|0|False|1|1
35814|N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methylbutan-1-amine|CC(C)CCNCC[n+]1c[nH]c2ccccc21|17|232.35100000000003|2.0910999999999995|31.7|1|2|0.5|6|2|2|17|0|0.5798424936898311|0.3423669057624425|2.8917661108829424|0.2799906108538176|1|0|False|1|1
35815|2-(3H-benzimidazol-1-ium-1-yl)ethyl-benzylazanium;2-hydroxy-2-oxoacetate|c1ccc(C[NH2+]CC[n+]2c[nH]c3ccccc32)cc1|19|253.34900000000007|1.2190000000000003|36.28|0|2|0.1875|5|3|3|19|0|0.5066104876482033|0.3498110219811592|3.454642465791723|0.1599021951457473|1|0|False|1|1
35816|2-(3H-benzimidazol-1-ium-1-yl)-N-benzylethanamine|c1ccc(CNCC[n+]2c[nH]c3ccccc32)cc1|19|252.3410000000001|2.2452|31.7|1|2|0.1875|5|3|3|19|0|0.5294902906867223|0.3821066047488497|2.488421413160145|-0.1319924187909368|1|0|False|1|1
35817|2-(3H-benzimidazol-1-ium-1-yl)ethyl-[(4-methoxyphenyl)methyl]azanium;2-hydroxy-2-oxoacetate|COc1ccc(C[NH2+]CC[n+]2c[nH]c3ccccc32)cc1|21|283.37500000000006|1.2276000000000005|45.51|1|2|0.2352941176470588|6|3|3|21|0|0.5185507126645214|0.4292152163264715|3.3869461018217484|0.0985978232167333|1|0|False|1|1
35818|2-(3H-benzimidazol-1-ium-1-yl)-N-[(4-methoxyphenyl)methyl]ethanamine|COc1ccc(CNCC[n+]2c[nH]c3ccccc32)cc1|21|282.3670000000001|2.2538|40.92999999999999|2|2|0.2352941176470588|6|3|3|21|0|0.5376519870758371|0.509017877424345|2.4986461018217483|-0.1654973036783619|1|0|False|1|1
35819|2-(3H-benzimidazol-1-ium-1-yl)ethyl-[(3,4,5-trimethoxyphenyl)methyl]azanium;2-hydroxy-2-oxoacetate|COc1cc(C[NH2+]CC[n+]2c[nH]c3ccccc32)cc(OC)c1OC|25|343.4270000000002|1.244800000000001|63.97|3|2|0.3157894736842105|8|3|3|25|0|0.4778420978377912|0.6974967852996671|3.400930082330488|0.278675693557908|1|0|False|1|1
35820|2-(3H-benzimidazol-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine|COc1cc(CNCC[n+]2c[nH]c3ccccc32)cc(OC)c1OC|25|342.4190000000001|2.271|59.39|4|2|0.3157894736842105|8|3|3|25|0|0.4869994572870489|0.8137240537587745|2.6551858515612565|0.084121513219748|1|0|False|1|1
35823|1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569534|0.2688858291871013|1.8380812975596204|-0.7001111720602939|0|0|False|1|1
35824|[(2R,3R)-3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-trimethylazanium;iodide|CC1Oc2ccc([N+](C)(C)C)cc2C1O|15|208.281|1.6975999999999998|29.46|2|1|0.5|1|2|1|15|4|0.7117197981847261|0.216191448877756|3.8199575484157577|1.4681012326271798|1|0|True|1|1
35825|[(2R,3R)-3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-trimethylazanium|CC1Oc2ccc([N+](C)(C)C)cc2C1O|15|208.281|1.6975999999999998|29.46|2|1|0.5|1|2|1|15|4|0.7117197981847261|0.216191448877756|3.8199575484157577|1.4681012326271798|1|0|True|1|1
35826|[(2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-trimethylazanium;iodide|CC1Oc2ccc([N+](C)(C)C)cc2C1O|15|208.281|1.6975999999999998|29.46|2|1|0.5|1|2|1|15|4|0.7117197981847261|0.216191448877756|3.8199575484157577|1.4681012326271798|1|0|True|1|1
35827|[(2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-trimethylazanium|CC1Oc2ccc([N+](C)(C)C)cc2C1O|15|208.281|1.6975999999999998|29.46|2|1|0.5|1|2|1|15|4|0.7117197981847261|0.216191448877756|3.8199575484157577|1.4681012326271798|1|0|True|1|1
35828|[(2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-trimethylazanium;iodide|CC1Oc2c(cccc2[N+](C)(C)C)C1O|15|208.28099999999995|1.6975999999999998|29.46|2|1|0.5|1|2|1|15|4|0.711719798184726|0.216191448877756|3.845001779184989|1.431150232039873|1|0|False|1|1
35829|[(2R,3S)-3-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-trimethylazanium|CC1Oc2c(cccc2[N+](C)(C)C)C1O|15|208.28099999999995|1.6975999999999998|29.46|2|1|0.5|1|2|1|15|4|0.711719798184726|0.216191448877756|3.845001779184989|1.431150232039873|1|0|False|1|1
35830|trimethyl-(2-methyl-3-oxo-1-benzofuran-5-yl)azanium;iodide|CC1Oc2ccc([N+](C)(C)C)cc2C1=O|15|206.265|1.8469|26.3|2|0|0.4166666666666667|1|2|1|15|2|0.6553688507836155|0.1766703053419549|3.418299651261737|0.7197958347610534|1|0|True|1|1
35831|trimethyl-(2-methyl-3-oxo-1-benzofuran-5-yl)azanium|CC1Oc2ccc([N+](C)(C)C)cc2C1=O|15|206.265|1.8469|26.3|2|0|0.4166666666666667|1|2|1|15|2|0.6553688507836155|0.1766703053419549|3.418299651261737|0.7197958347610534|1|0|True|1|1
35832|trimethyl-(2-methyl-3-oxo-1-benzofuran-7-yl)azanium;iodide|CC1Oc2c(cccc2[N+](C)(C)C)C1=O|15|206.265|1.8469|26.3|2|0|0.4166666666666667|1|2|1|15|2|0.6553688507836154|0.1766703053419549|3.5316269589540443|0.8349371325878134|1|0|False|1|1
35833|trimethyl-(2-methyl-3-oxo-1-benzofuran-7-yl)azanium|CC1Oc2c(cccc2[N+](C)(C)C)C1=O|15|206.265|1.8469|26.3|2|0|0.4166666666666667|1|2|1|15|2|0.6553688507836154|0.1766703053419549|3.5316269589540443|0.8349371325878134|1|0|False|1|1
35835|1-(4-fluorophenyl)-4-(8-fluoro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)butan-1-one;chloride|O=C(CCC[NH+]1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc(F)cc1|26|355.4080000000001|3.050200000000002|37.3|1|2|0.2857142857142857|5|4|3|26|2|0.6784638014395362|0.4465320506853371|3.6973270219214793|-0.6306365812974926|1|0|True|1|1
35836|1-(4-fluorophenyl)-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one|O=C(CCCN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc(F)cc1|26|354.4000000000001|4.467300000000003|36.1|2|1|0.2857142857142857|5|4|3|26|0|0.6865562879041903|0.5261669718538997|2.233879951002121|-1.2115639498118|1|0|True|1|1
35842|2,7-dinitrofluoren-9-one|O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21|20|270.2|2.7144000000000013|103.35|5|0|0.0|2|3|2|20|0|0.5256209929890866|0.5177148149228329|2.1127440471396888|-0.4727039385257999|1|0|False|1|1
35849|1-amino-2-(4-tert-butylphenyl)sulfanyl-4-hydroxyanthracene-9,10-dione|CC(C)(C)c1ccc(Sc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1|29|403.5030000000001|5.198500000000005|80.39|5|2|0.1666666666666666|2|4|3|29|0|0.3551938164921723|0.8115398875744319|2.482661459982765|-0.136778647291431|0|1|True|1|1
35850|4-[4-chloro-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid|COc1ccccc1C=CC(=O)c1cc(Cl)ccc1OCCCC(=O)O|26|374.8200000000002|4.488300000000003|72.83|4|1|0.2|9|2|2|26|0|0.3974993692552348|0.6941232438080537|2.0610511965237226|-0.46126081209095|1|0|False|1|1
35851|2-(3H-benzimidazol-1-ium-1-yl)ethyl-[(4-methylphenyl)methyl]azanium;2-hydroxy-2-oxoacetate|Cc1ccc(C[NH2+]CC[n+]2c[nH]c3ccccc32)cc1|20|267.37600000000003|1.52742|36.28|0|2|0.2352941176470588|5|3|3|20|0|0.5194751566752752|0.3573849178023331|3.464546564622207|-0.02181954940058|1|0|False|1|1
35852|2-(3H-benzimidazol-1-ium-1-yl)-N-[(4-methylphenyl)methyl]ethanamine|Cc1ccc(CNCC[n+]2c[nH]c3ccccc32)cc1|20|266.36800000000005|2.5536200000000004|31.7|1|2|0.2352941176470588|5|3|3|20|0|0.5396043055086838|0.3894259723059677|2.531078768012037|-0.29911943264043|1|0|False|1|1
35853|2,3-bis(chloromethyl)naphthalene-1,4-dione|O=C1C(CCl)=C(CCl)C(=O)c2ccccc21|16|255.1|2.839800000000001|34.14|2|0|0.1666666666666666|2|2|1|16|0|0.7612424366880483|0.2149480531298303|2.5912267970266534|0.2546380487240625|1|0|True|1|1
35857|2,2-dichloro-N-phenylacetamide|O=C(Nc1ccccc1)C(Cl)Cl|12|204.056|2.4288000000000007|29.1|1|1|0.125|2|1|1|12|0|0.7360591591882771|0.1942479827421647|1.653779323645599|-0.9769186227025|1|0|False|1|1
35862|N-[cyano(methylsulfanyl)methyl]-4-nitrobenzamide|CSC(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1|17|251.267|1.53728|96.03|5|1|0.2|4|1|1|17|2|0.4970735979972126|0.4860315395323635|3.01950978653918|-1.517690537655577|1|0|False|1|1
35863|N-[cyano(methylsulfanyl)methyl]-4-methoxybenzamide|COc1ccc(C(=O)NC(C#N)SC)cc1|16|236.296|1.63768|62.12|4|1|0.2727272727272727|4|1|1|16|2|0.807150584271118|0.4628120389414064|2.83527217563832|-0.9943065726384248|1|0|False|1|1
35868|N-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethanamine|CNCCOC1c2ccccc2CCc2ccccc21|20|267.372|3.1106000000000016|21.26|2|1|0.3333333333333333|4|3|2|20|0|0.8594630881308456|0.3755894510523259|2.225989328637853|0.223746180304455|1|0|False|1|1
35871|6-hydroxy-6-oxohexanoate;5-(1H-indol-3-yl)pentylazanium|[NH3+]CCCCCc1c[nH]c2ccccc12|15|203.30900000000003|2.1226|43.43|0|2|0.3846153846153846|5|2|2|15|0|0.699165174344488|0.3215708986300258|2.6054621397829383|0.047540481181518|1|0|False|1|1
35872|5-(1H-indol-3-yl)pentan-1-amine|NCCCCCc1c[nH]c2ccccc12|15|202.301|2.8394000000000013|41.81|1|2|0.3846153846153846|5|2|2|15|0|0.7191711929988582|0.35623233755443|1.8195890628598617|0.2692447747640846|1|0|False|1|1
35873|6-hydroxy-6-oxohexanoate;7-(1H-indol-3-yl)heptylazanium|[NH3+]CCCCCCCc1c[nH]c2ccccc12|17|231.36300000000008|2.9028|43.43|0|2|0.4666666666666667|7|2|2|17|0|0.6882250218782685|0.3359774961068156|2.539660735686711|0.041947483395457|1|0|False|1|1
35874|7-(1H-indol-3-yl)heptan-1-amine|NCCCCCCCc1c[nH]c2ccccc12|17|230.35500000000005|3.619600000000003|41.81|1|2|0.4666666666666667|7|2|2|17|0|0.7008025894929346|0.3706832604763302|1.848092427994404|0.2375689189094864|1|0|False|1|1
35880|(2-benzoyloxy-2-phenylethyl)-dimethylazanium;chloride|C[NH+](C)CC(OC(=O)c1ccccc1)c1ccccc1|20|270.35200000000003|1.7292000000000003|30.74|2|1|0.2352941176470588|5|2|2|20|2|0.8388593519979325|0.4128891084262597|3.0775832387804307|-0.09236631417187|1|0|False|1|1
35881|2-ethynyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol|C#CC1(O)c2ccccc2CCc2ncccc21|18|235.286|2.0493|33.120000000000005|2|1|0.1875|0|3|2|18|2|0.7088773654489925|0.3114352209817589|3.285370863775178|-0.0730113571441167|1|0|False|1|1
35882|14-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one|O=C1c2cc(Cl)ccc2CCc2ncccc21|17|243.693|3.0646000000000013|29.96|2|0|0.1428571428571428|0|3|2|17|0|0.7118822924877386|0.2599357952299343|2.214304886393146|-0.5338665695585882|1|0|False|1|1
35887|2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N-methylethanamine|CCC(=C(c1ccccc1)c1ccc(OCCNC)cc1)c1ccccc1|27|357.497|5.653900000000005|21.26|2|1|0.2|8|3|3|27|0|0.41513409758476|0.4532648307045115|2.0285865265897254|-0.0693308793011814|0|0|False|1|1
35890|2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine|CN(C)CCOC1=Cc2ccccc2Sc2ccccc21|21|297.42300000000006|4.227500000000004|12.47|3|0|0.2222222222222222|4|3|2|21|0|0.8378137958210146|0.3569598355218509|2.492769723836963|-0.4260610134414334|1|0|False|1|1
35913|2-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C[NH+](Cc1ccccc1)CC2|21|284.3790000000001|1.845|22.9|2|1|0.3333333333333333|4|3|2|21|2|0.9257006760511238|0.3831289196704338|3.5269418994221464|0.0041364344972571|1|0|False|1|1
35914|2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(Cc1ccccc1)CC2|21|283.37100000000004|3.262100000000002|21.700000000000003|3|0|0.3333333333333333|4|3|2|21|0|0.8594009305568493|0.3949148864407862|1.7356347931938352|-0.6849264621100287|1|0|False|1|1
35915|2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C[NH+](Cc1ccc(Cl)cc1)CC2|22|318.82400000000007|2.4984|22.9|2|1|0.3333333333333333|4|3|2|22|2|0.9357961961144564|0.4008787754295383|3.566883570963258|-0.2364232286241181|1|0|False|1|1
35916|2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(Cc1ccc(Cl)cc1)CC2|22|317.81600000000003|3.9155000000000033|21.700000000000003|3|0|0.3333333333333333|4|3|2|22|0|0.852954090849155|0.4105714062131445|1.819211269274668|-0.8941650844765274|1|0|False|1|1
35917|2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C[NH+](Cc1ccccc1F)CC2|22|302.3690000000001|1.9841|22.9|2|1|0.3333333333333333|4|3|2|22|2|0.933188557639644|0.3914885354016038|3.5971978566775444|-0.4806964937845455|1|0|False|1|1
35918|2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(Cc1ccccc1F)CC2|22|301.36100000000005|3.401200000000002|21.700000000000003|3|0|0.3333333333333333|4|3|2|22|0|0.8636929649235259|0.4029379079735836|1.886233247296648|-1.1868898546060451|1|0|False|1|1
35919|2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C[NH+](Cc1cccc(F)c1)CC2|22|302.3690000000001|1.9841|22.9|2|1|0.3333333333333333|4|3|2|22|2|0.933188557639644|0.3914885354016038|3.6204044500841377|-0.5223233925534819|1|0|False|1|1
35920|2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(Cc1cccc(F)c1)CC2|22|301.36100000000005|3.401200000000002|21.700000000000003|3|0|0.3333333333333333|4|3|2|22|0|0.8636929649235259|0.4029379079735836|1.8813717088351087|-1.2449859944386183|1|0|False|1|1
35921|2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C[NH+](Cc1ccc(F)cc1)CC2|22|302.369|1.9841|22.9|2|1|0.3333333333333333|4|3|2|22|2|0.933188557639644|0.3914885354016038|3.5725582962379843|-0.3385530751054363|1|0|False|1|1
35922|2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(Cc1ccc(F)cc1)CC2|22|301.36100000000005|3.401200000000002|21.700000000000003|3|0|0.3333333333333333|4|3|2|22|0|0.8636929649235259|0.4029379079735836|1.824885994549394|-0.9962949309578452|1|0|False|1|1
35924|2-[5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-6-yl]-N,N-dimethylethanamine|CN(C)CCOC1=C(CCN(C)C)c2ccccc2Sc2ccccc21|26|368.5460000000001|4.549400000000004|15.71|4|0|0.3636363636363636|7|3|2|26|0|0.7120472032543125|0.4824697556379582|2.686662129796302|-0.3945677039081499|1|0|False|1|1
35926|6-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepin-11-one|CN(C)CCC1Sc2ccccc2C(=O)c2ccccc21|21|297.423|4.016100000000003|20.31|3|0|0.2777777777777778|3|3|2|21|2|0.8533146259813785|0.3760488240089655|2.80322515288999|-0.483830406625419|1|0|False|1|1
35928|3-[3-chloro-5-[3-(dimethylamino)propoxy]benzo[b][1]benzothiepin-6-yl]-N,N-dimethylpropan-1-amine|CN(C)CCCOC1=C(CCCN(C)C)c2ccccc2Sc2ccc(Cl)cc21|29|431.0450000000001|5.983000000000007|15.71|4|0|0.4166666666666667|9|3|2|29|0|0.4540368597918994|0.4314107657575071|2.781112013453683|-0.6538572601309621|0|0|False|1|1
35932|2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C[NH+](Cc1ccccc1Cl)CC2|22|318.82400000000007|2.4984|22.9|2|1|0.3333333333333333|4|3|2|22|2|0.9357961961144564|0.4008787754295383|3.589604450084137|-0.3875449942404999|1|0|False|1|1
35933|2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(Cc1ccccc1Cl)CC2|22|317.81600000000003|3.9155000000000033|21.700000000000003|3|0|0.3333333333333333|4|3|2|22|0|0.852954090849155|0.4105714062131445|1.875132148395549|-1.102039360799273|1|0|False|1|1
35935|2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid|CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1|17|251.713|2.904300000000001|40.54|2|1|0.3076923076923077|3|2|1|17|2|0.8401271804776066|0.2884945406647415|2.955489129028328|-0.5334911453450176|1|0|False|1|1
35936|10-(4-phenylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one|O=C1c2ccccc2Cc2ccccc2C1N1CCN(c2ccccc2)CC1|28|368.4800000000001|4.337000000000003|23.550000000000004|3|0|0.24|2|5|3|28|2|0.6723537845338223|0.4240660872657177|2.613338975174236|-0.5783614425711034|1|0|False|1|1
35938|1-phenyl-2-piperidin-1-ium-1-ylethanone;bromide|O=C(C[NH+]1CCCCC1)c1ccccc1|15|204.29300000000003|0.938099999999999|21.51|1|1|0.4615384615384615|3|2|1|15|0|0.7269898928351011|0.1910926490023294|3.492342909013708|-0.2363552673947399|1|0|False|1|1
35939|1-phenyl-2-piperidin-1-ylethanone|O=C(CN1CCCCC1)c1ccccc1|15|203.28500000000005|2.3552|20.31|2|0|0.4615384615384615|3|2|1|15|0|0.7027864610297488|0.194420021752616|1.494386964957764|-1.2928115675568737|1|0|False|1|1
35940|1-[10-[3-(4-methoxypiperidin-1-yl)propyl]phenothiazin-2-yl]ethanone|COC1CCN(CCCN2c3ccccc3Sc3ccc(C(C)=O)cc32)CC1|28|396.55600000000027|4.992800000000005|32.78|5|0|0.4347826086956521|6|4|2|28|0|0.642331038787812|0.6033561613750759|2.3743032711583894|-1.0782356530836077|1|0|False|1|1
35943|N-benzyl-2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine|COC(CN(C)Cc1ccccc1)c1cccc(C(F)(F)F)c1|23|323.358|4.524900000000004|12.47|2|0|0.3333333333333333|6|2|2|23|2|0.7745357424992403|0.3094220961001052|2.5847923631239613|-1.117937188557865|1|0|False|1|1
35944|3-(3-nitrophenyl)aniline|Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1|16|214.224|2.844000000000001|69.16|3|1|0.0|2|2|2|16|0|0.4744096606875154|0.497753603193881|1.7278069368867932|-1.1225902040909812|1|0|False|1|1
35947|[3,5-dimethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-phenylmethanone;chloride|COc1cc(C(=O)c2ccccc2)cc(OC)c1OCC[NH+]1CCOCC1|27|372.44100000000026|1.2286999999999997|58.43000000000001|5|1|0.3809523809523809|8|3|2|27|0|0.7066323446118895|0.761720605681997|3.1508354292936422|-0.2000844331139221|1|0|False|1|1
35948|[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-phenylmethanone|COc1cc(C(=O)c2ccccc2)cc(OC)c1OCCN1CCOCC1|27|371.4330000000003|2.6458000000000004|57.23|6|0|0.3809523809523809|8|3|2|27|0|0.6651970902441496|0.6078277442867231|2.011641346453408|-0.7300136247583666|1|0|False|1|1
35949|(4-chlorophenyl)-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methanone|COc1cc(C(=O)c2ccc(Cl)cc2)cc(OC)c1OCCN1CCOCC1|28|405.8780000000003|3.299200000000001|57.23|6|0|0.3809523809523809|8|3|2|28|0|0.627963878641108|0.6266558222938895|2.070537929278048|-0.9145624094348536|1|0|False|1|1
35950|(4-chlorophenyl)-[3,5-dimethoxy-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]methanone;chloride|COc1cc(C(=O)c2ccc(Cl)cc2)cc(OC)c1OCC[NH+]1CCOCC1|28|406.8860000000003|1.882099999999999|58.43000000000001|5|1|0.3809523809523809|8|3|2|28|0|0.6782698315095385|0.7908557006624815|3.1812521600472774|-0.4035592603491394|1|0|False|1|1
35951|[3,5-dimethoxy-4-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]phenyl]-phenylmethanone;chloride|COc1cc(C(=O)c2ccccc2)cc(OC)c1OCCOCC[NH+]1CCOCC1|30|416.4940000000004|1.2453|67.66000000000001|6|1|0.4347826086956521|11|3|2|30|0|0.4393174343488121|0.5784341121701992|3.1834225738522486|-0.3456360020934967|1|0|False|1|1
35952|[3,5-dimethoxy-4-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-phenylmethanone|COc1cc(C(=O)c2ccccc2)cc(OC)c1OCCOCCN1CCOCC1|30|415.4860000000004|2.6624000000000008|66.46000000000001|7|0|0.4347826086956521|11|3|2|30|0|0.4128924153636029|0.4397225750568188|2.1708660751785107|-0.8405974010131632|1|0|False|1|1
35957|2-N,4-N-diethyl-6-(2-methoxyethoxy)-1,3,5-triazine-2,4-diamine|CCNc1nc(NCC)nc(OCCOC)n1|17|241.295|0.7603999999999997|81.19000000000001|7|2|0.7|8|1|1|17|0|0.6501314387271627|0.4043092574936964|2.442574274148248|-1.1529986029315118|1|0|False|1|1
35958|(4-chlorophenyl)-[3,5-dimethoxy-4-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]methanone|COc1cc(C(=O)c2ccc(Cl)cc2)cc(OC)c1OCCOCCN1CCOCC1|31|449.9310000000005|3.315800000000001|66.46000000000001|7|0|0.4347826086956521|11|3|2|31|0|0.3848313505192312|0.4490439084503878|2.226063772746736|-1.003719407293384|1|0|False|1|1
35959|N-(4-tert-butylcyclohexyl)benzamide|CC(C)(C)C1CCC(NC(=O)c2ccccc2)CC1|19|259.39300000000003|4.021300000000003|29.1|1|1|0.5882352941176471|2|2|1|19|0|0.8535597742125843|0.2081634705283112|1.7767011931616743|-0.855208633393868|1|0|False|1|1
35961|N-[[4-(furan-2-yl)-1,3-thiazol-2-yl]amino]formamide|O=CNNc1nc(-c2ccco2)cs1|14|209.23|1.476|67.16|5|2|0.0|4|2|2|14|0|0.5908193631257797|0.6725334672356482|2.6806595725589304|-2.227270998610272|1|0|False|1|1
35962|4-N-[3-(4-aminophenyl)butyl]-4-N-(2-chloroethyl)benzene-1,4-diamine|CC(CCN(CCCl)c1ccc(N)cc1)c1ccc(N)cc1|22|317.8640000000001|4.090000000000002|55.28|3|2|0.3333333333333333|7|2|2|22|2|0.5970946080231433|0.6415604251861937|2.783851242001896|-0.4310384498127453|1|0|True|1|1
35987|3-(1-adamantyl)-N-benzylpropan-1-amine;hydrochloride|c1ccc(CNCCCC23CC4CC(CC(C4)C2)C3)cc1|21|283.45899999999995|4.772800000000005|12.03|1|1|0.7|6|5|1|21|0|0.7413344214177537|0.2072603398124523|3.3234658242380863|-0.2957990777849381|1|0|False|1|1
35988|3-(1-adamantyl)-N-benzylpropan-1-amine|c1ccc(CNCCCC23CC4CC(CC(C4)C2)C3)cc1|21|283.45899999999995|4.772800000000005|12.03|1|1|0.7|6|5|1|21|0|0.7413344214177537|0.2072603398124523|3.3234658242380863|-0.2957990777849381|1|0|False|1|1
35989|1-(1-adamantyl)-N-benzyl-N-methylpropan-2-amine;hydrochloride|CC(CC12CC3CC(CC(C3)C1)C2)N(C)Cc1ccccc1|22|297.48599999999993|5.113400000000006|3.24|1|0|0.7142857142857143|5|5|1|22|2|0.7294131021003935|0.2595273622381758|3.9521512418021416|-0.4917501564797909|0|0|False|1|1
35990|1-(1-adamantyl)-N-benzyl-N-methylpropan-2-amine|CC(CC12CC3CC(CC(C3)C1)C2)N(C)Cc1ccccc1|22|297.48599999999993|5.113400000000006|3.24|1|0|0.7142857142857143|5|5|1|22|2|0.7294131021003935|0.2595273622381758|3.9521512418021416|-0.4917501564797909|0|0|False|1|1
36017|6-(7H-purin-6-ylamino)hexanoic acid|O=C(O)CCCCCNc1ncnc2nc[nH]c12|18|249.2740000000001|1.4098|103.79|5|3|0.4545454545454545|7|2|2|18|0|0.6408024690853558|0.6370061611781003|2.4014254851635126|-0.41307940136325|1|0|False|1|1
36018|(9R,10S)-10-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol|CN1CCN(C2c3ccccc3Cc3ccccc3C2O)CC1|23|308.42500000000007|2.6129000000000007|26.71|3|1|0.4|1|4|2|23|4|0.8771243957940696|0.4122305687884747|3.038233726121839|0.2423610633001826|1|0|False|1|1
36019|2-[(9S,10S)-10-hydroxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]ethylazanium;chloride|[NH3+]CCC1c2ccccc2Cc2ccccc2C1O|19|254.353|2.0400000000000005|47.870000000000005|1|2|0.2941176470588235|2|3|2|19|4|0.846232591469895|0.3305637556830873|3.575724247262232|0.6338532836682106|1|0|False|1|1
36020|(9S,10S)-10-(2-aminoethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol|NCCC1c2ccccc2Cc2ccccc2C1O|19|253.345|2.756800000000001|46.25|2|2|0.2941176470588235|2|3|2|19|4|0.8641533710515785|0.3957875258769377|3.0598593521573374|0.8089905424793421|1|0|False|1|1
36021|3-(1H-benzimidazol-2-yl)-5-methyl-3-prop-2-enyloxolan-2-one|C=CCC1(c2nc3ccccc3[nH]2)CC(C)OC1=O|19|256.305|2.712200000000001|54.98|3|1|0.3333333333333333|3|3|2|19|4|0.6782533368060449|0.5408428673218575|3.722124526982512|0.3091404692409979|1|0|False|1|1
36027|N-[ethoxy-(3-methyl-4-methylsulfinylphenoxy)phosphoryl]propan-2-amine|CCOP(=O)(NC(C)C)Oc1ccc(S(C)=O)c(C)c1|20|319.36300000000006|3.253820000000002|64.63|4|1|0.5384615384615384|7|1|1|20|4|0.7815837955110979|0.535122102246295|3.705627082768155|-0.1077823115993149|1|0|False|1|1
36028|N-[ethoxy-(3-methyl-4-methylsulfonylphenoxy)phosphoryl]propan-2-amine|CCOP(=O)(NC(C)C)Oc1ccc(S(C)(=O)=O)c(C)c1|21|335.3620000000001|2.919920000000001|81.69999999999999|5|1|0.5384615384615384|7|1|1|21|2|0.7716718320143764|0.5684171359516701|3.1127013766662124|-0.7698265969301097|1|0|False|1|1
36032|1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one|Cc1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])o2)cc1|19|257.245|3.3923200000000024|73.35|4|0|0.0714285714285714|4|2|2|19|0|0.3639411860839576|0.581912067998859|2.1409673760354018|-1.0458836157989368|1|0|False|1|1
36033|3-(9-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCN1c2ccccc2NC(=O)c2ccc(Cl)cc21|23|330.8390000000001|2.578400000000001|36.78|2|2|0.2777777777777778|4|3|2|23|0|0.9037705665494534|0.4602104575291712|3.067730305518213|-0.577948544404987|1|0|False|1|1
36034|9-chloro-11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one|CN(C)CCCN1c2ccccc2NC(=O)c2ccc(Cl)cc21|23|329.8310000000001|3.9955000000000025|35.58|3|1|0.2777777777777778|4|3|2|23|0|0.920692375869632|0.5563313298750276|2.197522968240106|-0.9826330368712916|1|0|False|1|1
36035|3-(5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl)-N,N-diethylpropan-1-amine|CCN(CC)CCCN1c2ccccc2CNc2ccccc21|23|309.45700000000005|4.482100000000004|18.51|3|1|0.4|6|3|2|23|0|0.8483753411761557|0.4855596284195657|2.2596205996098853|-0.7798331014095304|1|0|False|1|1
36036|3-(5,6-dihydrobenzo[b][1,4]benzodiazepin-5-ium-11-yl)propyl-methylazanium;dichloride|C[NH2+]CCCN1c2ccccc2C[NH2+]c2ccccc21|20|269.392|1.1165000000000007|36.46|1|2|0.2941176470588235|4|3|2|20|0|0.6331371006422964|0.3505689487201983|3.9003788983901337|-0.4352867061875449|1|0|False|1|1
36037|3-(5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl)-N-methylpropan-1-amine|CNCCCN1c2ccccc2CNc2ccccc21|20|267.37600000000003|3.359700000000002|27.3|3|2|0.2941176470588235|4|3|2|20|0|0.8318026893829712|0.4938233624117525|2.2214130574514126|-0.26208222109966|1|0|False|1|1
36039|3-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N-methylpropan-1-amine|CNCCCN1Cc2ccccc2Nc2ccccc21|20|267.37600000000003|3.359700000000002|27.3|3|2|0.2941176470588235|4|3|2|20|0|0.8318026893829712|0.4938233624117525|2.1946148827447622|-0.4855830152645101|1|0|False|1|1
36041|3-(9-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1Cc2ccc(Cl)cc2Nc2ccccc21|22|315.84800000000007|4.355300000000003|18.51|3|1|0.3333333333333333|4|3|2|22|0|0.9043070704174327|0.4726806933737213|2.281085994549393|-1.0236708652866455|1|0|False|1|1
36042|5-methyl-11H-benzo[b][1,4]benzodiazepin-6-one|CN1C(=O)c2ccccc2Nc2ccccc21|17|224.263|3.020200000000001|32.34|2|1|0.0714285714285714|0|3|2|17|0|0.7456113423055865|0.309402726542014|1.8910311030336509|-0.489300605677653|1|0|False|1|1
36043|2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCN1Cc2ccccc2Nc2ccccc21|22|296.43800000000005|2.674900000000001|19.71|2|2|0.3684210526315789|5|3|2|22|0|0.8842561154313581|0.394471663854441|3.2494589341098337|-0.3960169498340091|1|0|False|1|1
36044|2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-diethylethanamine|CCN(CC)CCN1Cc2ccccc2Nc2ccccc21|22|295.43000000000006|4.092000000000002|18.51|3|1|0.3684210526315789|5|3|2|22|0|0.8959521188095096|0.4740995570867878|2.235898837955988|-0.9324381283016|1|0|False|1|1
36047|5,11-dimethyl-6H-benzo[b][1,4]benzodiazepine|CN1Cc2ccccc2N(C)c2ccccc21|17|224.307|3.4043000000000028|6.48|2|0|0.2|0|3|2|17|0|0.6763590870800108|0.1574088204723848|1.9888612443209333|-0.3785724088951588|1|0|False|1|1
36049|N-(4-methoxyphenyl)-N-phenylacetamide|COc1ccc(N(C(C)=O)c2ccccc2)cc1|18|241.29|3.379800000000002|29.54|2|0|0.1333333333333333|3|2|2|18|0|0.8240358741133376|0.3133476678230903|1.69590411377472|-0.8833227909819891|1|0|False|1|1
36055|4-[(4-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one|COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1|24|321.38000000000005|3.2436200000000017|48.52|5|0|0.1578947368421052|4|3|3|24|0|0.6926684541741306|0.6612102663893415|2.1904142519538183|-1.266617870717892|1|0|False|1|1
36059|2-benzhydryloxyethylazanium;chloride|[NH3+]CCOC(c1ccccc1)c1ccccc1|17|228.315|2.0345000000000004|36.870000000000005|1|1|0.2|5|2|2|17|0|0.8349956224450196|0.346203275990775|2.3896985818405554|-0.2678812812120647|1|0|False|1|1
36060|2-benzhydryloxyethanamine|NCCOC(c1ccccc1)c1ccccc1|17|227.307|2.7513000000000014|35.25|2|1|0.2|5|2|2|17|0|0.852062338211617|0.4134623388143388|1.8066730433790177|-0.1155177717260941|1|0|False|1|1
36061|dimethyl-[2-[1-(2-methylphenyl)-1-phenylethoxy]ethyl]azanium;chloride|Cc1ccccc1C(C)(OCC[NH+](C)C)c1ccccc1|21|284.423|2.41962|13.670000000000002|1|1|0.3684210526315789|6|2|2|21|2|0.8599059045132404|0.298224725337452|3.5738142272055047|-0.2317549613120427|1|0|False|1|1
36062|N,N-dimethyl-2-[1-(2-methylphenyl)-1-phenylethoxy]ethanamine|Cc1ccccc1C(C)(OCCN(C)C)c1ccccc1|21|283.415|3.8367200000000032|12.47|2|0|0.3684210526315789|6|2|2|21|2|0.7984777194629036|0.29623986737218|2.6741545140373173|-0.6509180365648998|1|0|False|1|1
36063|dimethyl-[2-[1-(2-methylsulfanylphenyl)-1-phenylethoxy]ethyl]azanium;chloride|CSc1ccccc1C(C)(OCC[NH+](C)C)c1ccccc1|22|316.48999999999995|2.833100000000001|13.670000000000002|2|1|0.3684210526315789|7|2|2|22|2|0.789446133478541|0.3706335137590284|3.733060919421253|-0.3563428946900408|1|0|False|1|1
36064|N,N-dimethyl-2-[1-(2-methylsulfanylphenyl)-1-phenylethoxy]ethanamine|CSc1ccccc1C(C)(OCCN(C)C)c1ccccc1|22|315.4819999999999|4.250200000000004|12.47|3|0|0.3684210526315789|7|2|2|22|2|0.708790156960865|0.3752379577467715|2.876933127857976|-0.7564531028859498|1|0|False|1|1
36067|1-bromo-2-chloro-4-isothiocyanatobenzene|S=C=Nc1ccc(Br)c(Cl)c1|11|248.532|3.836800000000001|12.36|2|0|0.0|1|1|1|11|0|0.5432928060217191|0.1592797550532451|2.8062495670664607|-1.531623867252827|1|0|False|1|1
36072|2-(6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl)hexanoic acid|CCCCC(C(=O)O)C(=O)N1c2ccccc2NC(=O)c2ccccc21|26|352.3900000000001|3.8080000000000016|86.71000000000001|3|2|0.25|5|3|2|26|2|0.8012921641115769|0.6826188788210223|2.8359272916791216|0.0965583933333192|1|0|False|1|1
36075|[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]methylazanium;chloride|[NH3+]CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21|21|303.76900000000006|1.3163000000000014|68.17999999999999|2|2|0.1875|3|3|2|21|2|0.8976743697325744|0.477180594305511|2.9259738099955968|-0.8277445300414763|1|0|False|1|1
36076|3-(aminomethyl)-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one|NCC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21|21|302.761|2.0331|66.56|3|2|0.1875|3|3|2|21|2|0.9115159419689068|0.5903206752784648|2.5500882819643067|-0.7751450416241192|1|0|False|1|1
36079|2-acetyloxyethyl-benzyl-dimethylazanium;bromide|CC(=O)OCC[N+](C)(C)Cc1ccccc1|16|222.308|1.8261|26.3|2|0|0.4615384615384615|5|1|1|16|0|0.5609506825757685|0.22490378723144|2.243446027795885|0.3947675862275875|1|0|False|1|1
36080|2-acetyloxyethyl-benzyl-dimethylazanium|CC(=O)OCC[N+](C)(C)Cc1ccccc1|16|222.308|1.8261|26.3|2|0|0.4615384615384615|5|1|1|16|0|0.5609506825757685|0.22490378723144|2.243446027795885|0.3947675862275875|1|0|False|1|1
36082|N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine|CN(C)C1CCc2[nH]c3ccccc3c2C1|16|214.312|2.586800000000001|19.03|1|1|0.4285714285714285|1|3|2|16|2|0.7727666325443201|0.235522092997002|2.658353218508495|-0.3513702094311188|1|0|True|1|1
36084|2-[(2-butoxyphenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CCCCOc1ccccc1NC(=O)OCC[NH+](CC)CC|22|309.43000000000006|2.3387|52.0|3|2|0.5882352941176471|10|1|1|22|0|0.6523410802363823|0.3370222998944408|3.0377727368393623|-0.8790353143986955|1|0|False|1|1
36086|2-[(4-butoxyphenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CCCCOc1ccc(NC(=O)OCC[NH+](CC)CC)cc1|22|309.43|2.3387|52.0|3|2|0.5882352941176471|10|1|1|22|0|0.6523410802363822|0.3370222998944408|2.9714585929187667|-0.7782605594004817|1|0|False|1|1
36090|16-chloro-20-thia-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2(11),3,5,7,9,12,14(19),15,17-decaene|Clc1ccc2scc3c4c(ccc5ccccc54)nc-3c2c1|22|319.8160000000001|6.360900000000003|12.89|2|0|0.0|0|5|3|22|0|0.3233756968453442|0.2576749742252166|2.260934481447112|-1.2009185221212455|0|0|False|1|1
36091|N-phenyl-9H-fluoren-2-amine|c1ccc(Nc2ccc3c(c2)Cc2ccccc2-3)cc1|20|257.336|5.001400000000003|12.03|1|1|0.0526315789473684|2|4|3|20|0|0.5324800072990374|0.2657955184452634|1.7393688723145146|-0.6809957320214499|0|0|False|1|1
36093|1,2,3,4,5,6,8-heptachloronaphthalene|Clc1cc(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl|17|369.2890000000001|7.4136|0.0|0|0|0.0|0|2|2|17|0|0.3349054579158247|0.2651514198681589|2.654016319184424|-0.2444462659244941|0|0|False|1|1
36102|1-(4-methylphenyl)sulfonyl-3-[(2S)-1-phenylpropan-2-yl]urea|Cc1ccc(S(=O)(=O)NC(=O)NC(C)Cc2ccccc2)cc1|23|332.425|2.6141200000000007|75.27|3|2|0.2352941176470588|5|2|2|23|2|0.8835906605502053|0.6682702009952888|2.2741430842778083|-1.1958168620649958|1|0|False|1|1
36109|N,N-dimethyl-2,2-diphenoxyethanamine|CN(C)CC(Oc1ccccc1)Oc1ccccc1|19|257.333|3.0321000000000016|21.700000000000003|3|0|0.25|6|2|2|19|0|0.7424381824141622|0.3961580990146051|1.984761670797244|-0.5987299590408947|1|0|False|1|1
36110|6,11-dimethylnaphtho[2,3-b][1]benzothiole|Cc1c2ccccc2c(C)c2c1sc1ccccc12|19|262.377|5.824540000000003|0.0|1|0|0.1111111111111111|0|4|4|19|0|0.3740968986096987|0.2625942672615219|2.167611461007036|-0.5193410604920895|0|0|False|1|1
36113|9-phenyl-9H-fluorene-4-carbonitrile|N#Cc1cccc2c1-c1ccccc1C2c1ccccc1|21|267.331|4.718880000000003|23.79|1|0|0.05|1|4|3|21|2|0.489320595164486|0.2433371058214987|2.5000030188949527|-0.3418140592274333|1|0|False|1|1
36114|7-phenyl-7H-benzo[c]fluorene|c1ccc(C2c3ccccc3-c3c2ccc2ccccc32)cc1|23|292.381|6.000400000000004|0.0|0|0|0.0434782608695652|1|5|4|23|2|0.355231330126708|0.2545851726564337|2.32424819506376|0.1246271587322|0|0|False|1|1
36115|9-(3-chlorophenyl)-9H-fluorene|Clc1cccc(C2c3ccccc3-c3ccccc32)c1|20|276.766|5.500600000000004|0.0|0|0|0.0526315789473684|1|4|3|20|0|0.4304965759496773|0.2828319909802262|1.7996240092115148|-0.591404696114005|0|0|False|1|1
36116|9-[3-(trifluoromethyl)phenyl]-9H-fluorene|FC(F)(F)c1cccc(C2c3ccccc3-c3ccccc32)c1|23|310.31800000000004|5.866000000000004|0.0|0|0|0.1|1|4|3|23|0|0.412519631360068|0.2929790941411669|1.9671810317150928|-0.7140476983199607|0|0|False|1|1
36117|9-(3-methoxyphenyl)-9H-fluorene|COc1cccc(C2c3ccccc3-c3ccccc32)c1|21|272.34700000000004|4.855800000000004|9.23|1|0|0.1|2|4|3|21|0|0.5063140636129979|0.2112408131740124|1.7836664492162893|-0.3245899012123285|1|0|False|1|1
36118|4-(9H-fluoren-9-yl)-N,N-dimethylaniline|CN(C)c1ccc(C2c3ccccc3-c3ccccc32)cc1|22|285.39000000000004|4.913200000000004|3.24|1|0|0.1428571428571428|2|4|3|22|0|0.5054227654813245|0.3409021467715304|1.9041601360329103|-0.5159550548921771|1|0|False|1|1
36122|2,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3,9-diol;chloride|COc1cc2c(cc1O)CC[N+]1(C)Cc3c(ccc(OC)c3O)CC21|25|342.4150000000001|2.9151000000000007|58.92|4|2|0.4|2|4|2|25|4|0.8241435202475623|0.655458795236185|3.7730815449093615|1.9965532368756964|1|0|True|1|1
36123|2,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3,9-diol|COc1cc2c(cc1O)CC[N+]1(C)Cc3c(ccc(OC)c3O)CC21|25|342.4150000000001|2.9151000000000007|58.92|4|2|0.4|2|4|2|25|4|0.8241435202475623|0.655458795236185|3.7730815449093615|1.9965532368756964|1|0|True|1|1
36124|benzyl-(2-chloroethyl)-(2-phenoxyethyl)azanium;chloride|ClCC[NH+](CCOc1ccccc1)Cc1ccccc1|20|290.814|2.3893000000000004|13.670000000000002|1|1|0.2941176470588235|8|2|2|20|2|0.7372250515245429|0.2894823915247707|3.43660243867064|-0.3987274954968|1|0|False|1|1
36125|N-benzyl-N-(2-chloroethyl)-2-phenoxyethanamine|ClCCN(CCOc1ccccc1)Cc1ccccc1|20|289.80600000000004|3.806400000000002|12.47|2|0|0.2941176470588235|8|2|2|20|0|0.6853879578093109|0.2876358628566115|1.7526221839181648|-1.1653663012642497|1|0|False|1|1
36130|N-[2-(diethylamino)ethyl]naphthalene-1-carboxamide|CCN(CC)CCNC(=O)c1cccc2ccccc12|20|270.37600000000003|2.9114000000000013|32.34|2|1|0.3529411764705882|6|2|2|20|0|0.8750542123324558|0.4280366985355697|1.755868022112086|-1.433910315685105|1|0|False|1|1
36131|N-butyl-N-[2-(diethylamino)ethyl]naphthalene-1-carboxamide|CCCCN(CCN(CC)CC)C(=O)c1cccc2ccccc12|24|326.48400000000004|4.423900000000004|23.55|2|0|0.4761904761904761|9|2|2|24|0|0.6806564964953447|0.3054232440064165|2.016883256478705|-1.3372433849231713|1|0|False|1|1
36132|6-chloro-N-[2-(diethylamino)ethyl]naphthalene-1-carboxamide|CCN(CC)CCNC(=O)c1cccc2cc(Cl)ccc12|21|304.8210000000001|3.5648000000000017|32.34|2|1|0.3529411764705882|6|2|2|21|0|0.88470089185315|0.4457857665833864|1.9054895135221308|-1.655895409510624|1|0|False|1|1
36133|N-[2-(diethylamino)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide|CCN(CC)CCNC(=O)C1CCCc2ccccc21|20|274.408|2.5645000000000007|32.34|2|1|0.5882352941176471|6|2|1|20|2|0.8644438211727011|0.3034090248096036|2.546012388578003|-1.2391749743103448|1|0|False|1|1
36134|N-[2-(diethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide|CCN(CC)CCNC(=O)C1Cc2ccccc2CN1|20|275.396|1.1588999999999994|44.370000000000005|3|2|0.5625|6|2|1|20|2|0.8186647725068674|0.3994136673428607|2.704040728658976|-0.7862869372675402|1|0|False|1|1
36135|N-[2-(propan-2-ylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide|CC(C)NCCNC(=O)C1Cc2ccccc2CN1|19|261.369|0.8150999999999997|53.16|3|3|0.5333333333333333|5|2|1|19|2|0.6877700287665831|0.3666890128529451|2.7202981682900305|-0.3132779793681421|1|0|False|1|1
36136|N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-phenylnaphthalene-1-carboxamide|O=C(c1cccc2ccccc12)N(CC1=NCCN1)c1ccccc1|25|329.403|3.488300000000001|44.7|3|1|0.1428571428571428|4|4|3|25|0|0.7962139250924375|0.6474653319016083|2.320622545947952|-1.0229190962929318|1|0|False|1|1
36147|2-[2-(diaminomethylideneamino)-6-methylpyrimidin-4-yl]guanidine|Cc1cc(N=C(N)N)nc(N=C(N)N)n1|15|208.22900000000004|-1.4051799999999997|154.57999999999998|4|4|0.1428571428571428|2|1|1|15|0|0.3455753033414769|0.2280091422590674|3.2434123495731475|-0.5171248991942934|0|0|False|1|1
36157|5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one|CC(O)CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1|24|369.8740000000001|1.2413999999999998|65.78|6|1|0.5|4|3|2|24|2|0.8802567437432044|0.7264201602351491|2.821243337595943|-1.9528820755937624|1|0|False|1|1
36159|1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene|Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1|18|564.691|7.291400000000002|9.23|1|0|0.0|2|2|2|18|0|0.3482687048868971|0.2163272559996243|2.3378543584879914|-0.0811608454696|0|0|False|1|1
36183|4,5,6,7-tetrabromo-2-[2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione|O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O|32|951.472|7.678800000000002|74.76|4|0|0.1111111111111111|3|4|2|32|0|0.1800569738870534|0.4521238841035836|2.872121729990175|-0.1790773198161812|0|1|False|1|1
36185|1,2-dichloro-4-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.6485271466770044|-1.1024168689130065|0|0|False|1|1
36186|1,2-dichloro-4-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.6618414823413392|-0.9368624392773188|0|0|False|1|1
36187|1,2-dichloro-4-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.509411357377509|-0.6846145515331311|0|0|False|1|1
36188|1,2,3-trichloro-4-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569534|0.2688858291871013|1.931627116957612|-0.6954467459064764|0|0|False|1|1
36189|diethyl-[2-(2-methoxyphenoxy)ethyl]azanium;chloride|CC[NH+](CC)CCOc1ccccc1OC|16|224.324|0.9987|22.9|2|1|0.5384615384615384|7|1|1|16|0|0.746442837190491|0.2579704415395863|3.132148475348332|-0.24603975998735|1|0|False|1|1
36190|N,N-diethyl-2-(2-methoxyphenoxy)ethanamine|CCN(CC)CCOc1ccccc1OC|16|223.316|2.415800000000001|21.700000000000003|3|0|0.5384615384615384|7|1|1|16|0|0.7082878889283252|0.2683782970040303|1.6428346291944855|-1.0341244307229749|1|0|False|1|1
36192|4-methoxy-1,3-dimethylquinolin-2-one|COc1c(C)c(=O)n(C)c2ccccc12|15|203.241|1.85552|31.23|3|0|0.25|1|2|2|15|0|0.7079499488793478|0.3174989275183097|2.0115796478845915|0.0030425273752266|1|0|False|1|1
36194|2-[4-(1-adamantylmethyl)anilino]benzoic acid|O=C(O)c1ccccc1Nc1ccc(CC23CC4CC(CC(C4)C2)C3)cc1|27|361.4850000000001|5.887300000000005|49.33|2|2|0.4583333333333333|5|6|2|27|0|0.698195179615926|0.5276053018066158|3.35988072928283|-0.3714935301058074|0|0|False|1|1
36198|4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoic acid|O=C(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1|22|292.29400000000004|4.6590000000000025|82.25|4|2|0.0|3|3|3|22|0|0.6886236163934849|0.7632063894564857|2.1762156648790647|-0.3288753929924591|1|0|True|1|1
36199|3-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoic acid|O=C(O)c1cccc(N=Nc2c(O)ccc3ccccc23)c1|22|292.29400000000004|4.6590000000000025|82.25|4|2|0.0|3|3|3|22|0|0.6886236163934849|0.7632063894564857|2.233776104439505|-0.3660823346600454|1|0|True|1|1
36200|3-acetamido-5-[2-(methylamino)-2-oxoethyl]benzoic acid|CNC(=O)Cc1cc(NC(C)=O)cc(C(=O)O)c1|18|250.254|0.6316999999999995|95.5|3|3|0.25|4|1|1|18|0|0.7299952195516941|0.3631732680202778|1.957528887530376|-1.1177361048840555|1|0|False|1|1
36201|2-(1-adamantylamino)benzoic acid|O=C(O)c1ccccc1NC12CC3CC(CC(C3)C1)C2|20|271.36|3.765500000000003|49.33|2|2|0.5882352941176471|3|5|1|20|0|0.8795528296386868|0.3156685674412769|3.4085689578938307|-0.4431022135680399|1|0|False|1|1
36205|2-(quinolin-4-ylamino)acetic acid|O=C(O)CNc1ccnc2ccccc12|15|202.213|1.7313|62.22|3|2|0.0909090909090909|3|2|2|15|0|0.7952117380475598|0.5233341993307434|1.820655480163488|-0.9153700005261468|1|0|False|1|1
36206|2-(benzenesulfinyl)benzoic acid|O=C(O)c1ccccc1S(=O)c1ccccc1|17|246.287|2.5515000000000008|54.37|2|1|0.0|3|2|2|17|2|0.9050640082418516|0.4346903655675841|2.5259263835291463|-0.2553541949433999|1|0|False|1|1
36207|benzenesulfonic acid;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine|CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21|26|386.5860000000001|4.901100000000005|23.55|4|0|0.4285714285714285|4|4|2|26|4|0.7454999719210017|0.5176787766592101|3.392433688306271|-0.7370509397864383|1|0|False|1|1
36211|4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]benzoic acid|Cc1c(Nc2ccc(C(=O)O)cc2)c(=O)n(-c2ccccc2)n1C|24|323.35200000000003|2.9262200000000016|76.26000000000002|5|2|0.1111111111111111|4|3|3|24|0|0.7738270705169796|0.8578648199608289|1.9870123677098783|-1.2319661120686582|1|0|False|1|1
36218|1,2,4-trichloro-5-(4-chlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590729|0.2607162371296719|1.663317356467214|-0.7879886877053125|0|0|False|1|1
36230|N,N-diethyl-4-oxochromene-2-carboxamide|CCN(CC)C(=O)c1cc(=O)c2ccccc2o1|18|245.278|2.2750000000000004|50.52|3|0|0.2857142857142857|3|2|2|18|0|0.833113277592218|0.4372028530212594|2.010811425991914|-0.9108397230753664|1|0|False|1|1
36231|1,2,3-trichloro-5-(3,4,5-trichlorophenyl)benzene|Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cc(Cl)c1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|1.9559895819170308|-0.33712419746395|0|0|False|1|1
36238|2-(butan-2-ylamino)-N-[4-[4-[[2-(butan-2-ylamino)acetyl]amino]phenyl]sulfonylphenyl]acetamide|CCC(C)NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNC(C)CC)cc2)cc1|33|474.6270000000002|3.172600000000001|116.4|6|4|0.4166666666666667|12|2|2|33|4|0.3754822581001049|0.4076339212386002|2.937471320318497|-1.0581072649537486|1|0|False|1|1
36239|4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine|C[NH+]1Cc2c(N)cccc2C(c2ccccc2)C1|18|239.342|1.4290000000000005|30.46|1|2|0.25|1|3|2|18|4|0.7246193884726756|0.2672597326813266|3.92166674909488|0.1795378095539389|1|0|False|1|1
36241|4-(3-chloro-4-cyclohexylphenyl)butanoic acid|O=C(O)CCCc1ccc(C2CCCCC2)c(Cl)c1|19|280.795|4.795000000000004|37.3|1|1|0.5625|5|2|1|19|0|0.8414270072988046|0.2643714747224684|1.940705353780928|-0.0716544834071263|1|0|False|1|1
36242|3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione|CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O|18|284.14200000000005|3.2829000000000024|37.38|2|0|0.3846153846153846|1|3|1|18|4|0.74203098004674|0.2120569418096314|3.4090621632960625|-0.3730095567818778|1|0|False|1|1
36249|1-(3-phenoxyphenyl)ethanone|CC(=O)c1cccc(Oc2ccccc2)c1|16|212.248|3.6815000000000015|26.3|2|0|0.0714285714285714|3|2|2|16|0|0.7252380669901893|0.2963019138975439|1.4090906158165597|-0.6377189817173752|1|0|False|1|1
36250|4-(2,4-dichlorophenoxy)-2-methoxy-1-nitrobenzene|COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]|20|314.1240000000001|4.702500000000002|61.6|4|0|0.0769230769230769|4|2|2|20|0|0.6058281610917062|0.6085661982821792|1.869353837349479|-1.2959923519364251|1|0|False|1|1
36251|3-(3-bromophenyl)prop-2-enoic acid|O=C(O)C=Cc1cccc(Br)c1|12|227.057|2.546900000000001|37.3|1|1|0.0|2|1|1|12|0|0.7879268107070232|0.2116477989730975|1.8522198830861605|-0.0858175841086333|1|0|False|1|1
36252|2-[4-[[2-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-2-oxoacetyl]amino]benzoyl]oxyethyl-diethylazanium;dichloride|CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1|38|528.6500000000004|0.426800000000004|119.68|6|4|0.4285714285714285|14|2|2|38|0|0.2085939645674236|0.3848398959426186|3.552191949546364|-0.4751419028962658|0|0|False|1|1
36254|5-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-2,4-dinitrobenzamide|NC(=O)c1cc(Sc2ccc(N(CCCl)CCCl)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]|29|459.31100000000015|4.037100000000003|132.61|7|1|0.2352941176470588|10|2|2|29|0|0.322125909314646|0.5053393322913604|2.824340676146345|-1.193767924074428|1|0|False|1|1
36255|5-[4-[bis(2-bromoethyl)amino]phenyl]sulfanyl-2,4-dinitrobenzamide|NC(=O)c1cc(Sc2ccc(N(CCBr)CCBr)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]|29|548.2130000000002|4.349300000000003|132.61|7|1|0.2352941176470588|10|2|2|29|0|0.2653398421204771|0.5019629143168812|2.9470105885124624|-1.1894868188027865|0|0|False|1|1
36256|5-[4-[2-chloropropyl(ethyl)amino]phenyl]sulfanyl-2,4-dinitrobenzamide|CCN(CC(C)Cl)c1ccc(Sc2cc(C(N)=O)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1|29|438.8930000000002|4.206700000000003|132.61|7|1|0.2777777777777778|9|2|2|29|2|0.3518658135020219|0.5621099026163755|3.258188702499755|-1.331477298195924|1|0|False|1|1
36257|5-[[4-[2-chloroethyl(ethyl)amino]phenyl]methylamino]-2,4-dinitrobenzamide|CCN(CCCl)c1ccc(CNc2cc(C(N)=O)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1|29|421.8410000000002|3.279100000000001|144.64|7|2|0.2777777777777778|10|2|2|29|0|0.33978766298844|0.4861808534442677|2.558613704383932|-1.4150282658817654|1|0|True|1|1
36258|5-[4-[2-chloropropyl(ethyl)amino]anilino]-2,4-dinitrobenzamide|CCN(CC(C)Cl)c1ccc(Nc2cc(C(N)=O)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1|29|421.8410000000002|3.799100000000001|144.64|7|2|0.2777777777777778|9|2|2|29|2|0.3554349331664785|0.5457157141905998|3.1227360397778607|-1.3129111993389246|1|0|True|1|1
36259|5-[4-[bis(2-iodoethyl)amino]phenyl]sulfanyl-2,4-dinitrobenzamide|NC(=O)c1cc(Sc2ccc(N(CCI)CCI)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]|29|642.213|4.429500000000004|132.61|7|1|0.2352941176470588|10|2|2|29|0|0.1756476440482525|0.4635349249615795|3.067002409349852|-1.2089791834306376|0|0|False|1|1
36260|4-[(2-fluorophenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;bromide|COc1cc2c[nH+]cc(Cc3ccccc3F)c2cc1OC|22|298.33700000000005|3.4010000000000025|32.6|2|0|0.1666666666666666|4|3|3|22|0|0.7392522020197186|0.395573011971229|2.9563475330109323|-0.2845208214219227|1|0|False|1|1
36261|4-[(2-fluorophenyl)methyl]-6,7-dimethoxyisoquinoline|COc1cc2cncc(Cc3ccccc3F)c2cc1OC|22|297.32900000000006|3.981900000000003|31.35|3|0|0.1666666666666666|4|3|3|22|0|0.7296101226903792|0.4807606822993134|2.09153874180214|-0.4685740529946046|1|0|False|1|1
36262|4-[(3-fluorophenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;bromide|COc1cc2c[nH+]cc(Cc3cccc(F)c3)c2cc1OC|22|298.33700000000005|3.4010000000000025|32.6|2|0|0.1666666666666666|4|3|3|22|0|0.7392522020197186|0.395573011971229|2.947754126417527|-0.2651415066167863|1|0|False|1|1
36263|4-[(3-fluorophenyl)methyl]-6,7-dimethoxyisoquinoline|COc1cc2cncc(Cc3cccc(F)c3)c2cc1OC|22|297.32900000000006|3.981900000000003|31.35|3|0|0.1666666666666666|4|3|3|22|0|0.7296101226903792|0.4807606822993134|2.082945335208736|-0.4491947381894681|1|0|False|1|1
36264|4-[(4-fluorophenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;bromide|COc1cc2c[nH+]cc(Cc3ccc(F)cc3)c2cc1OC|22|298.33700000000005|3.4010000000000025|32.6|2|0|0.1666666666666666|4|3|3|22|0|0.7392522020197186|0.395573011971229|2.888773906637306|-0.1043605353377863|1|0|False|1|1
36265|4-[(4-fluorophenyl)methyl]-6,7-dimethoxyisoquinoline|COc1cc2cncc(Cc3ccc(F)cc3)c2cc1OC|22|297.32900000000006|3.981900000000003|31.35|3|0|0.1666666666666666|4|3|3|22|0|0.7296101226903792|0.4807606822993134|2.023965115428515|-0.2884137669104681|1|0|False|1|1
36266|4-benzyl-6,7-dimethoxyisoquinolin-2-ium;bromide|COc1cc2c[nH+]cc(Cc3ccccc3)c2cc1OC|21|280.34700000000004|3.2619000000000016|32.6|2|0|0.1666666666666666|4|3|3|21|0|0.7345231700435625|0.3876752086393784|2.834404276169876|0.2494809999681286|1|0|False|1|1
36267|4-benzyl-6,7-dimethoxyisoquinoline|COc1cc2cncc(Cc3ccccc3)c2cc1OC|21|279.33900000000006|3.842800000000002|31.35|3|0|0.1666666666666666|4|3|3|21|0|0.7267655016619734|0.4713337386971173|1.941241098364072|0.0566633287967476|1|0|False|1|1
36268|4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;bromide|COc1ccc(Cc2c[nH+]cc3cc(OC)c(OC)cc23)cc1OC|25|340.3990000000001|3.279100000000001|51.06|4|0|0.25|6|3|3|25|0|0.6909295083043976|0.6804916464980378|2.863295006490836|0.286195224920508|1|0|False|1|1
36269|4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline|COc1ccc(Cc2cncc3cc(OC)c(OC)cc23)cc1OC|25|339.3910000000001|3.860000000000003|49.81|5|0|0.25|6|3|3|25|0|0.6824184549395481|0.7022086737811208|2.0959294593619084|0.1242283811365479|1|0|False|1|1
36270|4-[(4-chlorophenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;bromide|COc1cc2c[nH+]cc(Cc3ccc(Cl)cc3)c2cc1OC|22|314.7920000000001|3.915300000000002|32.6|2|0|0.1666666666666666|4|3|3|22|0|0.7309980587796971|0.4031032816769727|2.883099181362581|-0.0022306888564681|1|0|False|1|1
36271|4-[(4-chlorophenyl)methyl]-6,7-dimethoxyisoquinoline|COc1cc2cncc(Cc3ccc(Cl)cc3)c2cc1OC|22|313.7840000000001|4.496200000000004|31.35|3|0|0.1666666666666666|4|3|3|22|0|0.7105648298355397|0.4893621182843095|2.0182903901537905|-0.18628392042915|1|0|False|1|1
36274|2-[[4-chloro-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile|CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1|17|252.709|1.8133799999999995|86.52|6|2|0.6|4|2|1|17|0|0.8499884325178948|0.469570044388598|2.904244173813801|-1.1691956800268477|1|0|False|1|1
36276|6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol|CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CC(C)CC1|27|370.5770000000002|7.456700000000008|29.46|2|1|0.68|6|3|1|27|6|0.5266084384043624|0.3233820364045331|3.888730232574868|1.3439501690702298|0|0|False|1|1
36278|2-(5-methoxy-2-oxo-3,3-diphenylindol-1-yl)acetic acid|COc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)C(=O)N2CC(=O)O|28|373.4080000000002|3.4608000000000017|66.84|3|1|0.1304347826086956|5|4|3|28|0|0.7437788762630385|0.7518405387787156|2.204264083124201|-0.3499067406594394|1|0|False|1|1
36279|(2,5-dimethoxyphenyl)-(2-methoxyphenyl)methanone|COc1ccc(OC)c(C(=O)c2ccccc2OC)c1|20|272.3|2.9434000000000013|44.760000000000005|4|0|0.1875|5|2|2|20|0|0.7849557747007339|0.5516940833680879|1.637778982204626|-0.494150604159325|1|0|False|1|1
36281|3-methyl-8b-propyl-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole|CCCC12CCN(C)C1Cc1ccccc12|16|215.34|2.984700000000002|3.24|1|0|0.6|2|3|1|16|4|0.7328305633392703|0.2025690566058929|3.356942787903316|1.0680552329340065|1|0|False|1|1
36283|4-[(S)-hydroxy-[(2R)-piperidin-2-yl]methyl]benzene-1,2-diol|Oc1ccc(C(O)C2CCCCN2)cc1O|16|223.272|1.2733|72.72|4|4|0.5|2|2|1|16|4|0.5697472536667831|0.2887280838376052|3.16243021265248|1.335669051984962|1|0|True|1|1
36286|N,N'-bis[4-[2-(diethylamino)ethylcarbamoyl]phenyl]oxamide|CCN(CC)CCNC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)cc1|38|524.6660000000004|2.407000000000002|122.88|6|4|0.4285714285714285|14|2|2|38|0|0.2816411486517834|0.3969956612904939|2.2225770534325786|-0.992157574758074|0|0|False|1|1
36287|2-[4-[[4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobutanoyl]amino]benzoyl]oxyethyl-diethylazanium;dichloride|CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCC(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1|40|556.7040000000004|1.2070000000000036|119.68|6|4|0.4666666666666667|17|2|2|40|0|0.2176139059356303|0.3869884060906239|3.5031391571090875|-0.4481774901912024|0|0|False|1|1
36289|2-[4-[[4-(diethylsulfamoyl)benzoyl]amino]benzoyl]oxyethyl-diethylazanium;chloride|CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)cc1|33|476.6190000000003|2.050900000000001|97.22|5|2|0.4166666666666667|12|2|2|33|0|0.4572274908672896|0.637734858805119|2.873452879717645|-1.3057769714117609|1|0|False|1|1
36291|2-[2-(1,3-benzoxazol-2-yl)phenoxy]-N,N-diethylethanamine|CCN(CC)CCOc1ccccc1-c1nc2ccccc2o1|23|310.39700000000005|4.215400000000004|38.5|4|0|0.3157894736842105|7|3|3|23|0|0.6548559981693296|0.6149684681480727|2.0092056742367514|-1.4228703804650265|1|0|False|1|1
36296|2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetic acid|O=C(O)CSc1nc(-c2ccccc2)ns1|16|252.32000000000005|2.3818|63.08|5|1|0.1|4|2|2|16|0|0.8463572445908937|0.6988635696132874|2.1925993114687348|-1.956757568105188|1|0|False|1|1
36297|4-[(2-chlorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one|CC1=NC(=Cc2ccccc2Cl)C(=O)O1|15|221.643|2.656100000000001|38.66|3|0|0.0909090909090909|1|2|1|15|0|0.5402630943356242|0.2440863793995772|2.371791360562158|-1.2999119526929863|1|0|False|1|1
36302|1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one;hydrochloride|O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2|25|337.4190000000001|3.520100000000002|38.77|4|0|0.3809523809523809|5|4|2|25|2|0.7827139943366325|0.5711401329193051|2.5300572176989125|-0.968152747240056|1|0|False|1|1
36303|1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one|O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2|25|337.4190000000001|3.520100000000002|38.77|4|0|0.3809523809523809|5|4|2|25|2|0.7827139943366325|0.5711401329193051|2.5300572176989125|-0.968152747240056|1|0|False|1|1
36304|1,2,3-trichloro-4-(4-chlorophenyl)benzene|Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)cc1|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590729|0.2607162371296719|1.7611152585651144|-0.7968621512917563|0|0|False|1|1
36305|2,4-bis(chloromethyl)-6-methylsulfanyl-1,3,5-triazine|CSc1nc(CCl)nc(CCl)n1|12|224.116|2.0711|38.67|4|0|0.5|3|1|1|12|0|0.5815207866760549|0.3270362215636323|3.2145303725966485|-1.276358983948725|1|0|False|1|1
36307|2-(4-nitrophenyl)sulfanyl-1-phenylethanone|O=C(CSc1ccc([N+](=O)[O-])cc1)c1ccccc1|19|273.313|3.5698000000000016|60.21|4|0|0.0714285714285714|5|2|2|19|0|0.3614444737410788|0.5937793852520116|1.7259335589091318|-1.6895889473613688|1|0|False|1|1
36309|4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,6-dimethylbenzoic acid|Cc1cc(NC(=O)N(CCCl)N=O)cc(C)c1C(=O)O|20|299.71400000000006|2.7557400000000003|99.07|4|2|0.3333333333333333|5|1|1|20|0|0.4958350777504897|0.5189443574556283|2.6737561437223505|-0.590502189160295|1|0|False|1|1
36315|1-[4-(dimethylamino)phenyl]-5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(CC(C)O)C(=O)NC(=O)N(c2ccc(N(C)C)cc2)C1=O|25|345.39900000000006|1.6688000000000005|89.94999999999999|5|2|0.3888888888888889|6|2|1|25|4|0.6045634079393634|0.5684527575626789|3.54483634891133|-0.3178498296795319|1|0|True|1|1
36316|(4-ethoxyphenyl)-pyridin-4-ylmethanone|CCOc1ccc(C(=O)c2ccncc2)cc1|17|227.263|2.7113000000000005|39.19|3|0|0.1428571428571428|4|2|2|17|0|0.7537312046977958|0.4258275696244804|1.6204263934575105|-0.9635496674387528|1|0|False|1|1
36322|5-[4-[2-chloroethyl(ethyl)amino]anilino]-2,4-dinitrobenzamide|CCN(CCCl)c1ccc(Nc2cc(C(N)=O)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1|28|407.8140000000002|3.4106000000000014|144.64|7|2|0.2352941176470588|9|2|2|28|0|0.3676456622191825|0.5403369018947468|2.563661593245657|-1.3816771599074715|1|0|True|1|1
36323|1-chloro-3-[2,2,2-trichloro-1-(3-chlorophenyl)ethyl]benzene|Clc1cccc(C(c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1|19|354.491|6.495500000000002|0.0|0|0|0.1428571428571428|2|2|2|19|0|0.5403341220433435|0.2970557187703225|2.265282375477181|-0.5834339850254262|0|0|False|1|1
36324|N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide|Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1|22|293.41400000000004|4.871880000000004|27.96|2|0|0.2631578947368421|4|2|2|22|0|0.5834394447063072|0.3461117617671356|2.7937205829118525|-0.6824988531389043|1|0|False|1|1
36327|1,2,3,5-tetrachloro-4-(2,3,4,6-tetrachlorophenyl)benzene|Clc1cc(Cl)c(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1Cl|20|429.77200000000016|8.580799999999998|0.0|0|0|0.0|1|2|2|20|0|0.3143277454606898|0.2806248553675476|2.357217757280006|-0.284756592505205|0|0|False|1|1
36329|5-chloro-3-methyl-2-nitro-1-benzofuran|Cc1c([N+](=O)[O-])oc2ccc(Cl)cc12|14|211.604|3.3028200000000005|56.28|3|0|0.1111111111111111|1|2|2|14|0|0.5371788861843327|0.3765015746545204|2.4311951605909243|-0.9164907253415427|1|0|False|1|1
36330|8-(3-fluorophenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one|CC(C)n1c(=O)nc(-c2cccc(F)c2)c2cc3c(cc21)OCO3|24|326.3270000000001|3.5122000000000018|53.35000000000001|5|0|0.2222222222222222|2|4|3|24|0|0.7229910688331572|0.5980747526065318|2.4522083696008767|-1.131009213695379|1|0|False|1|1
36331|8-phenyl-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one|CC(C)n1c(=O)nc(-c2ccccc2)c2cc3c(cc21)OCO3|23|308.3370000000001|3.3731000000000027|53.35000000000001|5|0|0.2222222222222222|2|4|3|23|0|0.7281013357991416|0.5866651025263737|2.3261635491976094|-0.7351152258800042|1|0|False|1|1
36335|N-(2,6-dibromophenyl)acetamide|CC(=O)Nc1c(Br)cccc1Br|12|292.958|3.170000000000001|29.1|1|1|0.125|1|1|1|12|0|0.8462664824885735|0.1999264312205085|2.0392314652539927|-0.9018899970835664|1|0|False|1|1
36337|8-(4-fluorophenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one|CC(C)n1c(=O)nc(-c2ccc(F)cc2)c2cc3c(cc21)OCO3|24|326.3270000000001|3.5122000000000018|53.35000000000001|5|0|0.2222222222222222|2|4|3|24|0|0.7229910688331572|0.5980747526065318|2.39063574516649|-1.0067923471815872|1|0|False|1|1
36340|N-dodecylbenzamide|CCCCCCCCCCCCNC(=O)c1ccccc1|21|289.463|5.337300000000005|29.1|1|1|0.631578947368421|12|1|1|21|0|0.5171376574192003|0.1870940729739198|1.5719528259807198|-0.4970391534783238|0|0|False|1|1
36341|3-[5-(3-bromophenyl)tetrazol-2-yl]-1-piperidin-1-ylpropan-1-one|O=C(CCn1nnc(-c2cccc(Br)c2)n1)N1CCCCC1|22|364.2470000000002|2.5052000000000003|63.91|5|0|0.4666666666666667|4|3|2|22|0|0.8364093715443728|0.6591510233621831|2.219603645648295|-2.312490332734596|1|0|False|1|1
36342|1,3-dichloro-2-phenylbenzene|Clc1cccc(Cl)c1-c1ccccc1|14|223.102|4.660400000000003|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.4616002010767524|-0.6851931872967929|1|0|False|1|1
36343|2-(2-phenylacetyl)benzoic acid|O=C(O)c1ccccc1C(=O)Cc1ccccc1|18|240.258|2.810200000000001|54.37|2|1|0.0666666666666666|4|2|2|18|0|0.835880509102496|0.4565024105528451|1.5498733445439503|-0.1366917132576555|1|0|False|1|1
36345|N-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]-N-methylacetamide|CC(=O)N(C)Cc1nc(-c2ccccc2)c(-c2ccccc2)o1|23|306.36500000000007|3.986900000000003|46.34|3|0|0.1578947368421052|4|3|3|23|0|0.7319926399017004|0.5360904388883853|2.089132080666141|-0.8975708693047738|1|0|False|1|1
36348|2-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]guanidine|NC(N)=NCc1nc(-c2ccccc2)c(-c2ccccc2)o1|22|292.34200000000004|2.782000000000001|90.43|3|2|0.0588235294117647|4|3|3|22|0|0.5711728665676948|0.6817203392823112|2.279401722571372|-0.0817613769885727|1|0|False|1|1
36352|2-[4-(3,7-dimethylocta-2,6-dienyl)piperazin-1-yl]-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide|CC(C)=CCCC(C)=CCN1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1|30|417.51000000000016|2.948200000000001|104.22|7|1|0.5238095238095238|10|2|1|30|0|0.2716246031425512|0.3745787109938245|2.8427372195513776|-0.8588165309476931|1|0|False|1|1
36353|N-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]acetamide|CC(=O)NCc1nc(-c2ccccc2)c(-c2ccccc2)o1|22|292.3380000000001|3.644700000000002|55.13|3|1|0.1111111111111111|4|3|3|22|0|0.7983239490030907|0.6561414191188799|1.9692760014175263|-0.7962586263183091|1|0|False|1|1
36354|N-(2,6-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1H-imidazol-2-amine|C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl|17|270.163|2.945000000000001|27.63|3|1|0.25|3|2|1|17|0|0.8550109180065684|0.3280951225278061|3.060173312609788|-0.7376948250021824|1|0|False|1|1
36355|(5-chloro-2-methylphenyl)-phenylmethanone|Cc1ccc(Cl)cc1C(=O)c1ccccc1|16|230.694|3.8794200000000014|17.07|1|0|0.0714285714285714|2|2|2|16|0|0.7159572957157853|0.212402233669811|1.4516007830406412|-1.1392359503145495|1|0|False|1|1
36357|2-(dipentylamino)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide|CCCCCN(CCCCC)CC(=O)NN=Cc1ccc([N+](=O)[O-])o1|25|352.4350000000001|3.3203000000000014|100.98|6|1|0.6470588235294118|13|1|1|25|0|0.2538973879715276|0.3903264005313817|2.519350137275543|-1.7587245950991928|1|0|False|1|1
36376|9H-fluoren-3-yl-(4-methoxyphenyl)methanone|COc1ccc(C(=O)c2ccc3c(c2)-c2ccccc2C3)cc1|23|300.3570000000001|4.497400000000003|26.3|2|0|0.0952380952380952|3|4|3|23|0|0.5207903240567547|0.3584918751078629|1.8281331139612045|-0.2377034017352608|1|0|False|1|1
36377|2-[(4-chlorophenyl)-ethoxymethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine|CCOC(C1=NCCCCN1)c1ccc(Cl)cc1|18|266.77200000000005|3.1995000000000013|33.62|3|1|0.5|4|2|1|18|2|0.908015834627976|0.3620440381011041|3.076333881526658|-0.3013644156559555|1|0|False|1|1
36378|2-[ethoxy(phenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine|CCOC(C1=NCCCCN1)c1ccccc1|17|232.32700000000008|2.546100000000001|33.62|3|1|0.5|4|2|1|17|2|0.8651913620515023|0.3471162365184259|3.01886226814453|-0.0111642383107176|1|0|False|1|1
36379|2-[(2-chlorophenyl)-ethoxymethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepine|CCOC(C1=NCCCCN1)c1ccccc1Cl|18|266.77200000000005|3.1995000000000013|33.62|3|1|0.5|4|2|1|18|2|0.908015834627976|0.3620440381011041|3.1743406862603862|-0.3248062282769777|1|0|False|1|1
36383|2-[4-[bis(2-hydroxyethyl)amino]-2-nitroanilino]ethanol|O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO|20|285.3|-0.21|119.1|7|4|0.5|9|1|1|20|0|0.3659022624624745|0.2425206180599499|2.45305229888794|-1.4998408837173005|1|0|False|1|1
36384|1-butyl-2-[ethoxy(phenyl)methyl]-4,5-dihydroimidazole|CCCCN1CCN=C1C(OCC)c1ccccc1|19|260.381|3.278400000000002|24.83|3|0|0.5625|7|2|1|19|2|0.7513152437684439|0.2897871903268575|3.0448345319263934|-0.5818368658111|1|0|False|1|1
36385|2-[ethoxy(phenyl)methyl]-5-methyl-4,5-dihydro-1H-imidazole|CCOC(C1=NCC(C)N1)c1ccccc1|16|218.30000000000004|2.1544|33.62|3|1|0.4615384615384615|4|2|1|16|4|0.839805312545048|0.340401265994503|3.498411349776225|0.1160405889441312|1|0|False|1|1
36386|2-[phenyl(propoxy)methyl]-4,5-dihydro-1H-imidazole|CCCOC(C1=NCCN1)c1ccccc1|16|218.3|2.1560000000000006|33.62|3|1|0.4615384615384615|5|2|1|16|2|0.8212822297583474|0.3488584468462821|3.004451218935448|-0.1868791114743062|1|0|False|1|1
36387|2-[(3,4-dichlorophenyl)-ethoxymethyl]-4,5-dihydro-1H-imidazole|CCOC(C1=NCCN1)c1ccc(Cl)c(Cl)c1|17|273.163|3.072700000000001|33.62|3|1|0.4166666666666667|4|2|1|17|2|0.9142087296238492|0.3640770108810431|3.213592729682992|-0.5848407002049352|1|0|False|1|1
36390|2,7-ditert-butylacridine-3,6-diamine|CC(C)(C)c1cc2cc3cc(C(C)(C)C)c(N)cc3nc2cc1N|24|321.468|5.147400000000004|64.92999999999999|3|2|0.3809523809523809|0|3|3|24|0|0.444470112588543|0.554662518453383|2.7438241501438654|-0.2431414109641999|0|0|False|1|1
36392|N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline|CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|23|355.70000000000005|3.977000000000003|89.52|5|0|0.5|7|1|1|23|0|0.4190296626891382|0.4845978741028161|2.6973613114353707|-1.1818922006973789|1|0|False|1|1
36395|6-methoxy-2-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;chloride|COc1ccc2c(c1)CCC(C[NH+]1CCCCC1)C2=O|20|274.384|1.5090999999999994|30.74|2|1|0.5882352941176471|3|3|1|20|2|0.9055220305607694|0.2706966721503774|3.9977223145866585|0.3155767555685099|1|0|False|1|1
36396|6-methoxy-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|COc1ccc2c(c1)CCC(CN1CCCCC1)C2=O|20|273.3759999999999|2.926200000000001|29.54|3|0|0.5882352941176471|3|3|1|20|2|0.8477799824775692|0.2806892092643896|2.5759825267882484|-0.16594432633844|1|0|False|1|1
36399|2,4-dichloro-1-phenylbenzene|Clc1ccc(-c2ccccc2)c(Cl)c1|14|223.102|4.660400000000002|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.3501386626152154|-1.0111804471185784|1|0|False|1|1
36400|1,3-dichloro-5-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2cc(Cl)cc(Cl)c2)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.6034844788819012|-0.5463542574000688|0|0|False|1|1
36401|1,2,3,4-tetrachloro-5-phenylbenzene|Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.4485827200765191|0.2607162371296719|1.924610013809872|-0.4405903024377688|0|0|False|1|1
36402|1,2,4,5-tetrachloro-3-phenylbenzene|Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl|16|291.9920000000001|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590729|0.2607162371296719|1.962145678145536|-0.4113078841516938|0|0|False|1|1
36405|3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine|CN(C)CCC=C1c2ccccc2CS(=O)(=O)c2ccccc21|23|327.449|3.357300000000002|37.38|3|0|0.2631578947368421|3|3|2|23|0|0.8673623434928978|0.4461275932388523|2.622261193092177|-0.6317953997988174|1|0|False|1|1
36407|7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxamide|NC(=O)C1c2ccccc2CCc2ncccc21|18|238.29|1.7974|55.98|2|1|0.2|1|3|2|18|2|0.8231849602814563|0.3700915512795719|2.7963779643668936|-0.3337779878540833|1|0|False|1|1
36412|N',N'-bis(2-chloroethyl)benzohydrazide|O=C(NN(CCCl)CCCl)c1ccccc1|16|261.152|2.111|32.34|2|1|0.3636363636363636|6|1|1|16|0|0.6279883186222383|0.2970526951222306|2.424622321502177|-0.6181558966255561|1|0|False|1|1
36415|1-methyl-2-(4-nitrophenyl)benzene|Cc1ccccc1-c1ccc([N+](=O)[O-])cc1|16|213.236|3.5702200000000026|43.14|2|0|0.0769230769230769|2|2|2|16|0|0.564966340513739|0.3101504173860992|1.5030407830406407|-1.1023147921079872|1|0|False|1|1
36417|5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one|CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1|21|325.8210000000001|1.4903999999999995|45.55|5|0|0.4285714285714285|2|3|2|21|0|0.8401556473772674|0.5105088106108874|2.2463513127398613|-2.158530476064943|1|0|False|1|1
36420|(5,7-dichloro-2,3-dihydro-1-benzofuran-2-yl)methylazanium;chloride|[NH3+]CC1Cc2cc(Cl)cc(Cl)c2O1|13|219.091|1.5388000000000006|36.870000000000005|1|1|0.3333333333333333|1|2|1|13|2|0.7636186224919873|0.1919649930608714|3.69710820554357|-0.4390870201804077|1|0|False|1|1
36421|(5,7-dichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine|NCC1Cc2cc(Cl)cc(Cl)c2O1|13|218.083|2.2556000000000003|35.25|2|1|0.3333333333333333|1|2|1|13|2|0.7840168522783763|0.2299313781720396|2.909815897851262|-0.5307862107164463|1|0|False|1|1
36422|(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methylazanium;chloride|[NH3+]CC1Cc2c(Cl)c(Cl)cc(Cl)c2O1|14|253.536|2.1922000000000006|36.870000000000005|1|1|0.3333333333333333|1|2|1|14|2|0.7655162671124086|0.2011515805898026|3.967441956206639|-0.1640999317099357|1|0|False|1|1
36423|(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine|NCC1Cc2c(Cl)c(Cl)cc(Cl)c2O1|14|252.528|2.9090000000000016|35.25|2|1|0.3333333333333333|1|2|1|14|2|0.7801541278402007|0.2400023565310668|3.2215860857612943|-0.2492491800648286|1|0|False|1|1
36429|N-[4-(2-phenylethyl)phenyl]acetamide|CC(=O)Nc1ccc(CCc2ccccc2)cc1|18|239.318|3.430200000000002|29.1|1|1|0.1875|4|2|2|18|0|0.869753778115925|0.3268803971769638|1.3803914614948738|-0.7400877733131221|1|0|False|1|1
36430|N-hydroxy-N-[4-(2-phenylethyl)phenyl]acetamide|CC(=O)N(O)c1ccc(CCc2ccccc2)cc1|19|255.317|3.213900000000001|40.540000000000006|2|1|0.1875|4|2|2|19|0|0.6728544817785644|0.4323625726862971|1.926572020447594|-0.133643718524221|1|0|False|1|1
36431|8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride|O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1|28|385.5120000000001|2.0882|69.64000000000001|6|0|0.7142857142857143|6|4|1|28|0|0.551662995519089|0.4612776751376758|2.9974214973831472|-1.104169623181647|1|0|False|1|1
36433|7,10-dihydroxy-3,8-dimethoxy-1-methylbenzo[b]xanthene-6,11,12-trione|COc1cc(C)c2c(=O)c3c(oc2c1)C(=O)c1c(O)c(OC)cc(O)c1C3=O|28|382.3240000000001|2.3052200000000007|123.27|8|2|0.15|2|4|3|28|0|0.5063745810433578|0.5312136493108305|2.754434265310437|1.3333306304078394|1|0|True|1|1
36436|4,9-dibromo-3,7,8,10-tetramethoxy-1-methylbenzo[b]xanthene-6,11,12-trione|COc1cc(C)c2c(=O)c3c(oc2c1Br)C(=O)c1c(OC)c(OC)c(Br)c(OC)c1C3=O|32|568.1700000000002|4.436220000000003|101.27|8|0|0.2272727272727272|4|4|3|32|0|0.3566704718993073|0.5456638876212194|3.179610400714361|0.8943505748662125|0|1|True|1|1
36437|1-[(3-chlorophenyl)methyl-methylamino]-3-[3-(dimethylamino)propyl]-3-phenylindol-2-one|CN(C)CCCC1(c2ccccc2)C(=O)N(N(C)Cc2cccc(Cl)c2)c2ccccc21|32|448.0100000000002|5.361500000000006|26.790000000000006|3|0|0.2962962962962963|8|4|3|32|2|0.4646320066842958|0.520583953512239|3.1196927084970367|-0.642937231888178|0|1|False|1|1
36438|1-[(4-chlorophenyl)methyl-methylamino]-3-[2-(dimethylamino)ethyl]-3-phenylindol-2-one|CN(C)CCC1(c2ccccc2)C(=O)N(N(C)Cc2ccc(Cl)cc2)c2ccccc21|31|433.98300000000006|4.9714000000000045|26.790000000000006|3|0|0.2692307692307692|7|4|3|31|2|0.5258672379889463|0.5355869970584345|3.0722674388574216|-0.5112369598252806|1|1|False|1|1
36439|1-[(4-chlorophenyl)methyl-methylamino]-3-[2-(diethylamino)ethyl]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)Cc2ccc(Cl)cc2)c2ccccc21|33|462.03700000000026|5.751600000000006|26.790000000000006|3|0|0.3214285714285714|9|4|3|33|2|0.4055083985567735|0.4642710196483194|3.133867029574435|-0.6533252953357485|0|1|False|1|1
36440|3-[1-[(4-chlorophenyl)methyl-methylamino]-2-oxo-3-phenylindol-3-yl]propyl-dimethylazanium;chloride|CN(Cc1ccc(Cl)cc1)N1C(=O)C(CCC[NH+](C)C)(c2ccccc2)c2ccccc21|32|449.0180000000001|3.9444000000000026|27.99|2|1|0.2962962962962963|8|4|3|32|2|0.5648676597438326|0.51158968129923|3.679261432081145|-0.3588263895254281|1|0|False|1|1
36441|1-[(4-chlorophenyl)methyl-methylamino]-3-[3-(dimethylamino)propyl]-3-phenylindol-2-one|CN(C)CCCC1(c2ccccc2)C(=O)N(N(C)Cc2ccc(Cl)cc2)c2ccccc21|32|448.0100000000002|5.361500000000006|26.790000000000006|3|0|0.2962962962962963|8|4|3|32|2|0.4646320066842958|0.520583953512239|3.08093412861538|-0.4907005276713343|0|1|False|1|1
36442|3-[3-(dimethylamino)propyl]-1-[(2-fluorophenyl)methyl-methylamino]-3-phenylindol-2-one|CN(C)CCCC1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2F)c2ccccc21|32|431.5550000000002|4.847200000000005|26.790000000000006|3|0|0.2962962962962963|8|4|3|32|2|0.5103071425665898|0.517380922506326|3.1262019223600968|-0.6335712437262844|1|1|False|1|1
36443|3-[3-(dimethylamino)propyl]-1-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylindol-2-one|Cc1ccccc1CN(C)N1C(=O)C(CCCN(C)C)(c2ccccc2)c2ccccc21|32|427.5920000000001|5.016520000000005|26.79|3|0|0.3214285714285714|8|4|3|32|2|0.5052188403816169|0.5163328092693906|3.1133721674995725|-0.399075475124128|0|1|False|1|1
36444|3-[2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl-methylamino]-3-phenylindol-2-one|COc1ccccc1CN(C)N1C(=O)C(CCN(C)C)(c2ccccc2)c2ccccc21|32|429.5640000000001|4.326600000000004|36.02|4|0|0.2962962962962963|8|4|3|32|2|0.5341604882707338|0.6445857044247383|3.1021933002130133|-0.3220659037573999|1|1|False|1|1
36445|3-[3-(dimethylamino)propyl]-1-[(2-methoxyphenyl)methyl-methylamino]-3-phenylindol-2-one|COc1ccccc1CN(C)N1C(=O)C(CCCN(C)C)(c2ccccc2)c2ccccc21|33|443.59100000000007|4.716700000000004|36.02|4|0|0.3214285714285714|9|4|3|33|2|0.4796296476008914|0.5767299830543349|3.111836915008149|-0.3078842439738121|1|1|False|1|1
36446|3-[2-(diethylamino)ethyl]-1-[(3-methoxyphenyl)methyl-methylamino]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)Cc2cccc(OC)c2)c2ccccc21|34|457.6180000000003|5.106800000000005|36.02000000000001|4|0|0.3448275862068966|10|4|3|34|2|0.4240614070887468|0.5173723878038836|3.158106050733336|-0.5790118565469909|0|1|False|1|1
36447|3-[3-(dimethylamino)propyl]-1-[(3-methoxyphenyl)methyl-methylamino]-3-phenylindol-2-one|COc1cccc(CN(C)N2C(=O)C(CCCN(C)C)(c3ccccc3)c3ccccc32)c1|33|443.5910000000001|4.716700000000005|36.02|4|0|0.3214285714285714|9|4|3|33|2|0.4796296476008911|0.5767299830543349|3.1054131834205885|-0.4190631897575969|1|1|False|1|1
36448|3-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl-methylamino]-3-phenylindol-2-one|COc1ccc(CN(C)N2C(=O)C(CCN(C)C)(c3ccccc3)c3ccccc32)cc1|32|429.5640000000001|4.326600000000004|36.02|4|0|0.2962962962962963|8|4|3|32|2|0.5341604882707338|0.6445857044247383|3.0580560221065047|-0.331005207469303|1|1|False|1|1
36449|3-[2-(diethylamino)ethyl]-1-[(4-methoxyphenyl)methyl-methylamino]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)Cc2ccc(OC)cc2)c2ccccc21|34|457.6180000000003|5.106800000000005|36.02000000000001|4|0|0.3448275862068966|10|4|3|34|2|0.4240614070887468|0.5173723878038836|3.1229239730172367|-0.4795163420739322|0|1|False|1|1
36450|3-[3-(dimethylamino)propyl]-1-[(4-methoxyphenyl)methyl-methylamino]-3-phenylindol-2-one|COc1ccc(CN(C)N2C(=O)C(CCCN(C)C)(c3ccccc3)c3ccccc32)cc1|33|443.59100000000007|4.716700000000005|36.02|4|0|0.3214285714285714|9|4|3|33|2|0.4796296476008913|0.5767299830543349|3.069108273436955|-0.3165526596944454|1|1|False|1|1
36451|3-[2-(diethylamino)ethyl]-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)Cc2ccc(SC)cc2)c2ccccc21|34|473.68600000000026|5.820100000000006|26.790000000000006|4|0|0.3448275862068966|10|4|3|34|2|0.3467693333368178|0.4825648890187974|3.252237057870528|-0.7045698650630502|0|1|False|1|1
36452|1-[(2-chloro-3-methoxyphenyl)methyl-methylamino]-3-[2-(diethylamino)ethyl]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)Cc2cccc(OC)c2Cl)c2ccccc21|35|492.06300000000033|5.760200000000006|36.02000000000001|4|0|0.3448275862068966|10|4|3|35|2|0.360989697065021|0.5192455194134654|3.3055024483940016|-0.5033650818057369|0|1|False|1|1
36453|3-[3-(dimethylamino)propyl]-1-[furan-2-ylmethyl(methyl)amino]-3-phenylindol-2-one|CN(C)CCCC1(c2ccccc2)C(=O)N(N(C)Cc2ccco2)c2ccccc21|30|403.5260000000002|4.301100000000004|39.93000000000001|4|0|0.32|8|4|3|30|2|0.5622064927074363|0.6519297545426603|3.221490341582415|-0.5123874702979733|1|1|False|1|1
36454|3-[3-(dimethylamino)propyl]-1-[methyl(thiophen-2-ylmethyl)amino]-3-phenylindol-2-one|CN(C)CCCC1(c2ccccc2)C(=O)N(N(C)Cc2cccs2)c2ccccc21|30|419.59400000000016|4.769600000000005|26.790000000000006|4|0|0.32|8|4|3|30|2|0.5262107858591706|0.59714890728254|3.222704295070788|-0.8149221869265232|1|1|False|1|1
36456|(2R,3R)-2,3-dihydroxybutanedioic acid;1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4H-pyrimidine|CN1CCCN=C1C=Cc1cccs1|14|206.314|2.4953000000000003|15.6|3|0|0.3636363636363636|2|2|1|14|0|0.7256113121247147|0.2095565869509575|3.02623593278407|-1.3610281012679142|1|0|False|1|1
36459|2-(butylamino)-1-(3,4-dihydroxyphenyl)ethanone|CCCCNCC(=O)c1ccc(O)c(O)c1|16|223.272|1.6702|69.56|4|3|0.4166666666666667|6|1|1|16|0|0.3895953531955924|0.4392132723323705|2.069050573250429|0.0938941335299124|1|0|True|1|1
36460|3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one|CC(=O)CC1(O)C(=O)Nc2ccccc21|15|205.213|0.8053999999999999|66.39999999999999|3|2|0.2727272727272727|2|2|1|15|2|0.7502391387032761|0.3406893764425361|2.785296977715772|0.6600658913951867|1|0|False|1|1
36477|2-(2,3,5-trichlorophenoxy)acetic acid|O=C(O)COc1cc(Cl)cc(Cl)c1Cl|14|255.484|3.1102000000000007|46.53|2|1|0.125|3|1|1|14|0|0.8442550207983773|0.3003569667628127|1.99607642768798|-1.1544769489668358|1|0|False|1|1
36478|3-[3-chloro-4-[chloro(difluoro)methyl]sulfanylphenyl]-1,1-dimethylurea|CN(C)C(=O)Nc1ccc(SC(F)(F)Cl)c(Cl)c1|18|315.172|4.314700000000002|32.34|2|1|0.3|3|1|1|18|0|0.6655397460335983|0.2933405670358517|2.690114280329066|-1.798036774808767|1|0|False|1|1
36487|2,3-dihydro-1H-phenalen-2-yl-(3-methoxy-3-oxopropyl)-methylazanium;chloride|COC(=O)CC[NH+](C)C1Cc2cccc3cccc(c23)C1|21|284.37900000000013|1.3848000000000005|30.74|2|1|0.3888888888888889|4|3|2|21|2|0.8601245363516072|0.4064089190327036|3.792722075966912|0.1816120444863667|1|0|False|1|1
36489|1-(cyclopropylmethyl)-6-methoxy-4-phenylquinazolin-2-one|COc1ccc2c(c1)c(-c1ccccc1)nc(=O)n2CC1CC1|23|306.3650000000001|3.482100000000002|44.12|4|0|0.2631578947368421|4|4|3|23|0|0.7409725334358931|0.6136810490230553|2.0610936191276803|-0.9869683519626476|1|0|False|1|1
36491|1-[benzyl(methyl)amino]-3-[3-(diethylamino)propyl]-3-phenylindol-2-one|CCN(CC)CCCC1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2)c2ccccc21|33|441.6190000000002|5.488300000000006|26.790000000000006|3|0|0.3448275862068966|10|4|3|33|2|0.4163123783278749|0.4121920299635335|3.083699096074564|-0.4693036581921726|0|1|False|1|1
36492|1-[benzyl(methyl)amino]-3-phenyl-3-(3-pyrrolidin-1-ylpropyl)indol-2-one|CN(Cc1ccccc1)N1C(=O)C(CCCN2CCCC2)(c2ccccc2)c2ccccc21|33|439.6030000000001|5.2423000000000055|26.79|3|0|0.3448275862068966|8|5|3|33|2|0.4800952187569483|0.5190768016870257|3.019203275714782|-0.5090275405713272|0|1|False|1|1
36493|1-[benzyl(methyl)amino]-3-[3-(3-methylpiperidin-1-yl)propyl]-3-phenylindol-2-one|CC1CCCN(CCCC2(c3ccccc3)C(=O)N(N(C)Cc3ccccc3)c3ccccc32)C1|35|467.65700000000027|5.878400000000006|26.790000000000006|3|0|0.3870967741935484|8|5|3|35|4|0.4139954557882448|0.5227314403150111|3.3748792390075035|-0.4831348671761998|0|1|False|1|1
36494|dimethyl-[2-[1-[methyl(2-phenylethyl)amino]-2-oxo-3-phenylindol-3-yl]ethyl]azanium;chloride|CN(CCc1ccccc1)N1C(=O)C(CC[NH+](C)C)(c2ccccc2)c2ccccc21|31|414.5730000000001|2.9434000000000022|27.99|2|1|0.2962962962962963|8|4|3|31|2|0.613885101457425|0.5008543385098815|3.621635815144055|-0.1138710380831645|1|0|False|1|1
36495|3-[2-(dimethylamino)ethyl]-1-[methyl(2-phenylethyl)amino]-3-phenylindol-2-one|CN(C)CCC1(c2ccccc2)C(=O)N(N(C)CCc2ccccc2)c2ccccc21|31|413.5650000000001|4.360500000000004|26.790000000000006|3|0|0.2962962962962963|8|4|3|31|2|0.5489837620466914|0.5122638719595399|3.063302885152698|-0.1855225130071645|1|1|False|1|1
36496|3-[2-(diethylamino)ethyl]-1-[methyl(2-phenylethyl)amino]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)CCc2ccccc2)c2ccccc21|33|441.61900000000026|5.140700000000005|26.790000000000006|3|0|0.3448275862068966|10|4|3|33|2|0.4358167967740637|0.4124458704582204|3.1254780434429845|-0.3473511180217606|0|1|False|1|1
36497|dimethyl-[3-[1-[methyl(2-phenylethyl)amino]-2-oxo-3-phenylindol-3-yl]propyl]azanium;chloride|CN(CCc1ccccc1)N1C(=O)C(CCC[NH+](C)C)(c2ccccc2)c2ccccc21|32|428.6000000000001|3.3335000000000026|27.99|2|1|0.3214285714285714|9|4|3|32|2|0.5662547733282981|0.4498241147907849|3.66432986348252|-0.0781159024788156|1|0|False|1|1
36498|3-[3-(dimethylamino)propyl]-1-[methyl(2-phenylethyl)amino]-3-phenylindol-2-one|CN(C)CCCC1(c2ccccc2)C(=O)N(N(C)CCc2ccccc2)c2ccccc21|32|427.5920000000002|4.750600000000004|26.790000000000006|3|0|0.3214285714285714|9|4|3|32|2|0.4930342424564957|0.4590312452433928|3.0725061176631216|-0.1751646573162844|1|1|False|1|1
36499|3-[1-[benzyl(ethyl)amino]-2-oxo-3-phenylindol-3-yl]propyl-dimethylazanium;chloride|CCN(Cc1ccccc1)N1C(=O)C(CCC[NH+](C)C)(c2ccccc2)c2ccccc21|32|428.6000000000001|3.6811000000000025|27.99|2|1|0.3214285714285714|9|4|3|32|2|0.5631355641524421|0.4505447540290105|3.702807121007603|-0.1600079278697406|1|0|False|1|1
36500|1-[benzyl(ethyl)amino]-3-[3-(dimethylamino)propyl]-3-phenylindol-2-one|CCN(Cc1ccccc1)N1C(=O)C(CCCN(C)C)(c2ccccc2)c2ccccc21|32|427.5920000000001|5.098200000000006|26.79|3|0|0.3214285714285714|9|4|3|32|2|0.4754305015351395|0.4589612159983924|3.110983375188205|-0.3221367961233344|0|1|False|1|1
36501|1-[(2-chlorophenyl)methyl-methylamino]-3-[3-(diethylamino)propyl]-3-phenylindol-2-one|CCN(CC)CCCC1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2Cl)c2ccccc21|34|476.0640000000002|6.141700000000007|26.790000000000006|3|0|0.3448275862068966|10|4|3|34|2|0.3519916687068648|0.4149497177583275|3.1792078746825823|-0.7149730924793263|0|1|False|1|1
36505|3-(diethylamino)benzo[f]chromen-1-one|CCN(CC)c1cc(=O)c2c(ccc3ccccc32)o1|20|267.32800000000003|3.7924000000000015|33.45|3|0|0.2352941176470588|3|3|3|20|0|0.6768412825400593|0.4483057191112383|2.423072880411681|-0.035149717809055|1|0|False|1|1
36512|2,3,3-trimethyl-1-phenyl-1,2-dihydroindene|CC1C(c2ccccc2)c2ccccc2C1(C)C|18|236.358|4.745800000000004|0.0|0|0|0.3333333333333333|1|3|2|18|4|0.6702271715505894|0.2466264071737357|2.85887471985715|0.5756864882816113|1|0|False|1|1
36513|3-[1-[(2-chlorophenyl)methyl-methylamino]-2-oxo-3-phenylindol-3-yl]propyl-dimethylazanium;chloride|CN(Cc1ccccc1Cl)N1C(=O)C(CCC[NH+](C)C)(c2ccccc2)c2ccccc21|32|449.018|3.9444000000000026|27.99|2|1|0.2962962962962963|8|4|3|32|2|0.5648676597438327|0.51158968129923|3.721798033940823|-0.4284956191010344|1|0|False|1|1
36514|1-[(2-chlorophenyl)methyl-methylamino]-3-[3-(dimethylamino)propyl]-3-phenylindol-2-one|CN(C)CCCC1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2Cl)c2ccccc21|32|448.0100000000002|5.361500000000006|26.790000000000006|3|0|0.2962962962962963|8|4|3|32|2|0.4646320066842958|0.520583953512239|3.12347073047506|-0.5603697572469404|0|1|False|1|1
36547|2-(1-phenylethoxycarbonyl)benzoic acid|CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1|20|270.284|3.3028000000000013|63.60000000000001|3|1|0.125|4|2|2|20|2|0.8656444032258694|0.5975806747938341|2.1226089762009064|-0.43598080874543|1|0|False|1|1
36548|2-[1-(4-tert-butylphenyl)ethoxycarbonyl]benzoic acid|CC(OC(=O)c1ccccc1C(=O)O)c1ccc(C(C)(C)C)cc1|24|326.39200000000005|4.600300000000003|63.60000000000001|3|1|0.3|4|2|2|24|2|0.8340132043406258|0.6365492238420551|2.367269602720029|-0.6528485747228168|1|0|False|1|1
36549|2-[1-(4-methoxyphenyl)ethoxycarbonyl]benzoic acid|COc1ccc(C(C)OC(=O)c2ccccc2C(=O)O)cc1|22|300.31|3.3114000000000017|72.83|4|1|0.1764705882352941|5|2|2|22|2|0.8575502933112182|0.7445247334810472|2.200261484852648|-0.4438457787033908|1|0|False|1|1
36550|2-chloro-N-(3,5-dichlorophenyl)acetamide|O=C(CCl)Nc1cc(Cl)cc(Cl)c1|13|238.501|3.170700000000001|29.1|1|1|0.125|2|1|1|13|0|0.7879670969762874|0.2025102941418807|1.9021922774813549|-1.8342020631235385|1|0|False|1|1
36552|(6S,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21|28|427.4600000000002|0.0985999999999999|148.26000000000002|8|3|0.375|7|3|1|28|4|0.4097813290259421|0.3348097064960868|3.7224689423064703|-0.1465031973958678|1|0|False|1|1
36555|1-[benzyl(methyl)amino]-3-phenyl-3-(3-piperidin-1-ium-1-ylpropyl)indol-2-one;chloride|CN(Cc1ccccc1)N1C(=O)C(CCC[NH+]2CCCCC2)(c2ccccc2)c2ccccc21|34|454.6380000000002|4.215300000000004|27.99|2|1|0.3666666666666666|8|5|3|34|2|0.552148265866504|0.5129215962788034|3.91738554795776|-0.203858005392847|1|1|False|1|1
36556|1-[benzyl(methyl)amino]-3-phenyl-3-(3-piperidin-1-ylpropyl)indol-2-one|CN(Cc1ccccc1)N1C(=O)C(CCCN2CCCCC2)(c2ccccc2)c2ccccc21|34|453.63000000000017|5.632400000000006|26.79|3|0|0.3666666666666666|8|5|3|34|2|0.4420891038663145|0.5213002208958005|3.033006778726992|-0.5042893623486117|0|1|False|1|1
36557|N-(2-propan-2-ylphenyl)-4,5-dihydro-1,3-oxazol-2-amine|CC(C)c1ccccc1NC1=NCCO1|15|204.273|2.6081000000000003|33.620000000000005|3|1|0.4166666666666667|2|2|1|15|0|0.8029792565626854|0.2964352734181789|2.515600381773506|-0.5928947187190668|1|0|False|1|1
36559|1,2,3-trimethyl-3-phenyl-1,2-dihydroindene|CC1c2ccccc2C(C)(c2ccccc2)C1C|18|236.358|4.7458000000000045|0.0|0|0|0.3333333333333333|1|3|2|18|6|0.6702271715505894|0.2466264071737357|3.152768174165473|0.6331401889809223|1|0|False|1|1
36565|N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline|CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]|21|295.339|4.010900000000003|98.31|5|1|0.5714285714285714|5|1|1|21|2|0.6532328870611303|0.5331678183821671|2.919038999043835|-1.1037397350842049|1|0|False|1|1
36566|1-(5-nitro-2,3-dihydroindol-1-yl)ethanone|CC(=O)N1CCc2cc([N+](=O)[O-])ccc21|15|206.201|1.5038|63.45|3|0|0.3|1|2|1|15|0|0.5163472776828867|0.2652155947283332|2.0294074152391897|-1.85258498698072|1|0|False|1|1
36572|3-(4-chlorophenyl)-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one|O=C(CC(c1ccccc1)c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1|29|406.9170000000002|4.000800000000004|49.330000000000005|4|0|0.2608695652173913|5|4|3|29|2|0.6421804644117951|0.7083706457509422|2.534608354431533|-1.428863631392172|1|1|False|1|1
36576|[methyl(propan-2-yloxy)phosphoryl]oxybenzene|CC(C)OP(C)(=O)Oc1ccccc1|14|214.201|3.3133000000000017|35.53|3|0|0.4|4|1|1|14|2|0.7210382163630518|0.2914710192362597|2.7977808226034|-0.2454034323433071|1|0|False|1|1
36582|7-chloro-5-(2-fluorophenyl)-1-(2-methylsulfonylethyl)-3H-1,4-benzodiazepin-2-one|CS(=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|26|394.8550000000001|2.7077000000000018|66.81|4|0|0.2222222222222222|4|3|2|26|0|0.8003219310393087|0.6569484606622682|2.450785258694429|-1.218078364738031|1|0|False|1|1
36583|2-N-butan-2-yl-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine|CCC(C)Nc1nc(Cl)nc(NC)n1|14|215.688|1.7770999999999997|62.73|5|2|0.625|4|1|1|14|2|0.8018633186326394|0.4774482284655953|2.948281227461699|-1.07724613765485|1|0|False|1|1
36584|2-N-tert-butyl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine|CCNc1nc(NC(C)(C)C)nc(OC)n1|16|225.296|1.5223999999999998|71.96000000000001|6|2|0.7|4|1|1|16|0|0.8091749534681847|0.4556497341836784|2.566182822396632|-1.1688064502429183|1|0|False|1|1
36589|4,5-dihydroxy-3,6-bis(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one|O=c1cc(CN2CCOCC2)c(O)c(O)c(CN2CCOCC2)c1|24|336.38800000000015|0.1224000000000002|82.47|7|2|0.5882352941176471|4|3|1|24|0|0.808153535619253|0.4415239704444445|2.5572027036555696|-0.2455230411005166|1|0|False|1|1
36600|N-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-N-methylacetamide|CC(=O)N(C)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1|22|296.374|4.150700000000003|48.27|4|0|0.2352941176470588|4|2|2|22|0|0.7956619266479069|0.5664174521795525|2.3542890570606545|-1.1311330098799457|1|0|True|1|1
36602|1-(dimethylcarbamothioyl)-3,3-dimethyl-1-phenylthiourea|CN(C)C(=S)N(C(=S)N(C)C)c1ccccc1|17|267.423|2.186|9.72|2|0|0.3333333333333333|1|1|1|17|0|0.7194456309489373|0.1511992707227023|2.753571197225172|-0.5844768709457587|1|0|False|1|1
36606|2,6-dinitro-4-propan-2-yl-N,N-dipropylaniline|CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]|22|309.36600000000004|4.252800000000004|89.52|5|0|0.6|8|1|1|22|0|0.5285682767991541|0.4480081657202323|2.5725679195209743|-0.7792202159620681|1|0|False|1|1
36611|N'-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-N'-pyridin-2-ylethane-1,2-diamine|CCN(C)CCN(Cc1ccc(Br)cc1)c1ccccn1|21|348.28800000000007|3.802400000000002|19.37|3|0|0.3529411764705882|7|2|2|21|0|0.7587225545782911|0.4255535497928134|2.209915158893708|-1.4943112681608046|1|0|False|1|1
36612|N-[ethoxy-(4-methyl-2-nitrophenoxy)phosphinothioyl]propan-2-amine|CCOP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-]|20|318.3350000000001|3.5410200000000023|73.63|5|1|0.5|7|1|1|20|2|0.4707492623645353|0.561312956239545|3.2918612465720445|-0.7690456457040001|1|0|False|1|1
36621|2-hydroxy-3,5,7-tris(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one|O=c1c(CN2CCOCC2)cc(CN2CCOCC2)cc(CN2CCOCC2)c1O|30|419.5220000000003|0.2490000000000026|74.71000000000001|8|1|0.6818181818181818|6|4|1|30|0|0.7035364417410083|0.4232905916941369|2.601382948822108|-0.4174440519132799|1|0|False|1|1
36623|2-[1-(2-chlorophenyl)-1-phenylethoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(C)(c1ccccc1)c1ccccc1Cl|21|304.841|2.764600000000001|13.670000000000002|1|1|0.3333333333333333|6|2|2|21|2|0.8662395849396399|0.3057967196446752|3.559259338026888|-0.3916256811991855|1|0|False|1|1
36624|2-[1-(2-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine|CN(C)CCOC(C)(c1ccccc1)c1ccccc1Cl|21|303.8330000000001|4.181700000000004|12.47|2|0|0.3333333333333333|6|2|2|21|2|0.7934887989018062|0.3029082623368095|2.659599624858698|-0.8107887564520426|1|0|False|1|1
36632|9-methylbenzo[c]acridine|Cc1ccc2nc3c(ccc4ccccc43)cc2c1|19|243.30900000000003|4.8496200000000025|12.89|1|0|0.0555555555555555|0|4|4|19|0|0.3176072102873963|0.1765212575307966|1.839728064403637|-0.6914691187633155|1|0|False|1|1
36635|N,N-dimethyl-1-(2-methylidene-4-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methanamine|C=C1c2ccccc2CCc2cccc(CN(C)C)c21|20|263.384|3.9083000000000014|3.24|1|0|0.2631578947368421|2|3|2|20|0|0.7938083931762354|0.3024325580194506|2.395759520087795|-0.0661132810097649|1|0|False|1|1
36638|2-(2,6-dichlorophenyl)-2-ethoxy-N'-hydroxyethanimidamide|CCOC(C(N)=NO)c1c(Cl)cccc1Cl|16|263.124|2.817400000000001|67.84|3|2|0.3|4|1|1|16|2|0.3796106494372023|0.4268475291378669|3.140540276142467|-0.524633587498775|1|0|False|1|1
36639|2-(2-chlorophenyl)-2-ethoxy-N'-hydroxyethanimidamide|CCOC(C(N)=NO)c1ccccc1Cl|15|228.67900000000003|2.1640000000000006|67.84|3|2|0.3|4|1|1|15|2|0.3592218615978308|0.4085220981222479|2.925352512424965|-0.7567301292516535|1|0|False|1|1
36640|2-(3,4-dichlorophenyl)-2-ethoxy-N'-hydroxyethanimidamide|CCOC(C(N)=NO)c1ccc(Cl)c(Cl)c1|16|263.124|2.817400000000001|67.84|3|2|0.3|4|1|1|16|2|0.3796106494372023|0.4268475291378669|3.007694480078067|-0.6867024545032748|1|0|False|1|1
36641|N'-hydroxy-2-phenyl-2-propoxyethanimidamide|CCCOC(C(N)=NO)c1ccccc1|15|208.261|1.9007000000000005|67.84|3|2|0.3636363636363636|5|1|1|15|2|0.3359026843035803|0.4085442490903468|2.81114168422877|-0.3943658094886266|1|0|False|1|1
36647|1,3,5-trichloro-2-(2,4,6-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.5010592048292072|0.2753353732538373|1.8775684280708769|-0.3760268343093944|0|0|False|1|1
36648|1-(3,4-dichlorophenyl)-2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethanone;bromide|O=C(CSC1=NCC[NH2+]1)c1ccc(Cl)c(Cl)c1|17|290.195|1.8423|46.04|3|1|0.2727272727272727|3|2|1|17|0|0.8634534403752613|0.3757654020510463|3.488131966455941|-1.4113495028228824|1|0|False|1|1
36649|1-(3,4-dichlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone|O=C(CSC1=NCCN1)c1ccc(Cl)c(Cl)c1|17|289.187|2.868500000000001|41.46|4|1|0.2727272727272727|3|2|1|17|0|0.8699214117458444|0.4298059619518247|2.450596389532864|-1.6843934529695297|1|0|False|1|1
36650|2-chloro-1-N,4-N-bis[4-(1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide|O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c(Cl)c1|35|482.93100000000015|5.624800000000002|115.56|4|4|0.0|6|5|5|35|0|0.2509667766063354|0.4589069200289319|2.4253864609793734|-1.2533285778501484|0|1|False|1|1
36658|N-hydroxy-2-(5-methoxy-2-methyl-1-prop-2-enylindol-3-yl)acetamide|C=CCn1c(C)c(CC(=O)NO)c2cc(OC)ccc21|20|274.32|2.19222|63.49000000000001|4|2|0.2666666666666666|5|2|2|20|0|0.4988745326062567|0.7158825514274881|2.3859815296571707|-0.83937200865227|1|0|True|1|1
36659|2-(1-benzyl-5-methoxy-2-methylindol-3-yl)-N-hydroxyacetamide|COc1ccc2c(c1)c(CC(=O)NO)c(C)n2Cc1ccccc1|24|324.38|3.054520000000001|63.49|4|2|0.2105263157894736|5|3|3|24|0|0.5599286708323519|0.837451646232279|2.065137102632552|-0.901392954223058|1|0|True|1|1
36660|N-hydroxy-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide|COc1ccc2[nH]c(C)c(CC(=O)NO)c2c1|17|234.255|1.5328199999999998|74.35000000000001|3|3|0.25|3|2|2|17|0|0.5566556098805736|0.4964461012345201|2.1644669091727984|-0.723422141632853|1|0|True|1|1
36662|(4-fluorophenyl)-[4-(4-fluorophenyl)-4-hydroxy-1-methylpiperidin-3-yl]methanone;hydrochloride|CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1|24|331.362|2.987000000000002|40.54|3|1|0.3157894736842105|3|3|2|24|4|0.8792573358074939|0.5441266631063396|3.0072388122470937|-0.1579522539427666|1|0|False|1|1
36663|(4-fluorophenyl)-[4-(4-fluorophenyl)-4-hydroxy-1-methylpiperidin-3-yl]methanone|CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1|24|331.362|2.987000000000002|40.54|3|1|0.3157894736842105|3|3|2|24|4|0.8792573358074939|0.5441266631063396|3.0072388122470937|-0.1579522539427666|1|0|False|1|1
36666|3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene;hydrochloride|c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31|22|289.422|4.457700000000004|3.24|1|0|0.4285714285714285|0|5|2|22|4|0.6919818514574935|0.2780460529685833|3.0647961434419546|0.2683029280537907|1|0|False|1|1
36667|3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene|c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31|22|289.422|4.457700000000004|3.24|1|0|0.4285714285714285|0|5|2|22|4|0.6919818514574935|0.2780460529685833|3.0647961434419546|0.2683029280537907|1|0|False|1|1
36669|2,2,2-trifluoro-N'-phenylacetohydrazide|O=C(NNc1ccccc1)C(F)(F)F|14|204.15099999999995|1.692|41.13|2|2|0.125|2|1|1|14|0|0.7195338157928601|0.2545528372588136|2.008490302291328|-1.450260929758428|1|0|False|1|1
36676|4-[2-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene|Cc1ccc(CCc2ccc(C)c(C)c2)cc1C|18|238.374|4.705480000000004|0.0|0|0|0.3333333333333333|3|2|2|18|0|0.7264309040155477|0.2866300503045877|1.5947051394873348|-0.3275721475229944|1|0|False|1|1
36678|2-(2-chlorophenyl)-2-(4-chlorophenyl)acetic acid|O=C(O)C(c1ccc(Cl)cc1)c1ccccc1Cl|18|281.13800000000003|4.209900000000002|37.3|1|1|0.0714285714285714|3|2|2|18|2|0.9145477830904152|0.3453888872273941|2.2669901892189657|-0.8432655575044667|1|0|False|1|1
36679|1,1-dimethyl-3-(4-propan-2-ylphenyl)urea|CC(C)c1ccc(NC(=O)N(C)C)cc1|15|206.289|2.903500000000001|32.34|1|1|0.4166666666666667|2|1|1|15|0|0.7924327874735378|0.2008230661971219|1.6900781188039176|-1.414593615144833|1|0|False|1|1
36682|2,6-dinitro-N-(oxolan-2-ylmethyl)-N-propyl-4-(trifluoromethyl)aniline|CCCN(CC1CCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|26|377.319|3.917200000000003|98.75|6|0|0.6|7|2|1|26|2|0.5275416905879605|0.4549169401210549|3.159328384558842|-1.042099239178446|1|0|False|1|1
36683|N-ethyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline|CCN(CC1CCCO1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|25|363.292|3.5271000000000026|98.75|6|0|0.5714285714285714|6|2|1|25|2|0.5663025331208044|0.4498815058889046|3.123152470127|-1.070109431803784|1|0|False|1|1
36686|2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene|Cc1cccc(CN2CCN(C3c4ccccc4CCc4ncccc43)CC2)c1|29|383.5390000000002|4.395820000000004|19.37|3|0|0.3461538461538461|3|5|3|29|2|0.668407744283302|0.4445019643353917|2.734643663281369|-1.069453390339238|1|0|False|1|1
36698|7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-amine|NC1c2ccccc2CCc2ncccc21|16|210.28|2.2283|38.91|2|1|0.2142857142857142|0|3|2|16|2|0.7238327230221722|0.3169128774688557|2.751072495531192|-0.1965618437029125|1|0|False|1|1
36699|N-methyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxamide|CNC(=O)C1c2ccccc2CCc2ncccc21|19|252.31699999999995|2.0581|41.99|2|1|0.25|1|3|2|19|2|0.8437676353886285|0.3514771726339765|2.826465580877443|-0.5147894716342631|1|0|False|1|1
36700|2-(4-methylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene|CN1CCN(C2c3ccccc3CCc3ncccc32)CC1|22|293.41400000000004|2.517000000000001|19.37|3|0|0.4210526315789473|1|4|2|22|2|0.8052201018811697|0.3166724795730098|2.752444179585405|-0.6847639212346773|1|0|False|1|1
36701|N,N-dimethyl-2-(3,4,5-tribromopyrazol-1-yl)propanamide|CC(C(=O)N(C)C)n1nc(Br)c(Br)c1Br|15|403.9|2.8198000000000008|38.13|3|0|0.5|2|1|1|15|2|0.7611954650511674|0.312045558498893|3.5875734366868377|-1.05941210197534|1|0|False|1|1
36708|1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride|CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1|25|341.4510000000001|3.2414000000000023|58.56|4|2|0.3809523809523809|11|2|2|25|2|0.4865357366381187|0.5726679842334151|2.388971614788309|-0.3627851284576748|1|0|False|1|1
36711|N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]acetamide|CC(=O)NCc1ccc(OCC(O)CNC(C)C)cc1|20|280.368|1.0603999999999991|70.59|4|3|0.5333333333333333|8|1|1|20|2|0.6657545470707521|0.4455395026082577|2.374651593583524|-0.7602630807101836|1|0|False|1|1
36712|1-ethoxy-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene|CCOc1ccc(C(c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1|21|343.68100000000004|5.895820000000003|9.23|1|0|0.2941176470588235|4|2|2|21|2|0.6283131535782264|0.2348293119923674|2.529661280210945|-0.6104302387042332|0|0|False|1|1
36713|1-butoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene|CCCCOc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1|24|387.7339999999999|6.376200000000004|18.46|2|0|0.3684210526315789|7|2|2|24|2|0.4053645607634642|0.3540241846749812|2.560187539662534|-0.3045403275004124|0|0|False|1|1
36714|1-methoxy-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene|COc1ccc(C(c2ccc(SC)cc2)C(Cl)(Cl)Cl)cc1|21|361.721|5.919200000000003|9.23|2|0|0.25|4|2|2|21|2|0.4936016646583316|0.2861522555049025|2.6952039857812373|-0.5729568799361856|0|0|False|1|1
36715|1-methoxy-4-[1-(4-methoxyphenyl)-2-nitropropyl]benzene|COc1ccc(C(c2ccc(OC)cc2)C(C)[N+](=O)[O-])cc1|22|301.34200000000004|3.5009000000000023|61.6|4|0|0.2941176470588235|6|2|2|22|2|0.604914231255135|0.6194850324298307|2.5132867055336057|-0.2292056883517045|1|0|False|1|1
36727|3-chloro-5-hydroxy-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine|CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2O)CC1|24|342.8300000000001|1.8135999999999992|42.31|5|1|0.2777777777777778|1|4|2|24|0|0.8580852571958225|0.5690582419757938|2.835560563187343|-0.7004747296526164|1|0|False|1|1
36728|2,2-dichloro-N-[4-[(2,2-dichloroacetyl)-methylamino]phenyl]-N-methylacetamide|CN(C(=O)C(Cl)Cl)c1ccc(N(C)C(=O)C(Cl)Cl)cc1|20|358.052|3.2196000000000016|40.620000000000005|2|0|0.3333333333333333|4|1|1|20|0|0.7760101637055715|0.2851428388620441|2.7133714166932137|-0.6309157489022899|1|0|False|1|1
36730|1-chloropyrene|Clc1ccc2ccc3cccc4ccc1c2c34|17|236.701|5.237400000000003|0.0|0|0|0.0|0|4|4|17|0|0.3665250517606314|0.2302702287669115|1.8682579664559409|-0.4594966566697883|0|0|False|1|1
36734|N,N-dimethyl-2-[1-(2-methylphenyl)cyclohexyl]oxyethanamine|Cc1ccccc1C1(OCCN(C)C)CCCCC1|19|261.40899999999993|3.7326200000000034|12.47|2|0|0.6470588235294118|5|2|1|19|0|0.800469755862011|0.2030204373041677|2.455630994806569|-0.0240555705663157|1|0|False|1|1
36737|4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)morpholine|c1ccc2c(c1)OCC(CN1CCOCC1)O2|17|235.2829999999999|1.1585999999999996|30.930000000000003|4|0|0.5384615384615384|2|3|1|17|2|0.7693869684760521|0.2851934220807812|2.511868295293852|-0.9293385606128884|1|0|False|1|1
36739|7-methoxy-3-phenyl-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydroisothiochromen-4-ol|COc1ccc2c(c1)CSC(c1ccccc1)C2(O)c1ccc(OCCN2CCCC2)cc1|33|461.6270000000004|5.393800000000006|41.93|5|1|0.3571428571428571|7|5|3|33|4|0.5107043687153763|0.8670379872614558|3.3524609587530225|-0.2009830981449364|0|1|False|1|1
36741|N,N-dimethyl-2-(1-phenylcyclohexyl)oxyethanamine|CN(C)CCOC1(c2ccccc2)CCCCC1|18|247.38199999999995|3.4242000000000026|12.47|2|0|0.625|5|2|1|18|0|0.7901923883403277|0.1997043984028784|2.346272526583631|0.1705572783856944|1|0|False|1|1
36746|N-(4-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide|COc1ccc(NC(=O)c2oc3ccccc3c2C)cc1|21|281.311|4.002120000000002|51.47|3|1|0.1176470588235294|3|3|3|21|0|0.789014047012619|0.6060637251412407|1.6903082358167865|-1.167086096797029|1|0|False|1|1
36747|diethyl-[2-(4-propan-2-ylbenzoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(C(C)C)cc1|19|264.389|1.8915|30.74|2|1|0.5625|7|1|1|19|0|0.7624835420527751|0.2931280228231918|3.093340955358837|-0.3082393442698842|1|0|False|1|1
36749|diethyl-[2-(2-phenoxyacetyl)oxy-2-phenylpropyl]azanium;chloride|CC[NH+](CC)CC(C)(OC(=O)COc1ccccc1)c1ccccc1|25|342.459|2.4487000000000005|39.97|3|1|0.3809523809523809|9|2|2|25|2|0.7117701874329642|0.509441941043407|3.429096235590043|-0.358345404435952|1|0|False|1|1
36751|9-(bromomethyl)-10-methylanthracene|Cc1c2ccccc2c(CBr)c2ccccc12|17|285.184|5.196320000000004|0.0|0|0|0.125|1|3|3|17|0|0.4257798460976848|0.2854474875103272|2.0355566917306653|0.0671899138324294|0|0|False|1|1
36754|4-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-4-oxobutanoic acid|O=C(O)CCC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O|27|386.79100000000017|2.863600000000001|105.06|5|2|0.1578947368421052|5|3|2|27|2|0.7685385779113593|0.8157219387384436|2.915546441664264|-0.0358414860140074|1|0|False|1|1
36755|2-N-tert-butyl-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine|CNc1nc(Cl)nc(NC(C)(C)C)n1|14|215.688|1.7771|62.73|5|2|0.625|2|1|1|14|0|0.7876251656236584|0.4193321773471791|2.628871853883407|-0.9906398113968145|1|0|False|1|1
36757|N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-2-amine|COc1ccc2c(c1)CC(CNC(C)C)O2|16|221.3|1.9967|30.49|3|1|0.5384615384615384|4|2|1|16|2|0.8431822561980216|0.3326252454783149|2.541196161652307|-0.1480292206821437|1|0|False|1|1
36761|N-[(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-2-amine|Cc1cccc2c1OC(CNC(C)C)C2|15|205.301|2.29652|21.26|2|1|0.5384615384615384|3|2|1|15|2|0.817200600808845|0.2344324633480054|2.772702123789209|-0.2359748977250666|1|0|False|1|1
36767|N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-2-amine|Cc1ccc2c(c1)CC(CNC(C)C)O2|15|205.301|2.29652|21.26|2|1|0.5384615384615384|3|2|1|15|2|0.817200600808845|0.2344324633480054|2.5931175084045943|-0.3198720931230067|1|0|False|1|1
36773|N-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine|CCNCC1Cc2c(Cl)c(Cl)cc(Cl)c2O1|16|280.58200000000005|3.559800000000002|21.26|2|1|0.4545454545454545|3|2|1|16|2|0.8549423199833716|0.2561808981304834|3.1396483994145434|-0.2436466613696188|1|0|False|1|1
36775|N-methyl-1-(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methanamine|CNCC1Cc2c(Cl)c(Cl)cc(Cl)c2O1|15|266.555|3.169700000000001|21.26|2|1|0.4|2|2|1|15|2|0.8303611243611918|0.2331121381533201|3.202457953325527|-0.09131884843966|1|0|False|1|1
36777|N-[(5,7-dichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine|CCNCC1Cc2cc(Cl)cc(Cl)c2O1|15|246.137|2.906400000000001|21.26|2|1|0.4545454545454545|3|2|1|15|2|0.8848542808818287|0.2459282293708115|2.861482343569429|-0.4872719200213402|1|0|False|1|1
36779|N-[(7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-2-amine|CC(C)NCC1Cc2cccc(Cl)c2O1|15|225.719|2.6415000000000006|21.26|2|1|0.5|3|2|1|15|2|0.8542037308102709|0.2402028071460276|2.778049376536462|-0.5393052721298|1|0|False|1|1
36781|N-[(7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine|CCNCC1Cc2cccc(Cl)c2O1|14|211.692|2.253|21.26|2|1|0.4545454545454545|3|2|1|14|2|0.8283675197680934|0.2356903922740923|2.7743159643038044|-0.4065626665952214|1|0|False|1|1
36785|N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-2-amine|CC(C)NCC1Cc2cc(Cl)ccc2O1|15|225.719|2.6415000000000006|21.26|2|1|0.5|3|2|1|15|2|0.8542037308102709|0.2402028071460276|2.608015310602397|-0.5651272997218267|1|0|False|1|1
36787|N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine|CCNCC1Cc2cc(Cl)ccc2O1|14|211.692|2.253|21.26|2|1|0.4545454545454545|3|2|1|14|2|0.8283675197680934|0.2356903922740923|2.5957801950730346|-0.4342291247295357|1|0|False|1|1
36791|N-[(7-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-2-amine|COc1cccc2c1OC(CNC(C)C)C2|16|221.3|1.9967|30.49|3|1|0.5384615384615384|4|2|1|16|2|0.8431822561980217|0.3326252454783149|2.6923869308830763|0.0540060844440187|1|0|False|1|1
36793|N-[(7-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine|CCNCC1Cc2cccc(OC)c2O1|15|207.273|1.6082|30.49|3|1|0.5|4|2|1|15|2|0.8132800818690903|0.3257492449166662|2.681454436592686|0.2174532733812133|1|0|False|1|1
36796|3-[2-(diethylamino)ethyl]-5,5-diphenylimidazolidine-2,4-dione|CCN(CC)CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O|26|351.4500000000001|2.823800000000001|52.65|3|1|0.3333333333333333|7|3|2|26|0|0.780650072027665|0.6435022986566602|2.275047784681956|-1.0898775391986268|1|0|False|1|1
36798|3-(3,4,5-trimethoxyphenyl)prop-2-enal|COc1cc(C=CC=O)cc(OC)c1OC|16|222.23999999999995|1.9245|44.760000000000005|4|0|0.25|5|1|1|16|0|0.5637030451030607|0.365775872406572|2.124403720103576|0.8198969821294688|1|0|False|1|1
36802|N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine|CCNCC1Cc2cc(OC)ccc2O1|15|207.273|1.6082|30.49|3|1|0.5|4|2|1|15|2|0.8132800818690903|0.3257492449166662|2.523231538560484|0.0019489479133066|1|0|False|1|1
36804|1-(5,7-dichloro-2,3-dihydro-1-benzofuran-2-yl)-N-methylmethanamine|CNCC1Cc2cc(Cl)cc(Cl)c2O1|14|232.11|2.5163|21.26|2|1|0.4|2|2|1|14|2|0.8453531376142557|0.2234775683204482|2.9099351359014367|-0.3414653532143643|1|0|False|1|1
36806|N-[(5,7-dichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-2-amine|CC(C)NCC1Cc2cc(Cl)cc(Cl)c2O1|16|260.164|3.294900000000001|21.26|2|1|0.5|3|2|1|16|2|0.8998862669298661|0.2503537611526181|2.863886511302656|-0.606673784370875|1|0|False|1|1
36808|N-[(4,5,7-trichloro-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-2-amine|CC(C)NCC1Cc2c(Cl)c(Cl)cc(Cl)c2O1|17|294.60900000000004|3.9483000000000015|21.26|2|1|0.5|3|2|1|17|2|0.852430710581333|0.2604419060412187|3.13256664272647|-0.3703557842075177|1|0|False|1|1
36811|4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol|CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1|22|301.386|2.956800000000002|72.72|4|4|0.3333333333333333|7|2|2|22|2|0.593334886982252|0.5335910847435763|2.5038440459721194|0.3852776320989454|1|0|True|1|1
36812|6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol|CCCCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CC(C)CC1|27|370.5770000000002|7.600800000000008|29.46|2|1|0.68|7|3|1|27|4|0.5006040566713681|0.3217853701865476|3.583632929911401|1.3694582476506223|0|0|False|1|1
36816|[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride|CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(C(C)=O)c1|24|337.44000000000005|1.3393000000000002|92.24|4|3|0.5555555555555556|10|1|1|24|2|0.5618624951770448|0.3738046374984408|3.3479692476904424|-0.8323871524794445|1|0|False|1|1
36817|2-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one|Cc1ccc(-n2c(C)nc3sc4c(c3c2=O)CCCC4)cc1|22|310.4220000000001|3.942840000000003|34.89|4|0|0.3333333333333333|1|4|3|22|0|0.6820790879913626|0.475370827025476|2.158046434109833|-2.2146780018759498|1|0|False|1|1
36818|3-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one|Cc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3|22|314.38500000000016|3.773520000000002|34.89|4|0|0.2941176470588235|1|4|3|22|0|0.6850547208277963|0.4771048757423536|2.179226653890055|-2.455472761609496|1|0|False|1|1
36831|(6R,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1|31|462.5130000000001|-0.2255999999999989|150.54|10|3|0.3333333333333333|7|4|2|31|6|0.3718879665023989|0.3737714925310592|3.651199500613528|-1.0247409961954426|0|0|False|1|1
36833|calcium;2-[anilino(phenyl)carbamoyl]hexanoate|CCCCC(C(=O)[O-])C(=O)N(Nc1ccccc1)c1ccccc1|24|325.38800000000003|2.603|72.47|4|1|0.2631578947368421|8|2|2|24|2|0.5979827475246285|0.7392248112001137|3.088517322873177|-0.4652046411630332|1|0|False|1|1
36834|7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine|Fc1ccccc1C1=NCCN(CC(F)(F)F)c2ccc(Cl)cc21|24|356.75000000000006|4.698800000000003|15.6|2|0|0.2352941176470588|2|3|2|24|0|0.7121599941242313|0.2851729923837786|2.483789635218491|-1.1296531576129625|1|0|False|1|1
36835|2,5-dimethyl-N-phenylpyrrolidine-1-carboxamide|CC1CCC(C)N1C(=O)Nc1ccccc1|16|218.3|3.0913000000000013|32.34|1|1|0.4615384615384615|1|2|1|16|4|0.7714743648879863|0.1895834952654514|2.5873748280370954|-1.1448525143943244|1|0|False|1|1
36836|1-(2-phenylethyl)-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione|C=CCC1(CC=C)C(=O)NC(=O)N(CCc2ccccc2)C1=O|23|312.369|2.4461000000000004|66.48|3|1|0.2777777777777778|7|2|1|23|0|0.6210067657913898|0.4558527790615901|2.679432561435373|-0.3016409981444087|1|0|False|1|1
36838|5-oxapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),7,10,12,14,16,18-octaene|C1=CC2OC2c2cc3ccc4ccccc4c3cc21|19|244.293|4.459700000000002|12.53|1|0|0.1111111111111111|0|5|3|19|4|0.4199150622968003|0.1980704363360022|3.2780581302213774|1.2225341725286107|1|0|False|1|1
36844|N,N-dimethyl-4-[(3,4,5-trimethylphenyl)diazenyl]aniline|Cc1cc(N=Nc2ccc(N(C)C)cc2)cc(C)c1C|20|267.37600000000003|5.093260000000004|27.96|3|0|0.2941176470588235|3|2|2|20|0|0.7114527260102587|0.3911646641452418|2.364348802384445|-0.8849383971726448|0|0|True|1|1
36846|3-(12H-[1]benzofuro[3,2-c][1]benzoxepin-6-ylidene)-N,N-dimethylpropan-1-amine|CN(C)CCC=C1c2ccccc2OCc2c1oc1ccccc21|24|319.404|4.708600000000004|25.61|3|0|0.238095238095238|3|4|3|24|0|0.6990265814989257|0.4455914507334705|2.612502034759249|0.2273133654776374|1|0|False|1|1
36850|N-(5-chloropyridin-2-yl)-3-(trifluoromethyl)benzamide|O=C(Nc1ccc(Cl)cn1)c1cccc(C(F)(F)F)c1|20|300.667|4.006100000000001|41.99|2|1|0.0769230769230769|2|2|2|20|0|0.910368063792954|0.4036256142165133|1.853332578608219|-2.2253716858649506|1|0|False|1|1
36851|N-(5-chloropyridin-2-yl)-2-fluorobenzamide|O=C(Nc1ccc(Cl)cn1)c1ccccc1F|17|250.66|3.126400000000001|41.99|2|1|0.0|2|2|2|17|0|0.889784611929946|0.3808912067456282|1.6814483126097883|-2.5679861186850594|1|0|False|1|1
36854|bis(2,4-dichlorophenyl)iodanium;chloride|Clc1ccc([I+]c2ccc(Cl)cc2Cl)c(Cl)c1|17|418.8960000000001|2.4286000000000003|0.0|0|0|0.0|2|2|2|17|0|0.5188797815801578|0.3105698865698456|2.8801657635099502|-0.6009248924725353|1|0|False|1|1
36855|bis(2,4-dichlorophenyl)iodanium|Clc1ccc([I+]c2ccc(Cl)cc2Cl)c(Cl)c1|17|418.8960000000001|2.4286000000000003|0.0|0|0|0.0|2|2|2|17|0|0.5188797815801578|0.3105698865698456|2.8801657635099502|-0.6009248924725353|1|0|False|1|1
36856|but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one|CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1|22|309.4340000000001|4.014400000000004|20.31|3|0|0.3157894736842105|0|4|2|22|0|0.7325276241844827|0.3148466787295233|2.667507251417525|-0.0053906582348999|1|0|False|1|1
36857|2-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]oxyacetic acid|O=C(O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12|24|337.25700000000006|2.902700000000001|77.24|5|1|0.1333333333333333|4|3|3|24|0|0.7920065119064276|0.8585234363833046|2.318760014093348|-1.7796139265506177|1|0|False|1|1
36861|2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid|COC(=O)C=C(C)NC(C(=O)O)c1ccccc1|18|249.266|1.4787|75.63|4|2|0.2307692307692307|5|1|1|18|2|0.6103150523576849|0.4945937192905487|2.6194899254827018|-0.0264623769152111|1|0|False|1|1
36863|3-[(5-bromonaphthalen-1-yl)amino]propanoic acid|O=C(O)CCNc1cccc2c(Br)cccc12|17|294.148|3.488900000000002|49.33|2|2|0.1538461538461538|4|2|2|17|0|0.9071670546178916|0.4806888638473638|1.892198312609788|-0.9205886341094588|1|0|False|1|1
36864|4-tert-butyl-2,6-dichlorophenol|CC(C)(C)c1cc(Cl)c(O)c(Cl)c1|13|219.111|3.996500000000002|20.23|1|1|0.4|0|1|1|13|0|0.6987066531250086|0.164012770170161|2.0162481416172167|-0.5255640397625385|1|0|False|1|1
36865|1-(2-chlorophenyl)-N-isoquinolin-5-ylmethanimine|Clc1ccccc1C=Nc1cccc2cnccc12|19|266.731|4.6388000000000025|25.25|2|0|0.0|2|3|3|19|0|0.6205052925999799|0.3169994438331909|2.186156361106935|-1.4966158475833895|1|0|False|1|1
36875|diethyl-[2-[2-(4-methoxyphenoxy)acetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)COc1ccc(OC)cc1|20|282.36|0.5419000000000012|49.2|4|1|0.5333333333333333|9|1|1|20|0|0.6717954001727117|0.4006814782016688|3.005531729457372|-0.48799918953945|1|0|False|1|1
36883|2-[5-(1-adamantyl)-2,3-dimethylanilino]benzoic acid|Cc1cc(C23CC4CC(CC(C4)C2)C3)cc(Nc2ccccc2C(=O)O)c1C|28|375.5120000000001|6.213040000000006|49.33|2|2|0.48|4|6|2|28|0|0.667428257724628|0.5200630453556188|3.606680435281765|-0.3475528032485499|0|0|False|1|1
36884|3-(butan-2-yloxymethyl)-1H-benzimidazol-3-ium;2-hydroxy-2-oxoacetate|CCC(C)OC[n+]1c[nH]c2ccccc21|15|205.281|2.228|28.9|1|1|0.4166666666666667|4|2|2|15|2|0.7618038742990298|0.3117043045868967|3.5705803757697865|0.2971268725969065|1|0|False|1|1
36885|3-(butan-2-yloxymethyl)-1H-benzimidazol-3-ium|CCC(C)OC[n+]1c[nH]c2ccccc21|15|205.281|2.228|28.9|1|1|0.4166666666666667|4|2|2|15|2|0.7618038742990298|0.3117043045868967|3.5705803757697865|0.2971268725969065|1|0|False|1|1
36888|3-(benzimidazol-1-ylmethoxy)propylazanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
36889|3-(benzimidazol-1-ylmethoxy)propan-1-amine|NCCCOCn1cnc2ccccc21|15|205.261|1.3591999999999995|53.07|4|1|0.3636363636363636|5|2|2|15|0|0.7497164270644985|0.6252157475935609|2.202243258664055|-0.8949481233439732|1|0|False|1|1
36890|2-(3H-benzimidazol-1-ium-1-ylmethoxy)ethyl-benzylazanium;oxalate|c1ccc(C[NH2+]CCOC[n+]2c[nH]c3ccccc32)cc1|21|283.37500000000006|1.1931000000000005|45.51|1|2|0.2352941176470588|7|3|3|21|0|0.4964704956372481|0.4280131624938452|3.5654831808717287|0.2093912616171523|1|0|False|1|1
36891|2-(3H-benzimidazol-1-ium-1-ylmethoxy)-N-benzylethanamine|c1ccc(CNCCOC[n+]2c[nH]c3ccccc32)cc1|21|282.3670000000001|2.2193|40.92999999999999|2|2|0.2352941176470588|7|3|3|21|0|0.5151700420511361|0.5077234425096683|2.5681908731794234|-0.2056692173019904|1|0|False|1|1
36893|2-(3H-benzimidazol-1-ium-1-ylmethoxy)-N,N-dimethylethanamine|CN(C)CCOC[n+]1c[nH]c2ccccc21|16|220.29600000000005|0.9910999999999996|32.14|2|1|0.4166666666666667|5|2|2|16|0|0.6017820260858368|0.3898248946944716|2.9738354318700715|-0.0647584039621|1|0|False|1|1
36898|3-(2-benzhydryloxyethyl)-1H-benzimidazol-3-ium;chloride|c1ccc(C(OCC[n+]2c[nH]c3ccccc32)c2ccccc2)cc1|25|329.42300000000006|4.261600000000003|28.9|1|1|0.1363636363636363|6|4|4|25|0|0.5261361151966982|0.3626789064174429|2.5523878515612584|0.045988590937488|1|0|False|1|1
36899|3-(2-benzhydryloxyethyl)-1H-benzimidazol-3-ium|c1ccc(C(OCC[n+]2c[nH]c3ccccc32)c2ccccc2)cc1|25|329.42300000000006|4.261600000000003|28.9|1|1|0.1363636363636363|6|4|4|25|0|0.5261361151966982|0.3626789064174429|2.5523878515612584|0.045988590937488|1|0|False|1|1
36900|2-[5-(1-adamantyl)-2-methylanilino]benzoic acid|Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Nc1ccccc1C(=O)O|27|361.48500000000007|5.904620000000005|49.33|2|2|0.4583333333333333|4|6|2|27|0|0.7120976531149502|0.5147860334122091|3.454722299202686|-0.4170887752211887|0|0|False|1|1
36901|2-hydroxy-3,5-bis(morpholin-4-ylmethyl)-7-propan-2-ylcyclohepta-2,4,6-trien-1-one|CC(C)c1cc(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1=O|26|362.47000000000014|1.5402000000000002|62.24|6|1|0.65|5|3|1|26|0|0.8573781750340932|0.5230039211517564|2.4954467451809155|-0.3903745876901654|1|0|False|1|1
36902|2-[2-(4-methoxyphenoxy)acetyl]oxyethyl-dimethylazanium;chloride|COc1ccc(OCC(=O)OCC[NH+](C)C)cc1|18|254.306|-0.238299999999999|49.2|4|1|0.4615384615384615|7|1|1|18|0|0.6824517172962005|0.4441584238148986|2.827067118299606|-0.425598955823611|1|0|False|1|1
36905|1-(5-methoxy-1H-indol-3-yl)propan-2-ylazanium;chloride|COc1ccc2[nH]cc(CC(C)[NH3+])c2c1|15|205.281|1.3493999999999997|52.66|1|2|0.3333333333333333|3|2|2|15|2|0.7804515217148024|0.3429444595755775|3.109958167745253|-0.1324128759373733|1|0|False|1|1
36906|1-(5-methoxy-1H-indol-3-yl)propan-2-amine|COc1ccc2[nH]cc(CC(C)N)c2c1|15|204.273|2.0662|51.04|2|2|0.3333333333333333|3|2|2|15|2|0.8037029234068511|0.412829229183567|2.4004548710419567|-0.1038107096865533|1|0|False|1|1
36907|bis(3-chloropropyl)-methylazanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
36909|1-methoxy-3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-2-ol;dihydrochloride|COC(CN1CCN(CC(O)C(OC)c2ccccc2)CC1)c1ccccc1|28|384.52000000000015|2.7403000000000004|45.17|5|1|0.4782608695652174|9|3|2|28|6|0.7202934633383913|0.6587219393972441|3.26604616513386|0.1549522476620357|1|0|False|1|1
36910|1-methoxy-3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-2-ol|COC(CN1CCN(CC(O)C(OC)c2ccccc2)CC1)c1ccccc1|28|384.52000000000015|2.7403000000000004|45.17|5|1|0.4782608695652174|9|3|2|28|6|0.7202934633383913|0.6587219393972441|3.26604616513386|0.1549522476620357|1|0|False|1|1
36918|1H-benzo[c]carbazole|C1=CCc2c3c(ccc2=C1)=Nc1ccccc1-3|17|217.271|2.5111000000000008|12.36|1|0|0.0625|0|4|2|17|0|0.5484005468987208|0.1728270541138999|3.110303685912955|0.5999560967058176|1|0|False|1|1
36920|1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol|CC(C)(C)NCC(O)COc1cccc2c1SCCC2|20|295.4480000000001|2.8527000000000013|41.49|4|2|0.625|5|2|1|20|2|0.8762942071165183|0.4740729197987433|3.0834776575195875|-0.6328170316405333|1|0|False|1|1
36921|(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O|25|384.4350000000001|0.5479999999999997|124.01|6|3|0.4666666666666667|5|3|1|25|8|0.5000831278778665|0.448866407661413|3.9279814603204297|0.128623526992064|1|0|False|1|1
36923|N-(2-methylpropyl)-1,2,3,4-tetrahydroacridin-9-amine|CC(C)CNc1c2c(nc3ccccc13)CCCC2|19|254.37699999999995|4.181500000000002|24.92|2|1|0.4705882352941176|3|3|2|19|0|0.8883755514172668|0.3653772445769735|2.1430861463217195|-0.8026956358848052|1|0|False|1|1
36924|N,7-dimethyl-1,2,3,4-tetrahydroacridin-9-amine|CNc1c2c(nc3ccc(C)cc13)CCCC2|17|226.32299999999992|3.463720000000002|24.92|2|1|0.4|1|3|2|17|0|0.8050918154386097|0.3050831165916293|2.2021852631592367|-0.9190626267517528|1|0|False|1|1
36925|N-ethyl-7-methyl-1,2,3,4-tetrahydroacridin-9-amine|CCNc1c2c(nc3ccc(C)cc13)CCCC2|18|240.35|3.8538200000000025|24.92|2|1|0.4375|2|3|2|18|0|0.8619890317680764|0.3329668009569966|2.18594205321085|-1.0425511413042663|1|0|False|1|1
36926|N-butyl-7-methyl-1,2,3,4-tetrahydroacridin-9-amine|CCCCNc1c2c(nc3ccc(C)cc13)CCCC2|20|268.404|4.634020000000003|24.92|2|1|0.5|4|3|2|20|0|0.817446025060772|0.3912756521896962|2.1659539916779096|-1.03223275445854|1|0|False|1|1
36927|7-methyl-N-(2-methylpropyl)-1,2,3,4-tetrahydroacridin-9-amine|Cc1ccc2nc3c(c(NCC(C)C)c2c1)CCCC3|20|268.404|4.489920000000003|24.92|2|1|0.5|3|3|2|20|0|0.8868223334564704|0.3711320017425257|2.241819439116133|-0.9234726748560148|1|0|False|1|1
36928|N-butyl-7-chloro-1,2,3,4-tetrahydroacridin-9-amine|CCCCNc1c2c(nc3ccc(Cl)cc13)CCCC2|20|288.8220000000001|4.979000000000004|24.92|2|1|0.4705882352941176|4|3|2|20|0|0.8027598375236433|0.3998277445627353|2.1815667237734004|-1.20097045606954|1|0|False|1|1
36929|(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)-(2-methylpropyl)azanium;chloride|CC(C)C[NH2+]c1c2c(nc3ccc(Cl)cc13)CCCC2|20|289.8300000000001|3.6179000000000014|29.5|1|1|0.4705882352941176|3|3|2|20|0|0.9187414895316408|0.3286614699671032|3.252151422921802|-0.826492128655965|1|0|False|1|1
36930|7-chloro-N-(2-methylpropyl)-1,2,3,4-tetrahydroacridin-9-amine|CC(C)CNc1c2c(nc3ccc(Cl)cc13)CCCC2|20|288.8220000000001|4.834900000000004|24.92|2|1|0.4705882352941176|3|3|2|20|0|0.8744088730423383|0.3793000510971323|2.2577060787922463|-1.092210376467015|1|0|False|1|1
36931|7-bromo-N-butyl-1,2,3,4-tetrahydroacridin-9-amine|CCCCNc1c2c(nc3ccc(Br)cc13)CCCC2|20|333.2730000000002|5.088100000000003|24.92|2|1|0.4705882352941176|4|3|2|20|0|0.7886557048495058|0.418570649285639|2.2398470951261853|-1.01470469715599|0|0|False|1|1
36932|(7-bromo-1,2,3,4-tetrahydroacridin-9-yl)-(2-methylpropyl)azanium;chloride|CC(C)C[NH2+]c1c2c(nc3ccc(Br)cc13)CCCC2|20|334.2810000000002|3.727000000000003|29.5|1|1|0.4705882352941176|3|3|2|20|0|0.9106444885145344|0.3442096705889689|3.311454256929899|-0.6402263697424149|1|0|False|1|1
36933|7-bromo-N-(2-methylpropyl)-1,2,3,4-tetrahydroacridin-9-amine|CC(C)CNc1c2c(nc3ccc(Br)cc13)CCCC2|20|333.2730000000002|4.944000000000004|24.92|2|1|0.4705882352941176|3|3|2|20|0|0.8600992431604902|0.3971002479607672|2.317008912800344|-0.9059446175534648|1|0|False|1|1
36941|2-(benzenesulfonamido)benzoic acid|O=C(O)c1ccccc1NS(=O)(=O)c1ccccc1|19|277.301|2.1856|83.47|3|2|0.0|4|2|2|19|0|0.8968559473965346|0.610578284851208|1.5375467664563036|-1.3636097767073585|1|0|False|1|1
36943|7-acetyl-5-ethyl-[1,3]dioxolo[4,5-g]quinolin-8-one|CCn1cc(C(C)=O)c(=O)c2cc3c(cc21)OCO3|19|259.261|1.9527|57.53|5|0|0.2857142857142857|2|3|2|19|0|0.7734091160703848|0.5070901357318157|2.347403079954125|-0.4067605712888578|1|0|False|1|1
36944|4,4,4-trifluoro-2-methyl-1-phenyl-3-(trifluoromethyl)butane-1,3-diol|CC(C(O)c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F|20|302.21399999999994|3.211800000000001|40.46|2|2|0.5|3|1|1|20|4|0.8417784325467758|0.309365240444114|3.3558673969489803|0.15221357178928|1|0|False|1|1
36948|2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-ol|OC1c2ccccc2CCC1C(O)(C(F)(F)F)C(F)(F)F|21|314.2249999999999|3.138100000000002|40.46|2|2|0.5384615384615384|1|2|1|21|4|0.7819702996640756|0.270017426771311|3.552609273820233|0.426892920626138|1|0|False|1|1
36952|4,4,4-trifluoro-1-phenyl-3-(trifluoromethyl)butane-1,3-diol|OC(CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1|19|288.18699999999995|2.965800000000001|40.46|2|2|0.4545454545454545|3|1|1|19|2|0.8394768591134378|0.3042259528957522|2.889859078808083|-0.1083294526170579|1|0|False|1|1
36953|1-(3-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol|OC(CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1|20|322.63199999999995|3.619200000000001|40.46|2|2|0.4545454545454545|3|1|1|20|2|0.8345168869756692|0.3165276540918775|3.013540133279122|-0.540485441581805|1|0|False|1|1
36954|4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]butane-1,3-diol|OC(CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(C(F)(F)F)c1|23|356.184|3.984600000000001|40.46|2|2|0.5|3|1|1|23|2|0.8046074310968495|0.3275181202386092|3.089947353177012|-0.4740049510967434|1|0|False|1|1
36955|4,4,4-trifluoro-1-(3-nitrophenyl)-3-(trifluoromethyl)butane-1,3-diol|O=[N+]([O-])c1cccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)c1|22|333.1839999999999|2.874000000000001|83.60000000000001|4|2|0.4545454545454545|4|1|1|22|2|0.5041177414168865|0.5366165231584902|3.1023269775566646|-0.7044253426705454|1|0|False|1|1
36956|4,4,4-trifluoro-1-thiophen-2-yl-3-(trifluoromethyl)butane-1,3-diol|OC(CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1|18|294.21599999999995|3.0273000000000003|40.46|3|2|0.5555555555555556|3|1|1|18|2|0.8412856835397858|0.3754473061593673|3.333180035372812|-0.8120443107976721|1|0|False|1|1
36957|4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-2-methyl-1-phenylbutane-1,3-diol|CC(C(O)c1ccccc1)C(O)(C(F)(F)Cl)C(F)(F)Cl|20|335.1239999999999|3.750400000000001|40.46|2|2|0.5|5|1|1|20|4|0.6355692748513326|0.346274825372296|3.609013098306445|0.0837328412560799|1|0|False|1|1
36958|2-ethyl-4,4,4-trifluoro-1-phenyl-3-(trifluoromethyl)butane-1,3-diol|CCC(C(O)c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F|21|316.241|3.601900000000002|40.46|2|2|0.5384615384615384|4|1|1|21|4|0.8333575610115332|0.3316240727413664|3.4424602295311884|-0.0358973877940904|1|0|False|1|1
36960|1-(4-chlorophenyl)-4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol|CC(C(O)c1ccc(Cl)cc1)C(O)(C(F)(F)F)C(F)(F)F|21|336.659|3.865200000000001|40.46|2|2|0.5|3|1|1|21|4|0.8227824338550763|0.3212788643550749|3.4134626001165795|-0.1043093330828285|1|0|False|1|1
36961|1-(4-chlorophenyl)-2-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol|CCC(C(O)c1ccc(Cl)cc1)C(O)(C(F)(F)F)C(F)(F)F|22|350.686|4.255300000000003|40.46|2|2|0.5384615384615384|4|1|1|22|4|0.7967651579128596|0.3435567645437235|3.496722567018378|-0.2722096624636773|1|0|False|1|1
36962|4,4,4-trifluoro-1-(4-fluorophenyl)-2-methyl-3-(trifluoromethyl)butane-1,3-diol|CC(C(O)c1ccc(F)cc1)C(O)(C(F)(F)F)C(F)(F)F|21|320.20399999999995|3.3509000000000007|40.46|2|2|0.5|3|1|1|21|4|0.8386958631253975|0.3154957732433325|3.420208028273328|-0.1282217101661141|1|0|False|1|1
36963|2-ethyl-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(trifluoromethyl)butane-1,3-diol|CCC(C(O)c1ccc(F)cc1)C(O)(C(F)(F)F)C(F)(F)F|22|334.23099999999994|3.741000000000001|40.46|2|2|0.5384615384615384|4|1|1|22|4|0.8237668672810619|0.3378987444840726|3.503106632952443|-0.2950351133159044|1|0|False|1|1
36964|1-(4-bromophenyl)-4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol|CC(C(O)c1ccc(Br)cc1)C(O)(C(F)(F)F)C(F)(F)F|21|381.11|3.974300000000001|40.46|2|2|0.5|3|1|1|21|4|0.7784312091158568|0.3342549308677991|3.4835372009874046|0.0248761562405524|1|0|False|1|1
36965|4,4,4-trifluoro-1-(4-methoxyphenyl)-2-methyl-3-(trifluoromethyl)butane-1,3-diol|COc1ccc(C(O)C(C)C(O)(C(F)(F)F)C(F)(F)F)cc1|22|332.23999999999995|3.220400000000001|49.69|3|2|0.5384615384615384|4|1|1|22|4|0.8326278855000767|0.4346210832423722|3.347062951633762|0.1393492327648455|1|0|False|1|1
36966|1,1,1-trifluoro-6-phenyl-2-(trifluoromethyl)hex-5-ene-2,4-diol|OC(C=Cc1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F|21|314.2249999999999|3.306500000000002|40.46|2|2|0.3846153846153846|4|1|1|21|2|0.8372537517236074|0.3304549406479363|3.15387480323964|0.3899788815851571|1|0|False|1|1
36967|4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-1-(furan-2-yl)butane-1,3-diol|OC(CC(O)(C(F)(F)Cl)C(F)(F)Cl)c1ccco1|18|311.05800000000005|3.0974000000000004|53.6|3|2|0.5555555555555556|5|1|1|18|2|0.6488425219264787|0.4430525032101481|3.751845587212276|-0.4696471998744221|1|0|False|1|1
36968|4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-1-thiophen-2-ylbutane-1,3-diol|OC(CC(O)(C(F)(F)Cl)C(F)(F)Cl)c1cccs1|18|327.12600000000003|3.565900000000001|40.46|3|2|0.5555555555555556|5|1|1|18|2|0.641190982085822|0.420704595653898|3.716817828014952|-0.8387114313850611|1|0|False|1|1
36969|4,4,4-trifluoro-2-methyl-1-thiophen-2-yl-3-(trifluoromethyl)butane-1,3-diol|CC(C(O)c1cccs1)C(O)(C(F)(F)F)C(F)(F)F|19|308.24299999999994|3.273300000000001|40.46|3|2|0.6|3|1|1|19|4|0.8414509513709063|0.3817086938451979|3.77424279621328|-0.5725060605691262|1|0|False|1|1
36970|2-ethyl-4,4,4-trifluoro-1-thiophen-2-yl-3-(trifluoromethyl)butane-1,3-diol|CCC(C(O)c1cccs1)C(O)(C(F)(F)F)C(F)(F)F|20|322.2699999999999|3.6634000000000015|40.46|3|2|0.6363636363636364|4|1|1|20|4|0.8306575611069392|0.4090497652483481|3.837680971609613|-0.6918638906315449|1|0|False|1|1
36972|2-(3-nitrophenyl)aniline|Nc1ccccc1-c1cccc([N+](=O)[O-])c1|16|214.224|2.844000000000001|69.16|3|1|0.0|2|2|2|16|0|0.4744096606875154|0.497753603193881|1.7346007830406407|-1.0121539108206374|1|0|False|1|1
36973|N'-(4-chloro-2-methylphenyl)-N-methyl-N-(methylsulfanylmethyl)methanimidamide;hydrochloride|CSCN(C)C=Nc1ccc(Cl)cc1C|15|242.775|3.560520000000002|15.6|2|0|0.3636363636363636|4|1|1|15|0|0.455878955691122|0.203704799764154|3.060456195726993|-1.3526643536969931|1|0|False|1|1
36974|N'-(4-chloro-2-methylphenyl)-N-methyl-N-(methylsulfanylmethyl)methanimidamide|CSCN(C)C=Nc1ccc(Cl)cc1C|15|242.775|3.560520000000002|15.6|2|0|0.3636363636363636|4|1|1|15|0|0.455878955691122|0.203704799764154|3.060456195726993|-1.3526643536969931|1|0|False|1|1
36975|[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea;hydrochloride|CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1|19|267.329|1.3043|107.61|4|5|0.4615384615384615|4|1|1|19|2|0.5298721770697152|0.248980864803729|2.7761944759823365|-0.4620421791576472|0|0|False|1|1
36976|[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea|CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1|19|267.329|1.3043|107.61|4|5|0.4615384615384615|4|1|1|19|2|0.5298721770697152|0.248980864803729|2.7761944759823365|-0.4620421791576472|0|0|False|1|1
36980|1,4-dichloro-2-phenylbenzene|Clc1ccc(Cl)c(-c2ccccc2)c1|14|223.10200000000003|4.660400000000003|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.3647844318459832|-0.9484704713349356|1|0|False|1|1
36981|1,3-dichloro-5-phenylbenzene|Clc1cc(Cl)cc(-c2ccccc2)c1|14|223.10200000000003|4.660400000000003|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.4507725087690613|-0.8478932201115785|1|0|False|1|1
36982|1-chloro-2-(4-chlorophenyl)benzene|Clc1ccc(-c2ccccc2Cl)cc1|14|223.102|4.660400000000002|0.0|0|0|0.0|1|2|2|14|0|0.6589511753025439|0.2429891654120703|1.3080186626152166|-0.988170499745007|1|0|False|1|1
36983|(1R,3R)-7-fluoro-N-methyl-1-phenyl-3,4-dihydro-1H-isochromen-3-amine|CNC1Cc2ccc(F)cc2C(c2ccccc2)O1|19|257.30800000000005|3.033300000000001|21.26|2|1|0.25|2|3|2|19|4|0.8925376022351468|0.3261143696629033|3.268047603905589|-0.2488414893693104|1|0|False|1|1
36985|5-(4-pentoxyphenyl)-2-(4-pentylphenyl)pyrimidine|CCCCCOc1ccc(-c2cnc(-c3ccc(CCCCC)cc3)nc2)cc1|29|388.5550000000001|7.112300000000007|35.010000000000005|3|0|0.3846153846153846|11|3|3|29|0|0.3282023004685052|0.4077348606836943|1.9860261884895536|-0.6055094332097931|0|0|False|1|1
36986|2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid|O=C(O)CSC(SCC(=O)O)c1ccc2c(c1)OCO2|20|316.3560000000001|2.0495|93.06|6|2|0.3333333333333333|7|2|1|20|0|0.7383257952508815|0.5161763332786268|2.708890245940889|0.00100700509618|1|0|False|1|1
36989|4-[1-hydroxy-3-(2-phenylsulfanylethylamino)propyl]phenol|Oc1ccc(C(O)CCNCCSc2ccccc2)cc1|21|303.427|3.1976000000000013|52.49|4|3|0.2941176470588235|8|2|2|21|2|0.517669359308498|0.6330030854637592|2.52684782628217|-0.4000557494918143|1|0|False|1|1
36990|[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-(1-phenylsulfanylpropan-2-yl)azanium;chloride|CC(CSc1ccccc1)[NH2+]C(C)C(O)c1ccc(O)cc1|22|318.46200000000005|2.5583|57.07000000000001|3|3|0.3333333333333333|7|2|2|22|6|0.6877827198540478|0.5802256349884983|3.829373419621008|-0.0564630488221091|1|0|False|1|1
36991|4-[1-hydroxy-2-(1-phenylsulfanylpropan-2-ylamino)propyl]phenol|CC(CSc1ccccc1)NC(C)C(O)c1ccc(O)cc1|22|317.45400000000006|3.584500000000002|52.49|4|3|0.3333333333333333|7|2|2|22|6|0.6832499352737902|0.6657371176685487|3.2249173402165408|-0.1574282921277454|1|0|False|1|1
36992|[3-hydroxy-3-(4-hydroxyphenyl)propyl]-(3-phenylsulfanylpropyl)azanium;chloride|Oc1ccc(C(O)CC[NH2+]CCCSc2ccccc2)cc1|22|318.462|2.561500000000001|57.07|3|3|0.3333333333333333|9|2|2|22|2|0.4918600405033474|0.4987088823223622|3.4253920531061155|-0.2858407374705955|1|0|False|1|1
36993|4-[1-hydroxy-3-(3-phenylsulfanylpropylamino)propyl]phenol|Oc1ccc(C(O)CCNCCCSc2ccccc2)cc1|22|317.454|3.5877000000000026|52.49|4|3|0.3333333333333333|9|2|2|22|2|0.4885834793624223|0.572194446342336|2.5404367646445785|-0.3941860883641681|1|0|False|1|1
36994|(1-benzyl-3-methyl-2-oxoindol-3-yl)methyl-dimethylazanium;chloride|C[NH+](C)CC1(C)C(=O)N(Cc2ccccc2)c2ccccc21|22|295.406|1.635600000000001|24.75|1|1|0.3157894736842105|4|3|2|22|2|0.9110395002330632|0.3278758235601313|3.27797134125748|-0.3553083528715817|1|0|False|1|1
36995|1-benzyl-3-[(dimethylamino)methyl]-3-methylindol-2-one|CN(C)CC1(C)C(=O)N(Cc2ccccc2)c2ccccc21|22|294.398|3.0527000000000006|23.550000000000004|2|0|0.3157894736842105|4|3|2|22|2|0.8650456525238235|0.3314984056845662|2.6351100509349|-0.5601586369244907|1|0|False|1|1
36996|1-benzyl-3-methyl-3-(piperidin-1-ium-1-ylmethyl)indol-2-one;chloride|CC1(C[NH+]2CCCCC2)C(=O)N(Cc2ccccc2)c2ccccc21|25|335.47100000000006|2.5599000000000007|24.75|1|1|0.4090909090909091|4|4|2|25|2|0.9125100213704984|0.346419053407928|3.635156203829405|-0.3318816526303959|1|0|False|1|1
36997|1-benzyl-3-methyl-3-(piperidin-1-ylmethyl)indol-2-one|CC1(CN2CCCCC2)C(=O)N(Cc2ccccc2)c2ccccc21|25|334.4630000000001|3.977000000000003|23.550000000000004|2|0|0.4090909090909091|4|4|2|25|2|0.8443120330979808|0.3470365753910816|2.632231862417392|-0.5850084196228759|1|0|False|1|1
36998|2-(1-benzyl-3-methyl-2-oxoindol-3-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCC1(C)C(=O)N(Cc2ccccc2)c2ccccc21|23|309.43300000000005|2.025700000000001|24.75|1|1|0.35|5|3|2|23|2|0.8979250045138609|0.343311106054996|3.3809526663784|-0.2046696890813391|1|0|False|1|1
36999|1-benzyl-3-[2-(dimethylamino)ethyl]-3-methylindol-2-one|CN(C)CCC1(C)C(=O)N(Cc2ccccc2)c2ccccc21|23|308.425|3.442800000000002|23.550000000000004|2|0|0.35|5|3|2|23|2|0.8445192326392564|0.3456421585882585|2.641487104248222|-0.4420534786900347|1|0|False|1|1
37000|1-benzyl-3-methyl-3-(2-piperidin-1-ium-1-ylethyl)indol-2-one;chloride|CC1(CC[NH+]2CCCCC2)C(=O)N(Cc2ccccc2)c2ccccc21|26|349.49800000000005|2.950000000000002|24.75|1|1|0.4347826086956521|5|4|2|26|2|0.8819322848350009|0.3611431007880059|3.71762081949233|-0.2273202202809962|1|0|False|1|1
37001|1-benzyl-3-methyl-3-(2-piperidin-1-ylethyl)indol-2-one|CC1(CCN2CCCCC2)C(=O)N(Cc2ccccc2)c2ccccc21|26|348.49000000000007|4.367100000000004|23.550000000000004|2|0|0.4347826086956521|5|4|2|26|2|0.801065887993975|0.3607445278763456|2.6176568518809944|-0.5777655474782268|1|0|False|1|1
37002|1-benzyl-3-methyl-3-(2-morpholin-4-ium-4-ylethyl)indol-2-one;chloride|CC1(CC[NH+]2CCOCC2)C(=O)N(Cc2ccccc2)c2ccccc21|26|351.47|1.796300000000001|33.980000000000004|2|1|0.4090909090909091|5|4|2|26|2|0.8912683346982622|0.4606594446172239|3.7610121150388895|-0.3480869432516461|1|0|False|1|1
37003|1-benzyl-3-methyl-3-(2-morpholin-4-ylethyl)indol-2-one|CC1(CCN2CCOCC2)C(=O)N(Cc2ccccc2)c2ccccc21|26|350.46200000000005|3.213400000000001|32.78|3|0|0.4090909090909091|5|4|2|26|2|0.8300551122101539|0.4765135024548824|2.6773173781967845|-0.757614976542646|1|0|False|1|1
37005|1-benzyl-3-[2-(dimethylamino)ethoxy]-3-methylindol-2-one|CN(C)CCOC1(C)C(=O)N(Cc2ccccc2)c2ccccc21|24|324.42400000000004|3.0268000000000006|32.78|3|0|0.35|6|3|2|24|2|0.8186872741393703|0.4679067218011639|2.744493340972726|-0.4892648054131583|1|0|False|1|1
37006|2-(1-benzyl-3-methyl-2-oxoindol-3-yl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC1(C)C(=O)N(Cc2ccccc2)c2ccccc21|26|353.48600000000005|2.389900000000001|33.980000000000004|2|1|0.4090909090909091|8|3|2|26|2|0.7906592126816628|0.4530118777474189|3.6635030385534977|-0.2438524358166846|1|0|False|1|1
37007|1-benzyl-3-[2-(diethylamino)ethoxy]-3-methylindol-2-one|CCN(CC)CCOC1(C)C(=O)N(Cc2ccccc2)c2ccccc21|26|352.47800000000007|3.807000000000002|32.78|3|0|0.4090909090909091|8|3|2|26|2|0.7242251456226525|0.4657890469725979|2.799822996973456|-0.6724567913955306|1|0|False|1|1
37008|1-benzyl-3-methyl-3-(2-piperidin-1-ium-2-ylethoxy)indol-2-one;2-hydroxy-2-oxoacetate|CC1(OCCC2CCCC[NH2+]2)C(=O)N(Cc2ccccc2)c2ccccc21|27|365.49700000000007|2.9712000000000014|46.15|2|1|0.4347826086956521|6|4|2|27|4|0.855435646261034|0.5163162654972526|3.964902421634866|-0.1931411661938259|1|0|False|1|1
37009|1-benzyl-3-methyl-3-(2-piperidin-2-ylethoxy)indol-2-one|CC1(OCCC2CCCCN2)C(=O)N(Cc2ccccc2)c2ccccc21|27|364.4890000000001|3.9974000000000025|41.57|3|1|0.4347826086956521|6|4|2|27|4|0.8423918705230933|0.618466657382693|3.227181097389492|-0.0409488597891851|1|0|False|1|1
37010|3-(1-benzyl-3-methyl-2-oxoindol-3-yl)oxypropyl-diethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCCOC1(C)C(=O)N(Cc2ccccc2)c2ccccc21|27|367.513|2.780000000000001|33.980000000000004|2|1|0.4347826086956521|9|3|2|27|2|0.691748151610277|0.4094547286900613|3.684404057732405|-0.1803902717093259|1|0|False|1|1
37011|1-benzyl-3-[3-(diethylamino)propoxy]-3-methylindol-2-one|CCN(CC)CCCOC1(C)C(=O)N(Cc2ccccc2)c2ccccc21|27|366.50500000000005|4.197100000000003|32.78|3|0|0.4347826086956521|9|3|2|27|2|0.623774415667204|0.4196760997721658|2.8111037580321057|-0.607642326757548|1|0|False|1|1
37016|1-nitroso-3-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one|O=NN1CCN(c2ncc([N+](=O)[O-])s2)C1=O|16|243.204|0.9747|109.01|7|0|0.3333333333333333|3|2|1|16|0|0.4460665042075418|0.3067747557956909|3.4389386851385417|-1.6992699400824252|1|0|False|1|1
37019|2-(4-chlorophenyl)-5-oxooxolane-2-carbonitrile|N#CC1(c2ccc(Cl)cc2)CCC(=O)O1|15|221.643|2.39588|50.09|3|0|0.2727272727272727|1|2|1|15|2|0.6845475495713359|0.2600975258166826|3.430008717195803|0.0248251005541|1|0|False|1|1
37020|2-(4-chlorophenyl)-5-oxooxolane-2-carboxamide|NC(=O)C1(c2ccc(Cl)cc2)CCC(=O)O1|16|239.658|1.3575999999999997|69.39|3|1|0.2727272727272727|2|2|1|16|2|0.7925377365949344|0.3540458014401321|3.2025980497641937|0.3093469080125|1|0|False|1|1
37021|2-(4-chlorophenyl)-N,N-diethyl-5-oxooxolane-2-carboxamide|CCN(CC)C(=O)C1(c2ccc(Cl)cc2)CCC(=O)O1|20|295.766|2.740700000000001|46.61|3|0|0.4666666666666667|4|2|1|20|2|0.8025175402084972|0.3393986594166515|3.2038272579191887|-0.1338470972248649|1|0|False|1|1
37022|2-(4-chlorophenyl)-N-cyclohexyl-5-oxooxolane-2-carboxamide|O=C1CCC(C(=O)NC2CCCCC2)(c2ccc(Cl)cc2)O1|22|321.804|3.321200000000002|55.400000000000006|3|1|0.5294117647058824|3|3|1|22|2|0.8688387959903474|0.4131329252866847|3.0584615929412804|-0.0723043859950454|1|0|False|1|1
37023|2-(4-chlorophenyl)-5-oxo-N-phenyloxolane-2-carboxamide|O=C1CCC(C(=O)Nc2ccccc2)(c2ccc(Cl)cc2)O1|22|315.7560000000001|3.511000000000002|55.400000000000006|3|1|0.1764705882352941|3|3|2|22|2|0.8818107139939362|0.5803940034864461|2.8437517028313906|-0.2871548939536136|1|0|False|1|1
37026|2-phenyl-2-[(2-phenylacetyl)amino]acetic acid|O=C(Cc1ccccc1)NC(C(=O)O)c1ccccc1|20|269.29999999999995|2.1712|66.4|2|2|0.125|5|2|2|20|2|0.8738498464362826|0.5030202958817438|2.039493360237921|-0.7115600106754998|1|0|False|1|1
37033|6-(dimethylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol|CN(C)C1CCc2c(ccc(O)c2O)C1|15|207.273|1.5166999999999995|43.7|3|2|0.5|1|2|1|15|2|0.6860882157322059|0.2951062783515701|2.8809029814681164|0.8235051077961401|1|0|True|1|1
37034|1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|1.7819838126862615|-0.427598175018|0|0|False|1|1
37035|1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.147951002914992|-0.6515853722132777|0|0|False|1|1
37036|1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.321094098029711|-0.4943642778605948|0|0|False|1|1
37037|1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.4403754050629782|-0.4444527399152263|0|0|False|1|1
37041|N-[4-[[4-[acetyl(methyl)amino]phenyl]diazenyl]phenyl]-N-methylacetamide|CC(=O)N(C)c1ccc(N=Nc2ccc(N(C)C(C)=O)cc2)cc1|24|324.384|4.067400000000003|65.34|4|0|0.2222222222222222|4|2|2|24|0|0.7957819794082462|0.6205410458057313|2.4505237003014813|-0.8956028796370333|1|0|True|1|1
37046|2-nitro-1-nitroso-1-(2-phenylethyl)guanidine|NC(=N[N+](=O)[O-])N(CCc1ccccc1)N=O|17|237.219|0.7188999999999994|114.19|4|1|0.2222222222222222|5|1|1|17|0|0.2661903757571322|0.4479711274703723|2.843561835523044|-0.5549200408648117|1|0|False|1|1
37048|2-[(3,6-dimethoxy-2,4-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole|COc1cc(C)c(OC)c(C)c1CC1=NCCN1|18|248.326|1.86484|42.85|4|1|0.5|4|2|1|18|0|0.8841727355473942|0.4321918141618064|2.717458195222683|0.1052258969632499|1|0|False|1|1
37057|2-anilino-6-benzamidobenzoic acid|O=C(Nc1cccc(Nc2ccccc2)c1C(=O)O)c1ccccc1|25|332.35900000000004|4.380700000000002|78.43|3|3|0.0|5|3|3|25|0|0.6476801716820887|0.671222779801167|1.767010851561258|-0.788669242785172|1|0|False|1|1
37059|4-(bromomethyl)-2-phenyl-1,3-dithiolane|BrCC1CSC(c2ccccc2)S1|13|275.236|3.928700000000002|0.0|2|0|0.4|2|2|1|13|4|0.750020522809391|0.2597133498013735|3.548821001483015|-0.2876039235227|1|0|False|1|1
37060|N-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]acetamide|CC(=O)NCCc1ccc(OCC(O)CNC(C)C)cc1|21|294.395|1.1029|70.59|4|3|0.5625|9|1|1|21|2|0.6377674040626059|0.4024746617376777|2.406229980476196|-0.5555305405756222|1|0|False|1|1
37062|(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]butanedioic acid|O=C(O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O|21|336.12700000000007|1.4163|112.93000000000002|4|3|0.25|7|1|1|21|2|0.6939773416333188|0.4672249846295405|2.3062428451976835|-0.8691188932040287|1|0|False|1|1
37063|1-(3,4,5-trimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine|COc1cc(CNCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC|27|377.4370000000001|3.0280000000000014|67.41000000000001|7|1|0.4|10|2|2|27|0|0.6825301525034244|0.5293190643098115|1.8689790607753969|-0.1609342278407629|1|0|False|1|1
37067|2-[2-(2-methoxyphenoxy)acetyl]oxyethyl-dimethylazanium;chloride|COc1ccccc1OCC(=O)OCC[NH+](C)C|18|254.30599999999995|-0.238299999999999|49.2|4|1|0.4615384615384615|7|1|1|18|0|0.6824517172962005|0.4441584238148986|2.859145887530376|-0.4109421035460944|1|0|False|1|1
37069|diethyl-[2-[2-(2-methoxyphenoxy)acetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)COc1ccccc1OC|20|282.36|0.5419000000000012|49.2|4|1|0.5333333333333333|9|1|1|20|0|0.6717954001727117|0.4006814782016688|3.03417348769913|-0.474808022489685|1|0|False|1|1
37073|2-[2-(3-methoxyphenoxy)acetyl]oxyethyl-dimethylazanium;chloride|COc1cccc(OCC(=O)OCC[NH+](C)C)c1|18|254.30599999999995|-0.238299999999999|49.2|4|1|0.4615384615384615|7|1|1|18|0|0.6824517172962005|0.4441584238148986|2.912467425991915|-0.5564907389008888|1|0|False|1|1
37075|diethyl-[2-[2-(3-methoxyphenoxy)acetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)COc1cccc(OC)c1|20|282.36|0.5419000000000012|49.2|4|1|0.5333333333333333|9|1|1|20|0|0.6717954001727117|0.4006814782016688|3.0817820041826467|-0.605801794309|1|0|False|1|1
37088|[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-trimethylazanium;iodide|COC(=O)C(Cc1c[nH]c2ccccc12)[N+](C)(C)C|19|261.345|1.9582|42.09|2|1|0.4|4|2|2|19|2|0.6750242230712179|0.4335229773814077|3.02199491385216|0.4338417965451301|1|0|False|1|1
37089|[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]-trimethylazanium|COC(=O)C(Cc1c[nH]c2ccccc12)[N+](C)(C)C|19|261.345|1.9582|42.09|2|1|0.4|4|2|2|19|2|0.6750242230712179|0.4335229773814077|3.02199491385216|0.4338417965451301|1|0|False|1|1
37091|2,3,4,5-tetrachloro-6-(2,3,4,5,6-pentachlorophenoxy)phenol|Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|23|496.21500000000026|9.0651|29.46|2|1|0.0|2|2|2|23|0|0.3321487110875593|0.3945640889644214|2.7575860011817497|0.3013267426026869|0|0|False|1|1
37093|2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide|CC(C)Cc1cnc(NS(=O)(=O)c2ccc(CC(=O)NC(C)c3ccccc3)cc2)nc1|32|452.5800000000001|3.895800000000003|101.05|5|2|0.2916666666666667|9|3|3|32|2|0.5128245988568079|0.8156831574259399|2.660667890238372|-1.308195967389841|1|0|False|1|1
37094|2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]-N-[(1R)-1-phenylethyl]acetamide|CC(C)Cc1cnc(NS(=O)(=O)c2ccc(CC(=O)NC(C)c3ccccc3)cc2)nc1|32|452.5800000000001|3.895800000000003|101.05|5|2|0.2916666666666667|9|3|3|32|2|0.5128245988568079|0.8156831574259399|2.660667890238372|-1.308195967389841|1|0|False|1|1
37095|1,2-bis(4-methoxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]butan-1-ol|CCC(c1ccc(OC)cc1)C(O)(c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1|35|475.6290000000004|5.608100000000005|51.16|5|1|0.4|11|4|3|35|4|0.3907725559434795|0.6799765665174224|3.007934200702768|-0.5979802867837428|0|1|False|1|1
37099|9,14-dihydrobenzo[b]triphenylene|c1ccc2c(c1)Cc1c(c3ccccc3c3ccccc13)C2|22|280.37000000000006|5.488000000000004|0.0|0|0|0.0909090909090909|0|5|4|22|0|0.3290623022002633|0.2413875490414981|1.905080826970618|0.12555917338655|0|0|False|1|1
37100|7,12-dimethyl-5,6-dihydrobenzo[a]anthracene|Cc1c2c(c(C)c3ccccc13)-c1ccccc1CC2|20|258.36400000000003|5.222240000000004|0.0|0|0|0.2|0|4|3|20|0|0.5181799314790774|0.2660628384324833|2.1383404638264505|0.3764587538294149|0|0|False|1|1
37101|hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4(21),9,12,15,17(22)-octaene|c1cc2ccc3ccc4c5c(c6c(c1CCC6)c2c35)CCC4|22|282.386|5.561400000000004|0.0|0|0|0.2727272727272727|0|6|4|22|0|0.3702626300722976|0.2418693689464953|2.398098827112433|-0.0442678049665772|0|0|False|1|1
37102|[2-[[4-(dimethylamino)phenyl]diazenyl]phenyl]methanol|CN(C)c1ccc(N=Nc2ccccc2CO)cc1|19|255.321|3.660300000000002|48.19|4|1|0.2|4|2|2|19|0|0.8474147889839746|0.6449250606147717|2.305572020447596|-0.8616339335174367|1|0|True|1|1
37105|N-[4-[(pyridine-4-carbonylamino)sulfamoyl]phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1|23|334.357|0.6632999999999994|117.26|5|3|0.0714285714285714|5|2|2|23|0|0.694571253543253|0.661225911873261|1.973207321050756|-1.9729224237066427|1|0|False|1|1
37106|2-(3-amino-4-butoxybenzoyl)oxyethyl-diethylazanium;chloride|CCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1N|22|309.43|1.5292000000000003|65.99|4|2|0.5882352941176471|10|1|1|22|0|0.3907006451248636|0.4041868907505861|3.151101162987514|-0.33574097487825|1|0|False|1|1
37108|3-(dimethylamino)benzo[f]chromen-1-one|CN(C)c1cc(=O)c2c(ccc3ccccc32)o1|18|239.274|3.0122000000000018|33.45|3|0|0.1333333333333333|1|3|3|18|0|0.6119460654693974|0.3735143358196996|2.3918145210145383|0.1603249445424944|1|0|False|1|1
37111|1,9-diazoniatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene;dibromide|c1cc[n+]2c(c1)CC[n+]1ccccc1CC2|16|212.296|1.0603999999999998|7.76|0|0|0.2857142857142857|0|3|2|16|0|0.57692723393381|0.1311609068391176|3.673454244579101|0.3058021568126187|1|0|False|1|1
37112|1,9-diazoniatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene|c1cc[n+]2c(c1)CC[n+]1ccccc1CC2|16|212.296|1.0603999999999998|7.76|0|0|0.2857142857142857|0|3|2|16|0|0.57692723393381|0.1311609068391176|3.673454244579101|0.3058021568126187|1|0|False|1|1
37113|2,2,2-trichloro-1-(1,3-thiazol-2-ylamino)ethanol|OC(Nc1nccs1)C(Cl)(Cl)Cl|12|247.534|2.2436|45.15|4|2|0.4|2|1|1|12|2|0.6222762497689351|0.3910805071261337|3.5390840554041194|-1.4067492530071748|1|0|False|1|1
37114|7-chloro-1-(dimethylphosphorylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one|CP(C)(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21|24|360.7810000000001|4.104200000000003|49.74|3|0|0.2222222222222222|3|3|2|24|0|0.7734846767657693|0.4967214366392043|2.689880335562922|-0.5976775012453666|1|0|False|1|1
37118|4-benzamidobutanoic acid|O=C(O)CCCNC(=O)c1ccccc1|15|207.22900000000004|1.2812|66.4|2|2|0.2727272727272727|5|1|1|15|0|0.7146088099779218|0.3283896940256226|1.3921001517709506|-0.6222704029328001|1|0|False|1|1
37119|N-(1-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-amine|CCC(NC1=NCCO1)c1ccccc1|15|204.273|2.1135|33.620000000000005|3|1|0.4166666666666667|3|2|1|15|2|0.8177669308106427|0.3181901439944601|2.8757585673456525|-0.5817178759332602|1|0|False|1|1
37120|N-[bis(aziridin-1-yl)phosphoryl]-4-methylbenzamide|Cc1ccc(C(=O)NP(=O)(N2CC2)N2CC2)cc1|18|265.253|1.46412|52.19|2|1|0.4166666666666667|4|3|1|18|0|0.661272322890472|0.3226548126760397|2.6068088325853225|-0.3741117882897111|1|0|False|1|1
37122|N-[cyclopropyl(phenyl)methyl]-4,5-dihydro-1,3-oxazol-2-amine|c1ccc(C(NC2=NCCO2)C2CC2)cc1|16|216.284|2.1135|33.620000000000005|3|1|0.4615384615384615|3|3|1|16|2|0.8392201190291915|0.322051286047796|3.0426430356293928|-0.5303856394910063|1|0|False|1|1
37123|N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide|O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1|21|310.687|3.5801000000000016|58.2|2|2|0.0|2|2|2|21|0|0.8904352022299832|0.4465297266375606|1.8030953445701008|-1.953446431381824|1|0|False|1|1
37124|N'-cyclohexyl-2-ethoxy-2-phenylethanimidamide|CCOC(C(N)=NC1CCCCC1)c1ccccc1|19|260.381|3.454100000000002|47.61|2|1|0.5625|5|2|1|19|2|0.6507902789252076|0.3292713370771241|2.903852993464856|-0.2615740495647315|1|0|False|1|1
37129|2-[2-[(3,4-dichlorobenzoyl)amino]-4-ethylphenoxy]acetic acid|CCc1ccc(OCC(=O)O)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1|24|368.2160000000001|4.271500000000002|75.63|3|2|0.1764705882352941|6|2|2|24|0|0.7985000674653636|0.7023459662775612|1.8731992375564523|-1.432413286988938|1|0|False|1|1
37130|2-[2-[(3,5-dichlorobenzoyl)amino]phenoxy]acetic acid|O=C(O)COc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1|22|340.16200000000003|3.709100000000002|75.63|3|2|0.0666666666666666|5|2|2|22|0|0.8700466641716282|0.6778215706184642|1.802061314311599|-1.5606744141025324|1|0|False|1|1
37131|2-(2-benzamido-4-tert-butylphenoxy)acetic acid|CC(C)(C)c1ccc(OCC(=O)O)c(NC(=O)c2ccccc2)c1|24|327.38|3.6998000000000015|75.63|3|2|0.2631578947368421|5|2|2|24|0|0.8777776268414761|0.6698904410011444|1.779423013780228|-1.2889330405935626|1|0|False|1|1
37133|4,4,4-trifluoro-1-(3-nitrophenyl)-3-(trifluoromethyl)but-2-en-1-one|O=C(C=C(C(F)(F)F)C(F)(F)F)c1cccc([N+](=O)[O-])c1|21|313.153|3.828500000000002|60.21|3|0|0.1818181818181818|3|1|1|21|0|0.280049532208575|0.3500887029232257|2.64610003068858|-0.9261442699682856|1|0|False|1|1
37134|4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-1-phenylbut-2-en-1-one|O=C(C=C(C(F)(F)Cl)C(F)(F)Cl)c1ccccc1|18|301.066|4.458900000000002|17.07|1|0|0.1818181818181818|4|1|1|18|0|0.3471926745407039|0.1848424101692976|2.773836375255417|-0.3151543771044445|1|0|False|1|1
37135|4,4,4-trifluoro-1-(2-nitrophenyl)-3-(trifluoromethyl)but-2-en-1-one|O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccccc1[N+](=O)[O-]|21|313.1530000000001|3.828500000000002|60.21|3|0|0.1818181818181818|3|1|1|21|0|0.2800495322085748|0.3500887029232257|2.67800003068858|-0.797349311706381|1|0|False|1|1
37136|4,4,4-trifluoro-1-(4-nitrophenyl)-3-(trifluoromethyl)but-2-en-1-one|O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1|21|313.153|3.828500000000002|60.21|3|0|0.1818181818181818|3|1|1|21|0|0.280049532208575|0.3500887029232257|2.5857128512014|-0.7605118666497618|1|0|False|1|1
37137|1-(4-chloro-3-nitrophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one|O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)c([N+](=O)[O-])c1|22|347.59800000000007|4.481900000000001|60.21|3|0|0.1818181818181818|3|1|1|22|0|0.2661420816053468|0.3626047117439217|2.7152533022417025|-1.153132673643409|1|0|False|1|1
37138|4,4,4-trifluoro-3-(trifluoromethyl)-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one|COc1cc(C(=O)C=C(C(F)(F)F)C(F)(F)F)cc(OC)c1OC|24|358.2340000000001|3.946100000000002|44.760000000000005|4|0|0.3571428571428571|5|1|1|24|0|0.4543210907732821|0.4287017478037357|2.602867791583071|-0.0217808353684958|1|0|False|1|1
37139|1-(4-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one|O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1|19|302.601|4.573700000000001|17.07|1|0|0.1818181818181818|2|1|1|19|0|0.4440409940425163|0.1627070347408751|2.4812458038070915|-0.5965839124884736|1|0|False|1|1
37140|4,4,4-trifluoro-1-(4-fluorophenyl)-3-(trifluoromethyl)but-2-en-1-one|O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1|19|286.146|4.059400000000001|17.07|1|0|0.1818181818181818|2|1|1|19|0|0.4549948922937149|0.1598265282403506|2.4885418791603104|-0.6230133818963156|1|0|False|1|1
37141|4,4,4-trifluoro-1-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)but-2-en-1-one|COc1ccc(C(=O)C=C(C(F)(F)F)C(F)(F)F)cc1F|21|316.172|4.068000000000001|26.3|2|0|0.25|3|1|1|21|0|0.4772881624941312|0.2346462121354583|2.5860205435090933|-0.7159027071335|1|0|False|1|1
37142|4-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]benzonitrile|N#Cc1ccc(C(=O)C=C(C(F)(F)F)C(F)(F)F)cc1|20|293.16599999999994|3.7919800000000015|40.86|2|0|0.1666666666666666|2|1|1|20|0|0.4726360264189016|0.2360453700740351|2.638354552787886|-0.7700876259449999|1|0|False|1|1
37143|4,4,4-trifluoro-1-(4-phenylphenyl)-3-(trifluoromethyl)but-2-en-1-one|O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccc(-c2ccccc2)cc1|24|344.254|5.587300000000004|17.07|1|0|0.1176470588235294|3|2|2|24|0|0.4031012753548015|0.2587537402085392|2.287457182688243|-0.3322725637603333|0|0|False|1|1
37144|4,4,4-trifluoro-1-naphthalen-1-yl-3-(trifluoromethyl)but-2-en-1-one|O=C(C=C(C(F)(F)F)C(F)(F)F)c1cccc2ccccc12|22|318.216|5.073500000000003|17.07|1|0|0.1333333333333333|2|2|2|22|0|0.4289284196299272|0.233671928732274|2.468727268529652|-0.3878505146843773|0|0|False|1|1
37145|4,4,4-trifluoro-1-(furan-2-yl)-3-(trifluoromethyl)but-2-en-1-one|O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccco1|17|258.117|3.513300000000001|30.21|2|0|0.2222222222222222|2|1|1|17|0|0.4612791414120674|0.2104563709564387|2.8811386098125844|-0.6383591181133236|1|0|False|1|1
37146|4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-1-thiophen-2-ylbut-2-en-1-one|O=C(C=C(C(F)(F)Cl)C(F)(F)Cl)c1cccs1|17|307.095|4.520400000000001|17.07|2|0|0.2222222222222222|4|1|1|17|0|0.3458161560046929|0.2229673169642433|3.262996651770626|-1.0518839113920586|1|0|False|1|1
37148|dimethyl-[[2-methyl-4-(methylcarbamoyloxy)phenyl]iminomethyl]azanium;chloride|CNC(=O)Oc1ccc(N=C[NH+](C)C)c(C)c1|17|236.295|0.51752|55.13|3|2|0.3333333333333333|3|1|1|17|0|0.593513686994748|0.3653710538896825|3.564832133680021|-0.555315146891|1|0|False|1|1
37155|2-[3-(4-chlorobenzoyl)-8-methoxy-2-methylindolizin-1-yl]acetic acid|COc1cccn2c(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c12|25|357.7930000000002|3.767820000000002|68.01|4|1|0.1578947368421052|5|3|3|25|0|0.7056892030632899|0.8637914120164444|2.410239864939186|-0.7250655533103918|1|0|False|1|1
37156|2-[1-(4-chlorobenzoyl)-7-methoxy-2-methylindolizin-3-yl]acetic acid|COc1ccn2c(CC(=O)O)c(C)c(C(=O)c3ccc(Cl)cc3)c2c1|25|357.79300000000006|3.767820000000002|68.00999999999999|4|1|0.1578947368421052|5|3|3|25|0|0.7056892030632899|0.8637914120164445|2.386269965273632|-0.5069243635874598|1|0|False|1|1
37162|2-[2-(dimethylamino)ethyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|CN(C)CCC1(O)c2ccccc2CCc2ccccc21|21|281.399|2.972800000000001|23.47|2|1|0.3684210526315789|3|3|2|21|0|0.9347183302165138|0.3692779204672499|2.3559482358167845|0.1185942244491476|1|0|False|1|1
37163|1-(azepan-1-yl)-2-ethoxy-2-phenylethanimine|CCOC(C(=N)N1CCCCCC1)c1ccccc1|19|260.381|3.617470000000002|36.32|2|1|0.5625|4|2|1|19|2|0.662805093046839|0.2998794681802319|2.7031290773809395|-0.5022829107997895|1|0|False|1|1
37170|4-pyrrolidin-1-ium-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one;chloride|COc1cc(OC)c(C(=O)CCC[NH+]2CCCC2)c(OC)c1|22|308.398|1.3539999999999996|49.2|4|1|0.5882352941176471|8|2|1|22|0|0.7367315963661816|0.4718567257718935|3.505243456442339|0.344672624531959|1|0|False|1|1
37174|4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-1-(3-nitrophenyl)but-2-en-1-one|O=C(C=C(C(F)(F)Cl)C(F)(F)Cl)c1cccc([N+](=O)[O-])c1|21|346.06300000000005|4.3671000000000015|60.21|3|0|0.1818181818181818|5|1|1|21|0|0.1986876252950699|0.3909424207676691|2.941189774278323|-0.937337795982524|1|0|False|1|1
37175|1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole|C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl|19|297.18500000000006|4.133800000000003|27.05|3|0|0.2142857142857142|6|2|2|19|2|0.74944613446092|0.4361336718210443|3.0372109888028502|-0.9103657759576156|1|0|False|1|1
37176|[2-[8-[2-(dimethylazaniumyl)acetyl]dibenzothiophen-2-yl]-2-oxoethyl]-dimethylazanium;dichloride|C[NH+](C)CC(=O)c1ccc2sc3ccc(C(=O)C[NH+](C)C)cc3c2c1|25|356.4910000000001|0.708900000000001|43.02|3|2|0.3|6|3|3|25|0|0.6390801946515083|0.66164115038049|3.9081529084174456|-0.497617628349584|1|0|False|1|1
37177|2-(dimethylamino)-1-[8-[2-(dimethylamino)acetyl]dibenzothiophen-2-yl]ethanone|CN(C)CC(=O)c1ccc2sc3ccc(C(=O)CN(C)C)cc3c2c1|25|354.47500000000014|3.5431000000000026|40.620000000000005|5|0|0.3|6|3|3|25|0|0.6349943780042753|0.6751322166771766|2.4609890288187817|-0.780030630171064|1|0|False|1|1
37178|3-(pyrrolidin-1-ylmethyl)-1,2,3,9-tetrahydrocarbazol-4-one|O=C1c2c([nH]c3ccccc23)CCC1CN1CCCC1|20|268.36|3.0088000000000017|36.1|2|1|0.4705882352941176|2|4|2|20|2|0.9085605316080464|0.3733275607763634|2.821945854576768|-0.3526390410976049|1|0|False|1|1
37179|3-(piperidin-1-ylmethyl)-1,2,3,9-tetrahydrocarbazol-4-one|O=C1c2c([nH]c3ccccc23)CCC1CN1CCCCC1|21|282.387|3.398900000000002|36.1|2|1|0.5|2|4|2|21|2|0.9161289438887728|0.3799910031064821|2.812160090855251|-0.3524147763310046|1|0|False|1|1
37180|3-(morpholin-4-ylmethyl)-1,2,3,9-tetrahydrocarbazol-4-one|O=C1c2c([nH]c3ccccc23)CCC1CN1CCOCC1|21|284.35900000000004|2.2452000000000005|45.33|3|1|0.4705882352941176|2|4|2|21|2|0.9196834652607708|0.4898175098987413|2.8852923489197675|-0.5750854980298096|1|0|False|1|1
37181|3-[(3-methylpiperidin-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one|CC1CCCN(CC2CCc3[nH]c4ccccc4c3C2=O)C1|22|296.4140000000001|3.6449000000000025|36.1|2|1|0.5263157894736842|2|4|2|22|4|0.9180883930863112|0.3862076840241432|3.181373940644751|-0.3488651077922318|1|0|False|1|1
37184|9-benzoyl-6-methoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid|COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CCC(C(=O)O)C1|26|349.3860000000002|3.5279000000000016|68.53|4|1|0.238095238095238|3|4|3|26|2|0.785357558261295|0.7935782096299084|2.709160626911085|-0.2520004269653693|1|0|False|1|1
37188|N-(diaminomethylideneamino)-3-hydroxy-4,5-dimethoxybenzamide|COc1cc(C(=O)NN=C(N)N)cc(O)c1OC|18|254.246|-0.6723999999999994|132.19|5|4|0.2|4|1|1|18|0|0.3197509832549424|0.3048074957139712|2.2973365798380687|-0.0419939141754665|0|0|False|1|1
37189|diaminomethylidene-[(3,4-dimethoxy-5-phenylmethoxybenzoyl)amino]azanium;sulfate|COc1cc(C(=O)N[NH+]=C(N)N)cc(OCc2ccccc2)c1OC|25|345.3790000000001|-0.7183999999999979|122.8|4|4|0.1764705882352941|7|2|2|25|0|0.298405289178109|0.4824176889529549|2.6760371702425765|-0.3376853434196559|0|0|False|1|1
37190|N-(diaminomethylideneamino)-3,4-dimethoxy-5-phenylmethoxybenzamide|COc1cc(C(=O)NN=C(N)N)cc(OCc2ccccc2)c1OC|25|344.37100000000004|1.2010000000000007|121.19|5|3|0.1764705882352941|7|2|2|25|0|0.3941409740276779|0.6735306428987038|2.0446189284843346|-0.631260331886936|1|0|False|1|1
37193|1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylic acid;chloride|N#CC(CC[NH+]1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1|32|425.5520000000002|3.5876800000000024|65.53|2|2|0.2857142857142857|7|4|3|32|0|0.6080671996291328|0.646827756306575|3.3054788639840265|-0.1077277125138593|1|0|False|1|1
37195|1,2-oxazolidin-2-yl-(3,4,5-trimethoxyphenyl)methanethione|COc1cc(C(=S)N2CCCO2)cc(OC)c1OC|19|283.349|2.0252|40.16|5|0|0.4615384615384615|4|2|1|19|0|0.787460709240294|0.3846710779276941|2.638966505208116|-0.4773753865990052|1|0|False|1|1
37199|N-(4-phenyl-1,3-oxazol-2-yl)acetamide|CC(=O)Nc1nc(-c2ccccc2)co1|15|202.213|2.3|55.13|3|1|0.0909090909090909|2|2|2|15|0|0.8124124703525754|0.4713616803660121|2.108983923812861|-0.9499851321725402|1|0|False|1|1
37200|N-(4,5-diphenyl-1,3-oxazol-2-yl)acetamide|CC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1|21|278.31100000000004|3.9670000000000014|55.13|3|1|0.0588235294117647|3|3|3|21|0|0.7883699510043439|0.613692454516007|1.9802532042909355|-0.7163741170210857|1|0|False|1|1
37201|N-acetyl-N-(4,5-diphenyl-1,3-oxazol-2-yl)acetamide|CC(=O)N(C(C)=O)c1nc(-c2ccccc2)c(-c2ccccc2)o1|24|320.34800000000007|3.908000000000003|63.41|4|0|0.1052631578947368|3|3|3|24|0|0.7337904187196133|0.6415243228464802|2.3488529397366253|-0.3572553450205749|1|0|False|1|1
37203|N-(5,6-dimethoxy-1H-benzimidazol-2-yl)acetamide|COc1cc2nc(NC(C)=O)[nH]c2cc1OC|17|235.243|1.5385|76.24|4|2|0.2727272727272727|3|2|2|17|0|0.8455762183219122|0.6377407160589228|2.0740574165377748|-0.7645385339690881|1|0|False|1|1
37204|N-(5,6-dimethyl-1H-benzimidazol-2-yl)acetamide|CC(=O)Nc1nc2cc(C)c(C)cc2[nH]1|15|203.245|2.13814|57.78|2|2|0.2727272727272727|1|2|2|15|0|0.7455639587284557|0.3660141832192525|2.155961261393035|-1.2223625582947866|1|0|False|1|1
37208|N-(2,2-dichloro-1-hydroxyethyl)benzamide|O=C(NC(O)C(Cl)Cl)c1ccccc1|14|234.082|1.5384999999999998|49.33|2|2|0.2222222222222222|3|1|1|14|2|0.615153634866543|0.2959001980093953|2.6101508630892294|-0.2807392044597857|1|0|False|1|1
37212|3-(furo[2,3-g][1,4]benzodioxine-7-carbonyloxy)propyl-dimethylazanium;chloride|C[NH+](C)CCCOC(=O)c1cc2cc3c(cc2o1)OC=CO3|22|304.32200000000006|1.3666000000000005|62.34|5|1|0.3125|5|3|2|22|0|0.6675128870610346|0.7437582781183274|3.820248631912032|0.3262013944493818|1|0|False|1|1
37214|dimethyl-[2-(8-methylfuro[2,3-g][1,4]benzodioxine-7-carbonyl)oxyethyl]azanium;chloride|Cc1c(C(=O)OCC[NH+](C)C)oc2cc3c(cc12)OC=CO3|22|304.322|1.2849199999999998|62.34|5|1|0.3125|4|3|2|22|0|0.8623949404698982|0.7245336577304368|3.839353382000653|0.1733570312310955|1|0|False|1|1
37218|dimethyl-[3-(8-methylfuro[2,3-g][1,4]benzodioxine-7-carbonyl)oxypropyl]azanium;chloride|Cc1c(C(=O)OCCC[NH+](C)C)oc2cc3c(cc12)OC=CO3|23|318.34900000000005|1.6750199999999995|62.34|5|1|0.3529411764705882|5|3|2|23|0|0.6711345738784441|0.759222382892955|3.791762731553716|0.184791560314526|1|0|False|1|1
37222|2-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyethyl-dimethylazanium;chloride|COc1ccc2c(C)c(C(=O)OCC[NH+](C)C)oc2c1|20|278.328|1.05112|53.11|4|1|0.4|5|2|2|20|0|0.8307251940439648|0.671211298656219|3.112937333852977|-0.2947012273325949|1|0|False|1|1
37224|2-(5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1oc2cc(OC)c(Br)cc2c1C|23|385.2780000000001|2.593820000000001|53.11|4|1|0.4705882352941176|7|2|2|23|0|0.7449450510398452|0.7684439111402366|3.4444914213254822|-0.2721269824237695|1|0|False|1|1
37226|2-(furo[2,3-g][1,4]benzodioxine-7-carbonyloxy)ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)c1cc2cc3c(cc2o1)OC=CO3|21|290.295|0.9765000000000004|62.34|5|1|0.2666666666666666|4|3|2|21|0|0.8504306686872916|0.7090479987668974|3.873567466586017|0.3209561656064953|1|0|False|1|1
37228|diethyl-[2-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1oc2cc(OC)ccc2c1C|22|306.38200000000006|1.83132|53.11|4|1|0.4705882352941176|7|2|2|22|0|0.7930669711218188|0.7068660687186347|3.2600091075020154|-0.3633285060279954|1|0|False|1|1
37230|2-(5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyethyl-dimethylazanium;chloride|COc1cc2oc(C(=O)OCC[NH+](C)C)c(C)c2cc1Br|21|357.224|1.81362|53.11|4|1|0.4|5|2|2|21|0|0.829824579662844|0.7377634954718721|3.316331069824882|-0.1980818099896523|1|0|False|1|1
37232|2-(5,7-dibromo-6-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1oc2c(Br)c(OC)c(Br)cc2c1C|24|464.17400000000015|3.356320000000002|53.11|4|1|0.4705882352941176|7|2|2|24|0|0.639417779112763|0.8053707925877196|3.722104046593569|-0.0203113067074958|1|0|False|1|1
37234|diethyl-[2-(furo[2,3-g][1,4]benzodioxine-7-carbonyloxy)ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1cc2cc3c(cc2o1)OC=CO3|23|318.34900000000005|1.7567000000000004|62.34|5|1|0.3529411764705882|6|3|2|23|0|0.8224190341751895|0.7667553353432353|3.947843968778029|0.2017772561640174|1|0|False|1|1
37247|1,3,5-trichloro-2-phenylbenzene|Clc1cc(Cl)c(-c2ccccc2)c(Cl)c1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.659146305617103|-0.6198343843142733|0|0|False|1|1
37248|1,4-dichloro-2-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2cc(Cl)ccc2Cl)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.6830812474279142|-0.7141448296968187|0|0|False|1|1
37249|1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2cc(Cl)cc(Cl)c2Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.0836928097499463|-0.5874424398301166|0|0|False|1|1
37250|1,2,3,4-tetrachloro-5-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1|18|360.88200000000006|7.274|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599206|0.2753353732538373|2.183997156761146|-0.8031051292446834|0|0|False|1|1
37251|1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenyl)benzene|Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl|20|429.77200000000016|8.580799999999998|0.0|0|0|0.0|1|2|2|20|0|0.3143277454606898|0.2806248553675476|2.3871520768066343|-0.271688278749565|0|0|False|1|1
37252|2-[6-[2-(diethylazaniumyl)ethoxy]-9,10-dioxoanthracen-2-yl]oxyethyl-diethylazanium;dichloride|CC[NH+](CC)CCOc1ccc2c(c1)C(=O)c1ccc(OCC[NH+](CC)CC)cc1C2=O|32|440.58400000000034|1.0690000000000026|61.48|4|2|0.4615384615384615|12|3|2|32|0|0.4423989886924409|0.5989171132581764|3.879981874331998|0.0313232797588812|1|0|True|1|1
37253|2,6-bis[2-(diethylamino)ethoxy]anthracene-9,10-dione|CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(OCCN(CC)CC)cc1C2=O|32|438.5680000000003|3.903200000000004|59.08|6|0|0.4615384615384615|12|3|2|32|0|0.4274453849210049|0.4929821037726599|2.3906680281781494|-0.362719055608931|1|0|True|1|1
37266|6-benzyl-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione|O=C1C2=C(SCCS2)C(=O)N1Cc1ccccc1|18|277.37|2.247|37.38|4|0|0.2307692307692307|2|3|1|18|0|0.777059719535751|0.3188824057926812|2.4698228224416194|-1.0060909173625552|1|0|False|1|1
37269|6,8-dihydroxy-3-[(6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one|CC1CCCC(CC2Cc3cc(O)cc(O)c3C(=O)O2)O1|21|292.3310000000001|2.527000000000001|75.99000000000001|5|2|0.5625|2|3|1|21|6|0.8191627778294513|0.4679161429583515|3.7730972198980055|2.038913104613865|1|0|False|1|1
37278|3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoic acid|O=CNC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O|21|333.21500000000003|1.7123|69.64|3|2|0.4285714285714285|10|1|1|21|2|0.5052198675544118|0.3594263150085045|2.960964197982827|-0.1988064611657332|1|0|True|1|1
37279|hydroxy-dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium;2-hydroxy-2-oxoacetate|C[N+](C)(O)CCOC1c2ccccc2CCc2ccccc21|22|298.406|3.3568000000000016|29.46|2|1|0.3684210526315789|4|3|2|22|0|0.6926250641148611|0.4186730179233002|2.667543137406538|0.5320233752768225|1|0|False|1|1
37280|hydroxy-dimethyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium|C[N+](C)(O)CCOC1c2ccccc2CCc2ccccc21|22|298.406|3.3568000000000016|29.46|2|1|0.3684210526315789|4|3|2|22|0|0.6926250641148611|0.4186730179233002|2.667543137406538|0.5320233752768225|1|0|False|1|1
37286|2-[2-(4-chlorophenyl)sulfanylacetyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)CSc1ccc(Cl)cc1|19|302.847|1.9000000000000004|30.74|3|1|0.5|8|1|1|19|0|0.5876522374562021|0.3619328026429678|3.273841396354705|-1.0426786376907895|1|0|False|1|1
37288|3,4-dichloro-2,6-dimethoxyphenol|COc1cc(Cl)c(Cl)c(OC)c1O|13|223.055|2.716200000000001|38.69|3|1|0.25|2|1|1|13|0|0.837043393218828|0.3131037083291762|2.2297297952576933|0.3221665495964154|1|0|False|1|1
37290|2-benzhydryloxyethyl-hydroxy-dimethylazanium;2-hydroxy-2-oxoacetate|C[N+](C)(O)CCOC(c1ccccc1)c1ccccc1|20|272.36800000000005|3.2582000000000013|29.46|2|1|0.2941176470588235|6|2|2|20|0|0.6458428568511884|0.42045990899457|2.34184454033071|0.257017578784755|1|0|False|1|1
37291|2-benzhydryloxyethyl-hydroxy-dimethylazanium|C[N+](C)(O)CCOC(c1ccccc1)c1ccccc1|20|272.36800000000005|3.2582000000000013|29.46|2|1|0.2941176470588235|6|2|2|20|0|0.6458428568511884|0.42045990899457|2.34184454033071|0.257017578784755|1|0|False|1|1
37293|hydroxy-dimethyl-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]azanium|Cc1ccc(C(OCC[N+](C)(C)O)c2ccccc2)cc1|21|286.39500000000004|3.566620000000002|29.46|2|1|0.3333333333333333|6|2|2|21|2|0.6496190175229677|0.4275766069287514|2.808673418861307|0.0404248489890524|1|0|False|1|1
37294|2-[bis(2,6-dimethylphenyl)methoxy]ethyl-hydroxy-dimethylazanium;chloride|Cc1cccc(C)c1C(OCC[N+](C)(C)O)c1c(C)cccc1C|24|328.47600000000006|4.491880000000004|29.46|2|1|0.4285714285714285|6|2|2|24|0|0.6251200540159876|0.4478860782392625|2.8342375377178293|0.2882701216503375|1|0|False|1|1
37295|2-[bis(2,6-dimethylphenyl)methoxy]ethyl-hydroxy-dimethylazanium|Cc1cccc(C)c1C(OCC[N+](C)(C)O)c1c(C)cccc1C|24|328.47600000000006|4.491880000000004|29.46|2|1|0.4285714285714285|6|2|2|24|0|0.6251200540159876|0.4478860782392625|2.8342375377178293|0.2882701216503375|1|0|False|1|1
37299|[2-(1-acetylindol-3-yl)-2-benzylsulfanylethyl]azanium;chloride|CC(=O)n1cc(C(C[NH3+])SCc2ccccc2)c2ccccc21|23|325.45700000000005|3.517800000000002|49.64|3|1|0.2105263157894736|5|3|3|23|2|0.7801143565015632|0.6787842748639412|3.2627337529841016|-0.6018589072080434|1|0|False|1|1
37300|1-[3-(2-amino-1-benzylsulfanylethyl)indol-1-yl]ethanone|CC(=O)n1cc(C(CN)SCc2ccccc2)c2ccccc21|23|324.44900000000007|4.234600000000003|48.02|4|1|0.2105263157894736|5|3|3|23|2|0.7636209593400471|0.7826962447392621|2.855348438298787|-0.5536849310037172|1|0|False|1|1
37302|butyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium;chloride|CCCC[NH+](C)CC(=O)Nc1c(C)cccc1C|18|249.378|1.5567400000000005|33.54|1|2|0.5333333333333333|6|1|1|18|2|0.7879184776788017|0.2480466260117775|3.584787256722892|-0.7259950486528777|1|0|False|1|1
37303|2-[butyl(methyl)amino]-N-(2,6-dimethylphenyl)acetamide|CCCCN(C)CC(=O)Nc1c(C)cccc1C|18|248.37|2.973840000000001|32.34|2|1|0.5333333333333333|6|1|1|18|0|0.8391106791093165|0.2960909466214409|1.8161482360390089|-1.7650926325968228|1|0|False|1|1
37304|[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-pentylazanium;chloride|CCCCC[NH+](C)CC(=O)Nc1c(C)cccc1C|19|263.40500000000003|1.94684|33.54|1|2|0.5625|7|1|1|19|2|0.72437341824762|0.2530414317572818|3.528255564739734|-0.6409818970357788|1|0|False|1|1
37305|N-(2,6-dimethylphenyl)-2-[methyl(pentyl)amino]acetamide|CCCCCN(C)CC(=O)Nc1c(C)cccc1C|19|262.39700000000005|3.3639400000000013|32.34|2|1|0.5625|7|1|1|19|0|0.7641494017679991|0.3007564452572282|1.836624091453512|-1.5129617397341475|1|0|False|1|1
37306|[2-(2,6-dimethylanilino)-2-oxoethyl]-hexyl-methylazanium;chloride|CCCCCC[NH+](C)CC(=O)Nc1c(C)cccc1C|20|277.432|2.33694|33.54|1|2|0.5882352941176471|8|1|1|20|2|0.702652634383635|0.249807819213398|3.4803802649121955|-0.55561206790799|1|0|False|1|1
37307|N-(2,6-dimethylphenyl)-2-[hexyl(methyl)amino]acetamide|CCCCCCN(C)CC(=O)Nc1c(C)cccc1C|20|276.42400000000004|3.7540400000000025|32.34|2|1|0.5882352941176471|8|1|1|20|0|0.7333221062558452|0.295753393941126|1.858284466720109|-1.3839929184714403|1|0|False|1|1
37308|[2-(2,6-dimethylanilino)-2-oxoethyl]-heptyl-methylazanium;chloride|CCCCCCC[NH+](C)CC(=O)Nc1c(C)cccc1C|21|291.459|2.727040000000001|33.54|1|2|0.6111111111111112|9|1|1|21|2|0.6739788227384993|0.2264436467884647|3.4406809088581607|-0.5291543503885618|1|0|False|1|1
37309|N-(2,6-dimethylphenyl)-2-[heptyl(methyl)amino]acetamide|CCCCCCCN(C)CC(=O)Nc1c(C)cccc1C|21|290.451|4.144140000000003|32.34|2|1|0.6111111111111112|9|1|1|21|0|0.6930895820378552|0.267209152896989|1.880927440060816|-1.318088493782324|1|0|False|1|1
37311|6-(cyclopropylmethyl)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|COc1cc2c3c(c1OC)-c1ccccc1CC3N(CC1CC1)CC2|25|335.44700000000023|4.236100000000003|21.700000000000003|3|0|0.4545454545454545|4|5|2|25|2|0.834211337924316|0.4184249087777247|2.9043043070960017|0.6964371410202043|1|0|False|1|1
37319|1,2-bis(fluoren-9-ylideneamino)guanidine|NC(=NN=C1c2ccccc2-c2ccccc21)NN=C1c2ccccc2-c2ccccc21|32|413.48400000000015|4.756700000000003|75.13|3|2|0.0|2|6|4|32|0|0.2440357470968116|0.6017650526720766|2.4750784416185567|-0.4617006172631749|1|1|False|1|1
37320|N-[4-(4-acetamido-3-chlorophenyl)-2-chlorophenyl]acetamide|CC(=O)Nc1ccc(-c2ccc(NC(C)=O)c(Cl)c2)cc1Cl|22|337.206|4.577200000000002|58.2|2|2|0.125|3|2|2|22|0|0.8614015433504482|0.496333962658551|1.860267972571373|-0.8986221784360364|1|0|False|1|1
37321|[1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-tritylsulfanylpropan-2-yl]azanium;chloride|COC(=O)C(NC(=O)C([NH3+])CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C|34|477.65000000000015|3.636000000000005|83.03999999999999|4|2|0.2857142857142857|10|3|3|34|4|0.3450357508246403|0.7246946630586337|3.4352331181887035|-0.2589948367524381|1|0|False|1|1
37323|(2R)-2-amino-3-[1,3-benzodioxol-5-yl(diphenyl)methyl]sulfanylpropanoic acid|NC(CSC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)OCO2)C(=O)O|29|407.4910000000002|3.8523000000000014|81.78|5|2|0.1739130434782608|7|4|3|29|2|0.5791515324612826|0.953723608587309|2.8705223880449786|-0.0157290022958585|1|0|False|1|1
37327|3-benzyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one|Cc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3|22|310.42200000000014|3.693520000000002|34.89|4|0|0.3333333333333333|2|4|3|22|0|0.7232814902126135|0.5100226725730757|2.084428405263681|-2.1581588534407223|1|0|False|1|1
37328|2-methyl-3-naphthalen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one|Cc1nc2sc3c(c2c(=O)n1-c1ccc2ccccc2c1)CCCC3|25|346.4550000000002|4.787620000000003|34.89|4|0|0.238095238095238|1|5|4|25|0|0.4966736143236447|0.4372612957255811|2.227956610254619|-1.9639821265445363|1|0|False|1|1
37329|2,2,2-trifluoro-N-(4-fluorophenyl)acetamide|O=C(Nc1ccc(F)cc1)C(F)(F)F|14|207.12599999999995|2.3265|29.1|1|1|0.125|1|1|1|14|0|0.7032313804790368|0.1814026819740179|1.7013404609520126|-1.7831611516155006|1|0|False|1|1
37331|3-hydroxy-4-naphthalen-1-yloxybutanimidamide|N=C(N)CC(O)COc1cccc2ccccc12|18|244.294|1.90557|79.33000000000001|3|3|0.2142857142857142|5|2|2|18|2|0.5549068740729458|0.5457208566311178|2.575075962974621|-0.0642398895956983|1|0|False|1|1
37333|N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide|NC(CC(O)COc1cccc2ccccc12)=NO|19|260.293|1.7159999999999995|88.07000000000001|4|3|0.2142857142857142|5|2|2|19|2|0.330369929021156|0.63826673039631|2.639531501623363|-0.3120100069185036|1|0|False|1|1
37334|(3-hydroxy-4-naphthalen-1-yloxybutanimidoyl)-dimethylazanium;chloride|C[NH+](C)C(=N)CC(O)COc1cccc2ccccc12|20|273.356|1.09137|57.75|3|3|0.3125|5|2|2|20|2|0.5640622622385295|0.5374820445047332|3.421746613563544|-0.0231932938840934|1|0|False|1|1
37335|3-hydroxy-N,N-dimethyl-4-naphthalen-1-yloxybutanimidamide|CN(C)C(=N)CC(O)COc1cccc2ccccc12|20|272.348|2.50847|56.55000000000001|3|2|0.3125|5|2|2|20|2|0.6492776816599937|0.6047008983446858|2.7944589762009056|-0.1513158140884934|1|0|False|1|1
37336|2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid|O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O|28|388.4200000000001|1.5712000000000006|121.54|6|4|0.3|11|2|2|28|0|0.4576781412945576|0.3806643087075006|2.365564941112366|-0.3604052015451214|1|0|True|1|1
37338|3-(3,8-diamino-5-phenylphenanthridin-5-ium-6-yl)propyl-diethyl-methylazanium|CC[N+](C)(CC)CCCc1c2cc(N)ccc2c2ccc(N)cc2[n+]1-c1ccccc1|31|414.5970000000001|4.853100000000003|55.92|2|2|0.2962962962962963|7|4|4|31|0|0.1964853846094773|0.5554770568849332|3.220880102203796|0.0758910871060709|1|1|False|1|1
37339|N-(4-chlorophenyl)-N-hydroxy-3-methylbenzamide|Cc1cccc(C(=O)N(O)c2ccc(Cl)cc2)c1|18|261.708|3.684420000000002|40.540000000000006|2|1|0.0714285714285714|2|2|2|18|0|0.6616606735092929|0.3830696663651264|1.956299118299608|-1.3161664632979888|1|0|False|1|1
37340|3-chloro-N-(4-chlorophenyl)-N-hydroxybenzamide|O=C(c1cccc(Cl)c1)N(O)c1ccc(Cl)cc1|18|282.12600000000003|4.029400000000002|40.540000000000006|2|1|0.0|2|2|2|18|0|0.666971335010807|0.3918742144365288|1.978956964453454|-1.228959802827|1|0|False|1|1
37341|N-(4-chlorophenyl)-N-hydroxy-3-nitrobenzamide|O=C(c1cccc([N+](=O)[O-])c1)N(O)c1ccc(Cl)cc1|20|292.678|3.284200000000001|83.67999999999999|4|1|0.0|3|2|2|20|0|0.5343184560429356|0.6819434589894839|2.1053854457410868|-1.54610524163505|1|0|False|1|1
37346|2-amino-7-bromocyclohepta-2,4,6-trien-1-one|Nc1ccccc(Br)c1=O|10|200.035|1.3915|43.09|2|1|0.0|0|1|1|10|0|0.6870525594245824|0.2246561582876955|2.1242847512908973|-0.29347730048362|1|0|False|1|1
37347|5-amino-3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one|Nc1ccc(=O)c(O)c(Br)c1|11|216.034|1.0971|63.32000000000001|3|2|0.0|0|1|1|11|0|0.6818660006550826|0.3072617097164654|2.368463466270704|0.3195399818839364|1|0|False|1|1
37349|2-[(14-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)oxy]-N,N-dimethylethanamine|CN(C)CCOC1c2cc(Cl)ccc2CCc2ncccc21|22|316.832|3.5012000000000025|25.36|3|0|0.3888888888888889|4|3|2|22|2|0.8629568058611645|0.4238839737238692|3.0490813731610604|-0.6897623578857682|1|0|False|1|1
37350|14-chloro-2-(4-methylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene|CN1CCN(C2c3cc(Cl)ccc3CCc3ncccc32)CC1|23|327.8590000000001|3.1704000000000017|19.37|3|0|0.4210526315789473|1|4|2|23|2|0.8017184136702157|0.3300066328005537|2.8408120746624235|-0.9490250615266046|1|0|False|1|1
37351|1-(14-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)-3-methylurea|CNC(=O)N=c1c2cc(Cl)ccc2ccc2ncccc12|21|297.74500000000006|3.281500000000001|54.35|2|1|0.0625|0|3|3|21|0|0.6921009394629584|0.4199670791475989|2.568341312739861|-1.0026948619883478|1|0|False|1|1
37352|14-methoxy-2-(4-methylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene|COc1ccc2c(c1)C(N1CCN(C)CC1)c1cccnc1CC2|24|323.44000000000005|2.5256000000000007|28.6|4|0|0.45|2|4|2|24|2|0.8490467457177011|0.4444101811436786|2.812129940843443|-0.5942897401069126|1|0|False|1|1
37353|3-chloro-4-piperidin-1-ylchromen-2-one|O=c1oc2ccccc2c(N2CCCCC2)c1Cl|18|263.72399999999993|3.436700000000002|33.45|3|0|0.3571428571428571|1|3|2|18|0|0.7392829796468515|0.3495760842054572|2.2292991538025646|-0.5601819462116835|1|0|False|1|1
37355|N,N-dimethyl-2-(2-methylidene-4-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)ethanamine|C=C1c2ccccc2CCc2cccc(CCN(C)C)c21|21|277.411|3.9508000000000014|3.24|1|0|0.3|3|3|2|21|0|0.8208300208553126|0.3317051791358592|2.4020836204321707|0.3412492028132715|1|0|False|1|1
37356|N,N-dimethyl-3-(2-methylidene-4-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propan-1-amine|C=C1c2ccccc2CCc2cccc(CCCN(C)C)c21|22|291.438|4.340900000000003|3.24|1|0|0.3333333333333333|4|3|2|22|0|0.8096647593454804|0.3552935071450822|2.400846434109836|0.1849279567250772|1|0|False|1|1
37357|N-methyl-1-(2-methylidene-4-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methanamine|C=C1c2ccccc2CCc2cccc(CNC)c21|19|249.357|3.5661000000000014|12.03|1|1|0.2222222222222222|2|3|2|19|0|0.8577200962282701|0.2391526857886239|2.392457894573468|0.4171018735196158|1|0|False|1|1
37358|2-(2-methylidene-4-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)ethanamine|C=C1c2ccccc2CCc2cccc(CCN)c21|19|249.357|3.347900000000001|26.02|1|1|0.2222222222222222|2|3|2|19|0|0.8675454612215246|0.2826447840610166|2.394340971496547|0.6594588734918947|1|0|False|1|1
37359|N,N-dimethyl-3-(2-methyl-4-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propan-1-amine|CC1c2ccccc2CCc2cccc(CCCN(C)C)c21|22|293.454|4.431200000000003|3.24|1|0|0.4285714285714285|4|3|2|22|2|0.8057424887805373|0.3561025959176294|2.74437148305117|-0.1555599351496954|1|0|False|1|1
37363|2-(3-chloro-4-prop-2-ynoxyphenyl)-N-hydroxyacetamide|C#CCOc1ccc(CC(=O)NO)cc1Cl|16|239.658|1.3999|58.56|3|2|0.1818181818181818|4|1|1|16|0|0.4744373642312617|0.3989031288282297|2.311015258565117|-1.3528515985296623|1|0|False|1|1
37366|3-(1,3-dithiolan-2-yl)-1H-indole|c1ccc2c(C3SCCS3)c[nH]c2c1|14|221.35|3.6465000000000014|15.79|2|1|0.2727272727272727|1|3|2|14|0|0.7907719435633602|0.2752875244904459|2.5773432230547755|-0.4966244047898642|1|0|False|1|1
37368|7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;hydrochloride|CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|27|387.88600000000014|4.004900000000003|35.91|3|0|0.3333333333333333|6|3|2|27|0|0.7505075074463576|0.5089079985202343|2.4257919537408554|-1.2446006651940666|1|0|False|1|1
37369|3-naphthalen-1-yloxypropane-1,2-diol|OCC(O)COc1cccc2ccccc12|16|218.25200000000004|1.5718|49.69|3|2|0.2307692307692307|4|2|2|16|2|0.818608967416773|0.5329191483770603|2.1660471984416034|0.0492769734969956|1|0|False|1|1
37370|1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(Cc1cccc(F)c1)[NH2+]CC2|22|302.3690000000001|2.2462|35.07|2|1|0.3333333333333333|4|3|2|22|2|0.9399236823190408|0.4342900066358723|3.453450603930291|-0.2700073490703454|1|0|False|1|1
37371|1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline|COc1cc2c(cc1OC)C(Cc1cccc(F)c1)NCC2|22|301.36100000000005|3.272400000000001|30.49|3|1|0.3333333333333333|4|3|2|22|2|0.9399187072345384|0.5187589157626631|2.5915121423918297|0.2472555890197454|1|0|False|1|1
37372|1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(Cc1ccccc1F)[NH2+]CC2|22|302.3690000000001|2.2462|35.07|2|1|0.3333333333333333|4|3|2|22|2|0.9399236823190408|0.4342900066358723|3.4558044500841376|-0.3064328954497272|1|0|False|1|1
37373|1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline|COc1cc2c(cc1OC)C(Cc1ccccc1F)NCC2|22|301.36100000000005|3.272400000000001|30.49|3|1|0.3333333333333333|4|3|2|22|2|0.9399187072345384|0.5187589157626631|2.603153900633588|0.1882449510521817|1|0|False|1|1
37374|1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(Cc1ccc(F)cc1)=[NH+]CC2|22|300.353|1.5114|32.43|2|1|0.2777777777777778|4|3|2|22|0|0.9282046364393908|0.4199035167658486|2.9626837967471964|-0.1826548139550272|1|0|False|1|1
37375|1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1cc2c(cc1OC)C(Cc1ccc(F)cc1)=NCC2|22|299.345|3.4308000000000023|30.82|3|0|0.2777777777777778|4|3|2|22|0|0.8657210879862637|0.4355739144185259|2.251688192351592|-0.023145726608209|1|0|False|1|1
37376|1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(Cc1cccc(F)c1)=[NH+]CC2|22|300.353|1.5114|32.43|2|1|0.2777777777777778|4|3|2|22|0|0.9282046364393908|0.4199035167658486|3.021664016527416|-0.3434357852340272|1|0|False|1|1
37377|1-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1cc2c(cc1OC)C(Cc1cccc(F)c1)=NCC2|22|299.345|3.4308000000000023|30.82|3|0|0.2777777777777778|4|3|2|22|0|0.8657210879862637|0.4355739144185259|2.310668412131813|-0.183926697887209|1|0|False|1|1
37379|N-[(9-methylcarbazol-3-yl)methylideneamino]aniline|Cn1c2ccccc2c2cc(C=NNc3ccccc3)ccc21|23|299.37700000000007|4.7775000000000025|29.32|3|1|0.05|3|4|4|23|0|0.4280307263032276|0.4758374659836158|1.9912397729738345|-0.984523918036552|1|0|False|1|1
37383|2-oxo-3,3-diphenyl-1H-indole-7-carboxylic acid|O=C(O)c1cccc2c1NC(=O)C2(c1ccccc1)c1ccccc1|25|329.355|3.671300000000002|66.4|2|2|0.0476190476190476|3|4|3|25|0|0.7702945766775203|0.5524148710588852|2.219797390022796|0.040817896345908|1|0|False|1|1
37384|N-[4-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]phenyl]acetamide|CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1|27|372.421|3.0778000000000016|85.89000000000001|5|2|0.3|10|2|2|27|0|0.6261713357547259|0.6442133299016285|1.846594892906952|-0.8141412697296221|1|0|False|1|1
37385|10-methylacridin-10-ium-9-amine;iodide|C[n+]1c2ccccc2c(N)c2ccccc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.4469417265024487|0.2725691393222961|2.298465197756359|0.0854760178179125|1|0|True|1|1
37386|4-benzyl-3-(butylamino)-5-sulfamoylbenzoic acid|CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Cc1ccccc1|25|362.4510000000001|2.8350000000000017|109.48999999999998|4|3|0.2777777777777778|8|2|2|25|0|0.6256354085522214|0.6731729108062693|2.204795048885673|-0.8855840660952918|1|0|False|1|1
37392|3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;hydrochloride|CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12|33|500.4320000000001|8.644300000000001|23.47|2|1|0.4615384615384615|10|3|3|33|2|0.2817693045006755|0.3752381159732478|3.1142029497916965|-0.7284187996388213|0|0|False|1|1
37393|3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol|CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12|33|500.4320000000001|8.644300000000001|23.47|2|1|0.4615384615384615|10|3|3|33|2|0.2817693045006755|0.3752381159732478|3.1142029497916965|-0.7284187996388213|0|0|False|1|1
37394|3-(2-chloroethylsulfanyl)propyl-(2-methoxyacridin-9-yl)azanium;chloride|COc1ccc2nc3ccccc3c([NH2+]CCCSCCCl)c2c1|24|361.91800000000006|3.9536000000000016|38.73|3|1|0.3157894736842105|8|3|3|24|0|0.3748097434310344|0.6422827971975479|3.174040716077931|-0.5774395047132334|1|0|True|1|1
37395|N-[3-(2-chloroethylsulfanyl)propyl]-2-methoxyacridin-9-amine|COc1ccc2nc3ccccc3c(NCCCSCCCl)c2c1|24|360.91000000000014|5.170600000000004|34.15|4|1|0.3157894736842105|8|3|3|24|0|0.3411207156984356|0.7224530782773898|2.3164910457482613|-0.861247010121233|0|0|True|1|1
37405|5-benzyl-5-ethyl-1,3-diazinane-2,4,6-trione|CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O|18|246.266|0.9914999999999998|75.27000000000001|3|2|0.3076923076923077|3|2|1|18|0|0.7808829497103655|0.3889141549034682|2.3400563490688384|-0.0707484004369888|1|0|False|1|1
37406|4-ethoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline|CCOc1ccc(NC(c2ccc(OCC)cc2)C(Cl)(Cl)Cl)cc1|24|388.722|6.007400000000004|30.49|3|1|0.3333333333333333|7|2|2|24|2|0.5893319824660246|0.5805623797063633|2.611474106826714|-0.8358074869563707|0|0|True|1|1
37409|3-(4-methoxyphenyl)-5-nitro-2-phenyl-1-benzothiophene|COc1ccc(-c2c(-c3ccccc3)sc3ccc([N+](=O)[O-])cc23)cc1|26|361.42200000000014|6.152100000000004|52.370000000000005|4|0|0.0476190476190476|4|4|4|26|0|0.3233581283570034|0.5987503008336573|2.070742720232891|-1.0625981838448306|0|0|False|1|1
37410|1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(Cc1ccc(F)cc1)[NH2+]CC2|22|302.3690000000001|2.2462|35.07|2|1|0.3333333333333333|4|3|2|22|2|0.9399236823190408|0.4342900066358723|3.3902571973368847|-0.1134613686606181|1|0|False|1|1
37411|1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline|COc1cc2c(cc1OC)C(Cc1ccc(F)cc1)NCC2|22|301.36100000000005|3.272400000000001|30.49|3|1|0.3333333333333333|4|3|2|22|2|0.9399187072345384|0.5187589157626631|2.528318735798424|0.4038015694294726|1|0|False|1|1
37412|1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-1-ium-2-yl)ethanethione;bromide|S=C(CC1=NCC[NH2+]1)c1ccc(Cl)cc1|15|239.75100000000003|1.4236|28.97|2|1|0.2727272727272727|3|2|1|15|0|0.6275621741611013|0.2565214581325629|3.807942421129498|-0.7388191864668734|1|0|True|1|1
37413|1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione|S=C(CC1=NCCN1)c1ccc(Cl)cc1|15|238.743|2.4498000000000006|24.39|3|1|0.2727272727272727|3|2|1|15|0|0.646345649701787|0.3069181834739973|2.753937769966708|-0.7657305419156732|1|0|True|1|1
37414|N-methyl-3-(2-methylidene-4-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propan-1-amine|C=C1c2ccccc2CCc2cccc(CCCNC)c21|21|277.411|3.998700000000002|12.03|1|1|0.3|4|3|2|21|0|0.8329965945667634|0.2811131336595325|2.425461527115649|0.5600769924232714|1|0|False|1|1
37418|1,3-bis(dibromomethyl)benzene|BrC(Br)c1cccc(C(Br)Br)c1|12|421.752|5.263400000000002|0.0|0|0|0.25|2|1|1|12|0|0.5711879632740557|0.2224254287880827|3.0286213691001453|-0.0500967798563416|0|0|False|1|1
37419|N-[ethoxy-(5-methyl-2-nitrophenoxy)phosphinothioyl]butan-2-amine|CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+](=O)[O-]|21|332.3620000000001|3.931120000000004|73.63|5|1|0.5384615384615384|8|1|1|21|4|0.4415857633580661|0.551222063503138|3.620181291802252|-0.9084721203964288|1|0|False|1|1
37426|10-ethyl-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine|CC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21|22|294.422|3.432400000000002|10.36|2|0|0.3157894736842105|3|3|3|22|0|0.5409834528417017|0.2886000722861319|2.716620204601636|-0.3605398595083817|1|0|True|1|1
37427|3-N,3-N,6-N,6-N-tetramethyl-10-propylacridin-10-ium-3,6-diamine|CCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21|23|308.44900000000007|3.8225000000000025|10.36|2|0|0.35|4|3|3|23|0|0.5355867169822699|0.3092899567149485|2.723714292204603|-0.2659258565466695|1|0|False|1|1
37428|2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethanol|OCCOCCOCCOCCOc1ccccc1|19|270.325|1.1074999999999997|57.150000000000006|5|1|0.5714285714285714|12|1|1|19|0|0.5765441725813215|0.3703435041156974|1.9418508666014416|-0.452548496597321|1|0|False|1|1
37429|1-phenyldiazenylanthracen-2-ol|Oc1ccc2cc3ccccc3cc2c1N=Nc1ccccc1|23|298.345|6.114000000000004|44.95|3|1|0.0|2|4|4|23|0|0.3517271582866795|0.4883859985141237|2.2753302707113896|-0.1559798927750869|0|0|True|1|1
37430|1-benzyl-3-methyl-3-(3-morpholin-4-ium-4-ylpropoxy)indol-2-one;chloride|CC1(OCCC[NH+]2CCOCC2)C(=O)N(Cc2ccccc2)c2ccccc21|28|381.496|1.7704000000000022|43.21|3|1|0.4347826086956521|7|4|2|28|2|0.7437209123133958|0.6197440477996518|3.889421122148626|-0.2840230836965642|1|0|False|1|1
37431|1-benzyl-3-methyl-3-(3-morpholin-4-ylpropoxy)indol-2-one|CC1(OCCCN2CCOCC2)C(=O)N(Cc2ccccc2)c2ccccc21|28|380.48800000000006|3.1875000000000018|42.010000000000005|4|0|0.4347826086956521|7|4|2|28|2|0.6921254988965869|0.6086870346945529|2.7983627731805214|-0.7962596141213497|1|0|False|1|1
37441|[5-[7-[5-(dimethylazaniumyl)-2,2-dimethylpentoxy]carbonyl-9H-fluorene-2-carbonyl]oxy-4,4-dimethylpentyl]-dimethylazanium;dichloride|C[NH+](C)CCCC(C)(C)COC(=O)c1ccc2c(c1)Cc1cc(C(=O)OCC(C)(C)CCC[NH+](C)C)ccc1-2|39|538.7730000000004|3.473200000000003|61.48|4|2|0.5757575757575758|14|3|2|39|0|0.3087675594395062|0.6193190552762369|3.974523869463308|0.0957154224715641|0|0|False|1|1
37443|6-[7-[6-(diethylazaniumyl)hexoxycarbonyl]-9H-fluorene-2-carbonyl]oxyhexyl-diethylazanium;dichloride|CC[NH+](CC)CCCCCCOC(=O)c1ccc2c(c1)Cc1cc(C(=O)OCCCCCC[NH+](CC)CC)ccc1-2|41|566.8270000000005|4.541600000000003|61.48|4|2|0.6|20|3|2|41|0|0.1557636208130641|0.6121017580889704|3.819798461249478|-0.0457910255704073|0|0|False|1|1
37445|dibutyl-[3-[7-[3-(dibutylazaniumyl)propoxycarbonyl]-9-oxofluorene-2-carbonyl]oxypropyl]azanium;dichloride|CCCC[NH+](CCCC)CCCOC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)OCCC[NH+](CCCC)CCCC)ccc1-2|44|608.8640000000001|4.962000000000004|78.55|5|2|0.5945945945945946|22|3|2|44|0|0.124573962517668|0.6257781773630601|3.9401512434512993|0.0069352952478159|0|0|False|1|1
37447|3-(2-phenoxyethoxy)phenol|Oc1cccc(OCCOc2ccccc2)c1|17|230.26300000000003|2.8500000000000005|38.69|3|1|0.1428571428571428|5|2|2|17|0|0.8025730256907293|0.5209919544330884|1.54566473568671|-0.2624763228427117|1|0|False|1|1
37454|1,2,5-tribromo-3-(2,4,6-tribromophenoxy)benzene|Brc1cc(Br)c(Oc2cc(Br)cc(Br)c2Br)c(Br)c1|19|643.587|8.053900000000002|9.23|1|0|0.0|2|2|2|19|0|0.3012488067826836|0.1989187058290149|2.620515006872933|0.0863990728758526|0|0|False|1|1
37455|6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaene|C1=CC2OC2c2cc3ccc4cccc5ccc(c21)c3c45|21|268.315|5.050700000000003|12.53|1|0|0.1|0|6|4|21|4|0.3209377030611985|0.1801740395335146|3.444991731362691|1.2021505018508856|0|0|False|1|1
37456|4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),6,9,11,13(21),14,16,18-nonaene|C1=CC2OC2c2c1cc1ccc3cccc4ccc2c1c34|21|268.31500000000005|5.050700000000003|12.53|1|0|0.1|0|6|4|21|4|0.3209377030611985|0.1801740395335146|3.47611261048357|1.1269405236389811|0|0|False|1|1
37457|6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene|c1cc2ccc3cc4c(c5ccc(c1)c2c35)CCC1OC41|21|270.331|4.970100000000003|12.53|1|0|0.2|0|6|4|21|4|0.3244604231037892|0.1805797749914938|3.2541170060879665|1.080195645755838|1|0|False|1|1
37458|4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene|c1cc2ccc3cc4c(c5ccc(c1)c2c35)C1OC1CC4|21|270.331|4.970100000000003|12.53|1|0|0.2|0|6|4|21|4|0.3244604231037893|0.1805797749914938|3.2708488742198343|0.9894496916251712|1|0|False|1|1
37459|(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol|CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1|27|361.52900000000017|4.844800000000005|23.47|2|1|0.52|0|5|2|27|6|0.7253217496691057|0.3329414719160159|3.815583052727688|0.9477782472339664|1|0|False|1|1
37460|(1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride|CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1|27|361.52900000000017|4.844800000000005|23.47|2|1|0.52|0|5|2|27|6|0.7253217496691057|0.3329414719160159|3.815583052727688|0.9477782472339664|1|0|False|1|1
37461|(1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol|CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1|27|361.52900000000017|4.844800000000005|23.47|2|1|0.52|0|5|2|27|6|0.7253217496691057|0.3329414719160159|3.815583052727688|0.9477782472339664|1|0|False|1|1
37462|2-(1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid|CCCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21|20|273.332|3.210700000000001|62.32|2|2|0.4375|4|3|2|20|2|0.898753409941388|0.4937577128854314|3.0795945748128206|0.6389124503730099|1|0|False|1|1
37464|(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol|CC(C)(C)NCC(O)COc1ccccc1C1CCCC1|21|291.4350000000001|3.472000000000002|41.49|3|2|0.6666666666666666|6|2|1|21|2|0.8429853880163446|0.4115830783758466|2.566912532290249|-0.3853445077061414|1|0|False|1|1
37467|2,3-dibromo-4-(2,4-dibromo-5-hydroxyphenyl)phenol|Oc1cc(-c2ccc(O)c(Br)c2Br)c(Br)cc1Br|18|501.794|5.814800000000003|40.46|2|2|0.0|1|2|2|18|0|0.5172964931540581|0.4266437703266014|2.7909865798380693|0.5371178074452166|0|0|False|1|1
37468|9-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one|CC1CCN(CC2CCc3c(c4ccccc4n3C)C2=O)CC1|23|310.44100000000014|3.655300000000003|25.24|3|0|0.55|2|4|2|23|2|0.845665625821502|0.3698408185862969|2.88932606067641|-0.3915919868573478|1|0|False|1|1
37472|2-[4-(4-fluorophenyl)piperazin-1-yl]bicyclo[3.3.1]nonan-9-one|O=C1C2CCCC1C(N1CCN(c3ccc(F)cc3)CC1)CC2|23|316.42000000000013|3.095500000000002|23.550000000000004|3|0|0.631578947368421|2|4|1|23|6|0.8375212998996853|0.2586960868503165|3.834480970141959|-0.6458596853354391|1|0|False|1|1
37475|3-[2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol|CN1CCCN=C1C=Cc1cccc(O)c1|16|216.284|2.1394|35.83|3|1|0.3076923076923077|2|2|1|16|0|0.8217667363288513|0.3030793284685396|2.7500334251811083|0.3458978965968499|1|0|False|1|1
37478|8-methoxy-11-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-6H-benzo[c][1]benzothiepin-11-ol;chloride|COc1ccc2c(c1)CSc1ccccc1C2(O)c1ccc(OCC[NH+]2CCCC2)cc1|32|448.6080000000004|3.6426000000000025|43.13|4|2|0.3333333333333333|6|5|3|32|2|0.6043463801518917|0.8507361215853493|3.9462703779634136|-0.0851849891758093|1|0|False|1|1
37479|8-methoxy-11-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-benzo[c][1]benzothiepin-11-ol|COc1ccc2c(c1)CSc1ccccc1C2(O)c1ccc(OCCN2CCCC2)cc1|32|447.6000000000004|5.059700000000006|41.93|5|1|0.3333333333333333|6|5|3|32|2|0.5721219539706086|0.8655102453734018|2.9878278247719248|-0.4843080459246217|0|1|False|1|1
37482|9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol|CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(CO)=CC21|24|330.4680000000001|4.708200000000005|49.69|3|2|0.6190476190476191|5|3|1|24|4|0.6071187005955163|0.4464382023314241|3.587227331190837|2.219319851690172|1|0|False|1|1
37483|1-bromo-2-phenoxybenzene|Brc1ccccc1Oc1ccccc1|14|249.107|4.241400000000002|9.23|1|0|0.0|2|2|2|14|0|0.7728698187203585|0.1871088752871504|1.412382274247486|-0.5395122812944857|1|0|False|1|1
37484|2,3-dimethyl-4-phenyldiazenylaniline|Cc1c(N)ccc(N=Nc2ccccc2)c1C|17|225.295|4.301040000000002|50.74|3|1|0.1428571428571428|2|2|2|17|0|0.6008050688597392|0.479237045501843|2.3415117741482483|-0.7476544295818|1|0|True|1|1
37486|4-chloro-N'-(4-chlorophenyl)benzohydrazide|O=C(NNc1ccc(Cl)cc1)c1ccc(Cl)cc1|18|281.142|3.750300000000002|41.13|2|2|0.0|3|2|2|18|0|0.8411232662905306|0.4295851953694285|1.5837448377566226|-1.6136873185326115|1|0|False|1|1
37494|2-chloro-2-(3-chloro-4-cyclohexylphenyl)acetic acid|O=C(O)C(Cl)c1ccc(C2CCCCC2)c(Cl)c1|18|287.1859999999999|4.752200000000004|37.3|1|1|0.5|3|2|1|18|2|0.8142434946563576|0.246287659430614|2.718430189218965|-0.2522466889038555|1|0|False|1|1
37497|N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide|CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C|20|276.42400000000004|3.7524400000000018|32.34|2|1|0.5882352941176471|7|1|1|20|2|0.8222609245677037|0.3058925734396016|2.650372712464643|-1.3921355996095404|1|0|False|1|1
37504|tert-butyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium;chloride|CC(C)(C)[NH2+]CC(O)c1cccc(O)c1|15|210.29700000000005|0.7874999999999999|57.07000000000001|2|3|0.5|3|1|1|15|2|0.6905035283092977|0.2663718113695273|3.72126734356943|0.2633803970673399|1|0|False|1|1
37505|3-[2-(tert-butylamino)-1-hydroxyethyl]phenol|CC(C)(C)NCC(O)c1cccc(O)c1|15|209.289|1.8137|52.49|3|3|0.5|3|1|1|15|2|0.7113618322433193|0.3269063363284143|2.51945234356943|0.1208487856838733|1|0|False|1|1
37515|2,4-dinitro-1-(4-nitrophenyl)benzene|O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1|21|289.203|3.0782000000000016|129.42000000000002|6|0|0.0|4|2|2|21|0|0.6275067780099787|0.5305003989869876|2.026457385614356|-0.8481525139799047|1|0|False|1|1
37516|2,4-dinitro-1-(2-nitrophenyl)benzene|O=[N+]([O-])c1ccc(-c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1|21|289.20300000000003|3.0782000000000016|129.42000000000002|6|0|0.0|4|2|2|21|0|0.6275067780099787|0.5305003989869876|2.1303302601082823|-0.927533886817857|1|0|False|1|1
37517|3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide|CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O|21|330.17100000000005|2.880000000000001|69.72|3|1|0.3076923076923077|2|2|1|21|0|0.8479034576014874|0.3985686042914686|2.516830983069532|-1.333268798856586|1|0|False|1|1
37518|4,5-bis(4-methoxyphenyl)-2-(trifluoromethyl)-1H-imidazole|COc1ccc(-c2nc(C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1|25|348.32400000000007|4.779700000000004|47.14|3|1|0.1666666666666666|4|3|3|25|0|0.7380530321335265|0.6703779904657223|2.09609497244038|-0.6909050997623158|1|0|False|1|1
37528|[4-(4-fluorophenyl)cyclohexyl]-[4-(4-fluorophenyl)-4-oxobutyl]azanium;chloride|O=C(CCC[NH2+]C1CCC(c2ccc(F)cc2)CC1)c1ccc(F)cc1|26|358.4520000000001|4.217500000000004|33.68|1|1|0.4090909090909091|7|3|2|26|0|0.5835375857672513|0.3962465577483323|2.904866412540585|-0.4611261417488075|1|0|False|1|1
37529|1-(4-fluorophenyl)-4-[[4-(4-fluorophenyl)cyclohexyl]amino]butan-1-one|O=C(CCCNC1CCC(c2ccc(F)cc2)CC1)c1ccc(F)cc1|26|357.4440000000001|5.243700000000005|29.1|2|1|0.4090909090909091|7|3|2|26|0|0.5419935559845047|0.4580751382180542|2.0117765663867377|-0.6371345991222038|0|0|False|1|1
37530|[4-(4-fluorophenyl)cyclohexyl]-[4-(4-fluorophenyl)-4-oxobutyl]-methylazanium;chloride|C[NH+](CCCC(=O)c1ccc(F)cc1)C1CCC(c2ccc(F)cc2)CC1|27|372.4790000000001|4.168800000000003|21.51|1|1|0.4347826086956521|7|3|2|27|2|0.7240549765839881|0.3616220633900548|3.419413847942195|-0.402037939320511|1|0|False|1|1
37531|1-(4-fluorophenyl)-4-[[4-(4-fluorophenyl)cyclohexyl]-methylamino]butan-1-one|CN(CCCC(=O)c1ccc(F)cc1)C1CCC(c2ccc(F)cc2)CC1|27|371.4710000000001|5.585900000000005|20.31|2|0|0.4347826086956521|7|3|2|27|0|0.5917831228428434|0.358510068711655|2.1060052825173425|-0.9722384195436224|0|0|False|1|1
37532|2-[2-(2-hydroxyphenyl)-1,3-benzothiazol-5-yl]acetic acid|O=C(O)Cc1ccc2sc(-c3ccccc3O)nc2c1|20|285.324|3.296000000000001|70.42|4|2|0.0666666666666666|3|3|3|20|0|0.7743083102320968|0.7536442824432218|2.1187052690756474|-0.9804153882106498|1|0|False|1|1
37533|2-[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-5-yl]acetic acid|CN(C)c1ccc(-c2nc3cc(CC(=O)O)ccc3s2)cc1|22|312.39399999999995|3.6564000000000014|53.43000000000001|4|1|0.1764705882352941|4|3|3|22|0|0.7986228742003884|0.772930376693606|2.079949411777328|-1.583056620048036|1|0|True|1|1
37534|2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid|O=C(O)Cc1ccc2sc(-c3ccccc3)nc2c1|19|269.32500000000005|3.5904000000000016|50.19|3|1|0.0666666666666666|3|3|3|19|0|0.7901315523030336|0.5937252754049231|1.857193279188854|-1.4783689142091052|1|0|False|1|1
37535|2-(2-phenyl-1,3-benzothiazol-6-yl)acetic acid|O=C(O)Cc1ccc2nc(-c3ccccc3)sc2c1|19|269.32500000000005|3.5904000000000025|50.19|3|1|0.0666666666666666|3|3|3|19|0|0.7901315523030336|0.5937252754049231|1.8157429295385032|-1.5568236770530526|1|0|False|1|1
37536|2-[2-(2-hydroxy-3-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid|Cc1cccc(-c2nc3ccc(CC(=O)O)cc3s2)c1O|21|299.351|3.6044200000000015|70.42|4|2|0.125|3|3|3|21|0|0.7748565376559403|0.7662471257178796|2.221038666064503|-1.0871932839250384|1|0|False|1|1
37537|2-[2-(4-propan-2-ylphenyl)-1,3-benzothiazol-5-yl]acetic acid|CC(C)c1ccc(-c2nc3cc(CC(=O)O)ccc3s2)cc1|22|311.40599999999995|4.713800000000004|50.19|3|1|0.2222222222222222|4|3|3|22|0|0.758582117178282|0.6562979772322469|2.0169762107847724|-1.325623182738659|1|0|False|1|1
37538|2-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]acetic acid|O=C(O)Cc1ccc2sc(-c3ccc(Cl)cc3)nc2c1|20|303.77000000000004|4.243800000000002|50.19|3|1|0.0666666666666666|3|3|3|20|0|0.7869002339644265|0.6170239815956361|1.933397576767956|-1.6548759442250998|1|0|False|1|1
37539|2-[2-(3,4-dimethoxyphenyl)-1,3-benzothiazol-6-yl]acetic acid|COc1ccc(-c2nc3ccc(CC(=O)O)cc3s2)cc1OC|23|329.37700000000007|3.6076000000000015|68.65|5|1|0.1764705882352941|5|3|3|23|0|0.7742635749953554|0.8720319689217797|1.977577879482709|-1.202355694751848|1|0|False|1|1
37540|2-[2-(4-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]acetic acid|CC(C)c1ccc(-c2nc3ccc(CC(=O)O)cc3s2)cc1|22|311.40599999999995|4.713800000000004|50.19|3|1|0.2222222222222222|4|3|3|22|0|0.758582117178282|0.6562979772322469|1.980205739320752|-1.3933795688311592|1|0|False|1|1
37541|2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid|O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12|24|332.281|4.695400000000002|62.22|3|2|0.0588235294117647|3|3|3|24|0|0.7299337165094536|0.6742365410286437|2.109548762658216|-1.0324946480742334|1|0|False|1|1
37542|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide|NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1|17|244.207|-3.0114999999999994|143.72000000000003|8|4|0.625|3|2|1|17|8|0.442842031674371|0.1964035403882291|3.8687708687807296|0.6906384280796763|1|0|False|1|1
37543|4-methylnaphtho[2,3-b][1]benzothiole|Cc1cccc2c1sc1cc3ccccc3cc12|18|248.35|5.516120000000004|0.0|1|0|0.0588235294117647|0|4|4|18|0|0.384349115880374|0.2589071445628245|2.003986108139957|-0.8623471144410665|0|0|False|1|1
37544|4-(benzimidazol-1-ylmethylamino)benzohydrazide|NNC(=O)c1ccc(NCn2cnc3ccccc32)cc1|21|281.319|1.7093999999999994|84.96999999999998|5|3|0.0666666666666666|4|3|3|21|0|0.385937556623302|0.7284752816375761|2.164338954606192|-1.598215159274405|1|0|False|1|1
37546|4-[(2-methylbenzimidazol-1-yl)methylamino]benzohydrazide|Cc1nc2ccccc2n1CNc1ccc(C(=O)NN)cc1|22|295.346|2.0178199999999995|84.97|5|3|0.125|4|3|3|22|0|0.3903806976123916|0.7433902871848113|2.157503576966977|-1.7465966447423773|1|0|False|1|1
37547|4-[(2-ethylbenzimidazol-1-yl)methylamino]benzohydrazide|CCc1nc2ccccc2n1CNc1ccc(C(=O)NN)cc1|23|309.373|2.2718000000000007|84.97|5|3|0.1764705882352941|5|3|3|23|0|0.383321722042465|0.776093168602895|2.2052635491976105|-1.8418060808679264|1|0|False|1|1
37548|4-[(2-propylbenzimidazol-1-yl)methylamino]benzohydrazide|CCCc1nc2ccccc2n1CNc1ccc(C(=O)NN)cc1|24|323.40000000000003|2.6619|84.97|5|3|0.2222222222222222|6|3|3|24|0|0.3697672234164331|0.7977156777807242|2.213220094959919|-1.7385587507496378|1|0|False|1|1
37549|4-amino-N-methyl-N-(3-methylpyridin-2-yl)benzamide|Cc1cccnc1N(C)C(=O)c1ccc(N)cc1|18|241.294|2.2488200000000003|59.22|3|1|0.1428571428571428|2|2|2|18|0|0.8202370758251257|0.4976417404364359|2.112461579838069|-1.3376825230686944|1|0|False|1|1
37550|2-amino-N-(3-methylpyridin-2-yl)benzamide|Cc1cccnc1NC(=O)c1ccccc1N|17|227.267|2.22452|68.01|3|2|0.0769230769230769|2|2|2|17|0|0.7728424777212161|0.5067680313913798|1.7914156203020948|-1.4801067521717062|1|0|False|1|1
37551|4-chloro-N-(3-methylpyridin-2-yl)benzamide|Cc1cccnc1NC(=O)c1ccc(Cl)cc1|17|246.69700000000003|3.295720000000001|41.99|2|1|0.0769230769230769|2|2|2|17|0|0.8835191984404669|0.3796662015786863|1.5990723510713245|-1.8735202088204|1|0|False|1|1
37552|4-amino-N-(4-methylpyridin-2-yl)benzamide|Cc1ccnc(NC(=O)c2ccc(N)cc2)c1|17|227.267|2.22452|68.01|3|2|0.0769230769230769|2|2|2|17|0|0.7728424777212161|0.5067680313913798|1.7512386972251708|-1.4265649162033238|1|0|False|1|1
37553|4-amino-N-(6-methylpyridin-2-yl)benzamide|Cc1cccc(NC(=O)c2ccc(N)cc2)n1|17|227.267|2.22452|68.01|3|2|0.0769230769230769|2|2|2|17|0|0.7728424777212161|0.5067680313913798|1.7302531203020948|-1.6442663033789706|1|0|False|1|1
37554|2-[(4-nitrobenzoyl)amino]pyridine-3-carboxylic acid|O=C(Nc1ncccc1C(=O)O)c1ccc([N+](=O)[O-])cc1|21|287.231|1.9403|122.43|5|2|0.0|4|2|2|21|0|0.654000490869123|0.6873851828055028|1.874768288867184|-1.4834978684568|1|0|False|1|1
37556|4-amino-N-(3-methylpyridin-4-yl)benzamide|Cc1cnccc1NC(=O)c1ccc(N)cc1|17|227.267|2.22452|68.01|3|2|0.0769230769230769|2|2|2|17|0|0.772842477721216|0.5067680313913798|1.7588483126097874|-1.4234963517550887|1|0|False|1|1
37557|4-amino-N-(1H-imidazol-2-yl)benzamide|Nc1ccc(C(=O)Nc2ncc[nH]2)cc1|15|202.21700000000004|1.2442|83.80000000000001|3|3|0.0|2|2|2|15|0|0.6404838632883214|0.4411239753787886|2.07512202756957|-1.1377783038107263|1|0|False|1|1
37558|4-amino-N-(2H-tetrazol-5-yl)benzamide|Nc1ccc(C(=O)Nc2nn[nH]n2)cc1|15|204.19300000000004|0.0341999999999994|109.58|5|3|0.0|2|2|2|15|0|0.5978022320093952|0.4957100577646329|2.1054032440275297|-1.6758582207265802|1|0|False|1|1
37560|4-amino-N-(1,3-benzothiazol-2-yl)benzamide|Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1|19|269.329|3.1308000000000007|68.01|4|2|0.0|2|3|3|19|0|0.7022130863563967|0.6830137763252249|1.704550761706335|-2.1186848744166165|1|0|False|1|1
37563|1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one|Cc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1|19|254.373|4.403620000000004|17.07|1|0|0.5|1|3|1|19|4|0.6786560084660545|0.143871999715529|3.802828808665359|0.8254776777199054|1|0|False|1|1
37570|4-(4-methoxyphenyl)butyl-[2-[2-[4-(4-methoxyphenyl)butylazaniumyl]ethyldisulfanyl]ethyl]azanium;dichloride|COc1ccc(CCCC[NH2+]CCSSCC[NH2+]CCCCc2ccc(OC)cc2)cc1|32|478.7680000000004|3.5576000000000025|51.68000000000001|4|2|0.5384615384615384|19|2|2|32|0|0.2394692828805045|0.6023406611778133|3.5912430854612936|-0.0218609667315093|1|0|False|1|1
37571|4-(4-methoxyphenyl)-N-[2-[2-[4-(4-methoxyphenyl)butylamino]ethyldisulfanyl]ethyl]butan-1-amine|COc1ccc(CCCCNCCSSCCNCCCCc2ccc(OC)cc2)cc1|32|476.7520000000004|5.610000000000005|42.52|6|2|0.5384615384615384|19|2|2|32|0|0.2029004846605625|0.556238523250395|2.3425409578017184|-0.0752088196653406|0|0|False|1|1
37572|cumene;4-methoxybutyl-[2-[2-[4-(2-propan-2-ylphenoxy)butylazaniumyl]ethyldisulfanyl]ethyl]azanium;dichloride|COCCCC[NH2+]CCSSCC[NH2+]CCCCOc1ccccc1C(C)C|28|430.7240000000003|2.9038000000000013|51.68000000000001|4|2|0.7272727272727273|19|1|1|28|0|0.2617211507181695|0.4185903768007287|3.981275920731038|-0.3218862281396928|1|0|False|1|1
37573|4-methoxy-N-[2-[2-[4-(2-propan-2-ylphenoxy)butylamino]ethyldisulfanyl]ethyl]butan-1-amine|COCCCCNCCSSCCNCCCCOc1ccccc1C(C)C|28|428.70800000000025|4.956200000000004|42.52|6|2|0.7272727272727273|19|1|1|28|0|0.2398554176247598|0.3882609203979636|2.5321648096199283|-0.3828552029212143|1|0|False|1|1
37578|N,N-diethyl-2-(1-methyl-5-nitrobenzimidazol-2-yl)sulfanylethanamine|CCN(CC)CCSc1nc2cc([N+](=O)[O-])ccc2n1C|21|308.40700000000004|2.915400000000001|64.19999999999999|6|0|0.5|7|2|2|21|0|0.4468814256027334|0.6052634204889044|2.3807306230846894|-2.463672231810752|1|0|False|1|1
37579|1-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-5-nitrobenzimidazole|CN1CCN(CCSc2nc3cc([N+](=O)[O-])ccc3n2C)CC1|23|335.4330000000001|1.821|67.44|7|0|0.5333333333333333|5|3|2|23|0|0.471634579665972|0.5452979949084519|2.3323589445714674|-2.406743852357165|1|0|False|1|1
37582|2-[[3-(trifluoromethyl)phenyl]methylidene]propanedinitrile|N#CC(C#N)=Cc1cccc(C(F)(F)F)c1|16|222.16899999999995|3.1359600000000007|47.58|2|0|0.0909090909090909|1|1|1|16|0|0.6850176003371904|0.2111811440381155|2.456917348335809|-1.4546329376399314|1|0|True|1|1
37584|2-[(2,3-dimethoxyphenyl)methylidene]propanedinitrile|COc1cccc(C=C(C#N)C#N)c1OC|16|214.224|2.13436|66.03999999999999|4|0|0.1666666666666666|3|1|1|16|0|0.7227231651060445|0.3659514815863285|2.397478195628052|-0.7458907614912249|1|0|True|1|1
37585|2-[(2-hydroxy-3-methoxyphenyl)methylidene]propanedinitrile|COc1cccc(C=C(C#N)C#N)c1O|15|200.197|1.83136|77.03999999999999|4|1|0.0909090909090909|2|1|1|15|0|0.7385447476148445|0.4003000079628712|2.5463451263086068|-0.5367700458233732|1|0|True|1|1
37587|2-cyclohexyl-1H-benzimidazole|c1ccc2[nH]c(C3CCCCC3)nc2c1|15|200.285|3.6106000000000016|28.68|1|1|0.4615384615384615|1|3|2|15|0|0.7480570132051959|0.2562155847535847|1.881825426496226|-1.1439970692259864|1|0|False|1|1
37589|2-(9H-fluoren-2-yl)propanoic acid|CC(C(=O)O)c1ccc2c(c1)Cc1ccccc1-2|18|238.286|3.4459000000000017|37.3|1|1|0.1875|2|3|2|18|2|0.7421085463282929|0.3048679621002361|2.428971890576433|0.0805932213474888|1|0|False|1|1
37592|1-methyl-5-phenyl-7-(trifluoromethoxy)-3H-1,4-benzodiazepin-4-ium-2-one|CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(OC(F)(F)F)ccc21|24|335.305|1.4796000000000014|43.510000000000005|2|1|0.1764705882352941|2|3|2|24|0|0.9034761555639432|0.4117556660510471|3.090495031314932|-0.597935606626575|1|0|False|1|1
37594|4-amino-8-nitro-1-phenyl-3H-1,5-benzodiazepin-2-one|NC1=Nc2ccc([N+](=O)[O-])cc2N(c2ccccc2)C(=O)C1|22|296.28600000000006|2.6519000000000013|101.82999999999998|5|1|0.0666666666666666|2|3|2|22|0|0.6793587356367475|0.6365994858289347|2.498360081752514|-1.1242140526474864|1|0|False|1|1
37596|4-amino-8-chloro-1-phenyl-3H-1,5-benzodiazepin-2-one|NC1=Nc2ccc(Cl)cc2N(c2ccccc2)C(=O)C1|20|285.73400000000004|3.397100000000002|58.69|3|1|0.0666666666666666|1|3|2|20|0|0.8728266033704302|0.4902715149978148|2.386307698225444|-0.991015987711085|1|0|False|1|1
37597|4-amino-8-bromo-1-phenyl-3H-1,5-benzodiazepin-2-one|NC1=Nc2ccc(Br)cc2N(c2ccccc2)C(=O)C1|20|330.18500000000006|3.506200000000001|58.69|3|1|0.0666666666666666|1|3|2|20|0|0.8698334609745051|0.5137028111006077|2.458647779197106|-0.736496351998235|1|0|False|1|1
37598|4-amino-1-phenyl-8-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one|NC1=Nc2ccc(C(F)(F)F)cc2N(c2ccccc2)C(=O)C1|23|319.28600000000006|3.762500000000002|58.69|3|1|0.125|1|3|2|23|0|0.869757128091635|0.5090703747504239|2.505269580666141|-1.040607495281074|1|0|False|1|1
37599|4-(dimethylamino)-1-phenyl-8-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one|CN(C)C1=Nc2ccc(C(F)(F)F)cc2N(c2ccccc2)C(=O)C1|25|347.34000000000003|4.365400000000004|35.91|3|0|0.2222222222222222|1|3|2|25|0|0.7681228804066706|0.3895013223304959|2.647247891695036|-1.184409112722032|1|0|False|1|1
37605|2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinoline|c1ccc2c(c1)CCN(CC1CCC1)C2|15|201.313|2.844800000000001|3.24|1|0|0.5714285714285714|2|3|1|15|0|0.7109099871612551|0.1995213342236358|1.8727457062165056|-0.9733101811944334|1|0|False|1|1
37607|N,N-dimethyl-3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propan-1-amine|CN(C)CCCC1(c2ccccc2)CCCSc2ccccc21|23|325.521|5.2004000000000055|3.24|2|0|0.4285714285714285|5|3|2|23|2|0.7430474287301014|0.4522790652176269|2.975136299691126|-0.3075958653516304|0|0|False|1|1
37611|[4-(acridin-9-ylamino)phenyl]-methylazanium;bromide|C[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|23|300.38500000000005|3.9563000000000015|41.53|2|2|0.05|3|4|4|23|0|0.4440766061293079|0.4290786919634853|2.664468279761163|-0.5730431424328131|1|0|True|1|1
37612|4-N-acridin-9-yl-1-N-methylbenzene-1,4-diamine|CNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|23|299.37700000000007|5.173300000000003|36.95|3|2|0.05|3|4|4|23|0|0.5121626718912051|0.5101618017601083|1.8401090037430643|-0.4929467129266827|0|0|True|1|1
37613|2-[(5-chloro-2-nitrophenyl)methylidene]propanedinitrile|N#CC(C#N)=Cc1cc(Cl)ccc1[N+](=O)[O-]|16|233.614|2.6787600000000005|90.72|4|0|0.0|2|1|1|16|0|0.4460079531095846|0.3473190749670753|2.6235992803572774|-1.9170125134007503|1|0|True|1|1
37614|5-methoxy-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid|COn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3|19|263.205|0.4867999999999998|86.99000000000001|6|1|0.1666666666666666|2|3|2|19|0|0.8478957215103868|0.5655442436597449|2.587764473277783|0.4531478299988211|1|0|False|1|1
37624|(2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O|32|461.50000000000017|0.0942000000000009|148.14999999999998|6|4|0.45|5|4|1|32|8|0.4544455498336078|0.336699964901741|3.851880174973082|-0.0777320555656374|0|0|False|1|1
37625|(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O|32|461.50000000000017|0.0942000000000009|148.14999999999998|6|4|0.45|5|4|1|32|8|0.4544455498336078|0.336699964901741|3.851880174973082|-0.0777320555656374|0|0|False|1|1
37626|(2-benzo[e][1]benzothiol-4-yl-2-hydroxyethyl)-dibutylazanium;chloride|CCCC[NH+](CCCC)CC(O)c1cc2ccccc2c2ccsc12|25|356.55500000000006|4.573000000000004|24.67|2|2|0.4545454545454545|9|3|3|25|2|0.5765074567972486|0.421882016287352|3.9143004609421546|-0.4222899612581841|1|0|False|1|1
37627|1-benzo[e][1]benzothiol-4-yl-2-(dibutylamino)ethanol|CCCCN(CCCC)CC(O)c1cc2ccccc2c2ccsc12|25|355.5470000000001|5.990100000000006|23.47|3|1|0.4545454545454545|9|3|3|25|2|0.5094112446927482|0.503004130705546|2.913131230172924|-0.971029824389944|0|0|False|1|1
37629|1-(8-bromobenzo[e][1]benzothiol-4-yl)-2-(dibutylamino)ethanol|CCCCN(CCCC)CC(O)c1cc2ccc(Br)cc2c2ccsc12|26|434.443|6.752600000000006|23.47|3|1|0.4545454545454545|9|3|3|26|2|0.4025785135659256|0.5281423834533|3.060252310902769|-0.9391979409074463|0|0|False|1|1
37632|1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine|CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2|25|351.8410000000001|3.333300000000002|46.31|5|0|0.2105263157894736|3|4|3|25|0|0.726750257931781|0.6386294325491864|2.487697390022797|-1.0897989904588758|1|0|False|1|1
37634|3-methyl-3-phenyl-1-(2-piperidin-1-ylethyl)-2H-indole|CC1(c2ccccc2)CN(CCN2CCCCC2)c2ccccc21|24|320.48|4.298500000000004|6.48|2|0|0.4545454545454545|4|4|2|24|2|0.8285969858329478|0.2230712379494317|2.7212817037284456|-0.4616120725507291|1|0|False|1|1
37636|3-methyl-1-(3-morpholin-4-ylpropyl)-3-phenylindol-2-one|CC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)c2ccccc21|26|350.46200000000005|3.061500000000001|32.78|3|0|0.4090909090909091|5|4|2|26|2|0.8308222392779153|0.4760288219970506|2.72270179115225|-0.7536772228804729|1|0|False|1|1
37637|2-(3-ethyl-2-oxo-3-phenylindol-1-yl)ethyl-dimethylazanium;chloride|CCC1(c2ccccc2)C(=O)N(CC[NH+](C)C)c2ccccc21|23|309.43299999999994|1.8738|24.750000000000004|1|1|0.35|5|3|2|23|2|0.8959898185187887|0.3424789197586563|3.5639114829464464|-0.1882752756961608|1|0|False|1|1
37638|1-[2-(dimethylamino)ethyl]-3-ethyl-3-phenylindol-2-one|CCC1(c2ccccc2)C(=O)N(CCN(C)C)c2ccccc21|23|308.42499999999995|3.2909000000000024|23.550000000000004|2|0|0.35|5|3|2|23|2|0.8460091898369241|0.3453621496711102|2.7232433172659736|-0.5443514060037259|1|0|False|1|1
37639|diethyl-[2-(3-ethyl-2-oxo-3-phenylindol-1-yl)ethyl]azanium;chloride|CC[NH+](CC)CCN1C(=O)C(CC)(c2ccccc2)c2ccccc21|25|337.4870000000001|2.6540000000000017|24.75|1|1|0.4090909090909091|7|3|2|25|2|0.8253772385396997|0.3583370813813751|3.70443968087715|-0.216573173191468|1|0|False|1|1
37640|1-[2-(diethylamino)ethyl]-3-ethyl-3-phenylindol-2-one|CCN(CC)CCN1C(=O)C(CC)(c2ccccc2)c2ccccc21|25|336.47900000000004|4.071100000000003|23.55|2|0|0.4090909090909091|7|3|2|25|2|0.7607580013971811|0.3587027823020681|2.783736755633379|-0.6683521332274677|1|0|False|1|1
37641|3-ethyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)indol-2-one;chloride|CCC1(c2ccccc2)C(=O)N(CC[NH+]2CCCCC2)c2ccccc21|26|349.49800000000005|2.7981000000000007|24.750000000000004|1|1|0.4347826086956521|5|4|2|26|2|0.8820718663795383|0.3606774316595548|3.874098754715003|-0.2128174699787231|1|0|False|1|1
37642|3-ethyl-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one|CCC1(c2ccccc2)C(=O)N(CCN2CCCCC2)c2ccccc21|26|348.49|4.215200000000004|23.550000000000004|2|0|0.4347826086956521|5|4|2|26|2|0.8077798310732444|0.3606637626016689|2.7146455158486056|-0.6365768806316461|1|0|False|1|1
37643|3-(3-ethyl-2-oxo-3-phenylindol-1-yl)propyl-dimethylazanium;chloride|CCC1(c2ccccc2)C(=O)N(CCC[NH+](C)C)c2ccccc21|24|323.46|2.2639000000000005|24.750000000000004|1|1|0.3809523809523809|6|3|2|24|2|0.8665058897272059|0.3524754274361565|3.5534161916514586|-0.1958039741594041|1|0|False|1|1
37644|1-[3-(dimethylamino)propyl]-3-ethyl-3-phenylindol-2-one|CCC1(c2ccccc2)C(=O)N(CCCN(C)C)c2ccccc21|24|322.45199999999994|3.6810000000000014|23.550000000000004|2|0|0.3809523809523809|6|3|2|24|2|0.8097806994480824|0.3540325874478326|2.7216003545473857|-0.5836266127729456|1|0|False|1|1
37645|diethyl-[3-(3-ethyl-2-oxo-3-phenylindol-1-yl)propyl]azanium;chloride|CC[NH+](CC)CCCN1C(=O)C(CC)(c2ccccc2)c2ccccc21|26|351.51400000000007|3.044100000000002|24.75|1|1|0.4347826086956521|8|3|2|26|2|0.7767792839247794|0.3523032707466808|3.6944005437510015|-0.2546825879324884|1|0|False|1|1
37646|1-[3-(diethylamino)propyl]-3-ethyl-3-phenylindol-2-one|CCN(CC)CCCN1C(=O)C(CC)(c2ccccc2)c2ccccc21|26|350.50600000000003|4.461200000000004|23.55|2|0|0.4347826086956521|8|3|2|26|2|0.7015708357206896|0.351700947358963|2.7841169678674262|-0.7399765221521035|1|0|False|1|1
37647|3-ethyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)indol-2-one;chloride|CCC1(c2ccccc2)C(=O)N(CCC[NH+]2CCCCC2)c2ccccc21|27|363.5250000000001|3.188200000000002|24.750000000000004|1|1|0.4583333333333333|6|4|2|27|2|0.8376149611383563|0.3694724629256138|3.8615258195149256|-0.2496545250335111|1|0|False|1|1
37648|3-ethyl-3-phenyl-1-(3-piperidin-1-ylpropyl)indol-2-one|CCC1(c2ccccc2)C(=O)N(CCCN2CCCCC2)c2ccccc21|27|362.51700000000005|4.605300000000005|23.550000000000004|2|0|0.4583333333333333|6|4|2|27|2|0.7493649332707826|0.3685354001582554|2.719409169076757|-0.6426946348863258|1|0|False|1|1
37649|3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)-3-phenylindol-2-one;chloride|CCC1(c2ccccc2)C(=O)N(CCC[NH+]2CCOCC2)c2ccccc21|27|365.49700000000007|2.0345000000000004|33.980000000000004|2|1|0.4347826086956521|6|4|2|27|2|0.8500140681868139|0.472251770589157|3.903269344344527|-0.3659484064126555|1|0|False|1|1
37650|3-ethyl-1-(3-morpholin-4-ylpropyl)-3-phenylindol-2-one|CCC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)c2ccccc21|27|364.489|3.4516000000000027|32.78|3|0|0.4347826086956521|6|4|2|27|2|0.7870188433221234|0.4872883139375238|2.776804105785617|-0.8158829739853962|1|0|False|1|1
37652|N,N-dimethyl-2-(3-methyl-3-phenyl-2H-indol-1-yl)ethanamine|CN(C)CCN1CC(C)(c2ccccc2)c2ccccc21|21|280.4150000000001|3.374200000000002|6.48|2|0|0.3684210526315789|4|3|2|21|2|0.846964310143185|0.2131564131909792|2.759498999043835|-0.3491819838763523|1|0|False|1|1
37654|N,N-diethyl-2-(3-methyl-3-phenyl-2H-indol-1-yl)ethanamine|CCN(CC)CCN1CC(C)(c2ccccc2)c2ccccc21|23|308.46900000000005|4.154400000000003|6.48|2|0|0.4285714285714285|6|3|2|23|2|0.7906119032246761|0.2276277323056666|2.810423962774312|-0.5086214492847563|1|0|False|1|1
37656|4-[2-(3-methyl-3-phenyl-2H-indol-1-yl)ethyl]morpholine|CC1(c2ccccc2)CN(CCN2CCOCC2)c2ccccc21|24|322.45199999999994|3.144800000000002|15.71|3|0|0.4285714285714285|4|4|2|24|2|0.8599256827221313|0.3839164562694007|2.7851436755594303|-0.6564489540371831|1|0|False|1|1
37658|N,N-dimethyl-3-(3-methyl-3-phenyl-2H-indol-1-yl)propan-1-amine|CN(C)CCCN1CC(C)(c2ccccc2)c2ccccc21|22|294.44200000000006|3.764300000000003|6.48|2|0|0.4|5|3|2|22|2|0.8281418814904965|0.2221521365344668|2.752171483051171|-0.3718968262582454|1|0|False|1|1
37660|N,N-diethyl-3-(3-methyl-3-phenyl-2H-indol-1-yl)propan-1-amine|CCN(CC)CCCN1CC(C)(c2ccccc2)c2ccccc21|24|322.49600000000004|4.544500000000005|6.48|2|0|0.4545454545454545|7|3|2|24|2|0.7379689587364092|0.230597965142901|2.8060776809294445|-0.5662846552762663|1|0|False|1|1
37662|3-methyl-3-phenyl-1-(3-piperidin-1-ylpropyl)-2H-indole|CC1(c2ccccc2)CN(CCCN2CCCCC2)c2ccccc21|25|334.507|4.6886000000000045|6.48|2|0|0.4782608695652174|5|4|2|25|2|0.7825907596270459|0.2319342091920571|2.7289516043932984|-0.46825047437542|1|0|False|1|1
37664|2-(3-ethyl-3-phenyl-2H-indol-1-yl)-N,N-dimethylethanamine|CCC1(c2ccccc2)CN(CCN(C)C)c2ccccc21|22|294.44199999999995|3.764300000000003|6.48|2|0|0.4|5|3|2|22|2|0.8281418814904965|0.2221521365344668|2.8873253292050176|-0.4118501619268364|1|0|False|1|1
37666|N,N-diethyl-2-(3-ethyl-3-phenyl-2H-indol-1-yl)ethanamine|CCN(CC)CCN1CC(CC)(c2ccccc2)c2ccccc21|24|322.49600000000004|4.544500000000004|6.48|2|0|0.4545454545454545|7|3|2|24|2|0.7379689587364093|0.230597965142901|2.9305084501602128|-0.5520593564579749|1|0|False|1|1
37668|3-ethyl-3-phenyl-1-(2-piperidin-1-ylethyl)-2H-indole|CCC1(c2ccccc2)CN(CCN2CCCCC2)c2ccccc21|25|334.50699999999995|4.6886000000000045|6.48|2|0|0.4782608695652174|5|4|2|25|2|0.782590759627046|0.2319342091920571|2.840302747844442|-0.51226286568818|1|0|False|1|1
37670|4-[2-(3-ethyl-3-phenyl-1,2-dihydroindol-2-yl)ethyl]morpholine|CCC1(c2ccccc2)c2ccccc2NC1CCN1CCOCC1|25|336.47900000000016|3.8991000000000025|24.5|3|1|0.4545454545454545|5|4|2|25|4|0.8961129031074029|0.5253400493273386|3.30533243294025|-0.272968816945228|1|0|False|1|1
37672|3-(3-ethyl-3-phenyl-2H-indol-1-yl)-N,N-dimethylpropan-1-amine|CCC1(c2ccccc2)CN(CCCN(C)C)c2ccccc21|23|308.46899999999994|4.154400000000003|6.48|2|0|0.4285714285714285|6|3|2|23|2|0.7906119032246761|0.2276277323056666|2.8774267599771086|-0.4308526990725391|1|0|False|1|1
37674|N,N-diethyl-3-(3-ethyl-3-phenyl-2H-indol-1-yl)propan-1-amine|CCN(CC)CCCN1CC(CC)(c2ccccc2)c2ccccc21|25|336.523|4.934600000000005|6.48|2|0|0.4782608695652174|8|3|2|25|2|0.6738874763963547|0.2261140197234599|2.9240562301729245|-0.6056785179228956|1|0|False|1|1
37676|3-ethyl-3-phenyl-1-(3-piperidin-1-ylpropyl)-2H-indole|CCC1(c2ccccc2)CN(CCCN2CCCCC2)c2ccccc21|26|348.534|5.078700000000006|6.48|2|0|0.5|6|4|2|26|2|0.718215993302385|0.2370423774894404|2.8456070858575444|-0.5166978369374038|0|0|False|1|1
37678|4-[3-(3-ethyl-3-phenyl-1,2-dihydroindol-2-yl)propyl]morpholine|CCC1(c2ccccc2)c2ccccc2NC1CCCN1CCOCC1|26|350.5060000000002|4.289200000000003|24.5|3|1|0.4782608695652174|6|4|2|26|4|0.8410308958021491|0.5373713149688543|3.307281496498079|-0.242098445666027|1|0|False|1|1
37679|(2-propan-2-yl-1H-indol-3-yl)-pyridin-3-ylmethanimine|CC(C)c1[nH]c2ccccc2c1C(=N)c1cccnc1|20|263.344|4.102470000000002|52.53|2|2|0.1764705882352941|3|3|3|20|0|0.6865827349510887|0.4937575540758226|2.5296226779825304|-0.246026443655445|1|0|False|1|1
37680|methyl-[2-(3-methyl-2-oxo-3-phenylindol-1-yl)ethyl]azanium;chloride|C[NH2+]CCN1C(=O)C(C)(c2ccccc2)c2ccccc21|21|281.379|1.5324000000000015|36.92|1|1|0.2777777777777778|4|3|2|21|2|0.9064681030249988|0.3547011428481413|3.4453036144284503|-0.1763696263296809|1|0|False|1|1
37681|3-methyl-1-[2-(methylamino)ethyl]-3-phenylindol-2-one|CNCCN1C(=O)C(C)(c2ccccc2)c2ccccc21|21|280.37100000000004|2.5586|32.34|2|1|0.2777777777777778|4|3|2|21|2|0.9332524941430026|0.4172805504219287|2.7061705375053737|-0.1750395267843|1|0|False|1|1
37682|ethyl-[2-(3-methyl-2-oxo-3-phenylindol-1-yl)ethyl]azanium;chloride|CC[NH2+]CCN1C(=O)C(C)(c2ccccc2)c2ccccc21|22|295.40600000000006|1.9225000000000008|36.92|1|1|0.3157894736842105|5|3|2|22|2|0.8408208409135716|0.3716044560190533|3.522929724809413|-0.1763869469303772|1|0|False|1|1
37683|1-[2-(ethylamino)ethyl]-3-methyl-3-phenylindol-2-one|CCNCCN1C(=O)C(C)(c2ccccc2)c2ccccc21|22|294.398|2.948700000000001|32.34|2|1|0.3157894736842105|5|3|2|22|2|0.859964835038122|0.4357574551679145|2.704444010523698|-0.3992987832863318|1|0|False|1|1
37684|ethyl-[3-(3-methyl-2-oxo-3-phenylindol-1-yl)propyl]azanium;chloride|CC[NH2+]CCCN1C(=O)C(C)(c2ccccc2)c2ccccc21|23|309.43300000000005|2.312600000000001|36.92|1|1|0.35|6|3|2|23|2|0.8169809296564674|0.382535986409849|3.5114841026344514|-0.2212143821272304|1|0|False|1|1
37685|1-[3-(ethylamino)propyl]-3-methyl-3-phenylindol-2-one|CCNCCCN1C(=O)C(C)(c2ccccc2)c2ccccc21|23|308.42500000000007|3.3388000000000018|32.34|2|1|0.35|6|3|2|23|2|0.830193574252179|0.4472043829842823|2.692698088648438|-0.3562901442718653|1|0|False|1|1
37686|2-(3-ethyl-2-oxo-3-phenylindol-1-yl)ethyl-methylazanium;chloride|CCC1(c2ccccc2)C(=O)N(CC[NH2+]C)c2ccccc21|22|295.40599999999995|1.9225|36.92|1|1|0.3157894736842105|5|3|2|22|2|0.8988310745891499|0.3716044560190533|3.4627451094247963|-0.2789543025289409|1|0|False|1|1
37687|3-ethyl-1-[2-(methylamino)ethyl]-3-phenylindol-2-one|CCC1(c2ccccc2)C(=O)N(CCNC)c2ccccc21|22|294.398|2.948700000000001|32.34|2|1|0.3157894736842105|5|3|2|22|2|0.9192958584927008|0.4357574551679145|2.7588088456885327|-0.2776846620538045|1|0|False|1|1
37688|ethyl-[2-(3-ethyl-2-oxo-3-phenylindol-1-yl)ethyl]azanium;chloride|CC[NH2+]CCN1C(=O)C(CC)(c2ccccc2)c2ccccc21|23|309.43300000000005|2.312600000000001|36.92|1|1|0.35|6|3|2|23|2|0.8169809296564674|0.382535986409849|3.5389561306064783|-0.2668258545929|1|0|False|1|1
37689|3-ethyl-1-[2-(ethylamino)ethyl]-3-phenylindol-2-one|CCNCCN1C(=O)C(CC)(c2ccccc2)c2ccccc21|23|308.425|3.3388000000000018|32.34|2|1|0.35|6|3|2|23|2|0.8301935742521791|0.4472043829842823|2.757674312424662|-0.4800458719768563|1|0|False|1|1
37690|ethyl-[3-(3-ethyl-2-oxo-3-phenylindol-1-yl)propyl]azanium;chloride|CC[NH2+]CCCN1C(=O)C(CC)(c2ccccc2)c2ccccc21|24|323.46000000000004|2.702700000000002|36.92|1|1|0.3809523809523809|7|3|2|24|2|0.7816533525056232|0.3890376197963938|3.530119152501351|-0.3060171921706125|1|0|False|1|1
37691|3-ethyl-1-[3-(ethylamino)propyl]-3-phenylindol-2-one|CCNCCCN1C(=O)C(CC)(c2ccccc2)c2ccccc21|24|322.45200000000006|3.728900000000002|32.34|2|1|0.3809523809523809|7|3|2|24|2|0.7878886094349746|0.4536026118891446|2.746932530427772|-0.4354647975592207|1|0|False|1|1
37692|dimethyl-[2-(3-methyl-2-oxo-3-phenylindol-1-yl)ethyl]azanium;chloride|C[NH+](C)CCN1C(=O)C(C)(c2ccccc2)c2ccccc21|22|295.40600000000006|1.4837000000000018|24.75|1|1|0.3157894736842105|4|3|2|22|2|0.9079080710667886|0.3269337383103696|3.549297892125967|-0.0862317653771954|1|0|False|1|1
37693|1-[2-(dimethylamino)ethyl]-3-methyl-3-phenylindol-2-one|CN(C)CCN1C(=O)C(C)(c2ccccc2)c2ccccc21|22|294.398|2.900800000000001|23.55|2|0|0.3157894736842105|4|3|2|22|2|0.8654246500547748|0.3311075624966982|2.667952234557728|-0.4584931743351044|1|0|False|1|1
37694|diethyl-[2-(3-methyl-2-oxo-3-phenylindol-1-yl)ethyl]azanium;chloride|CC[NH+](CC)CCN1C(=O)C(C)(c2ccccc2)c2ccccc21|24|323.4600000000001|2.2639000000000014|24.75|1|1|0.3809523809523809|6|3|2|24|2|0.8665058897272059|0.3524754274361565|3.691598770836979|-0.1315769794424292|1|0|False|1|1
37695|1-[2-(diethylamino)ethyl]-3-methyl-3-phenylindol-2-one|CCN(CC)CCN1C(=O)C(C)(c2ccccc2)c2ccccc21|24|322.45200000000006|3.6810000000000014|23.55|2|0|0.3809523809523809|6|3|2|24|2|0.8097806994480824|0.3540325874478326|2.730276598891278|-0.6021800628132624|1|0|False|1|1
37696|3-methyl-3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)indol-2-one;chloride|CC1(c2ccccc2)C(=O)N(CC[NH+]2CCCCC2)c2ccccc21|25|335.471|2.4080000000000004|24.750000000000004|1|1|0.4090909090909091|4|4|2|25|2|0.91178605622881|0.3458128794852194|3.865597931964283|-0.124000868669336|1|0|False|1|1
37697|3-methyl-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one|CC1(c2ccccc2)C(=O)N(CCN2CCCCC2)c2ccccc21|25|334.463|3.8251000000000026|23.550000000000004|2|0|0.4090909090909091|4|4|2|25|2|0.8483733714264289|0.34688692475238|2.6584959298568016|-0.564710655748376|1|0|False|1|1
37698|3-methyl-1-(2-morpholin-4-ium-4-ylethyl)-3-phenylindol-2-one;chloride|CC1(c2ccccc2)C(=O)N(CC[NH+]2CCOCC2)c2ccccc21|25|337.44300000000004|1.2543000000000006|33.980000000000004|2|1|0.3809523809523809|4|4|2|25|2|0.9112427193591928|0.4389696534879531|3.9107724314374135|-0.2495982605588119|1|0|False|1|1
37699|3-methyl-1-(2-morpholin-4-ylethyl)-3-phenylindol-2-one|CC1(c2ccccc2)C(=O)N(CCN2CCOCC2)c2ccccc21|25|336.435|2.671400000000001|32.78|3|0|0.3809523809523809|4|4|2|25|2|0.8605028945400309|0.4567905518075975|2.7206082586239244|-0.7517540619753719|1|0|False|1|1
37700|diethyl-[3-(3-methyl-2-oxo-3-phenylindol-1-yl)propyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCCN1C(=O)C(C)(c2ccccc2)c2ccccc21|25|337.4870000000001|2.6540000000000017|24.75|1|1|0.4090909090909091|7|3|2|25|2|0.8253772385396997|0.3583370813813751|3.678902302762306|-0.174610618523052|1|0|False|1|1
37701|1-[3-(diethylamino)propyl]-3-methyl-3-phenylindol-2-one|CCN(CC)CCCN1C(=O)C(C)(c2ccccc2)c2ccccc21|25|336.47900000000004|4.071100000000003|23.55|2|0|0.4090909090909091|7|3|2|25|2|0.7607580013971811|0.3587027823020681|2.7301560405737906|-0.6793163101114517|1|0|False|1|1
37703|cyclohexyl-(2-hydroxy-2-phenylethyl)-(2-phenylethyl)azanium;chloride|OC(C[NH+](CCc1ccccc1)C1CCCCC1)c1ccccc1|24|324.488|3.1803000000000017|24.67|1|2|0.4545454545454545|7|3|2|24|4|0.8032027542441686|0.3596384634165171|3.682058116592108|-0.00293709592825|1|0|False|1|1
37704|2-[cyclohexyl(2-phenylethyl)amino]-1-phenylethanol|OC(CN(CCc1ccccc1)C1CCCCC1)c1ccccc1|24|323.48|4.597400000000005|23.47|2|1|0.4545454545454545|7|3|2|24|2|0.8048885574463932|0.4222235102220893|2.399169461041554|-0.7020261333151248|1|0|False|1|1
37707|[2-[3,4-bis(carboxymethyl)phenyl]-1-carboxyethyl]azanium;chloride|[NH3+]C(Cc1ccc(CC(=O)O)c(CC(=O)O)c1)C(=O)O|20|282.272|-0.821599999999999|139.54|3|4|0.3076923076923077|7|1|1|20|2|0.514795504728491|0.2630747545162306|3.347564584743308|0.3007872424921251|0|0|False|1|1
37708|2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid|NC(Cc1ccc(CC(=O)O)c(CC(=O)O)c1)C(=O)O|20|281.26399999999995|-0.1048000000000002|137.92000000000002|4|4|0.3076923076923077|7|1|1|20|2|0.5468454721900872|0.3112378314343458|2.637413641347081|0.5774888412264001|1|0|False|1|1
37711|[3-(3,4-dihydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium;chloride|[NH3+]C(Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1|21|288.323|0.9941999999999994|94.40000000000002|4|3|0.1875|5|2|2|21|2|0.5647307293571121|0.6426030694679327|2.9665829364623484|0.3402181429829618|1|0|True|1|1
37713|2,6-dichloro-4-nitroaniline;1,2,3,4,5-pentachloro-6-nitrobenzene|O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|14|295.336|4.8618|43.14|2|0|0.0|1|1|1|14|0|0.3211574810089493|0.2232450588648654|2.6265913549229083|-0.5273852440500072|1|0|False|1|1
37718|disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;chloride|CCN(CC)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1|36|485.5600000000003|2.5897999999999994|99.65|6|0|0.2758620689655172|8|4|2|36|0|0.2810031286946181|0.6465918659522157|3.501983417155609|-0.2434154799934416|1|0|False|1|1
37719|[9-(2,4-dicarboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium|CCN(CC)c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|36|487.5760000000003|5.259200000000003|93.99|4|2|0.2758620689655172|8|4|2|36|0|0.2601359925761127|0.8215055949091643|2.93756018638638|-0.1579548124741555|0|1|False|1|1
37724|2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;3-(3-chloro-4-methylphenyl)-1,1-dimethylurea|CCNc1nc(NC(C)(C)C)nc(SC)n1|16|241.364|2.2357|62.73|6|2|0.7|4|1|1|16|0|0.788246002039414|0.4620238634645263|2.695621820607723|-1.523930037371481|1|0|False|1|1
37725|8-chloro-3-methyl-1-phenyl-5H-2,3-benzodiazepin-4-one|CN1N=C(c2ccccc2)c2cc(Cl)ccc2CC1=O|20|284.74600000000004|3.1069000000000013|32.67|2|0|0.125|1|3|2|20|0|0.7918648952245753|0.2895467461993284|2.196489074743665|-0.7814592079566399|1|0|False|1|1
37726|dimethyl-[3-(3-methyl-2-oxo-3-phenylindol-1-yl)propyl]azanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCCN1C(=O)C(C)(c2ccccc2)c2ccccc21|23|309.43300000000005|1.8738000000000008|24.75|1|1|0.35|5|3|2|23|2|0.8959898185187887|0.3424789197586563|3.536016808390233|-0.098524472917926|1|0|False|1|1
37727|1-[3-(dimethylamino)propyl]-3-methyl-3-phenylindol-2-one|CN(C)CCCN1C(=O)C(C)(c2ccccc2)c2ccccc21|23|308.42500000000007|3.290900000000001|23.55|2|0|0.35|5|3|2|23|2|0.8460091898369241|0.3453621496711101|2.6658094711121283|-0.5032089653842302|1|0|False|1|1
37729|3-methyl-3-phenyl-1-(3-piperidin-1-ylpropyl)indol-2-one|CC1(c2ccccc2)C(=O)N(CCCN2CCCCC2)c2ccccc21|26|348.49000000000007|4.215200000000004|23.550000000000004|2|0|0.4347826086956521|5|4|2|26|2|0.8077798310732442|0.3606637626016689|2.66304126483646|-0.5738277938160536|1|0|False|1|1
37730|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-2H-isoquinolin-2-ium-3-one;chloride|COc1ccc(CC2=c3cc(OC)c(OC)cc3=CC(=O)[NH+]2C)cc1OC|27|370.4250000000001|-0.0926999999999984|58.43000000000001|5|1|0.2857142857142857|6|3|2|27|2|0.7701921229933323|0.7648162098964821|3.678330571218919|0.2758741843885741|1|0|False|1|1
37731|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-3-one|COc1ccc(Cc2c3cc(OC)c(OC)cc3cc(=O)n2C)cc1OC|27|369.41700000000014|3.1637000000000013|58.92|6|0|0.2857142857142857|6|3|3|27|0|0.6679865412564708|0.6983843079913717|2.364914884914944|0.0531619625825259|1|0|False|1|1
37737|5-hexyl-2,4-dihydroxybenzaldehyde|CCCCCCc1cc(C=O)c(O)cc1O|16|222.284|3.0331000000000023|57.53|3|2|0.4615384615384615|6|1|1|16|0|0.574226776584593|0.4127343703633898|2.314851272551129|1.1143756993947376|1|0|False|1|1
37739|8-chloro-5-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1-benzoxepin-5-ol|CN(C)CCCC1(O)CCCOc2cc(Cl)ccc21|19|283.799|3.0420000000000016|32.7|3|1|0.6|4|2|1|19|2|0.921854978069897|0.3658915034340541|3.0454057154598404|0.255843301083842|1|0|False|1|1
37741|3-(8-chloro-2,3-dihydro-1-benzoxepin-5-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1=CCCOc2cc(Cl)ccc21|18|265.784|3.8477000000000032|12.47|2|0|0.4666666666666667|4|2|1|18|0|0.8200027130303059|0.1990229120946033|2.53073488300549|-0.0527630767304943|1|0|False|1|1
37743|8-chloro-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one|O=C1c2ccc(Cl)cc2OCCC1CN1CCCCC1|20|293.79400000000004|3.407300000000002|29.54|3|0|0.5625|2|3|1|20|2|0.8367740315538337|0.2663903698417577|2.728562367637057|-0.338502416095855|1|0|False|1|1
37747|(5S)-8-chloro-5-phenyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-ol|OC1(c2ccccc2)c2ccc(Cl)cc2OCCC1CN1CCCCC1|26|371.9080000000002|4.460500000000004|32.7|3|1|0.4545454545454545|3|4|2|26|4|0.8640830481574688|0.537707155118661|3.219515194379144|-0.0113017734661807|1|0|False|1|1
37748|2-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide|CN1CCc2c(cccc2NC(=O)c2ccccc2Cl)C1|21|300.78900000000004|3.5802000000000023|32.34|2|1|0.2352941176470588|2|3|2|21|0|0.9192001636241977|0.3772441278293482|1.9208374665860168|-1.548311948086657|1|0|False|1|1
37749|2-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide|CN1CCc2c(cccc2NC(=O)c2ccccc2Br)C1|21|345.24|3.689300000000002|32.34|2|1|0.2352941176470588|2|3|2|21|0|0.900432198319967|0.3946615226476401|2.007096697355246|-1.3583639615511809|1|0|False|1|1
37751|4-(3-chlorophenoxy)butanamide|NC(=O)CCCOc1cccc(Cl)c1|14|213.664|1.9843|52.32000000000001|2|1|0.3|5|1|1|14|0|0.7609012234552962|0.3159969283797439|1.6744545501891783|-1.449539763431607|1|0|False|1|1
37753|2-[(8-chloro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-dimethylethanamine|CN(C)CCON=C1CCCOc2cc(Cl)ccc21|19|282.771|2.794900000000001|34.06|4|0|0.5|4|2|1|19|0|0.6289953657885241|0.3588240915844705|2.598300225575798|-0.7287804333013157|1|0|False|1|1
37757|8-chloro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine|CNC1CCCOc2cc(Cl)ccc21|14|211.692|2.773100000000001|21.26|2|1|0.4545454545454545|1|2|1|14|2|0.7715483624515543|0.2044283993186161|2.6077051950730343|-0.135202124121|1|0|False|1|1
37758|(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-dimethylazanium;chloride|C[NH+](C)C1CCCOc2cc(Cl)ccc21|15|226.72700000000003|1.6982|13.670000000000002|1|1|0.5|1|2|1|15|2|0.7698239517279966|0.1553035572455222|3.892292233679319|-0.1657956405775333|1|0|False|1|1
37759|8-chloro-N,N-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine|CN(C)C1CCCOc2cc(Cl)ccc21|15|225.719|3.115300000000002|12.47|2|0|0.5|1|2|1|15|2|0.7283854793301385|0.1554196173801836|2.74504278312987|-0.3229960543225333|1|0|False|1|1
37761|8-chloro-N-methyl-N-prop-2-enyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine|C=CCN(C)C1CCCOc2cc(Cl)ccc21|17|251.757|3.671500000000002|12.47|2|0|0.4285714285714285|3|2|1|17|2|0.7603677098679279|0.1858356707326951|3.000624460452223|-0.5824790489287647|1|0|False|1|1
37763|8-chloro-N-methyl-N-prop-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine|C#CCN(C)C1CCCOc2cc(Cl)ccc21|17|249.741|3.1187000000000022|12.47|2|0|0.4285714285714285|2|2|1|17|2|0.7471125640676874|0.1711895958073744|3.137557152759914|-0.7929264447242352|1|0|False|1|1
37766|chrysen-6-ol|Oc1cc2c3ccccc3ccc2c2ccccc12|19|244.293|4.8518000000000026|20.23|1|1|0.0|0|4|4|19|0|0.4382001128928585|0.2321702575391948|1.7339607567113315|0.273347615158979|1|0|False|1|1
37769|6,7-dimethoxy-N'-[2-(2-methoxyphenoxy)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-carboximidamide;bromide|COc1cc2c(cc1OC)C[NH+](C(N)=NCCOc1ccccc1OC)CC2|28|386.47200000000015|1.0471000000000004|79.74000000000001|5|2|0.3809523809523809|7|3|2|28|2|0.4224226185048449|0.8272355371381451|3.6374188848127904|-0.1211292474174321|1|0|False|1|1
37770|6,7-dimethoxy-N'-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide|COc1cc2c(cc1OC)CN(C(N)=NCCOc1ccccc1OC)CC2|28|385.4640000000001|2.4642|78.54|5|1|0.3809523809523809|7|3|2|28|0|0.4481436635167445|0.8364500634086609|2.3726056215857394|-0.4764090325681464|1|0|False|1|1
37771|1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-methyl-2H-isoquinolin-2-ium-3-one;chloride|CCOc1ccc(CC2=c3cc(OCC)c(OCC)cc3=CC(=O)[NH+]2C)cc1OCC|31|426.5330000000002|1.467700000000001|58.43000000000001|5|1|0.4|10|3|2|31|2|0.6236259086862854|0.6303803425258708|3.7240794535668496|0.042735559981242|1|0|False|1|1
37772|1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-methylisoquinolin-3-one|CCOc1ccc(Cc2c3cc(OCC)c(OCC)cc3cc(=O)n2C)cc1OCC|31|425.5250000000002|4.724100000000004|58.92|6|0|0.4|10|3|3|31|0|0.4702401228712763|0.5585924935797905|2.5343334118252088|-0.1512396009466064|1|0|False|1|1
37775|1-(2-phenyl-1,3-benzothiazol-5-yl)ethanone|CC(=O)c1ccc2sc(-c3ccccc3)nc2c1|18|253.326|4.165900000000003|29.96|3|0|0.0666666666666666|2|3|3|18|0|0.6416009843345407|0.3983589365347197|1.7646887987729816|-1.808698306596722|1|0|False|1|1
37785|(4R,5R)-4,5-dihydrobenzo[a]pyrene-4,5-diol|OC1c2cccc3ccc4c5ccccc5cc(c4c23)C1O|22|286.33|4.226600000000004|40.46|2|2|0.1|0|5|4|22|4|0.4749473267064725|0.3472345486040208|3.0835400464139813|0.591323297098982|1|0|False|1|1
37786|18-oxahexacyclo[10.7.2.03,8.09,20.016,21.017,19]henicosa-1,3,5,7,9(20),10,12(21),13,15-nonaene|c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C2OC12|21|268.315|5.272200000000003|12.53|1|0|0.1|0|6|4|21|4|0.3123610476679649|0.1801258285258411|3.102890632461592|0.4854273648866477|0|0|False|1|1
37788|2-[5-(4-chlorobenzoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1ccc(Cl)cc1)OCO3|26|371.77600000000007|3.647420000000001|77.76|5|1|0.1578947368421052|3|4|3|26|0|0.7599987546582938|0.8437255185502185|2.3336800690210904|-0.5023490965389423|1|0|False|1|1
37789|2-[5-(4-fluorobenzoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1ccc(F)cc1)OCO3|26|355.3210000000001|3.133120000000001|77.76|5|1|0.1578947368421052|3|4|3|26|0|0.7809687061239396|0.8297774418691001|2.3385774346691406|-0.5887666589462113|1|0|False|1|1
37790|2-[6-methyl-5-(4-methylbenzoyl)-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc4c(cc32)OCO4)cc1|26|351.3580000000001|3.3024400000000016|77.76|5|1|0.2|3|4|3|26|0|0.7832783129454892|0.8276233253369196|2.320298614858814|-0.3850172468639808|1|0|False|1|1
37799|2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoic acid|O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1|22|384.251|2.423300000000001|83.47|3|2|0.1333333333333333|6|2|2|22|2|0.80151246081534|0.7019788816247787|2.169028193553782|-0.8874280321974317|1|0|False|1|1
37800|2-[6-methyl-5-(3-phenylprop-2-enoyl)-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)C=Cc1ccccc1)OCO3|27|363.3690000000001|3.6591200000000015|77.76|5|1|0.1428571428571428|4|4|3|27|0|0.7159743822164042|0.8834416277138465|2.528010876922938|0.0064857538526629|1|0|False|1|1
37801|2-(3-phenyl-1-benzofuran-7-yl)propanoic acid|CC(C(=O)O)c1cccc2c(-c3ccccc3)coc12|20|266.296|4.287900000000002|50.44|2|1|0.1176470588235294|3|3|3|20|2|0.7690116277423242|0.4843770593823107|2.557667449306747|0.04054050445726|1|0|False|1|1
37802|2-(3,4-dimethoxyphenyl)-2-(dimethylamino)acetonitrile|COc1ccc(C(C#N)N(C)C)cc1OC|16|220.272|1.83008|45.49|4|0|0.4166666666666667|4|1|1|16|2|0.7762105059725857|0.3571228435490178|2.752030079362504|-0.3614277190897187|1|0|False|1|1
37803|1,4-dichloro-2-(2-chlorophenyl)benzene|Clc1ccc(Cl)c(-c2ccccc2Cl)c1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.559875975946774|-1.0482217383768733|0|0|False|1|1
37804|2,4-dichloro-1-(2-chlorophenyl)benzene|Clc1ccc(-c2ccccc2Cl)c(Cl)c1|15|257.547|5.313800000000001|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.5263056462764446|-1.15647665391474|0|0|False|1|1
37805|1,3-dichloro-5-(2-chlorophenyl)benzene|Clc1cc(Cl)cc(-c2ccccc2Cl)c1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.6493287231995222|-0.9724124440610732|0|0|False|1|1
37806|1,2-dichloro-4-(3-chlorophenyl)benzene|Clc1cccc(-c2ccc(Cl)c(Cl)c2)c1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.5000704814412789|-1.26104708295374|0|0|False|1|1
37807|1,2,4-trichloro-5-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|1.9011354781616256|-0.932890217771706|0|0|False|1|1
37808|2-[(2-ethyl-1-benzofuran-3-yl)methyl]-4,5-dihydro-1H-imidazole|CCc1oc2ccccc2c1CC1=NCCN1|17|228.295|2.5394000000000005|37.53|3|1|0.3571428571428571|3|3|2|17|0|0.8762000088335749|0.4760502738060764|2.71613550491748|-0.0314332480768647|1|0|False|1|1
37809|N,N-dimethyl-3-(3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)propan-1-amine|CN(C)CCCn1c2c(c3ccccc31)CCN(C)CC2|21|285.43500000000006|2.623400000000001|11.41|3|0|0.5555555555555556|4|3|2|21|0|0.8553640289189438|0.3421533438204049|2.2383390050475533|-0.9930026434839856|1|0|True|1|1
37810|3-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N,N-dimethylpropan-1-amine|Cc1ccc2c(c1)c1c(n2CCCN(C)C)CCN(C)CC1|22|299.46200000000005|2.931820000000001|11.41|3|0|0.5789473684210527|4|3|2|22|0|0.8598092838611979|0.3483379381195267|2.3272149204621897|-1.1427650159985774|1|0|True|1|1
37811|2-(6,7-dihydro-[1]benzoxepino[5,4-b]indol-12-yl)-N,N-dimethylethanamine|CN(C)CCn1c2c(c3ccccc31)CCOc1ccccc1-2|23|306.409|3.804800000000003|17.4|3|0|0.3|3|4|3|23|0|0.7320065692330241|0.4036635827451302|2.252643791343525|-0.5693489451329955|1|0|False|1|1
37812|N,N-dimethyl-2-(9-methyl-6,7-dihydro-[1]benzoxepino[5,4-b]indol-12-yl)ethanamine|Cc1ccc2c(c1)c1c(n2CCN(C)C)-c2ccccc2OCC1|24|320.4360000000001|4.113220000000003|17.4|3|0|0.3333333333333333|3|4|3|24|0|0.7223044503444419|0.4099313354636039|2.3372595598428614|-0.7653603455631206|1|0|False|1|1
37813|3-(6,7-dihydro-[1]benzoxepino[5,4-b]indol-12-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCn1c2c(c3ccccc31)CCOc1ccccc1-2|24|320.43600000000004|4.194900000000003|17.4|3|0|0.3333333333333333|4|4|3|24|0|0.7168163945152494|0.4322083288441294|2.2549804962977102|-0.5681412296197458|1|0|False|1|1
37814|N,N-dimethyl-3-(9-methyl-6,7-dihydro-[1]benzoxepino[5,4-b]indol-12-yl)propan-1-amine|Cc1ccc2c(c1)c1c(n2CCCN(C)C)-c2ccccc2OCC1|25|334.4630000000001|4.503320000000004|17.4|3|0|0.3636363636363636|4|4|3|25|0|0.6986315554769845|0.4385261135767797|2.338318543868951|-0.7563604826531958|1|0|False|1|1
37815|3-(9-chloro-6,7-dihydro-[1]benzoxepino[5,4-b]indol-12-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCn1c2c(c3cc(Cl)ccc31)CCOc1ccccc1-2|25|354.88100000000014|4.8483000000000045|17.4|3|0|0.3333333333333333|4|4|3|25|0|0.6660804417312406|0.4469773392730869|2.350895466945873|-0.891350643941996|1|0|False|1|1
37822|2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxymethyl]butanoic acid|CCC(COCCOc1c(I)cc(I)c(NC(C)=O)c1I)C(=O)O|24|673.0230000000001|3.9650000000000025|84.86|4|2|0.4666666666666667|9|1|1|24|2|0.3067505603342629|0.4598511714651054|3.410367605678608|-0.3748760222076986|0|0|False|1|1
37824|5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine|CN1CCN(C2CCCc3sc4ncncc4c32)CC1|20|288.42000000000013|2.3161000000000005|32.260000000000005|5|0|0.6|1|4|2|20|2|0.8059238692265088|0.4244989034811795|3.156062934107407|-1.4783743257428903|1|0|False|1|1
37825|10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]indol-10-ol|OC1(c2cccc(Cl)c2)C2=NCCCN2c2ccccc21|21|298.773|3.198100000000001|35.830000000000005|3|1|0.2352941176470588|1|4|2|21|2|0.8774322566217464|0.4399040802001772|3.131627397530595|-0.3970509798219857|1|0|False|1|1
37828|1-bromo-2-(bromomethyl)naphthalene|BrCc1ccc2ccccc2c1Br|13|299.993|4.497200000000002|0.0|0|0|0.0909090909090909|1|2|2|13|0|0.6803528732844364|0.2636015869647679|2.008656797825873|-0.379380050210146|1|0|False|1|1
37831|4-(diethylamino)-1-[7-[4-(diethylamino)butanoyl]-9H-thioxanthen-2-yl]butan-1-one|CCN(CC)CCCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCCN(CC)CC)ccc1S2|34|480.7180000000004|6.351400000000008|40.620000000000005|5|0|0.5172413793103449|14|3|2|34|0|0.2514340895558692|0.4849748417569578|2.744948400115323|-0.5569700443788738|0|0|False|1|1
37832|3-bromo-4-methyl-1H-quinolin-2-one|Cc1c(Br)c(=O)[nH]c2ccccc12|13|238.08400000000003|2.5990200000000003|32.86|1|1|0.1|0|2|2|13|0|0.7512513499660264|0.2616913381003176|2.069739750008827|-0.3455524209673691|1|0|False|1|1
37833|2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol;chloride|COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CC[N+]1(C)C|25|342.41500000000013|3.011700000000002|58.92|4|2|0.4|2|4|2|25|2|0.8239342622955291|0.6559564751142983|3.5220492903735927|2.159699287636616|1|0|False|1|1
37834|2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol|COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CC[N+]1(C)C|25|342.41500000000013|3.011700000000002|58.92|4|2|0.4|2|4|2|25|2|0.8239342622955291|0.6559564751142983|3.5220492903735927|2.159699287636616|1|0|False|1|1
37836|3-methyl-2,3-dihydro-[1,2]oxazolo[3,2-b]quinazolin-9-one|CC1COn2c1nc1ccccc1c2=O|15|202.213|0.9422|44.120000000000005|4|0|0.2727272727272727|0|3|2|15|2|0.6382924368262395|0.3785721231649094|3.3352279607429534|-0.2025247213445066|1|0|False|1|1
37840|1,3,5-tribromo-2-[2-(2,4,6-tribromophenoxy)ethoxy]benzene|Brc1cc(Br)c(OCCOc2c(Br)cc(Br)cc2Br)c(Br)c1|22|687.6400000000001|7.719400000000003|18.46|2|0|0.1428571428571428|5|2|2|22|0|0.3001288409765404|0.3132273460482458|2.2941436449437287|-0.1497233283164136|0|0|False|1|1
37841|1,3-dibromo-5-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]-2-methoxybenzene|COc1c(Br)cc(C(C)(C)c2cc(Br)c(OC)c(Br)c2)cc1Br|23|571.9290000000001|7.079700000000003|18.46|2|0|0.2941176470588235|4|2|2|23|0|0.3904696181236547|0.347055046324049|2.503298024884371|-0.0564800193980391|0|0|False|1|1
37843|9-[3-[benzyl(propan-2-yl)amino]-2-hydroxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one|Cc1cc2c(O)c3c(=O)ccoc3c(OCC(O)CN(Cc3ccccc3)C(C)C)c2o1|32|437.4920000000002|4.203520000000004|96.28|7|2|0.32|8|4|4|32|2|0.426342206445821|0.6784072777447978|3.3695048133152943|0.2522656610657633|1|1|False|1|1
37845|4-hydroxy-9-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylfuro[3,2-g]chromen-5-one|Cc1cc2c(O)c3c(=O)ccoc3c(OCC(O)CNC(C)C)c2o1|25|347.3670000000001|2.29092|105.07|7|3|0.3888888888888889|6|3|3|25|2|0.6281111244772212|0.6541260893501981|3.456548955925432|0.9586491608025616|1|0|False|1|1
37846|4-(cyclopentylmethyl)benzoic acid|O=C(O)c1ccc(CC2CCCC2)cc1|15|204.26899999999995|3.117500000000001|37.3|1|1|0.4615384615384615|3|2|1|15|0|0.8209190269404236|0.2247020150434759|1.591401812900518|0.0829878760938133|1|0|False|1|1
37847|4-(3-cyclopentylpropyl)benzoic acid|O=C(O)c1ccc(CCCC2CCCC2)cc1|17|232.32299999999995|3.897700000000003|37.3|1|1|0.5333333333333333|5|2|1|17|0|0.8356180546547831|0.2507369115667147|1.6698854201451088|0.2062553382874588|1|0|False|1|1
37848|4-(2-bicyclo[2.2.1]heptanylmethyl)benzoic acid|O=C(O)c1ccc(CC2CC3CCC2C3)cc1|17|230.307|3.363500000000002|37.3|1|1|0.5333333333333333|3|3|1|17|6|0.8640580438851198|0.2311004790060551|3.5684779774669373|0.5258484652154294|1|0|False|1|1
37869|N-[4-(benzenesulfonyl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide|Cc1cc(S(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)C(F)(F)F|24|379.3810000000001|3.0893200000000007|80.31|4|1|0.1428571428571428|4|2|2|24|0|0.8853009520822289|0.7826829783495046|2.161030880913096|-1.4907280982711166|1|0|False|1|1
37870|5-phenyl-1-prop-2-enylimidazolidine-2,4-dione|C=CCN1C(=O)NC(=O)C1c1ccccc1|16|216.24|1.4655|49.41|2|1|0.1666666666666666|3|2|1|16|2|0.6140078970273504|0.286708089497024|2.7477284693446133|-0.5814605823448749|1|0|False|1|1
37875|2-piperidin-1-yl-1-[7-(2-piperidin-1-ylacetyl)-9H-xanthen-2-yl]ethanone|O=C(CN1CCCCC1)c1ccc2c(c1)Cc1cc(C(=O)CN3CCCCC3)ccc1O2|32|432.5640000000004|4.720300000000005|49.85000000000001|5|0|0.4814814814814814|6|5|2|32|0|0.5277066516165043|0.6858693408644229|2.418265997715085|-0.5028077011661408|1|1|False|1|1
37876|[2-[7-[2-(dimethylazaniumyl)acetyl]-9H-xanthen-2-yl]-2-oxoethyl]-dimethylazanium;dichloride|C[NH+](C)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)C[NH+](C)C)ccc1O2|26|354.45000000000005|0.0375000000000016|52.25|3|2|0.3333333333333333|6|3|2|26|0|0.6147542208466267|0.6211757848227609|3.9024583356175055|0.0179356999640307|1|0|False|1|1
37877|2-(dimethylamino)-1-[7-[2-(dimethylamino)acetyl]-9H-xanthen-2-yl]ethanone|CN(C)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(C)C)ccc1O2|26|352.434|2.871700000000001|49.85000000000001|5|0|0.3333333333333333|6|3|2|26|0|0.6386580544993024|0.6433186201646723|2.5155929510021213|-0.2536152633258538|1|0|False|1|1
37881|(3,5-dihydroxyphenyl)-phenylmethanone|O=C(c1ccccc1)c1cc(O)cc(O)c1|16|214.22|2.3288|57.53|3|2|0.0|2|2|2|16|0|0.7541182695139826|0.4878352624740009|1.7878930907329469|0.2700037000286874|1|0|False|1|1
37882|2-[[7-[2-(dimethylamino)ethoxy]-9H-xanthen-2-yl]oxy]-N,N-dimethylethanamine|CN(C)CCOc1ccc2c(c1)Cc1cc(OCCN(C)C)ccc1O2|26|356.46600000000007|3.2639000000000022|34.17|5|0|0.4285714285714285|8|3|2|26|0|0.6188212777682146|0.5672391948150459|2.3499386370728086|-0.3220641194562385|1|0|False|1|1
37883|(7-butoxy-3-methyl-4-oxo-2-phenylchromen-8-yl)methyl-dimethylazanium;chloride|CCCCOc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1C[NH+](C)C|27|366.4810000000001|3.591820000000002|43.88|3|1|0.3478260869565217|7|3|3|27|0|0.6500567774197165|0.6883522396904137|2.975713816089033|0.1919116047679889|1|0|False|1|1
37884|7-butoxy-8-[(dimethylamino)methyl]-3-methyl-2-phenylchromen-4-one|CCCCOc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C|27|365.4730000000001|5.008920000000005|42.68|4|0|0.3478260869565217|7|3|3|27|0|0.5521476148715619|0.6664533836573083|2.3037581480728395|0.0176788932702481|0|0|False|1|1
37885|(7-ethoxy-3-methyl-4-oxo-2-phenylchromen-8-yl)methyl-dimethylazanium;chloride|CCOc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1C[NH+](C)C|25|338.4270000000001|2.8116200000000005|43.88|3|1|0.2857142857142857|5|3|3|25|0|0.7779233713529572|0.6632700494283184|2.987306620792026|0.112954825618188|1|0|False|1|1
37886|8-[(dimethylamino)methyl]-7-ethoxy-3-methyl-2-phenylchromen-4-one|CCOc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C|25|337.4190000000001|4.228720000000004|42.68|4|0|0.2857142857142857|5|3|3|25|0|0.6986745120472586|0.6450604880783171|2.2577547526601585|-0.075216502799372|1|0|False|1|1
37887|(7-ethoxy-2,3-dimethyl-4-oxochromen-8-yl)methyl-dimethylazanium;chloride|CCOc1ccc2c(=O)c(C)c(C)oc2c1C[NH+](C)C|20|276.356|1.4530399999999997|43.88|3|1|0.4375|4|2|2|20|0|0.9190521481822308|0.5410452086614271|3.3188978466734893|0.0752403250699299|1|0|False|1|1
37888|8-[(dimethylamino)methyl]-7-ethoxy-2,3-dimethylchromen-4-one|CCOc1ccc2c(=O)c(C)c(C)oc2c1CN(C)C|20|275.348|2.870140000000001|42.68|4|0|0.4375|4|2|2|20|0|0.860205457697434|0.5331777174146614|2.373182462058102|-0.1599738354520199|1|0|False|1|1
37889|(7-methoxy-2,3-dimethyl-4-oxochromen-8-yl)methyl-dimethylazanium;chloride|COc1ccc2c(=O)c(C)c(C)oc2c1C[NH+](C)C|19|262.32899999999995|1.06294|43.88|3|1|0.4|3|2|2|19|0|0.8993712896432151|0.5013931564750422|3.3594978123027985|0.399204662015979|1|0|False|1|1
37890|8-[(dimethylamino)methyl]-7-methoxy-2,3-dimethylchromen-4-one|COc1ccc2c(=O)c(C)c(C)oc2c1CN(C)C|19|261.321|2.4800400000000007|42.68|4|0|0.4|3|2|2|19|0|0.8509803565686184|0.4961852126081423|2.358152110945332|0.1516108088349789|1|0|False|1|1
37891|(2,3-dimethyl-4-oxochromen-6-yl)methyl-dimethylazanium;chloride|Cc1oc2ccc(C[NH+](C)C)cc2c(=O)c1C|17|232.303|1.0543399999999996|34.650000000000006|2|1|0.3571428571428571|2|2|2|17|0|0.8397455166428278|0.3451126274533664|3.3820267825094525|0.1750331079172529|1|0|False|1|1
37892|6-[(dimethylamino)methyl]-2,3-dimethylchromen-4-one|Cc1oc2ccc(CN(C)C)cc2c(=O)c1C|17|231.295|2.4714400000000003|33.45|3|0|0.3571428571428571|2|2|2|17|0|0.795759199187651|0.359896248089991|2.1849876520746694|-0.5372127708548058|1|0|False|1|1
37893|7,8-dimethylfluoranthene|Cc1ccc2c(c1C)-c1cccc3cccc-2c13|18|230.31000000000003|5.104040000000004|0.0|0|0|0.1111111111111111|0|4|3|18|0|0.3938151155817476|0.258235039344906|1.957999745518542|-0.0223570604078555|0|0|False|1|1
37895|N-(2-morpholin-4-ylethyl)-2-(1-phenylethylideneamino)oxyacetamide|CC(=NOCC(=O)NCCN1CCOCC1)c1ccccc1|22|305.378|0.8756000000000004|63.16|5|1|0.5|7|2|1|22|0|0.5997760185071284|0.5260843109963707|2.1184812898790657|-1.9367287508355813|1|0|False|1|1
37896|1-morpholin-4-yl-2-(1-phenylethylideneamino)oxyethanone|CC(=NOCC(=O)N1CCOCC1)c1ccccc1|19|262.309|1.2859999999999996|51.13|4|0|0.4285714285714285|4|2|1|19|0|0.6065732252073645|0.3806461843760473|2.07033593653151|-1.6123693109862525|1|0|False|1|1
37897|1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylideneamino)oxyethanone|CC(=NOCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1|29|395.4590000000002|2.5003|63.60000000000001|6|0|0.3636363636363636|6|4|2|29|0|0.5555421469398049|0.6529548345967193|2.252163926046112|-1.2563262850657655|1|0|False|1|1
37898|1-(4-methylpiperazin-1-yl)-2-(1-phenylethylideneamino)oxyethanone|CC(=NOCC(=O)N1CCN(C)CC1)c1ccccc1|20|275.352|1.2011999999999998|45.14|4|0|0.4666666666666667|4|2|1|20|0|0.6125245575406455|0.3735054485175033|2.057233204298321|-1.3988064564739902|1|0|False|1|1
37900|2-[1-(4-aminophenyl)ethylideneamino]oxy-1-morpholin-4-ylethanone|CC(=NOCC(=O)N1CCOCC1)c1ccc(N)cc1|20|277.324|0.8681999999999995|77.14999999999999|5|1|0.4285714285714285|4|2|1|20|0|0.5030427837687692|0.5025944841121195|2.2420793581444745|-1.5014276923676249|1|0|False|1|1
37904|(3-chlorophenyl)-thiophen-2-yliodanium;chloride|Clc1cccc([I+]c2cccs2)c1|13|321.59|0.5298999999999996|0.0|1|0|0.0|2|2|2|13|0|0.7080904826979114|0.307270526995653|3.046354729765911|-1.3078348264188535|1|0|False|1|1
37905|(3-chlorophenyl)-thiophen-2-yliodanium|Clc1cccc([I+]c2cccs2)c1|13|321.59|0.5298999999999996|0.0|1|0|0.0|2|2|2|13|0|0.7080904826979114|0.307270526995653|3.046354729765911|-1.3078348264188535|1|0|False|1|1
37907|1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one|CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1|20|292.766|3.729300000000002|44.120000000000005|4|0|0.3333333333333333|4|2|2|20|2|0.8622594770545061|0.5504890114942399|2.936327118059048|-0.89792600822064|1|0|False|1|1
37910|4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethoxy]benzamide|Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1|25|344.41100000000006|1.50222|93.81|5|3|0.3157894736842105|10|2|2|25|2|0.5680521002826907|0.5513606721348433|2.3896011109963258|-0.9028151981674788|1|0|False|1|1
37912|N-(2-chloroethyl)-N-methyl-4-phenyldiazenylaniline|CN(CCCl)c1ccc(N=Nc2ccccc2)cc1|19|273.76700000000005|4.777000000000004|27.96|3|0|0.2|5|2|2|19|0|0.5691790235914349|0.4253903445919386|2.3126788735944466|-1.0779588079590945|1|0|True|1|1
37913|2-[[4-[2-chloroethyl(methyl)amino]-2-methylphenyl]diazenyl]benzoic acid|Cc1cc(N(C)CCCl)ccc1N=Nc1ccccc1C(=O)O|23|331.8030000000001|4.783620000000004|65.26|4|1|0.2352941176470588|6|2|2|23|0|0.6113512349999795|0.770625743388703|2.55461597489691|-1.0858214446268917|1|0|True|1|1
37914|4-amino-3,5-dichloro-6-oxo-1H-pyridine-2-carboxylic acid|Nc1c(Cl)c(C(=O)O)[nH]c(=O)c1Cl|13|223.015|0.9621|96.18|3|3|0.0|1|1|1|13|0|0.6600050832896145|0.2901716886168163|2.852337652106728|-0.3111764704686539|1|0|False|1|1
37917|5-methoxy-2,4-dimethyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole|COc1ccc2[nH]c(C)c(CCN3CCCC3)c2c1C|20|272.39199999999994|3.4316400000000025|28.26|2|1|0.5294117647058824|4|3|2|20|0|0.9232904865276288|0.4032661131241759|2.275081787294271|-0.5661114369843849|1|0|False|1|1
37918|3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-5-methoxy-2,7-dimethyl-1H-indole|COc1cc(C)c2[nH]c(C)c(CCN3CC4CCC(CC4)C3)c2c1|24|326.4840000000001|4.457840000000004|28.26|2|1|0.6190476190476191|4|5|2|24|0|0.8983979286485849|0.428279797368033|3.30396925701323|-0.6433999731084624|1|0|True|1|1
37919|4-hydroxy-4-oxobutanoate;2-(5-methoxy-2,4-dimethyl-1H-indol-3-yl)ethyl-(2-methylprop-2-enyl)azanium|C=C(C)C[NH2+]CCc1c(C)[nH]c2ccc(OC)c(C)c12|20|273.40000000000003|2.475340000000001|41.63|1|2|0.4117647058823529|6|2|2|20|0|0.6159794694806339|0.385314412121031|3.5641104807061232|0.03769736345357|1|0|False|1|1
37920|N-[2-(5-methoxy-2,4-dimethyl-1H-indol-3-yl)ethyl]-2-methylprop-2-en-1-amine|C=C(C)CNCCc1c(C)[nH]c2ccc(OC)c(C)c12|20|272.392|3.501540000000002|37.05|2|2|0.4117647058823529|6|2|2|20|0|0.6235681789388778|0.4512887648363394|2.6016240471396905|-0.1871704164872299|1|0|False|1|1
37922|(3-ethyl-7-methoxy-4-oxo-2-phenylchromen-8-yl)methyl-dimethylazanium;chloride|CCc1c(-c2ccccc2)oc2c(C[NH+](C)C)c(OC)ccc2c1=O|25|338.4270000000001|2.6755000000000004|43.88|3|1|0.2857142857142857|5|3|3|25|0|0.7778023238537515|0.6624159884032955|3.0602620054074112|0.363345044460788|1|0|False|1|1
37923|8-[(dimethylamino)methyl]-3-ethyl-7-methoxy-2-phenylchromen-4-one|CCc1c(-c2ccccc2)oc2c(CN(C)C)c(OC)ccc2c1=O|25|337.41900000000004|4.092600000000004|42.68000000000001|4|0|0.2857142857142857|5|3|3|25|0|0.703086010985944|0.6448936764868063|2.330710137275544|0.175173716043228|1|0|False|1|1
37926|1,2,4,5,7,8-hexachloro-9H-xanthene|Clc1cc(Cl)c2c(c1Cl)Cc1c(Cl)c(Cl)cc(Cl)c1O2|20|388.8920000000001|7.303500000000001|9.23|1|0|0.0769230769230769|0|3|2|20|0|0.3668242398817442|0.1884950142439804|2.951344000519644|-0.063233304738005|0|0|False|1|1
37927|4'-phenylspiro[2-benzofuran-3,2'-furan]-1,3'-dione|O=C1OC2(OC=C(c3ccccc3)C2=O)c2ccccc21|21|278.26300000000003|2.6502000000000008|52.6|4|0|0.0588235294117647|1|4|2|21|2|0.7524507322439318|0.4601793797977962|3.487621767315023|0.7373598882469382|1|0|False|1|1
37928|2-(2-phenyl-1,3-benzoxazol-5-yl)acetic acid|O=C(O)Cc1ccc2oc(-c3ccccc3)nc2c1|19|253.257|3.121900000000002|63.33|3|1|0.0666666666666666|3|3|3|19|0|0.778489440393529|0.6107017086973788|1.828370621846196|-0.9713375843569998|1|0|False|1|1
37929|diethyl-[(1R,2R)-2-[(3-propoxyphenyl)carbamoyloxy]cyclohexyl]azanium;chloride|CCCOc1cccc(NC(=O)OC2CCCCC2[NH+](CC)CC)c1|25|349.495|3.259800000000002|52.0|3|2|0.65|8|2|1|25|4|0.7573315139075038|0.4456087915877566|3.8244561804147015|-0.7198921031135721|1|0|False|1|1
37931|[(1R,2S)-2-[2-[(3-butoxyphenyl)carbamoyloxy]ethyl]cyclohexyl]-dimethylazanium;chloride|CCCCOc1cccc(NC(=O)OCCC2CCCCC2[NH+](C)C)c1|26|363.5220000000001|3.5074000000000023|52.0|3|2|0.6666666666666666|9|2|1|26|4|0.660324708092061|0.4016999718220942|3.668782411798993|-0.576838008055273|1|0|False|1|1
37933|diethyl-[(1R,2R)-2-[(3-pentoxyphenyl)carbamoyloxy]cyclohexyl]azanium;chloride|CCCCCOc1cccc(NC(=O)OC2CCCCC2[NH+](CC)CC)c1|27|377.54900000000015|4.040000000000003|52.0|3|2|0.6818181818181818|10|2|1|27|4|0.6051927043748252|0.3636199722004919|3.7669114354059055|-0.5624239073293705|1|0|False|1|1
37935|diethyl-[(1S,2S)-2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium;chloride|CCCCCCOc1cccc(NC(=O)OC2CCCCC2[NH+](CC)CC)c1|28|391.57600000000025|4.430100000000003|52.0|3|2|0.6956521739130435|11|2|1|28|4|0.5487828234626861|0.356485412385316|3.753953320428349|-0.5042511004418928|1|0|False|1|1
37956|diethyl-[(1R,2R)-2-[(4-propoxyphenyl)carbamoyloxy]cyclohexyl]azanium;chloride|CCCOc1ccc(NC(=O)OC2CCCCC2[NH+](CC)CC)cc1|25|349.49500000000006|3.259800000000002|52.0|3|2|0.65|8|2|1|25|4|0.7573315139075038|0.4456087915877566|3.772063114325862|-0.540768939347932|1|0|False|1|1
37958|diethyl-[(1R,2R)-2-[(4-pentoxyphenyl)carbamoyloxy]cyclohexyl]azanium;chloride|CCCCCOc1ccc(NC(=O)OC2CCCCC2[NH+](CC)CC)cc1|27|377.5490000000001|4.040000000000003|52.0|3|2|0.6818181818181818|10|2|1|27|4|0.6051927043748252|0.3636199722004919|3.718600945895416|-0.3965691260648888|1|0|False|1|1
37960|diethyl-[(1S,2S)-2-[(4-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium;chloride|CCCCCCOc1ccc(NC(=O)OC2CCCCC2[NH+](CC)CC)cc1|28|391.5760000000002|4.430100000000004|52.0|3|2|0.6956521739130435|11|2|1|28|4|0.548782823462686|0.356485412385316|3.707454474274504|-0.3443197042225714|1|0|False|1|1
37980|N-(morpholin-4-ylmethyl)pyridine-4-carboxamide|O=C(NCN1CCOCC1)c1ccncc1|16|221.26|0.1010999999999997|54.46000000000001|4|1|0.4545454545454545|3|2|1|16|0|0.7862912291028977|0.4072440182740992|2.1151861185561867|-1.6624594274126878|1|0|False|1|1
37981|N-[(4-methylpiperazin-1-yl)methyl]pyridine-4-carboxamide|CN1CCN(CNC(=O)c2ccncc2)CC1|17|234.303|0.0163000000000004|48.47|4|1|0.5|3|2|1|17|0|0.8005577734221966|0.4006805544904528|2.1006986069582965|-1.4415322637778711|1|0|False|1|1
37989|N-[2-hydroxy-5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]phenyl]methanesulfonamide;hydrochloride|CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1|26|378.4940000000001|2.4080000000000004|98.66|5|4|0.3684210526315789|8|2|2|26|2|0.5289016241406328|0.5596862290500413|2.778573947165251|-0.5149983925427615|1|0|False|1|1
37990|N-[2-hydroxy-5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]phenyl]methanesulfonamide|CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1|26|378.4940000000001|2.4080000000000004|98.66|5|4|0.3684210526315789|8|2|2|26|2|0.5289016241406328|0.5596862290500413|2.778573947165251|-0.5149983925427615|1|0|False|1|1
37991|diethyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;chloride|CC[NH+](CC)CCCOC(=O)c1cc(OC)c(OC)c(OC)c1|23|326.41300000000007|1.1840000000000008|58.43000000000001|5|1|0.5882352941176471|10|1|1|23|0|0.516847021751766|0.4098423750996935|3.070102410336471|0.0600050693403391|1|0|False|1|1
37998|diaminomethylidene-[(3,4,5-trimethoxybenzoyl)amino]azanium;sulfate|COc1cc(C(=O)N[NH+]=C(N)N)cc(OC)c1OC|19|269.281|-2.288799999999997|122.8|4|4|0.2727272727272727|5|1|1|19|0|0.270999634167529|0.3069048977024008|2.937423604158001|-0.1518303997188631|0|0|False|1|1
37999|N-(diaminomethylideneamino)-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NN=C(N)N)cc(OC)c1OC|19|268.273|-0.3693999999999986|121.19|5|3|0.2727272727272727|5|1|1|19|0|0.380379664218712|0.4224246017054103|2.070771115470219|-0.5381132792810736|1|0|False|1|1
38000|4-chloro-N-[2-(hydroxyamino)-2-oxoethyl]benzamide|O=C(CNC(=O)c1ccc(Cl)cc1)NO|15|228.635|0.5751999999999999|78.43|3|3|0.1111111111111111|3|1|1|15|0|0.5230158469014001|0.3422327098483999|1.7081158580159244|-1.2549643027995931|1|0|False|1|1
38002|4-nonylbenzoic acid|CCCCCCCCCc1ccc(C(=O)O)cc1|18|248.366|4.677900000000004|37.3|1|1|0.5625|9|1|1|18|0|0.6442572101045099|0.2208736440928217|1.53856565223626|0.1537589151883777|1|0|False|1|1
38003|N-[(2-chloro-1-phenylethylidene)amino]-2,4-dinitroaniline|O=[N+]([O-])c1ccc(NN=C(CCl)c2ccccc2)c([N+](=O)[O-])c1|23|334.71900000000005|3.5580000000000016|110.67000000000002|6|1|0.0714285714285714|6|2|2|23|0|0.3755517151522134|0.7194663006747697|2.422917417204604|-1.4531015931965654|1|0|False|1|1
38007|5,7-dimethyl-1,2,3,4-tetrahydropyrimido[1,6-a]indole|Cc1ccc2c(c1)c(C)c1n2CNCC1|15|200.285|2.36134|16.96|2|1|0.3846153846153846|0|3|2|15|0|0.690503769714712|0.2597638836738931|2.709436875512324|-0.5590115993112733|1|0|True|1|1
38008|7-methoxy-5-methyl-1,2,3,4-tetrahydropyrimido[1,6-a]indole|COc1ccc2c(c1)c(C)c1n2CNCC1|16|216.284|2.06152|26.19|3|1|0.3846153846153846|1|3|2|16|0|0.7893721490327266|0.3692903521004511|2.638574896753015|-0.3729804539168811|1|0|True|1|1
38010|(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol;sulfuric acid|CC(C)(C)NCC(O)COc1ccccc1C1CCCC1|21|291.4350000000001|3.472000000000002|41.49|3|2|0.6666666666666666|6|2|1|21|2|0.8429853880163446|0.4115830783758466|2.566912532290249|-0.3853445077061414|1|0|False|1|1
38012|1,2,4-trichloro-3-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.0012221002352053|-0.7652695980215353|0|0|False|1|1
38013|1,2,4-trichloro-5-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569534|0.2688858291871013|1.870484307593065|-0.8577868132404118|0|0|False|1|1
38014|1,2,3-trichloro-4-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|1.990103036690055|-0.7874306911183|0|0|False|1|1
38015|1,2,4-trichloro-3-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1Cl|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|1.9463190902017613|-0.6959960205737704|0|0|False|1|1
38016|1,2,4-trichloro-3-(2,4,5-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)cc1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.1586067721457614|-0.630655450955222|0|0|False|1|1
38017|1,2,3-trichloro-4-(2,3,6-trichlorophenyl)benzene|Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.226403887530376|-0.3893456450252278|0|0|False|1|1
38018|1,2,3-trichloro-4-(2,3,4-trichlorophenyl)benzene|Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl|18|360.88200000000006|7.274|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976455|0.2753353732538373|2.059224667951288|-0.4285337609937278|0|0|False|1|1
38019|1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl|18|360.88200000000006|7.274|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599206|0.2753353732538373|2.160657733684223|-0.58508824899735|0|0|False|1|1
38021|6-tert-butyl-3,3-dimethyl-1,2-dihydroindene|CC(C)(C)c1ccc2c(c1)CCC2(C)C|15|202.34099999999995|4.207900000000004|0.0|0|0|0.6|0|2|1|15|0|0.5909880863121978|0.1616027528017543|2.260487734188532|0.4886666239430733|1|0|False|1|1
38023|N-(2,5-dichloro-4-nitrophenyl)acetamide|CC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1Cl|15|249.053|2.860000000000001|72.24|3|1|0.125|2|1|1|15|0|0.6464344712482599|0.366367228801594|2.023578089218118|-2.0252622105187204|1|0|False|1|1
38024|1,2,4-trichloro-3-(2,3,6-trichlorophenyl)benzene|Clc1ccc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.016146071844865|-0.4392000496162278|0|0|False|1|1
38025|1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenyl)benzene|Clc1cc(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c(Cl)c1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.4311095589091334|-0.4776737369526473|0|0|False|1|1
38029|1,3-dichloro-2-(2-chlorophenyl)benzene|Clc1ccccc1-c1c(Cl)cccc1Cl|15|257.547|5.313800000000001|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.614835316606117|-0.66967862081014|0|0|False|1|1
38030|1,3-dichloro-2-(3-chlorophenyl)benzene|Clc1cccc(-c2c(Cl)cccc2Cl)c1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.6560902616610598|-0.9504717483622732|0|0|False|1|1
38031|1,3-dichloro-2-(4-chlorophenyl)benzene|Clc1ccc(-c2c(Cl)cccc2Cl)cc1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.5655397122105086|-0.8575461584315399|0|0|False|1|1
38032|1,2-dichloro-3-(2-chlorophenyl)benzene|Clc1ccccc1-c1cccc(Cl)c1Cl|15|257.547|5.313800000000001|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.61708037155117|-0.89080021344274|0|0|False|1|1
38033|1,4-dichloro-2-(3-chlorophenyl)benzene|Clc1cccc(-c2cc(Cl)ccc2Cl)c1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.5629122396830368|-1.0419834314892067|0|0|False|1|1
38034|1,2-dichloro-3-(3-chlorophenyl)benzene|Clc1cccc(-c2cccc(Cl)c2Cl)c1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.6251309210017195|-1.1167037199901402|0|0|False|1|1
38035|1,2-dichloro-3-(4-chlorophenyl)benzene|Clc1ccc(-c2cccc(Cl)c2Cl)cc1|15|257.547|5.313800000000001|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.5355528990236955|-1.0149370397434068|0|0|False|1|1
38036|1,2-dichloro-4-(2-chlorophenyl)benzene|Clc1ccc(-c2ccccc2Cl)cc1Cl|15|257.547|5.313800000000001|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.510438613309411|-0.9785412312914732|0|0|False|1|1
38037|1,3-dichloro-5-(3-chlorophenyl)benzene|Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.6368012506720486|-0.9441422507198066|0|0|False|1|1
38038|1,3-dichloro-5-(4-chlorophenyl)benzene|Clc1ccc(-c2cc(Cl)cc(Cl)c2)cc1|15|257.547|5.313800000000001|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.5552276242984249|-0.87630281126334|0|0|False|1|1
38039|1,2-dichloro-4-(4-chlorophenyl)benzene|Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1|15|257.547|5.313800000000001|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.418496855067653|-1.08795320411874|0|0|False|1|1
38040|1,2-dichloro-3-(2,3-dichlorophenyl)benzene|Clc1cccc(-c2cccc(Cl)c2Cl)c1Cl|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188123|0.2607162371296719|1.7922896390363068|-0.6367418045856313|0|0|False|1|1
38041|(8R)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol|CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC(O)C(C)=CC21|24|330.468|4.706600000000005|49.69|3|2|0.6190476190476191|4|3|1|24|6|0.6209085459359226|0.4356252475670475|3.8133214633112527|2.289811421026004|1|0|False|1|1
38044|4-amino-3-nitrochromen-2-one|Nc1c([N+](=O)[O-])c(=O)oc2ccccc12|15|206.157|1.2834|99.37|5|1|0.0|1|2|2|15|0|0.4300522070394283|0.529785499682305|2.3651969086725853|-0.6022966193909267|1|0|False|1|1
38045|3-nitro-4-piperidin-1-ylchromen-2-one|O=c1oc2ccccc2c(N2CCCCC2)c1[N+](=O)[O-]|20|274.27599999999995|2.6915000000000004|76.59|5|0|0.3571428571428571|2|3|2|20|0|0.4777728450170482|0.5373748843697334|2.292678548427874|-0.7966204780925148|1|0|False|1|1
38047|3-amino-4-piperidin-1-ylchromen-2-one|Nc1c(N2CCCCC2)c2ccccc2oc1=O|18|244.294|2.3655|59.47|4|1|0.3571428571428571|1|3|2|18|0|0.7822556031963844|0.5412404711680969|2.244183769187181|-0.448748551152389|1|0|False|1|1
38050|N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]acetamide|CCC1(c2ccc(NC(C)=O)cc2)CCC(=O)NC1=O|20|274.32|1.7293999999999996|75.27000000000001|3|2|0.4|3|2|1|20|2|0.8241676165502626|0.4069098566134613|2.742750334842265|-0.5086541447637148|1|0|False|1|1
38051|5-[5-(3,3-dimethyloxiran-2-yl)-3-ethylpent-2-enoxy]-1,3-benzodioxole|CCC(=CCOc1ccc2c(c1)OCO2)CCC1OC1(C)C|22|304.386|4.088100000000003|40.22|4|0|0.5555555555555556|7|3|1|22|2|0.5617598875255334|0.3979624688179742|3.1638366018033857|1.39068768325235|1|0|False|1|1
38052|4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine|Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1|14|211.202|1.8935|95.19|6|1|0.0|2|2|2|14|0|0.6040478431347767|0.5447273733610744|2.592919638946576|-1.9450603583262147|1|0|False|1|1
38053|N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzoxazol-2-amine|c1ccc2oc(Nc3ccc(OCCN4CCCC4)cc3)nc2c1|24|323.396|4.046000000000002|50.53000000000001|5|1|0.3157894736842105|6|4|3|24|0|0.7415604721428126|0.827501606436209|2.018475111682326|-1.5624764709744252|1|0|False|1|1
38054|5-methoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-benzothiazol-2-amine|COc1ccc2sc(Nc3ccc(OCCN4CCCC4)cc3)nc2c1|26|369.4900000000002|4.523100000000003|46.62|6|1|0.35|7|4|3|26|0|0.6632387939850398|0.7907396645356434|2.03675056838474|-1.930664965139346|1|0|False|1|1
38055|(4aS,5S,9bS)-5-phenyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine|c1ccc(C2c3ccccc3C3NCCCC32)cc1|19|249.357|3.8728000000000016|12.03|1|1|0.3333333333333333|1|4|2|19|6|0.8086122474971944|0.2229738388071625|3.028407312083882|0.3845898281022999|1|0|False|1|1
38057|2-(3-piperidin-1-ylpropylamino)naphthalene-1,4-dione|O=C1C=C(NCCCN2CCCCC2)C(=O)c2ccccc21|22|298.386|2.4151000000000007|49.41|4|1|0.4444444444444444|5|3|1|22|0|0.8482205036114717|0.4887651913841214|2.2113305687252183|-0.0906208250965499|1|0|True|1|1
38058|2-[3-(4-methylpiperazin-1-yl)propylamino]naphthalene-1,4-dione|CN1CCN(CCCNC2=CC(=O)c3ccccc3C2=O)CC1|23|313.4010000000002|1.1765999999999992|52.65|5|1|0.4444444444444444|5|3|1|23|0|0.8273715871359829|0.5118090009201663|2.2803999128339747|-0.1989756936269478|1|0|True|1|1
38061|dimethyl-(5-morpholin-4-yldithiol-3-ylidene)azanium;chloride|C[N+](C)=c1cc(N2CCOCC2)ss1|14|231.366|0.6779999999999997|15.48|4|0|0.6666666666666666|1|2|1|14|0|0.5215572524040514|0.2245932346733519|3.736640970307524|-1.0914287541322785|1|0|False|1|1
38062|dimethyl-(5-morpholin-4-yldithiol-3-ylidene)azanium|C[N+](C)=c1cc(N2CCOCC2)ss1|14|231.366|0.6779999999999997|15.48|4|0|0.6666666666666666|1|2|1|14|0|0.5215572524040514|0.2245932346733519|3.736640970307524|-1.0914287541322785|1|0|False|1|1
38064|3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),5,7,9,11,13,15,17-octaen-19-ylmethanol|OCc1c2c(cc3ccccc13)-c1ccccc1C1OC21|21|274.319|4.125100000000003|32.76|2|1|0.1578947368421052|1|5|3|21|4|0.676829732267635|0.3773673810210131|3.162931362699096|0.7029996330197428|1|0|False|1|1
38065|2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzonitrile|CC(C)NCC(O)COc1ccccc1C#N|17|234.299|1.2959799999999997|65.28|4|2|0.4615384615384615|6|1|1|17|2|0.7782527897343132|0.483843678132402|2.530665561106888|-1.0821579177848508|1|0|False|1|1
38067|2,2,2-trifluoro-N-[2-(4-piperidin-1-ylphenyl)ethyl]acetamide|O=C(NCCc1ccc(N2CCCCC2)cc1)C(F)(F)F|21|300.3239999999999|2.8979000000000017|32.34|2|1|0.5333333333333333|4|2|1|21|0|0.9270759522029758|0.302878774522668|1.948457179754204|-1.2716480535428816|1|0|True|1|1
38068|2,2,2-trifluoro-N-[2-(4-piperidin-1-ylphenyl)propyl]acetamide|CC(CNC(=O)C(F)(F)F)c1ccc(N2CCCCC2)cc1|22|314.3510000000001|3.4589000000000025|32.34|2|1|0.5625|4|2|1|22|2|0.922893516887896|0.3085046256320937|2.551608773629445|-1.2992353039836553|1|0|True|1|1
38069|2,2,2-trifluoro-N-methyl-N-[2-(4-piperidin-1-ium-1-ylphenyl)ethyl]acetamide;chloride|CN(CCc1ccc([NH+]2CCCCC2)cc1)C(=O)C(F)(F)F|22|315.3589999999999|1.9500999999999995|24.75|1|1|0.5625|4|2|1|22|0|0.9024263780460436|0.2384023134502742|3.734748325660904|-0.593020547704059|1|0|True|1|1
38070|2,2,2-trifluoro-N-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]acetamide|CN(CCc1ccc(N2CCCCC2)cc1)C(=O)C(F)(F)F|22|314.3509999999999|3.2401000000000018|23.55|2|0|0.5625|4|2|1|22|0|0.8516345515991515|0.240041690406971|2.1132888048538447|-1.2406658761441502|1|0|True|1|1
38071|2-(4-piperidin-1-ylphenyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]acetamide|O=C(Cc1ccc(N2CCCCC2)cc1)NCCc1ccc(N2CCCCC2)cc1|30|405.5860000000002|4.568600000000004|35.580000000000005|3|1|0.5|7|4|2|30|0|0.7329812079432076|0.6124786389781902|1.972058302401111|-0.8840548143581167|1|1|True|1|1
38072|2-(9-oxoacridin-10-yl)acetic acid|O=C(O)Cn1c2ccccc2c(=O)c2ccccc21|19|253.257|2.2393|59.3|3|1|0.0666666666666666|2|3|3|19|0|0.7123875715797272|0.5542227160226273|1.7940643281399016|-0.3994547427563053|1|0|False|1|1
38074|1-benzylnaphthalene|c1ccc(Cc2cccc3ccccc23)cc1|17|218.299|4.430600000000003|0.0|0|0|0.0588235294117647|2|3|3|17|0|0.5965616871991094|0.2856344201341416|1.367786943831506|-0.3235170215288706|1|0|False|1|1
38075|1-heptylnaphthalene|CCCCCCCc1cccc2ccccc12|17|226.36300000000003|5.352700000000005|0.0|0|0|0.4117647058823529|6|2|2|17|0|0.5821348644924688|0.3081948425917726|1.5307441203020955|-0.0793921911579764|0|0|False|1|1
38081|2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid|Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F|21|296.248|3.850620000000002|62.22|3|2|0.1428571428571428|3|2|2|21|0|0.9027246508301304|0.5900446775212386|2.161238762132575|-1.2781491865050283|1|0|False|1|1
38083|1-(1-ethylindol-3-yl)-2-hydroxyethanone|CCn1cc(C(=O)CO)c2ccccc21|15|203.241|1.8362|42.23|3|1|0.25|3|2|2|15|0|0.7732170238866704|0.4737391672126676|2.066097953968752|-0.6861746243815735|1|0|False|1|1
38085|[2-[2-(1H-indol-3-yl)-2-oxoethoxy]-2-oxoethyl]azanium;bromide|[NH3+]CC(=O)OCC(=O)c1c[nH]c2ccccc12|17|233.24700000000004|0.1357000000000006|86.79999999999998|3|2|0.1666666666666666|4|2|2|17|0|0.5811867152980823|0.5566992903240314|2.650921389532863|-0.5926868792968115|1|0|False|1|1
38088|(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-propan-2-ylazanium;iodide|CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12|21|288.411|3.064300000000001|29.46|2|1|0.4444444444444444|6|2|2|21|2|0.8278660304221281|0.4272926943642778|2.909301333261343|-0.0621388750446366|1|0|False|1|1
38089|(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-propan-2-ylazanium|CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12|21|288.411|3.064300000000001|29.46|2|1|0.4444444444444444|6|2|2|21|2|0.8278660304221281|0.4272926943642778|2.909301333261343|-0.0621388750446366|1|0|False|1|1
38091|N-(1-hydroxy-1-phenylpropan-2-yl)-N,2-dimethylprop-2-enamide|C=C(C)C(=O)N(C)C(C)C(O)c1ccccc1|17|233.311|2.143|40.540000000000006|2|1|0.3571428571428571|4|1|1|17|4|0.8093911357186837|0.2958089763785128|3.002932934529319|0.0210051385790999|1|0|False|1|1
38092|4-methoxy-N-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]aniline|COc1ccc(NC(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1|22|360.668|5.227200000000003|30.49|3|1|0.25|5|2|2|22|2|0.7408281378290958|0.5650596636558285|2.5359081431124206|-0.6421620293980409|0|0|True|1|1
38093|5-chloro-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]anilino]cyclohepta-2,4,6-trien-1-one|CC(C)NCC(O)COc1ccc(Nc2ccc(Cl)ccc2=O)cc1|25|362.8570000000001|3.1815000000000007|70.59|5|3|0.3157894736842105|8|2|2|25|2|0.6724503320904975|0.7305282825577426|2.6131499114916057|-0.8216790556891865|1|0|False|1|1
38094|2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-5-chlorocyclohepta-2,4,6-trien-1-one|CC(C)(C)NCC(O)COc1ccc(Nc2ccc(Cl)ccc2=O)cc1|26|376.88400000000007|3.571600000000002|70.59|5|3|0.35|7|2|2|26|2|0.6887051499575086|0.7661818166841924|2.675476791152249|-0.8534087449463758|1|0|False|1|1
38095|5-chloro-2-[4-[3-(cyclohexylamino)-2-hydroxypropoxy]anilino]cyclohepta-2,4,6-trien-1-one|O=c1ccc(Cl)ccc1Nc1ccc(OCC(O)CNC2CCCCC2)cc1|28|402.92200000000025|4.105800000000003|70.59|5|3|0.4090909090909091|8|3|2|28|2|0.6195563249582959|0.7564855641915154|2.6724354019068084|-0.7547125311832774|1|0|False|1|1
38096|2-[4-[3-(cyclohexylamino)-2-hydroxypropoxy]anilino]cyclohepta-2,4,6-trien-1-one|O=c1cccccc1Nc1ccc(OCC(O)CNC2CCCCC2)cc1|27|368.4770000000002|3.4524000000000017|70.59|5|3|0.4090909090909091|8|3|2|27|2|0.6656927763078028|0.7354974947980019|2.603303034704801|-0.5836974789887692|1|0|False|1|1
38100|(5-acetyloxy-4,4-diphenylheptan-2-yl)-dimethylazanium;chloride|CCC(OC(C)=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|26|354.51400000000007|3.2375000000000025|30.74|2|1|0.4347826086956521|8|2|2|26|4|0.7379781899711381|0.4458478328419784|3.8342819959985777|0.3274637963787577|1|0|False|1|1
38102|N-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]benzamide;hydrochloride|O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1|26|347.46200000000016|3.604800000000002|48.13|2|2|0.3181818181818182|5|4|3|26|0|0.7406983864015038|0.569110054219305|1.91125945949363|-1.0048536852269665|1|0|False|1|1
38105|2,3,4,5,6-pentafluoro-N-(2-phenylethyl)benzamide|O=C(NCCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F|22|315.241|3.3546000000000014|29.1|1|1|0.1333333333333333|4|2|2|22|0|0.5231443876564071|0.3545419449009014|2.0394741264175256|-0.8772343634222135|1|0|False|1|1
38114|N-benzyl-2-methoxy-2-[3-(trifluoromethyl)phenyl]ethanamine|COC(CNCc1ccccc1)c1cccc(C(F)(F)F)c1|22|309.331|4.182700000000003|21.26|2|1|0.2941176470588235|6|2|2|22|2|0.8639749652471905|0.407872559576926|2.446987718428696|-0.8423046687733131|1|0|False|1|1
38117|4-dibenzofuran-2-yl-4-oxobutanoic acid|O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1|20|268.268|3.6335000000000015|67.50999999999999|3|1|0.125|4|3|3|20|0|0.733458947446876|0.6615201597102622|1.9066040545007483|-0.1371614571412399|1|0|False|1|1
38118|N-(3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl)benzamide|O=C(NC(=Cc1ccccc1)C(=O)N1CCCCC1)c1ccccc1|25|334.419|3.4700000000000024|49.41|2|1|0.238095238095238|4|3|2|25|0|0.8705449104811739|0.4953519188517596|1.9166248926571487|-1.132148479237948|1|0|False|1|1
38119|N-(3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl)benzamide|O=C(NC(=Cc1ccccc1)C(=O)N1CCOCC1)c1ccccc1|25|336.391|2.3163|58.64|3|1|0.2|4|3|2|25|0|0.8719203626880276|0.6260871573479251|1.9891578747435563|-1.355646197641744|1|0|False|1|1
38125|2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide|NNC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1|28|393.47600000000006|2.0108|114.51|7|3|0.1578947368421052|7|4|4|28|0|0.1914982437529496|0.5864049241568795|2.3609026666138817|-2.485385701539562|1|0|False|1|1
38126|2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide|Cc1cccc(-n2c(CCc3nc4ccccc4[nH]3)nnc2SCC(=O)NN)c1|29|407.50300000000016|2.31922|114.51|7|3|0.2|7|4|4|29|0|0.1874509465261203|0.5946128645600238|2.449274262180566|-2.645663896541294|1|0|False|1|1
38127|2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide|Cc1ccc(-n2c(CCc3nc4ccccc4[nH]3)nnc2SCC(=O)NN)cc1|29|407.5030000000002|2.31922|114.51|7|3|0.2|7|4|4|29|0|0.1874509465261203|0.5946128645600238|2.407017119323422|-2.516706657106328|1|0|False|1|1
38128|benzyl-dimethyl-[2-(5-methylfuran-2-yl)ethyl]azanium;iodide|Cc1ccc(CC[N+](C)(C)Cc2ccccc2)o1|18|244.35800000000003|3.4071200000000026|13.14|1|0|0.375|5|2|2|18|0|0.7346463635791264|0.2373229101902546|2.3881493626434995|-0.3400813244508833|1|0|False|1|1
38129|benzyl-dimethyl-[2-(5-methylfuran-2-yl)ethyl]azanium|Cc1ccc(CC[N+](C)(C)Cc2ccccc2)o1|18|244.35800000000003|3.4071200000000026|13.14|1|0|0.375|5|2|2|18|0|0.7346463635791264|0.2373229101902546|2.3881493626434995|-0.3400813244508833|1|0|False|1|1
38134|acridin-9-yl-[2-(2-chloroethylsulfanyl)ethyl]azanium;chloride|ClCCSCC[NH2+]c1c2ccccc2nc2ccccc12|21|317.865|3.5549000000000017|29.5|2|1|0.2352941176470588|6|3|3|21|0|0.4278150894913317|0.4858586699222186|3.162642876015296|-0.5109533679092761|1|0|True|1|1
38135|N-[2-(2-chloroethylsulfanyl)ethyl]acridin-9-amine|ClCCSCCNc1c2ccccc2nc2ccccc12|21|316.857|4.771900000000003|24.92|3|1|0.2352941176470588|6|3|3|21|0|0.4025712367872641|0.5735509192010673|2.2216515608788203|-0.8394889718932286|1|0|True|1|1
38136|acridin-9-yl-[3-(2-chloroethylsulfanyl)propyl]azanium;chloride|ClCCSCCC[NH2+]c1c2ccccc2nc2ccccc12|22|331.89200000000005|3.945000000000002|29.5|2|1|0.2777777777777778|7|3|3|22|0|0.4034226777634649|0.4924668256376499|3.1616374400269933|-0.5207091945686727|1|0|True|1|1
38137|N-[3-(2-chloroethylsulfanyl)propyl]acridin-9-amine|ClCCSCCCNc1c2ccccc2nc2ccccc12|22|330.88400000000007|5.162000000000004|24.92|3|1|0.2777777777777778|7|3|3|22|0|0.3676557552490792|0.5804562069964702|2.236386315766639|-0.8051511755879908|0|0|True|1|1
38138|2-(2-chloroethylsulfanyl)ethyl-(1,2,3,4-tetrahydroacridin-9-yl)azanium;chloride|ClCCSCC[NH2+]c1c2c(nc3ccccc13)CCCC2|21|321.89700000000016|3.2805000000000017|29.5|2|1|0.4705882352941176|6|3|2|21|0|0.6533215800058813|0.4431741606148078|3.427102181226213|-0.7422240584046619|1|0|False|1|1
38139|N-[2-(2-chloroethylsulfanyl)ethyl]-1,2,3,4-tetrahydroacridin-9-amine|ClCCSCCNc1c2c(nc3ccccc13)CCCC2|21|320.8890000000002|4.497500000000003|24.92|3|1|0.4705882352941176|6|3|2|21|0|0.6264355559372948|0.5238328534082656|2.4999882854445765|-1.1393181322420909|1|0|False|1|1
38141|N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)propane-1,3-diamine|CCN(CCCl)CCCNc1c2ccccc2nc2c(OC)cccc12|26|371.91200000000015|4.759300000000004|37.39|4|1|0.3809523809523809|9|3|3|26|0|0.3340897138255613|0.6635546613837559|2.3151642586944305|-0.9675940919137728|1|0|True|1|1
38142|2-(2-chloroethylsulfanyl)ethyl-(4-methoxyacridin-9-yl)azanium;chloride|COc1cccc2c([NH2+]CCSCCCl)c3ccccc3nc12|23|347.891|3.563500000000002|38.73|3|1|0.2777777777777778|7|3|3|23|0|0.4032511037162224|0.6549743492443393|3.205722092147198|-0.587011776256613|1|0|True|1|1
38143|N-[2-(2-chloroethylsulfanyl)ethyl]-4-methoxyacridin-9-amine|COc1cccc2c(NCCSCCCl)c3ccccc3nc12|23|346.88300000000004|4.780500000000004|34.15|4|1|0.2777777777777778|7|3|3|23|0|0.3790188473530125|0.7378477587779234|2.346159061148345|-0.9265327237794388|1|0|True|1|1
38144|2-(2-chloroethoxy)ethyl-(6-chloro-2-methoxyacridin-9-yl)azanium;chloride|COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCOCCCl)c2c1|24|366.2680000000002|3.500300000000002|47.96000000000001|3|1|0.2777777777777778|7|3|3|24|0|0.3955978945400204|0.7032659031815731|3.1540722688729605|-0.6858466682666499|1|0|True|1|1
38145|6-chloro-N-[2-(2-chloroethoxy)ethyl]-2-methoxyacridin-9-amine|COc1ccc2nc3cc(Cl)ccc3c(NCCOCCCl)c2c1|24|365.26000000000016|4.717300000000003|43.38|4|1|0.2777777777777778|7|3|3|24|0|0.373915075696711|0.7974033258559975|2.285515078237511|-1.0437256473687333|1|0|True|1|1
38147|6-chloro-N-[2-[2-[2-chloroethyl(ethyl)amino]ethoxy]ethyl]-2-methoxyacridin-9-amine|CCN(CCCl)CCOCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12|29|436.38300000000015|5.039200000000005|46.620000000000005|5|1|0.4090909090909091|11|3|3|29|0|0.2593366989587777|0.6571393616534064|2.4990717797232644|-1.2077806632979178|0|0|True|1|1
38149|N'-(2-chloroethyl)-N-(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)-N'-ethylpropane-1,3-diamine|CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)nc12|27|407.3450000000002|4.807700000000003|50.28|5|1|0.4|9|3|3|27|0|0.3135441673761224|0.7616645042798873|2.6360935942056543|-1.2546545598125785|1|0|False|1|1
38151|7-chloro-N-[2-(2-chloroethylsulfanyl)ethyl]-2-methoxybenzo[b][1,5]naphthyridin-10-amine|COc1ccc2nc3cc(Cl)ccc3c(NCCSCCCl)c2n1|24|382.31600000000014|4.828900000000003|47.04|5|1|0.2941176470588235|7|3|3|24|0|0.3603793767593952|0.8559886490866345|2.696529125060252|-1.251186640504525|1|0|False|1|1
38153|7-chloro-N-[3-(2-chloroethylsulfanyl)propyl]-2-methoxybenzo[b][1,5]naphthyridin-10-amine|COc1ccc2nc3cc(Cl)ccc3c(NCCCSCCCl)c2n1|25|396.3430000000002|5.219000000000003|47.04|5|1|0.3333333333333333|8|3|3|25|0|0.3214386006547726|0.8361019876388373|2.697326236176641|-1.2045014730114645|0|0|False|1|1
38155|7-chloro-N-[2-[2-[2-chloroethyl(ethyl)amino]ethoxy]ethyl]-2-methoxybenzo[b][1,5]naphthyridin-10-amine|CCN(CCCl)CCOCCNc1c2ccc(Cl)cc2nc2ccc(OC)nc12|29|437.37100000000015|4.434200000000003|59.510000000000005|6|1|0.4285714285714285|11|3|3|29|0|0.2721038560479703|0.6501449910133946|2.7320541708261388|-1.3625615744325386|1|0|False|1|1
38157|2-butoxy-7-chloro-N-[2-(2-chloroethylsulfanyl)ethyl]benzo[b][1,5]naphthyridin-10-amine|CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCSCCCl)c2n1|27|424.39700000000016|5.9992000000000045|47.04|5|1|0.4|10|3|3|27|0|0.2457785134815442|0.6737735893344852|2.7236230032581403|-1.1818990373793556|0|0|False|1|1
38159|2-butoxy-7-chloro-N-[3-(2-chloroethylsulfanyl)propyl]benzo[b][1,5]naphthyridin-10-amine|CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCCSCCCl)c2n1|28|438.4240000000002|6.389300000000005|47.04|5|1|0.4285714285714285|11|3|3|28|0|0.2135766422774341|0.6557958778511856|2.73069985235497|-1.149541815929736|0|0|False|1|1
38160|benzo[b]acridin-12-yl-[3-(2-chloroethylsulfanyl)propyl]azanium;chloride|ClCCSCCC[NH2+]c1c2ccccc2nc2cc3ccccc3cc12|26|381.9520000000001|5.098200000000004|29.5|2|1|0.2272727272727272|7|4|4|26|0|0.2740060151304953|0.4570041254299244|3.1681036153377864|-0.5256235419510115|0|0|True|1|1
38161|N-[3-(2-chloroethylsulfanyl)propyl]benzo[b]acridin-12-amine|ClCCSCCCNc1c2ccccc2nc2cc3ccccc3cc12|26|380.9440000000001|6.315200000000004|24.92|3|1|0.2272727272727272|7|4|4|26|0|0.2306412370479265|0.535862244890083|2.3885130059471766|-0.7875997007891651|0|0|True|1|1
38163|N-benzo[b][1,10]phenanthrolin-7-yl-N'-(2-chloroethyl)-N'-propylpropane-1,3-diamine|CCCN(CCCl)CCCNc1c2ccccc2nc2c1ccc1cccnc12|29|406.9610000000001|5.689000000000005|41.05|4|1|0.3333333333333333|9|4|4|29|0|0.1676604763094615|0.6174650440658239|2.493756505231632|-1.056884044002893|0|1|True|1|1
38169|4-(4-methylphenoxy)butyl-[2-[2-[4-(4-methylphenoxy)butylazaniumyl]ethyldisulfanyl]ethyl]azanium;dichloride|Cc1ccc(OCCCC[NH2+]CCSSCC[NH2+]CCCCOc2ccc(C)cc2)cc1|32|478.7680000000004|3.829840000000004|51.68000000000001|4|2|0.5384615384615384|19|2|2|32|0|0.2380088791763758|0.6029495707935006|3.610300695935924|-0.2879637226517062|1|0|False|1|1
38170|4-(4-methylphenoxy)-N-[2-[2-[4-(4-methylphenoxy)butylamino]ethyldisulfanyl]ethyl]butan-1-amine|Cc1ccc(OCCCCNCCSSCCNCCCCOc2ccc(C)cc2)cc1|32|476.7520000000004|5.882240000000006|42.52|6|2|0.5384615384615384|19|2|2|32|0|0.1948621198964898|0.5556762126500563|2.3615985682763494|-0.3413115755855375|0|0|False|1|1
38171|4-(4-methoxyphenoxy)butyl-[2-[2-[4-(4-methoxyphenoxy)butylazaniumyl]ethyldisulfanyl]ethyl]azanium;dichloride|COc1ccc(OCCCC[NH2+]CCSSCC[NH2+]CCCCOc2ccc(OC)cc2)cc1|34|510.7660000000004|3.230200000000002|70.14|6|2|0.5384615384615384|21|2|2|34|0|0.1985321104542391|0.6140235692729495|3.5115220246400067|-0.1691849979831352|0|0|False|1|1
38172|4-(4-methoxyphenoxy)-N-[2-[2-[4-(4-methoxyphenoxy)butylamino]ethyldisulfanyl]ethyl]butan-1-amine|COc1ccc(OCCCCNCCSSCCNCCCCOc2ccc(OC)cc2)cc1|34|508.75000000000034|5.282600000000005|60.98|8|2|0.5384615384615384|21|2|2|34|0|0.1744130166664565|0.4714149897185606|2.337742024640008|-0.2193947419208588|0|0|False|1|1
38173|4-(2,5-dimethylphenoxy)butyl-[2-[2-[4-(2,5-dimethylphenoxy)butylazaniumyl]ethyldisulfanyl]ethyl]azanium;dichloride|Cc1ccc(C)c(OCCCC[NH2+]CCSSCC[NH2+]CCCCOc2cc(C)ccc2C)c1|34|506.8220000000004|4.446680000000003|51.68000000000001|4|2|0.5714285714285714|19|2|2|34|0|0.2183881114376385|0.6037382028957949|3.788758486457553|-0.3228679810153912|0|0|False|1|1
38174|4-(2,5-dimethylphenoxy)-N-[2-[2-[4-(2,5-dimethylphenoxy)butylamino]ethyldisulfanyl]ethyl]butan-1-amine|Cc1ccc(C)c(OCCCCNCCSSCCNCCCCOc2cc(C)ccc2C)c1|34|504.8060000000004|6.499080000000007|42.52|6|2|0.5714285714285714|19|2|2|34|0|0.1681409201276436|0.5537069260443294|2.591023792580004|-0.3730777249531147|0|0|False|1|1
38175|4-(2,6-dimethylphenoxy)butyl-[2-[2-[4-(2,6-dimethylphenoxy)butylazaniumyl]ethyldisulfanyl]ethyl]azanium;dichloride|Cc1cccc(C)c1OCCCC[NH2+]CCSSCC[NH2+]CCCCOc1c(C)cccc1C|34|506.82200000000034|4.446680000000003|51.68000000000001|4|2|0.5714285714285714|19|2|2|34|0|0.2183881114376385|0.6037382028957949|3.8007621627196446|-0.2018057286027235|0|0|False|1|1
38176|4-(2,6-dimethylphenoxy)-N-[2-[2-[4-(2,6-dimethylphenoxy)butylamino]ethyldisulfanyl]ethyl]butan-1-amine|Cc1cccc(C)c1OCCCCNCCSSCCNCCCCOc1c(C)cccc1C|34|504.8060000000003|6.499080000000006|42.52|6|2|0.5714285714285714|19|2|2|34|0|0.1681409201276436|0.5537069260443294|2.603027468842093|-0.2520154725404471|0|0|False|1|1
38177|6-(2-methylphenoxy)hexyl-[2-[2-[6-(2-methylphenoxy)hexylazaniumyl]ethyldisulfanyl]ethyl]azanium;dichloride|Cc1ccccc1OCCCCCC[NH2+]CCSSCC[NH2+]CCCCCCOc1ccccc1C|36|534.8760000000003|5.390240000000004|51.68000000000001|4|2|0.6|23|2|2|36|0|0.1482619199081065|0.5994855688216589|3.604327264177881|-0.2241665722980083|0|0|False|1|1
38178|6-(2-methylphenoxy)-N-[2-[2-[6-(2-methylphenoxy)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine|Cc1ccccc1OCCCCCCNCCSSCCNCCCCCCOc1ccccc1C|36|532.8600000000002|7.442640000000008|42.52|6|2|0.6|23|2|2|36|0|0.1144811959663342|0.5430894660080992|2.4969876415363714|-0.2715868860169694|0|0|False|1|1
38179|4-(2,3,6-trimethylphenoxy)butyl-[2-[2-[4-(2,3,6-trimethylphenoxy)butylazaniumyl]ethyldisulfanyl]ethyl]azanium;dichloride|Cc1ccc(C)c(OCCCC[NH2+]CCSSCC[NH2+]CCCCOc2c(C)ccc(C)c2C)c1C|36|534.8760000000004|5.063520000000004|51.68000000000001|4|2|0.6|19|2|2|36|0|0.1953313234288164|0.5997685288302513|3.875716653900346|-0.1965223587384611|0|0|False|1|1
38180|4-(2,3,6-trimethylphenoxy)-N-[2-[2-[4-(2,3,6-trimethylphenoxy)butylamino]ethyldisulfanyl]ethyl]butan-1-amine|Cc1ccc(C)c(OCCCCNCCSSCCNCCCCOc2c(C)ccc(C)c2C)c1C|36|532.8600000000004|7.115920000000008|42.52|6|2|0.6|19|2|2|36|0|0.1483551305392039|0.5461702408536084|2.724951948017992|-0.2439426724574222|0|0|False|1|1
38182|triethyl-(5-oxo-4,5-diphenylpentyl)azanium;iodide|CC[N+](CC)(CC)CCCC(C(=O)c1ccccc1)c1ccccc1|25|338.51500000000004|5.309800000000005|17.07|1|0|0.4347826086956521|10|2|2|25|2|0.4236879805949626|0.2148435320675861|2.842764274593293|0.006874858123824|0|0|False|1|1
38183|triethyl-(5-oxo-4,5-diphenylpentyl)azanium|CC[N+](CC)(CC)CCCC(C(=O)c1ccccc1)c1ccccc1|25|338.51500000000004|5.309800000000005|17.07|1|0|0.4347826086956521|10|2|2|25|2|0.4236879805949626|0.2148435320675861|2.842764274593293|0.006874858123824|0|0|False|1|1
38186|9-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro-1H-carbazol-4-one|Cn1c2c(c3ccccc31)C(=O)C(CN1CCOCC1)CC2|22|298.386|2.2556000000000003|34.47|4|0|0.5|2|4|2|22|2|0.85271862875386|0.451458777578283|2.888180755029193|-0.5547117180701181|1|0|False|1|1
38187|9-methyl-3-(piperidin-1-ylmethyl)-2,3-dihydro-1H-carbazol-4-one|Cn1c2c(c3ccccc31)C(=O)C(CN1CCCCC1)CC2|22|296.414|3.4093000000000018|25.24|3|0|0.5263157894736842|2|4|2|22|2|0.8483102148380915|0.3639843015207748|2.8173338800291923|-0.3421623928121681|1|0|False|1|1
38188|9-methyl-3-[(3-methylpiperidin-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one|CC1CCCN(CC2CCc3c(c4ccccc4n3C)C2=O)C1|23|310.4410000000001|3.655300000000003|25.24|3|0|0.55|2|4|2|23|4|0.845665625821502|0.3698408185862969|3.184635636152107|-0.3413979150167782|1|0|False|1|1
38189|1-(1,2-oxazolidin-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one|COc1cc(C=CC(=O)N2CCCO2)cc(OC)c1OC|21|293.319|1.8895|57.23|5|0|0.4|5|2|1|21|0|0.7759611244243714|0.4338159163109791|2.5368553544608528|-0.0744881199745999|1|0|False|1|1
38191|3-chloro-N'-(5-chloropentanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide|O=C(CCCCCl)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21|27|408.28500000000014|4.602200000000003|70.67|3|2|0.2631578947368421|4|3|2|27|0|0.4413462498359426|0.6986482325984791|2.5506610267730867|-1.1248685348189005|1|0|False|1|1
38198|2-hydroxy-2-oxoethanesulfonate;2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium|COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC|27|364.4210000000001|4.074520000000003|41.02|4|0|0.2272727272727272|4|4|4|27|0|0.3108868164193556|0.5659600888825032|2.5830842614331626|0.327756347998411|1|0|True|1|1
38205|2-butoxy-7-chloro-N-[2-[2-[2-chloroethyl(ethyl)amino]ethoxy]ethyl]benzo[b][1,5]naphthyridin-10-amine|CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCOCCN(CC)CCCl)c2n1|32|479.45200000000034|5.604500000000006|59.51|6|1|0.5|14|3|3|32|0|0.1844607122746899|0.6539848969248843|2.783508899586572|-1.2744999100564882|0|0|False|1|1
38206|1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol;hydrochloride|CNCC(O)CC12CCC(c3ccccc31)c1ccccc12|22|293.41|3.1822000000000017|32.26|2|2|0.4|4|5|2|22|2|0.9072061089263284|0.4307568795192475|3.9050392711794935|0.904743022141232|1|0|False|1|1
38207|1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol|CNCC(O)CC12CCC(c3ccccc31)c1ccccc12|22|293.41|3.1822000000000017|32.26|2|2|0.4|4|5|2|22|2|0.9072061089263284|0.4307568795192475|3.9050392711794935|0.904743022141232|1|0|False|1|1
38208|1-[2-(furan-3-yl)-5-methylcyclopenten-1-yl]-3-methylbut-2-en-1-one|CC(C)=CC(=O)C1=C(c2ccoc2)CCC1C|17|230.307|3.998400000000003|30.21|2|0|0.4|3|2|1|17|2|0.7345870803204666|0.220995890750207|3.6354707984227614|1.2989824925661175|1|0|False|1|1
38210|N',N'-bis(2-chloroethyl)-N-(6-methoxybenzo[b][1,10]phenanthrolin-7-yl)hexane-1,6-diamine|COc1cc2cccnc2c2nc3ccccc3c(NCCCCCCN(CCCl)CCCl)c12|34|499.4860000000004|6.696700000000005|50.28000000000001|5|1|0.4074074074074074|13|4|4|34|0|0.0960731059430921|0.5935382417284394|2.7726636099055337|-0.491491945578253|0|1|True|1|1
38215|4-chloro-3-oxo-N-phenylbutanamide|O=C(CCl)CC(=O)Nc1ccccc1|14|211.648|1.8231|46.17|2|1|0.2|4|1|1|14|0|0.6101573494715611|0.2975286633411514|1.8495906448637367|-0.943109378688|1|0|False|1|1
38216|N-(2-methylbut-3-yn-2-yl)-4-nitrobenzamide|C#CC(C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1|17|232.239|1.7364|72.24|3|1|0.25|3|1|1|17|0|0.4897849477007587|0.3833753943810865|2.235506581840556|-1.352904970490518|1|0|False|1|1
38217|4-methoxy-N-(2-methylbut-3-yn-2-yl)benzamide|C#CC(C)(C)NC(=O)c1ccc(OC)cc1|16|217.268|1.8368|38.33|2|1|0.3076923076923077|3|1|1|16|0|0.7844195914785475|0.2707023312835934|2.030523430625614|-0.81922190752555|1|0|False|1|1
38218|4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide|C#CC(C)(C)NC(=O)c1ccc(C)cc1|15|201.269|2.13662|29.1|1|1|0.3076923076923077|2|1|1|15|0|0.7296463985975636|0.1931437336935389|2.0688292726500705|-1.0409663863981198|1|0|False|1|1
38220|7-nitro-9H-fluorene-2-carbonitrile|N#Cc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2|18|236.23|3.0376800000000017|66.92999999999999|3|0|0.0714285714285714|1|3|2|18|0|0.4813916261899127|0.3970452955139387|2.217404566263408|-1.3633522235076614|1|0|False|1|1
38222|4-undecylbenzenesulfonic acid|CCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1|21|312.475|5.006600000000004|54.370000000000005|2|1|0.6470588235294118|11|1|1|21|0|0.461538065090644|0.2699264898352863|1.7951802566772803|-0.0953444493159143|0|0|False|1|1
38224|2-hydroxy-N,2-diphenylpentanamide|CCCC(O)(C(=O)Nc1ccccc1)c1ccccc1|20|269.344|3.313000000000001|49.33|2|2|0.2352941176470588|5|2|2|20|2|0.8745075141742698|0.4796095244347542|2.378823724610392|-0.4777493810736899|1|0|False|1|1
38225|N-(4-bromophenyl)-2-hydroxy-2-phenylpentanamide|CCCC(O)(C(=O)Nc1ccc(Br)cc1)c1ccccc1|21|348.24|4.075500000000003|49.33|2|2|0.2352941176470588|5|2|2|21|2|0.8556148787058474|0.5215737269075594|2.5041331320294944|-0.6539749485577998|1|0|False|1|1
38226|N-(4-chlorophenyl)-2-hydroxy-2-phenylpentanamide|CCCC(O)(C(=O)Nc1ccc(Cl)cc1)c1ccccc1|21|303.789|3.966400000000003|49.33|2|2|0.2352941176470588|5|2|2|21|2|0.8779093805077504|0.4988150476680869|2.4411847617557|-0.7831604378811808|1|0|False|1|1
38227|N-(3-chlorophenyl)-2-hydroxy-2-phenylpentanamide|CCCC(O)(C(=O)Nc1cccc(Cl)c1)c1ccccc1|21|303.789|3.966400000000003|49.33|2|2|0.2352941176470588|5|2|2|21|2|0.8779093805077504|0.4988150476680869|2.4992024931768206|-0.9193013098304188|1|0|False|1|1
38237|7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|CC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O|20|284.74600000000004|3.5180000000000016|41.46|2|1|0.125|1|3|2|20|2|0.8551906420499006|0.3676769667434147|2.676520890602294|-0.39119830610575|1|0|False|1|1
38238|(3S)-3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Cc1ccccc1|26|360.8440000000001|4.740800000000003|41.46|2|1|0.0909090909090909|3|4|3|26|2|0.7196728684363468|0.5074608365790045|2.6047598883182435|-0.3198796508342|1|0|False|1|1
38240|2-(4-ethoxy-3,5-dimethoxyphenyl)ethanamine|CCOc1c(OC)cc(CCN)cc1OC|16|225.28799999999995|1.6037|53.71000000000001|4|1|0.5|6|1|1|16|0|0.7986818467487934|0.4590652459962149|1.867881692131549|0.1665616978338062|1|0|False|1|1
38241|4-[[4-(dimethylamino)phenyl]diazenyl]benzaldehyde|CN(C)c1ccc(N=Nc2ccc(C=O)cc2)cc1|19|253.305|3.980500000000003|45.03|4|0|0.1333333333333333|4|2|2|19|0|0.6107376755883087|0.530898816270077|2.2798438153193885|-0.6443108056747262|1|0|True|1|1
38246|5-bromo-6-chloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2cc(Br)c(Cl)cc2[nH]1|15|299.47700000000003|3.9976|28.68|1|1|0.125|0|2|2|15|0|0.7824269489124608|0.2727779630386068|2.6179054264962254|-1.53282214432862|1|0|False|1|1
38247|(3S)-4-(4-cyanoanilino)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid|N#Cc1ccc(NC(=O)C(CC(=O)O)NC(=O)C(F)(F)F)cc1|23|329.234|1.0185799999999998|119.29000000000002|4|3|0.2307692307692307|5|1|1|23|2|0.744879455072421|0.4508111801553998|2.5960892499461554|-1.089976890839692|1|0|False|1|1
38248|4,5-dichloro-2-nitrophenol|O=[N+]([O-])c1cc(Cl)c(Cl)cc1O|12|208.0|2.6072|63.370000000000005|3|1|0.0|1|1|1|12|0|0.5692535296523862|0.3217929915704342|2.129901859174588|-1.0166477979765831|1|0|False|1|1
38265|1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea;2-(2,4-dichlorophenoxy)propanoic acid|CNC(=O)N(C)c1nc2ccccc2s1|15|221.28500000000005|2.0719000000000003|45.23|3|1|0.2|1|2|2|15|0|0.8008689197274829|0.4250277158528827|2.183803448474245|-2.2153247953465334|1|0|False|1|1
38267|benzyl-(2-bromoethyl)-(9H-fluoren-9-yl)azanium;bromide|BrCC[NH+](Cc1ccccc1)C1c2ccccc2-c2ccccc21|24|379.32100000000014|4.236400000000002|4.44|0|1|0.1818181818181818|5|4|3|24|2|0.6329783578573158|0.4675196031785106|3.468843350532346|-0.1081077353209333|1|0|False|1|1
38268|N-benzyl-N-(2-bromoethyl)-9H-fluoren-9-amine|BrCCN(Cc1ccccc1)C1c2ccccc2-c2ccccc21|24|378.3130000000001|5.653500000000005|3.24|1|0|0.1818181818181818|5|4|3|24|0|0.5185522010086739|0.4346909007433149|2.2417322622782088|-0.4892481146725999|0|0|False|1|1
38272|5,8-diethyl-7-hydroxyiminododecan-6-ol;2-[4-(hydroxyiminomethyl)phenyl]-5-nonylphenol|CCCCCCCCCc1ccc(-c2ccc(C=NO)cc2)c(O)c1|25|339.47900000000004|6.160400000000007|52.82000000000001|3|2|0.4090909090909091|10|2|2|25|0|0.2355944401153327|0.4967877474194347|2.1727935438689503|0.215161636311844|0|0|False|1|1
38273|2-[4-(hydroxyiminomethyl)phenyl]-5-nonylphenol|CCCCCCCCCc1ccc(-c2ccc(C=NO)cc2)c(O)c1|25|339.47900000000004|6.160400000000007|52.82000000000001|3|2|0.4090909090909091|10|2|2|25|0|0.2355944401153327|0.4967877474194347|2.1727935438689503|0.215161636311844|0|0|False|1|1
38277|1,3,5-trichloro-2-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5521362037971856|0.2688858291871013|1.9214802942151368|-0.6851182161398293|0|0|False|1|1
38278|[2-(2-methyl-4-phenoxyanilino)-2-oxoethyl]-propylazanium;chloride|CCC[NH2+]CC(=O)Nc1ccc(Oc2ccccc2)cc1C|22|299.39400000000006|2.6992200000000004|54.94|2|2|0.2777777777777778|7|2|2|22|0|0.7723792586290467|0.5090704013921913|2.7025277527911538|-1.0995130285770818|1|0|False|1|1
38279|N-(2-methyl-4-phenoxyphenyl)-2-(propylamino)acetamide|CCCNCC(=O)Nc1ccc(Oc2ccccc2)cc1C|22|298.3860000000001|3.7254200000000015|50.36|3|2|0.2777777777777778|7|2|2|22|0|0.7658630367509575|0.6147069858554721|1.7455519286153294|-1.4396825343765365|1|0|False|1|1
38282|4-(4-chlorophenyl)piperidin-4-ol|OC1(c2ccc(Cl)cc2)CCNCC1|14|211.69199999999995|1.911|32.26|2|2|0.4545454545454545|1|2|1|14|0|0.7440694533612081|0.2253418529440902|2.252284816461369|0.0281391755926785|1|0|False|1|1
38285|2-tert-butylsulfanyl-1,3-benzothiazole|CC(C)(C)Sc1nc2ccccc2s1|14|223.366|4.186900000000002|12.89|3|0|0.3636363636363636|1|2|2|14|0|0.6724058113498101|0.2716588996591523|2.223319638946576|-1.8070950843405649|1|0|False|1|1
38286|[3-[(2-acetyl-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride|CC(=O)c1cc2cccc(OCC(O)C[NH2+]C(C)C)c2o1|21|292.355|1.3469|76.28|4|2|0.4375|7|2|2|21|2|0.7552415877120682|0.7346702936052519|3.680653853155242|-0.0532572316474128|1|0|False|1|1
38287|1-[7-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzofuran-2-yl]ethanone|CC(=O)c1cc2cccc(OCC(O)CNC(C)(C)C)c2o1|22|305.374|2.763200000000001|71.7|5|2|0.4705882352941176|6|2|2|22|2|0.802980901605519|0.7888698589393122|2.8642225819522693|-0.2957688267576893|1|0|False|1|1
38288|1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzofuran-2-yl]ethanone|CC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2o1|22|305.374|2.763200000000001|71.7|5|2|0.4705882352941176|6|2|2|22|2|0.802980901605519|0.7888698589393122|2.8531710434907307|-0.1450638748771576|1|0|False|1|1
38290|1-[7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1-benzofuran-2-yl]ethanone|CCC(C)NCC(O)COc1cccc2cc(C(C)=O)oc12|22|305.3740000000001|2.763200000000001|71.69999999999999|5|2|0.4705882352941176|8|2|2|22|4|0.7337844871333856|0.7611348525599109|3.0997613618301223|-0.3889685866939576|1|0|False|1|1
38291|1-[2-ethyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-4-yl]ethanone|CCc1cc2c(C(C)=O)ccc(OCC(O)CNC(C)C)c2o1|23|319.40100000000007|2.935500000000001|71.7|5|2|0.5|8|2|2|23|2|0.7320428585783461|0.7735061287149311|3.020462624112973|0.0371976935886839|1|0|False|1|1
38294|1,2,3,4-tetrabromo-5-chloro-6-methylbenzene|Cc1c(Cl)c(Br)c(Br)c(Br)c1Br|12|442.1700000000001|5.698420000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.3575448468413569|0.2003748516145894|2.9471430998693773|-0.014786911501225|0|0|False|1|1
38298|5-(1-methylpiperidin-4-ylidene)chromeno[2,3-b]pyridine|CN1CCC(=C2c3ccccc3Oc3ncccc32)CC1|21|278.3550000000001|3.714800000000002|25.36|3|0|0.2777777777777778|0|4|2|21|0|0.6264996067290511|0.3194778072256307|2.537116077007852|-0.3236110433399|1|0|False|1|1
38304|2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]benzoic acid|O=C(O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1|24|324.336|2.3764000000000003|86.71|3|2|0.1666666666666666|4|3|2|24|2|0.9037879094488253|0.6414679168148726|2.224148770836978|-1.5887905356937422|1|0|False|1|1
38306|1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene|Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc(Cl)c1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.411224251875865|-0.2605472250493315|0|0|False|1|1
38310|4-[di(propan-2-yl)amino]-2,2-diphenylbutanamide|CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C|25|338.4950000000001|3.9669000000000025|46.33|2|1|0.4090909090909091|8|2|2|25|0|0.7915339833212833|0.48879317951727|2.3323080923639328|-0.4085380801120719|1|0|False|1|1
38311|N,N-bis(3-bromopropyl)-4-phenyldiazenylaniline|BrCCCN(CCCBr)c1ccc(N=Nc2ccccc2)cc1|23|439.1950000000001|6.478400000000005|27.96|3|0|0.3333333333333333|9|2|2|23|0|0.3248936075214654|0.4210758918293112|2.6185294400232024|-0.8458086046460171|0|0|True|1|1
38312|2-[[4-[bis(2-bromopropyl)amino]-2-methylphenyl]diazenyl]benzoic acid|Cc1cc(N(CC(C)Br)CC(C)Br)ccc1N=Nc1ccccc1C(=O)O|27|497.23100000000017|6.481820000000006|65.26|4|1|0.35|8|2|2|27|4|0.3355116611524681|0.8103449140310022|3.6958726471671177|-0.7827336554958184|0|0|True|1|1
38319|2-[4-(butylamino)phenyl]acetic acid|CCCCNc1ccc(CC(=O)O)cc1|15|207.273|2.5257000000000005|49.33|2|2|0.4166666666666667|6|1|1|15|0|0.704594628811174|0.3186696884099583|1.629225426496225|-0.6800127722145868|1|0|False|1|1
38320|2-[4-(benzylamino)phenyl]acetic acid|O=C(O)Cc1ccc(NCc2ccccc2)cc1|18|241.29|2.925800000000001|49.33|2|2|0.1333333333333333|5|2|2|18|0|0.8457779479366091|0.4640649604502901|1.474305662678308|-0.7414772289678889|1|0|False|1|1
38321|2-[4-(2-methylprop-2-enylamino)phenyl]acetic acid|C=C(C)CNc1ccc(CC(=O)O)cc1|15|205.25699999999995|2.3017000000000003|49.33|2|2|0.25|5|1|1|15|0|0.725029952185289|0.3145113201993613|1.9602475653329967|-0.50137983311812|1|0|False|1|1
38324|4-amino-2,6-dimethyl-N-(2-morpholin-4-ylethyl)benzamide|Cc1cc(N)cc(C)c1C(=O)NCCN1CCOCC1|20|277.36800000000005|0.94764|67.59|4|2|0.5333333333333333|4|2|1|20|0|0.8040873356490299|0.4887528380955745|2.1362083778090195|-1.4916495006168902|1|0|False|1|1
38325|4-amino-2,6-dimethyl-N-(2-piperidin-1-ylethyl)benzamide|Cc1cc(N)cc(C)c1C(=O)NCCN1CCCCC1|20|275.396|2.1013399999999995|58.36000000000001|3|2|0.5625|4|2|1|20|0|0.8273851495058241|0.4196507924187999|2.055240520666162|-1.257845242833145|1|0|False|1|1
38326|4-amino-2,6-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide|Cc1cc(N)cc(C)c1C(=O)NCCN1CCN(c2ccccc2)CC1|26|352.4820000000001|2.43764|61.60000000000001|4|2|0.3809523809523809|5|3|2|26|0|0.8116290691709264|0.7745783481696618|2.043222005056176|-1.447694468451877|1|0|False|1|1
38327|N-[2-(hydroxyamino)-2-oxoethyl]-4-nitrobenzamide|O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)NO|17|239.187|-0.1699999999999998|121.57|5|3|0.1111111111111111|4|1|1|17|0|0.3822623977765532|0.4008407381200062|1.890287317626509|-1.3800070237857591|1|0|False|1|1
38330|2-[(4,6-dimethylpyridin-1-ium-2-yl)amino]-1-phenylethanol;chloride|Cc1cc(C)[nH+]c(NCC(O)c2ccccc2)c1|18|243.33000000000004|2.26304|46.400000000000006|2|2|0.2666666666666666|4|2|2|18|2|0.8649477212086593|0.4436978641601692|3.5777031122958896|-0.3020588965399389|1|0|False|1|1
38331|2-[(4,6-dimethylpyridin-2-yl)amino]-1-phenylethanol|Cc1cc(C)nc(NCC(O)c2ccccc2)c1|18|242.3220000000001|2.843940000000001|45.150000000000006|3|2|0.2666666666666666|4|2|2|18|2|0.8662005644044459|0.542882910792893|2.4005356914814087|-1.0738681468758828|1|0|False|1|1
38338|N'-(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethane-1,2-diamine|NCCNC1=C(Cl)S(=O)(=O)c2ccccc21|16|258.73|0.8870999999999997|72.19|4|2|0.2|3|2|1|16|0|0.8446014847724366|0.4558093056191838|2.813728195628053|-1.0133932873318434|1|0|False|1|1
38342|[(1R,2S)-1-benzoyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]-dimethylazanium;chloride|C[NH+](C)C1CCc2ccccc2C1OC(=O)c1ccccc1|22|296.39|2.0440000000000005|30.74|2|1|0.3157894736842105|3|3|2|22|4|0.8788637158515726|0.3951407804993109|3.562130808776619|0.3745173473998954|1|0|False|1|1
38344|(1-benzoyloxy-1,2,3,4-tetrahydronaphthalen-2-yl)-dimethylazanium;chloride|C[NH+](C)C1CCc2ccccc2C1OC(=O)c1ccccc1|22|296.39|2.0440000000000005|30.74|2|1|0.3157894736842105|3|3|2|22|4|0.8788637158515726|0.3951407804993109|3.562130808776619|0.3745173473998954|1|0|False|1|1
38348|2-propylsulfanylisoindole-1,3-dione|CCCSN1C(=O)c2ccccc2C1=O|15|221.281|2.3408000000000007|37.38|3|0|0.2727272727272727|3|2|1|15|0|0.5804520802002157|0.2796393724161633|2.521590261661059|-0.3268390633512532|1|0|False|1|1
38349|5,6-dichloro-2-(chloromethyl)-1H-benzimidazole|ClCc1nc2cc(Cl)c(Cl)cc2[nH]1|13|235.501|3.6085|28.68|1|1|0.125|1|2|2|13|0|0.751714175523485|0.2652141732576605|2.416808980778056|-1.5573588814964845|1|0|False|1|1
38353|1-(2-methylsulfanylphenoxy)-3-(propan-2-ylamino)propan-2-ol|CSc1ccccc1OCC(O)CNC(C)C|17|255.38299999999995|2.1461999999999994|41.49|4|2|0.5384615384615384|7|1|1|17|2|0.7325825968365607|0.4531540035911269|2.5973834007140884|-0.7759097339609098|1|0|False|1|1
38354|12,19-dimethyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),5,7,9,11,13,15,17-octaene|Cc1c2c(c(C)c3ccccc13)C1OC1c1ccccc1-2|21|272.34700000000004|5.249640000000004|12.53|1|0|0.2|0|5|3|21|4|0.5091204340542735|0.2041361813088729|3.172338876021312|0.7814642946083475|0|0|False|1|1
38355|N,N-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide;methanesulfonate|CN(C)S(=O)(=O)c1ccc2c(c1)C(N1CC[NH+](C)CC1)Cc1ccccc1S2|28|418.6080000000002|1.5156000000000007|45.06|4|1|0.4285714285714285|3|4|2|28|2|0.820975377604363|0.6830849464119807|3.866066798639471|-0.9597250313850642|1|0|False|1|1
38356|N,N-dimethyl-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide|CN1CCN(C2Cc3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1|28|417.60000000000025|2.9327000000000014|43.86000000000001|5|0|0.4285714285714285|3|4|2|28|2|0.7683289140047614|0.6008383290799965|2.954397470499256|-1.1634518961839933|1|0|False|1|1
38359|4-decoxyaniline|CCCCCCCCCCOc1ccc(N)cc1|18|249.398|4.788300000000004|35.25|2|1|0.625|10|1|1|18|0|0.4778001141824301|0.2333037575239797|1.653288502914993|-0.1878821969789611|1|0|True|1|1
38361|N-[2-(3,4-dihydroxyphenyl)ethyl]adamantane-1-carboxamide|O=C(NCCc1ccc(O)c(O)c1)C12CC3CC(CC(C3)C1)C2|23|315.4130000000001|2.972900000000001|69.56|3|3|0.631578947368421|4|5|1|23|0|0.7482139552030409|0.4106896287369352|3.477945792963566|-0.1007867221403043|1|0|True|1|1
38362|1-(4-morpholin-4-ylphenyl)ethanone|CC(=O)c1ccc(N2CCOCC2)cc1|15|205.25699999999995|1.7258000000000002|29.540000000000003|3|0|0.4166666666666667|2|2|1|15|0|0.6884940584620601|0.2381362664180578|1.629382134904095|-1.4727361000194663|1|0|False|1|1
38363|2-(4-piperidin-1-ylphenyl)acetic acid|O=C(O)Cc1ccc(N2CCCCC2)cc1|16|219.284|2.3040000000000003|40.54|2|1|0.4615384615384615|3|2|1|16|0|0.8476381026287187|0.2771470529811992|1.6098357663182323|-0.8661020800239436|1|0|True|1|1
38367|(3-chlorophenyl)-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-dimethylazanium|CCOP(C)(=O)SCC[N+](C)(C)c1cccc(Cl)c1|19|322.818|4.499500000000004|26.3|3|0|0.5384615384615384|7|1|1|19|2|0.5459100366557018|0.3148293444546441|3.833213552905415|-0.3077234185655157|1|0|False|1|1
38370|(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanamine|COc1ccc(C(N)c2nccc3cc(OC)c(OC)cc23)cc1OC|26|354.4060000000001|3.317300000000002|75.83000000000001|6|1|0.25|6|3|3|26|2|0.731788397422375|0.8455133208667699|2.671931928138552|0.1514815837485231|1|0|False|1|1
38371|N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine|COc1ccc(C(NCCc2ccccc2)c2nccc3cc(OC)c(OC)cc23)cc1OC|34|458.5580000000003|5.1909000000000045|61.84|6|1|0.25|10|4|4|34|2|0.3528796423082554|0.6032771673775147|2.766476314048811|-0.1178676702370499|0|1|False|1|1
38372|N-cyclohexyl-3-(5-nitrofuran-2-yl)propanamide|O=C(CCc1ccc([N+](=O)[O-])o1)NC1CCCCC1|19|266.297|2.569300000000001|85.38|4|1|0.6153846153846154|5|2|1|19|0|0.6552062293116916|0.5034849379658061|2.2342104819860555|-1.4152382106328687|1|0|False|1|1
38376|4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid|O=C(O)c1ccc(N2C(=O)C3=C(CCCC3)C2=O)cc1|20|271.27199999999993|2.1286000000000005|74.68|3|1|0.2666666666666666|2|3|1|20|0|0.8360122924619313|0.3729881679931247|2.185673762424404|-0.351087862126005|1|0|False|1|1
38377|dibenzyl(2-chloropropyl)azanium;chloride|CC(Cl)C[NH+](Cc1ccccc1)Cc1ccccc1|19|274.81500000000005|2.899000000000002|4.44|0|1|0.2941176470588235|6|2|2|19|2|0.7728942305203285|0.3846541141984297|3.4968434829753443|-0.115868535524021|1|0|False|1|1
38378|N,N-dibenzyl-2-chloropropan-1-amine|CC(Cl)CN(Cc1ccccc1)Cc1ccccc1|19|273.807|4.316100000000003|3.24|1|0|0.2941176470588235|6|2|2|19|2|0.7088798629776748|0.360058526884377|2.21424655989842|-0.7552674245110211|1|0|False|1|1
38384|2-bromo-1-pyridin-2-ylethanone|O=C(CBr)c1ccccn1|10|200.03500000000005|1.6591999999999998|29.96|2|0|0.1428571428571428|2|1|1|10|0|0.5362692294887633|0.1935429716542612|2.1481809051370515|-1.2377785533269998|1|0|False|1|1
38385|1,2-dibromo-3-(3,4-dibromophenyl)benzene|Brc1ccc(-c2cccc(Br)c2Br)cc1Br|16|469.7960000000001|6.403600000000003|0.0|0|0|0.0|1|2|2|16|0|0.4529833790477284|0.2967096599481376|2.278313160663018|-0.1039452622321937|0|0|False|1|1
38386|1,2,3-tribromo-4-(4-bromophenoxy)benzene|Brc1ccc(Oc2ccc(Br)c(Br)c2Br)cc1|17|485.795|6.528900000000002|9.23|1|0|0.0|2|2|2|17|0|0.4395520748308191|0.2226801547757824|2.1334014427243524|-0.1175072637428705|0|0|False|1|1
38390|N,N-bis(2-bromoethyl)-4-phenyldiazenylaniline|BrCCN(CCBr)c1ccc(N=Nc2ccccc2)cc1|21|411.1410000000001|5.698200000000004|27.96|3|0|0.25|7|2|2|21|0|0.4246401655219965|0.4849020230288215|2.608090026485133|-0.8342063091481141|0|0|True|1|1
38391|2-[[4-[bis(2-bromoethyl)amino]phenyl]diazenyl]benzoic acid|O=C(O)c1ccccc1N=Nc1ccc(N(CCBr)CCBr)cc1|24|455.15|5.396400000000003|65.25999999999999|4|1|0.2352941176470588|8|2|2|24|0|0.4287253584499866|0.8096156136600525|2.708716514397258|-0.8525268305859625|0|0|True|1|1
38392|2-[[4-[bis(2-bromoethyl)amino]-2-methylphenyl]diazenyl]benzoic acid|Cc1cc(N(CCBr)CCBr)ccc1N=Nc1ccccc1C(=O)O|25|469.1770000000001|5.704820000000005|65.26|4|1|0.2777777777777778|8|2|2|25|0|0.3984574234243881|0.8119277529872516|2.81053277463818|-0.8481432467971959|0|0|True|1|1
38394|2-[[4-[bis(2-methylsulfonyloxyethyl)amino]phenyl]diazenyl]benzoic acid|CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(N=Nc2ccccc2C(=O)O)cc1|32|485.5400000000002|2.559000000000001|151.99999999999997|10|1|0.3157894736842105|12|2|2|32|0|0.3529341747203123|0.3184581902429754|2.867411392745588|-0.7644609839901438|0|0|True|1|1
38395|2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]diazenyl]benzoic acid|Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1N=Nc1ccccc1C(=O)O|33|499.5670000000002|2.867420000000001|151.99999999999997|10|1|0.35|12|2|2|33|0|0.3430210336888979|0.319433152609315|2.95698104539812|-0.7653316987452|0|0|True|1|1
38396|N,N-bis(2-chloropropyl)-4-phenyldiazenylaniline|CC(Cl)CN(CC(C)Cl)c1ccc(N=Nc2ccccc2)cc1|23|350.29300000000006|6.163000000000006|27.96|3|0|0.3333333333333333|7|2|2|23|4|0.4338375068176139|0.4614182139153115|3.418278315011709|-0.7486754872124955|0|0|True|1|1
38397|2-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]benzoic acid|O=C(O)c1ccccc1N=Nc1ccc(N(CCCl)CCCl)cc1|24|366.2480000000001|5.084200000000004|65.25999999999999|4|1|0.2352941176470588|8|2|2|24|0|0.5231208587900119|0.7674288639677904|2.566202939736625|-0.8576998327891957|0|0|True|1|1
38398|2-[[4-[bis(2-iodoethyl)amino]-2-methylphenyl]diazenyl]benzoic acid|Cc1cc(N(CCI)CCI)ccc1N=Nc1ccccc1C(=O)O|25|563.1770000000001|5.785020000000005|65.26|4|1|0.2777777777777778|8|2|2|25|0|0.2516941569849194|0.7967895997518868|2.945952115297521|-0.8707543897655041|0|0|True|1|1
38399|2-[[4-[bis(3-chloropropyl)amino]phenyl]diazenyl]benzoic acid|O=C(O)c1ccccc1N=Nc1ccc(N(CCCCl)CCCCl)cc1|26|394.302|5.864400000000004|65.25999999999999|4|1|0.3157894736842105|10|2|2|26|0|0.4052123276891002|0.6217390272500609|2.6430785539127246|-0.894383001882104|0|0|True|1|1
38400|2-[[4-[bis(3-chloropropyl)amino]-2-methylphenyl]diazenyl]benzoic acid|Cc1cc(N(CCCCl)CCCCl)ccc1N=Nc1ccccc1C(=O)O|27|408.3290000000001|6.172820000000006|65.26|4|1|0.35|10|2|2|27|0|0.3775265899070076|0.6266552350025453|2.7430091602185875|-0.8887738994370927|0|0|True|1|1
38401|2-[[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]diazenyl]benzoic acid|COc1cc(N=Nc2ccccc2C(=O)O)ccc1N(CCCl)CCCl|26|396.2740000000001|5.092800000000003|74.49|5|1|0.2777777777777778|9|2|2|26|0|0.47317802290842|0.7317799923218228|2.7222334936786243|-0.7515267821780461|0|0|True|1|1
38402|bis(2-chloroethyl)-[(4-nitrophenyl)methyl]azanium;chloride|O=[N+]([O-])c1ccc(C[NH+](CCCl)CCCl)cc1|17|278.15899999999993|1.4572999999999998|47.58|2|1|0.4545454545454545|7|1|1|17|0|0.4660725000213547|0.3294866343263974|3.771681311791456|-0.7336880764766411|1|0|False|1|1
38403|2-chloro-N-(2-chloroethyl)-N-[(4-nitrophenyl)methyl]ethanamine|O=[N+]([O-])c1ccc(CN(CCCl)CCCl)cc1|17|277.15099999999995|2.8744000000000014|46.38|3|0|0.4545454545454545|7|1|1|17|0|0.4371250693486759|0.3428759736989861|2.238543832249721|-1.4515211015524645|1|0|False|1|1
38404|2-[[4-[bis(2-bromopropyl)amino]-2-methoxyphenyl]diazenyl]benzoic acid|COc1cc(N(CC(C)Br)CC(C)Br)ccc1N=Nc1ccccc1C(=O)O|28|513.2300000000002|6.182000000000006|74.49|5|1|0.35|9|2|2|28|4|0.3211453081422376|0.7552616908417461|3.7020755357130657|-0.6572643304748856|0|0|True|1|1
38407|N-(acetamidomethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide|CCc1cccc(CC)c1N(CNC(C)=O)C(=O)CCl|20|296.798|2.476800000000001|49.41|2|1|0.4666666666666667|6|1|1|20|0|0.6474913570782836|0.345767963808422|2.667592718468361|-0.7585854484118099|1|0|False|1|1
38409|2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid|O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl|20|331.17600000000004|3.7493000000000016|63.6|4|1|0.0769230769230769|5|2|2|20|0|0.8477638711526184|0.7593019417371327|2.2311336974893408|-1.2189491471487348|1|0|False|1|1
38410|1,2,3,5-tetrachloro-4-(2,3,5,6-tetrachlorophenyl)benzene|Clc1cc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c(Cl)c1Cl|20|429.77200000000016|8.580799999999998|0.0|0|0|0.0|1|2|2|20|0|0.3143277454606898|0.2806248553675476|2.491046591227162|-0.2428338966230049|0|0|False|1|1
38421|2-(benzenesulfonamido)-3-phenylpropanoic acid|O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1|21|305.355|1.6608000000000005|83.47|3|2|0.1333333333333333|6|2|2|21|2|0.8499445184119336|0.6448386920221928|2.041610576618803|-0.7709074588435|1|0|False|1|1
38422|(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoic acid|O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1|22|384.251|2.423300000000001|83.47|3|2|0.1333333333333333|6|2|2|22|2|0.80151246081534|0.7019788816247787|2.169028193553782|-0.8874280321974317|1|0|False|1|1
38423|(1-amino-2-sulfanylethylidene)-[2-(3,4-dimethoxyphenyl)ethyl]azanium;chloride|COc1ccc(CC[NH+]=C(N)CS)cc1OC|17|255.363|-0.3860999999999992|58.45|3|3|0.4166666666666667|6|1|1|17|0|0.3686796969336916|0.3647706306703723|3.216653815883109|-0.0391174727498235|1|0|False|1|1
38424|N'-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylethanimidamide|COc1ccc(CCN=C(N)CS)cc1OC|17|254.355|1.5333|56.84|4|2|0.4166666666666667|6|1|1|17|0|0.4597204002587799|0.4849641087640636|2.415291459090966|-0.1171037169466294|1|0|False|1|1
38436|2-[[2-amino-2-[2-(4-tert-butylsulfanylphenyl)ethylimino]ethyl]disulfanyl]-N'-[2-(4-tert-butylsulfanylphenyl)ethyl]ethanimidamide|CC(C)(C)Sc1ccc(CCN=C(N)CSSCC(N)=NCCc2ccc(SC(C)(C)C)cc2)cc1|36|562.9400000000003|7.348800000000007|76.75999999999999|6|2|0.5|13|2|2|36|0|0.0873763181970547|0.5961433395845842|3.30916436142026|-0.2642914229962361|0|0|False|1|1
38437|1,2-dimethoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|CCCN1CCc2cc(OC)c(OC)c3c2C1Cc1ccccc1-3|24|323.436|4.236100000000004|21.700000000000003|3|0|0.4285714285714285|4|4|2|24|2|0.840012497508495|0.4134274470581698|2.8409158080197443|0.7254381763937253|1|0|False|1|1
38438|2-(1,3-benzodioxol-5-yl)-3-[2,4-bis(phenylmethoxy)phenyl]-3-oxopropanal|O=CC(C(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1)c1ccc2c(c1)OCO2|36|480.51600000000025|5.738700000000005|71.06000000000002|6|0|0.1333333333333333|10|5|4|36|2|0.1638086768461301|0.515670286043349|2.8983154779153164|-0.1421213269560305|0|1|False|1|1
38441|2-(3,5-dimethylpyrazol-1-yl)-1H-benzimidazole|Cc1cc(C)n(-c2nc3ccccc3[nH]2)n1|16|212.25600000000009|2.3654399999999995|46.5|3|1|0.1666666666666666|1|3|3|16|0|0.672717775407736|0.4681848865628997|2.167224729528934|-2.2844517787802565|1|0|False|1|1
38446|1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenoxy)benzene|Clc1cc(Oc2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl|21|445.7710000000002|8.7061|9.23|1|0|0.0|2|2|2|21|0|0.331564741459513|0.2111630079742703|2.60012306099161|-0.3268634826288143|0|0|False|1|1
38447|2-chloro-N-(2-chloroethyl)-N-[(3-iodophenyl)methyl]ethanamine|ClCCN(CCCl)Cc1cccc(I)c1|15|358.05|3.570800000000003|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.5553438026248828|0.2772235188754954|2.451525426496225|-1.6162690024722|1|0|False|1|1
38448|2-chloro-N-(2-chloroethyl)-N-[(2-iodophenyl)methyl]ethanamine|ClCCN(CCCl)Cc1ccccc1I|15|358.05|3.570800000000003|3.24|1|0|0.4545454545454545|6|1|1|15|0|0.5553438026248828|0.2772235188754954|2.509781470452268|-1.0624100175738933|1|0|False|1|1
38453|2-acetyloxyethyl-[2-[4-[4-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium;dibromide|CC(=O)OCC[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCOC(C)=O)cc2)cc1|36|498.6200000000004|2.7708000000000013|86.74000000000001|6|0|0.4285714285714285|11|2|2|36|0|0.3498506624343678|0.5084539798242702|3.147860533757706|0.1210526358762611|1|0|False|1|1
38454|2-acetyloxyethyl-[2-[4-[4-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium|CC(=O)OCC[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCOC(C)=O)cc2)cc1|36|498.6200000000004|2.7708000000000013|86.74000000000001|6|0|0.4285714285714285|11|2|2|36|0|0.3498506624343678|0.5084539798242702|3.147860533757706|0.1210526358762611|1|0|False|1|1
38456|N-(1-benzylcyclopentyl)-2-chlorobenzamide|O=C(NC1(Cc2ccccc2)CCCC1)c1ccccc1Cl|22|313.828|4.625300000000004|29.1|1|1|0.3157894736842105|4|3|2|22|0|0.876044023323006|0.3550167166651664|2.0014877802636803|-0.7055371279675999|1|0|False|1|1
38457|[2-[(1-benzylcyclopentyl)amino]-2-oxoethyl]-(2-methylpropyl)azanium;chloride|CC(C)C[NH2+]CC(=O)NC1(Cc2ccccc2)CCCC1|21|289.4430000000001|1.8775|45.71|1|2|0.6111111111111112|7|2|1|21|0|0.7907755745770497|0.2814456773142584|3.199790543509092|-0.0777879025031666|1|0|False|1|1
38458|N-(1-benzylcyclopentyl)-2-(2-methylpropylamino)acetamide|CC(C)CNCC(=O)NC1(Cc2ccccc2)CCCC1|21|288.4350000000001|2.9037000000000006|41.13|2|2|0.6111111111111112|7|2|1|21|0|0.8097749143532932|0.3320619330333686|2.289724389662938|-0.3298735666394999|1|0|False|1|1
38460|8-chloro-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol|CN(C)CCCC1(O)c2ccc(Cl)cc2OCCC1c1ccccc1|25|359.89700000000005|4.435700000000003|32.7|3|1|0.4285714285714285|5|3|2|25|4|0.8564029933851921|0.5748912890302017|3.258251846720228|0.3821792012499241|1|0|False|1|1
38462|8-chloro-4,5-bis[3-(dimethylamino)propyl]-4-phenyl-2,3-dihydro-1-benzoxepin-5-ol|CN(C)CCCC1(O)c2ccc(Cl)cc2OCCC1(CCCN(C)C)c1ccccc1|31|445.04700000000025|4.931700000000005|35.940000000000005|4|1|0.5384615384615384|9|3|2|31|4|0.5943215248366629|0.6254875986807729|3.662972390508668|0.1277737987475032|1|0|False|1|1
38472|10-methyl-8,9,11,12-tetrahydro-7H-naphtho[2,1-b][1,6]naphthyridine|CN1CCC2=C(Cc3c(ccc4ccccc34)N2)C1|19|250.34500000000003|3.397400000000001|15.27|2|1|0.2941176470588235|0|4|2|19|0|0.7706410041745309|0.2699331548525845|2.721930811656385|-0.0464547202543894|1|0|False|1|1
38473|3-benzhydryloxy-1-cyclohexylazetidine|c1ccc(C(OC2CN(C3CCCCC3)C2)c2ccccc2)cc1|24|321.46399999999994|4.809500000000004|12.47|2|0|0.4545454545454545|5|4|2|24|0|0.7833979078814548|0.3062505860516399|2.097574299114612|-0.2583054217494834|1|0|False|1|1
38474|9-N,9-N,5,7-tetramethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene-4,9-diamine|Cc1cc(N(C)C)c2ncnc-2c2nc(N)n(C)c12|19|256.31300000000005|1.4247199999999998|72.86000000000001|6|1|0.3076923076923077|1|3|1|19|0|0.7126103697906543|0.3797557437509813|3.079127345891381|-0.6662635564000998|1|0|False|1|1
38475|2,7,10-trimethylacridin-10-ium-3,6-diamine;chloride|Cc1cc2cc3cc(C)c(N)cc3[n+](C)c2cc1N|19|252.341|2.5987399999999994|55.92|2|2|0.1875|0|3|3|19|0|0.3669079885456035|0.4055487389391825|2.9249610737020326|0.0054788143071526|1|0|True|1|1
38476|2,7,10-trimethylacridin-10-ium-3,6-diamine|Cc1cc2cc3cc(C)c(N)cc3[n+](C)c2cc1N|19|252.341|2.5987399999999994|55.92|2|2|0.1875|0|3|3|19|0|0.3669079885456035|0.4055487389391825|2.9249610737020326|0.0054788143071526|1|0|True|1|1
38479|3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline|CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]|20|281.312|3.720340000000003|98.31|5|1|0.5384615384615384|6|1|1|20|0|0.6324787439003923|0.5291427497678874|2.6468193456872964|-0.8632578993471247|1|0|False|1|1
38492|7-(hydroxymethyl)-12-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol|Cc1c2c(c(CO)c3ccccc13)C(O)C(O)c1ccccc1-2|23|306.36100000000005|3.387920000000001|60.69|3|3|0.2|1|4|3|23|4|0.645648323187944|0.508820606255164|3.281292989567924|0.8333047987139693|1|0|False|1|1
38493|[4-(4-fluorophenyl)-4-oxobutyl]-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]azanium;chloride|O=C(CCC[NH2+]C1CCC(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1|29|408.4590000000002|5.097200000000004|33.68|1|1|0.4347826086956521|7|3|2|29|0|0.3861571142855224|0.4119705380936497|3.0240225200202886|-0.8063743558496899|0|0|False|1|1
38494|1-(4-fluorophenyl)-4-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]butan-1-one|O=C(CCCNC1CCC(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1|29|407.45100000000014|6.1234000000000055|29.1|2|1|0.4347826086956521|7|3|2|29|0|0.3401619934129279|0.4747589027242598|2.207172050977136|-0.9641750417706656|0|0|False|1|1
38495|[4-(4-fluorophenyl)-4-oxobutyl]-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]azanium;chloride|O=C(CCC[NH2+]C1CCC(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1|29|408.4590000000002|5.097200000000004|33.68|1|1|0.4347826086956521|7|3|2|29|0|0.3861571142855224|0.4119705380936497|2.987575052853309|-0.7111331671361033|0|0|False|1|1
38496|1-(4-fluorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]butan-1-one|O=C(CCCNC1CCC(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1|29|407.45100000000014|6.1234000000000055|29.1|2|1|0.4347826086956521|7|3|2|29|0|0.3401619934129279|0.4747589027242598|2.170724583810157|-0.8689338530570794|0|0|False|1|1
38497|acridine-1,6-diamine|Nc1ccc2cc3c(N)cccc3nc2c1|16|209.25200000000004|2.5524000000000004|64.93|3|2|0.0|0|3|3|16|0|0.4414472626928828|0.4876638558983603|2.0246544954152217|-0.5790902988566|1|0|False|1|1
38498|2,4-dimethylacridin-9-amine|Cc1cc(C)c2nc3ccccc3c(N)c2c1|17|222.291|3.587040000000001|38.91|2|1|0.1333333333333333|0|3|3|17|0|0.5902590373261304|0.3567767378619878|1.9669963895328628|-0.8115052549143646|1|0|True|1|1
38499|4-phenylacridin-9-amine|Nc1c2ccccc2nc2c(-c3ccccc3)cccc12|21|270.33500000000004|4.637200000000002|38.91|2|1|0.0|1|4|4|21|0|0.5117644254907687|0.3479923316945602|1.8038863003329129|-0.4823870495482095|1|0|True|1|1
38500|6-chloroacridin-2-amine|Nc1ccc2nc3cc(Cl)ccc3cc2c1|16|228.682|3.6236000000000006|38.91|2|1|0.0|0|3|3|16|0|0.4715008338671588|0.3590389347891394|1.928276234545656|-1.082585695047956|1|0|False|1|1
38501|6-chloroacridin-3-amine|Nc1ccc2cc3ccc(Cl)cc3nc2c1|16|228.682|3.6236000000000015|38.91|2|1|0.0|0|3|3|16|0|0.4715008338671588|0.3590389347891394|1.926283592405188|-0.9375236264848312|1|0|False|1|1
38502|acridine-3,5-diamine|Nc1ccc2cc3cccc(N)c3nc2c1|16|209.252|2.5524|64.93|3|2|0.0|0|3|3|16|0|0.4414472626928828|0.4876638558983603|2.120945465314888|-0.6332352803287248|1|0|False|1|1
38503|4-(4-fluorophenyl)-7-methyl-1-propan-2-ylquinazolin-2-one|Cc1ccc2c(-c3ccc(F)cc3)nc(=O)n(C(C)C)c2c1|22|296.345|4.091920000000004|34.89|3|0|0.2222222222222222|2|3|3|22|0|0.7135680300655832|0.4331827514679764|2.1636570267958355|-1.395885821795868|1|0|False|1|1
38504|6-chloro-3-(chloromethyl)-1,3-benzoxazol-2-one|O=c1oc2cc(Cl)ccc2n1CCl|13|218.039|2.4442000000000004|35.14|3|0|0.125|1|2|2|13|0|0.6886843323937384|0.3342676574516271|2.476732057701133|-1.581162314107077|1|0|False|1|1
38507|N',N'-diethyl-N-(2-nitrophenyl)ethane-1,2-diamine|CCN(CC)CCNc1ccccc1[N+](=O)[O-]|17|237.30300000000005|2.3485000000000005|58.41|4|1|0.5|7|1|1|17|0|0.5838790420765235|0.4778810552354939|1.960309789696531|-2.0402852580089297|1|0|False|1|1
38508|N-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-2-amine|COc1ccc(NC2=NCCO2)c2c1CCCC2|18|246.30999999999992|2.3721000000000005|42.85|4|1|0.5|2|3|1|18|0|0.8708242965021692|0.38157335132294|2.687918183611652|-0.2301376358278721|1|0|False|1|1
38510|5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-1H-indole;chloride|COc1cc2[nH]c(C)c(CC[NH+]3CCN(c4ccccc4)CC3)c2cc1OC|28|380.51200000000017|2.4411200000000006|41.93000000000001|3|2|0.391304347826087|6|4|3|28|0|0.690285188057603|0.6925166875032661|3.211686177141296|-0.6052903226217284|1|0|True|1|1
38512|N,N-dimethyl-2-[4-(2-nitro-1,2-diphenylethenyl)phenoxy]ethanamine|CN(C)CCOc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccccc2)cc1|29|388.4670000000001|4.820300000000004|55.61|4|0|0.1666666666666666|8|3|3|29|0|0.3153457314519269|0.7007277252478828|2.3179057000198355|-0.5937377646206138|1|0|False|1|1
38514|N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide|CC(=O)NC(C)Cc1cccc(C(F)(F)F)c1|17|245.244|2.772500000000001|29.1|1|1|0.4166666666666667|3|1|1|17|2|0.8712318594028542|0.2199524845751411|2.3482619604522217|-1.2351545774255472|1|0|False|1|1
38516|[4-(4-fluorophenyl)-4-oxobutyl]-[4-(4-methoxyphenyl)cyclohexyl]azanium;chloride|COc1ccc(C2CCC([NH2+]CCCC(=O)c3ccc(F)cc3)CC2)cc1|27|370.48800000000006|4.087000000000003|42.91|2|1|0.4347826086956521|8|3|2|27|0|0.5618146345370212|0.4935238965231561|2.861848447045123|-0.4961287180868072|1|0|False|1|1
38517|1-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butan-1-one|COc1ccc(C2CCC(NCCCC(=O)c3ccc(F)cc3)CC2)cc1|27|369.4800000000001|5.113200000000004|38.33|3|1|0.4347826086956521|8|3|2|27|0|0.5187887295519192|0.5872992881276149|2.0031082103587323|-0.6656183437056332|0|0|False|1|1
38518|4,5-dimethylacridine-3,6-diamine|Cc1c(N)ccc2cc3ccc(N)c(C)c3nc12|18|237.30599999999995|3.169240000000001|64.93|3|2|0.1333333333333333|0|3|3|18|0|0.4659624892789388|0.5047032224566709|2.495066810607298|-0.2450005021605611|1|0|False|1|1
38528|3-acetamido-5-(2-amino-2-oxoethyl)-2,4,6-triiodobenzoic acid|CC(=O)Nc1c(I)c(CC(N)=O)c(I)c(C(=O)O)c1I|20|613.9150000000002|2.1848|109.49|3|3|0.1818181818181818|4|1|1|20|0|0.4526383950777753|0.4089438540156968|2.949860591771529|-0.3306983119146699|0|0|False|1|1
38529|3-acetamido-5-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,4,6-triiodobenzoic acid|CC(=O)Nc1c(I)c(CC(=O)NCCO)c(I)c(C(=O)O)c1I|23|657.9680000000002|1.808|115.73|4|4|0.3076923076923077|6|1|1|23|0|0.3487802663503032|0.3562443819140223|2.86454438835845|-0.5255074483002131|0|0|False|1|1
38531|6,8-difluoro-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine|CN(C)C1CCc2[nH]c3c(F)cc(F)cc3c2C1|18|250.292|2.865000000000001|19.03|1|1|0.4285714285714285|1|3|2|18|2|0.8242273056090227|0.2452604261529458|3.0752234199881974|-0.9002752412404281|1|0|True|1|1
38535|N-[(2-bromophenyl)methyl]-2-chloro-N-ethylpropan-1-amine|CCN(Cc1ccccc1Br)CC(C)Cl|15|290.63199999999995|3.898300000000003|3.24|1|0|0.5|5|1|1|15|2|0.7435493369884725|0.2569803454937899|2.6814575780910044|-1.4018710551203195|1|0|False|1|1
38536|(2-bromophenyl)methyl-(3-chloropropyl)azanium;chloride|ClCCC[NH2+]Cc1ccccc1Br|13|263.586|2.1414|16.61|0|1|0.4|5|1|1|13|0|0.6191656850033889|0.191219328663827|3.544868856037932|-0.5987019976565693|1|0|False|1|1
38537|N-[(2-bromophenyl)methyl]-3-chloropropan-1-amine|ClCCCNCc1ccccc1Br|13|262.57800000000003|3.167600000000001|12.03|1|1|0.4|5|1|1|13|0|0.6348021095197828|0.1997133766403674|1.981697962067038|-0.9891217129141536|1|0|False|1|1
38539|N-[(2-bromophenyl)methyl]-3-chloro-N-methylpropan-1-amine|CN(CCCCl)Cc1ccccc1Br|14|276.605|3.509800000000003|3.24|1|0|0.4545454545454545|5|1|1|14|0|0.744047923538353|0.2527447954273592|2.0688569170530844|-1.4643957040007998|1|0|False|1|1
38541|N-[(2-bromophenyl)methyl]-3-chloro-N-ethylpropan-1-amine|CCN(CCCCl)Cc1ccccc1Br|15|290.632|3.8999000000000033|3.24|1|0|0.5|6|1|1|15|0|0.7183227461780838|0.2591538653866488|2.1022034484742456|-1.5402161853093463|1|0|False|1|1
38543|3-bromo-N-[(2-bromophenyl)methyl]-N-ethylpropan-1-amine|CCN(CCCBr)Cc1ccccc1Br|15|335.083|4.056000000000004|3.24|1|0|0.5|6|1|1|15|0|0.7090818173744825|0.2714121883352985|2.1736858660566654|-1.4530488988415065|1|0|False|1|1
38545|N-[(2-bromophenyl)methyl]-N-ethyl-3-iodopropan-1-amine|CCN(CCCI)Cc1ccccc1Br|15|382.083|4.096100000000003|3.24|1|0|0.5|6|1|1|15|0|0.5293410091397601|0.2833851660672848|2.3265935583643564|-1.449041653984286|1|0|False|1|1
38547|N-[(2-bromophenyl)methyl]-3-chloro-N-propylpropan-1-amine|CCCN(CCCCl)Cc1ccccc1Br|16|304.659|4.2900000000000045|3.24|1|0|0.5384615384615384|7|1|1|16|0|0.6792802742869251|0.2627455365598967|2.1332069368867934|-1.5459097637280743|1|0|False|1|1
38549|N-[(2-bromophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine|CC(C)N(CCCCl)Cc1ccccc1Br|16|304.659|4.288400000000004|3.24|1|0|0.5384615384615384|6|1|1|16|0|0.7087624324706284|0.2632912860132914|2.201784838984697|-1.3742322319621056|1|0|False|1|1
38551|N-[(2-bromophenyl)methyl]-3-chloro-N-prop-2-enylpropan-1-amine|C=CCN(CCCCl)Cc1ccccc1Br|16|302.64300000000003|4.066000000000003|3.24|1|0|0.3846153846153846|7|1|1|16|0|0.5420372405123768|0.2620750768235071|2.3682869368867934|-1.435008458154337|1|0|False|1|1
38552|(2-bromophenyl)methyl-tert-butyl-(3-chloropropyl)azanium;chloride|CC(C)(C)[NH+](CCCCl)Cc1ccccc1Br|17|319.694|3.261400000000002|4.44|0|1|0.5714285714285714|5|1|1|17|2|0.7946551429166379|0.283769280973019|3.9894810239973726|-0.4088209233181882|1|0|False|1|1
38553|N-[(2-bromophenyl)methyl]-N-(3-chloropropyl)-2-methylpropan-2-amine|CC(C)(C)N(CCCCl)Cc1ccccc1Br|17|318.68600000000004|4.678500000000004|3.24|1|0|0.5714285714285714|5|1|1|17|0|0.7126021796439562|0.2650390681077501|2.435082300904101|-0.8326159790483058|1|0|False|1|1
38555|N-[(2-bromophenyl)methyl]-4-chloro-N-ethylbutan-1-amine|CCN(CCCCCl)Cc1ccccc1Br|16|304.659|4.2900000000000045|3.24|1|0|0.5384615384615384|7|1|1|16|0|0.5363782568854437|0.2627455365598967|2.0907577061175626|-1.4306035239987622|1|0|False|1|1
38557|N-[(2-bromophenyl)methyl]-4-chloro-N-ethylpentan-1-amine|CCN(CCCC(C)Cl)Cc1ccccc1Br|17|318.686|4.678500000000004|3.24|1|0|0.5714285714285714|7|1|1|17|2|0.6598803443564675|0.2667248840251414|2.6817477214996863|-1.262897326746323|1|0|False|1|1
38559|4-bromo-N-[(2-bromophenyl)methyl]-N-ethylpentan-1-amine|CCN(CCCC(C)Br)Cc1ccccc1Br|17|363.137|4.8346000000000044|3.24|1|0|0.5714285714285714|7|1|1|17|2|0.6273337783907821|0.2783041260890782|2.733871125755005|-1.1167193341273822|1|0|False|1|1
38560|(2-bromophenyl)methyl-(5-chloropentyl)-ethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CCCCCCl)Cc1ccccc1Br|17|319.694|3.2630000000000017|4.44|0|1|0.5714285714285714|8|1|1|17|2|0.5539743643639445|0.2761096290218084|3.9600100373753|-0.3204951062818941|1|0|False|1|1
38561|N-[(2-bromophenyl)methyl]-5-chloro-N-ethylpentan-1-amine|CCN(CCCCCCl)Cc1ccccc1Br|17|318.68600000000004|4.680100000000005|3.24|1|0|0.5714285714285714|8|1|1|17|0|0.4967128058905032|0.2578826693658445|2.0894108126097883|-1.2837200999094232|1|0|False|1|1
38563|5-bromo-N-[(2-bromophenyl)methyl]-N-ethylpentan-1-amine|CCN(CCCCCBr)Cc1ccccc1Br|17|363.137|4.836200000000004|3.24|1|0|0.5714285714285714|8|1|1|17|0|0.472204331035857|0.2690778473945881|2.1353627356867104|-1.225089543199741|1|0|False|1|1
38564|(2-bromophenyl)methyl-(6-chlorohexyl)-ethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CCCCCCCl)Cc1ccccc1Br|18|333.721|3.653100000000002|4.44|0|1|0.6|9|1|1|18|2|0.519531309358993|0.2494288837881383|3.876845193743853|-0.3026898225995666|1|0|False|1|1
38565|N-[(2-bromophenyl)methyl]-6-chloro-N-ethylhexan-1-amine|CCN(CCCCCCCl)Cc1ccccc1Br|18|332.713|5.070200000000005|3.24|1|0|0.6|9|1|1|18|0|0.4505644107370209|0.2325043850741812|2.091762937304132|-1.212402316581122|0|0|False|1|1
38567|1-(4-aminophenyl)-3-pyridin-4-ylprop-2-en-1-one|Nc1ccc(C(=O)C=Cc2ccncc2)cc1|17|224.26300000000003|2.5599000000000007|55.98|3|1|0.0|3|2|2|17|0|0.4949335692113725|0.5239427698224408|1.9643139915736825|-0.3079299151205705|1|0|False|1|1
38575|1-[4-[bis(2-hydroxyethyl)amino]phenyl]ethanone|CC(=O)c1ccc(N(CCO)CCO)cc1|16|223.272|0.6802000000000001|60.77000000000001|4|2|0.4166666666666667|6|1|1|16|0|0.6961926735501718|0.4667187182138926|2.001843230593087|-0.8305529827055624|1|0|False|1|1
38576|1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(4-methoxyphenyl)propan-1-ol|COc1ccc(CCC(O)c2c(OCCN3CCCCC3)c(OC)c3occc3c2OC)cc1|34|469.5780000000003|4.989500000000005|73.53|7|1|0.4814814814814814|11|4|3|34|2|0.4240858320959143|0.5986629531259791|3.080618700234056|0.2065045113236265|1|1|False|1|1
38577|2-hydroxy-2-oxoacetate;2-[[5-(1-hydroxy-3-phenylpropyl)-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium|COc1c(C(O)CCc2ccccc2)c(OCC[NH+](C)C)c(OC)c2occc12|29|400.4950000000002|2.639500000000001|65.5|5|2|0.391304347826087|10|3|3|29|2|0.547786471944155|0.716786050728966|3.726055609701371|0.7667371830627382|1|0|False|1|1
38578|1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-phenylpropan-1-ol|COc1c(C(O)CCc2ccccc2)c(OCCN(C)C)c(OC)c2occc12|29|399.4870000000002|4.056600000000003|64.3|6|1|0.391304347826087|10|3|3|29|2|0.5547496182260858|0.664860985836566|3.0452368479752936|0.4575290426708069|1|0|False|1|1
38580|1-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-5-yl]-3-phenylpropan-1-ol|COc1c(C(O)CCc2ccccc2)c(OCCN2CCCC2)c(OC)c2occc12|31|425.5250000000003|4.590800000000004|64.3|6|1|0.44|10|4|3|31|2|0.5125554973082478|0.6758865458132549|3.023614466829448|0.2506449412186226|1|1|False|1|1
38582|1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-phenylpropan-1-ol|COc1c(C(O)CCc2ccccc2)c(OCCN2CCCCC2)c(OC)c2occc12|32|439.5520000000004|4.9809000000000045|64.3|6|1|0.4615384615384615|10|4|3|32|2|0.4806319184343234|0.6803451468272383|3.033486649543584|0.2319394905243219|1|1|False|1|1
38584|1-[4,7-dimethoxy-6-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]-3-phenylpropan-1-ol|COc1c(C(O)CCc2ccccc2)c(OCCN2CCOCC2)c(OC)c2occc12|32|441.52400000000034|3.827200000000003|73.53|7|1|0.44|10|4|3|32|2|0.512604377430407|0.6116754844107023|3.0822414882532616|0.0754194327042937|1|0|False|1|1
38585|2-[[5-[1-hydroxy-3-(4-methoxyphenyl)propyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|COc1ccc(CCC(O)c2c(OCC[NH+](C)C)c(OC)c3occc3c2OC)cc1|31|430.5210000000002|2.6481000000000003|74.73|6|2|0.4166666666666667|11|3|3|31|2|0.4872643208248716|0.6678419264061671|3.7247096922936382|0.704337677324013|1|0|False|1|1
38586|1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)propan-1-ol|COc1ccc(CCC(O)c2c(OCCN(C)C)c(OC)c3occc3c2OC)cc1|31|429.5130000000002|4.065200000000004|73.53|7|1|0.4166666666666667|11|3|3|31|2|0.4925860919137088|0.5900456082130653|3.083018445609289|0.4150784492154323|1|0|False|1|1
38587|1-[6-[2-(diethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)propan-1-ol|CCN(CC)CCOc1c(C(O)CCc2ccc(OC)cc2)c(OC)c2ccoc2c1OC|33|457.5670000000002|4.845400000000005|73.53000000000002|7|1|0.4615384615384615|13|3|3|33|2|0.3934426497701588|0.5939846138213905|3.1343699227690927|0.2159366872518303|1|0|False|1|1
38588|1-[6-[2-[di(propan-2-yl)amino]ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)propan-1-ol|COc1ccc(CCC(O)c2c(OCCN(C(C)C)C(C)C)c(OC)c3occc3c2OC)cc1|35|485.62100000000027|5.622400000000006|73.53|7|1|0.5|13|3|3|35|2|0.3366624389329417|0.5961970306449871|3.260784619830812|0.2729581941002257|0|0|False|1|1
38589|1-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(4-methoxyphenyl)propan-1-ol|COc1ccc(CCC(O)c2c(OCCN3CCCC3)c(OC)c3occc3c2OC)cc1|33|455.5510000000003|4.599400000000005|73.53|7|1|0.4615384615384615|11|4|3|33|2|0.4529553797364171|0.5966085179127925|3.068692780285091|0.2233055413940091|1|1|False|1|1
38590|3-(4-chlorophenyl)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]propan-1-ol|COc1c(C(O)CCc2ccc(Cl)cc2)c(OCCN(C)C)c(OC)c2occc12|30|433.9320000000003|4.710000000000004|64.3|6|1|0.391304347826087|10|3|3|30|2|0.4992024627745652|0.6785596915764659|3.1016210597015057|0.2660055361093467|1|0|False|1|1
38592|3-(3,4-dichlorophenyl)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]propan-1-ol|COc1c(C(O)CCc2ccc(Cl)c(Cl)c2)c(OCCN(C)C)c(OC)c2occc12|31|468.3770000000004|5.363400000000005|64.3|6|1|0.391304347826087|10|3|3|31|2|0.4321800289034637|0.6860310075160231|3.196226631409055|0.1943876114967032|0|0|False|1|1
38593|2-[[5-[3-(4-fluorophenyl)-1-hydroxypropyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|COc1c(C(O)CCc2ccc(F)cc2)c(OCC[NH+](C)C)c(OC)c2occc12|30|418.4850000000002|2.7786000000000017|65.5|5|2|0.391304347826087|10|3|3|30|2|0.5301552216353025|0.7258524680242365|3.770485894866341|0.4900115177352466|1|0|False|1|1
38594|1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-fluorophenyl)propan-1-ol|COc1c(C(O)CCc2ccc(F)cc2)c(OCCN(C)C)c(OC)c2occc12|30|417.4770000000002|4.195700000000003|64.3|6|1|0.391304347826087|10|3|3|30|2|0.5335671595282504|0.6726253949549527|3.1058771036575497|0.19111031535638|1|0|False|1|1
38595|4-[3-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2ccc(O)cc2)c(OCCN(C)C)c(OC)c2occc12|30|415.4860000000002|3.762200000000002|84.53|7|2|0.391304347826087|10|3|3|30|2|0.5214648729332074|0.6098420858818293|3.1603716091520546|0.6321738770140467|1|0|False|1|1
38596|4-[3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2ccc(O)cc2)c(OCCN2CCCCC2)c(OC)c2occc12|33|455.5510000000004|4.686500000000005|84.53|7|2|0.4615384615384615|10|4|3|33|2|0.4588789661692112|0.621847074288937|3.141726140608978|0.3975435687801908|1|1|False|1|1
38597|2-hydroxy-2-oxoacetate;2-[[5-[1-hydroxy-3-(4-propoxyphenyl)propyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium|CCCOc1ccc(CCC(O)c2c(OCC[NH+](C)C)c(OC)c3occc3c2OC)cc1|33|458.5750000000002|3.428300000000002|74.73|6|2|0.4615384615384615|13|3|3|33|2|0.4088685004604881|0.6755506259283387|3.742289029468843|0.5497389873882241|1|0|False|1|1
38598|1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-propoxyphenyl)propan-1-ol|CCCOc1ccc(CCC(O)c2c(OCCN(C)C)c(OC)c3occc3c2OC)cc1|33|457.5670000000002|4.845400000000005|73.53|7|1|0.4615384615384615|13|3|3|33|2|0.3934426497701588|0.5939846138213905|3.141997218054452|0.2780106215892546|1|0|False|1|1
38599|2-[[5-[3-(4-butoxyphenyl)-1-hydroxypropyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|CCCCOc1ccc(CCC(O)c2c(OCC[NH+](C)C)c(OC)c3occc3c2OC)cc1|34|472.6020000000002|3.818400000000002|74.73|6|2|0.4814814814814814|14|3|3|34|2|0.347653552156413|0.6786874350405907|3.726364932573144|0.5726351550201294|1|0|False|1|1
38600|3-(4-butoxyphenyl)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]propan-1-ol|CCCCOc1ccc(CCC(O)c2c(OCCN(C)C)c(OC)c3occc3c2OC)cc1|34|471.5940000000002|5.235500000000005|73.53|7|1|0.4814814814814814|14|3|3|34|2|0.3225597343929652|0.5956799882521955|3.144832240265452|0.308898799979953|0|0|False|1|1
38601|2-[[5-[1-hydroxy-3-(2-methoxyphenyl)propyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|COc1ccccc1CCC(O)c1c(OCC[NH+](C)C)c(OC)c2occc2c1OC|31|430.5210000000002|2.6481000000000003|74.73|6|2|0.4166666666666667|11|3|3|31|2|0.4872643208248716|0.6678419264061671|3.780864599455444|0.6948333427795067|1|0|False|1|1
38602|1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-methoxyphenyl)propan-1-ol|COc1ccccc1CCC(O)c1c(OCCN(C)C)c(OC)c2occc2c1OC|31|429.5130000000002|4.065200000000004|73.53|7|1|0.4166666666666667|11|3|3|31|2|0.4925860919137088|0.5900456082130653|3.1391733527710928|0.4055741146709258|1|0|False|1|1
38603|1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(3-methoxyphenyl)propan-1-ol|COc1cccc(CCC(O)c2c(OCCN(C)C)c(OC)c3occc3c2OC)c1|31|429.5130000000002|4.065200000000004|73.53|7|1|0.4166666666666667|11|3|3|31|2|0.4925860919137088|0.5900456082130653|3.124459824919633|0.3485869978918968|1|0|False|1|1
38604|2-[3-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2ccccc2O)c(OCCN(C)C)c(OC)c2occc12|30|415.4860000000002|3.762200000000002|84.53|7|2|0.391304347826087|10|3|3|30|2|0.5214648729332074|0.6098420858818293|3.217251279481724|0.6200424860507134|1|0|False|1|1
38605|3-[3-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2cccc(O)c2)c(OCCN(C)C)c(OC)c2occc12|30|415.4860000000002|3.762200000000002|84.53|7|2|0.391304347826087|10|3|3|30|2|0.5214648729332074|0.6098420858818293|3.207352927833374|0.6361882011987601|1|0|False|1|1
38606|2-[3-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2ccccc2O)c(OCCN2CCCC2)c(OC)c2occc12|32|441.52400000000034|4.296400000000004|84.53|7|2|0.44|10|4|3|32|2|0.485306643865233|0.6185657996415176|3.18561113438553|0.4094664225576656|1|1|False|1|1
38607|3-[3-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2cccc(O)c2)c(OCCN2CCCC2)c(OC)c2occc12|32|441.52400000000034|4.296400000000004|84.53|7|2|0.44|10|4|3|32|2|0.485306643865233|0.6185657996415176|3.1765735089674703|0.4246030305089594|1|1|False|1|1
38608|4-[3-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2ccc(O)cc2)c(OCCN2CCCC2)c(OC)c2occc12|32|441.52400000000034|4.296400000000004|84.53|7|2|0.44|10|4|3|32|2|0.485306643865233|0.6185657996415176|3.133677522345396|0.4208396015857906|1|1|False|1|1
38609|2-[3-[4,7-dimethoxy-6-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2ccccc2O)c(OCCN2CCOCC2)c(OC)c2occc12|33|457.5230000000004|3.5328000000000026|93.76|8|2|0.44|10|4|3|33|2|0.4776352892662203|0.5371802693679858|3.239748164900476|0.2347380057759212|1|0|False|1|1
38610|3-[3-[4,7-dimethoxy-6-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2cccc(O)c2)c(OCCN2CCOCC2)c(OC)c2occc12|33|457.5230000000004|3.5328000000000026|93.76|8|2|0.44|10|4|3|33|2|0.4776352892662203|0.5371802693679858|3.230995938179825|0.2494159286377819|1|0|False|1|1
38611|4-[3-[4,7-dimethoxy-6-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2ccc(O)cc2)c(OCCN2CCOCC2)c(OC)c2occc12|33|457.5230000000004|3.5328000000000026|93.76|8|2|0.44|10|4|3|33|2|0.4776352892662203|0.5371802693679858|3.189454561661609|0.2457665430153152|1|0|False|1|1
38612|2-[3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2ccccc2O)c(OCCN2CCCCC2)c(OC)c2occc12|33|455.5510000000004|4.686500000000005|84.53|7|2|0.4615384615384615|10|4|3|33|2|0.4588789661692112|0.621847074288937|3.192019743847844|0.3865150315407969|1|1|False|1|1
38613|3-[3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2cccc(O)c2)c(OCCN2CCCCC2)c(OC)c2occc12|33|455.5510000000004|4.686500000000005|84.53|7|2|0.4615384615384615|10|4|3|33|2|0.4588789661692112|0.621847074288937|3.183267517127195|0.4011929544026576|1|1|False|1|1
38614|2-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2ccccc2O)c(OCCN2CCCCCC2)c(OC)c2occc12|34|469.5780000000004|5.076600000000005|84.53|7|2|0.4814814814814814|10|4|3|34|2|0.4284628495791261|0.6239239831044886|3.2001703485857043|0.3751469423778323|0|1|False|1|1
38615|3-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2cccc(O)c2)c(OCCN2CCCCCC2)c(OC)c2occc12|34|469.5780000000004|5.076600000000005|84.53|7|2|0.4814814814814814|10|4|3|34|2|0.4284628495791261|0.6239239831044886|3.1916860471728308|0.3893931616261089|0|1|False|1|1
38616|4-[3-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-hydroxypropyl]phenol|COc1c(C(O)CCc2ccc(O)cc2)c(OCCN2CCCCCC2)c(OC)c2occc12|34|469.5780000000004|5.076600000000005|84.53|7|2|0.4814814814814814|10|4|3|34|2|0.4284628495791261|0.6239239831044886|3.1514163454459867|0.3858511108748911|0|1|False|1|1
38617|7-methylsulfinyl-9-oxoxanthene-2-carboxylic acid|CS(=O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1|21|302.3070000000001|2.3818|84.58000000000001|4|1|0.0666666666666666|2|3|3|21|2|0.7346377413498013|0.6954263623804937|2.828781174110148|0.0377530903428333|1|0|False|1|1
38618|2,3-diphenylpropylazanium;chloride|[NH3+]CC(Cc1ccccc1)c1ccccc1|16|212.316|2.2548000000000004|27.64|0|1|0.2|4|2|2|16|2|0.8048418118496056|0.2798063067624356|2.6343847704902768|-0.0214357325181687|1|0|False|1|1
38619|2,3-diphenylpropan-1-amine|NCC(Cc1ccccc1)c1ccccc1|16|211.308|2.9716000000000014|26.02|1|1|0.2|4|2|2|16|2|0.8263191498669757|0.3084844189289357|2.028700973436268|0.129622548900175|1|0|False|1|1
38620|2-[[2,6-bis(prop-2-enyl)phenoxy]methyl]oxirane|C=CCc1cccc(CC=C)c1OCC1CO1|17|230.307|2.9212000000000016|21.76|2|0|0.3333333333333333|7|2|1|17|2|0.5304079054500715|0.2218276858907999|3.070746575836837|0.4483381181387116|1|0|False|1|1
38623|diethyl-[2-(4-hydroxy-2-methyl-5-oxofuro[3,2-g]chromen-9-yl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOc1c2oc(C)cc2c(O)c2c(=O)ccoc12|24|332.3760000000001|1.85672|77.25000000000001|5|2|0.3888888888888889|6|3|3|24|0|0.7203561310164807|0.8829592139487283|3.934606167939501|1.1345774408994542|1|0|False|1|1
38624|9-[2-(diethylamino)ethoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one|CCN(CC)CCOc1c2oc(C)cc2c(O)c2c(=O)ccoc12|24|331.36800000000005|3.273820000000001|76.05000000000001|6|1|0.3888888888888889|6|3|3|24|0|0.7469003614249903|0.8269135498736769|2.9343207488809497|0.6091876604090373|1|0|False|1|1
38634|tert-butyl-[2-[1-(dimethylamino)-2-oxo-3-phenylindol-3-yl]ethyl]azanium;chloride|CN(C)N1C(=O)C(CC[NH2+]C(C)(C)C)(c2ccccc2)c2ccccc21|26|352.50200000000007|2.547900000000001|40.16|2|1|0.4090909090909091|5|3|2|26|2|0.8983143060554227|0.4862580792488297|3.717171021921481|-0.1787237030472961|1|0|False|1|1
38635|3-[2-(tert-butylamino)ethyl]-1-(dimethylamino)-3-phenylindol-2-one|CN(C)N1C(=O)C(CCNC(C)(C)C)(c2ccccc2)c2ccccc21|26|351.4940000000001|3.5741000000000014|35.58|3|1|0.4090909090909091|5|3|2|26|2|0.8943678771430924|0.581622505448967|3.108188329613789|-0.3393504974621038|1|0|False|1|1
38636|1-(dimethylamino)-3-[5-(dimethylamino)pentyl]-3-phenylindol-2-one|CN(C)CCCCCC1(c2ccccc2)C(=O)N(N(C)C)c2ccccc21|27|365.5210000000001|3.917900000000003|26.790000000000006|3|0|0.4347826086956521|8|3|2|27|2|0.6636047725993959|0.4493336943438577|3.012006765550902|-0.1910255562752481|1|0|False|1|1
38637|3-[2-(diethylamino)ethyl]-1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2C(F)(F)F)c2ccccc21|36|495.5890000000002|6.117000000000006|26.790000000000006|3|0|0.3448275862068966|9|4|3|36|2|0.3580550516036114|0.4653226323576439|3.3162422062775594|-0.7095920339984194|0|1|False|1|1
38638|1-[benzyl(methyl)amino]-3-phenyl-3-(4-piperidin-1-ium-1-ylbutyl)indol-2-one;chloride|CN(Cc1ccccc1)N1C(=O)C(CCCC[NH+]2CCCCC2)(c2ccccc2)c2ccccc21|35|468.66500000000025|4.605400000000004|27.99|2|1|0.3870967741935484|9|5|3|35|2|0.4648605853936843|0.4577837227822902|3.931091368212047|-0.1511738834136228|1|1|False|1|1
38639|1-[benzyl(methyl)amino]-3-phenyl-3-(4-piperidin-1-ylbutyl)indol-2-one|CN(Cc1ccccc1)N1C(=O)C(CCCCN2CCCCC2)(c2ccccc2)c2ccccc21|35|467.6570000000002|6.022500000000007|26.79|3|0|0.3870967741935484|9|5|3|35|2|0.3600020112366298|0.4643538873726709|3.046422958951405|-0.4942026217123655|0|1|False|1|1
38640|1-[(4-chloro-2-methoxyphenyl)methyl-methylamino]-3-[2-(diethylamino)ethyl]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)Cc2ccc(Cl)cc2OC)c2ccccc21|35|492.06300000000033|5.760200000000006|36.02000000000001|4|0|0.3448275862068966|10|4|3|35|2|0.360989697065021|0.5192455194134654|3.2580171337086874|-0.6280188324098256|0|1|False|1|1
38641|1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-[2-(diethylamino)ethyl]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)Cc2cc(Cl)ccc2OC)c2ccccc21|35|492.06300000000033|5.760200000000006|36.02000000000001|4|0|0.3448275862068966|10|4|3|35|2|0.360989697065021|0.5192455194134654|3.2352479029394567|-0.6741531272827084|0|1|False|1|1
38642|3-[2-(diethylamino)ethyl]-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)Cc2cccc(OC)c2OC)c2ccccc21|36|487.6440000000004|5.1154000000000055|45.250000000000014|5|0|0.3666666666666666|11|4|3|36|2|0.375902223299678|0.5540395320488012|3.267242533323837|-0.4059730724166611|0|1|False|1|1
38643|3-[2-(diethylamino)ethyl]-1-[(2,5-dimethoxyphenyl)methyl-methylamino]-3-phenylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N(C)Cc2cc(OC)ccc2OC)c2ccccc21|36|487.6440000000004|5.1154000000000055|45.250000000000014|5|0|0.3666666666666666|11|4|3|36|2|0.375902223299678|0.5540395320488012|3.232435745993522|-0.4535114172417444|0|1|False|1|1
38644|diethyl-[2-(2-oxo-3-phenyl-1-piperidin-1-ylindol-3-yl)ethyl]azanium;chloride|CC[NH+](CC)CCC1(c2ccccc2)C(=O)N(N2CCCCC2)c2ccccc21|29|392.5670000000003|3.035000000000001|27.99|2|1|0.48|7|4|2|29|2|0.7844650222698399|0.4647540076820177|3.9031487616713534|-0.1047571744317862|1|0|False|1|1
38645|3-[2-(diethylamino)ethyl]-3-phenyl-1-piperidin-1-ylindol-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)N(N2CCCCC2)c2ccccc21|29|391.5590000000003|4.452100000000004|26.790000000000006|3|0|0.48|7|4|2|29|2|0.6975292063274617|0.4749913902451791|3.188911399033991|-0.4131129027328206|1|0|False|1|1
38661|N-(2-methylphenyl)-2-phenylacetamide|Cc1ccccc1NC(=O)Cc1ccccc1|17|225.291|3.1762200000000016|29.1|1|1|0.1333333333333333|3|2|2|17|0|0.8536451800989715|0.3050930744748182|1.2753858911027225|-1.565855851998576|1|0|False|1|1
38662|5-oxido-11,12-dihydrobenzo[c][1,2]benzodiazocin-5-ium|[O-][N+]1=Nc2ccccc2CCc2ccccc21|17|224.26299999999995|3.7109000000000014|38.43|2|0|0.1428571428571428|0|3|2|17|0|0.4962287121100004|0.2719635729422216|2.813305043379017|0.0335460372785823|1|0|False|1|1
38666|N-(3,4-dichlorophenyl)quinolizin-5-ium-2-amine;bromide|Clc1ccc(Nc2cc[n+]3ccccc3c2)cc1Cl|19|290.173|4.475700000000002|16.13|1|1|0.0|2|3|3|19|0|0.688317361393868|0.2935247461847337|2.5935921603077343|-0.9177967971924262|1|0|False|1|1
38667|N-(3,4-dichlorophenyl)quinolizin-5-ium-2-amine|Clc1ccc(Nc2cc[n+]3ccccc3c2)cc1Cl|19|290.173|4.475700000000002|16.13|1|1|0.0|2|3|3|19|0|0.688317361393868|0.2935247461847337|2.5935921603077343|-0.9177967971924262|1|0|False|1|1
38668|7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one|O=C1C(O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO|24|348.7610000000001|1.9738|73.13|4|2|0.1764705882352941|3|3|2|24|2|0.8904019253267631|0.722846313888084|2.9002945431068508|-0.7818868730134002|1|0|False|1|1
38669|2-(2,4,6-trimethoxyphenyl)-1,3-dithiolane|COc1cc(OC)c(C2SCCS2)c(OC)c1|17|272.391|3.1910000000000016|27.69|5|0|0.5|4|2|1|17|0|0.8389475449018322|0.3511030369504086|2.5395752356867103|-0.1074771513328588|1|0|False|1|1
38683|1-(4-chlorophenyl)-2-imino-3-methylimidazolidin-4-one|CN1C(=N)N(c2ccc(Cl)cc2)CC1=O|15|223.66299999999995|1.55317|47.400000000000006|2|1|0.2|1|2|1|15|0|0.7854967185443498|0.2468293252864207|2.5406749574530725|-0.9425318568538932|1|0|False|1|1
38685|(3S)-2,3,8-trimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline|Cc1cccc2c1CN(C)C(C)C2c1ccccc1|19|251.37300000000005|3.960820000000002|3.24|1|0|0.3333333333333333|1|3|2|19|4|0.7412345284126886|0.2780623874922605|2.979496321854306|0.2410534053100526|1|0|False|1|1
38687|2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid|CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O|21|327.163|4.637600000000003|55.760000000000005|3|1|0.1333333333333333|5|2|2|21|2|0.8692286091312806|0.6366342842044129|2.207948282863464|-0.9424671551481428|1|0|False|1|1
38693|N-hydroxy-N-(morpholin-4-ylmethyl)benzamide|O=C(c1ccccc1)N(O)CN1CCOCC1|17|236.271|0.8076999999999999|53.010000000000005|4|1|0.4166666666666667|3|2|1|17|0|0.6229826771318488|0.417936132886487|2.2139092819975428|-0.9838486542660588|1|0|False|1|1
38694|N-hydroxy-N-(piperidin-1-ium-1-ylmethyl)benzamide;chloride|O=C(c1ccccc1)N(O)C[NH+]1CCCCC1|17|235.307|0.5442999999999996|44.98|2|2|0.4615384615384615|3|2|1|17|0|0.5932451231621504|0.283528982701467|3.6078665818405566|-0.2488382482111823|1|0|False|1|1
38695|N-hydroxy-N-(piperidin-1-ylmethyl)benzamide|O=C(c1ccccc1)N(O)CN1CCCCC1|17|234.29899999999992|1.9614|43.78000000000001|3|1|0.4615384615384615|3|2|1|17|0|0.6419813528195117|0.3502567663016684|2.1213745881199912|-0.7087848215792998|1|0|False|1|1
38696|N-hydroxy-N-[(4-methylpiperidin-1-yl)methyl]benzamide|CC1CCN(CN(O)C(=O)c2ccccc2)CC1|18|248.326|2.2074|43.78|3|1|0.5|3|2|1|18|0|0.6585535689975778|0.3568402509997156|2.2098190459014173|-0.7088545494303996|1|0|False|1|1
38697|N-hydroxy-N-[(4-methylpiperazin-1-yl)methyl]benzamide|CN1CCN(CN(O)C(=O)c2ccccc2)CC1|18|249.314|0.7228999999999994|47.02|4|1|0.4615384615384615|3|2|1|18|0|0.633295905058298|0.4107133230431256|2.1986172359466654|-0.8128958204524332|1|0|False|1|1
38698|N-hydroxy-4-methoxy-N-(morpholin-4-ylmethyl)benzamide|COc1ccc(C(=O)N(O)CN2CCOCC2)cc1|19|266.2969999999999|0.8162999999999998|62.24|5|1|0.4615384615384615|4|2|1|19|0|0.6454117135029829|0.4872852612208789|2.21822586660144|-0.9113879088219372|1|0|False|1|1
38699|N-hydroxy-4-methoxy-N-(piperidin-1-ylmethyl)benzamide|COc1ccc(C(=O)N(O)CN2CCCCC2)cc1|19|264.32499999999993|1.97|53.01|4|1|0.5|4|2|1|19|0|0.6670396624455984|0.4646482291851326|2.134259199934773|-0.6652781637864158|1|0|False|1|1
38700|N-hydroxy-4-methoxy-N-[(4-methylpiperidin-1-yl)methyl]benzamide|COc1ccc(C(=O)N(O)CN2CCC(C)CC2)cc1|20|278.3519999999999|2.216|53.01|4|1|0.5333333333333333|4|2|1|20|0|0.6775216092673777|0.4735041314942848|2.2194608503364925|-0.6700291184940597|1|0|False|1|1
38701|N-hydroxy-4-methoxy-N-[(4-methylpiperazin-1-yl)methyl]benzamide|COc1ccc(C(=O)N(O)CN2CCN(C)CC2)cc1|20|279.3399999999999|0.7315000000000003|56.25|5|1|0.5|4|2|1|20|0|0.6503283575330577|0.483972161331996|2.2092592019848443|-0.7636662624138899|1|0|False|1|1
38702|4-fluoro-N-hydroxy-N-(piperidin-1-ylmethyl)benzamide|O=C(c1ccc(F)cc1)N(O)CN1CCCCC1|18|252.2889999999999|2.1005000000000003|43.78000000000001|3|1|0.4615384615384615|3|2|1|18|0|0.6615167769934892|0.3578262482674296|2.184925833231734|-1.1218654547298397|1|0|False|1|1
38703|4-fluoro-N-hydroxy-N-[(4-methylpiperazin-1-yl)methyl]benzamide|CN1CCN(CN(O)C(=O)c2ccc(F)cc2)CC1|19|267.30400000000003|0.8619999999999994|47.02|4|1|0.4615384615384615|3|2|1|19|0|0.6516647261523777|0.4201270334495736|2.259284066891718|-1.1987558413912007|1|0|False|1|1
38705|[dichloromethyl(phenoxy)phosphoryl]oxybenzene|O=P(Oc1ccccc1)(Oc1ccccc1)C(Cl)Cl|19|317.10799999999995|5.098700000000002|35.53|3|0|0.0769230769230769|5|2|2|19|0|0.5684224562013076|0.471931650868317|2.245597661473236|-0.1648086288899473|0|0|False|1|1
38706|5-bromo-2-hydroxy-3-methylbenzamide|Cc1cc(Br)cc(C(N)=O)c1O|12|230.061|1.5620199999999995|63.32000000000001|2|2|0.125|1|1|1|12|0|0.7683652660795063|0.2678346773831073|2.080882008057962|-0.6217736825534416|1|0|False|1|1
38708|5-bromo-2-hydroxy-N,3-dimethylbenzamide|CNC(=O)c1cc(Br)cc(C)c1O|13|244.088|1.82272|49.33|2|2|0.2222222222222222|1|1|1|13|0|0.7911346391583062|0.259199064540263|2.065318935529188|-0.8844939663783075|1|0|False|1|1
38709|5-bromo-N-ethyl-2-hydroxy-3-methylbenzamide|CCNC(=O)c1cc(Br)cc(C)c1O|14|258.11499999999995|2.212820000000001|49.33|2|2|0.3|2|1|1|14|0|0.8539539730952994|0.2842539148745281|2.020479338290892|-1.116964245671557|1|0|False|1|1
38710|5-bromo-N-butyl-2-hydroxy-3-methylbenzamide|CCCCNC(=O)c1cc(Br)cc(C)c1O|16|286.169|2.993020000000002|49.33|2|2|0.4166666666666667|4|1|1|16|0|0.8358940475760469|0.3364306310036191|1.950367079999495|-0.9338860675041124|1|0|False|1|1
38711|5-bromo-2-hydroxy-3-methyl-N-(2-methylpropyl)benzamide|Cc1cc(Br)cc(C(=O)NCC(C)C)c1O|16|286.16900000000004|2.848920000000002|49.33|2|2|0.4166666666666667|3|1|1|16|0|0.8972849782710505|0.3187654112878433|2.027160563260418|-0.8174946513002687|1|0|False|1|1
38712|5-bromo-3-methyl-2-prop-2-enoxybenzamide|C=CCOc1c(C)cc(Br)cc1C(N)=O|15|270.126|2.42122|52.32|2|1|0.1818181818181818|4|1|1|15|0|0.8540529090722653|0.329210968308223|2.357379657265456|-0.6463612614036134|1|0|False|1|1
38720|diethyl-[2-[(2-pentoxyphenyl)carbamoyloxy]propyl]azanium;chloride|CCCCCOc1ccccc1NC(=O)OC(C)C[NH+](CC)CC|24|337.4840000000001|3.117300000000002|52.0|3|2|0.631578947368421|11|1|1|24|2|0.6101216774067154|0.3386273148129337|3.4835648071711454|-0.6937770368344998|1|0|False|1|1
38722|2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile|N#CC(=Cc1ccc([N+](=O)[O-])o1)c1ccco1|17|230.179|2.8449800000000014|93.21|5|0|0.0|3|2|2|17|0|0.4587055025087185|0.5462852763757694|2.76546946645594|-1.8394818386150296|1|0|False|1|1
38728|7-chloro-3-(2-hydroxyethoxy)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)C(OCCO)N=C(c2ccccc2)c2cc(Cl)ccc21|24|344.79800000000006|2.4887999999999995|62.13|4|1|0.2222222222222222|4|3|2|24|2|0.9265146529622522|0.7418940179250295|2.939905331922951|-0.1584135040675583|1|0|False|1|1
38729|7-chloro-3-(2-hydroxyethoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1OCCO|23|330.77100000000013|2.4645000000000006|70.92|4|2|0.1764705882352941|4|3|2|23|2|0.9043133501787132|0.7526497492322289|2.933086200536549|-0.0868358711174435|1|0|False|1|1
38730|7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1OCCO|24|365.2160000000001|3.117900000000002|70.92|4|2|0.1764705882352941|4|3|2|24|2|0.8747665315366535|0.781713333894216|3.030732028755532|-0.2131291528932166|1|0|False|1|1
38731|7-chloro-3-(2,3-dihydroxypropoxy)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)C(OCC(O)CO)N=C(c2ccccc2)c2cc(Cl)ccc21|26|374.8240000000001|1.8497|82.36|5|2|0.2631578947368421|5|3|2|26|4|0.8363628599047132|0.8259030056468791|3.2970793616466283|-0.0297212714383988|1|0|False|1|1
38732|7-chloro-3-(2,3-dihydroxypropoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1OCC(O)CO|25|360.79700000000014|1.8253999999999992|91.15|5|3|0.2222222222222222|5|3|2|25|4|0.7582286618362388|0.7316218970407354|3.289647513025752|0.0412778401808732|1|0|False|1|1
38738|2-bromo-1-(3-chlorophenyl)ethanone|O=C(CBr)c1cccc(Cl)c1|11|233.492|2.917600000000001|17.07|1|0|0.125|2|1|1|11|0|0.566950285185194|0.1499288635805487|1.8427603362972285|-1.2386292410646362|1|0|False|1|1
38744|4,7-dibromo-5,6-dichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Br)c(Cl)c(Cl)c(Br)c2[nH]1|17|412.8180000000001|5.4135|28.68|1|1|0.125|0|2|2|17|0|0.4544088016856509|0.3014698459796747|3.2947641342881084|-0.6931746231455234|0|0|False|1|1
38752|2-(5-methoxy-3-methyl-1H-indol-2-yl)-N,N-dimethylethanamine|COc1ccc2[nH]c(CCN(C)C)c(C)c2c1|17|232.327|2.5890200000000005|28.26|2|1|0.4285714285714285|4|2|2|17|0|0.8772844299527793|0.3837712223977998|2.2146253379780365|-0.3690373190845705|1|0|True|1|1
38753|N,N-dimethyl-1-oxo-4-phenylisochromene-3-carboxamide|CN(C)C(=O)c1oc(=O)c2ccccc2c1-c1ccccc1|22|293.322|3.161800000000002|50.52|3|0|0.1111111111111111|2|3|3|22|0|0.7289621806744341|0.4728169594960237|2.0983379973852685|-0.31020305940885|1|0|False|1|1
38754|4,4-bis(prop-2-enyl)isoquinoline-1,3-dione|C=CCC1(CC=C)C(=O)NC(=O)c2ccccc21|18|241.29|2.3466000000000005|46.17|2|1|0.2|4|2|1|18|0|0.6493530763441301|0.3093866703260452|2.8648200413765306|0.5627505441216223|1|0|False|1|1
38763|2-[3-(2-nitrophenyl)prop-2-enylidene]propanedinitrile|N#CC(C#N)=CC=Cc1ccccc1[N+](=O)[O-]|17|225.207|2.5815600000000005|90.72|4|0|0.0|3|1|1|17|0|0.3418311400316253|0.3716453554695333|2.7253746014804907|-1.0753184003056468|1|0|False|1|1
38764|4-(4-hexylphenyl)benzonitrile|CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1|20|263.384|5.348080000000005|23.79|1|0|0.3157894736842105|6|2|2|20|0|0.6445218815378146|0.2783366674344186|1.6495688457893145|-0.4685753823757149|0|0|False|1|1
38765|[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;chloride|Cc1ccccc1NC(N)=[NH+]c1ccccc1C|18|240.33|1.44234|52.02|0|3|0.1333333333333333|2|2|2|18|0|0.549406136270645|0.2681467234019358|2.8719095436389743|-0.8442649259321332|1|0|False|1|1
38767|9-oxo-7-propan-2-yloxyxanthene-2-carboxylic acid|CC(C)Oc1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1|22|298.29400000000004|3.4316000000000013|76.74000000000001|4|1|0.1764705882352941|3|3|3|22|0|0.749521640646164|0.7573857627571293|2.061588174336819|-0.1961927167849545|1|0|False|1|1
38770|2-(4-nitrophenyl)-1,3-dithiolane|O=[N+]([O-])c1ccc(C2SCCS2)cc1|14|227.31|3.073400000000001|43.14|4|0|0.3333333333333333|2|2|1|14|0|0.5749665439982994|0.3162317601471742|2.4136928933844466|-1.461188471110286|1|0|False|1|1
38771|2-(2,4,6-trimethylphenyl)-1,3-dithiolane|Cc1cc(C)c(C2SCCS2)c(C)c1|14|224.394|4.090460000000004|0.0|2|0|0.5|1|2|1|14|0|0.7044335471784517|0.2293667501540216|2.68496105906492|-0.5236001773837787|1|0|False|1|1
38772|2-(4-methoxyphenyl)-2-methyl-1,3-dithiolane|COc1ccc(C2(C)SCCS2)cc1|14|226.366|3.347900000000002|9.23|3|0|0.4545454545454545|2|2|1|14|0|0.7651370904300234|0.1895809136829098|2.857496739538292|0.0138885244626856|1|0|False|1|1
38773|2-methyl-2-(4-methylphenyl)-1,3-dithiolane|Cc1ccc(C2(C)SCCS2)cc1|13|210.367|3.6477200000000014|0.0|2|0|0.4545454545454545|1|2|1|13|0|0.6937417741830025|0.2258045854544292|2.973250976620053|-0.1778850717757999|1|0|False|1|1
38774|2-methyl-2-(4-nitrophenyl)-1,3-dithiolane|CC1(c2ccc([N+](=O)[O-])cc2)SCCS1|15|241.337|3.2475000000000023|43.14|4|0|0.4|2|2|1|15|0|0.5885943302598526|0.3213177078743329|3.0324671847379827|-0.6506677755462866|1|0|False|1|1
38775|2-ethyl-2-(4-fluorophenyl)-1,3-dithiolane|CCC1(c2ccc(F)cc2)SCCS1|14|228.357|3.8685000000000014|0.0|2|0|0.4545454545454545|2|2|1|14|0|0.7533954379293915|0.2471644418414143|2.8959925087690603|-0.5561574095473857|1|0|False|1|1
38776|4-(chloromethyl)-2-phenyl-1,3-dithiolane|ClCC1CSC(c2ccccc2)S1|13|230.78500000000005|3.7726000000000015|0.0|2|0|0.4|2|2|1|13|4|0.7098184790667292|0.2475964583983945|3.527971608770464|-0.3550087892583692|1|0|False|1|1
38777|3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethylbenzamide;ethanesulfonic acid|CN(C)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1|30|428.9240000000001|2.8063|109.54|7|2|0.2857142857142857|5|3|2|30|0|0.7604258324428507|0.6891608862355758|2.646856396715677|-1.1402010060432066|1|0|False|1|1
38778|3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethylbenzamide|CN(C)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1|30|428.9240000000001|2.8063|109.54|7|2|0.2857142857142857|5|3|2|30|0|0.7604258324428507|0.6891608862355758|2.646856396715677|-1.1402010060432066|1|0|False|1|1
38779|4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene|CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl|18|373.636|5.7691000000000034|35.53|4|0|0.4545454545454545|7|1|1|18|2|0.5684371145046917|0.4111834208151109|3.110375639768417|-0.5681629524194166|0|0|False|1|1
38781|4-[(5-methyl-2-oxo-3-prop-2-enyloxolane-3-carbonyl)carbamoylamino]benzoic acid|C=CCC1(C(=O)NC(=O)Nc2ccc(C(=O)O)cc2)CC(C)OC1=O|25|346.3390000000001|1.9308|121.8|5|3|0.2941176470588235|5|2|1|25|4|0.4253459595181463|0.480611426664196|3.4976661861504734|-0.0961290883525135|1|0|False|1|1
38785|3-(4-chlorophenyl)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]prop-2-en-1-one|COc1c(C(=O)C=Cc2ccc(Cl)cc2)c(OCCN(C)C)c(OC)c2occc12|30|429.90000000000026|4.939900000000005|61.14|6|0|0.2608695652173913|9|3|3|30|0|0.3544134389937611|0.6309819331678607|2.6646097470239063|0.2157560071816867|1|0|False|1|1
38805|1-[6-[2-[di(propan-2-yl)amino]ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one|COc1ccc(C=CC(=O)c2c(OCCN(C(C)C)C(C)C)c(OC)c3occc3c2OC)cc1|35|481.5890000000002|5.852300000000007|70.37|7|0|0.3928571428571428|12|3|3|35|0|0.2372591689098204|0.4984434125174942|2.8264805972857605|0.2328561164319742|0|0|False|1|1
38822|diethyl-[2-oxo-2-(2-propoxyanilino)ethyl]azanium;chloride|CCCOc1ccccc1NC(=O)C[NH+](CC)CC|19|265.37699999999995|1.3386|42.77|2|2|0.5333333333333333|8|1|1|19|0|0.7446731055851997|0.3092304613786166|3.0283203513619625|-1.1089299623674995|1|0|False|1|1
38823|2-(diethylamino)-N-(2-propoxyphenyl)acetamide|CCCOc1ccccc1NC(=O)CN(CC)CC|19|264.3689999999999|2.755700000000001|41.57|3|1|0.5333333333333333|8|1|1|19|0|0.7847000487854666|0.3789686156419187|1.7969427025956364|-1.8536580372209217|1|0|False|1|1
38827|2-[ethoxy(methyl)phosphoryl]sulfanylethyl-dimethyl-phenylazanium|CCOP(C)(=O)SCC[N+](C)(C)c1ccccc1|18|288.373|3.8461000000000034|26.3|3|0|0.5384615384615384|7|1|1|18|2|0.5629628755091461|0.3033726348550607|3.684790396440316|0.1341972353498444|1|0|False|1|1
38829|2-[ethoxy(methyl)phosphoryl]sulfanylethyl-dimethyl-(3-methylphenyl)azanium|CCOP(C)(=O)SCC[N+](C)(C)c1cccc(C)c1|19|302.40000000000003|4.154520000000003|26.3|3|0|0.5714285714285714|7|1|1|19|2|0.5587739572243186|0.3081997311391496|3.813774638878265|-0.171301778360621|1|0|False|1|1
38831|2-[ethoxy(methyl)phosphoryl]sulfanylethyl-(3-methoxyphenyl)-dimethylazanium|CCOP(C)(=O)SCC[N+](C)(C)c1cccc(OC)c1|20|318.39900000000006|3.854700000000003|35.53|4|0|0.5714285714285714|8|1|1|20|2|0.5385443885666061|0.3780089866475515|3.698318866310796|0.03299662336086|1|0|False|1|1
38833|2-[ethoxy(methyl)phosphoryl]sulfanylethyl-dimethyl-(4-methylphenyl)azanium|CCOP(C)(=O)SCC[N+](C)(C)c1ccc(C)cc1|19|302.40000000000003|4.154520000000003|26.3|3|0|0.5714285714285714|7|1|1|19|2|0.5587739572243186|0.3081997311391496|3.694616267837541|-0.0313451406278315|1|0|True|1|1
38835|2-[ethoxy(methyl)phosphoryl]sulfanylethyl-(4-methoxyphenyl)-dimethylazanium|CCOP(C)(=O)SCC[N+](C)(C)c1ccc(OC)cc1|20|318.39900000000006|3.854700000000003|35.53|4|0|0.5714285714285714|8|1|1|20|2|0.5385443885666061|0.3780089866475515|3.6098368150287454|0.09154163393391|1|0|True|1|1
38837|(4-chlorophenyl)-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-dimethylazanium|CCOP(C)(=O)SCC[N+](C)(C)c1ccc(Cl)cc1|19|322.818|4.499500000000004|26.3|3|0|0.5384615384615384|7|1|1|19|2|0.5459100366557018|0.3148293444546441|3.7137701139913872|-0.1760416585227263|1|0|False|1|1
38839|(4-methoxy-3-methylphenyl)-(3-methylphenyl)methanone|COc1ccc(C(=O)c2cccc(C)c2)cc1C|18|240.302|3.543040000000002|26.3|2|0|0.1875|3|2|2|18|0|0.7668997571398437|0.3049062472450053|1.592549579838069|-0.8380427032292666|1|0|False|1|1
38840|[2-(4-butoxyanilino)-2-oxoethyl]-diethylazanium;chloride|CCCCOc1ccc(NC(=O)C[NH+](CC)CC)cc1|20|279.40399999999994|1.7286999999999997|42.77|2|2|0.5625|9|1|1|20|0|0.6760993003961181|0.2811984217535525|2.900597663523305|-0.91667317608344|1|0|False|1|1
38841|N-(4-butoxyphenyl)-2-(diethylamino)acetamide|CCCCOc1ccc(NC(=O)CN(CC)CC)cc1|20|278.3959999999999|3.145800000000002|41.57|3|1|0.5625|9|1|1|20|0|0.7055381312754373|0.3431217367474544|1.7351866745123168|-1.62416484719419|1|0|False|1|1
38842|12,13-dimethoxy-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|COc1cc2c(cc1OC)C1c3ccccc3NC(=O)CN1CC2|24|324.38000000000017|2.6034000000000006|50.8|4|1|0.3157894736842105|2|4|2|24|2|0.9224627235050183|0.6133122073295509|2.755763968554861|-0.0555935550554916|1|0|False|1|1
38843|12,13-dimethoxy-7-methyl-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|COc1cc2c(cc1OC)C1c3ccccc3NC(=O)C(C)N1CC2|25|338.4070000000001|2.991900000000001|50.8|4|1|0.35|2|4|2|25|4|0.9145308132160576|0.6241241735774685|3.1926132768394044|0.185074418128248|1|0|False|1|1
38845|2,3,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine|COc1cc2c(cc1OC)C(OC)N(C)c1c-2ccc2cc3c(cc12)OCO3|28|379.41200000000015|4.347500000000005|49.39|6|0|0.2727272727272727|3|5|3|28|2|0.6744592325480064|0.6238303190587448|3.179176961735868|1.0496021167814678|1|0|False|1|1
38851|3-[2-(4-phenylphenyl)propanoyloxy]propane-1-sulfonic acid|CC(C(=O)OCCCS(=O)(=O)O)c1ccc(-c2ccccc2)cc1|24|348.4200000000001|3.278200000000002|80.67|4|1|0.2777777777777778|7|2|2|24|2|0.4717211047792731|0.7865759305750285|2.4482506854719475|-0.1960480338171291|1|0|False|1|1
38852|(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;trihydrate|CC(N)(Cc1ccc(O)c(O)c1)C(=O)O|15|211.217|0.4423000000000001|103.78000000000002|4|4|0.3|3|1|1|15|2|0.5430485662212737|0.2926370016461841|2.748962816942212|1.0935125655691136|1|0|True|1|1
38853|(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid|CC(N)(Cc1ccc(O)c(O)c1)C(=O)O|15|211.217|0.4423000000000001|103.78000000000002|4|4|0.3|3|1|1|15|2|0.5430485662212737|0.2926370016461841|2.748962816942212|1.0935125655691136|1|0|True|1|1
38854|4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one|Cc1nnc(-c2ccccc2)c(=O)n1N|15|202.217|0.3275199999999999|73.8|5|1|0.1|1|2|2|15|0|0.6760054758480663|0.5293570698099616|2.102450701221498|-1.4308482357412864|1|0|False|1|1
38857|1,2,3,4,5-pentachloro-6-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.276486789678364|-0.5295431498583367|0|0|False|1|1
38863|(6aS)-1,2,11-trimethoxy-6-(2-methylpropyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol|COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)CC3N(CC(C)C)CC2|28|383.4880000000002|4.196300000000003|51.16|5|1|0.4782608695652174|5|4|2|28|2|0.8387522292938756|0.7909956426127775|3.1918810297832056|1.132612556596675|1|0|False|1|1
38868|2-hepta-1,3,5-trienyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde|CC=CC=CC=Cc1c(O)cc(CC=C(C)C)c(O)c1C=O|22|298.382|4.564500000000004|57.53|3|2|0.2105263157894736|6|1|1|22|0|0.3500447104620247|0.4502672678366033|3.40035028026368|2.1578026823743097|1|0|False|1|1
38869|1-phenoxy-3-(2,2,4,4-tetramethylazetidin-1-ium-1-yl)propan-2-ol;chloride|CC1(C)CC(C)(C)[NH+]1CC(O)COc1ccccc1|19|264.389|1.2721000000000002|33.900000000000006|2|2|0.625|5|2|1|19|2|0.8396858320611409|0.298742434137371|3.762284854680563|0.0060407853613226|1|0|False|1|1
38870|1-phenoxy-3-(2,2,4,4-tetramethylazetidin-1-yl)propan-2-ol|CC1(C)CC(C)(C)N1CC(O)COc1ccccc1|19|263.38100000000003|2.6892000000000014|32.7|3|1|0.625|5|2|1|19|2|0.8862926571683366|0.3658252662415963|2.852083967106598|-0.371472650575309|1|0|False|1|1
38871|1-(2-methylphenoxy)-3-(2,2,4,4-tetramethylazetidin-1-ium-1-yl)propan-2-ol;chloride|Cc1ccccc1OCC(O)C[NH+]1C(C)(C)CC1(C)C|20|278.416|1.5805199999999997|33.9|2|2|0.6470588235294118|5|2|1|20|2|0.8573195398748289|0.3051894846050615|3.806013738105668|-0.1001719607718285|1|0|False|1|1
38872|1-(2-methylphenoxy)-3-(2,2,4,4-tetramethylazetidin-1-yl)propan-2-ol|Cc1ccccc1OCC(O)CN1C(C)(C)CC1(C)C|20|277.408|2.9976200000000013|32.7|3|1|0.6470588235294118|5|2|1|20|2|0.897805888911983|0.3724446764133914|2.9295239945159253|-0.4588097249116284|1|0|False|1|1
38873|1-(2,6-dimethylphenoxy)-3-(2,2,4,4-tetramethylazetidin-1-ium-1-yl)propan-2-ol;chloride|Cc1cccc(C)c1OCC(O)C[NH+]1C(C)(C)CC1(C)C|21|292.44300000000004|1.88894|33.9|2|2|0.6666666666666666|5|2|1|21|2|0.8688469025870441|0.3115443927380956|3.906064548494385|0.0046810452288156|1|0|False|1|1
38874|1-(2,6-dimethylphenoxy)-3-(2,2,4,4-tetramethylazetidin-1-yl)propan-2-ol|Cc1cccc(C)c1OCC(O)CN1C(C)(C)CC1(C)C|21|291.435|3.306040000000002|32.7|3|1|0.6666666666666666|5|2|1|21|2|0.9031989435872892|0.3789112162029305|3.0608780100328463|-0.3368787301424224|1|0|False|1|1
38875|1,2-dichloro-3-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2cccc(Cl)c2Cl)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.7823659578658138|-1.1019696336058813|0|0|False|1|1
38876|1,4-dichloro-2-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2cc(Cl)ccc2Cl)c(Cl)c1|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.6957173564672132|-0.9873010296968188|0|0|False|1|1
38877|1,3-dichloro-2-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2c(Cl)cccc2Cl)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.800929244579102|-0.8884083993316937|0|0|False|1|1
38878|1,3-dichloro-5-(2,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2cc(Cl)ccc2Cl)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.794418405418261|-0.9490554283500688|0|0|False|1|1
38879|1,2-dichloro-3-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2cccc(Cl)c2Cl)cc1Cl|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.7212320417818976|-1.0042366918183188|0|0|False|1|1
38880|1,2-dichloro-4-(2,6-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)cccc2Cl)cc1Cl|16|291.9920000000001|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.7507841396839954|-0.8483942184171936|0|0|False|1|1
38881|1,2,4-trichloro-5-(2,3-dichlorophenyl)benzene|Clc1cc(Cl)c(-c2cccc(Cl)c2Cl)cc1Cl|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|1.953365578496076|-0.8354586985483529|0|0|False|1|1
38891|2-[N-(2-hydroxyethyl)-4-[(2-methoxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethanol|COc1cc([N+](=O)[O-])ccc1N=Nc1ccc(N(CCO)CCO)cc1C|27|374.3970000000002|3.1182200000000018|120.79|8|2|0.3333333333333333|9|2|2|27|0|0.3951028834291238|0.4915106671204892|2.7045130387611|-1.2071256082304265|1|0|True|1|1
38892|2-[4-[(2,4-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol|Cc1cc(N(CCO)CCO)ccc1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|28|389.36800000000017|3.017820000000002|154.70000000000002|9|2|0.2941176470588235|9|2|2|28|0|0.3792053215328594|0.3986176207102194|2.807194357849476|-1.2540022488956004|0|0|True|1|1
38893|2-[N-(2-hydroxyethyl)-4-[(2-methoxy-4-nitrophenyl)diazenyl]anilino]ethanol|COc1cc([N+](=O)[O-])ccc1N=Nc1ccc(N(CCO)CCO)cc1|26|360.3700000000002|2.809800000000001|120.79|8|2|0.2941176470588235|9|2|2|26|0|0.4028486887374919|0.4844699965307973|2.6025685832465904|-1.2951796915771732|1|0|True|1|1
38894|dibutyl-[3-[7-[3-[dibutyl(methyl)azaniumyl]propoxycarbonyl]-9-oxofluorene-2-carbonyl]oxypropyl]-methylazanium;diiodide|CCCC[N+](C)(CCCC)CCCOC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)OCCC[N+](C)(CCCC)CCCC)ccc1-2|46|636.918|8.08540000000001|69.67|5|0|0.6153846153846154|22|3|2|46|0|0.06336144098227|0.4847481415667233|3.1799532553890435|0.0894781283086848|0|0|False|1|1
38895|dibutyl-[3-[7-[3-[dibutyl(methyl)azaniumyl]propoxycarbonyl]-9-oxofluorene-2-carbonyl]oxypropyl]-methylazanium|CCCC[N+](C)(CCCC)CCCOC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)OCCC[N+](C)(CCCC)CCCC)ccc1-2|46|636.918|8.08540000000001|69.67|5|0|0.6153846153846154|22|3|2|46|0|0.06336144098227|0.4847481415667233|3.1799532553890435|0.0894781283086848|0|0|False|1|1
38900|(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-propan-2-ylazanium;chloride|COc1cccc2c1CCCC2[NH2+]C(C)C|16|220.336|2.0444|25.84|1|1|0.5714285714285714|3|2|1|16|2|0.8285622411588429|0.206597277635358|3.6430884693446135|0.0287218583090499|1|0|False|1|1
38901|5-methoxy-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1cccc2c1CCCC2NC(C)C|16|219.328|3.0706000000000016|21.26|2|1|0.5714285714285714|3|2|1|16|2|0.8432408782467611|0.2396214069852613|2.547657700113845|-0.2598132315956375|1|0|False|1|1
38902|2-(7,8-dichloro-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21|25|383.25900000000007|0.8160999999999987|85.08|5|2|0.375|5|3|1|25|0|0.6391947777864645|0.5751304194822005|3.630132172631493|-0.7047755653993919|1|0|False|1|1
38903|7,8-dichloro-10-[2-(diethylamino)ethyl]benzo[g]pteridine-2,4-dione|CCN(CC)CCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21|25|382.25100000000015|2.2332|83.88000000000001|6|1|0.375|5|3|1|25|0|0.6845834955941776|0.5453435347616352|2.6800291625980464|-1.201865088400192|1|0|False|1|1
38907|6b,10a-dihydrofluoranthene|C1=CC2c3cccc4cccc(c34)C2C=C1|16|204.272|4.146600000000002|0.0|0|0|0.125|0|4|2|16|4|0.6044835073913146|0.2286362054336457|3.1905759818832484|0.5439008456573374|1|0|False|1|1
38908|1,2-dihydrochrysene|C1=Cc2c(ccc3c2ccc2ccccc23)CC1|18|230.31|4.952400000000004|0.0|0|0|0.1111111111111111|0|4|3|18|0|0.479103821446582|0.2582648860801634|2.2393974772739664|0.5673264970841445|1|0|False|1|1
38911|2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one|Cc1cc(C2CCCCC2)n(O)c(=O)c1|15|207.273|2.4417199999999992|42.23|3|1|0.5833333333333334|1|2|1|15|0|0.7185665096760774|0.2929443569043862|2.550561690232488|0.3013328004671199|1|0|False|1|1
38927|3,12-dimethylchrysene|Cc1ccc2c(C)cc3c4ccccc4ccc3c2c1|20|256.348|5.763040000000004|0.0|0|0|0.1|0|4|4|20|0|0.3506276823536388|0.2349734129231123|1.7847860871686263|-0.23133442694811|0|0|False|1|1
38947|N-[2-(1-methyl-5-nitroimidazol-2-yl)pyrimidin-5-yl]acetamide|CC(=O)Nc1cnc(-c2ncc([N+](=O)[O-])n2C)nc1|19|262.229|0.7436999999999998|115.84000000000002|7|1|0.2|3|2|2|19|0|0.643858678176461|0.5164958338438368|2.717061073702032|-1.587994527104621|1|0|False|1|1
38948|2-methyl-1-(2-phenylethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinoline|CN1CCC2=C(CCCC2)C1CCc1ccccc1|19|255.405|4.193900000000004|3.24|1|0|0.5555555555555556|3|3|1|19|2|0.731885471239427|0.2294505387436601|2.8954473441142063|0.5409917853950842|1|0|False|1|1
38951|3,5-dichloro-4-prop-2-enoxybenzoic acid|C=CCOc1c(Cl)cc(C(=O)O)cc1Cl|15|247.077|3.256400000000001|46.53|2|1|0.1|4|1|1|15|0|0.830319209312861|0.314223348997142|2.109398503419301|-0.3828069265167999|1|0|False|1|1
38952|3,5-dichloro-4-prop-2-enoxybenzamide|C=CCOc1c(Cl)cc(C(N)=O)cc1Cl|15|246.093|2.6571|52.32|2|1|0.1|4|1|1|15|0|0.8299858617864296|0.3216051800555629|2.1876673495731467|-0.9026257805212332|1|0|False|1|1
38953|2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCn1c2c(c3cc(F)ccc31)CCCC2|19|261.364|1.8037|9.37|1|1|0.5|3|3|2|19|0|0.8628878164053291|0.240745829561889|3.2650130460886206|-1.0347102698120945|1|0|True|1|1
38954|2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylethanamine|CN(C)CCn1c2c(c3cc(F)ccc31)CCCC2|19|260.356|3.2208000000000023|8.17|2|0|0.5|3|3|2|19|0|0.82235145221308|0.2343219670981558|2.249630994806568|-1.5253689577696743|1|0|True|1|1
38955|diethyl-[2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCn1c2c(c3cc(F)ccc31)CCCC2|21|289.4180000000001|2.5839000000000008|9.37|1|1|0.5555555555555556|5|3|2|21|0|0.8664613429705537|0.2710575044478368|3.3949220819706305|-0.9962020854642762|1|0|True|1|1
38956|N,N-diethyl-2-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)ethanamine|CCN(CC)CCn1c2c(c3cc(F)ccc31)CCCC2|21|288.4100000000001|4.001000000000004|8.17|2|0|0.5555555555555556|5|3|2|21|0|0.8070555187821561|0.2618204876884328|2.30230362043217|-1.587975327131895|1|0|True|1|1
38957|6-fluoro-9-(2-pyrrolidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydrocarbazole;2-hydroxy-2-oxoacetate|Fc1ccc2c(c1)c1c(n2CC[NH+]2CCCC2)CCCC1|21|287.40200000000004|2.3379000000000003|9.37|1|1|0.5555555555555556|3|4|2|21|0|0.8874166389779234|0.2496329839855768|3.6329989554197626|-0.9846648504024288|1|0|True|1|1
38958|6-fluoro-9-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydrocarbazole|Fc1ccc2c(c1)c1c(n2CCN2CCCC2)CCCC1|21|286.394|3.7550000000000026|8.17|2|0|0.5555555555555556|3|4|2|21|0|0.8339079092857307|0.2416474485881814|2.205188037305618|-1.500866806445096|1|0|True|1|1
38959|3-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCCn1c2c(c3cc(F)ccc31)CCCC2|20|275.3910000000001|2.1938000000000004|9.37|1|1|0.5294117647058824|4|3|2|20|0|0.8760224968459874|0.2592559865930089|3.2311052690756483|-1.0107315321856898|1|0|True|1|1
38960|3-(6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCn1c2c(c3cc(F)ccc31)CCCC2|20|274.38300000000004|3.610900000000002|8.17|2|0|0.5294117647058824|4|3|2|20|0|0.8265790992774565|0.2513081864363207|2.238763568670789|-1.4761186985219406|1|0|True|1|1
38961|2-(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)ethyl-diethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCn1c2c(c3cc(Cl)ccc31)CCCC2|21|305.87300000000016|3.098200000000002|9.37|1|1|0.5555555555555556|5|3|2|21|0|0.8693513752163533|0.2769715100150982|3.3813990050475544|-0.8771607236991333|1|0|True|1|1
38962|2-(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-diethylethanamine|CCN(CC)CCn1c2c(c3cc(Cl)ccc31)CCCC2|21|304.8650000000002|4.515300000000004|8.17|2|0|0.5555555555555556|5|3|2|21|0|0.788488105252574|0.2665535058165578|2.288780543509091|-1.4689339653667528|1|0|True|1|1
38963|6-chloro-9-(2-pyrrolidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydrocarbazole;2-hydroxy-2-oxoacetate|Clc1ccc2c(c1)c1c(n2CC[NH+]2CCCC2)CCCC1|21|303.8570000000001|2.8522000000000007|9.37|1|1|0.5555555555555556|3|4|2|21|0|0.8930114155340472|0.2553374196447439|3.6199121067845255|-0.8656234886372858|1|0|True|1|1
38964|6-chloro-9-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydrocarbazole|Clc1ccc2c(c1)c1c(n2CCN2CCCC2)CCCC1|21|302.84900000000005|4.269300000000003|8.17|2|0|0.5555555555555556|3|4|2|21|0|0.821831323267571|0.246132984968761|2.1921011886703816|-1.3818254446799532|1|0|True|1|1
38965|3-(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCCn1c2c(c3cc(Cl)ccc31)CCCC2|20|291.8460000000001|2.7081000000000017|9.37|1|1|0.5294117647058824|4|3|2|20|0|0.887187838634865|0.2653870786943151|3.216870451261883|-0.8857381023322899|1|0|True|1|1
38966|3-(6-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCn1c2c(c3cc(Cl)ccc31)CCCC2|20|290.83800000000014|4.125200000000003|8.17|2|0|0.5294117647058824|4|3|2|20|0|0.8220120971999947|0.2560896314546744|2.224528750857024|-1.3511252686685404|1|0|True|1|1
38967|2-(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCn1c2c(c3cc(Cl)ccc31)CCCCC2|20|291.8460000000001|2.7081000000000017|9.37|1|1|0.5294117647058824|3|3|2|20|0|0.8331606328800357|0.2517479364264287|3.1905991962011537|-0.87537780051804|1|0|True|1|1
38968|2-(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-yl)-N,N-dimethylethanamine|CN(C)CCn1c2c(c3cc(Cl)ccc31)CCCCC2|20|290.8380000000001|4.125200000000004|8.17|2|0|0.5294117647058824|3|3|2|20|0|0.7719539079706214|0.2429283165409061|2.2286583055128943|-1.3415035540777407|1|0|True|1|1
38969|2-chloro-5-(2-pyrrolidin-1-ium-1-ylethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole;2-hydroxy-2-oxoacetate|Clc1ccc2c(c1)c1c(n2CC[NH+]2CCCC2)CCCCC1|22|317.8840000000001|3.242300000000002|9.37|1|1|0.5789473684210527|3|4|2|22|0|0.8325287620995565|0.2598543275698689|3.557441463695632|-0.8420919428355454|1|0|True|1|1
38970|2-chloro-5-(2-pyrrolidin-1-ylethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole|Clc1ccc2c(c1)c1c(n2CCN2CCCC2)CCCCC1|22|316.8760000000001|4.659400000000003|8.17|2|0|0.5789473684210527|3|4|2|22|0|0.7476797082079837|0.2498729991729023|2.1955295110329107|-1.3348301736035462|1|0|True|1|1
38971|diethyl-[2-(2-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-yl)ethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCn1c2c(c3cc(OC)ccc31)CCCCC2|23|315.4810000000002|2.8435000000000006|18.6|2|1|0.6|6|3|2|23|0|0.8120979796576765|0.3963597167962524|3.2554460666801264|-0.5510725942572087|1|0|True|1|1
38972|N,N-diethyl-2-(2-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-yl)ethanamine|CCN(CC)CCn1c2c(c3cc(OC)ccc31)CCCCC2|23|314.4730000000002|4.260600000000004|17.4|3|0|0.6|6|3|2|23|0|0.7412592230756014|0.4038703502909827|2.2621565561906163|-1.0913872931711222|1|0|True|1|1
38973|2-hydroxy-2-oxoacetate;2-methoxy-5-(2-pyrrolidin-1-ium-1-ylethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole|COc1ccc2c(c1)c1c(n2CC[NH+]2CCCC2)CCCCC1|23|313.4650000000001|2.5975|18.6|2|1|0.6|4|4|2|23|0|0.8596028763474322|0.3818077293897216|3.478300406457997|-0.538353495503339|1|0|True|1|1
38974|2-methoxy-5-(2-pyrrolidin-1-ylethyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole|COc1ccc2c(c1)c1c(n2CCN2CCCC2)CCCCC1|23|312.4570000000001|4.014600000000003|17.4|3|0|0.6|4|4|2|23|0|0.7935852297271241|0.3897752888706957|2.176472804648041|-1.0096683249336|1|0|True|1|1
38975|3-fluoro-9-(2-pyrrolidin-1-ium-1-ylethyl)carbazole;2-hydroxy-2-oxoacetate|Fc1ccc2c(c1)c1ccccc1n2CC[NH+]1CCCC1|21|283.37000000000006|2.6123000000000003|9.37|1|1|0.3333333333333333|3|4|3|21|0|0.7566991418728689|0.2741087094608051|3.3310031737820447|-0.8787130700011904|1|0|False|1|1
38976|3-fluoro-9-(2-pyrrolidin-1-ylethyl)carbazole|Fc1ccc2c(c1)c1ccccc1n2CCN1CCCC1|21|282.362|4.029400000000003|8.17|2|0|0.3333333333333333|3|4|3|21|0|0.7038854083371929|0.2647048616576039|1.9031922556679|-1.3949150260438574|1|0|False|1|1
38977|2-(2-chlorocarbazol-9-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCn1c2ccccc2c2ccc(Cl)cc21|19|273.78700000000003|2.5924000000000014|9.37|1|1|0.25|3|3|3|19|0|0.7514309048621618|0.2710776357213948|2.935305353780928|-0.6796942206883527|1|0|False|1|1
38978|2-(2-chlorocarbazol-9-yl)-N,N-dimethylethanamine|CN(C)CCn1c2ccccc2c2ccc(Cl)cc21|19|272.779|4.009500000000004|8.17|2|0|0.25|3|3|3|19|0|0.6993820885977726|0.2618193866481664|1.9199233024988764|-1.1703529086459317|1|0|False|1|1
38979|2-chloro-9-(2-pyrrolidin-1-ium-1-ylethyl)carbazole;chloride|Clc1ccc2c3ccccc3n(CC[NH+]3CCCC3)c2c1|21|299.82500000000005|3.1266000000000016|9.37|1|1|0.3333333333333333|3|4|3|21|0|0.7610229312586209|0.2800916136033941|3.3458341911517726|-0.658068615502619|1|0|False|1|1
38980|2-chloro-9-(2-pyrrolidin-1-ylethyl)carbazole|Clc1ccc2c3ccccc3n(CCN3CCCC3)c2c1|21|298.81700000000006|4.543700000000004|8.17|2|0|0.3333333333333333|3|4|3|21|0|0.6888098844088169|0.269506903363258|1.918023273037628|-1.174270571545286|1|0|False|1|1
38981|3-(2-chlorocarbazol-9-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCCn1c2ccccc2c2ccc(Cl)cc21|20|287.814|2.9825000000000017|9.37|1|1|0.2941176470588235|4|3|3|20|0|0.755630829874885|0.2911799643887233|2.918750613205201|-0.673466285518135|1|0|False|1|1
38982|3-(2-chlorocarbazol-9-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCn1c2ccccc2c2ccc(Cl)cc21|20|286.80600000000004|4.399600000000004|8.17|2|0|0.2941176470588235|4|3|3|20|0|0.6900329580037988|0.2804277608818901|1.926408912800344|-1.1388534518543851|1|0|False|1|1
38983|2-(3-chlorocarbazol-9-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCn1c2ccccc2c2cc(Cl)ccc21|19|273.78700000000003|2.5924000000000014|9.37|1|1|0.25|3|3|3|19|0|0.7514309048621618|0.2710776357213948|2.903251507627081|-0.7919923758147737|1|0|False|1|1
38984|2-(3-chlorocarbazol-9-yl)-N,N-dimethylethanamine|CN(C)CCn1c2ccccc2c2cc(Cl)ccc21|19|272.779|4.009500000000004|8.17|2|0|0.25|3|3|3|19|0|0.6993820885977726|0.2618193866481664|1.8878694563450296|-1.282651063772353|1|0|False|1|1
38985|2-chloro-9-(2-pyrrolidin-1-ium-1-ylethyl)carbazole;2-hydroxy-2-oxoacetate|Clc1ccc2c3ccccc3n(CC[NH+]3CCCC3)c2c1|21|299.82500000000005|3.1266000000000016|9.37|1|1|0.3333333333333333|3|4|3|21|0|0.7610229312586209|0.2800916136033941|3.3458341911517726|-0.658068615502619|1|0|False|1|1
38986|3-(3-chlorocarbazol-9-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCCn1c2ccccc2c2cc(Cl)ccc21|20|287.814|2.9825000000000017|9.37|1|1|0.2941176470588235|4|3|3|20|0|0.755630829874885|0.2911799643887233|2.8883838115857703|-0.780149532888235|1|0|False|1|1
38987|3-(3-chlorocarbazol-9-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCn1c2ccccc2c2cc(Cl)ccc21|20|286.80600000000004|4.399600000000004|8.17|2|0|0.2941176470588235|4|3|3|20|0|0.6900329580037988|0.2804277608818901|1.896042111180913|-1.245536699224485|1|0|False|1|1
38988|2-hydroxy-2-oxoacetate;2-(1-methoxycarbazol-9-yl)ethyl-dimethylazanium|COc1cccc2c3ccccc3n(CC[NH+](C)C)c12|20|269.368|1.9476|18.6|2|1|0.2941176470588235|4|3|3|20|0|0.7666115382723027|0.3969126597770561|2.9306315848651217|-0.1666524988262049|1|0|False|1|1
38989|2-(1-methoxycarbazol-9-yl)-N,N-dimethylethanamine|COc1cccc2c3ccccc3n(CCN(C)C)c12|20|268.36|3.364700000000002|17.4|3|0|0.2941176470588235|4|3|3|20|0|0.7215894701821384|0.4076920337253572|1.9686906941768625|-0.6327782523859049|1|0|False|1|1
38990|2-hydroxy-2-oxoacetate;1-methoxy-9-(2-pyrrolidin-1-ium-1-ylethyl)carbazole|COc1cccc2c3ccccc3n(CC[NH+]3CCCC3)c12|22|295.40600000000006|2.4818|18.6|2|1|0.3684210526315789|4|4|3|22|0|0.7831159606125229|0.4112680174272164|3.329469866062496|-0.1903656079072817|1|0|False|1|1
38991|1-methoxy-9-(2-pyrrolidin-1-ylethyl)carbazole|COc1cccc2c3ccccc3n(CCN3CCCC3)c12|22|294.398|3.898900000000003|17.4|3|0|0.3684210526315789|4|4|3|22|0|0.725879721057443|0.4202483219615756|1.9675579133997747|-0.6831038386752817|1|0|False|1|1
38992|2-hydroxy-2-oxoacetate;3-(1-methoxycarbazol-9-yl)propyl-dimethylazanium|COc1cccc2c3ccccc3n(CCC[NH+](C)C)c12|21|283.395|2.3377|18.6|2|1|0.3333333333333333|5|3|3|21|0|0.761115005377923|0.4153290850091676|2.9182659281244767|-0.185151690181338|1|0|False|1|1
38993|3-(1-methoxycarbazol-9-yl)-N,N-dimethylpropan-1-amine|COc1cccc2c3ccccc3n(CCCN(C)C)c12|21|282.387|3.754800000000002|17.4|3|0|0.3333333333333333|5|3|3|21|0|0.7087686828199355|0.4249445253999648|1.9755413127398624|-0.6283775628825287|1|0|False|1|1
38994|2-(2-methoxycarbazol-9-yl)ethyl-dimethylazanium;chloride|COc1ccc2c3ccccc3n(CC[NH+](C)C)c2c1|20|269.368|1.9476|18.6|2|1|0.2941176470588235|4|3|3|20|0|0.7666115382723027|0.3969126597770561|2.86147369012828|-0.3140451960771849|1|0|False|1|1
38995|2-(2-methoxycarbazol-9-yl)-N,N-dimethylethanamine|COc1ccc2c3ccccc3n(CCN(C)C)c2c1|20|268.36|3.364700000000002|17.4|3|0|0.2941176470588235|4|3|3|20|0|0.7215894701821384|0.4076920337253572|1.8995327994400208|-0.7801709496368848|1|0|False|1|1
38996|diethyl-[2-(2-methoxycarbazol-9-yl)ethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCn1c2ccccc2c2ccc(OC)cc21|22|297.4220000000001|2.727800000000001|18.6|2|1|0.3684210526315789|6|3|3|22|0|0.7408704527300229|0.4270650586236346|3.02962006048346|-0.34280239044835|1|0|False|1|1
38997|N,N-diethyl-2-(2-methoxycarbazol-9-yl)ethanamine|CCN(CC)CCn1c2ccccc2c2ccc(OC)cc21|22|296.4140000000001|4.144900000000003|17.4|3|0|0.3684210526315789|6|3|3|22|0|0.6798007093776803|0.4355156517142629|1.98903104949445|-0.9076768484038044|1|0|False|1|1
38998|2-methoxy-9-(2-pyrrolidin-1-ium-1-ylethyl)carbazole;chloride|COc1ccc2c3ccccc3n(CC[NH+]3CCCC3)c2c1|22|295.406|2.4818|18.6|2|1|0.3684210526315789|4|4|3|22|0|0.7831159606125229|0.4112680174272164|3.268823712216342|-0.3243589690445363|1|0|False|1|1
38999|2-methoxy-9-(2-pyrrolidin-1-ylethyl)carbazole|COc1ccc2c3ccccc3n(CCN3CCCC3)c2c1|22|294.398|3.898900000000003|17.4|3|0|0.3684210526315789|4|4|3|22|0|0.725879721057443|0.4202483219615756|1.906911759553621|-0.8170971998125363|1|0|False|1|1
39000|2-hydroxy-2-oxoacetate;3-(2-methoxycarbazol-9-yl)propyl-dimethylazanium|COc1ccc2c3ccccc3n(CCC[NH+](C)C)c2c1|21|283.395|2.3377|18.6|2|1|0.3333333333333333|5|3|3|21|0|0.761115005377923|0.4153290850091676|2.852565928124477|-0.3255256875632237|1|0|False|1|1
39001|3-(2-methoxycarbazol-9-yl)-N,N-dimethylpropan-1-amine|COc1ccc2c3ccccc3n(CCCN(C)C)c2c1|21|282.38699999999994|3.754800000000002|17.4|3|0|0.3333333333333333|5|3|3|21|0|0.7087686828199355|0.4249445253999648|1.9098413127398608|-0.7687515602644142|1|0|False|1|1
39002|2-(3-methoxycarbazol-9-yl)ethyl-dimethylazanium;chloride|COc1ccc2c(c1)c1ccccc1n2CC[NH+](C)C|20|269.368|1.9476|18.6|2|1|0.2941176470588235|4|3|3|20|0|0.7666115382723027|0.3969126597770561|2.8322728804116792|-0.447711006485785|1|0|False|1|1
39003|2-(3-methoxycarbazol-9-yl)-N,N-dimethylethanamine|COc1ccc2c(c1)c1ccccc1n2CCN(C)C|20|268.36|3.364700000000002|17.4|3|0|0.2941176470588235|4|3|3|20|0|0.7215894701821385|0.4076920337253572|1.8703319897234216|-0.9138367600454848|1|0|False|1|1
39004|diethyl-[2-(3-methoxycarbazol-9-yl)ethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCn1c2ccccc2c2cc(OC)ccc21|22|297.4220000000001|2.727800000000001|18.6|2|1|0.3684210526315789|6|3|3|22|0|0.7408704527300229|0.4270650586236346|3.0032002802636795|-0.4643167635470773|1|0|False|1|1
39005|N,N-diethyl-2-(3-methoxycarbazol-9-yl)ethanamine|CCN(CC)CCn1c2ccccc2c2cc(OC)ccc21|22|296.41400000000004|4.144900000000003|17.4|3|0|0.3684210526315789|6|3|3|22|0|0.6798007093776803|0.4355156517142629|1.962611269274668|-1.0291912215025318|1|0|False|1|1
39006|2-hydroxy-2-oxoacetate;3-methoxy-9-(2-pyrrolidin-1-ium-1-ylethyl)carbazole|COc1ccc2c(c1)c1ccccc1n2CC[NH+]1CCCC1|22|295.4060000000001|2.4818|18.6|2|1|0.3684210526315789|4|4|3|22|0|0.7831159606125229|0.4112680174272164|3.2432168483110164|-0.4458733421432637|1|0|False|1|1
39007|3-methoxy-9-(2-pyrrolidin-1-ylethyl)carbazole|COc1ccc2c(c1)c1ccccc1n2CCN1CCCC1|22|294.3980000000001|3.898900000000003|17.4|3|0|0.3684210526315789|4|4|3|22|0|0.725879721057443|0.4202483219615756|1.881304895648297|-0.9386115729112632|1|0|False|1|1
39008|2-hydroxy-2-oxoacetate;3-(3-methoxycarbazol-9-yl)propyl-dimethylazanium|COc1ccc2c(c1)c1ccccc1n2CCC[NH+](C)C|21|283.39500000000004|2.3377|18.6|2|1|0.3333333333333333|5|3|3|21|0|0.761115005377923|0.4153290850091676|2.824825158893708|-0.4528264593809381|1|0|False|1|1
39009|3-(3-methoxycarbazol-9-yl)-N,N-dimethylpropan-1-amine|COc1ccc2c(c1)c1ccccc1n2CCCN(C)C|21|282.387|3.754800000000002|17.4|3|0|0.3333333333333333|5|3|3|21|0|0.7087686828199355|0.4249445253999648|1.8821005435090927|-0.8960523320821283|1|0|False|1|1
39010|2-hydroxy-2-oxoacetate;3-(4-methoxycarbazol-9-yl)propyl-dimethylazanium|COc1cccc2c1c1ccccc1n2CCC[NH+](C)C|21|283.39500000000004|2.3377|18.6|2|1|0.3333333333333333|5|3|3|21|0|0.761115005377923|0.4153290850091676|2.9500313127398616|-0.1869329721932094|1|0|False|1|1
39011|3-(4-methoxycarbazol-9-yl)-N,N-dimethylpropan-1-amine|COc1cccc2c1c1ccccc1n2CCCN(C)C|21|282.387|3.754800000000002|17.4|3|0|0.3333333333333333|5|3|3|21|0|0.7087686828199355|0.4249445253999648|2.007306697355247|-0.6301588448944001|1|0|False|1|1
39012|2-(2-chloro-7-methoxycarbazol-9-yl)ethyl-dimethylazanium;chloride|COc1ccc2c3ccc(Cl)cc3n(CC[NH+](C)C)c2c1|21|303.81300000000005|2.601000000000001|18.6|2|1|0.2941176470588235|4|3|3|21|0|0.7846300077948344|0.4153162055602458|2.980673868150552|-0.5284804691413191|1|0|False|1|1
39013|2-(2-chloro-7-methoxycarbazol-9-yl)-N,N-dimethylethanamine|COc1ccc2c3ccc(Cl)cc3n(CCN(C)C)c2c1|21|302.805|4.018100000000003|17.4|3|0|0.2941176470588235|4|3|3|21|0|0.7240848886885247|0.4239628534418637|2.0513411432483366|-0.9724097582457952|1|0|False|1|1
39014|2-(2-chloro-7-methoxycarbazol-9-yl)ethyl-diethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCn1c2cc(Cl)ccc2c2ccc(OC)cc21|23|331.86700000000013|3.3812000000000024|18.6|2|1|0.3684210526315789|6|3|3|23|0|0.7331820884652325|0.4444945839103424|3.137634210843656|-0.5373408052299|1|0|False|1|1
39015|2-(2-chloro-7-methoxycarbazol-9-yl)-N,N-diethylethanamine|CCN(CC)CCn1c2cc(Cl)ccc2c2ccc(OC)cc21|23|330.8590000000001|4.798300000000005|17.4|3|0|0.3684210526315789|6|3|3|23|0|0.6457022330309454|0.4514409428277324|2.1290633232696923|-1.077655504143813|1|0|False|1|1
39016|2-chloro-7-methoxy-9-(2-pyrrolidin-1-ium-1-ylethyl)carbazole;chloride|COc1ccc2c3ccc(Cl)cc3n(CC[NH+]3CCCC3)c2c1|23|329.85100000000017|3.135200000000002|18.6|2|1|0.3684210526315789|4|4|3|23|0|0.7786728137417068|0.4285989431479263|3.367331506613329|-0.5196992717132087|1|0|False|1|1
39017|2-chloro-7-methoxy-9-(2-pyrrolidin-1-ylethyl)carbazole|COc1ccc2c3ccc(Cl)cc3n(CCN3CCCC3)c2c1|23|328.84300000000013|4.552300000000004|17.4|3|0|0.3684210526315789|4|4|3|23|0|0.6986146353606955|0.4358997702279062|2.046073642089791|-0.9910141011434696|1|0|False|1|1
39018|3-(2-chloro-7-methoxycarbazol-9-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate|COc1ccc2c3ccc(Cl)cc3n(CCC[NH+](C)C)c2c1|22|317.84|2.991100000000001|18.6|2|1|0.3333333333333333|5|3|3|22|0|0.7660686097356825|0.4334553303932104|2.9688881214547465|-0.5296920622387137|1|0|False|1|1
39019|3-(2-chloro-7-methoxycarbazol-9-yl)-N,N-dimethylpropan-1-amine|COc1ccc2c3ccc(Cl)cc3n(CCCN(C)C)c2c1|22|316.832|4.4082000000000034|17.4|3|0|0.3333333333333333|5|3|3|22|0|0.6935091676001482|0.4412247530542428|2.056573977534152|-0.9527713043625772|1|0|False|1|1
39020|2-(2-methoxy-1-methylcarbazol-9-yl)ethyl-dimethylazanium;chloride|COc1ccc2c3ccccc3n(CC[NH+](C)C)c2c1C|21|283.39500000000004|2.2560200000000004|18.6|2|1|0.3333333333333333|4|3|3|21|0|0.7777751488644103|0.4048368276898547|3.050005550027997|-0.2258509271679571|1|0|False|1|1
39021|2-(2-methoxy-1-methylcarbazol-9-yl)-N,N-dimethylethanamine|COc1ccc2c3ccccc3n(CCN(C)C)c2c1C|21|282.387|3.6731200000000026|17.4|3|0|0.3333333333333333|4|3|3|21|0|0.7261382109122188|0.4145299431585812|2.120672825125782|-0.6697802162724331|1|0|False|1|1
39022|2-(2,7-dimethoxy-1-methylcarbazol-9-yl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCn1c2cc(OC)ccc2c2ccc(OC)c(C)c21|25|341.47500000000014|3.0448200000000014|27.83|3|1|0.4285714285714285|7|3|3|25|0|0.7152687161555841|0.598742928257159|3.239284862550269|-0.1792386530683239|1|0|False|1|1
39023|2-(2,7-dimethoxy-1-methylcarbazol-9-yl)-N,N-diethylethanamine|CCN(CC)CCn1c2cc(OC)ccc2c2ccc(OC)c(C)c21|25|340.46700000000016|4.4619200000000045|26.63|4|0|0.4285714285714285|7|3|3|25|0|0.6350738409739304|0.5796559455009338|2.30275475266016|-0.6763281760691237|1|0|False|1|1
39024|2,7-dimethoxy-1-methyl-9-(2-pyrrolidin-1-ium-1-ylethyl)carbazole;chloride|COc1ccc2c3ccc(OC)c(C)c3n(CC[NH+]3CCCC3)c2c1|25|339.4590000000001|2.798820000000001|27.83|3|1|0.4285714285714285|5|4|3|25|0|0.7740607265979645|0.592610472461431|3.4518300823304884|-0.1630084422329679|1|0|False|1|1
39025|2,7-dimethoxy-1-methyl-9-(2-pyrrolidin-1-ylethyl)carbazole|COc1ccc2c3ccc(OC)c(C)c3n(CCN3CCCC3)c2c1|25|338.45100000000014|4.215920000000003|26.630000000000003|4|0|0.4285714285714285|5|4|3|25|0|0.6968634001075371|0.5746799010505792|2.222326236176644|-0.5966180853088079|1|0|False|1|1
39026|dimethyl-[2-(2,6,7-trimethoxy-1-methylcarbazol-9-yl)ethyl]azanium;chloride|COc1cc2c3ccc(OC)c(C)c3n(CC[NH+](C)C)c2cc1OC|25|343.4470000000001|2.27322|37.06|4|1|0.4|6|3|3|25|0|0.7460171467405425|0.7428389267377055|3.0954458850060744|-0.0902638622644039|1|0|False|1|1
39027|N,N-dimethyl-2-(2,6,7-trimethoxy-1-methylcarbazol-9-yl)ethanamine|COc1cc2c3ccc(OC)c(C)c3n(CCN(C)C)c2cc1OC|25|342.4390000000001|3.6903200000000025|35.86|5|0|0.4|6|3|3|25|0|0.6844011543019839|0.6470050512956836|2.3007990622635983|-0.4631644651121639|1|0|False|1|1
39028|N-[1-methyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]acetamide|CC(=O)Nc1nc(-c2ccc([N+](=O)[O-])o2)n(C)n1|18|251.202|0.9416999999999998|116.09|7|1|0.2222222222222222|3|2|2|18|0|0.640520811587415|0.5123513646480626|2.787687639492699|-1.6712725419303942|1|0|False|1|1
39031|(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O|27|414.4610000000002|0.2472000000000002|141.07999999999998|6|3|0.4375|5|3|1|27|8|0.4598043153310999|0.4346821310050742|3.7712863524571247|0.5296048089109854|1|0|False|1|1
39033|2-(3-methylbutyl)isoindole-1,3-dione|CC(C)CCN1C(=O)c2ccccc2C1=O|16|217.268|2.3287000000000004|37.38|2|0|0.3846153846153846|3|2|1|16|0|0.7285633815188668|0.2272005946319415|1.7343670068168624|-0.7523736910694562|1|0|False|1|1
39035|5,6,7,8-tetrahydroxy-2-methylnaphthalene-1,4-dione|CC1=CC(=O)c2c(O)c(O)c(O)c(O)c2C1=O|17|236.179|0.8342999999999998|115.06|6|4|0.0909090909090909|0|2|1|17|0|0.3915327711337529|0.2367915114094766|2.7635344140083884|1.807258916075012|1|0|True|1|1
39036|5,6,7,8-tetrahydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione|CC1CC(=O)c2c(O)c(O)c(O)c(O)c2C1=O|17|238.195|0.9141999999999996|115.06|6|4|0.2727272727272727|0|2|1|17|2|0.3942450938625089|0.2377259812874807|3.3393147576550195|1.6642127898516117|1|0|True|1|1
39042|2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid|CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O|25|361.8250000000001|3.554500000000001|75.63|3|2|0.2631578947368421|7|2|2|25|0|0.7902868665254312|0.6958589748089024|1.8638485605913573|-0.7834660903074641|1|0|False|1|1
39047|2,6-dichloroterephthalic acid|O=C(O)c1cc(Cl)c(C(=O)O)c(Cl)c1|14|235.022|2.3898|74.6|2|2|0.0|2|1|1|14|0|0.8245454335901771|0.2972304401360585|2.0609805856921373|-0.1391438442653785|1|0|False|1|1
39049|(3S,4R)-6-tert-butyl-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-1-one|CC1C(c2ccccc2)c2cc(C(C)(C)C)ccc2C(=O)N1C|23|307.437|4.590100000000004|20.31|1|0|0.3809523809523809|1|3|2|23|4|0.7543157246708451|0.2232873524982209|3.051043927860399|-0.1601689864218652|1|0|False|1|1
39050|(3S)-6-tert-butyl-2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline|CC1C(c2ccccc2)c2cc(C(C)(C)C)ccc2CN1C|22|293.454|4.949900000000005|3.24|1|0|0.4285714285714285|1|3|2|22|4|0.7188128845119508|0.2913173148182627|3.041385069270224|0.0310359756329545|1|0|False|1|1
39052|(3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-1-one|CC1C(c2ccccc2)c2ccccc2C(=O)N1C|19|251.329|3.292600000000002|20.31|1|0|0.2352941176470588|1|3|2|19|4|0.7612611533631883|0.2094024712668912|2.80472965518764|-0.0127567475150999|1|0|False|1|1
39053|(3S,4R)-2,3,8-trimethyl-4-phenyl-3,4-dihydroisoquinolin-1-one|Cc1cccc2c1C(=O)N(C)C(C)C2c1ccccc1|20|265.356|3.6010200000000028|20.31|1|0|0.2777777777777778|1|3|2|20|4|0.7711668664629031|0.2129308823661302|3.0193331370911896|0.2840595272236551|1|0|False|1|1
39054|(3S)-3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|CC1[NH2+]Cc2ccccc2C1c1ccccc1|17|224.327|2.284|16.61|0|1|0.25|1|3|2|17|4|0.7651077779705159|0.207412256552552|3.601280319144704|0.0407670214490588|1|0|False|1|1
39055|(3S)-3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline|CC1NCc2ccccc2C1c1ccccc1|17|223.319|3.310200000000002|12.03|1|1|0.25|1|3|2|17|4|0.7817753157414018|0.2163978159435508|2.82754893452932|0.3214543188179999|1|0|False|1|1
39057|(3S)-6-chloro-2,3-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CC1C(c2ccccc2)c2cc(Cl)ccc2C[NH+]1C|19|272.799|2.888700000000001|4.44|0|1|0.2941176470588235|1|3|2|19|6|0.8142765207874962|0.3037442663936635|3.976762777670927|-0.1346188670185263|1|0|False|1|1
39058|(3S)-6-chloro-2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline|CC1C(c2ccccc2)c2cc(Cl)ccc2CN1C|19|271.791|4.305800000000004|3.24|1|0|0.2941176470588235|1|3|2|19|4|0.7472183122225643|0.2843424681412346|2.920560424418408|-0.1084815169319473|1|0|False|1|1
39060|(3S)-6,8-dichloro-2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline|CC1C(c2ccccc2)c2cc(Cl)cc(Cl)c2CN1C|20|306.23600000000005|4.959200000000004|3.24|1|0|0.2941176470588235|1|3|2|20|4|0.7195882796557035|0.2950246532995064|3.1101391810472325|-0.0934497906181499|1|0|False|1|1
39061|(3S)-2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-6-amine|CC1C(c2ccccc2)c2cc(N)ccc2CN1C|19|252.361|3.2346000000000013|29.26|2|1|0.2941176470588235|1|3|2|19|4|0.7894925350673536|0.3250569159564709|3.042547603905588|0.2900448510762789|1|0|False|1|1
39062|N-[(3S)-2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-6-yl]acetamide|CC(=O)Nc1ccc2c(c1)C(c1ccccc1)C(C)N(C)C2|22|294.3980000000001|3.610800000000002|32.34|2|1|0.3157894736842105|2|3|2|22|4|0.9173770095123578|0.3749064644673138|2.9502632086348246|-0.3186718760931316|1|0|False|1|1
39063|3-[(3S)-3-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propanenitrile|CC1C(c2ccccc2)c2ccccc2CN1CCC#N|21|276.383|3.936280000000002|27.03|2|0|0.3157894736842105|3|3|2|21|4|0.8488082050503456|0.3194706660561624|3.089157539325221|-0.3920736023486191|1|0|False|1|1
39064|3-[(3S)-3-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propanamide|CC1C(c2ccccc2)c2ccccc2CN1CCC(N)=O|22|294.398|2.898000000000001|46.33|2|1|0.3157894736842105|4|3|2|22|4|0.9421757221513036|0.4658482533045939|2.9856714681172782|-0.2892172004142909|1|0|False|1|1
39065|5-(3-methylphenoxy)-1H-pyrimidin-2-one|Cc1cccc(Oc2cnc(=O)[nH]c2)c1|15|202.213|1.8706199999999995|54.98|3|1|0.0909090909090909|2|2|2|15|0|0.808314134929686|0.4680838861724685|2.287988932757404|-0.8369646031293734|1|0|False|1|1
39072|1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-15-ylmethyl(dimethyl)azanium;chloride|C[NH+](C)Cc1cn2c3c(cccc13)CCc1ccccc1-2|21|277.391|2.3736000000000006|9.37|1|1|0.2631578947368421|2|4|3|21|0|0.7365027258524305|0.2514532946208046|3.1830368108483107|-0.3238067705792571|1|0|False|1|1
39073|1-(1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-15-yl)-N,N-dimethylmethanamine|CN(C)Cc1cn2c3c(cccc13)CCc1ccccc1-2|21|276.383|3.790700000000003|8.17|2|0|0.2631578947368421|2|4|3|21|0|0.6911001857706112|0.2433279056095025|2.3290423593981213|-0.7450470772802572|1|0|False|1|1
39078|2,2,2-trifluoro-N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]acetamide|O=C(Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1)C(F)(F)F|20|307.20899999999995|2.8121|98.27|6|1|0.1111111111111111|3|2|2|20|0|0.6941317680961265|0.6558368263506044|2.599444000519643|-2.278871562608716|1|0|False|1|1
39079|5-[[2-(diethylamino)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid|CCN(CC)CC(=O)Nc1snc(C)c1C(=O)O|18|271.342|1.43002|82.53|5|2|0.5454545454545454|6|1|1|18|0|0.817544705465615|0.5279750693016803|2.427565425991915|-1.8458841246174391|1|0|False|1|1
39081|5-oxo-4-phenyloxolane-2-carboxamide|NC(=O)C1CC(c2ccccc2)C(=O)O1|15|205.213|0.571|69.39|3|1|0.2727272727272727|2|2|1|15|4|0.7174568875725136|0.335976079690322|3.0878119989652086|0.3613324938947667|1|0|False|1|1
39082|5-(morpholine-4-carbonyl)-3-phenyloxolan-2-one|O=C1OC(C(=O)N2CCOCC2)CC1c1ccccc1|20|275.304|0.9444999999999996|55.84|4|0|0.4666666666666667|2|3|1|20|4|0.7539280350858014|0.3434641637131791|3.061027453119989|-0.3763489892282|1|0|False|1|1
39083|N,N-diethyl-5-oxo-4-phenyloxolane-2-carboxamide|CCN(CC)C(=O)C1CC(c2ccccc2)C(=O)O1|19|261.321|1.9541|46.61|3|0|0.4666666666666667|4|2|1|19|4|0.778277132098839|0.3238861435504337|3.117458924660305|-0.101887260265621|1|0|False|1|1
39084|5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)NC(=O)N(COC)C1=O|20|276.292|1.0167|75.71000000000001|4|1|0.3571428571428571|4|2|1|20|2|0.8329172242992086|0.4858691743829933|2.979504460716392|-0.123281887098735|1|0|False|1|1
39085|3-methyl-1-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]butan-1-one|CC(C)CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1|22|303.402|3.306700000000002|46.61000000000001|3|0|0.5555555555555556|6|2|1|22|0|0.757489863157266|0.3553049119832532|1.849348419221496|-0.8353021818739275|1|0|False|1|1
39086|2-(4-acetylphenoxy)-N-cyclopentylacetamide|CC(=O)c1ccc(OCC(=O)NC2CCCC2)cc1|19|261.3209999999999|2.3268000000000004|55.400000000000006|3|1|0.4666666666666667|5|2|1|19|0|0.8275576696317235|0.4148739059134885|1.671789969165543|-1.1965509543236583|1|0|False|1|1
39087|2-(4-acetylphenoxy)acetohydrazide|CC(=O)c1ccc(OCC(=O)NN)cc1|15|208.217|0.2578999999999999|81.42|4|2|0.2|4|1|1|15|0|0.3216150702447661|0.4494850618863031|1.719003662893973|-1.347326364704233|1|0|False|1|1
39088|2-(4-acetylphenoxy)-1-pyrrolidin-1-ylethanone|CC(=O)c1ccc(OCC(=O)N2CCCC2)cc1|18|247.29399999999995|1.8904|46.61000000000001|3|0|0.4285714285714285|4|2|1|18|0|0.7632404025119249|0.3186850040783205|1.6221231182996068|-1.2402806593672837|1|0|False|1|1
39105|[amino-[[2-ethoxy-5-(2-methoxy-2-oxoethyl)phenyl]methylsulfanyl]methylidene]azanium;chloride|CCOc1ccc(CC(=O)OC)cc1CSC(N)=[NH2+]|19|283.373|0.1078000000000005|87.14|4|2|0.3846153846153846|6|1|1|19|0|0.4393708365299027|0.4988669585878841|2.784869949441676|-0.6835974361730734|1|0|False|1|1
39107|[amino-[[5-(2-methoxy-2-oxoethyl)-2-propoxyphenyl]methylsulfanyl]methylidene]azanium;chloride|CCCOc1ccc(CC(=O)OC)cc1CSC(N)=[NH2+]|20|297.40000000000003|0.4979000000000002|87.14|4|2|0.4285714285714285|7|1|1|20|0|0.4345752775448347|0.5100180143824284|2.7937709002865425|-0.5979408642940199|1|0|False|1|1
39109|[amino-[[2-butoxy-5-(2-methoxy-2-oxoethyl)phenyl]methylsulfanyl]methylidene]azanium;chloride|CCCCOc1ccc(CC(=O)OC)cc1CSC(N)=[NH2+]|21|311.427|0.8880000000000008|87.14|4|2|0.4666666666666667|8|1|1|21|0|0.3221132188289627|0.5049823032609241|2.7506926920502064|-0.5062194570955904|1|0|False|1|1
39127|6-chlorohexyl-[2-(2,6-dimethylphenoxy)ethyl]-ethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CCCCCCCl)CCOc1c(C)cccc1C|21|312.90500000000003|3.3862400000000017|13.670000000000002|1|1|0.6666666666666666|11|1|1|21|2|0.4883220333471852|0.1628259843630096|3.79584551794866|-0.2532024108409905|1|0|False|1|1
39128|6-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylhexan-1-amine|CCN(CCCCCCCl)CCOc1c(C)cccc1C|21|311.89700000000005|4.803340000000005|12.47|2|0|0.6666666666666666|11|1|1|21|0|0.429617229437253|0.1606609910496459|2.173306984187059|-0.9118585283134664|1|0|False|1|1
39130|5-ethyl-1-(methoxymethyl)-3-methyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)N(C)C(=O)N(COC)C1=O|21|290.319|1.3589000000000002|66.92000000000002|4|0|0.4|4|2|1|21|2|0.7852546321568655|0.4134457206918615|3.045182318881893|-0.2245565803918904|1|0|False|1|1
39131|2-(dimethylamino)-1-(1-methylindol-3-yl)ethanol|CN(C)CC(O)c1cn(C)c2ccccc12|16|218.3|1.7732999999999997|28.4|3|1|0.3846153846153846|3|2|2|16|2|0.8502119154515343|0.4352251335881613|2.7112578399739835|-0.7467443932975686|1|0|False|1|1
39133|2-hydroxy-N-(1-hydroxy-2-oxo-2-phenylethyl)benzamide|O=C(NC(O)C(=O)c1ccccc1)c1ccccc1O|20|271.272|1.3232999999999997|86.63000000000001|4|3|0.0666666666666666|4|2|2|20|2|0.5779817470648687|0.6265842718143319|2.3280389212558514|-0.10025338432855|1|0|False|1|1
39134|1-(4-chloro-3-nitrophenyl)-2-ethoxy-2-(4-methylsulfanylanilino)ethanone|CCOC(Nc1ccc(SC)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1|25|380.85300000000007|4.627500000000004|81.47|6|1|0.2352941176470588|8|2|2|25|2|0.2362767308910562|0.7604213860099378|2.962871363952188|-1.4860929856030478|1|0|False|1|1
39136|N-(2-phenoxyethyl)-N-phenylacetamide|CC(=O)N(CCOc1ccccc1)c1ccccc1|19|255.31700000000004|3.118500000000002|29.540000000000003|2|0|0.1875|5|2|2|19|0|0.8211885025249201|0.34312728987219|1.678504887580461|-1.236368426536884|1|0|False|1|1
39137|4-hydroxy-4-oxobutanoate;[2-methyl-2-(4-piperidin-1-ylphenyl)propyl]azanium|CC(C)(C[NH3+])c1ccc(N2CCCCC2)cc1|17|233.3789999999999|2.1964|30.880000000000003|1|1|0.6|3|2|1|17|0|0.852235761832226|0.2188191859662165|2.5336877356867102|-1.1228981861699412|1|0|False|1|1
39138|2-methyl-2-(4-piperidin-1-ylphenyl)propan-1-amine|CC(C)(CN)c1ccc(N2CCCCC2)cc1|17|232.37099999999992|2.9132000000000016|29.26|2|1|0.6|3|2|1|17|0|0.8679493995891536|0.2606931806020446|1.993560812609788|-1.0732933609907354|1|0|False|1|1
39141|3-nitrofluoren-9-one|O=C1c2ccccc2-c2cc([N+](=O)[O-])ccc21|17|225.203|2.8062000000000014|60.21|3|0|0.0|1|3|2|17|0|0.4722335241186587|0.3856717314253862|1.816433889532864|-0.6021315798504117|1|0|False|1|1
39142|[2-(2,2-dimethylpropanoyloxy)-2-(3-hydroxyphenyl)ethyl]-ethylazanium;chloride|CC[NH2+]CC(OC(=O)C(C)(C)C)c1cccc(O)c1|19|266.361|1.6059|63.14|3|2|0.5333333333333333|5|1|1|19|2|0.7958142623447368|0.4282104474112391|3.742906765575098|0.2598158025991685|1|0|False|1|1
39147|(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol|CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2|22|309.406|0.6347999999999998|81.95|5|4|0.6470588235294118|5|2|1|22|6|0.6414681234920219|0.3774915484384342|3.4709656528716284|0.2568370564526105|1|0|False|1|1
39148|(2R,5S)-2-(6-aminopurin-9-yl)-4-(dimethylamino)-5-(hydroxymethyl)oxolan-3-ol|CN(C)C1C(CO)OC(n2cnc3c(N)ncnc32)C1O|21|294.31500000000005|-1.410699999999999|122.55|9|3|0.5833333333333334|3|3|2|21|8|0.6307551070460364|0.3559212485326661|3.869795191422626|0.959196119430181|1|0|False|1|1
39151|[2-[(5-methoxy-1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium;chloride|COc1ccc2c(c1)C(=O)C(COC(=O)C[N+](C)(C)C)(c1ccccc1)C2=O|28|382.4360000000001|2.2616000000000005|69.67|5|0|0.3181818181818182|6|3|2|28|2|0.4354736700693228|0.6967884748753206|3.2593757504471563|0.4355592273198394|1|0|True|1|1
39152|[2-[(5-methoxy-1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium|COc1ccc2c(c1)C(=O)C(COC(=O)C[N+](C)(C)C)(c1ccccc1)C2=O|28|382.4360000000001|2.2616000000000005|69.67|5|0|0.3181818181818182|6|3|2|28|2|0.4354736700693228|0.6967884748753206|3.2593757504471563|0.4355592273198394|1|0|True|1|1
39153|[2-[[5-methoxy-2-(4-methoxyphenyl)-1,3-dioxoinden-2-yl]methoxy]-2-oxoethyl]-trimethylazanium;chloride|COc1ccc(C2(COC(=O)C[N+](C)(C)C)C(=O)c3ccc(OC)cc3C2=O)cc1|30|412.46200000000016|2.2702|78.9|6|0|0.3478260869565217|7|3|2|30|2|0.3944163659024468|0.6664376792873906|3.281161531424905|0.43214299167595|1|0|True|1|1
39154|[2-[[5-methoxy-2-(4-methoxyphenyl)-1,3-dioxoinden-2-yl]methoxy]-2-oxoethyl]-trimethylazanium|COc1ccc(C2(COC(=O)C[N+](C)(C)C)C(=O)c3ccc(OC)cc3C2=O)cc1|30|412.46200000000016|2.2702|78.9|6|0|0.3478260869565217|7|3|2|30|2|0.3944163659024468|0.6664376792873906|3.281161531424905|0.43214299167595|1|0|True|1|1
39155|[2-[(4-chloro-1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium;chloride|C[N+](C)(C)CC(=O)OCC1(c2ccccc2)C(=O)c2cccc(Cl)c2C1=O|27|386.8550000000001|2.9064000000000005|60.440000000000005|4|0|0.2857142857142857|5|3|2|27|2|0.4501137588669572|0.6607227279916253|3.3753949371232848|0.1800842870969445|1|0|True|1|1
39156|[2-[(4-chloro-1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium|C[N+](C)(C)CC(=O)OCC1(c2ccccc2)C(=O)c2cccc(Cl)c2C1=O|27|386.8550000000001|2.9064000000000005|60.440000000000005|4|0|0.2857142857142857|5|3|2|27|2|0.4501137588669572|0.6607227279916253|3.3753949371232848|0.1800842870969445|1|0|True|1|1
39157|[2-[(5-chloro-1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium;chloride|C[N+](C)(C)CC(=O)OCC1(c2ccccc2)C(=O)c2ccc(Cl)cc2C1=O|27|386.8550000000001|2.9064000000000005|60.440000000000005|4|0|0.2857142857142857|5|3|2|27|2|0.4501137588669572|0.6607227279916253|3.288319469347817|0.2264927670166112|1|0|True|1|1
39158|[2-[(5-chloro-1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium|C[N+](C)(C)CC(=O)OCC1(c2ccccc2)C(=O)c2ccc(Cl)cc2C1=O|27|386.8550000000001|2.9064000000000005|60.440000000000005|4|0|0.2857142857142857|5|3|2|27|2|0.4501137588669572|0.6607227279916253|3.288319469347817|0.2264927670166112|1|0|True|1|1
39159|[2-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium;chloride|C[N+](C)(C)CC(=O)OCC1(c2ccccc2)C(=O)c2ccccc2C1=O|26|352.4100000000001|2.253|60.440000000000005|4|0|0.2857142857142857|5|3|2|26|0|0.4704370367194728|0.6375168339034665|2.76143525869443|0.3753724563969423|1|0|True|1|1
39160|[2-[(1,3-dioxo-2-phenylinden-2-yl)methoxy]-2-oxoethyl]-trimethylazanium|C[N+](C)(C)CC(=O)OCC1(c2ccccc2)C(=O)c2ccccc2C1=O|26|352.4100000000001|2.253|60.440000000000005|4|0|0.2857142857142857|5|3|2|26|0|0.4704370367194728|0.6375168339034665|2.76143525869443|0.3753724563969423|1|0|True|1|1
39161|3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid|CCCCCOc1ccc(C(=O)C(Br)=CC(=O)O)cc1|20|341.201|3.801700000000002|63.60000000000001|3|1|0.3333333333333333|8|1|1|20|0|0.443749792941366|0.4549960491317535|2.29880362755927|-0.1135684950433749|1|0|True|1|1
39164|4-(1-benzofuran-7-yldiazenyl)-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2cccc3ccoc23)cc1|20|265.316|4.914200000000003|41.1|4|0|0.125|3|3|3|20|0|0.6308980511126403|0.5482952089648089|2.584012347115575|-0.592617805197495|1|0|True|1|1
39165|4-(1-benzofuran-5-yldiazenyl)-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc3occc3c2)cc1|20|265.316|4.914200000000004|41.1|4|0|0.125|3|3|3|20|0|0.6308980511126402|0.5482952089648089|2.4696096945956807|-0.5687415773194949|1|0|True|1|1
39166|N-[1-amino-5-[cyano(nitroso)amino]-1-oxopentan-2-yl]benzamide|N#CN(CCCC(NC(=O)c1ccccc1)C(N)=O)N=O|21|289.2950000000001|0.5149800000000001|128.65|5|2|0.3076923076923077|8|1|1|21|2|0.3116844399885007|0.464908490729496|3.139293110449671|-0.7220163563613332|1|0|False|1|1
39167|2,3,4,6-tetrachloro-5-(2,3,4,5,6-pentachlorophenoxy)phenol|Oc1c(Cl)c(Cl)c(Cl)c(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1Cl|23|496.21500000000026|9.0651|29.46|2|1|0.0|2|2|2|23|0|0.3321487110875593|0.3945640889644214|2.7250545800605|0.4042279467248608|0|0|False|1|1
39169|1,2,3,4,5-pentachloro-6-phenoxybenzene|Clc1c(Cl)c(Cl)c(Oc2ccccc2)c(Cl)c1Cl|18|342.43600000000004|6.745900000000001|9.23|1|0|0.0|2|2|2|18|0|0.4333016026970014|0.2044669122293328|2.1230553004032178|-0.2861278309373|0|0|False|1|1
39173|3-(4-chlorophenyl)-3-methylbutanoic acid|CC(C)(CC(=O)O)c1ccc(Cl)cc1|14|212.676|3.0923000000000007|37.3|1|1|0.3636363636363636|3|1|1|14|0|0.8362284869128905|0.2264546593814861|1.899089733301288|-0.6996138430076286|1|0|False|1|1
39184|1,6-dinitropyrene|O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])ccc4ccc1c2c43|22|292.25000000000006|4.400400000000002|86.28|4|0|0.0|2|4|4|22|0|0.3110414105679127|0.5164597519834165|2.243614959265825|-0.4865003285801499|1|0|False|1|1
39185|1,8-dinitropyrene|O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34|22|292.25000000000006|4.400400000000002|86.28|4|0|0.0|2|4|4|22|0|0.3110414105679127|0.5164597519834165|2.243614959265825|-0.4865003285801499|1|0|False|1|1
39187|2-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl)-N,N-dimethylethanamine|CCn1c2c(c3ccccc31)CCSC2(C)CCN(C)C|21|302.487|4.117400000000004|8.17|3|0|0.5555555555555556|4|3|2|21|2|0.8393331887926345|0.317936932653937|3.379489324989077|-0.2460446771333665|1|0|False|1|1
39189|diethyl-[2-[(3-propoxyphenyl)carbamoyloxy]propyl]azanium;chloride|CCCOc1cccc(NC(=O)OC(C)C[NH+](CC)CC)c1|22|309.43|2.3370999999999995|52.0|3|2|0.5882352941176471|9|1|1|22|2|0.7359930675224635|0.3774068408499635|3.560478130502081|-0.9874336567343|1|0|False|1|1
39191|2-[(3-butoxyphenyl)carbamoyloxy]propyl-diethylazanium;chloride|CCCCOc1cccc(NC(=O)OC(C)C[NH+](CC)CC)c1|23|323.4570000000001|2.7272000000000007|52.0|3|2|0.6111111111111112|10|1|1|23|2|0.6510597896238359|0.3434292367600406|3.5109789015855|-0.8867535548383303|1|0|False|1|1
39193|diethyl-[2-[(4-pentoxyphenyl)carbamoyloxy]propyl]azanium;chloride|CCCCCOc1ccc(NC(=O)OC(C)C[NH+](CC)CC)cc1|24|337.4840000000001|3.117300000000001|52.0|3|2|0.631578947368421|11|1|1|24|2|0.6101216774067155|0.3386273148129337|3.4221994799610407|-0.6014001780861374|1|0|False|1|1
39195|diethyl-[2-[(4-hexoxyphenyl)carbamoyloxy]propyl]azanium;chloride|CCCCCCOc1ccc(NC(=O)OC(C)C[NH+](CC)CC)cc1|25|351.5110000000001|3.5074000000000023|52.0|3|2|0.65|12|1|1|25|2|0.5667354418020573|0.3423940645367399|3.4027762851179784|-0.5346875835418919|1|0|False|1|1
39212|(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid|Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F|21|296.248|3.850620000000002|62.22|3|2|0.1428571428571428|3|2|2|21|0|0.9027246508301304|0.5900446775212386|2.161238762132575|-1.2781491865050283|1|0|False|1|1
39213|5-(3-bromoprop-1-enyl)-1,3-benzodioxole|BrCC=Cc1ccc2c(c1)OCO2|13|241.084|2.8234000000000004|18.46|2|0|0.2|2|2|1|13|0|0.7409536100182121|0.1841275276908199|2.367463231790202|0.5413347861285|1|0|False|1|1
39214|3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea|Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1|18|272.696|0.7990200000000001|113.57|6|2|0.4444444444444444|5|1|1|18|0|0.4674057392137994|0.4583028119605202|3.0116590680641284|-0.7329661992613499|1|0|False|1|1
39216|2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide|CNC(=O)CN1C(=O)c2ccccc2C1=O|16|218.212|0.0285999999999997|66.48|3|1|0.1818181818181818|2|2|1|16|0|0.7119436247640244|0.3347061355426323|1.7718177061175613|-1.3107793321966248|1|0|False|1|1
39219|diethyl-[2-[(4-propoxyphenyl)carbamoyloxy]propyl]azanium;chloride|CCCOc1ccc(NC(=O)OC(C)C[NH+](CC)CC)cc1|22|309.43|2.3371000000000004|52.0|3|2|0.5882352941176471|9|1|1|22|2|0.7359930675224635|0.3774068408499635|3.49949603718556|-0.783884607000618|1|0|False|1|1
39221|2-[(4-butoxyphenyl)carbamoyloxy]propyl-diethylazanium;chloride|CCCCOc1ccc(NC(=O)OC(C)C[NH+](CC)CC)cc1|23|323.45700000000005|2.7272|52.0|3|2|0.6111111111111112|10|1|1|23|2|0.651059789623836|0.3434292367600406|3.452855343893192|-0.6920544637887216|1|0|False|1|1
39226|(6R,7R)-7-[[(2S)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1|33|490.52300000000014|-0.0448999999999983|156.61|11|2|0.3157894736842105|9|4|2|33|6|0.2759695808750801|0.3247646299725716|3.873796070611526|-0.86757285722914|0|0|False|1|1
39227|6-nitro-1,2-benzoxazole-3-carboxylate|O=C([O-])c1noc2cc([N+](=O)[O-])ccc12|15|207.121|0.0994999999999997|109.3|6|0|0.0|2|2|2|15|0|0.5097263939689474|0.425832739569198|2.8876730812804645|-1.59950791925692|1|0|False|1|1
39228|6-nitro-1,2-benzoxazole-3-carboxylic acid|O=C(O)c1noc2cc([N+](=O)[O-])ccc12|15|208.129|1.4342|106.47|5|1|0.0|2|2|2|15|0|0.590458610877385|0.5635826586344506|2.328869328935248|-1.52222555528952|1|0|False|1|1
39234|1-[4-[3-(dimethylamino)propyl]-3-phenyl-2,3-dihydro-1,4-benzothiazin-2-yl]ethanone|CC(=O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1|25|354.519|4.249300000000004|23.550000000000004|4|0|0.3809523809523809|6|3|2|25|4|0.773683269072258|0.5206176021833685|3.224923569363781|-0.752930076308392|1|0|False|1|1
39235|1-[3-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1|26|354.45000000000005|2.4511000000000003|53.010000000000005|5|1|0.3809523809523809|7|3|2|26|2|0.774306937760761|0.7750993743993353|2.343727021921479|-1.311221057896576|1|0|False|1|1
39236|3-chloro-1-(3-chlorophenyl)pyrrole-2,5-dione|O=C1C=C(Cl)C(=O)N1c1cccc(Cl)c1|15|242.061|2.3359000000000005|37.38|2|0|0.0|1|2|1|15|0|0.7084747433099915|0.2008851987678487|2.386712480905232|-1.1117232110679265|1|0|False|1|1
39237|2-phenyl-1,3-thiazolidine-4-carboxylic acid|O=C(O)C1CSC(c2ccccc2)N1|14|209.27000000000007|1.4748|49.33|3|2|0.3|2|2|1|14|4|0.7741754944394756|0.3271871671848442|2.951839246073209|-0.0634766845519999|1|0|False|1|1
39238|1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea|Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1|20|268.36|4.051820000000003|41.13|1|2|0.2352941176470588|3|2|2|20|0|0.8658794974779269|0.3541205579146716|1.756625960226602|-1.51612355605644|1|0|False|1|1
39245|[3,3-bis[4-(2-chloroethoxy)phenyl]-3-hydroxy-2-methylpropyl]-dimethylazanium;chloride|CC(C[NH+](C)C)C(O)(c1ccc(OCCCl)cc1)c1ccc(OCCCl)cc1|28|427.39200000000017|2.9383000000000017|43.13000000000001|3|2|0.4545454545454545|11|2|2|28|2|0.5423660558080307|0.4879141048324191|3.5886851717950394|-0.210597291098725|1|0|False|1|1
39246|1,1-bis[4-(2-chloroethoxy)phenyl]-3-(dimethylamino)-2-methylpropan-1-ol|CC(CN(C)C)C(O)(c1ccc(OCCCl)cc1)c1ccc(OCCCl)cc1|28|426.3840000000001|4.355400000000004|41.93000000000001|4|1|0.4545454545454545|11|2|2|28|2|0.5426851002844195|0.5582681705475349|2.976473929191489|-0.452916724389832|1|0|False|1|1
39248|3-(dimethylamino)-1,1-bis[4-[2-(dimethylamino)ethoxy]phenyl]-2-methylpropan-1-ol|CC(CN(C)C)C(O)(c1ccc(OCCN(C)C)cc1)c1ccc(OCCN(C)C)cc1|32|443.6320000000002|3.001000000000001|48.41|6|1|0.5384615384615384|13|2|2|32|2|0.5136515651830122|0.5602437859015829|2.9348396384901214|-0.4519688661331063|1|0|False|1|1
39249|2-[4-[(2,4-dichlorophenyl)-hydroxymethyl]phenoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOc1ccc(C(O)c2ccc(Cl)cc2Cl)cc1|24|369.3120000000001|3.378600000000003|33.900000000000006|2|2|0.3684210526315789|8|2|2|24|2|0.7482011969830228|0.4686935118779271|3.5051834064822813|-0.4905979841176624|1|0|False|1|1
39250|(2,4-dichlorophenyl)-[4-[2-(diethylamino)ethoxy]phenyl]methanol|CCN(CC)CCOc1ccc(C(O)c2ccc(Cl)cc2Cl)cc1|24|368.3040000000001|4.795700000000005|32.7|3|1|0.3684210526315789|8|2|2|24|2|0.7268786469693741|0.5633701178392272|2.5048979874237283|-1.015987764608079|1|0|False|1|1
39251|2-[4-[(2,4-dichlorophenyl)-(phenylcarbamoyloxy)methyl]phenoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOc1ccc(C(OC(=O)Nc2ccccc2)c2ccc(Cl)cc2Cl)cc1|33|488.4350000000002|5.635000000000006|52.0|3|2|0.2692307692307692|10|3|3|33|2|0.3888041505748908|0.5932884137452187|3.4322693209001294|-0.8249717806669818|0|0|False|1|1
39253|1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene|Clc1cc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl|20|429.77200000000016|8.580799999999998|0.0|0|0|0.0|1|2|2|20|0|0.3143277454606898|0.2806248553675476|2.570896473241476|-0.280400593234565|0|0|False|1|1
39254|2-hydroxy-5-[[4-[(3-methylpyridin-2-yl)sulfamoyl]phenyl]diazenyl]benzoic acid|Cc1cccnc1NS(=O)(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1|29|412.4270000000001|4.010020000000002|141.31|7|3|0.0526315789473684|6|3|3|29|0|0.5223481881005354|0.6364452713876846|2.493629024085328|-1.074991709970814|1|0|True|1|1
39255|2-(3-methoxy-2-oxo-3-phenylindol-1-yl)ethyl-methylazanium;chloride|C[NH2+]CCN1C(=O)C(OC)(c2ccccc2)c2ccccc21|22|297.37800000000004|1.116400000000002|46.150000000000006|2|1|0.2777777777777778|5|3|2|22|2|0.8986702554971907|0.4655876143388041|3.591760494040182|-0.0323471951857408|1|0|False|1|1
39256|3-methoxy-1-[2-(methylamino)ethyl]-3-phenylindol-2-one|CNCCN1C(=O)C(OC)(c2ccccc2)c2ccccc21|22|296.37|2.1426|41.57000000000001|3|1|0.2777777777777778|5|3|2|22|2|0.9189338788730288|0.5653293967658908|2.8878242303039183|-0.0310775547106044|1|0|False|1|1
39257|ethyl-[2-(3-methoxy-2-oxo-3-phenylindol-1-yl)ethyl]azanium;chloride|CC[NH2+]CCN1C(=O)C(OC)(c2ccccc2)c2ccccc21|23|311.40500000000003|1.5065000000000015|46.150000000000006|2|1|0.3157894736842105|6|3|2|23|2|0.8220634510533746|0.4803674490523086|3.662107179557528|-0.0386256075491869|1|0|False|1|1
39258|1-[2-(ethylamino)ethyl]-3-methoxy-3-phenylindol-2-one|CCNCCN1C(=O)C(OC)(c2ccccc2)c2ccccc21|23|310.39700000000005|2.532700000000001|41.57000000000001|3|1|0.3157894736842105|6|3|2|23|2|0.833766206144596|0.5815296230533764|2.880825361375709|-0.2518456249331434|1|0|False|1|1
39259|3-(3-methoxy-2-oxo-3-phenylindol-1-yl)propyl-methylazanium;chloride|C[NH2+]CCCN1C(=O)C(OC)(c2ccccc2)c2ccccc21|23|311.40500000000003|1.5065000000000015|46.150000000000006|2|1|0.3157894736842105|6|3|2|23|2|0.8220634510533746|0.4803674490523086|3.5771862005365502|-0.0834372282845347|1|0|False|1|1
39260|3-methoxy-1-[3-(methylamino)propyl]-3-phenylindol-2-one|CNCCCN1C(=O)C(OC)(c2ccccc2)c2ccccc21|23|310.39700000000005|2.532700000000001|41.57000000000001|3|1|0.3157894736842105|6|3|2|23|2|0.833766206144596|0.5815296230533764|2.8636729138232635|-0.0563594340662304|1|0|False|1|1
39261|ethyl-[3-(3-methoxy-2-oxo-3-phenylindol-1-yl)propyl]azanium;chloride|CC[NH2+]CCCN1C(=O)C(OC)(c2ccccc2)c2ccccc21|24|325.4320000000001|1.8966000000000007|46.150000000000006|2|1|0.35|7|3|2|24|2|0.7904517938490528|0.4897515898166633|3.6479158080197447|-0.0873252887537207|1|0|False|1|1
39262|1-[3-(ethylamino)propyl]-3-methoxy-3-phenylindol-2-one|CCNCCCN1C(=O)C(OC)(c2ccccc2)c2ccccc21|24|324.4240000000001|2.9228000000000005|41.57000000000001|3|1|0.35|7|3|2|24|2|0.796359191931103|0.5909928814859879|2.8647291859461657|-0.2167728941423291|1|0|False|1|1
39263|2-(3-ethoxy-2-oxo-3-phenylindol-1-yl)ethyl-methylazanium;chloride|CCOC1(c2ccccc2)C(=O)N(CC[NH2+]C)c2ccccc21|23|311.405|1.5065|46.15|2|1|0.3157894736842105|6|3|2|23|2|0.8787795676995134|0.4803674490523086|3.622868018718368|-0.1365483191293608|1|0|False|1|1
39264|3-ethoxy-1-[2-(methylamino)ethyl]-3-phenylindol-2-one|CCOC1(c2ccccc2)C(=O)N(CCNC)c2ccccc21|23|310.397|2.532700000000001|41.57|3|1|0.3157894736842105|6|3|2|23|2|0.8912897237547169|0.5815296230533764|2.950928857879207|-0.1353338804140129|1|0|False|1|1
39265|2-(3-ethoxy-2-oxo-3-phenylindol-1-yl)ethyl-ethylazanium;chloride|CC[NH2+]CCN1C(=O)C(OCC)(c2ccccc2)c2ccccc21|24|325.4320000000001|1.8966000000000007|46.150000000000006|2|1|0.35|7|3|2|24|2|0.7904517938490528|0.4897515898166633|3.6916114601936574|-0.1308588058323041|1|0|False|1|1
39266|3-ethoxy-1-[2-(ethylamino)ethyl]-3-phenylindol-2-one|CCNCCN1C(=O)C(OCC)(c2ccccc2)c2ccccc21|24|324.42400000000004|2.9228000000000014|41.57000000000001|3|1|0.35|7|3|2|24|2|0.796359191931103|0.5909928814859879|2.944298416715398|-0.3351946558252625|1|0|False|1|1
39267|3-(3-ethoxy-2-oxo-3-phenylindol-1-yl)propyl-ethylazanium;chloride|CC[NH2+]CCCN1C(=O)C(OCC)(c2ccccc2)c2ccccc21|25|339.45900000000006|2.286700000000001|46.150000000000006|2|1|0.3809523809523809|8|3|2|25|2|0.7502322685393814|0.4829267534259637|3.679498537865231|-0.1739211718573319|1|0|False|1|1
39268|3-ethoxy-1-[3-(ethylamino)propyl]-3-phenylindol-2-one|CCNCCCN1C(=O)C(OCC)(c2ccccc2)c2ccccc21|25|338.4510000000001|3.3129000000000017|41.57000000000001|3|1|0.3809523809523809|8|3|2|25|2|0.750958385401168|0.5809758325502236|2.9289446917113864|-0.298190873030396|1|0|False|1|1
39270|3-methoxy-3-phenyl-1-(3-piperidin-1-ylpropyl)indol-2-one|COC1(c2ccccc2)C(=O)N(CCCN2CCCCC2)c2ccccc21|27|364.4890000000001|3.7992000000000026|32.78|3|0|0.4347826086956521|6|4|2|27|2|0.781580661353403|0.4879713943688131|2.8222948555421894|-0.4417555103844592|1|0|False|1|1
39272|3-methoxy-1-(3-morpholin-4-ylpropyl)-3-phenylindol-2-one|COC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)c2ccccc21|27|366.46100000000007|2.645500000000001|42.010000000000005|4|0|0.4090909090909091|6|4|2|27|2|0.7882619635695983|0.6002395724839744|2.879689792251052|-0.6149438494835296|1|0|False|1|1
39273|2-(3-ethoxy-2-oxo-3-phenylindol-1-yl)ethyl-dimethylazanium;chloride|CCOC1(c2ccccc2)C(=O)N(CC[NH+](C)C)c2ccccc21|24|325.432|1.4578000000000002|33.98|2|1|0.35|6|3|2|24|2|0.8723697598373079|0.4501334196705662|3.7172833862215935|-0.0555811677229291|1|0|False|1|1
39274|1-[2-(dimethylamino)ethyl]-3-ethoxy-3-phenylindol-2-one|CCOC1(c2ccccc2)C(=O)N(CCN(C)C)c2ccccc21|24|324.424|2.874900000000001|32.78|3|0|0.35|6|3|2|24|2|0.8189866114227887|0.4673422535794163|2.9137035219682|-0.3968207926010123|1|0|False|1|1
39276|1-[2-(diethylamino)ethyl]-3-ethoxy-3-phenylindol-2-one|CCOC1(c2ccccc2)C(=O)N(CCN(CC)CC)c2ccccc21|26|352.47800000000007|3.655100000000002|32.78|3|0|0.4090909090909091|8|3|2|26|2|0.7268571112669574|0.4655386172978907|2.9616040780545365|-0.5274007698086652|1|0|False|1|1
39278|3-ethoxy-3-phenyl-1-(2-piperidin-1-ylethyl)indol-2-one|CCOC1(c2ccccc2)C(=O)N(CCN2CCCCC2)c2ccccc21|27|364.4890000000001|3.7992000000000026|32.78|3|0|0.4347826086956521|6|4|2|27|2|0.781580661353403|0.4879713943688131|2.8871526939063585|-0.5020227992874591|1|0|False|1|1
39280|1-[3-(dimethylamino)propyl]-3-ethoxy-3-phenylindol-2-one|CCOC1(c2ccccc2)C(=O)N(CCCN(C)C)c2ccccc21|25|338.451|3.2650000000000023|32.78|3|0|0.3809523809523809|7|3|2|25|2|0.7767144015915224|0.4742453539498609|2.9068329636507144|-0.4404262156355718|1|0|False|1|1
39282|1-[3-(diethylamino)propyl]-3-ethoxy-3-phenylindol-2-one|CCOC1(c2ccccc2)C(=O)N(CCCN(CC)CC)c2ccccc21|27|366.50500000000005|4.045200000000003|32.78|3|0|0.4347826086956521|9|3|2|27|2|0.6712601794640759|0.4195464111895057|2.957621240549587|-0.6015928244553073|1|0|False|1|1
39284|3-ethoxy-3-phenyl-1-(3-piperidin-1-ylpropyl)indol-2-one|CCOC1(c2ccccc2)C(=O)N(CCCN2CCCCC2)c2ccccc21|28|378.5160000000001|4.189300000000004|32.78|3|0|0.4583333333333333|7|4|2|28|2|0.7242257075983054|0.493184893966296|2.887881534906599|-0.5127275652239071|1|0|False|1|1
39285|dimethyl-[2-(2-oxo-3-phenyl-3H-indol-1-yl)ethyl]azanium;chloride|C[NH+](C)CCN1C(=O)C(c2ccccc2)c2ccccc21|21|281.3790000000001|1.3096000000000014|24.75|1|1|0.2777777777777778|4|3|2|21|2|0.8977979198785871|0.3209052218108767|3.411322845197682|-0.2733414978249714|1|0|False|1|1
39286|1-[2-(dimethylamino)ethyl]-3-phenyl-3H-indol-2-one|CN(C)CCN1C(=O)C(c2ccccc2)c2ccccc21|21|280.37100000000004|2.726700000000001|23.55|2|0|0.2777777777777778|4|3|2|21|2|0.8594893356032786|0.3256252091158414|2.500598999043836|-0.6633296405427807|1|0|False|1|1
39287|diethyl-[2-(2-oxo-3-phenyl-3H-indol-1-yl)ethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCN1C(=O)C(c2ccccc2)c2ccccc21|23|309.43300000000005|2.089800000000001|24.75|1|1|0.35|6|3|2|23|2|0.8681833314003709|0.3465482698817157|3.565513473263822|-0.3043878314193217|1|0|False|1|1
39288|1-[2-(diethylamino)ethyl]-3-phenyl-3H-indol-2-one|CCN(CC)CCN1C(=O)C(c2ccccc2)c2ccccc21|23|308.42500000000007|3.5069000000000026|23.55|2|0|0.35|6|3|2|23|2|0.8151397462065251|0.3486702386795933|2.575060326410675|-0.7954519184149739|1|0|False|1|1
39289|3-phenyl-1-(2-piperidin-1-ium-1-ylethyl)-3H-indol-2-one;chloride|O=C1C(c2ccccc2)c2ccccc2N1CC[NH+]1CCCCC1|24|321.4440000000002|2.2339|24.750000000000004|1|1|0.3809523809523809|4|4|2|24|2|0.917651592063074|0.3402166760525394|3.750125040673192|-0.2913896528249874|1|0|False|1|1
39290|3-phenyl-1-(2-piperidin-1-ylethyl)-3H-indol-2-one|O=C1C(c2ccccc2)c2ccccc2N1CCN1CCCCC1|24|320.4360000000001|3.6510000000000025|23.550000000000004|2|0|0.3809523809523809|4|4|2|24|2|0.858313135863168|0.3418169647387991|2.509020165266908|-0.7504623476989876|1|0|False|1|1
39292|1-[3-(dimethylamino)propyl]-3-phenyl-3H-indol-2-one|CN(C)CCCN1C(=O)C(c2ccccc2)c2ccccc21|22|294.3980000000001|3.1168000000000013|23.55|2|0|0.3157894736842105|5|3|2|22|2|0.8456822763021248|0.3398799052990068|2.503769285248973|-0.7007672190846997|1|0|False|1|1
39294|1-[3-(diethylamino)propyl]-3-phenyl-3H-indol-2-one|CCN(CC)CCCN1C(=O)C(c2ccccc2)c2ccccc21|24|322.45200000000006|3.897000000000003|23.55|2|0|0.3809523809523809|7|3|2|24|2|0.7717514589164846|0.3535494849876363|2.579275674240481|-0.8677491820338502|1|0|False|1|1
39295|3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-3H-indol-2-one;chloride|O=C1C(c2ccccc2)c2ccccc2N1CCC[NH+]1CCCCC1|25|335.4710000000001|2.624000000000001|24.750000000000004|1|1|0.4090909090909091|5|4|2|25|2|0.8925713240149642|0.3552601208873848|3.7367607520024464|-0.3280307849703079|1|0|False|1|1
39296|3-phenyl-1-(3-piperidin-1-ylpropyl)-3H-indol-2-one|O=C1C(c2ccccc2)c2ccccc2N1CCCN1CCCCC1|25|334.46300000000014|4.041100000000003|23.550000000000004|2|0|0.4090909090909091|5|4|2|25|2|0.8237084978881157|0.3557058868374153|2.5174740576157504|-0.7525141036113479|1|0|False|1|1
39297|1-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-3H-indol-2-one;chloride|O=C1C(c2ccccc2)c2ccccc2N1CCC[NH+]1CCOCC1|25|337.4430000000001|1.4702999999999995|33.980000000000004|2|1|0.3809523809523809|5|4|2|25|2|0.8965119856535945|0.4518341726596872|3.78132478526648|-0.453628176859784|1|0|False|1|1
39298|1-(3-morpholin-4-ylpropyl)-3-phenyl-3H-indol-2-one|O=C1C(c2ccccc2)c2ccccc2N1CCCN1CCOCC1|25|336.4350000000001|2.8874000000000013|32.78|3|0|0.3809523809523809|5|4|2|25|2|0.8416088806680256|0.4690596021844287|2.5787470305887243|-0.939557509838344|1|0|False|1|1
39299|2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]acetic acid|Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1|18|263.724|3.374640000000001|42.23|2|1|0.2142857142857142|3|2|2|18|0|0.9224833334735172|0.4184850646253144|1.9811124432603613|-1.4482098413482891|1|0|True|1|1
39300|1-(4,7-dimethoxy-2,3-dimethyl-1-benzofuran-6-yl)decan-1-one|CCCCCCCCCC(=O)c1cc(OC)c2c(C)c(C)oc2c1OC|26|360.49400000000014|6.390240000000007|48.67|4|0|0.5909090909090909|11|2|2|26|0|0.3439520246044107|0.4619637228647395|2.464354489463661|0.4207203014948807|0|0|False|1|1
39302|2-(4-phenylbenzoyl)benzoic acid|O=C(O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1|23|302.329|4.282800000000003|54.37|2|1|0.0|4|3|3|23|0|0.7316821343628731|0.5403272715873365|1.542370542204603|-0.3750498670301216|1|0|False|1|1
39305|acridine-3,6,9-triamine|Nc1ccc2c(N)c3ccc(N)cc3nc2c1|17|224.267|2.1346|90.95|4|3|0.0|0|3|3|17|0|0.4027244238211394|0.5182081962231999|2.232810812609788|-0.3167799956921528|0|0|True|1|1
39306|1-bromo-4-[(dimethylamino)methyl]-3-methoxyfluoren-9-one|COc1cc(Br)c2c(c1CN(C)C)-c1ccccc1C2=O|21|346.22400000000005|3.7307000000000015|29.54|3|0|0.2352941176470588|3|3|2|21|0|0.7238036677697635|0.4291076248135881|2.3627712066390654|-0.0357442432497857|1|0|False|1|1
39307|1-bromo-4-(diethylaminomethyl)-3-methoxyfluoren-9-one|CCN(CC)Cc1c(OC)cc(Br)c2c1-c1ccccc1C2=O|23|374.2780000000001|4.510900000000004|29.54|3|0|0.3157894736842105|5|3|2|23|0|0.6581992091532618|0.4760893867461752|2.4036604460507576|-0.2821279772702825|1|0|False|1|1
39308|2-[(dimethylamino)methyl]-3-methoxyfluoren-9-one|COc1cc2c(cc1CN(C)C)C(=O)c1ccccc1-2|20|267.328|2.9682000000000013|29.54|3|0|0.2352941176470588|3|3|2|20|0|0.7303934832328984|0.393946246524037|2.036093267918909|-0.1044117726916449|1|0|False|1|1
39309|2-(diethylaminomethyl)-3-methoxyfluoren-9-one|CCN(CC)Cc1cc2c(cc1OC)-c1ccccc1C2=O|22|295.38200000000006|3.748400000000003|29.54|3|0|0.3157894736842105|5|3|2|22|0|0.7177441858232279|0.4405937690605372|2.1001960619013964|-0.3015193283839955|1|0|False|1|1
39310|3-methoxy-2-(piperidin-1-ylmethyl)fluoren-9-one|COc1cc2c(cc1CN1CCCCC1)C(=O)c1ccccc1-2|23|307.3929999999999|3.8925000000000014|29.54|3|0|0.35|3|4|2|23|0|0.7349361638508|0.4132547589337687|2.003847006039276|-0.3265904943493477|1|0|False|1|1
39311|3-methoxy-2-(morpholin-4-ylmethyl)fluoren-9-one|COc1cc2c(cc1CN1CCOCC1)C(=O)c1ccccc1-2|23|309.36499999999995|2.738800000000001|38.77|4|0|0.3157894736842105|3|4|2|23|0|0.7455661717595079|0.5110742530860257|2.071521632904947|-0.5298985445960824|1|0|False|1|1
39312|(3-hydroxy-9-oxofluoren-2-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1cc2c(cc1O)-c1ccccc1C2=O|19|254.309|1.2481000000000009|41.74|2|2|0.1875|2|3|2|19|0|0.7224278770163866|0.3769637620736467|3.131675358618857|0.663535601082779|1|0|True|1|1
39313|2-[(dimethylamino)methyl]-3-hydroxyfluoren-9-one|CN(C)Cc1cc2c(cc1O)-c1ccccc1C2=O|19|253.301|2.6652000000000013|40.54|3|1|0.1875|2|3|2|19|0|0.7629839842683231|0.4623539111000041|2.146244589388086|0.2406034691371999|1|0|True|1|1
39314|diethyl-[(3-hydroxy-9-oxofluoren-2-yl)methyl]azanium;chloride|CC[NH+](CC)Cc1cc2c(cc1O)-c1ccccc1C2=O|21|282.36300000000006|2.0283|41.74|2|2|0.2777777777777778|4|3|2|21|0|0.7686042977453909|0.4488379587772108|3.2763995526355583|0.5575124007227524|1|0|True|1|1
39315|2-(diethylaminomethyl)-3-hydroxyfluoren-9-one|CCN(CC)Cc1cc2c(cc1O)-c1ccccc1C2=O|21|281.355|3.445400000000002|40.54|3|1|0.2777777777777778|4|3|2|21|0|0.7960285577484149|0.5458126374264509|2.1960193701062245|0.0012512449043713|1|0|True|1|1
39316|3-hydroxy-2-(piperidin-1-ylmethyl)fluoren-9-one|O=C1c2ccccc2-c2cc(O)c(CN3CCCCC3)cc21|22|293.366|3.589500000000003|40.54|3|1|0.3157894736842105|2|4|2|22|0|0.7847051267032481|0.4859481582630158|2.0805731168021424|-0.0995979755474772|1|0|True|1|1
39317|3-hydroxy-2-(morpholin-4-ylmethyl)fluoren-9-one|O=C1c2ccccc2-c2cc(O)c(CN3CCOCC3)cc21|22|295.338|2.4358000000000004|49.77|4|1|0.2777777777777778|2|4|2|22|0|0.7886900509554942|0.5908518422118825|2.151419991802141|-0.3121473008054272|1|0|True|1|1
39318|1-(3-methoxydibenzofuran-4-yl)-N,N-dimethylmethanamine|COc1ccc2c(oc3ccccc32)c1CN(C)C|19|255.317|3.656200000000003|25.61|3|0|0.25|3|3|3|19|0|0.7139670287764142|0.4151944652689585|2.0503771486527214|-0.0158172157145473|1|0|False|1|1
39319|N-ethyl-N-[(3-methoxydibenzofuran-4-yl)methyl]ethanamine|CCN(CC)Cc1c(OC)ccc2c1oc1ccccc12|21|283.37100000000004|4.436400000000004|25.61|3|0|0.3333333333333333|5|3|3|21|0|0.6921195864998048|0.4632678270828781|2.1144874665860147|-0.287563879407019|1|0|False|1|1
39320|1-[(3-methoxydibenzofuran-4-yl)methyl]piperidine|COc1ccc2c(oc3ccccc32)c1CN1CCCCC1|22|295.38200000000006|4.580500000000004|25.61|3|0|0.3684210526315789|3|4|3|22|0|0.7069657339930363|0.4344518305623465|2.0285342447607206|-0.3689445486642953|1|0|False|1|1
39321|4-[(3-methoxydibenzofuran-4-yl)methyl]morpholine|COc1ccc2c(oc3ccccc32)c1CN1CCOCC1|22|297.35400000000004|3.426800000000002|34.84|4|0|0.3333333333333333|3|4|3|22|0|0.7416777450056745|0.5425160981563428|2.098291167837644|-0.5966100873116089|1|0|False|1|1
39322|1-[(3-methoxydibenzofuran-4-yl)methyl]pyrrolidine|COc1ccc2c(oc3ccccc32)c1CN1CCCC1|21|281.355|4.190400000000003|25.61|3|0|0.3333333333333333|3|4|3|21|0|0.7195514135832349|0.427731127343016|2.017025506288249|-0.3699452661721666|1|0|False|1|1
39323|N-(2,2,2-trichloro-1-hydroxyethyl)benzamide|O=C(NC(O)C(Cl)(Cl)Cl)c1ccccc1|15|268.52700000000004|2.1049999999999995|49.33|2|2|0.2222222222222222|2|1|1|15|2|0.6373942814880141|0.2869035793193211|2.5478577281848143|-0.5941821338307334|1|0|False|1|1
39324|1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride|COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC|25|345.43900000000014|2.584220000000001|59.95|5|2|0.4|10|2|2|25|2|0.6483269657629404|0.6141902840923825|2.36992982172222|-0.5778436728066225|1|0|False|1|1
39325|2-(3-benzoylphenyl)propanenitrile|CC(C#N)c1cccc(C(=O)c2ccccc2)c1|18|235.286|3.5446800000000023|40.86|2|0|0.125|3|2|2|18|2|0.7632533462852925|0.3378963574147933|2.3691157819791453|-0.4262682315157554|1|0|False|1|1
39326|2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene|O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1|21|317.65|5.059300000000002|52.370000000000005|3|0|0.0769230769230769|3|2|2|21|0|0.5870403176995606|0.4826767021450981|1.8834363329827752|-1.5545324851416051|0|0|False|1|1
39327|2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene|CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]|24|361.703|5.458000000000003|61.6|4|0|0.2|5|2|2|24|0|0.523882483430846|0.6530279453507599|2.092324401623154|-1.623333638074688|0|0|False|1|1
39328|(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-propan-2-ylazanium;chloride|CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12|21|288.411|3.064300000000001|29.46|2|1|0.4444444444444444|6|2|2|21|2|0.8278660304221281|0.4272926943642778|2.909301333261343|-0.0621388750446366|1|0|False|1|1
39360|2-(4-cyclohexylphenoxy)-N-[2-(diethylamino)ethyl]acetamide|CCN(CC)CCNC(=O)COc1ccc(C2CCCCC2)cc1|24|332.48800000000017|3.571100000000002|41.57000000000001|3|1|0.65|9|2|1|24|0|0.7514814016293603|0.3640190466440562|1.9926267839231289|-1.2853878476258462|1|0|False|1|1
39364|2,6-ditert-butyl-1,2,3,4-tetrahydronaphthalene|CC(C)(C)c1ccc2c(c1)CCC(C(C)(C)C)C2|18|244.422|5.135100000000005|0.0|0|0|0.6666666666666666|0|2|1|18|2|0.5928783483991968|0.1688314454138336|2.5980213815266584|-0.3690832919742722|0|0|False|1|1
39370|6-(4-methylpiperazin-1-yl)-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine|CN1CCN(C2Cc3cccnc3Sc3ccccc32)CC1|22|311.4540000000001|3.0774000000000017|19.37|4|0|0.3888888888888889|1|4|2|22|2|0.8055920957600136|0.3767752773928386|2.9267267831357007|-0.5668463966105862|1|0|False|1|1
39373|6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine|CN1CCN(C2=Cc3cccnc3Sc3ccccc32)CC1|22|309.4380000000001|3.2917000000000023|19.37|4|0|0.2777777777777778|1|4|2|22|0|0.804545214503877|0.3764966595636326|2.648202883813976|-0.7408502448087319|1|0|False|1|1
39374|3-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)propanoic acid|O=C(O)CCc1ccc2c(c1)Cc1ccccc1CS2|20|284.38|3.900300000000003|37.3|2|1|0.2352941176470588|3|3|2|20|0|0.9284627605527428|0.4155242223152085|2.2903330367707486|0.09024043969548|1|0|False|1|1
39375|2-[5-chloro-10-(hydroxymethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl-diethylazanium;methanesulfonate|CC[NH+](CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2|26|388.944|3.2383000000000024|42.49|4|2|0.35|6|4|3|26|0|0.5325496300920499|0.8177106908409466|3.768104749338921|-0.7905141598043616|1|0|False|1|1
39377|3,7-ditert-butylnaphthalene-2-sulfonic acid|CC(C)(C)c1ccc2cc(C(C)(C)C)c(S(=O)(=O)O)cc2c1|22|320.454|4.681500000000004|54.370000000000005|2|1|0.4444444444444444|1|2|2|22|0|0.7760743958451592|0.4098322957672334|2.403017284312263|-0.3944759158219091|1|0|False|1|1
39379|1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butan-1-one;chloride|CC(C)(C)c1ccc(C(=O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1|35|470.6770000000001|5.178000000000005|41.74|2|2|0.40625|8|4|3|35|0|0.4457005365134581|0.576225590376767|3.198646370481635|-0.2969635660530515|0|0|False|1|1
39380|1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one|CC(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1|35|469.6690000000001|6.595100000000008|40.540000000000006|3|1|0.40625|8|4|3|35|0|0.378157836732123|0.686977971654156|2.3449492935585585|-0.6663176765358513|0|0|False|1|1
39382|2-phenyl-1,3-benzothiazol-5-amine|Nc1ccc2sc(-c3ccccc3)nc2c1|16|226.30400000000003|3.545500000000001|38.91|3|1|0.0|1|3|3|16|0|0.6444004745432785|0.4579049651990781|1.814524252762407|-1.8573642940768624|1|0|False|1|1
39385|1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one|CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1|20|293.754|3.1243000000000016|57.010000000000005|5|0|0.3571428571428571|4|2|2|20|2|0.8688480832044114|0.6058350734262523|2.911781663513594|-0.8174833520502899|1|0|False|1|1
39387|magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;sulfate|[O-][n+]1ccccc1SSc1cccc[n+]1[O-]|16|252.32|1.7527999999999997|53.88|4|0|0.0|3|2|2|16|0|0.4742528318025517|0.5152293136535999|3.4708762345456563|-0.0345531982697124|1|0|False|1|1
39392|2-[4-[2-oxo-5-(prop-2-ynoxymethyl)-1,3-oxazolidin-3-yl]phenyl]acetic acid|C#CCOCC1CN(c2ccc(CC(=O)O)cc2)C(=O)O1|21|289.28700000000003|1.2887000000000002|76.07000000000001|4|1|0.3333333333333333|6|2|1|21|2|0.6305599278977411|0.5122452214756584|2.907450472316325|-0.9203085626069047|1|0|False|1|1
39393|N-benzyl-5-oxo-4-phenyloxolane-2-carboxamide|O=C(NCc1ccccc1)C1CC(c2ccccc2)C(=O)O1|22|295.3380000000001|2.4021|55.400000000000006|3|1|0.2222222222222222|4|3|2|22|4|0.8812622971425105|0.5937408235209712|2.795581152183212|-0.1499772205227727|1|0|False|1|1
39399|5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-ol;dihydrochloride|CN1CCN(C2Cc3ccccc3Sc3ccc(O)cc32)CC1|23|326.46500000000015|3.3880000000000017|26.71|4|1|0.3684210526315789|1|4|2|23|2|0.8689175208396983|0.490632691373312|2.851694738267474|-0.0791139978306043|1|0|True|1|1
39400|5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-ol|CN1CCN(C2Cc3ccccc3Sc3ccc(O)cc32)CC1|23|326.46500000000015|3.3880000000000017|26.71|4|1|0.3684210526315789|1|4|2|23|2|0.8689175208396983|0.490632691373312|2.851694738267474|-0.0791139978306043|1|0|True|1|1
39401|3-(2-chlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide|O=C(C=Cc1ccccc1Cl)NCCO|15|225.675|1.4617|49.33|2|2|0.1818181818181818|4|1|1|15|0|0.7627115599951404|0.3088846545200105|1.947103448474248|-0.8615472416548534|1|0|False|1|1
39402|3-(3-chlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide|O=C(C=Cc1cccc(Cl)c1)NCCO|15|225.675|1.4616999999999996|49.33|2|2|0.1818181818181818|4|1|1|15|0|0.7627115599951404|0.3088846545200105|1.942237514408312|-0.6628777005703932|1|0|False|1|1
39403|N-(2-hydroxyethyl)-3-(2-methoxyphenyl)prop-2-enamide|COc1ccccc1C=CC(=O)NCCO|16|221.256|0.8168999999999997|58.56|3|2|0.25|5|1|1|16|0|0.7235343892256666|0.3961847999953155|1.8893977061175635|-0.2954561591949562|1|0|False|1|1
39404|N-(2-hydroxyethyl)-3-(3-nitrophenyl)prop-2-enamide|O=C(C=Cc1cccc([N+](=O)[O-])c1)NCCO|17|236.227|0.7164999999999999|92.47|4|2|0.1818181818181818|5|1|1|17|0|0.4472100304060541|0.4734731519430014|2.065272473820915|-0.8962423170235235|1|0|False|1|1
39405|3-(3-bromophenyl)-N-(2-hydroxyethyl)prop-2-enamide|O=C(C=Cc1cccc(Br)c1)NCCO|15|270.126|1.5708|49.33|2|2|0.1818181818181818|4|1|1|15|0|0.8158160267192587|0.3244599972403569|2.015829822100619|-0.4643785900636599|1|0|False|1|1
39407|3-(4-fluorophenyl)-N-(2-hydroxyethyl)prop-2-enamide|O=C(C=Cc1ccc(F)cc1)NCCO|15|209.22|0.9473999999999998|49.33|2|2|0.1818181818181818|4|1|1|15|0|0.7251445823469299|0.3006101279604269|1.8525539979247967|-0.6047297542046866|1|0|False|1|1
39410|3-(2,4-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide|O=C(C=Cc1ccc(Cl)cc1Cl)NCCO|16|260.11999999999995|2.1151000000000004|49.33|2|2|0.1818181818181818|4|1|1|16|0|0.8144344920033328|0.3239061076109981|2.0619638599637167|-0.9207019654776124|1|0|False|1|1
39411|3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide|O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCO|16|260.11999999999995|2.1151000000000004|49.33|2|2|0.1818181818181818|4|1|1|16|0|0.8144344920033328|0.3239061076109981|1.9972519718518296|-0.6359685862981437|1|0|False|1|1
39413|3-(4-chlorophenyl)-N-(3-hydroxypropyl)prop-2-enamide|O=C(C=Cc1ccc(Cl)cc1)NCCCO|16|239.702|1.8518|49.33|2|2|0.25|5|1|1|16|0|0.608715013240672|0.3235538162847327|1.8557761676560247|-0.3937024665177688|1|0|False|1|1
39414|3-(3-chlorophenyl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide|CN(CCO)C(=O)C=Cc1cccc(Cl)c1|16|239.702|1.8039|40.54|2|1|0.25|4|1|1|16|0|0.8144662167871455|0.2960869319871647|2.123566657166513|-0.9764054225339|1|0|False|1|1
39416|3-(3-chlorophenyl)-N-cyclohexyl-N-(2-hydroxyethyl)prop-2-enamide|O=C(C=Cc1cccc(Cl)c1)N(CCO)C1CCCCC1|21|307.82100000000014|3.506800000000002|40.540000000000006|2|1|0.4705882352941176|5|2|1|21|0|0.8457544009114086|0.3323806658159573|2.2180474665860164|-1.1431026894665288|1|0|False|1|1
39422|2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethyl-diethylazanium;methanesulfonate|CC[NH+](CC)CCn1nc2c3c(c(C)ccc31)Sc1cc(Cl)ccc1-2|25|372.9450000000001|4.054420000000003|22.26|3|1|0.35|5|4|3|25|0|0.5704835305579614|0.58447943079224|3.721676588289318|-1.0493033770482365|1|0|False|1|1
39423|2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine|CCN(CC)CCn1nc2c3c(c(C)ccc31)Sc1cc(Cl)ccc1-2|25|371.93700000000007|5.471520000000005|21.06|4|0|0.35|5|4|3|25|0|0.4636941738253173|0.561962499935963|2.804612666295819|-1.5365351281538355|0|0|False|1|1
39425|1,2-dimethyl-3,5-diphenylpyrazol-1-ium|Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C|19|249.337|3.183600000000002|8.809999999999999|1|0|0.1176470588235294|2|3|3|19|0|0.6167805960334685|0.2020787265168987|2.363907125342699|-0.2079430427212579|1|0|False|1|1
39426|4-(1,3-dioxoisoindol-2-yl)-N-ethylbutanamide|CCNC(=O)CCCN1C(=O)c2ccccc2C1=O|19|260.293|1.1989|66.48|3|1|0.3571428571428571|5|2|1|19|0|0.8088468826781298|0.4194162481935273|1.8119252860499169|-1.2439623723185158|1|0|False|1|1
39427|4-(1,3-dioxoisoindol-2-yl)-N-propylbutanamide|CCCNC(=O)CCCN1C(=O)c2ccccc2C1=O|20|274.32000000000005|1.589|66.48|3|1|0.4|6|2|1|20|0|0.8010095424837735|0.4328203871116242|1.8019473887980304|-1.2227800122082404|1|0|False|1|1
39437|2-[(2-iodophenyl)methyl]guanidine|NC(N)=NCc1ccccc1I|12|275.093|1.0646|64.4|1|2|0.125|2|1|1|12|0|0.4813860649128975|0.2501728515659905|2.445548554414831|0.1083485057036666|1|0|False|1|1
39439|2-[(4-bromophenyl)methyl]guanidine|NC(N)=NCc1ccc(Br)cc1|12|228.093|1.2225|64.4|1|2|0.125|2|1|1|12|0|0.5900305054848528|0.2384021195172022|2.03143946350574|0.0553510885547|1|0|False|1|1
39441|2-[(3,4-dichlorophenyl)methyl]guanidine|NC(N)=NCc1ccc(Cl)c(Cl)c1|13|218.087|1.7668|64.4|1|2|0.125|2|1|1|13|0|0.5863536146366883|0.2384485855376614|2.11484546429454|-0.4087560102658154|1|0|False|1|1
39445|2-[2-(2-chlorophenoxy)ethyl]guanidine|NC(N)=NCCOc1ccccc1Cl|14|213.668|0.9922|73.63000000000001|2|2|0.2222222222222222|4|1|1|14|0|0.4451686654049979|0.3229451607522253|1.9786758519643275|-0.4577140124862356|1|0|False|1|1
39449|2-[2-(4-chlorophenoxy)ethyl]guanidine|NC(N)=NCCOc1ccc(Cl)cc1|14|213.668|0.9922000000000002|73.63000000000001|2|2|0.2222222222222222|4|1|1|14|0|0.4451686654049979|0.3229451607522253|1.8933835442720213|-0.3604434181926143|1|0|False|1|1
39450|N-ethyl-N-(1H-indol-3-ylmethyl)ethanamine|CCN(CC)Cc1c[nH]c2ccccc12|15|202.301|3.0097000000000014|19.03|1|1|0.3846153846153846|4|2|2|15|0|0.8071328235199274|0.2855986610161383|1.9002966250650992|-0.9637025271475352|1|0|False|1|1
39452|2-[2-(2,6-dimethylphenoxy)ethyl]guanidine|Cc1cccc(C)c1OCCN=C(N)N|15|207.277|0.95564|73.63|2|2|0.3636363636363636|4|1|1|15|0|0.4384391461965086|0.3207660124508653|2.131125989348007|0.0071151781805733|1|0|False|1|1
39455|2-[2-(N,2,6-trimethylanilino)ethyl]guanidine|Cc1cccc(C)c1N(C)CCN=C(N)N|16|220.32|1.0130400000000002|67.64|2|2|0.4166666666666667|4|1|1|16|0|0.5876366902148205|0.3235181315601739|2.4573037526291905|-0.1381109783857125|1|0|False|1|1
39456|9-chloro-10-methylacridin-10-ium|C[n+]1c2ccccc2c(Cl)c2ccccc21|16|228.702|3.470900000000002|3.88|0|0|0.0714285714285714|0|3|3|16|0|0.4098486512308942|0.2569990942481083|2.259506334880104|-0.0651024657426687|1|0|True|1|1
39457|2-ethoxy-2-phenyl-N'-propan-2-ylethanimidamide|CCOC(C(N)=NC(C)C)c1ccccc1|16|220.31600000000003|2.5298000000000007|47.61|2|1|0.4615384615384615|5|1|1|16|2|0.6119923975866096|0.3132841330140788|2.8985900078061526|-0.4672048015649937|1|0|False|1|1
39458|2-[2-(2,6-dimethylphenoxy)propyl]guanidine|Cc1cccc(C)c1OC(C)CN=C(N)N|16|221.304|1.3441399999999997|73.63|2|2|0.4166666666666667|4|1|1|16|2|0.5949832656256893|0.3280732503587282|2.9509896500243986|0.1400382407472376|1|0|False|1|1
39459|2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine|CC(C)c1ccccc1OCCN=C(N)N|16|221.30399999999992|1.4621999999999995|73.63|2|2|0.4166666666666667|5|1|1|16|0|0.448901276659064|0.3370102152081377|2.068720153670009|-0.0466627087415125|1|0|False|1|1
39460|2-(2-naphthalen-1-yloxyethyl)guanidine|NC(N)=NCCOc1cccc2ccccc12|17|229.283|1.4919999999999995|73.63000000000001|2|2|0.1538461538461538|4|2|2|17|0|0.4736717491970387|0.4685665684721746|1.9239877749331795|-0.0282263642347411|1|0|False|1|1
39461|2-(2-naphthalen-2-yloxyethyl)guanidine|NC(N)=NCCOc1ccc2ccccc2c1|17|229.283|1.4919999999999998|73.63000000000001|2|2|0.1538461538461538|4|2|2|17|0|0.4736717491970387|0.4685665684721746|1.9149256085281543|-0.035115666847947|1|0|False|1|1
39462|2-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]guanidine|CC(C)c1cccc(C(C)C)c1OCCN=C(N)N|19|263.38499999999993|2.5855999999999995|73.63|2|2|0.5333333333333333|6|1|1|19|0|0.4704424415316391|0.3616017493651427|2.3961068620765538|0.2594273598124474|1|0|False|1|1
39463|N-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]acetamide|CC(=O)Nc1ccc(C)c(NS(=O)(=O)C(F)(F)F)c1|19|296.27|2.21492|75.27000000000001|3|2|0.3|3|1|1|19|0|0.8976708871441499|0.4198705280396219|2.096175788108505|-1.6178036184144635|1|0|False|1|1
39464|N-methyl-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetamide|CNC(=O)CNC(C)Cc1cccc(C(F)(F)F)c1|19|274.286|1.972|41.13|2|2|0.4615384615384615|5|1|1|19|2|0.8616456069242796|0.3213609053385387|2.520144774624871|-1.2738297440663473|1|0|False|1|1
39465|3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1H-indole|c1ccc2c(c1)CN(CCc1c[nH]c3ccccc13)C2|20|262.35600000000005|3.726200000000002|19.03|1|1|0.2222222222222222|3|4|3|20|0|0.7617900912917965|0.3183856370024152|1.9552904107760547|-0.7258148640933615|1|0|False|1|1
39466|2,2-bis(2-chlorophenoxy)acetic acid|O=C(O)C(Oc1ccccc1Cl)Oc1ccccc1Cl|20|313.136|3.861900000000002|55.760000000000005|3|1|0.0714285714285714|5|2|2|20|0|0.8516449576693899|0.6267266447586917|2.0961361250617667|-0.390196006972335|1|0|False|1|1
39467|4-(dimethylamino)-2,2-diphenylbutanamide|CN(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1|21|282.38700000000006|2.4097|46.33|2|1|0.2777777777777778|6|2|2|21|0|0.8841159792228508|0.4728933612799318|2.1137051588937084|-0.2678221550007285|1|0|False|1|1
39468|5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one|CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O|21|291.391|2.3334|58.56|4|2|0.5882352941176471|5|2|1|21|2|0.8739705938909597|0.5101627616200091|2.752479317346223|-0.3229057826326461|1|0|False|1|1
39470|N,N'-dimethyl-N,N'-diphenylhexane-1,6-diamine|CN(CCCCCCN(C)c1ccccc1)c1ccccc1|22|296.458|4.819600000000005|6.48|2|0|0.4|9|2|2|22|0|0.6121164494877315|0.1928758086065394|1.8296759250145325|-0.6934689685394498|1|0|False|1|1
39472|3-(3-methoxyphenyl)-3-pentyl-1-(2-phenylethyl)azetidine|CCCCCC1(c2cccc(OC)c2)CN(CCc2ccccc2)C1|25|337.507|5.0716000000000045|12.47|2|0|0.4782608695652174|9|3|2|25|0|0.5922549799211392|0.2691405198907993|2.156180082330488|-0.134459088997512|0|0|False|1|1
39473|1-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]pyrrolidine|c1ccc2c(C(CSCCN3CCCC3)CC3CCCO3)cccc2c1|26|369.57400000000007|5.321500000000006|12.47|3|0|0.5652173913043478|8|4|2|26|4|0.5842707274677993|0.3819752281475991|3.1993364338684005|-0.6582114375152537|0|0|False|1|1
39474|4-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholine|c1ccc2c(C(CSCCN3CCOCC3)CC3CCCO3)cccc2c1|27|385.5730000000001|4.557900000000004|21.700000000000003|4|0|0.5652173913043478|8|4|2|27|4|0.6211955758642614|0.5066516695843494|3.2577023999968704|-0.8048995863975775|1|0|False|1|1
39475|N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]acetamide|CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1|27|369.465|2.206899999999999|65.04|5|2|0.3809523809523809|7|3|2|27|2|0.7834176037125898|0.8245253967652951|2.309018381869807|-1.5029361259463248|1|0|False|1|1
39476|N-[3-(trifluoromethyl)phenyl]-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetamide|CC(Cc1cccc(C(F)(F)F)c1)NCC(=O)Nc1cccc(C(F)(F)F)c1|28|404.354|4.883500000000003|41.13|2|2|0.3157894736842105|6|2|2|28|2|0.6739427975054263|0.526145452214976|2.5729873362297937|-1.2680369367235862|1|0|False|1|1
39477|N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetamide|COc1ccccc1N1CCN(CC(O)COc2ccc(NC(C)=O)cc2)CC1|29|399.4910000000001|2.2155|74.27000000000001|6|2|0.4090909090909091|8|3|2|29|2|0.7091182185891447|0.7712103700079777|2.409039910883587|-1.4150008252667063|1|0|False|1|1
39479|2,4,6-triphenyl-1,3,5-tris(prop-2-enyl)-1,3,5,2,4,6-triazatriborinane|C=CCN1B(c2ccccc2)N(CC=C)B(c2ccccc2)N(CC=C)B1c1ccccc1|33|428.99400000000014|2.6502000000000008|9.72|3|0|0.1111111111111111|9|4|3|33|0|0.3829923252759989|0.3620872121511969|3.5323221907953526|-0.1090365153605484|1|0|False|1|1
39492|5-[(4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione|COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1|18|246.222|0.4445999999999999|84.5|4|2|0.0833333333333333|2|2|1|18|0|0.5856100890953041|0.4115645403790348|2.0775609644534523|-0.4382239694731444|1|0|True|1|1
39494|2-(3-phenyl-5H-1,2,4-oxadiazol-4-yl)ethyl-(1-phenylpropan-2-yl)azanium;chloride|CC(Cc1ccccc1)[NH2+]CCN1CON=C1c1ccccc1|23|310.42099999999994|1.8325|41.44|3|1|0.3157894736842105|7|3|2|23|2|0.8475866930890179|0.5741934120462439|3.72242926923256|-0.3631201343290392|1|0|False|1|1
39495|1-phenyl-N-[2-(3-phenyl-5H-1,2,4-oxadiazol-4-yl)ethyl]propan-2-amine|CC(Cc1ccccc1)NCCN1CON=C1c1ccccc1|23|309.41299999999995|2.8587000000000016|36.86|4|1|0.3157894736842105|7|3|2|23|2|0.8542914238611051|0.6548501670922942|2.932221124436179|-0.6650475728603913|1|0|False|1|1
39504|1-[2-(1-hydroxyethyl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol|CC(O)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1|26|356.46600000000007|2.3018|56.17|5|2|0.4285714285714285|7|3|2|26|4|0.797287297926317|0.7954231695679211|2.696191842152425|-1.0457853721324797|1|0|False|1|1
39506|1,2-dibromo-4-(2-bromophenoxy)benzene|Brc1ccc(Oc2ccccc2Br)cc1Br|16|406.899|5.766400000000003|9.23|1|0|0.0|2|2|2|16|0|0.6150979881079821|0.2171086206865881|1.961683859963717|-0.4071736790019875|0|0|False|1|1
39510|4-(5-acetyl-1,3-benzothiazol-2-yl)benzamide|CC(=O)c1ccc2sc(-c3ccc(C(N)=O)cc3)nc2c1|21|296.351|3.264800000000001|73.05000000000001|4|1|0.0625|3|3|3|21|0|0.7538284247230245|0.7542509104894887|1.938171130210528|-1.697119414030976|1|0|False|1|1
39512|1-(4,7-dimethoxy-2,3-dimethyl-1-benzofuran-6-yl)tetradecan-1-one|CCCCCCCCCCCCCC(=O)c1cc(OC)c2c(C)c(C)oc2c1OC|30|416.6020000000002|7.950640000000009|48.67|4|0|0.6538461538461539|15|2|2|30|0|0.2182117469382733|0.4673050456521888|2.508655900870057|0.3646242612955633|0|0|False|1|1
39513|1-(4,7-dimethoxy-2,3-dimethyl-1-benzofuran-6-yl)hexadecan-1-one|CCCCCCCCCCCCCCCC(=O)c1cc(OC)c2c(C)c(C)oc2c1OC|32|444.6560000000002|8.730840000000004|48.67|4|0|0.6785714285714286|17|2|2|32|0|0.1806857928421698|0.4643004510121642|2.5399448193190146|0.3418352449645906|0|0|False|1|1
39514|(4,7-dimethoxy-2,3-dimethyl-1-benzofuran-6-yl)-(2-methoxyphenyl)methanone|COc1ccccc1C(=O)c1cc(OC)c2c(C)c(C)oc2c1OC|25|340.37500000000006|4.306440000000003|57.900000000000006|5|0|0.25|5|3|3|25|0|0.6479747295885916|0.7219017214822144|2.357459931828817|0.0905098116611559|1|0|False|1|1
39515|1-(4,7-dihydroxy-2,3-dimethyl-1-benzofuran-6-yl)decan-1-one|CCCCCCCCCC(=O)c1cc(O)c2c(C)c(C)oc2c1O|24|332.4400000000001|5.784240000000007|70.67|4|2|0.55|9|2|2|24|0|0.3465054717433546|0.6745019391632441|2.568989447346661|0.6405051610353792|0|0|False|1|1
39517|(4,7-dimethoxy-2,3-dimethyl-1-benzofuran-6-yl)azanium;chloride|COc1c([NH3+])cc(OC)c2c(C)c(C)oc12|16|222.26399999999995|1.94024|59.24000000000001|3|1|0.3333333333333333|2|2|2|16|0|0.8442917478724229|0.4855955045241185|3.2241681533447544|0.3525605388722062|1|0|False|1|1
39518|4,7-dimethoxy-2,3-dimethyl-1-benzofuran-6-amine|COc1c(N)cc(OC)c2c(C)c(C)oc12|16|221.256|2.649040000000001|57.620000000000005|4|1|0.3333333333333333|2|2|2|16|0|0.7918649185958498|0.5655660404910806|2.503704468192696|0.3397822719535187|1|0|False|1|1
39521|N-[4-[1-(dimethylamino)ethylideneamino]phenyl]-2-methoxyacetamide|COCC(=O)Nc1ccc(N=C(C)N(C)C)cc1|18|249.314|1.883|53.93|3|1|0.3846153846153846|4|1|1|18|0|0.6545348804863729|0.3946375199044352|2.2310157399636577|-1.575720061574878|1|0|False|1|1
39523|3-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]propanoic acid|CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)NCCC(=O)O)c1I|25|684.9940000000003|2.0229|124.6|4|4|0.2857142857142857|6|1|1|25|0|0.3418378608260973|0.3383689817852342|2.7507035438689496|-0.584035066293044|0|0|False|1|1
39524|1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol|CC(C)(C)C(O)C=Cc1ccc2c(c1)OCO2|17|234.295|2.835500000000001|38.69|3|1|0.4285714285714285|2|2|1|17|2|0.8547782410682303|0.3174553655203866|2.872777508733728|0.7163658343739825|1|0|False|1|1
39525|3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;dihydrochloride|O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21|28|413.9740000000001|4.639400000000004|26.790000000000006|4|0|0.4090909090909091|3|5|2|28|2|0.7319502252593301|0.5149165096969527|2.9008496399722645|-1.6481748178638256|1|1|False|1|1
39526|3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one|O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21|28|413.9740000000001|4.639400000000004|26.790000000000006|4|0|0.4090909090909091|3|5|2|28|2|0.7319502252593301|0.5149165096969527|2.9008496399722645|-1.6481748178638256|1|1|False|1|1
39528|1,1-dioxo-2-(2-oxopiperidin-3-yl)-1,2-benzothiazol-3-one|O=C1NCCCC1N1C(=O)c2ccccc2S1(=O)=O|19|280.30500000000006|0.1096999999999999|83.55000000000001|4|1|0.3333333333333333|1|3|1|19|2|0.7910901674027226|0.3898272798190511|3.064845192963471|-0.7527668129383315|1|0|False|1|1
39529|[(1S)-8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-propan-2-ylazanium;chloride|COc1ccc(Cl)c2c1CCCC2[NH2+]C(C)C|17|254.78099999999995|2.697800000000001|25.84|1|1|0.5714285714285714|3|2|1|17|2|0.8819550106346628|0.2159247741190157|3.734547394167444|-0.0895961039677175|1|0|False|1|1
39530|(1S)-8-chloro-5-methoxy-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(Cl)c2c1CCCC2NC(C)C|17|253.773|3.724000000000002|21.26|2|1|0.5714285714285714|3|2|1|17|2|0.8865242068378258|0.2492427929710088|2.8168626151167064|-0.3234435121324824|1|0|False|1|1
39535|N-(2-morpholin-4-ylethyl)-2-phenoxyacetamide|O=C(COc1ccccc1)NCCN1CCOCC1|19|264.32499999999993|0.5137999999999996|50.8|4|1|0.5|6|2|1|19|0|0.8133518905762616|0.4614194661808847|1.699639602865176|-2.0566940560866844|1|0|False|1|1
39536|1-(4,7-dihydroxy-2,3-dimethyl-1-benzofuran-6-yl)propan-1-one|CCC(=O)c1cc(O)c2c(C)c(C)oc2c1O|17|234.25099999999995|3.0535400000000013|70.67|4|2|0.3076923076923077|2|2|2|17|0|0.6184767860319313|0.5999350861352016|2.751768120302094|0.679259047990141|1|0|False|1|1
39543|1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-1-ium-1-ylethanone;chloride|O=C(C[NH+]1CCCCC1)N1CCOc2ccccc21|19|261.345|0.4807999999999996|33.980000000000004|2|1|0.5333333333333333|2|3|1|19|0|0.8400632931798392|0.247623211194487|3.54108163583221|-0.9661533462410578|1|0|False|1|1
39544|1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-1-ylethanone|O=C(CN1CCCCC1)N1CCOc2ccccc21|19|260.337|1.8979|32.78|3|0|0.5333333333333333|2|3|1|19|0|0.8139041135042334|0.2594829797974797|1.973407734733307|-1.751391585466637|1|0|False|1|1
39560|2-ethoxy-N'-hydroxy-2-(4-methylphenyl)ethanimidamide|CCOC(C(N)=NO)c1ccc(C)cc1|15|208.261|1.8190200000000003|67.84|3|2|0.3636363636363636|4|1|1|15|2|0.3430369870518127|0.398105780237274|2.805765645633219|-0.5008720226958266|1|0|False|1|1
39561|2-(4-chlorophenyl)-2-ethoxy-N'-hydroxyethanimidamide|CCOC(C(N)=NO)c1ccc(Cl)cc1|15|228.67900000000003|2.1640000000000006|67.84|3|2|0.3|4|1|1|15|2|0.3592218615978308|0.4085220981222479|2.8295911615806872|-0.6841542786960267|1|0|False|1|1
39562|1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid|O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12|21|321.16300000000007|4.089600000000002|55.12|3|1|0.0666666666666666|3|3|3|21|0|0.7903437394725361|0.6418221128651412|1.993346879884582|-1.6494196547229671|1|0|False|1|1
39564|(4-fluorophenyl)-(4-methyl-12,14-dioxa-8-aza-4-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone;chloride|C[NH+]1CCc2c(c3cc4c(cc3n2C(=O)c2ccc(F)cc2)OCO4)C1|26|353.3730000000001|1.7684000000000004|44.900000000000006|4|1|0.25|1|5|3|26|2|0.7252680243626273|0.6187559994403652|3.756946714229173|-0.5467351328909846|1|0|False|1|1
39565|(4-fluorophenyl)-(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone|CN1CCc2c(c3cc4c(cc3n2C(=O)c2ccc(F)cc2)OCO4)C1|26|352.3650000000001|3.185500000000001|43.7|5|0|0.25|1|5|3|26|0|0.6746944490342245|0.5425170643037429|2.49907625869443|-0.6756754140752537|1|0|False|1|1
39566|(3-fluorophenyl)-(4-methyl-12,14-dioxa-8-aza-4-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone;chloride|C[NH+]1CCc2c(c3cc4c(cc3n2C(=O)c2cccc(F)c2)OCO4)C1|26|353.3730000000001|1.7684000000000004|44.900000000000006|4|1|0.25|1|5|3|26|2|0.7252680243626273|0.6187559994403652|3.808786714229173|-0.6601334077282922|1|0|False|1|1
39567|(3-fluorophenyl)-(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone|CN1CCc2c(c3cc4c(cc3n2C(=O)c2cccc(F)c2)OCO4)C1|26|352.3650000000001|3.185500000000001|43.7|5|0|0.25|1|5|3|26|0|0.6746944490342245|0.5425170643037429|2.5509162586944303|-0.7890736889125616|1|0|False|1|1
39568|(4-chlorophenyl)-(4-methyl-12,14-dioxa-8-aza-4-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone;chloride|C[NH+]1CCc2c(c3cc4c(cc3n2C(=O)c2ccc(Cl)cc2)OCO4)C1|26|369.8280000000001|2.282700000000001|44.900000000000006|4|1|0.25|1|5|3|26|2|0.7154865816812179|0.6325216090175394|3.752179944998404|-0.4603175704837153|1|0|False|1|1
39569|(4-chlorophenyl)-(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone|CN1CCc2c(c3cc4c(cc3n2C(=O)c2ccc(Cl)cc2)OCO4)C1|26|368.82000000000016|3.6998000000000015|43.7|5|0|0.25|1|5|3|26|0|0.6566079135687777|0.5516723401550182|2.49430948946366|-0.5892578516679845|1|0|False|1|1
39570|(3-chlorophenyl)-(4-methyl-12,14-dioxa-8-aza-4-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone;chloride|C[NH+]1CCc2c(c3cc4c(cc3n2C(=O)c2cccc(Cl)c2)OCO4)C1|26|369.8280000000001|2.282700000000001|44.900000000000006|4|1|0.25|1|5|3|26|2|0.7154865816812179|0.6325216090175394|3.80108456038302|-0.5741615879514076|1|0|False|1|1
39571|(3-chlorophenyl)-(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone|CN1CCc2c(c3cc4c(cc3n2C(=O)c2cccc(Cl)c2)OCO4)C1|26|368.82000000000016|3.6998000000000015|43.7|5|0|0.25|1|5|3|26|0|0.6566079135687777|0.5516723401550182|2.5432141048482766|-0.7031018691356767|1|0|False|1|1
39572|(4-bromophenyl)-(4-methyl-12,14-dioxa-8-aza-4-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone;chloride|C[NH+]1CCc2c(c3cc4c(cc3n2C(=O)c2ccc(Br)cc2)OCO4)C1|26|414.2790000000001|2.391800000000001|44.900000000000006|4|1|0.25|1|5|3|26|2|0.6654853004155097|0.6540413564743379|3.801699329613788|-0.3559754444917538|1|0|False|1|1
39573|(4-bromophenyl)-(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone|CN1CCc2c(c3cc4c(cc3n2C(=O)c2ccc(Br)cc2)OCO4)C1|26|413.2710000000001|3.808900000000003|43.7|5|0|0.25|1|5|3|26|0|0.6088826571926118|0.5700043899470636|2.543828874079045|-0.484915725676023|1|0|False|1|1
39574|(3-bromophenyl)-(4-methyl-12,14-dioxa-8-aza-4-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone;chloride|C[NH+]1CCc2c(c3cc4c(cc3n2C(=O)c2cccc(Br)c2)OCO4)C1|26|414.2790000000001|2.391800000000001|44.900000000000006|4|1|0.25|1|5|3|26|2|0.6654853004155097|0.6540413564743379|3.844242098844557|-0.4679481676163691|1|0|False|1|1
39575|(3-bromophenyl)-(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone|CN1CCc2c(c3cc4c(cc3n2C(=O)c2cccc(Br)c2)OCO4)C1|26|413.2710000000001|3.808900000000002|43.7|5|0|0.25|1|5|3|26|0|0.6088826571926119|0.5700043899470636|2.586371643309814|-0.5968884488006384|1|0|False|1|1
39576|(4-methyl-12,14-dioxa-8-aza-4-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)-phenylmethanone;chloride|C[NH+]1CCc2c(c3cc4c(cc3n2C(=O)c2ccccc2)OCO4)C1|25|335.3830000000001|1.6293000000000004|44.900000000000006|4|1|0.25|1|5|3|25|2|0.7351542711071267|0.6067331632130625|3.728149249140258|-0.2428350894750639|1|0|False|1|1
39577|(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)-phenylmethanone|CN1CCc2c(c3cc4c(cc3n2C(=O)c2ccccc2)OCO4)C1|25|334.3750000000001|3.046400000000001|43.7|5|0|0.25|1|5|3|25|0|0.6860180548747948|0.5327631613252101|2.447236062309413|-0.376932981906704|1|0|False|1|1
39578|(4-methyl-12,14-dioxa-8-aza-4-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)-(4-methylphenyl)methanone;chloride|Cc1ccc(C(=O)n2c3c(c4cc5c(cc42)OCO5)C[NH+](C)CC3)cc1|26|349.41000000000014|1.93772|44.9|4|1|0.2857142857142857|1|5|3|26|2|0.7302649145495576|0.6182340662052067|3.739155329613788|-0.3545778074066768|1|0|False|1|1
39579|(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)-(4-methylphenyl)methanone|Cc1ccc(C(=O)n2c3c(c4cc5c(cc42)OCO5)CN(C)CC3)cc1|26|348.40200000000016|3.354820000000002|43.7|5|0|0.2857142857142857|1|5|3|26|0|0.6763954327913752|0.5410546152151672|2.481284874079046|-0.4835180885909459|1|0|False|1|1
39580|(4-methoxyphenyl)-(4-methyl-12,14-dioxa-8-aza-4-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone;chloride|COc1ccc(C(=O)n2c3c(c4cc5c(cc42)OCO5)C[NH+](C)CC3)cc1|27|365.4090000000001|1.637899999999999|54.13|5|1|0.2857142857142857|2|5|3|27|2|0.7502241769946817|0.7272493396699384|3.697187612639037|-0.2485954710003926|1|0|False|1|1
39581|(4-methoxyphenyl)-(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)methanone|COc1ccc(C(=O)n2c3c(c4cc5c(cc42)OCO5)CN(C)CC3)cc1|27|364.4010000000001|3.0550000000000006|52.93|6|0|0.2857142857142857|2|5|3|27|0|0.6995717906878252|0.5771063928816891|2.471665606808436|-0.372760186214874|1|0|False|1|1
39583|(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)-thiophen-2-ylmethanone|CN1CCc2c(c3cc4c(cc3n2C(=O)c2cccs2)OCO4)C1|24|340.4040000000001|3.1079000000000017|43.7|6|0|0.2777777777777778|1|5|3|24|0|0.6826938707786161|0.5012757647051145|2.7004745622317774|-0.8603827583732331|1|0|False|1|1
39584|2-cyclopentyl-1-(4-methyl-12,14-dioxa-8-aza-4-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)ethanone;chloride|C[NH+]1CCc2c(c3cc4c(cc3n2C(=O)CC2CCCC2)OCO4)C1|25|341.4310000000001|2.1613000000000007|44.900000000000006|4|1|0.55|2|5|2|25|2|0.9104390428649723|0.6013257438936437|3.998706888760912|-0.1280300233431759|1|0|False|1|1
39585|2-cyclopentyl-1-(4-methyl-12,14-dioxa-4,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraen-8-yl)ethanone|CN1CCc2c(c3cc4c(cc3n2C(=O)CC2CCCC2)OCO4)C1|25|340.4230000000002|3.578400000000001|43.7|5|0|0.55|2|5|2|25|0|0.8380875966108294|0.5250250708854973|2.7177937019300664|-0.2621279157748159|1|0|False|1|1
39586|N-benzyl-N-(2-chloroethyl)-2-methoxyethanamine|COCCN(CCCl)Cc1ccccc1|15|227.735|2.373800000000001|12.47|2|0|0.5|7|1|1|15|0|0.6635969382907518|0.1949953594790245|1.866682671576724|-1.3540502425643195|1|0|False|1|1
39590|5-bromopentyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium;bromide|Cc1cccc(C)c1NC(=O)C[NH+](C)CCCCCBr|20|342.301|2.32184|33.54|1|2|0.5625|8|1|1|20|2|0.551773049415459|0.2669493217993182|3.706601243933173|-0.6090108670236549|1|0|False|1|1
39591|2-[5-bromopentyl(methyl)amino]-N-(2,6-dimethylphenyl)acetamide|Cc1cccc(C)c1NC(=O)CN(C)CCCCCBr|20|341.29299999999995|3.738940000000003|32.34|2|1|0.5625|8|1|1|20|0|0.5770758453926996|0.3161309445625768|2.0845054457410885|-1.4373917175871056|1|0|False|1|1
39592|[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium;chloride|CC[NH+](C)CC(=O)Nc1c(C)cccc1C|16|221.324|0.77654|33.54|1|2|0.4615384615384615|4|1|1|16|2|0.7736630862701555|0.2291832145529422|3.5699996679134864|-0.8854681978332375|1|0|False|1|1
39593|N-(2,6-dimethylphenyl)-2-[ethyl(methyl)amino]acetamide|CCN(C)CC(=O)Nc1c(C)cccc1C|16|220.316|2.19364|32.34|2|1|0.4615384615384615|4|1|1|16|0|0.8432900662307035|0.2758133182560809|1.823793913630979|-1.7949761521383003|1|0|False|1|1
39594|[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-propylazanium;chloride|CCC[NH+](C)CC(=O)Nc1c(C)cccc1C|17|235.351|1.16664|33.54|1|2|0.5|5|1|1|17|2|0.7889166894215319|0.2404075706655522|3.660905773161253|-0.8023370150597529|1|0|False|1|1
39595|N-(2,6-dimethylphenyl)-2-[methyl(propyl)amino]acetamide|CCCN(C)CC(=O)Nc1c(C)cccc1C|17|234.343|2.5837400000000006|32.34|2|1|0.5|5|1|1|17|0|0.8489671904749567|0.2882098738835921|1.833665578496074|-1.908490433533812|1|0|False|1|1
39596|4-(2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-2-one|CC(=O)CCN1CCN2C(Cc3c([nH]c4ccccc34)C2C)C1|23|311.42900000000014|2.750300000000001|39.34|3|1|0.5263157894736842|3|4|2|23|4|0.947207995169018|0.5279507505688327|3.341397174613647|-0.269757544328513|1|0|True|1|1
39597|5-ethyl-1-(morpholin-4-ylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione;hydrochloride|CCC1(c2ccccc2)C(=O)NC(=O)N(CN2CCOCC2)C1=O|24|331.3720000000001|0.7024999999999999|78.95000000000002|5|1|0.4705882352941176|4|3|1|24|2|0.821952667973|0.5298585198299076|2.933098318348291|-0.899238249764529|1|0|False|1|1
39598|5-ethyl-1-(morpholin-4-ylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)NC(=O)N(CN2CCOCC2)C1=O|24|331.3720000000001|0.7024999999999999|78.95000000000002|5|1|0.4705882352941176|4|3|1|24|2|0.821952667973|0.5298585198299076|2.933098318348291|-0.899238249764529|1|0|False|1|1
39603|dimethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium;chloride|C[NH+](C)CCOC(=O)c1cccc2ccccc12|18|244.314|1.1411000000000004|30.74|2|1|0.2666666666666666|4|2|2|18|0|0.8176761374015037|0.3871871894298682|2.794571987077888|-0.3658051640360222|1|0|False|1|1
39609|1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one|Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C|28|377.4880000000001|3.4464200000000025|39.4|5|0|0.3478260869565217|4|4|3|28|4|0.6991500917359468|0.6608562709835298|3.228270243505272|-0.5975758140666|1|0|False|1|1
39610|2-[5-(3-fluorobenzoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1cccc(F)c1)OCO3|26|355.3210000000001|3.133120000000001|77.76|5|1|0.1578947368421052|3|4|3|26|0|0.7809687061239396|0.8297774418691001|2.391837708641744|-0.7021649337835192|1|0|False|1|1
39611|2-[5-(3-chlorobenzoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1cccc(Cl)c1)OCO3|26|371.77600000000007|3.647420000000001|77.76|5|1|0.1578947368421052|3|4|3|26|0|0.7599987546582938|0.8437255185502185|2.3839245368819952|-0.6161931140066346|1|0|False|1|1
39612|2-[5-(4-bromobenzoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1ccc(Br)cc1)OCO3|26|416.2270000000001|3.7565200000000014|77.76|5|1|0.1578947368421052|3|4|3|26|0|0.7038768506278058|0.8711413100731991|2.3845561491053875|-0.3980069705469807|1|0|False|1|1
39613|2-[5-(3-bromobenzoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1cccc(Br)c1)OCO3|26|416.2270000000001|3.756520000000002|77.76|5|1|0.1578947368421052|3|4|3|26|0|0.7038768506278058|0.8711413100731991|2.428264473657549|-0.5099796936715961|1|0|False|1|1
39614|2-(5-benzoyl-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1ccccc1)OCO3|25|337.3310000000001|2.994020000000001|77.76|5|1|0.1578947368421052|3|4|3|25|0|0.7948218639987019|0.8149789340375677|2.2815907811387213|-0.2865478765724999|1|0|False|1|1
39615|2-[5-(4-methoxybenzoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc4c(cc32)OCO4)cc1|27|367.35700000000014|3.0026200000000003|86.99000000000001|6|1|0.2|4|4|3|27|0|0.7627867624125039|0.820852932055026|2.315993775603204|-0.2890702738683888|1|0|False|1|1
39616|2-[6-methyl-5-(3,4,5-trimethoxybenzoyl)-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|COc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc4c(cc32)OCO4)cc(OC)c1OC|31|427.4090000000003|3.019820000000002|105.45000000000002|8|1|0.2727272727272727|6|4|3|31|0|0.6400776616706033|0.6672116480431142|2.5154985157669767|-0.0836684743725999|1|0|False|1|1
39617|2-[5-(5-bromofuran-2-carbonyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1ccc(Br)o1)OCO3|25|406.1880000000001|3.349520000000001|90.9|6|1|0.1764705882352941|3|4|3|25|0|0.717680174385199|0.7991623298886612|2.6706688185942244|-0.6210239158552998|1|0|False|1|1
39618|2-[6-methyl-5-(thiophene-2-carbonyl)-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1cccs1)OCO3|24|343.36000000000007|3.0555200000000005|77.76|6|1|0.1764705882352941|3|4|3|24|0|0.7907167056159771|0.7667828422946359|2.535833030234363|-0.7662316069834372|1|0|False|1|1
39619|2-(5-acetyl-2-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)acetic acid|CC(=O)n1cc(CC(=O)O)c2cc3c(cc21)OC(C)O3|20|275.26000000000005|2.0457|77.76|5|1|0.2857142857142857|2|3|2|20|2|0.9070800480942424|0.6363311145236197|3.3001536914856224|0.0778726736535|1|0|False|1|1
39620|2-[5-(4-chlorobutanoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)CCCCl)OCO3|23|337.759|2.9647200000000007|77.76|5|1|0.375|5|3|2|23|0|0.8485966960063057|0.8006956707521138|2.651629917204604|-0.1738342766925825|1|0|False|1|1
39621|(4-fluorophenyl)-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-b]carbazol-9-yl)methanone|O=C(c1ccc(F)cc1)n1c2c(c3cc4c(cc31)OCO4)CCCC2|25|337.3500000000002|4.076400000000003|40.46|4|0|0.25|1|5|3|25|0|0.6717936669253096|0.5075907009971978|2.377322469053354|-0.7309578934339962|1|0|False|1|1
39622|(3-fluorophenyl)-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-b]carbazol-9-yl)methanone|O=C(c1cccc(F)c1)n1c2c(c3cc4c(cc31)OCO4)CCCC2|25|337.3500000000002|4.076400000000003|40.46|4|0|0.25|1|5|3|25|0|0.6717936669253096|0.5075907009971978|2.4305827430259583|-0.8488920992647963|1|0|False|1|1
39623|(4-chlorophenyl)-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-b]carbazol-9-yl)methanone|O=C(c1ccc(Cl)cc1)n1c2c(c3cc4c(cc31)OCO4)CCCC2|25|353.80500000000023|4.590700000000003|40.46|4|0|0.25|1|5|3|25|0|0.6420465691823783|0.5156971180334315|2.372425103405304|-0.6410836285304359|1|0|False|1|1
39624|(3-chlorophenyl)-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-b]carbazol-9-yl)methanone|O=C(c1cccc(Cl)c1)n1c2c(c3cc4c(cc31)OCO4)CCCC2|25|353.80500000000023|4.590700000000003|40.46|4|0|0.25|1|5|3|25|0|0.6420465691823783|0.5156971180334315|2.4226695712662103|-0.7594814066968358|1|0|False|1|1
39625|(4-bromophenyl)-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-b]carbazol-9-yl)methanone|O=C(c1ccc(Br)cc1)n1c2c(c3cc4c(cc31)OCO4)CCCC2|25|398.2560000000003|4.699800000000003|40.46|4|0|0.25|1|5|3|25|0|0.5968185019109455|0.5345265315088706|2.4233011834896026|-0.5325678174987958|1|0|False|1|1
39626|phenyl(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-b]carbazol-9-yl)methanone|O=C(c1ccccc1)n1c2c(c3cc4c(cc31)OCO4)CCCC2|24|319.3600000000001|3.937300000000003|40.46|4|0|0.25|1|5|3|24|0|0.6819936556290066|0.4983353361527731|2.3225450466769093|-0.4220712965650374|1|0|False|1|1
39627|(4-methylphenyl)-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-b]carbazol-9-yl)methanone|Cc1ccc(C(=O)n2c3c(c4cc5c(cc42)OCO5)CCCC3)cc1|25|333.38700000000017|4.245720000000004|40.46|4|0|0.2857142857142857|1|5|3|25|0|0.668433146152655|0.505773111083061|2.359043649243027|-0.5291039815287079|1|0|False|1|1
39628|(4-methoxyphenyl)-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-b]carbazol-9-yl)methanone|COc1ccc(C(=O)n2c3c(c4cc5c(cc42)OCO5)CCCC3)cc1|26|349.38600000000014|3.9459000000000017|49.69|5|0|0.2857142857142857|2|5|3|26|0|0.7029571703015286|0.6022413355511287|2.3517673437146733|-0.4123328562559499|1|0|False|1|1
39629|5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-b]carbazol-9-yl(thiophen-2-yl)methanone|O=C(c1cccs1)n1c2c(c3cc4c(cc31)OCO4)CCCC2|23|325.3890000000001|3.998800000000003|40.46|5|0|0.2777777777777778|1|5|3|23|0|0.6788464602322455|0.5198034277799177|2.5801838906208925|-0.9285031639500392|1|0|False|1|1
39630|2-cyclopentyl-1-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-b]carbazol-9-yl)ethanone|O=C(CC1CCCC1)n1c2c(c3cc4c(cc31)OCO4)CCCC2|24|325.4080000000002|4.469300000000005|40.46|4|0|0.55|2|5|2|24|0|0.8177432911654615|0.4902086803470494|2.600724028258707|-0.2997493840618582|1|0|False|1|1
39631|13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl-(4-fluorophenyl)methanone|O=C(c1ccc(F)cc1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4|26|351.3770000000001|4.728600000000004|51.32000000000001|3|1|0.2857142857142857|2|5|3|26|2|0.5363962038139882|0.6030344919685799|3.015642681840509|-0.4145389462608616|1|0|True|1|1
39632|13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl-(3-fluorophenyl)methanone|O=C(c1cccc(F)c1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4|26|351.3770000000001|4.728600000000004|51.32000000000001|3|1|0.2857142857142857|2|5|3|26|2|0.5363962038139882|0.6030344919685799|3.076376285079376|-0.4851913958230539|1|0|True|1|1
39633|(4-chlorophenyl)-(13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl)methanone|O=C(c1ccc(Cl)cc1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4|26|367.83200000000016|5.242900000000003|51.32000000000001|3|1|0.2857142857142857|2|5|3|26|2|0.4972562919691735|0.6114898979114338|3.010938633257513|-0.3281213838535923|0|0|True|1|1
39634|(3-chlorophenyl)-(13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl)methanone|O=C(c1cccc(Cl)c1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4|26|367.83200000000016|5.242900000000003|51.32000000000001|3|1|0.2857142857142857|2|5|3|26|2|0.4972562919691735|0.6114898979114338|3.0687754753627763|-0.3992195760461693|0|0|True|1|1
39635|(4-bromophenyl)-(13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl)methanone|O=C(c1ccc(Br)cc1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4|26|412.2830000000002|5.352000000000003|51.32000000000001|3|1|0.2857142857142857|2|5|3|26|2|0.4560330220950198|0.6316103423228497|3.059806447022696|-0.2237792578616307|0|1|True|1|1
39636|(3-bromophenyl)-(13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl)methanone|O=C(c1cccc(Br)c1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4|26|412.2830000000002|5.352000000000003|51.32000000000001|3|1|0.2857142857142857|2|5|3|26|2|0.4560330220950198|0.6316103423228497|3.111365151476136|-0.2930061557111307|0|1|True|1|1
39637|13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl(phenyl)methanone|O=C(c1ccccc1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4|25|333.38700000000006|4.589500000000004|51.32000000000001|3|1|0.2857142857142857|2|5|3|25|2|0.5511100708565304|0.5926883690785439|2.966798589840284|-0.1053510553797359|1|0|True|1|1
39638|13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl-(4-methylphenyl)methanone|Cc1ccc(C(=O)C2CCCCc3[nH]c4cc5c(cc4c32)OCO5)cc1|26|347.4140000000001|4.8979200000000045|51.32000000000001|3|1|0.3181818181818182|2|5|3|26|2|0.5298758068989563|0.6007905240644335|2.9980853943911168|-0.2204486463519307|1|0|True|1|1
39639|13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl-(4-methoxyphenyl)methanone|COc1ccc(C(=O)C2CCCCc3[nH]c4cc5c(cc4c32)OCO5)cc1|27|363.41300000000007|4.598100000000004|60.55000000000001|4|1|0.3181818181818182|3|5|3|27|2|0.5457441252226382|0.7921250844106092|2.9851694417155112|-0.1194340566513777|1|0|True|1|1
39640|13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl(thiophen-2-yl)methanone|O=C(c1cccs1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4|24|339.4160000000001|4.651000000000003|51.32000000000001|4|1|0.3157894736842105|2|5|3|24|2|0.5459802563923276|0.6923931378851081|3.213005430705693|-0.5801495121704751|1|0|True|1|1
39641|2-cyclopentyl-1-(13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl)ethanone|O=C(CC1CCCC1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4|25|339.4350000000001|4.856000000000004|51.32000000000001|3|1|0.5714285714285714|3|5|2|25|2|0.8128604809645051|0.5857897455455807|3.2336476542893484|0.0206443216816559|1|0|True|1|1
39642|N-[2-(dimethylamino)ethyl]naphthalene-1-carboxamide|CN(C)CCNC(=O)c1cccc2ccccc12|18|242.32200000000003|2.1312|32.34|2|1|0.2666666666666666|4|2|2|18|0|0.8904755257399263|0.3982825792764949|1.6432072811955347|-1.358588452953117|1|0|False|1|1
39643|N-[2-(propan-2-ylamino)ethyl]naphthalene-1-carboxamide|CC(C)NCCNC(=O)c1cccc2ccccc12|19|256.34900000000005|2.5676000000000005|41.13|2|2|0.3125|5|2|2|19|0|0.8072604271524463|0.4486202075165983|1.7426053537809274|-0.9949867987550526|1|0|False|1|1
39644|N-butyl-N-[2-(dimethylamino)ethyl]naphthalene-1-carboxamide|CCCCN(CCN(C)C)C(=O)c1cccc2ccccc12|22|298.43|3.6437000000000026|23.55|2|0|0.4210526315789473|7|2|2|22|0|0.7788476486177682|0.3444820853971482|1.9234097095440763|-1.2709796501993231|1|0|False|1|1
39645|N-[2-(diethylamino)ethyl]-N-phenylnaphthalene-1-carboxamide|CCN(CC)CCN(C(=O)c1cccc2ccccc12)c1ccccc1|26|346.4740000000001|4.828400000000004|23.55|2|0|0.2608695652173913|7|3|3|26|0|0.6117073194062488|0.3984473117964996|1.9787267202328904|-1.393794251173504|1|0|False|1|1
39646|N-butyl-6-chloro-N-[2-(diethylamino)ethyl]naphthalene-1-carboxamide|CCCCN(CCN(CC)CC)C(=O)c1cccc2cc(Cl)ccc12|25|360.929|5.0773000000000055|23.55|2|0|0.4761904761904761|9|2|2|25|0|0.6223291887809721|0.3154940795417926|2.1444773900227947|-1.5275775409670842|0|0|False|1|1
39647|N-[2-(diethylamino)ethyl]naphthalene-2-carboxamide|CCN(CC)CCNC(=O)c1ccc2ccccc2c1|20|270.37600000000003|2.9114000000000013|32.34|2|1|0.3529411764705882|6|2|2|20|0|0.8750542123324558|0.4280366985355697|1.740168426970385|-1.3231304266416148|1|0|False|1|1
39648|N-butyl-N-[2-(diethylamino)ethyl]naphthalene-2-carboxamide|CCCCN(CCN(CC)CC)C(=O)c1ccc2ccccc2c1|24|326.48400000000004|4.423900000000004|23.55|2|0|0.4761904761904761|9|2|2|24|0|0.6806564964953447|0.3054232440064165|2.001870360551104|-1.327940786704846|1|0|False|1|1
39649|N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide|CCN(CC)CCNC(=O)c1cc2ccccc2o1|19|260.33700000000005|2.5044000000000004|45.48|3|1|0.4|6|2|2|19|0|0.8676649071844241|0.5638329843150917|1.9812361230116973|-1.4972277804891736|1|0|False|1|1
39650|N-butyl-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide|CCCCN(CCN(CC)CC)C(=O)c1cc2ccccc2o1|23|316.44500000000005|4.016900000000003|36.69|3|0|0.5263157894736842|9|2|2|23|0|0.7009706601114907|0.4113278891538853|2.2064782345122964|-1.3175957609294917|1|0|False|1|1
39651|N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide|CN(C)CCNC(=O)C1Cc2ccccc2CN1|18|247.342|0.3787000000000003|44.370000000000005|3|2|0.5|4|2|1|18|2|0.8082368992813818|0.3683351100625138|2.6538931575447577|-0.6390069213780442|1|0|False|1|1
39652|6-chloro-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide|O=C(NCCN1CCOCC1)c1cccc2cc(Cl)ccc12|22|318.80400000000003|2.555200000000001|41.57000000000001|3|1|0.3529411764705882|4|3|2|22|0|0.941729139810618|0.5674971610562036|1.9040433091098323|-1.8903768732938773|1|0|False|1|1
39656|1,2,4-trichloro-3-methoxybenzene|COc1c(Cl)ccc(Cl)c1Cl|11|211.475|3.655400000000001|9.23|1|0|0.1428571428571428|1|1|1|11|0|0.6443589423540302|0.1183885043057739|1.91347407635028|-0.8421389745523544|1|0|False|1|1
39657|2-[bis(4-fluorophenyl)methoxy]ethylazanium;chloride|[NH3+]CCOC(c1ccc(F)cc1)c1ccc(F)cc1|19|264.295|2.3127000000000004|36.870000000000005|1|1|0.2|5|2|2|19|0|0.8836755039843299|0.3612314474423775|2.531746379421953|-0.6334529386167947|1|0|False|1|1
39658|2-[bis(4-fluorophenyl)methoxy]ethanamine|NCCOC(c1ccc(F)cc1)c1ccc(F)cc1|19|263.287|3.0295000000000014|35.25|2|1|0.2|5|2|2|19|0|0.8995445378325342|0.4307043154606561|1.9919079178834915|-0.4971276932872421|1|0|False|1|1
39662|4-(5,5-dimethyl-1-phenylpyrazolidin-3-ylidene)oxolane-2,3-dione|CC1(C)CC(=C2COC(=O)C2=O)NN1c1ccccc1|20|272.30400000000003|1.5598999999999998|58.64000000000001|5|1|0.3333333333333333|1|3|1|20|0|0.4774427678886207|0.4032213605428986|3.17800782835847|0.1476964538609601|1|0|False|1|1
39665|2-[5-(2-cyclopentylacetyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid|Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)CC1CCCC1)OCO3|25|343.37900000000013|3.5260200000000017|77.76|5|1|0.4736842105263157|4|4|2|25|0|0.918767710082738|0.7885868888256877|2.5885756132080626|-0.1426902028373719|1|0|False|1|1
39667|3-ethoxy-1-(3-morpholin-4-ylpropyl)-3-phenylindol-2-one|CCOC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)c2ccccc21|28|380.4880000000001|3.0356000000000014|42.010000000000005|4|0|0.4347826086956521|7|4|2|28|2|0.7404991811703056|0.6080525990107473|2.943176656857819|-0.6797306064980105|1|0|False|1|1
39668|2-hydroxy-3-methyl-5-(2-phenylbutanoyl)benzoic acid|CCC(C(=O)c1cc(C)c(O)c(C(=O)O)c1)c1ccccc1|22|298.338|3.7753200000000025|74.6|3|2|0.2222222222222222|5|2|2|22|2|0.8238145806246355|0.6499447643353495|2.5639964281061154|0.005034551229809|1|0|False|1|1
39669|5-[2-(4-fluorophenyl)acetyl]-2-hydroxy-3-methylbenzoic acid|Cc1cc(C(=O)Cc2ccc(F)cc2)cc(C(=O)O)c1O|21|288.274|2.963320000000001|74.60000000000001|3|2|0.125|4|2|2|21|0|0.8481306436068724|0.6246451723388886|1.9635108269099035|-0.3330557272919808|1|0|False|1|1
39674|4-bromo-N-[(9-methylcarbazol-3-yl)methylideneamino]aniline|Cn1c2ccccc2c2cc(C=NNc3ccc(Br)cc3)ccc21|24|378.2730000000001|5.540000000000003|29.32|3|1|0.05|3|4|4|24|0|0.3681345860822984|0.5123707456504695|2.103839836957052|-1.1043296335986956|0|0|False|1|1
39676|3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione|C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O|18|286.11400000000003|3.4213000000000013|46.61|3|0|0.1666666666666666|2|2|1|18|2|0.7824567923213781|0.2962924048786345|3.358368496911273|0.4017991208857889|1|0|False|1|1
39682|4-(methylamino)-3-nitrochromen-2-one|CNc1c([N+](=O)[O-])c(=O)oc2ccccc12|16|220.184|1.7428999999999997|85.38000000000001|5|1|0.1|2|2|2|16|0|0.4729674025939666|0.5943466835678348|2.3499040697539257|-0.6469169482528128|1|0|False|1|1
39683|4-(butylamino)-3-nitrochromen-2-one|CCCCNc1c([N+](=O)[O-])c(=O)oc2ccccc12|19|262.265|2.9132000000000007|85.38000000000001|5|1|0.3076923076923077|5|2|2|19|0|0.3872912402631163|0.7362604931687197|2.265462586485329|-0.85314292232|1|0|False|1|1
39684|4-(benzylamino)-3-nitrochromen-2-one|O=c1oc2ccccc2c(NCc2ccccc2)c1[N+](=O)[O-]|22|296.28200000000004|3.3133000000000017|85.38|5|1|0.0625|4|3|3|22|0|0.4532614433461026|0.8216774896188113|2.0804310494944485|-0.8800001092163271|1|0|False|1|1
39685|4-anilino-3-nitrochromen-2-one|O=c1oc2ccccc2c(Nc2ccccc2)c1[N+](=O)[O-]|21|282.25500000000005|3.4448000000000016|85.38|5|1|0.0|3|3|3|21|0|0.4515105908499691|0.768286812385557|2.061844389662939|-0.8573265618333904|1|0|False|1|1
39686|4-(diethylamino)-3-nitrochromen-2-one|CCN(CC)c1c([N+](=O)[O-])c(=O)oc2ccccc12|19|262.265|2.547400000000001|76.59|5|0|0.3076923076923077|4|2|2|19|0|0.4804677053734931|0.6030109067032667|2.5068098902700804|-0.718269830459842|1|0|False|1|1
39687|4-(dipropylamino)-3-nitrochromen-2-one|CCCN(CCC)c1c([N+](=O)[O-])c(=O)oc2ccccc12|21|290.319|3.327600000000002|76.59|5|0|0.4|6|2|2|21|0|0.4630802197012039|0.6465363026199278|2.5490306230846898|-0.7335211690596667|1|0|False|1|1
39688|4-morpholin-4-yl-3-nitrochromen-2-one|O=c1oc2ccccc2c(N2CCOCC2)c1[N+](=O)[O-]|20|276.24799999999993|1.5377999999999998|85.82000000000001|6|0|0.3076923076923077|2|3|2|20|0|0.4695504907063121|0.4927367307552431|2.3709627589541906|-1.04689425825906|1|0|False|1|1
39689|1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-2-ylidene)urea|Cc1cccc(C)c1NC(=O)N=C1CCCN1C|18|245.326|2.9594400000000007|44.7|1|1|0.4285714285714285|1|2|1|18|0|0.8263520548601608|0.2116108936125415|2.467036656761147|-1.2070059587279838|1|0|False|1|1
39722|2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide|COCCN(C(=O)CCl)c1c(C)cccc1C|17|255.745|2.5216400000000005|29.54|2|0|0.4615384615384615|5|1|1|17|0|0.7570279473144321|0.2416610475307618|2.221183304248584|-1.2356910655811058|1|0|False|1|1
39723|2-chloro-N-(2-methoxyethyl)-N-(2-methylphenyl)acetamide|COCCN(C(=O)CCl)c1ccccc1C|16|241.718|2.21322|29.54|2|0|0.4166666666666667|5|1|1|16|0|0.7401648262823984|0.2371281258022892|2.117537286537143|-1.6600289685148624|1|0|False|1|1
39724|1,2-bis(4-ethoxyphenyl)guanidine|CCOc1ccc(N=C(N)Nc2ccc(OCC)cc2)cc1|22|299.374|3.542300000000002|68.87|3|2|0.2352941176470588|6|2|2|22|0|0.632060826015775|0.6525697463096721|1.936582697846097|-1.0055945999202909|1|0|False|1|1
39740|1-chloroanthracene|Clc1cccc2cc3ccccc3cc12|15|212.679|4.6464000000000025|0.0|0|0|0.0|0|3|3|15|0|0.476239910717608|0.2534998039984939|1.6440985034193003|-0.5832395703306266|1|0|False|1|1
39747|(7-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl-(3-phenylpropyl)azanium;chloride|COc1cccc2c1OC(C[NH2+]CCCc1ccccc1)C2|22|298.406|2.1949|35.07|2|1|0.3684210526315789|7|3|2|22|2|0.7953871275577782|0.4456936789978445|3.3779878482244587|0.1831758273574908|1|0|False|1|1
39748|N-[(7-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylpropan-1-amine|COc1cccc2c1OC(CNCCCc1ccccc1)C2|22|297.398|3.2211000000000016|30.49|3|1|0.3684210526315789|7|3|2|22|2|0.7960315546773991|0.5325879133204792|2.49458832159724|-0.0101470582211272|1|0|False|1|1
39751|but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethanone|CS(=O)(=O)c1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1|25|358.4630000000001|2.095|57.690000000000005|5|0|0.3157894736842105|5|3|2|25|0|0.7663160017749043|0.6571262439481153|1.8113305427855264|-1.724464569564592|1|0|False|1|1
39752|1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethanone|CS(=O)(=O)c1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1|25|358.4630000000001|2.095|57.690000000000005|5|0|0.3157894736842105|5|3|2|25|0|0.7663160017749043|0.6571262439481153|1.8113305427855264|-1.724464569564592|1|0|False|1|1
39753|2-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanoic acid|CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O|18|292.11800000000005|1.9615|75.63|3|2|0.2727272727272727|5|1|1|18|2|0.8695364491186742|0.4494968332362766|2.218769458449735|-1.3694065587506057|1|0|False|1|1
39759|(3S)-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Cc1ccc(O)cc1|27|376.8430000000001|4.446400000000003|61.69|3|2|0.0909090909090909|3|4|3|27|2|0.7091380889680913|0.700716288339307|2.73460654755028|-0.1117581480579333|1|0|False|1|1
39760|(3S)-7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Cc1c[nH]c2ccccc12|29|399.88100000000014|5.222100000000003|57.25|2|2|0.0833333333333333|3|5|4|29|2|0.4870514116342493|0.5083399771857454|2.8310512503591365|-0.2504802975032872|0|0|False|1|1
39761|(3R)-7-chloro-3-(1-hydroxyethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|CC(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O|22|314.77200000000005|2.8789000000000007|61.690000000000005|3|2|0.1764705882352941|2|3|2|22|4|0.8950637675934818|0.5530637502614972|3.134140131711749|-0.1526583683265682|1|0|False|1|1
39762|(3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one|CC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O|22|312.80000000000007|4.154100000000003|41.46|2|1|0.2222222222222222|2|3|2|22|2|0.8887514672147968|0.4075891897568586|2.796484740761203|-0.2769652692303863|1|0|False|1|1
39767|3-nitro-4-(2-phenylethyl)-5-sulfamoylbenzoic acid|NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1CCc1ccccc1|24|350.3520000000001|1.725600000000001|140.60000000000002|5|2|0.1333333333333333|6|2|2|24|0|0.60011932007381|0.7192942590846387|2.215546650143864|-0.8968076840742043|1|0|False|1|1
39768|9-ethylcarbazole-3,6-diamine|CCn1c2ccc(N)cc2c2cc(N)ccc21|17|225.295|2.978800000000001|56.97|3|2|0.1428571428571428|1|3|3|17|0|0.6254036158138795|0.5075237358348028|2.083220427994401|-0.6352565475853764|1|0|False|1|1
39771|6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide|NC(=O)C1c2ccccc2CSc2ccccc21|18|255.342|2.9095000000000013|43.09|2|1|0.1333333333333333|1|3|2|18|2|0.8510749084445821|0.3584885856652982|2.734094236556245|-0.4905687002088333|1|0|False|1|1
39774|(3-cyano-6-methyl-3-naphthalen-1-ylhept-5-enyl)-dimethylazanium;chloride|CC(C)=CCC(C#N)(CC[NH+](C)C)c1cccc2ccccc12|23|307.46100000000007|3.4920800000000023|28.23|1|1|0.3809523809523809|6|2|2|23|2|0.8130316796244087|0.3610843618376551|3.876558468893192|0.1603263525134696|1|0|False|1|1
39775|2-[2-(dimethylamino)ethyl]-5-methyl-2-naphthalen-1-ylhex-4-enenitrile|CC(C)=CCC(C#N)(CCN(C)C)c1cccc2ccccc12|23|306.45300000000003|4.9091800000000045|27.03|2|0|0.3809523809523809|6|2|2|23|2|0.7090471022904007|0.3598650608667917|3.097662555431654|-0.0667794402988782|1|0|False|1|1
39777|2-[2-[ethyl(methyl)amino]ethyl]-5-methyl-2-naphthalen-1-ylhex-4-enenitrile|CCN(C)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12|24|320.4800000000001|5.299280000000005|27.03|2|0|0.4090909090909091|7|2|2|24|2|0.6473044472972184|0.364253810113634|3.1577193421883667|-0.3646390154823416|0|0|False|1|1
39778|(3-cyano-6-methyl-3-naphthalen-1-ylhept-5-enyl)-diethylazanium;chloride|CC[NH+](CC)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12|25|335.51500000000004|4.272280000000004|28.23|1|1|0.4347826086956521|8|2|2|25|2|0.7169310797219333|0.3593435229105591|3.9914613400630334|0.097070297579592|1|0|False|1|1
39779|2-[2-(diethylamino)ethyl]-5-methyl-2-naphthalen-1-ylhex-4-enenitrile|CCN(CC)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12|25|334.50700000000006|5.689380000000006|27.03|2|0|0.4347826086956521|8|2|2|25|2|0.5798730766605454|0.3568333921320999|3.119537384019078|-0.265253890921408|0|0|False|1|1
39781|4-[bis(3-methylbut-2-enyl)amino]-2-methyl-2-naphthalen-1-ylbutanenitrile|CC(C)=CCN(CC=C(C)C)CCC(C)(C#N)c1cccc2ccccc12|27|360.545|6.245580000000007|27.03|2|0|0.4|8|2|2|27|2|0.5205510884143904|0.3646367212449194|3.368353955834303|-0.1911573326322296|0|0|False|1|1
39783|4-[bis(3-methylbut-2-enyl)amino]-2-ethyl-2-naphthalen-1-ylbutanenitrile|CCC(C#N)(CCN(CC=C(C)C)CC=C(C)C)c1cccc2ccccc12|28|374.57200000000006|6.635680000000008|27.03|2|0|0.4230769230769231|9|2|2|28|2|0.4602257091215166|0.3269501537825669|3.388118307889715|-0.1971556605894714|0|0|False|1|1
39785|2-[2-[bis(3-methylbut-2-enyl)amino]ethyl]-3-methyl-2-naphthalen-1-ylbutanenitrile|CC(C)=CCN(CC=C(C)C)CCC(C#N)(c1cccc2ccccc12)C(C)C|29|388.5990000000001|6.881680000000007|27.03|2|0|0.4444444444444444|9|2|2|29|2|0.4376746156905879|0.3296218419037242|3.384414723209815|-0.0174221655189896|0|0|False|1|1
39786|4-[bis(3-methylbut-2-enyl)amino]-2-[2-[bis(3-methylbut-2-enyl)amino]ethyl]-2-naphthalen-1-ylbutanenitrile|CC(C)=CCN(CC=C(C)C)CCC(C#N)(CCN(CC=C(C)C)CC=C(C)C)c1cccc2ccccc12|39|525.8250000000003|8.850180000000005|30.270000000000003|3|0|0.4722222222222222|15|2|2|39|0|0.2175585131864947|0.3550987149380833|3.486347365748953|-0.1331385273831333|0|0|False|1|1
39788|2-[2-[bis(3-methylbut-2-enyl)amino]ethyl]-3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile|CC(C)=CCN(CC=C(C)C)CCC(C#N)(Cc1cccc2ccccc12)C(C)C|30|402.6260000000001|7.172780000000008|27.03|2|0|0.4642857142857143|10|2|2|30|2|0.3937456947665687|0.2960227059036977|3.5631407737224245|-0.1194378969398033|0|0|False|1|1
39790|2-[2-(dimethylamino)ethyl]-5-methyl-2-(naphthalen-1-ylmethyl)hex-4-enenitrile|CC(C)=CCC(C#N)(CCN(C)C)Cc1cccc2ccccc12|24|320.4800000000001|5.200280000000006|27.03|2|0|0.4090909090909091|7|2|2|24|2|0.6555712837129403|0.3643085540842195|3.281729215896748|-0.0332767543704|0|0|False|1|1
39791|(3-cyano-6-methyl-3-naphthalen-2-ylhept-5-enyl)-dimethylazanium;chloride|CC(C)=CCC(C#N)(CC[NH+](C)C)c1ccc2ccccc2c1|23|307.46100000000007|3.4920800000000023|28.23|1|1|0.3809523809523809|6|2|2|23|2|0.8130316796244087|0.3610843618376551|3.866959190047038|0.157801458374113|1|0|False|1|1
39792|2-[2-(dimethylamino)ethyl]-5-methyl-2-naphthalen-2-ylhex-4-enenitrile|CC(C)=CCC(C#N)(CCN(C)C)c1ccc2ccccc2c1|23|306.45300000000003|4.9091800000000045|27.03|2|0|0.3809523809523809|6|2|2|23|2|0.7090471022904007|0.3598650608667917|3.0880632765854994|-0.0693043344382347|1|0|False|1|1
39794|2-[4-(dipropylamino)phenyl]-N-(1-phenylpropan-2-yl)acetamide|CCCN(CCC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1|26|352.522|4.602900000000004|32.34|2|1|0.4347826086956521|10|2|2|26|2|0.6774543749286037|0.3590907690687718|2.422152310902769|-1.1057348968668042|1|0|True|1|1
39809|2-(2-methylbenzo[f][1,3]benzodioxol-2-yl)acetic acid|CC1(CC(=O)O)Oc2cc3ccccc3cc2O1|18|244.246|2.8019000000000007|55.760000000000005|3|1|0.2142857142857142|2|3|2|18|0|0.8820735843442344|0.4962226649654711|2.498793706534901|0.2770207262527611|1|0|False|1|1
39810|3-[2-(4-chlorophenyl)-1,3-benzodioxol-2-yl]propanoic acid|O=C(O)CCC1(c2ccc(Cl)cc2)Oc2ccccc2O1|21|304.72900000000004|3.8290000000000015|55.760000000000005|3|1|0.1875|4|3|2|21|0|0.9324160899896216|0.6063949616233968|2.447494389662939|0.0070968839978809|1|0|False|1|1
39813|N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)acetamide;oxalic acid|CCN(CC)CCNC(=O)CC1(C)Oc2ccc([N+](=O)[O-])cc2O1|24|337.3760000000001|1.9303|93.94|6|1|0.5625|8|2|1|24|2|0.5752948770244478|0.5016113835287637|3.122308602182104|-1.3408771199702163|1|0|False|1|1
39814|N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)acetamide|CCN(CC)CCNC(=O)CC1(C)Oc2ccc([N+](=O)[O-])cc2O1|24|337.3760000000001|1.9303|93.94|6|1|0.5625|8|2|1|24|2|0.5752948770244478|0.5016113835287637|3.122308602182104|-1.3408771199702163|1|0|False|1|1
39823|N-[2-(diethylamino)ethyl]-2-(2-methyl-1,3-benzodioxol-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid|CCN(CC)CCNC(=O)CC1(C)Oc2ccccc2O1|21|292.379|2.0221|50.80000000000001|4|1|0.5625|7|2|1|21|0|0.8351564380996105|0.4894182422094778|2.5269612214751938|-0.917216927176038|1|0|False|1|1
39824|N-[2-(diethylamino)ethyl]-2-(2-methyl-1,3-benzodioxol-2-yl)acetamide|CCN(CC)CCNC(=O)CC1(C)Oc2ccccc2O1|21|292.379|2.0221|50.80000000000001|4|1|0.5625|7|2|1|21|0|0.8351564380996105|0.4894182422094778|2.5269612214751938|-0.917216927176038|1|0|False|1|1
39825|N-[2-(diethylamino)ethyl]-3-(2-methyl-1,3-benzodioxol-2-yl)propanamide|CCN(CC)CCNC(=O)CCC1(C)Oc2ccccc2O1|22|306.406|2.4122000000000003|50.80000000000001|4|1|0.5882352941176471|8|2|1|22|0|0.8011554247746319|0.4829040208219762|2.5015424638865085|-0.7402185236831272|1|0|False|1|1
39826|N-[2-(diethylamino)ethyl]-2-(2,5-dimethyl-1,3-benzodioxol-2-yl)acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid|CCN(CC)CCNC(=O)CC1(C)Oc2ccc(C)cc2O1|22|306.40600000000006|2.33052|50.80000000000001|4|1|0.5882352941176471|7|2|1|22|2|0.8398314923721891|0.4989538345792574|3.014583300741677|-0.9984304978898728|1|0|False|1|1
39827|N-[2-(diethylamino)ethyl]-2-(2,5-dimethyl-1,3-benzodioxol-2-yl)acetamide|CCN(CC)CCNC(=O)CC1(C)Oc2ccc(C)cc2O1|22|306.40600000000006|2.33052|50.80000000000001|4|1|0.5882352941176471|7|2|1|22|2|0.8398314923721891|0.4989538345792574|3.014583300741677|-0.9984304978898728|1|0|False|1|1
39833|1-(butoxymethyl)-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCCCOCN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O|23|318.37300000000005|2.1870000000000003|75.71000000000001|4|1|0.4705882352941176|7|2|1|23|2|0.6174557213398872|0.5354958656196357|2.9779690458162698|-0.2125507391459434|1|0|False|1|1
39837|[3-hydroxy-3-(4-phenylphenyl)propyl]-dimethylazanium;chloride|C[NH+](C)CCC(O)c1ccc(-c2ccccc2)cc1|19|256.369|1.9216000000000004|24.67|1|2|0.2941176470588235|5|2|2|19|2|0.8391645574679301|0.3276922563398921|3.127839193931056|0.0812202418141631|1|0|False|1|1
39838|3-(dimethylamino)-1-(4-phenylphenyl)propan-1-ol|CN(C)CCC(O)c1ccc(-c2ccccc2)cc1|19|255.361|3.338700000000002|23.47|2|1|0.2941176470588235|5|2|2|19|2|0.8854503236848482|0.3887672146765598|2.1490622708541327|-0.3615237145362579|1|0|False|1|1
39839|diethyl-[3-hydroxy-3-(4-phenylphenyl)propyl]azanium;chloride|CC[NH+](CC)CCC(O)c1ccc(-c2ccccc2)cc1|21|284.423|2.7018000000000013|24.67|1|2|0.3684210526315789|7|2|2|21|2|0.8026339233879162|0.3434308649660348|3.3131466913515286|-0.0264770472140428|1|0|False|1|1
39840|3-(diethylamino)-1-(4-phenylphenyl)propan-1-ol|CCN(CC)CCC(O)c1ccc(-c2ccccc2)cc1|21|283.415|4.118900000000004|23.47|2|1|0.3684210526315789|7|2|2|21|2|0.8259953592836116|0.404476803318371|2.2540174605822987|-0.4743290566783284|1|0|False|1|1
39841|[3-hydroxy-3-(4-phenylphenyl)propyl]-methyl-(2-phenylethyl)azanium;chloride|C[NH+](CCc1ccccc1)CCC(O)c1ccc(-c2ccccc2)cc1|26|346.494|3.534500000000002|24.67|1|2|0.25|8|3|3|26|4|0.6406845391559363|0.391349736350648|3.338559323933799|-0.0196031250243192|1|0|False|1|1
39842|3-[methyl(2-phenylethyl)amino]-1-(4-phenylphenyl)propan-1-ol|CN(CCc1ccccc1)CCC(O)c1ccc(-c2ccccc2)cc1|26|345.486|4.951600000000004|23.47|2|1|0.25|8|3|3|26|2|0.6241539168767095|0.458609994985292|2.282565353905285|-0.3192966377199345|1|0|False|1|1
39843|[3-[4-(4-chlorophenyl)phenyl]-3-hydroxypropyl]-dimethylazanium;chloride|C[NH+](C)CCC(O)c1ccc(-c2ccc(Cl)cc2)cc1|20|290.814|2.575000000000001|24.67|1|2|0.2941176470588235|5|2|2|20|2|0.8691399125217594|0.3430063106436035|3.1744147454316742|-0.162241919481745|1|0|False|1|1
39844|1-[4-(4-chlorophenyl)phenyl]-3-(dimethylamino)propan-1-ol|CN(C)CCC(O)c1ccc(-c2ccc(Cl)cc2)cc1|20|289.806|3.9921000000000033|23.47|2|1|0.2941176470588235|5|2|2|20|2|0.8994443437015838|0.4043897672601872|2.230594141036072|-0.5828486780146449|1|0|False|1|1
39845|(2-methyl-4,5-dihydroimidazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN=C2C)cc(OC)c1OC|20|278.308|1.5865999999999998|60.36|5|0|0.4285714285714285|4|2|1|20|0|0.8387827924645878|0.4185439741649615|2.3588053058809475|-0.570540933846795|1|0|False|1|1
39846|1,2-oxazolidin-3-yl-(3,4,5-triethoxyphenyl)methanone|CCOc1cc(C(=O)C2CCON2)cc(OCC)c1OCC|22|309.362|2.3589|66.02000000000001|6|1|0.5625|8|2|1|22|2|0.7436926830062738|0.4936450746265898|3.1664517382798127|-0.1486980394974999|1|0|False|1|1
39847|1,3-oxazolidin-3-yl-(3,4,5-triethoxyphenyl)methanone|CCOc1cc(C(=O)N2CCOC2)cc(OCC)c1OCC|22|309.362|2.3126|57.23|5|0|0.5625|7|2|1|22|0|0.7734021438116533|0.4468573829752872|2.3066578485018923|-1.0354130038928595|1|0|False|1|1
39851|4,5,6-trichloro-3H-1,3-benzoxazol-2-one|O=c1[nH]c2c(Cl)c(Cl)c(Cl)cc2o1|13|238.457|3.0813000000000006|46.0|2|1|0.0|0|2|2|13|0|0.7169749962421738|0.3432406715332347|2.886198870887947|-0.2847815239381538|1|0|False|1|1
39852|2-[(4-bromophenyl)sulfonylamino]benzoic acid|O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1|20|356.197|2.948100000000001|83.47|3|2|0.0|4|2|2|20|0|0.8823937279403311|0.6667720948426521|1.676215096090738|-1.44621603116789|1|0|False|1|1
39853|2-[(4-fluorophenyl)sulfonylamino]benzoic acid|O=C(O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1|20|295.291|2.3247|83.47|3|2|0.0|4|2|2|20|0|0.9063898834183964|0.6237322663148465|1.615188802384445|-1.69420362608689|1|0|False|1|1
39854|4-[(4-chlorophenyl)sulfonylamino]benzoic acid|O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1|20|311.746|2.8390000000000013|83.47|3|2|0.0|4|2|2|20|0|0.9091039345424452|0.6379054884256801|1.558646145041788|-1.4956355404353503|1|0|False|1|1
39855|diethyl-[2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC|22|329.44200000000006|-0.2467999999999979|76.91000000000001|4|2|0.5333333333333333|8|1|1|22|0|0.6896881941061915|0.5043247528847731|3.120315534500968|-1.2531082195182046|1|0|False|1|1
39859|4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;sulfuric acid|CC(C)(C)NCC(O)c1ccc(O)c(CO)c1|17|239.315|1.3059999999999998|72.72|4|4|0.5384615384615384|4|1|1|17|2|0.6389509580864461|0.334559720757098|2.735917345067607|0.5574664715004529|1|0|False|1|1
39860|1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one|CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21|27|372.5490000000002|6.264000000000007|46.53|3|1|0.7083333333333334|6|3|1|27|4|0.5991110663803345|0.4524237672470089|3.580985121179591|1.7220765165908702|0|0|False|1|1
39865|2-fluoro-N-(2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)benzamide;chloride|C[NH+]1CCc2c(cccc2NC(=O)c2ccccc2F)C1|21|285.34200000000004|1.6487999999999998|33.54|1|2|0.2352941176470588|2|3|2|21|2|0.864089716266118|0.3100751042573653|3.435389768274605|-1.4884908428314192|1|0|False|1|1
39866|2-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide|CN1CCc2c(cccc2NC(=O)c2ccccc2F)C1|21|284.33400000000006|3.065900000000001|32.34|2|1|0.2352941176470588|2|3|2|21|0|0.918915014368281|0.3697511283306749|1.9429174665860167|-1.669349283257086|1|0|False|1|1
39869|3-(2-chlorophenyl)-5,5-dimethylimidazolidine-2,4-dione|CC1(C)NC(=O)N(c2ccccc2Cl)C1=O|16|238.674|2.1748000000000003|49.41|2|1|0.2727272727272727|1|2|1|16|0|0.7627038184844211|0.2560142988890072|2.179965291090728|-1.1452134764096122|1|0|False|1|1
39870|2-(3-methoxy-5-phenylphenyl)acetic acid|COc1cc(CC(=O)O)cc(-c2ccccc2)c1|18|242.27400000000003|2.989300000000001|46.53|2|1|0.1333333333333333|4|2|2|18|0|0.8960661529271775|0.441124472367618|1.632901398842593|-0.1424850275048222|1|0|False|1|1
39871|2-(3-methoxy-5-propan-2-ylphenyl)acetic acid|COc1cc(CC(=O)O)cc(C(C)C)c1|15|208.257|2.4457000000000004|46.53|2|1|0.4166666666666667|4|1|1|15|0|0.8262409373568764|0.2999297395802946|1.8751665803423787|0.1363697298759666|1|0|False|1|1
39872|2-(3-butoxy-5-methylphenyl)acetic acid|CCCCOc1cc(C)cc(CC(=O)O)c1|16|222.284|2.801020000000001|46.53|2|1|0.4615384615384615|6|1|1|16|0|0.7527061878396841|0.3155917868650491|1.8074023215021795|-0.390310049548925|1|0|False|1|1
39873|2-[3-methyl-5-(2-methylpropoxy)phenyl]acetic acid|Cc1cc(CC(=O)O)cc(OCC(C)C)c1|16|222.284|2.6569200000000013|46.53|2|1|0.4615384615384615|5|1|1|16|0|0.8326876720102745|0.3125147299481094|1.913291588049585|-0.4011390310179543|1|0|False|1|1
39874|2-(3-cyclohexyl-5-methoxyphenyl)acetic acid|COc1cc(CC(=O)O)cc(C2CCCCC2)c1|18|248.32199999999995|3.3700000000000028|46.53|2|1|0.5333333333333333|4|2|1|18|0|0.8882090740375568|0.3151544482062248|1.9762642947701965|0.1563991825063166|1|0|False|1|1
39875|2-[3-(2-chlorophenyl)-5-methoxyphenyl]acetic acid|COc1cc(CC(=O)O)cc(-c2ccccc2Cl)c1|19|276.71900000000005|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.794392920302457|-0.3963669958948315|1|0|False|1|1
39876|2-[3-(4-chlorophenyl)-5-methoxyphenyl]acetic acid|COc1cc(CC(=O)O)cc(-c2ccc(Cl)cc2)c1|19|276.719|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.7198222381544177|-0.3985915794534631|1|0|False|1|1
39877|2-[3-methoxy-5-(4-methoxyphenyl)phenyl]acetic acid|COc1ccc(-c2cc(CC(=O)O)cc(OC)c2)cc1|20|272.29999999999995|2.9979000000000013|55.760000000000005|3|1|0.1875|5|2|2|20|0|0.9086876333146264|0.5978373385355434|1.7050811800068215|-0.09612732591559|1|0|False|1|1
39878|2-[3-methoxy-5-(4-methylphenyl)phenyl]acetic acid|COc1cc(CC(=O)O)cc(-c2ccc(C)cc2)c1|19|256.301|3.2977200000000018|46.53|2|1|0.1875|4|2|2|19|0|0.912562138276492|0.4487563763102627|1.7013911786478833|-0.2538950615585684|1|0|False|1|1
39881|1-(4-fluorophenyl)-2-hydroxy-4-(4-phenylpiperazin-1-yl)butan-1-one|O=C(c1ccc(F)cc1)C(O)CCN1CCN(c2ccccc2)CC1|25|342.41400000000004|2.581600000000001|43.78|4|1|0.35|6|3|2|25|2|0.8197600979418145|0.7073459869754236|2.4226966147883093|-1.05723788357132|1|0|False|1|1
39882|4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)-2-hydroxybutan-1-one|O=C(c1ccc(F)cc1)C(O)CCN1CCC(O)(c2ccc(Cl)cc2)CC1|27|391.8700000000001|3.3964000000000016|60.77|4|2|0.3809523809523809|6|3|2|27|2|0.7408261621913559|0.8114029471807029|2.7902496805306605|-0.5684903882900517|1|0|False|1|1
39883|1-(4-fluorophenyl)-2-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one|COc1ccccc1N1CCN(CCC(O)C(=O)c2ccc(F)cc2)CC1|27|372.44000000000005|2.590200000000001|53.01|5|1|0.3809523809523809|7|3|2|27|2|0.7574542923011003|0.7886186669226555|2.5134923694207174|-0.990958643017426|1|0|False|1|1
39884|1-(4-fluorophenyl)-2-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one|O=C(c1ccc(F)cc1)C(O)CCN1CCN(c2ccccn2)CC1|25|343.40200000000004|1.9766|56.67|5|1|0.3684210526315789|6|3|2|25|2|0.8130338254161533|0.77511753032405|2.579806230172924|-1.5101012180187203|1|0|False|1|1
39887|diethyl-[2-[2-(1H-indol-3-yl)-2-phenylacetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C(c1ccccc1)c1c[nH]c2ccccc12|26|351.4700000000001|2.7677000000000005|46.53|2|2|0.3181818181818182|8|3|3|26|2|0.6132043672906425|0.5480775859162165|3.558293175767636|-0.2154404626624615|1|0|False|1|1
39889|2-[2-(1H-indol-3-yl)-2-phenylacetyl]oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)C(c1ccccc1)c1c[nH]c2ccccc12|24|323.4160000000001|1.987500000000001|46.53|2|2|0.25|6|3|3|24|2|0.6816283921521814|0.5473972818106498|3.406661627417737|-0.1459270601358333|1|0|False|1|1
39892|N'-(2,6-diethylphenyl)-N,N-dimethylmethanimidamide|CCc1cccc(CC)c1N=CN(C)C|15|204.317|3.0328000000000017|15.6|1|0|0.4615384615384615|4|1|1|15|0|0.5434674639881498|0.1629244234559675|2.529398784845192|-0.6563117808663266|1|0|False|1|1
39894|3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-phenyldiazenylbutanamide|CC(=O)C(N=Nc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1|25|337.33900000000006|2.536199999999999|119.54|5|3|0.1176470588235294|5|3|3|25|2|0.4899101784501454|0.75007408578603|3.0109716418738994|-0.9199010338466718|1|0|True|1|1
39896|2,6-dichloro-3-(3,4-dichlorophenyl)phenol|Oc1c(Cl)ccc(-c2ccc(Cl)c(Cl)c2)c1Cl|17|307.991|5.672800000000001|20.23|1|1|0.0|1|2|2|17|0|0.7190487841411112|0.2653495681844547|2.064860227325505|-0.2233806706234764|0|0|False|1|1
39898|2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium|COc1cc2c[n+](C)c3c4cc(OC)c(OC)cc4ccc3c2cc1OC|27|364.4210000000001|4.005100000000003|40.8|4|0|0.2272727272727272|4|4|4|27|0|0.4053171713715714|0.5650806497637685|2.505582237141665|0.6917202484487073|1|0|False|1|1
39912|(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid|CC(C)Cc1ccc(C(C)C(=O)O)cc1|15|206.285|3.073200000000001|37.3|1|1|0.4615384615384615|4|1|1|15|2|0.8215995486924975|0.2372765469504949|2.1917554204925054|0.1372349832244066|1|0|False|1|1
39926|4-(2-methylpiperidin-1-yl)-1-phenylbutan-1-one|CC1CCCCN1CCCC(=O)c1ccccc1|18|245.366|3.523900000000003|20.31|2|0|0.5625|5|2|1|18|2|0.7396923300200153|0.2215025646813787|2.231486840106541|-0.9280966761349608|1|0|False|1|1
39927|bis(2-hydroxyethyl)azanium;2-(2,4,5-trichlorophenoxy)propanoate|CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]|15|268.503|2.1640000000000006|49.36|3|0|0.2222222222222222|3|1|1|15|2|0.7894485726330456|0.3146841278296391|3.0454231719717964|-1.0537599044492665|1|0|False|1|1
39929|2,3,7,8-tetrachlorodibenzofuran|Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.138622367391534|-0.2824238057304646|0|0|False|1|1
39931|(4-benzamido-4-phenylbutyl)-dimethylazanium;chloride|C[NH+](C)CCCC(NC(=O)c1ccccc1)c1ccccc1|22|297.422|2.0824|33.54|1|2|0.3157894736842105|7|2|2|22|2|0.8059108582484465|0.3715410107592564|3.038173680853368|-0.4229361715155365|1|0|False|1|1
39932|N-[4-(dimethylamino)-1-phenylbutyl]benzamide|CN(C)CCCC(NC(=O)c1ccccc1)c1ccccc1|22|296.41400000000004|3.499500000000002|32.34|2|1|0.3157894736842105|7|2|2|22|2|0.8478778000699961|0.4409822735473443|2.1571253292050176|-0.8127643857912045|1|0|False|1|1
39937|7-chloro-3-hydroxy-1-(2-hydroxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one|O=C1C(O)N=C(c2ccccc2)c2cc(Cl)ccc2N1CCO|23|330.77100000000013|1.8347|73.13|4|2|0.1764705882352941|3|3|2|23|2|0.901510310596114|0.7087315601241927|2.7881221338340207|-0.5054783952584608|1|0|False|1|1
39938|7-chloro-5-(2-chlorophenyl)-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1CCO|23|349.2170000000001|3.169700000000002|52.900000000000006|3|1|0.1764705882352941|3|3|2|23|0|0.9254965105294072|0.5923631323258889|2.3242664001927675|-0.7540470410290435|1|0|False|1|1
39939|2-(2-phenyl-1,3-benzoxazol-5-yl)propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccccc3)nc2c1|20|267.284|3.682900000000002|63.33|3|1|0.125|3|3|3|20|2|0.7857712836281269|0.6218657886688645|2.391824534326992|-0.8207984714925651|1|0|False|1|1
39940|2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc(F)cc3)nc2c1|21|285.274|3.822000000000002|63.33|3|1|0.125|3|3|3|21|2|0.794148684143279|0.6344423832646426|2.469745387570564|-1.1272064555699666|1|0|False|1|1
39941|2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1|21|301.729|4.336300000000002|63.33|3|1|0.125|3|3|3|21|2|0.7814855895675996|0.6461519512970494|2.463685935158569|-1.020213283065729|1|0|False|1|1
39942|2-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3cccc(Cl)c3)nc2c1|21|301.729|4.336300000000002|63.33|3|1|0.125|3|3|3|21|2|0.7814855895675996|0.6461519512970494|2.5242734188613056|-1.138976453981967|1|0|False|1|1
39943|2-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid|Cc1ccc(-c2nc3ccc(C(C)C(=O)O)cc3o2)cc1|21|281.311|3.9913200000000018|63.33|3|1|0.1764705882352941|3|3|3|21|2|0.7880009061011013|0.6320170389968254|2.4602783732289737|-0.8634369955424427|1|0|False|1|1
39944|2-[2-(4-acetylphenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(=O)c1ccc(-c2nc3cc(C(C)C(=O)O)ccc3o2)cc1|23|309.321|3.885500000000002|80.4|4|1|0.1666666666666666|4|3|3|23|2|0.739532738247884|0.8085570106947388|2.519090199662424|-0.7653531286108913|1|0|False|1|1
39946|2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc(Br)cc3)nc2c1|21|346.18|4.445400000000003|63.33|3|1|0.125|3|3|3|21|2|0.7612716691207776|0.6757048273085312|2.5266343054323617|-0.8910277937423478|1|0|False|1|1
39949|2-(2-phenyl-1,3-benzoxazol-6-yl)propan-1-ol|CC(CO)c1ccc2nc(-c3ccccc3)oc2c1|19|253.301|3.590600000000002|46.260000000000005|3|1|0.1875|3|3|3|19|2|0.7754851563720182|0.5716921568656097|2.464491874583736|-0.5645074525534423|1|0|False|1|1
39950|2-(2-phenyl-1,3-benzoxazol-6-yl)propanoic acid|CC(C(=O)O)c1ccc2nc(-c3ccccc3)oc2c1|20|267.284|3.682900000000002|63.33|3|1|0.125|3|3|3|20|2|0.7857712836281269|0.6218657886688645|2.4054350606427803|-0.7936450615932651|1|0|False|1|1
39951|2-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]propanoic acid|CC(C(=O)O)c1ccc2nc(-c3ccc(Cl)cc3)oc2c1|21|301.72900000000004|4.336300000000002|63.33|3|1|0.125|3|3|3|21|2|0.7814855895675996|0.6461519512970494|2.476835087700941|-0.9943528926854428|1|0|False|1|1
39952|2-[2-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc4c(c3)OCO4)nc2c1|23|311.293|3.411600000000001|81.79|5|1|0.1764705882352941|3|4|3|23|2|0.7979182381813463|0.7946421248576111|2.700949137599487|-0.5315582334295087|1|0|False|1|1
39953|2-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1|22|336.174|4.989700000000002|63.33|3|1|0.125|3|3|3|22|2|0.7317820389481796|0.6692773741018541|2.5927091519396583|-1.0773548189295592|1|0|False|1|1
39954|2-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1|22|336.174|4.989700000000002|63.33|3|1|0.125|3|3|3|22|2|0.7317820389481796|0.6692773741018541|2.6147631241969105|-1.1349798396561046|1|0|False|1|1
39955|2-[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1|24|335.281|4.701700000000002|63.33|3|1|0.1764705882352941|3|3|3|24|2|0.7532937583712842|0.6693581673069933|2.6552107000842025|-1.189725976356179|1|0|False|1|1
39956|2-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccccc3Cl)nc2c1|21|301.72900000000004|4.336300000000002|63.33|3|1|0.125|3|3|3|21|2|0.7814855895675996|0.6461519512970494|2.5196502115601334|-1.048047859009443|1|0|False|1|1
39957|2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1|24|335.281|4.701700000000002|63.33|3|1|0.1764705882352941|3|3|3|24|2|0.7532937583712842|0.6693581673069933|2.621251958825461|-1.0454219023423876|1|0|False|1|1
39958|2-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc(I)cc3)nc2c1|21|393.18|4.287500000000002|63.33|3|1|0.125|3|3|3|21|2|0.6749209469965323|0.7034911283473894|2.651984240243314|-1.127504682779205|1|0|False|1|1
39959|2-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3cccc(F)c3)nc2c1|21|285.274|3.8220000000000014|63.33|3|1|0.125|3|3|3|21|2|0.794148684143279|0.6344423832646426|2.535953471012545|-1.2145426111509663|1|0|False|1|1
39960|2-[2-(3,5-dichlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3cc(Cl)cc(Cl)c3)nc2c1|22|336.174|4.989700000000002|63.33|3|1|0.125|3|3|3|22|2|0.7317820389481796|0.6692773741018541|2.688805999354539|-0.9840027976367864|1|0|False|1|1
39961|2-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccccc3F)nc2c1|21|285.274|3.822000000000002|63.33|3|1|0.125|3|3|3|21|2|0.794148684143279|0.6344423832646426|2.5346251789656087|-1.1216903870246333|1|0|False|1|1
39962|2-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]propanoic acid|CC(C(=O)O)c1ccc2nc(-c3ccccc3Cl)oc2c1|21|301.72900000000004|4.336300000000002|63.33|3|1|0.125|3|3|3|21|2|0.7814855895675996|0.6461519512970494|2.5327993641025053|-1.0221874686291572|1|0|False|1|1
39964|2-[2-(4-nitrophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1|23|312.281|3.5911000000000017|106.47|5|1|0.125|4|3|3|23|2|0.5824672824801396|0.8079435526761729|2.600200536200885|-1.1330492959454044|1|0|False|1|1
39965|3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione|CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C|18|252.318|0.5131999999999994|60.13|6|0|0.75|2|2|1|18|0|0.7693492318119295|0.3262895944269574|2.6755027101363424|-0.69479877167745|1|0|False|1|1
39971|2,5-dichloro-4-(2,5-dichlorophenyl)phenol|Oc1cc(Cl)c(-c2cc(Cl)ccc2Cl)cc1Cl|17|307.991|5.672800000000002|20.23|1|1|0.0|1|2|2|17|0|0.7190487841411111|0.2653495681844547|2.067403705586376|-0.5784176556230822|0|0|False|1|1
39972|[1-carboxy-2-(4-chlorophenyl)ethyl]azanium;chloride|[NH3+]C(Cc1ccc(Cl)cc1)C(=O)O|13|200.645|0.5775999999999997|64.94|1|2|0.2222222222222222|3|1|1|13|2|0.7497923543273286|0.2472569366730541|3.0829626011479654|-0.3929866741156615|1|0|False|1|1
39973|N-(2-chloro-4-methylthiophen-3-yl)-4,5-dihydro-1H-imidazol-2-amine;hydrochloride|Cc1csc(Cl)c1NC1=NCCN1|13|215.709|2.08102|36.42|4|2|0.375|1|2|1|13|0|0.7528327808911782|0.3328192398228475|3.2552073175763923|-0.8956878775159923|1|0|False|1|1
39974|N-(2-chloro-4-methylthiophen-3-yl)-4,5-dihydro-1H-imidazol-2-amine|Cc1csc(Cl)c1NC1=NCCN1|13|215.709|2.08102|36.42|4|2|0.375|1|2|1|13|0|0.7528327808911782|0.3328192398228475|3.2552073175763923|-0.8956878775159923|1|0|False|1|1
39976|5-benzamido-N-(4-chlorophenyl)-3-methyl-1,2-thiazole-4-carboxamide|Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1|25|371.8490000000001|4.6095200000000025|71.09|4|2|0.0555555555555555|4|3|3|25|0|0.7030695649325095|0.8688274349369699|1.9598510194919176|-1.879175344720684|1|0|False|1|1
39978|1-[(4-tert-butylphenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine|CCCCSC(=Nc1cccnc1)SCc1ccc(C(C)(C)C)cc1|25|372.6030000000001|6.833300000000006|25.25|4|0|0.4285714285714285|6|2|2|25|0|0.3153886579073191|0.5321228628318624|2.74978774755259|-1.0397958490612362|0|0|False|1|1
39984|2-[4-(2,4-dichlorophenoxy)phenoxy]acetic acid|O=C(O)COc1ccc(Oc2ccc(Cl)cc2Cl)cc1|20|313.136|4.249100000000002|55.760000000000005|3|1|0.0714285714285714|5|2|2|20|0|0.8963541094591174|0.6272788883211389|1.6699811800068218|-0.944154371871085|1|0|False|1|1
39988|benzyl-[2-(3-methoxycarbonylphenyl)ethyl]-methylazanium;chloride|COC(=O)c1cccc(CC[NH+](C)Cc2ccccc2)c1|21|284.379|1.7305999999999997|30.74|2|1|0.2777777777777778|6|2|2|21|2|0.8190696967332691|0.4227771553317904|3.2054120759669127|-0.2333424235811095|1|0|False|1|1
39996|1H-indol-3-yl(phenyl)diazene|c1ccc(N=Nc2c[nH]c3ccccc23)cc1|17|221.26300000000003|4.583300000000002|40.51|2|1|0.0|2|3|3|17|0|0.6150595515734354|0.4042442851258646|2.2353054958677063|-0.5994373661494765|1|0|True|1|1
40001|2-[(3-acetamido-2,4,6-triiodophenyl)methyl]butanoic acid|CCC(Cc1c(I)cc(I)c(NC(C)=O)c1I)C(=O)O|20|612.9710000000001|4.1121000000000025|66.4|2|2|0.3846153846153846|5|1|1|20|2|0.4923169038246892|0.3978229823256679|3.4172449018137545|-0.0147691026443899|0|0|False|1|1
40011|diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;chloride|CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[NH+](CC)CC)cc1|34|469.6460000000004|4.759700000000003|69.07|4|2|0.5|16|2|2|34|0|0.2747418951321519|0.6347288412431873|2.7972751447624287|-0.727912336202544|1|0|False|1|1
40013|diethyl-methyl-[2-[4-[(2-propoxybenzoyl)amino]benzoyl]oxyethyl]azanium;bromide|CCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1|30|413.5380000000002|4.370900000000003|64.63|4|1|0.4166666666666667|11|2|2|30|0|0.4388201735673795|0.6110119859900209|2.305913593177751|-0.8480731087235733|1|0|False|1|1
40014|diethyl-methyl-[2-[4-[(2-propoxybenzoyl)amino]benzoyl]oxyethyl]azanium|CCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1|30|413.5380000000002|4.370900000000003|64.63|4|1|0.4166666666666667|11|2|2|30|0|0.4388201735673795|0.6110119859900209|2.305913593177751|-0.8480731087235733|1|0|False|1|1
40015|diethyl-methyl-[2-[4-[(2-prop-2-enoxybenzoyl)amino]benzoyl]oxyethyl]azanium;bromide|C=CCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1|30|411.5220000000002|4.146900000000003|64.63|4|1|0.3333333333333333|11|2|2|30|0|0.3427810987543114|0.6100520825337885|2.4215619448261023|-0.7744936770547733|1|0|False|1|1
40016|diethyl-methyl-[2-[4-[(2-prop-2-enoxybenzoyl)amino]benzoyl]oxyethyl]azanium|C=CCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1|30|411.5220000000002|4.146900000000003|64.63|4|1|0.3333333333333333|11|2|2|30|0|0.3427810987543114|0.6100520825337885|2.4215619448261023|-0.7744936770547733|1|0|False|1|1
40018|5-(carbamoyldiazenyl)-6-hydroxy-1-methyl-2,3-dihydroindole-2-sulfonic acid|CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O|20|300.29600000000005|0.7608000000000001|145.64999999999998|6|3|0.3|2|2|1|20|2|0.5425610507148133|0.3367085507357231|3.995162262537212|0.203992385292285|1|0|True|1|1
40019|2-methyl-1,5-dinitroanthracene-9,10-dione|Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1cccc([N+](=O)[O-])c1C2=O|23|312.23700000000014|2.5868200000000003|120.42|6|0|0.0666666666666666|2|3|2|23|0|0.5293567019387859|0.486453188585645|2.416944239475076|-0.5023407107595566|1|0|True|1|1
40020|3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(2,2-dimethoxyethyl)-1-methylurea|COC(CN(C)C(=O)Nc1nnc(C(C)(C)C)s1)OC|20|302.40000000000003|1.9182|76.58|6|1|0.75|5|1|1|20|0|0.8408973657106129|0.5051514151357672|2.7907901059865026|-2.048381620233135|1|0|False|1|1
40026|1-(4-hexylpiperazin-1-yl)-N-(2-methylpropyl)-1-phenylmethanimine|CCCCCCN1CCN(C(=NCC(C)C)c2ccccc2)CC1|24|329.5320000000001|4.287100000000004|18.84|2|0|0.6666666666666666|8|2|1|24|0|0.4024525165676897|0.2325015867117042|2.316927787267611|-0.6684106438557249|1|0|False|1|1
40028|N-methyl-3-(11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene)propan-1-amine;phosphoric acid|CNCCC=C1c2ccccc2C2CC2c2ccccc21|21|275.395|4.312300000000003|12.03|1|1|0.3|3|4|2|21|4|0.8229478476899434|0.2662427157041932|3.224251958232596|0.6118837572999573|1|0|True|1|1
40029|N-methyl-3-(11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylidene)propan-1-amine|CNCCC=C1c2ccccc2C2CC2c2ccccc21|21|275.395|4.312300000000003|12.03|1|1|0.3|3|4|2|21|4|0.8229478476899434|0.2662427157041932|3.224251958232596|0.6118837572999573|1|0|True|1|1
40045|2-(3-phenylphenyl)propanoic acid|CC(C(=O)O)c1cccc(-c2ccccc2)c1|17|226.275|3.5417000000000014|37.3|1|1|0.1333333333333333|3|2|2|17|2|0.8686530594285217|0.3252880685158988|2.0204984989137618|-0.1073305990826647|1|0|False|1|1
40052|triethyl-[2-(1-oxidopyridin-1-ium-3-carbonyl)oxyethyl]azanium;iodide|CC[N+](CC)(CC)CCOC(=O)c1ccc[n+]([O-])c1|19|267.349|1.3533|53.24|3|0|0.5714285714285714|7|1|1|19|0|0.3242233094349297|0.3436210130494365|3.039711073702032|-0.4812945717411105|1|0|False|1|1
40053|triethyl-[2-(1-oxidopyridin-1-ium-3-carbonyl)oxyethyl]azanium|CC[N+](CC)(CC)CCOC(=O)c1ccc[n+]([O-])c1|19|267.349|1.3533|53.24|3|0|0.5714285714285714|7|1|1|19|0|0.3242233094349297|0.3436210130494365|3.039711073702032|-0.4812945717411105|1|0|False|1|1
40059|(2-hydroxy-3,5-dipropylphenyl)methylazanium;chloride|CCCc1cc(C[NH3+])c(O)c(CCC)c1|15|208.325|2.0391000000000004|47.870000000000005|1|2|0.5384615384615384|5|1|1|15|0|0.7640038448179851|0.2602571318831505|2.990256195726994|0.5887127808121133|1|0|True|1|1
40060|2-(aminomethyl)-4,6-dipropylphenol|CCCc1cc(CN)c(O)c(CCC)c1|15|207.317|2.7559000000000013|46.25|2|2|0.5384615384615384|5|1|1|15|0|0.7795190563317115|0.3116362637959874|2.2627623870966005|0.57119027711348|1|0|True|1|1
40061|(2-butoxy-2-oxo-1-phenylethyl)azanium;chloride|CCCCOC(=O)C([NH3+])c1ccccc1|15|208.281|1.3128999999999995|53.94|2|1|0.4166666666666667|5|1|1|15|2|0.5856800181353945|0.312810796237723|2.98213179411888|-0.1910129381790399|1|0|False|1|1
40065|1,3,4,6-tetrachloro-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione|O=C1N(Cl)C2(c3ccccc3)N(Cl)C(=O)N(Cl)C2(c2ccccc2)N1Cl|26|432.0940000000001|4.782800000000003|47.10000000000001|2|0|0.125|2|4|2|26|0|0.641851148257441|0.389011415769024|3.366724343103465|-0.0834642422151731|1|1|False|1|1
40075|2-(3-phenoxyphenyl)acetonitrile|N#CCc1cccc(Oc2ccccc2)c1|16|209.248|3.5449800000000025|33.02|2|0|0.0714285714285714|3|2|2|16|0|0.7740456549346394|0.3116180268463255|1.7013569859866315|-0.8678005167935061|1|0|False|1|1
40082|2-[(2-ethoxy-2-oxoacetyl)amino]benzoic acid|CCOC(=O)C(=O)Nc1ccccc1C(=O)O|17|237.211|0.8864000000000001|92.7|4|2|0.1818181818181818|3|1|1|17|0|0.6010930155701275|0.4402608582577217|1.7493033711382149|-0.9013349944899058|1|0|False|1|1
40083|4-(4-methylpiperazin-1-yl)-3-nitrochromen-2-one|CN1CCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)CC1|21|289.2910000000001|1.4529999999999998|79.83|6|0|0.3571428571428571|2|3|2|21|0|0.4727727674218141|0.501077875254912|2.3548863844478145|-0.8830591184107617|1|0|False|1|1
40084|3-nitro-4-(4-phenylpiperazin-1-yl)chromen-2-one|O=c1oc2ccccc2c(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]|26|351.36200000000014|3.027800000000001|79.83|6|0|0.2105263157894736|3|4|3|26|0|0.4098919068246658|0.6474205764896143|2.22118025869443|-0.9046605854958538|1|0|False|1|1
40085|N-[4-(phenylsulfamoyl)phenyl]hexanamide|CCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1|24|346.45200000000006|4.006200000000002|75.27|3|2|0.2777777777777778|8|2|2|24|0|0.7093014770911482|0.6645857051999033|1.6335830302343606|-1.4412176331649504|1|0|False|1|1
40086|(4R,5S)-4,5-dihydrobenzo[a]pyrene-4,5-diol|OC1c2cccc3ccc4c5ccccc5cc(c4c23)C1O|22|286.33|4.226600000000004|40.46|2|2|0.1|0|5|4|22|4|0.4749473267064725|0.3472345486040208|3.0835400464139813|0.591323297098982|1|0|False|1|1
40087|1-phenyl-3-(thiadiazol-5-yl)urea|O=C(Nc1ccccc1)Nc1cnns1|15|220.257|2.1821|66.91|4|2|0.0|2|2|2|15|0|0.8147072804698393|0.5829114845274331|2.344075076845874|-2.0547632048315334|1|0|False|1|1
40089|(1R)-7-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-ol|COc1cc2c(cc1O)CCN(C)C2C|15|207.273|1.9497|32.7|3|1|0.5|1|2|1|15|2|0.7636446371098612|0.2726229998580576|2.7728827188039507|1.239163238805007|1|0|False|1|1
40091|(1R)-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-ol|COc1cc2c(cc1O)C(C)N(C)CC2|15|207.273|1.9497|32.7|3|1|0.5|1|2|1|15|2|0.7636446371098612|0.2726229998580576|2.771386658766428|1.2682193241836737|1|0|False|1|1
40093|6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-ol|COc1cc2c(cc1O)C(C)N(C)CC2|15|207.273|1.9497|32.7|3|1|0.5|1|2|1|15|2|0.7636446371098612|0.2726229998580576|2.771386658766428|1.2682193241836737|1|0|False|1|1
40096|N,N-dimethyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide;methanesulfonic acid|CN(C)S(=O)(=O)c1ccc2c(c1)C(N1CCNCC1)Cc1ccccc1S2|27|403.5730000000002|2.5905000000000014|52.650000000000006|5|1|0.4|3|4|2|27|2|0.8537831665030403|0.7412201593882062|3.039700161628509|-1.0683556139693262|1|0|False|1|1
40097|N,N-dimethyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide|CN(C)S(=O)(=O)c1ccc2c(c1)C(N1CCNCC1)Cc1ccccc1S2|27|403.5730000000002|2.5905000000000014|52.650000000000006|5|1|0.4|3|4|2|27|2|0.8537831665030403|0.7412201593882062|3.039700161628509|-1.0683556139693262|1|0|False|1|1
40098|5-[4-(3-hydroxypropyl)piperazin-1-yl]-N,N-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide;methanesulfonic acid|CN(C)S(=O)(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2|31|461.6530000000003|2.6853000000000007|64.09|6|1|0.4782608695652174|6|4|2|31|2|0.7137290058376508|0.806882318117002|3.024630375920359|-1.1344695598218324|1|0|False|1|1
40099|5-[4-(3-hydroxypropyl)piperazin-1-yl]-N,N-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide|CN(C)S(=O)(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2|31|461.6530000000003|2.6853000000000007|64.09|6|1|0.4782608695652174|6|4|2|31|2|0.7137290058376508|0.806882318117002|3.024630375920359|-1.1344695598218324|1|0|False|1|1
40100|N,N-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)benzo[b][1]benzothiepine-3-sulfonamide;methanesulfonate|CN(C)S(=O)(=O)c1ccc2c(c1)C(N1CC[NH+](C)CC1)=Cc1ccccc1S2|28|416.59200000000016|1.7299000000000009|45.06|4|1|0.3333333333333333|3|4|2|28|0|0.8278650476755007|0.6850065840161114|3.5942901152566264|-1.0099685457636431|1|0|True|1|1
40101|N,N-dimethyl-5-(4-methylpiperazin-1-yl)benzo[b][1]benzothiepine-3-sulfonamide|CN1CCN(C2=Cc3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1|28|415.5840000000002|3.147000000000002|43.86000000000001|5|0|0.3333333333333333|3|4|2|28|0|0.7705826323550192|0.6010820235652229|2.648674925383208|-1.2383915743315004|1|0|True|1|1
40103|8-chloro-6-(4-methylpiperazin-1-yl)-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine|CN1CCN(C2Cc3cccnc3Sc3ccc(Cl)cc32)CC1|23|345.89900000000017|3.730800000000003|19.37|4|0|0.3888888888888889|1|4|2|23|2|0.7836279038007213|0.3911453251621302|3.009532625753124|-0.841205387144039|1|0|False|1|1
40105|6-(4-methylpiperazin-1-yl)-8-propan-2-yl-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine|CC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1cccnc1S2|25|353.535|4.200800000000004|19.37|4|0|0.4761904761904761|2|4|2|25|2|0.8053965408651299|0.4236922011688424|3.081894691711385|-0.4526280301179038|1|0|False|1|1
40107|6-(4-methylpiperazin-1-yl)-8-propan-2-yl-[1]benzothiepino[2,3-b]pyridine|CC(C)c1ccc2c(c1)C(N1CCN(C)CC1)=Cc1cccnc1S2|25|351.51899999999995|4.415100000000004|19.37|4|0|0.3809523809523809|2|4|2|25|0|0.7974722586075328|0.4230345889370515|2.7963454669458745|-0.6432348077754321|1|0|False|1|1
40113|7-bromo-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1|20|349.61499999999995|3.892000000000001|41.46|2|1|0.0666666666666666|1|3|2|20|0|0.8335015886698923|0.3931615318370094|2.323431584865121|-0.5334772282134101|1|0|False|1|1
40118|9,10,10-trioxothioxanthene-3-carboxylic acid|O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O|20|288.28000000000003|1.762|88.50999999999999|4|1|0.0|1|3|2|20|0|0.7367416155174767|0.5725614158041448|2.193170061125702|-0.6401622854807949|1|0|False|1|1
40119|10,10-dioxo-3-(2H-tetrazol-5-yl)thioxanthen-9-one|O=C1c2ccccc2S(=O)(=O)c2cc(-c3nn[nH]n3)ccc21|22|312.31|1.2439|105.67|6|1|0.0|1|4|3|22|0|0.5666812121484731|0.6013784562368604|2.548033247296648|-1.2870834601836365|1|0|False|1|1
40121|(3-ethoxycarbonyl-5-hydroxy-2-phenyl-1-benzofuran-4-yl)methyl-dimethylazanium;chloride|CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+](C)C)c12|25|340.3990000000001|2.6266000000000007|64.11|4|2|0.25|5|3|3|25|0|0.7010199402843338|0.8488704325986351|3.0280400273854333|0.318246931030024|1|0|True|1|1
40123|N-phenyl-N-(2,4,4-trimethylpentan-2-yl)naphthalen-1-amine|CC(C)(C)CC(C)(C)N(c1ccccc1)c1cccc2ccccc12|25|331.5030000000001|7.192700000000007|3.24|1|0|0.3333333333333333|4|3|3|25|0|0.4886263827151226|0.4012783323808578|2.3556648625502685|-0.7400066867877676|0|0|False|1|1
40125|2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylethanamine|CCN(CCCl)CC1COc2ccccc2O1|17|255.745|2.3871|21.700000000000003|3|0|0.5384615384615384|5|2|1|17|2|0.7544696207373495|0.2758000820082714|2.753642808175927|-0.6708033677762822|1|0|False|1|1
40127|5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride|CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2|21|292.379|1.6990999999999998|70.58999999999999|4|3|0.5625|5|2|1|21|2|0.7723075202218123|0.4698576246320348|2.875903455277257|-0.3420804889452271|1|0|False|1|1
40128|7,9,11-trimethylbenzo[c]acridine|Cc1cc(C)c2nc3c(ccc4ccccc43)c(C)c2c1|21|271.36300000000006|5.466460000000004|12.89|1|0|0.15|0|4|4|21|0|0.3052358705913932|0.1818214185440696|2.1131605435090925|-0.4748635719797238|0|0|False|1|1
40129|8,10,12-trimethylbenzo[a]acridine|Cc1cc(C)c2nc3ccc4ccccc4c3c(C)c2c1|21|271.363|5.466460000000003|12.89|1|0|0.15|0|4|4|21|0|0.3052358705913932|0.1818214185440696|2.103599774278324|-0.5894871201342382|0|0|False|1|1
40130|4-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)-1,1-bis(4-fluorophenyl)butan-1-ol;chloride|OC(CCC[NH+]1CCC2(CC1)OCCO2)(c1ccc(F)cc1)c1ccc(F)cc1|29|404.477|2.4027000000000003|43.13000000000001|3|2|0.4782608695652174|6|4|2|29|0|0.7772393679499029|0.645398304500953|3.9713081023306938|-0.3643029258579689|1|0|False|1|1
40131|4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-bis(4-fluorophenyl)butan-1-ol|OC(CCCN1CCC2(CC1)OCCO2)(c1ccc(F)cc1)c1ccc(F)cc1|29|403.4690000000001|3.8198000000000025|41.93000000000001|4|1|0.4782608695652174|6|4|2|29|0|0.7963642298915039|0.7414798307785064|2.998963596836189|-0.7873438068967277|1|0|False|1|1
40132|3-hydroxy-3-(2-hydroxyiminopropyl)-1-methylindol-2-one|CC(CC1(O)C(=O)N(C)c2ccccc21)=NO|17|234.255|1.0908|73.13|4|2|0.3333333333333333|2|2|1|17|2|0.4567987839013616|0.4134236619785826|3.024518482191352|-0.0071419979552353|1|0|False|1|1
40140|N-[2-(diethylamino)ethyl]-2-phenylacetamide|CCN(CC)CCNC(=O)Cc1ccccc1|17|234.343|1.6870999999999996|32.34|2|1|0.5|7|1|1|17|0|0.7783589083300191|0.2863171904235321|1.666257927994403|-1.510112955987812|1|0|False|1|1
40144|3,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide|Cc1cc(C)cc(C(=O)NCc2ccccn2)c1|18|240.306|2.628440000000001|41.99|2|1|0.2|3|2|2|18|0|0.895705469004557|0.4053238425224023|1.7464018513312798|-1.9211564303183224|1|0|False|1|1
40145|3,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide|Cc1cc(C)cc(C(=O)NCc2cccnc2)c1|18|240.306|2.628440000000001|41.99|2|1|0.2|3|2|2|18|0|0.895705469004557|0.4053238425224023|1.7162715345892003|-1.6603252277196003|1|0|False|1|1
40146|3,5-dimethyl-N-(pyridin-4-ylmethyl)benzamide|Cc1cc(C)cc(C(=O)NCc2ccncc2)c1|18|240.306|2.628440000000001|41.99|2|1|0.2|3|2|2|18|0|0.895705469004557|0.4053238425224023|1.7380968739557154|-1.396874055920367|1|0|False|1|1
40149|1-(aziridin-1-yl)-2-(2-chlorophenoxy)ethanone|O=C(COc1ccccc1Cl)N1CC1|14|211.648|1.5609999999999995|29.31|2|0|0.3|3|2|1|14|0|0.7105575677142439|0.2100746216103806|1.5165906448637347|-2.0210863712779075|1|0|False|1|1
40155|8-ethyl-2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium|CCc1c2cc(OC)c(OC)cc2cc2c3cc(OC)c(OC)cc3cc[n+]12|28|378.4480000000001|4.328500000000004|41.02|4|0|0.2608695652173913|5|4|4|28|0|0.2944759541147618|0.5871175345358078|2.674495373289732|0.3117544354722892|1|0|True|1|1
40166|N-(1-oxo-5-phenyl-1-piperidin-1-ylpenta-2,4-dien-2-yl)benzamide|O=C(NC(=CC=Cc1ccccc1)C(=O)N1CCCCC1)c1ccccc1|27|360.4570000000001|4.026200000000004|49.41|2|1|0.217391304347826|5|3|2|27|0|0.6465019941139124|0.521228415889179|2.202010479851655|-0.7779853032294333|1|0|False|1|1
40168|N-[1-(2-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide|O=C(NC(=Cc1ccccc1Cl)C(=O)N1CCOCC1)c1ccccc1|26|370.83600000000007|2.9697000000000013|58.64|3|1|0.2|4|3|2|26|0|0.8416404243560262|0.6502210377685872|2.104231951002122|-1.6975222872757303|1|0|False|1|1
40171|N-[1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide|O=C(NC(=Cc1ccco1)C(=O)N1CCOCC1)c1ccccc1|24|326.3519999999999|1.9093|71.78|4|1|0.2222222222222222|4|3|2|24|0|0.8713561052890817|0.7348150073259998|2.2185413754185905|-1.740891439990646|1|0|False|1|1
40172|1,2,4-trichloro-5-(2,3,5-trichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.136302925991915|-0.8038531345517776|0|0|False|1|1
40174|[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]-methylazanium;chloride|C[NH2+]C(Cc1ccc(O)c(O)c1)C(=O)O|15|212.225|-0.7132999999999996|94.37000000000002|3|4|0.3|4|1|1|15|2|0.4956544661120154|0.2637341962981101|3.748904266646352|0.7413715588104801|1|0|True|1|1
40175|3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoic acid|CNC(Cc1ccc(O)c(O)c1)C(=O)O|15|211.217|0.3128999999999996|89.79|4|4|0.3|4|1|1|15|2|0.5381762532322778|0.3151440542667483|2.495183497415584|1.1080081905020869|1|0|True|1|1
40176|8-quinolin-8-ylquinoline|c1cnc2c(-c3cccc4cccnc34)cccc2c1|20|256.308|4.450000000000003|25.78|2|0|0.0|1|4|4|20|0|0.5025406820755283|0.2600274776548298|1.8686850531231336|-0.4835191852715801|1|0|False|1|1
40178|N-[3-(cyclohexylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide|O=C(NC1CCCCC1)C(=Cc1ccccc1)NC(=O)c1ccccc1|26|348.44600000000014|3.9064000000000014|58.2|2|2|0.2727272727272727|5|3|2|26|0|0.8051250664355072|0.5418916707506946|1.9368345501924065|-0.977199012803619|1|0|False|1|1
40179|N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide|CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1|28|377.4880000000002|3.5360000000000023|52.650000000000006|3|1|0.3043478260869565|5|3|2|28|0|0.8112082089813513|0.6570942317317183|2.116645621585741|-1.3096900483236031|1|0|True|1|1
40186|2,4-diisocyanato-1-[(4-isocyanatophenyl)methyl]benzene|O=C=Nc1ccc(Cc2ccc(N=C=O)cc2N=C=O)cc1|22|291.266|3.1793000000000013|88.28999999999999|6|0|0.0625|5|2|2|22|0|0.6256104032637018|0.594957953377526|3.1937519286153284|-0.36695956688725|1|0|False|1|1
40192|1-[2-(4-chlorophenyl)-1H-indol-3-yl]propan-2-amine|CC(N)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12|20|284.79|4.378000000000003|41.81|1|2|0.1764705882352941|3|3|3|20|2|0.7362855708317219|0.3980168629846238|2.4481686638816456|-0.345302620221955|1|0|False|1|1
40193|1-[2-(4-chlorophenyl)-1H-indol-3-yl]butan-2-amine|CCC(N)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12|21|298.81700000000006|4.768100000000002|41.81|1|2|0.2222222222222222|4|3|3|21|2|0.7156543935145535|0.426061736904638|2.51690515288999|-0.2565544855678762|1|0|False|1|1
40194|1-[2-(4-bromophenyl)-1H-indol-3-yl]propan-2-amine|CC(N)Cc1c(-c2ccc(Br)cc2)[nH]c2ccccc12|20|329.24100000000004|4.4871000000000025|41.81|1|2|0.1764705882352941|3|3|3|20|2|0.7304499597687174|0.4168959926568902|2.51332574890189|-0.2096578564324049|1|0|False|1|1
40195|1-[2-(4-bromophenyl)-1H-indol-3-yl]butan-2-amine|CCC(N)Cc1c(-c2ccc(Br)cc2)[nH]c2ccccc12|21|343.26800000000003|4.877200000000003|41.81|1|2|0.2222222222222222|4|3|3|21|2|0.696682393728628|0.4456314117301721|2.57880438365922|-0.1273689962444952|1|0|False|1|1
40196|1-[2-(4-methoxyphenyl)-1H-indol-3-yl]butan-2-amine|CCC(N)Cc1c(-c2ccc(OC)cc2)[nH]c2ccccc12|22|294.398|4.123300000000002|51.04|2|2|0.2631578947368421|5|3|3|22|2|0.74328873418248|0.5479248617367674|2.4921253292050167|-0.0059756855163363|1|0|False|1|1
40197|1-(2-phenyl-1H-indol-3-yl)butan-2-amine|CCC(N)Cc1c(-c2ccccc2)[nH]c2ccccc12|20|264.37200000000007|4.114700000000002|41.81|1|2|0.2222222222222222|4|3|3|20|2|0.7311215486266818|0.4104097437234563|2.4476334551702124|0.0303356517127299|1|0|False|1|1
40198|1-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-2-amine|COc1ccc(-c2[nH]c3ccccc3c2CC(C)N)cc1|21|280.371|3.733200000000002|51.04|2|2|0.2222222222222222|4|3|3|21|2|0.7647023673532537|0.5260562593498674|2.4224236144284514|-0.0785653947082428|1|0|False|1|1
40199|1-(2-phenyl-1H-indol-3-yl)propan-2-amine|CC(N)Cc1c(-c2ccccc2)[nH]c2ccccc12|19|250.34500000000003|3.7246000000000015|41.81|1|2|0.1764705882352941|3|3|3|19|2|0.7304743168292956|0.383034303612023|2.3755265598984217|-0.047983956487321|1|0|False|1|1
40204|6-chloro-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one|O=C1COc2ccc(Cl)cc2N1CC(O)CO|17|257.67299999999994|0.4185999999999999|70.0|4|2|0.3636363636363636|3|2|1|17|2|0.8233926696538784|0.4495525314859194|2.7302239899121226|-0.9958838485160824|1|0|False|1|1
40205|3-[ethyl(methyl)amino]benzo[f]chromen-1-one|CCN(C)c1cc(=O)c2c(ccc3ccccc32)o1|19|253.301|3.402300000000002|33.45|3|0|0.1875|2|3|3|19|0|0.6561995605216838|0.408140043722497|2.5231720204475927|0.0089392928034158|1|0|False|1|1
40224|7-methyl-7H-benzo[c]fluorene|CC1c2ccccc2-c2c1ccc1ccccc21|18|230.31|4.972000000000004|0.0|0|0|0.1111111111111111|0|4|3|18|2|0.5110781979796555|0.2582620956804393|2.373973359030288|0.2924287947738223|1|0|False|1|1
40228|1-(1-benzylindol-2-yl)-2-hydroxyethanone|O=C(CO)c1cc2ccccc2n1Cc1ccccc1|20|265.312|2.864600000000001|42.23|3|1|0.1176470588235294|4|3|3|20|0|0.7369806959770221|0.5936562212647077|1.9562730898211456|-0.592723103239525|1|0|False|1|1
40229|2-methoxy-1-(1-methylindol-2-yl)ethanone|COCC(=O)c1cc2ccccc2n1C|15|203.241|2.0074|31.23|3|0|0.25|3|2|2|15|0|0.7143745160543922|0.3691144114710147|2.124502349573147|-0.8112880830371533|1|0|False|1|1
40230|2-methoxy-1-(3-methyl-1H-indol-2-yl)ethanone|COCC(=O)c1[nH]c2ccccc2c1C|15|203.241|2.30542|42.09|2|1|0.25|3|2|2|15|0|0.7775915526239459|0.3889131622075504|2.0612748770456744|-0.65840160484112|1|0|True|1|1
40232|5-nitro-3,4-diphenylfuran-2-carboxylic acid|O=C(O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1|23|309.27700000000004|4.220000000000002|93.58|4|1|0.0|4|3|3|23|0|0.5749184684892814|0.7976170292199799|2.359612435695727|-0.1534636228143913|1|0|False|1|1
40234|1,2,3,4-tetrachloro-5-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.2133711952226847|-0.7254837891559056|0|0|False|1|1
40235|6-bromo-1,3-benzoxazol-2-amine|Nc1nc2ccc(Br)cc2o1|11|213.034|2.1725000000000003|52.05|3|1|0.0|0|2|2|11|0|0.7289410110282577|0.4187365391673467|2.3478966142128623|-0.990560866124618|1|0|False|1|1
40236|5,7-dibromo-1,3-benzoxazol-2-amine|Nc1nc2cc(Br)cc(Br)c2o1|12|291.93|2.9350000000000005|52.05|3|1|0.0|0|2|2|12|0|0.8118356829667995|0.4588841125396605|2.808817085883362|-0.2927529002078999|1|0|False|1|1
40240|(6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)F)C2SC1|29|470.4800000000001|0.2938000000000003|130.31|10|2|0.5384615384615384|7|3|1|29|4|0.423641358501966|0.3135146903580777|3.7611886062450415|-1.616899637917841|1|0|False|1|1
40241|1-[4-(dipropylamino)-3,5-dinitrophenyl]ethanone|CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)=O)cc1[N+](=O)[O-]|22|309.322|3.3320000000000016|106.59|6|0|0.5|8|1|1|22|0|0.4138981667034888|0.404996452231198|2.500832906258376|-0.8647713056748638|1|0|False|1|1
40245|1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-hydroxyimidazolidine-2,4-dione|O=C1NC(=O)N(N=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1O|23|354.14900000000006|2.457500000000001|95.14|5|2|0.0714285714285714|3|3|2|23|2|0.6538848162425235|0.7452211545512306|3.231820968893193|-0.9371106055448388|1|0|False|1|1
40247|(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3SC2)cc1|36|533.5640000000002|-0.5592999999999972|188.05|7|4|0.2272727272727272|8|4|2|36|6|0.1958614797585973|0.3534103813262049|3.972662552001321|-0.0326564720637666|0|0|False|1|1
40253|1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one|COc1c(C(=O)C=Cc2ccc(OC(C)C)cc2)c(OCCN(C)C)c(OC)c2occc12|33|453.5350000000003|5.073700000000005|70.37|7|0|0.3461538461538461|11|3|3|33|0|0.2963596247355649|0.4987366363162935|2.748531513625545|0.1722745527703667|0|0|False|1|1
40261|1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one|COc1c(C(=O)C=Cc2ccc(O)cc2)c(OCCN(C)C)c(OC)c2occc12|30|411.4540000000002|3.9921000000000015|81.37|7|1|0.2608695652173913|9|3|3|30|0|0.4210789005684677|0.6745283565491996|2.723360296474455|0.61215767390372|1|0|False|1|1
40263|1-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one|COc1c(C(=O)C=Cc2ccc(O)cc2)c(OCCN2CCCC2)c(OC)c2occc12|32|437.4920000000004|4.526300000000004|81.37|7|1|0.32|9|4|3|32|0|0.3891357225379651|0.6843808252964786|2.698422779185236|0.4020744111698594|1|1|False|1|1
40264|1,11-dimethylchrysene|Cc1cccc2c1cc(C)c1c3ccccc3ccc21|20|256.348|5.763040000000005|0.0|0|0|0.1|0|4|4|20|0|0.3506276823536388|0.2349734129231123|1.8660200394232689|0.07178385237609|0|0|False|1|1
40265|1,11-dimethyl-3,4-dihydrochrysene|CC1=CCCc2c1cc(C)c1c2ccc2ccccc21|20|258.36400000000003|5.650920000000005|0.0|0|0|0.2|0|4|3|20|0|0.456914952263285|0.2658043696503349|2.4241346282826832|0.77752306189029|0|0|False|1|1
40266|1,11-dimethyl-1,2,3,4-tetrahydrochrysene|Cc1cc2c(c3ccc4ccccc4c13)CCCC2C|20|260.37999999999994|5.741220000000004|0.0|0|0|0.3|0|4|3|20|2|0.4519568695234272|0.2663035389707154|2.687993136867826|0.536590774823835|0|0|False|1|1
40270|triethyl(2-phenoxyethyl)azanium;iodide|CC[N+](CC)(CC)CCOc1ccccc1|16|222.352|2.9419000000000013|9.23|1|0|0.5714285714285714|7|1|1|16|0|0.6445227677151614|0.1505256342904523|2.2805453984252555|-0.3866146692281187|1|0|False|1|1
40271|triethyl(2-phenoxyethyl)azanium|CC[N+](CC)(CC)CCOc1ccccc1|16|222.352|2.9419000000000013|9.23|1|0|0.5714285714285714|7|1|1|16|0|0.6445227677151614|0.1505256342904523|2.2805453984252555|-0.3866146692281187|1|0|False|1|1
40272|2-(1H-indol-3-yl)-N-phenylacetamide|O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1|19|250.301|3.3491000000000017|44.89|1|2|0.0625|3|3|3|19|0|0.735289121307878|0.3894889558238013|1.5866525149530872|-1.1327408317894805|1|0|False|1|1
40273|2-chloro-1,4-diethoxybenzene|CCOc1ccc(OCC)c(Cl)c1|13|200.665|3.1374000000000013|18.46|2|0|0.4|4|1|1|13|0|0.7436691015954564|0.2017155236387126|1.5152589807780572|-1.4149571753125847|1|0|False|1|1
40298|7-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-ol|COc1cc2c(cc1O)CCN(C)C2C|15|207.273|1.9497|32.7|3|1|0.5|1|2|1|15|2|0.7636446371098612|0.2726229998580576|2.7728827188039507|1.239163238805007|1|0|False|1|1
40300|2-ethylanthracene|CCc1ccc2cc3ccccc3cc2c1|16|206.288|4.555400000000003|0.0|0|0|0.125|1|3|3|16|0|0.5120669663475688|0.2628394880086627|1.6308594409784476|-0.2296605818040875|1|0|False|1|1
40303|1-(furan-3-yl)-7-hydroxy-4,8-dimethylnonane-1,6-dione|CC(CCC(=O)c1ccoc1)CC(=O)C(O)C(C)C|19|266.337|2.854700000000001|67.51|4|1|0.6|8|1|1|19|4|0.7345748920696554|0.4900564766960423|3.463995115217805|1.1348715702166106|1|0|False|1|1
40304|3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol;chloride|COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O|26|350.39400000000006|3.702100000000004|51.8|4|1|0.1904761904761904|3|4|4|26|0|0.452102442119858|0.6700802514014875|2.6047365495268853|0.98912294866135|1|0|False|1|1
40305|3,8,9-trimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2-ol|COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O|26|350.39400000000006|3.702100000000004|51.8|4|1|0.1904761904761904|3|4|4|26|0|0.452102442119858|0.6700802514014875|2.6047365495268853|0.98912294866135|1|0|False|1|1
40306|4-hydroxy-3,5-bis(3-methylbut-1-enyl)benzaldehyde|CC(C)C=Cc1cc(C=O)cc(C=CC(C)C)c1O|19|258.361|4.543100000000004|37.3|2|1|0.3529411764705882|5|1|1|19|0|0.7869777101029812|0.3093741743119103|3.1507168168276847|0.8970294393288789|1|0|False|1|1
40308|1-(bromomethyl)-2-methoxybenzene|COc1ccccc1CBr|10|201.063|2.5901000000000005|9.23|1|0|0.25|2|1|1|10|0|0.6678834089611803|0.1249418774026629|1.6486561798623267|-0.3736227013932|1|0|False|1|1
40314|2-(3-methyl-2-phenyl-2H-1,3-benzothiazol-5-yl)acetic acid|CN1c2cc(CC(=O)O)ccc2SC1c1ccccc1|20|285.368|3.554400000000002|40.540000000000006|3|1|0.1875|3|3|2|20|2|0.9359072110916656|0.5202395117249651|2.78084558695857|-0.4958333768313901|1|0|False|1|1
40315|3-(2-phenyl-1,3-benzothiazol-5-yl)propanoic acid|O=C(O)CCc1ccc2sc(-c3ccccc3)nc2c1|20|283.35200000000003|3.980500000000003|50.19|3|1|0.125|4|3|3|20|0|0.7875542409257533|0.6363205357502694|1.8650651322614653|-1.22132823418945|1|0|False|1|1
40316|2-(2-phenyl-1,3-benzothiazol-5-yl)propanoic acid|CC(C(=O)O)c1ccc2sc(-c3ccccc3)nc2c1|20|283.35200000000003|4.151400000000002|50.19|3|1|0.125|3|3|3|20|2|0.785167277914864|0.6038477036647425|2.4196358703593805|-1.3024782348520652|1|0|False|1|1
40318|2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-phenylpropanoic acid|O=NN(CCCl)C(=O)NC(Cc1ccccc1)C(=O)O|20|299.71400000000006|1.6141|99.07|4|2|0.3333333333333333|7|1|1|20|2|0.4537361436647059|0.5139600613185747|2.784429775401705|-0.151159609652835|1|0|False|1|1
40319|1,2,4-trichloro-5-phenoxybenzene|Clc1cc(Cl)c(Oc2ccccc2)cc1Cl|16|273.54600000000005|5.4391000000000025|9.23|1|0|0.0|2|2|2|16|0|0.6620962253800736|0.1919853673066554|1.6122069368867926|-0.92496687303605|0|0|False|1|1
40320|(2-amino-3H-benzimidazol-5-yl)-phenylmethanone|Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1|18|237.262|2.3761|71.77|3|2|0.0|2|3|3|18|0|0.6719816601639295|0.5664976954913385|1.9021704555777124|-0.6623220644673333|1|0|False|1|1
40321|2-([1,3]oxazolo[5,4-b]pyridin-2-yl)benzonitrile|N#Cc1ccccc1-c1nc2cccnc2o1|17|221.219|2.7614800000000006|62.71|4|0|0.0|1|3|3|17|0|0.6333948734131496|0.493551405085216|2.326579504917479|-1.497332308687065|1|0|False|1|1
40322|2-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzonitrile|N#Cc1ccccc1-c1nc2ncccc2o1|17|221.219|2.7614800000000006|62.71|4|0|0.0|1|3|3|17|0|0.6333948734131496|0.493551405085216|2.251070889532864|-1.7017525715086534|1|0|False|1|1
40330|2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[e][1]benzothiol-4-yl]ethanol|CCCCN(CCCC)CC(O)c1cc2ccc(C(F)(F)F)cc2c2ccsc12|29|423.544|7.008900000000007|23.47|3|1|0.4782608695652174|9|3|3|29|2|0.4001053246697055|0.5237923611695763|3.1297320950046865|-1.105881618600262|0|0|False|1|1
40331|4-(dimethylamino)-1-phenyl-3,4-dihydronaphthalene-2-sulfonic acid|CN(C)C1CC(S(=O)(=O)O)=C(c2ccccc2)c2ccccc21|23|329.42100000000005|3.340200000000002|57.61|3|1|0.2222222222222222|3|3|2|23|2|0.8775929062423554|0.5931292422091419|3.027713516970115|0.0581644636487913|1|0|False|1|1
40332|dimethyl-[(1S,4S)-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]azanium;chloride|C[NH+](C)C1CCC(c2ccccc2)c2ccccc21|19|252.38100000000003|2.797900000000001|4.44|0|1|0.3333333333333333|2|3|2|19|4|0.8380750511233227|0.3189054025253675|3.6485625689405534|0.3446377936042158|1|0|False|1|1
40335|(1S,4R)-4-(dimethylamino)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonitrile|CN(C)C1CCC(C#N)(c2ccccc2)c2ccccc21|21|276.38300000000004|3.892780000000003|27.03|2|0|0.3157894736842105|2|3|2|21|4|0.8316674511233272|0.295749576525411|3.3509276654286246|0.1867181448329333|1|0|False|1|1
40337|4-(dimethylamino)-N,N-dimethyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxamide|CN(C)C(=O)C1(c2ccccc2)CCC(N(C)C)c2ccccc21|24|322.452|3.4574000000000025|23.550000000000004|2|0|0.3809523809523809|3|3|2|24|4|0.8638704396135967|0.3246451852039742|3.3214142427867026|0.3838173434808627|1|0|False|1|1
40338|[(1R,4R)-4-methoxycarbonyl-4-phenyl-2,3-dihydro-1H-naphthalen-1-yl]-dimethylazanium;chloride|COC(=O)C1(c2ccccc2)CCC([NH+](C)C)c2ccccc21|23|310.41700000000003|2.1251|30.74|2|1|0.35|3|3|2|23|4|0.8805557492165001|0.4015412839999744|3.879542693709935|0.774298229203509|1|0|False|1|1
40341|2-[(3-iodobenzoyl)amino]acetic acid|O=C(O)CNC(=O)c1cccc(I)c1|14|305.071|1.1055999999999997|66.4|2|2|0.1111111111111111|3|1|1|14|0|0.8221065399859238|0.3360917291116461|1.813733217271084|-1.4036489634500715|1|0|False|1|1
40342|(1R,6R,8R)-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol;hydrochloride|CC(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1|26|347.5020000000001|4.454700000000004|23.47|2|1|0.5|1|5|2|26|6|0.8234489478476534|0.3428148356704955|3.72243009284084|0.9931380054049076|1|0|False|1|1
40344|7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21|22|318.73500000000007|2.611300000000001|52.900000000000006|3|1|0.125|1|3|2|22|2|0.8784655827246939|0.4935421853415967|2.827785066189344|-0.7021856616938363|1|0|False|1|1
40345|ethyl-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]azanium;chloride|CC[NH2+]CCC1(C)Oc2ccccc2O1|15|208.281|1.1474|35.07|2|1|0.5|4|2|1|15|0|0.7532168131047098|0.2728138659507717|3.649809684099086|0.1217447827020066|1|0|False|1|1
40346|N-ethyl-2-(2-methyl-1,3-benzodioxol-2-yl)ethanamine|CCNCCC1(C)Oc2ccccc2O1|15|207.273|2.1736000000000004|30.49|3|1|0.5|4|2|1|15|0|0.7674880801018561|0.3287883240387842|2.5912229220239524|0.0250055873028066|1|0|False|1|1
40348|N-[2-(1,3-benzodioxol-2-yl)ethyl]-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNCCC1Oc2ccccc2O1|19|264.369|2.1053999999999995|33.730000000000004|4|1|0.6|8|2|1|19|0|0.7291601155161889|0.414048614254611|2.463888943524518|-0.5287387732878369|1|0|False|1|1
40350|N',N'-diethyl-N-[2-(2-ethyl-1,3-benzodioxol-2-yl)ethyl]ethane-1,2-diamine|CCN(CC)CCNCCC1(CC)Oc2ccccc2O1|21|292.423|2.885600000000001|33.730000000000004|4|1|0.6470588235294118|9|2|1|21|0|0.7096649836618155|0.3828416022516777|2.7559128512014013|-0.4322416619546618|1|0|False|1|1
40352|N',N'-dimethyl-N-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]ethane-1,2-diamine|CN(C)CCNCCC1(C)Oc2ccccc2O1|18|250.342|1.7152999999999994|33.730000000000004|4|1|0.5714285714285714|6|2|1|18|0|0.7794409300251575|0.4199919660477763|2.609017235946665|-0.3927531241149389|1|0|False|1|1
40354|4-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]morpholine|CC1(CCN2CCOCC2)Oc2ccccc2O1|18|249.31|1.8963|30.930000000000003|4|0|0.5714285714285714|3|3|1|18|0|0.8183437724513457|0.3171103269324885|2.4430816088656453|-0.6347653336892165|1|0|False|1|1
40356|N-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]propan-2-amine|CC(C)NCCC1(C)Oc2ccccc2O1|16|221.3|2.562100000000001|30.49|3|1|0.5384615384615384|4|2|1|16|0|0.8472534474967732|0.3351237826068968|2.5883853984252543|-0.1274155172659875|1|0|False|1|1
40357|1-methyl-4-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperazin-4-ium;chloride|CN1CC[NH+](CCC2(C)Oc3ccccc3O2)CC1|19|263.361|0.3944000000000005|26.14|3|1|0.6|3|3|1|19|0|0.8545179707829166|0.3080049220379393|3.923565586881161|-0.0226359194883631|1|0|False|1|1
40358|1-methyl-4-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperazine|CN1CCN(CCC2(C)Oc3ccccc3O2)CC1|19|262.353|1.8115|24.94|4|0|0.6|3|3|1|19|0|0.8292375659629551|0.3054792345799821|2.4239037686993417|-0.4763249627632053|1|0|False|1|1
40359|2-[2-hydroxyethyl-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]amino]ethanol|CC1(CCN(CCO)CCO)Oc2ccccc2O1|19|267.325|0.8506999999999996|62.16000000000001|5|2|0.5714285714285714|7|2|1|19|0|0.7666859539842515|0.5099773012441973|2.7502027896783634|-0.2176665144297316|1|0|False|1|1
40360|benzyl-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]azanium;chloride|CC1(CC[NH2+]Cc2ccccc2)Oc2ccccc2O1|20|270.35200000000003|2.3277|35.07|2|1|0.2941176470588235|5|3|2|20|0|0.8463121895418815|0.4304184719983259|3.176203930984657|0.0558262379811049|1|0|False|1|1
40361|N-benzyl-2-(2-methyl-1,3-benzodioxol-2-yl)ethanamine|CC1(CCNCc2ccccc2)Oc2ccccc2O1|20|269.344|3.353900000000002|30.49|3|1|0.2941176470588235|5|3|2|20|0|0.8443196786160174|0.5138061030955762|2.236338741936418|-0.269320119224295|1|0|False|1|1
40363|N-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethyl]-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNCCC1(C)Oc2ccc(Cl)cc2O1|21|312.84100000000007|3.148900000000001|33.730000000000004|4|1|0.625|8|2|1|21|2|0.7477296072591475|0.440753065936818|3.125219963841749|-0.8310675897547284|1|0|False|1|1
40365|4-[2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethyl]morpholine|CC1(CCN2CCOCC2)Oc2ccc([N+](=O)[O-])cc2O1|21|294.307|1.8045|74.07000000000001|6|0|0.5714285714285714|4|3|1|21|2|0.6225176493789156|0.4088040362349717|3.044697460582297|-1.1622806387017235|1|0|False|1|1
40367|N-[2-(5,6-dibromo-2-methyl-1,3-benzodioxol-2-yl)ethyl]-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNCCC1(C)Oc2cc(Br)c(Br)cc2O1|22|436.1880000000001|4.020500000000002|33.730000000000004|4|1|0.625|8|2|1|22|0|0.6248984830551323|0.4878410016505576|2.952821970049305|-0.4411021494235862|1|0|False|1|1
40369|N',N'-diethyl-N-[(2-methyl-1,3-benzodioxol-2-yl)methyl]ethane-1,2-diamine|CCN(CC)CCNCC1(C)Oc2ccccc2O1|19|264.369|2.1053999999999995|33.730000000000004|4|1|0.6|7|2|1|19|0|0.7647966247419689|0.4282456133970648|2.647751507627081|-0.6510816732651052|1|0|False|1|1
40371|N',N'-diethyl-N-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]ethane-1,2-diamine|CCN(CC)CCNCCC1(C)Oc2ccccc2O1|20|278.396|2.4955|33.730000000000004|4|1|0.625|8|2|1|20|0|0.7408448790846613|0.4225542545701187|2.62001377109994|-0.5646585197307449|1|0|False|1|1
40372|dimethyl-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethyl]azanium;chloride|C[NH+](C)CCC1(c2ccccc2)Oc2ccccc2O1|20|270.35200000000003|1.8454|22.9|2|1|0.2941176470588235|4|3|2|20|0|0.9159773524575044|0.3773430412743681|3.295217652155364|0.15951687985418|1|0|False|1|1
40373|N,N-dimethyl-2-(2-phenyl-1,3-benzodioxol-2-yl)ethanamine|CN(C)CCC1(c2ccccc2)Oc2ccccc2O1|20|269.344|3.262500000000002|21.700000000000003|3|0|0.2941176470588235|4|3|2|20|0|0.8500541427987114|0.388947543170658|2.466506246319818|-0.11347447819582|1|0|False|1|1
40375|N-[2-(2,5-dimethyl-1,3-benzodioxol-2-yl)ethyl]-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNCCC1(C)Oc2ccc(C)cc2O1|21|292.423|2.8039200000000006|33.730000000000004|4|1|0.6470588235294118|8|2|1|21|2|0.7471136949763175|0.4303617698844381|3.104629090308503|-0.6665278989283476|1|0|False|1|1
40377|2-methyl-2-(2-morpholin-4-ylethyl)-1,3-benzodioxol-5-amine|CC1(CCN2CCOCC2)Oc2ccc(N)cc2O1|19|264.325|1.4785|56.95|5|1|0.5714285714285714|3|3|1|19|2|0.8379944044146949|0.460158482094429|3.052319007450869|-0.662506224008421|1|0|False|1|1
40378|2-(4-piperidin-1-ylphenyl)propan-2-ol|CC(C)(O)c1ccc(N2CCCCC2)cc1|16|219.32799999999995|2.904300000000001|23.47|2|1|0.5714285714285714|2|2|1|16|0|0.8264053607730288|0.2264077617035806|1.837120783040639|-0.5651253973816249|1|0|True|1|1
40383|4-(6-methyloctyl)phenol|CCC(C)CCCCCc1ccc(O)cc1|16|220.356|4.541200000000005|20.23|1|1|0.6|7|1|1|16|2|0.6687162769654076|0.2163692256917171|2.222217700113845|0.9544146378792002|1|0|False|1|1
40384|3-carboxy-3,5-dihydroxy-5-oxopentanoate;diethyl-[2-[2-(2-ethyl-2-phenylbutanoyl)oxyethoxy]ethyl]azanium|CC[NH+](CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1|24|336.496|2.2289000000000003|39.97|3|1|0.65|12|1|1|24|0|0.4699447520490735|0.3081535338029178|3.485253010649031|-0.3347809032242916|1|0|False|1|1
40385|2-(1H-benzimidazol-2-ylmethylamino)benzoic acid|O=C(O)c1ccccc1NCc1nc2ccccc2[nH]1|20|267.28799999999995|2.8732000000000006|78.00999999999999|3|3|0.0666666666666666|4|3|3|20|0|0.678866695876782|0.6075448918820128|1.8854237529511195|-1.3426864002938|1|0|False|1|1
40387|3-[4-(2-fluorophenyl)phenyl]-2-methylpropanoic acid|CC(Cc1ccc(-c2ccccc2F)cc1)C(=O)O|19|258.292|3.755900000000002|37.3|1|1|0.1875|4|2|2|19|2|0.906268678484558|0.355126694980453|2.1123552074772576|-0.4028568899647841|1|0|False|1|1
40389|(1R,4R)-4-(dimethylamino)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonitrile|CN(C)C1CCC(C#N)(c2ccccc2)c2ccccc21|21|276.38300000000004|3.892780000000003|27.03|2|0|0.3157894736842105|2|3|2|21|4|0.8316674511233272|0.295749576525411|3.3509276654286246|0.1867181448329333|1|0|False|1|1
40391|7-chloro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one|C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21|22|308.7680000000001|3.1572000000000022|32.67|2|0|0.1111111111111111|2|3|2|22|0|0.7844421215880344|0.3190943941220385|2.4206640165274163|-0.951165255239682|1|0|False|1|1
40393|N',N'-diethyl-N-methyl-N-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]ethane-1,2-diamine|CCN(CC)CCN(C)CCC1(C)Oc2ccccc2O1|21|292.423|2.8377000000000008|24.94|4|0|0.6470588235294118|8|2|1|21|0|0.7353956093969041|0.3361625667023895|2.6733150676290407|-0.5423477575274712|1|0|False|1|1
40395|N',N'-diethyl-N-[3-(2-methylbenzo[f][1,3]benzodioxol-2-yl)propyl]ethane-1,2-diamine|CCN(CC)CCNCCCC1(C)Oc2cc3ccccc3cc2O1|25|342.48300000000006|4.038800000000003|33.730000000000004|4|1|0.5238095238095238|9|3|2|25|0|0.6975087897343185|0.572498365685966|2.617195466945873|-0.3313953752501599|1|0|False|1|1
40399|(2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone|O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O|20|278.216|1.1511999999999996|138.45000000000002|7|6|0.0|2|2|2|20|0|0.357575955658407|0.2130281188744561|2.4693163759429613|0.71265174925935|0|0|True|1|1
40406|2-[2-(diethylamino)ethyl]-N,N'-diphenylpropanediamide|CCN(CC)CCC(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1|26|353.46600000000007|3.611900000000002|61.440000000000005|3|2|0.3333333333333333|9|2|2|26|0|0.677108352798234|0.582329009556331|2.002630321064492|-0.7696712574274538|1|0|False|1|1
40407|methyl-(2-oxo-1,2-diphenylethyl)azanium;chloride|C[NH2+]C(C(=O)c1ccccc1)c1ccccc1|17|226.299|1.8038|33.68|1|1|0.1333333333333333|4|2|2|17|2|0.7924451820780791|0.3282922746728495|2.9683288364333844|-0.233688859176047|1|0|False|1|1
40408|2-(methylamino)-1,2-diphenylethanone|CNC(C(=O)c1ccccc1)c1ccccc1|17|225.291|2.830000000000001|29.1|2|1|0.1333333333333333|4|2|2|17|2|0.8105803614286775|0.3844812722905774|2.172285194361171|-0.2835102428388116|1|0|False|1|1
40411|2-[bis(2-hydroxyethyl)amino]-5-nitrophenol|O=[N+]([O-])c1ccc(N(CCO)CCO)c(O)c1|17|242.231|0.0914|107.07|6|3|0.4|6|1|1|17|0|0.4818249968139603|0.4044267085035449|2.493302367793733|-1.0678737735860588|1|0|True|1|1
40413|2-naphthalen-2-yloxy-N-phenylpropanamide|CC(Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1|22|291.35|4.245800000000003|38.33|2|1|0.1052631578947368|4|3|3|22|2|0.780236788222283|0.4889966171176959|1.998065610798424|-1.266659731377036|1|0|False|1|1
40453|2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)isoindole-1,3-dione|O=C1CC(N2C(=O)c3ccccc3C2=O)C(=O)N1c1ccccc1|24|320.304|1.6147|74.76|4|0|0.1111111111111111|2|4|2|24|2|0.7880609710888947|0.5359683680321577|2.4401446984387896|-0.7602781005371916|1|0|False|1|1
40455|2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]acetic acid|Cc1ccc(C(=O)NCC(=O)O)cc1N(CCCl)CCCl|21|333.21500000000003|2.09342|69.64|3|2|0.4285714285714285|8|1|1|21|0|0.7150126326969614|0.4556156858623192|2.3756962520111173|-0.851880868893986|1|0|False|1|1
40457|2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]propanoic acid|Cc1ccc(C(=O)NC(C)C(=O)O)cc1N(CCCl)CCCl|22|347.2420000000001|2.481920000000001|69.64|3|2|0.4666666666666667|8|1|1|22|2|0.7091649531994486|0.4642201481666212|2.831247027845359|-0.8058257295381867|1|0|False|1|1
40459|2-amino-3-[1-[3-(dipropylamino)-4-methylbenzoyl]imidazol-4-yl]propanoic acid|CCCN(CCC)c1cc(C(=O)n2cnc(CC(N)C(=O)O)c2)ccc1C|27|372.4690000000001|2.46082|101.45|6|2|0.45|9|2|2|27|2|0.7010504739889003|0.6546090450790716|3.19086687059522|-0.5554935769052702|1|0|False|1|1
40460|3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione|CCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1|32|452.6240000000002|3.7943000000000016|61.34|6|1|0.44|9|4|3|32|0|0.3953448360930011|0.7588991558952612|2.385988541403382|-1.2925224951496814|1|0|False|1|1
40464|(5-amino-10-methylbenzo[a]phenoxazin-9-ylidene)-dimethylazanium;perchlorate|Cc1cc2nc3c(cc(N)c4ccccc43)oc-2cc1=[N+](C)C|23|304.37300000000005|3.008220000000001|55.06|3|1|0.1578947368421052|0|4|2|23|0|0.2350689939650137|0.4722623798630676|2.970945690133597|-0.1547838284755477|1|0|False|1|1
40466|2-(4-chlorophenyl)-1-nitroguanidine|NC(=Nc1ccc(Cl)cc1)N[N+](=O)[O-]|14|214.612|1.0675|93.55|3|2|0.0|2|1|1|14|0|0.3332638769535292|0.3435811547225675|2.4976566990524613|-1.26575482412525|1|0|False|1|1
40467|1,2,3-trichloro-4-(2-chlorophenyl)benzene|Clc1ccccc1-c1ccc(Cl)c(Cl)c1Cl|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590729|0.2607162371296719|1.8389369368867925|-0.8421468221006936|0|0|False|1|1
40468|1,2,4-trichloro-3-(2,3-dichlorophenyl)benzene|Clc1cccc(-c2c(Cl)ccc(Cl)c2Cl)c1Cl|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.0352294580947365|-0.6619655293610058|0|0|False|1|1
40469|1,2,5-trichloro-3-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2cc(Cl)cc(Cl)c2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|1.9779485216398864|-0.9669952844244176|0|0|False|1|1
40470|1,2,3-trichloro-4-(2,3-dichlorophenyl)benzene|Clc1cccc(-c2ccc(Cl)c(Cl)c2Cl)c1Cl|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.042333137024503|-0.715739794338947|0|0|False|1|1
40471|1,2,4,5-tetrachloro-3-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.2485317721457605|-0.617116902847061|0|0|False|1|1
40472|1,2,4,5-tetrachloro-3-(2,3,6-trichlorophenyl)benzene|Clc1ccc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.4302486224971006|0.2793108804048729|2.3947955038328246|-0.5046784063044789|0|0|False|1|1
40473|1,2,3-trichloro-4-(2,3,5-trichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.221563502914993|-0.7939837739462278|0|0|False|1|1
40474|1,2,4,5-tetrachloro-3-(2,3,5-trichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.4302486224971006|0.2793108804048729|2.4434520204475945|-0.5057337115262156|0|0|False|1|1
40475|1,2,4,5-tetrachloro-3-(2,4,5-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.4302486224971006|0.2793108804048729|2.315277042294362|-0.3394008753143158|0|0|False|1|1
40476|1,2,3,5-tetrachloro-4-(2,4,5-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2c(Cl)cc(Cl)c(Cl)c2Cl)cc1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.349240020447596|-0.4258871095681052|0|0|False|1|1
40477|1,2,4,5-tetrachloro-3-(2,3,4-trichlorophenyl)benzene|Clc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c(Cl)c1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.45736463583221|-0.3697270724456368|0|0|False|1|1
40478|1,2,3,5-tetrachloro-4-(2,3,4-trichlorophenyl)benzene|Clc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.414325251216825|-0.4296886349532157|0|0|False|1|1
40479|1,2,3-trichloro-5-(2,4,5-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.1488625413765305|-0.4832590634975556|0|0|False|1|1
40480|1,2,3,4,5-pentachloro-6-(2,3,6-trichlorophenyl)benzene|Clc1ccc(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1Cl|20|429.77200000000016|8.580799999999998|0.0|0|0|0.0|1|2|2|20|0|0.3143277454606898|0.2806248553675476|2.386651916670949|-0.4380882858926199|0|0|False|1|1
40481|1,2,3,4-tetrachloro-5-(2,3,5-trichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.429193251216825|-0.5925533935207|0|0|False|1|1
40482|1,2,3,4-tetrachloro-5-(2,3,5,6-tetrachlorophenyl)benzene|Clc1cc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c(Cl)c(Cl)c1Cl|20|429.77200000000016|8.580799999999998|0.0|0|0|0.0|1|2|2|20|0|0.3143277454606898|0.2806248553675476|2.5748493437230024|-0.223437108852365|0|0|False|1|1
40483|1,2,3,4,5-pentachloro-6-(2,4,5-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1Cl|20|429.77200000000016|8.580799999999998|0.0|0|0|0.0|1|2|2|20|0|0.3143277454606898|0.2806248553675476|2.352162749526114|-0.375471026954765|0|0|False|1|1
40485|1,2,3,4,5-pentachloro-6-(2,3,4-trichlorophenyl)benzene|Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl|20|429.77200000000016|8.580799999999998|0.0|0|0|0.0|1|2|2|20|0|0.3143277454606898|0.2806248553675476|2.4543159117703386|-0.3518072146089199|0|0|False|1|1
40487|N-dibutoxyphosphoryl-N-methylaniline|CCCCOP(=O)(OCCCC)N(C)c1ccccc1|20|299.35099999999994|4.8643000000000045|38.77|3|0|0.6|10|1|1|20|0|0.4564293607458919|0.259311802641875|2.569830355830998|-0.2495593514746899|1|0|False|1|1
40496|1,2,4,5-tetrachloro-3-(2,3-dichlorophenyl)benzene|Clc1cccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.281122156761146|-0.5277264195527833|0|0|False|1|1
40499|2-[(6,7-dichloro-1-oxo-2-propan-2-yl-2,3-dihydroinden-5-yl)oxy]acetic acid|CC(C)C1Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O|20|317.168|3.467800000000002|63.6|3|1|0.4285714285714285|4|2|1|20|2|0.9234019214948164|0.44484173872676|3.2033921609406955|0.4981129400938999|1|0|False|1|1
40500|1,2,3,4,5-pentachloro-6-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.3269975589091327|-0.5915247717852841|0|0|False|1|1
40502|1-[(dimethylamino)methyl]-2-methoxyanthracene-9,10-dione|COc1ccc2c(c1CN(C)C)C(=O)c1ccccc1C2=O|22|295.338|2.5322000000000005|46.61|4|0|0.2222222222222222|3|3|2|22|0|0.7447226615176324|0.5269568178824262|2.1644514782460256|0.22031303303325|1|0|True|1|1
40503|1-(diethylaminomethyl)-2-methoxyanthracene-9,10-dione|CCN(CC)Cc1c(OC)ccc2c1C(=O)c1ccccc1C2=O|24|323.39200000000005|3.312400000000002|46.61|4|0|0.3|5|3|2|24|0|0.7225411690552714|0.5900511639086986|2.2270054790761264|-0.0371428184266458|1|0|True|1|1
40504|2-methoxy-1-(pyrrolidin-1-ylmethyl)anthracene-9,10-dione|COc1ccc2c(c1CN1CCCC1)C(=O)c1ccccc1C2=O|24|321.376|3.0664000000000016|46.61|4|0|0.3|3|4|2|24|0|0.7436670222911047|0.5441922987680913|2.126232135093696|-0.0219879308982333|1|0|True|1|1
40505|(2-methoxyanthracen-1-yl)methyl-dimethylazanium;chloride|COc1ccc2cc3ccccc3cc2c1C[NH+](C)C|20|266.364|2.646100000000001|13.670000000000002|1|1|0.2222222222222222|3|3|3|20|0|0.7195635742391543|0.2958267797160019|2.873264783245688|0.112554152941355|1|0|False|1|1
40506|1-(2-methoxyanthracen-1-yl)-N,N-dimethylmethanamine|COc1ccc2cc3ccccc3cc2c1CN(C)C|20|265.356|4.063200000000003|12.47|2|0|0.2222222222222222|3|3|3|20|0|0.6620340266231417|0.2932929524811228|1.9807902893185627|-0.2411208004512449|1|0|False|1|1
40507|diethyl-[(2-methoxyanthracen-1-yl)methyl]azanium;chloride|CC[NH+](CC)Cc1c(OC)ccc2cc3ccccc3cc12|22|294.41800000000006|3.426300000000002|13.670000000000002|1|1|0.3|5|3|3|22|0|0.7118559668100457|0.3313712524385365|3.040288192351592|0.0614394115196409|1|0|False|1|1
40508|N-ethyl-N-[(2-methoxyanthracen-1-yl)methyl]ethanamine|CCN(CC)Cc1c(OC)ccc2cc3ccccc3cc12|22|293.4100000000001|4.843400000000004|12.47|2|0|0.3|5|3|3|22|0|0.6238734160893497|0.3268869983702064|2.0544662143296133|-0.4800331989998136|1|0|False|1|1
40509|1-[(2-methoxyanthracen-1-yl)methyl]pyrrolidin-1-ium;chloride|COc1ccc2cc3ccccc3cc2c1C[NH+]1CCCC1|22|292.4020000000001|3.1803000000000017|13.670000000000002|1|1|0.3|3|4|3|22|0|0.7320643160664763|0.3056350037174749|3.279163593873148|0.0963070448745909|1|0|False|1|1
40510|1-[(2-methoxyanthracen-1-yl)methyl]pyrrolidine|COc1ccc2cc3ccccc3cc2c1CN1CCCC1|22|291.39400000000006|4.597400000000004|12.47|2|0|0.3|3|4|3|22|0|0.6540123838191559|0.3019080558414002|1.9540312861808395|-0.4771837760444546|1|0|False|1|1
40511|1-[(2-methoxyanthracen-1-yl)methyl]piperidine|COc1ccc2cc3ccccc3cc2c1CN1CCCCC1|23|305.4210000000001|4.987500000000004|12.47|2|0|0.3333333333333333|3|4|3|23|0|0.6322284753285708|0.306456706995286|1.970641582928586|-0.4715640240859565|1|0|False|1|1
40513|2-nitrosoanthracene-9,10-diol|O=Nc1ccc2c(O)c3ccccc3c(O)c2c1|18|239.23|3.802100000000001|69.89|4|2|0.0|1|3|3|18|0|0.3851799355918973|0.6193317412059348|2.442119498390104|0.1618044626244611|1|0|False|1|1
40514|1-chloro-4-(trichloromethyldisulfanyl)benzene|Clc1ccc(SSC(Cl)(Cl)Cl)cc1|13|294.055|5.408000000000001|0.0|2|0|0.1428571428571428|2|1|1|13|0|0.5282198695161251|0.2649257453596294|2.824547881876958|-0.6374720340211616|0|0|False|1|1
40515|(trichloromethyldisulfanyl)benzene|ClC(Cl)(Cl)SSc1ccccc1|12|259.61|4.754600000000002|0.0|2|0|0.1428571428571428|2|1|1|12|0|0.5549520621762638|0.2555030669654017|2.7936618411281167|-0.2904163946065083|1|0|False|1|1
40517|1,2,4-trichloro-3-(2,3,5-trichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.211911579838068|-0.7897777413361722|0|0|False|1|1
40526|2-[4-(1,3-benzoxathiol-2-yl)phenyl]propanoic acid|CC(C(=O)O)c1ccc(C2Oc3ccccc3S2)cc1|20|286.352|4.058000000000003|46.53|3|1|0.1875|3|3|2|20|4|0.9239928626586492|0.5405778824290639|3.2064618241935614|0.059000069071635|1|0|False|1|1
40534|1-[(2R)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1|20|312.284|5.074800000000005|3.24|1|0|0.6470588235294118|3|4|1|20|4|0.7525330768952107|0.2437908760146182|3.870179050219514|-0.240337389040695|0|0|False|1|1
40536|1-[(2R)-3-(4-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1ccc(Cl)cc1|19|277.83899999999994|4.421400000000004|3.24|1|0|0.6470588235294118|3|4|1|19|4|0.7904241645881667|0.235067401546455|3.7351411360815314|-0.103136934202942|1|0|False|1|1
40538|N,N-dimethyl-1-(3-phenyl-2-bicyclo[2.2.2]octanyl)methanamine|CN(C)CC1C2CCC(CC2)C1c1ccccc1|18|243.394|3.7680000000000033|3.24|1|0|0.6470588235294118|3|4|1|18|4|0.7809033567683049|0.2262577226763686|3.678493811842815|0.1716395094070054|1|0|False|1|1
40545|2-fluoro-6H-thiochromeno[4,3-b]quinoline|Fc1ccc2c(c1)-c1nc3ccccc3cc1CS2|19|267.328|4.646600000000002|12.89|2|0|0.0625|0|4|3|19|0|0.5879057005450461|0.2449800027657543|2.27146597649155|-1.2497969044823742|1|0|False|1|1
40546|2-fluorothiochromeno[4,3-b]indole|Fc1ccc2scc3c4ccccc4nc-3c2c1|18|253.301|4.693400000000002|12.89|2|0|0.0|0|4|2|18|0|0.4426389594969581|0.2194826321856452|2.0865797220731928|-1.6407440038239776|1|0|False|1|1
40547|3-fluoro-6H-thiochromeno[4,3-b]quinoline|Fc1ccc2c(c1)SCc1cc3ccccc3nc1-2|19|267.32800000000003|4.646600000000003|12.89|2|0|0.0625|0|4|3|19|0|0.5879057005450461|0.2449800027657543|2.275293449019024|-1.0869810292000583|1|0|False|1|1
40548|3-fluoro-7-methyl-6H-thiochromeno[4,3-b]quinoline|Cc1c2c(nc3ccccc13)-c1ccc(F)cc1SC2|20|281.355|4.955020000000002|12.89|2|0|0.1176470588235294|0|4|3|20|0|0.5776746378703169|0.2487362937616633|2.365317121651385|-0.96729050671196|1|0|False|1|1
40549|3-fluorothiochromeno[4,3-b]indole|Fc1ccc2c3nc4ccccc4c-3csc2c1|18|253.301|4.693400000000001|12.89|2|0|0.0|0|4|2|18|0|0.4426389594969581|0.2194826321856452|2.092290607414266|-1.4609154398851445|1|0|False|1|1
40550|4-fluoro-6H-thiochromeno[4,3-b]quinoline|Fc1cccc2c1SCc1cc3ccccc3nc1-2|19|267.32800000000003|4.646600000000003|12.89|2|0|0.0625|0|4|3|19|0|0.5879057005450461|0.2449800027657543|2.3949538885794617|-0.9320763713166896|1|0|False|1|1
40551|4-fluoro-7-methyl-6H-thiochromeno[4,3-b]quinoline|Cc1c2c(nc3ccccc13)-c1cccc(F)c1SC2|20|281.355|4.955020000000002|12.89|2|0|0.1176470588235294|0|4|3|20|0|0.5776746378703169|0.2487362937616633|2.480851339158015|-0.8141542568746599|1|0|False|1|1
40552|4-fluorothiochromeno[4,3-b]indole|Fc1cccc2c3nc4ccccc4c-3csc12|18|253.301|4.693400000000001|12.89|2|0|0.0|0|4|2|18|0|0.4426389594969581|0.2194826321856452|2.1985637569062835|-1.2985123341152|1|0|False|1|1
40553|7-chloro-3-(dimethylamino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|CN(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O|22|313.78800000000007|3.0172000000000008|44.7|3|1|0.1764705882352941|2|3|2|22|2|0.9259936222438097|0.5074013876748954|2.857211291629689|-0.4982224969486364|1|0|False|1|1
40554|N-hydroxy-N-(morpholin-4-ium-4-ylmethyl)benzamide;chloride|O=C(c1ccccc1)N(O)C[NH+]1CCOCC1|17|237.279|-0.6093999999999995|54.21000000000001|3|2|0.4166666666666667|3|2|1|17|0|0.5445663969016347|0.355270681618738|3.675167366769912|-0.4335402951074705|1|0|False|1|1
40556|(2-bromo-1-propoxyethyl)benzene|CCCOC(CBr)c1ccccc1|13|243.144|3.5492000000000026|9.23|1|0|0.4545454545454545|5|1|1|13|2|0.7183754600261353|0.1532992056139752|2.506811843797207|-0.1494461555415384|1|0|False|1|1
40567|1,4-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione|CN(C)CCCNc1ccc(NCCCN(C)C)c2c1C(=O)c1ccccc1C2=O|30|408.54600000000016|3.1892000000000014|64.68|6|2|0.4166666666666667|10|3|2|30|0|0.5025178200244113|0.6146370200619425|2.416435571199729|-0.3743052301403599|1|0|True|1|1
40568|diethyl-[2-(10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethyl]azanium;methanesulfonate|CC[NH+](CC)CCn1nc2c3c(c(C)ccc31)Sc1ccccc1-2|24|338.50000000000006|3.4010200000000017|22.26|3|1|0.35|5|4|3|24|0|0.6024190459190427|0.56540731420345|3.641414743789349|-0.9926828607757456|1|0|False|1|1
40569|(4-ethoxyphenyl)-(4-methoxyphenyl)methanone|CCOc1ccc(C(=O)c2ccc(OC)cc2)cc1|19|256.301|3.324900000000002|35.53|3|0|0.1875|5|2|2|19|0|0.76970011717314|0.4410306759901525|1.4209130460886217|-0.5983612926422525|1|0|False|1|1
40570|N-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydroxylamine|COc1cc(C(C)=NO)cc(OC)c1OC|16|225.244|1.9106|60.28|5|1|0.3636363636363636|4|1|1|16|0|0.4827897619098008|0.4740621008243939|2.041078707906472|0.022912767251875|1|0|False|1|1
40576|N-[(9-methylcarbazol-3-yl)methyl]formamide|Cn1c2ccccc2c2cc(CNC=O)ccc21|18|238.29|2.5775|34.03|2|1|0.1333333333333333|3|3|3|18|0|0.6990673485584822|0.4211600660583677|2.137831994039251|-0.4590141030539221|1|0|False|1|1
40577|N-[1-(9-ethylcarbazol-3-yl)ethyl]formamide|CCn1c2ccccc2c2cc(C(C)NC=O)ccc21|20|266.344|3.621400000000002|34.03|2|1|0.2352941176470588|4|3|3|20|2|0.7189340221042776|0.4610095256651444|2.639806720561808|-0.7724275003031548|1|0|False|1|1
40578|N-[1-(9-propylcarbazol-3-yl)ethyl]formamide|CCCn1c2ccccc2c2cc(C(C)NC=O)ccc21|21|280.371|4.0115000000000025|34.03|2|1|0.2777777777777778|5|3|3|21|2|0.7038771693988748|0.4803045043128472|2.6700320759669136|-0.7561574409702427|1|0|False|1|1
40579|N-[(9-ethylcarbazol-3-yl)-phenylmethyl]formamide|CCn1c2ccccc2c2cc(C(NC=O)c3ccccc3)ccc21|25|328.415|4.649800000000004|34.03|2|1|0.1363636363636363|5|4|4|25|2|0.5316594994178669|0.4481799423944603|2.649110892975875|-0.7605688698153839|1|0|False|1|1
40580|N-phenyladamantan-2-amine|c1ccc(NC2C3CC4CC(C3)CC2C4)cc1|17|227.351|3.923200000000003|12.03|1|1|0.625|2|5|1|17|0|0.8070649206634946|0.1656326377882458|3.292759891011696|-0.3818498988975353|1|0|False|1|1
40581|N-benzyladamantan-2-amine;hydrochloride|c1ccc(CNC2C3CC4CC(C3)CC2C4)cc1|18|241.378|3.600900000000003|12.03|1|1|0.6470588235294118|3|5|1|18|0|0.8522966306393123|0.1813665224808719|3.2502226114828128|-0.45308380667845|1|0|False|1|1
40582|N-benzyladamantan-2-amine|c1ccc(CNC2C3CC4CC(C3)CC2C4)cc1|18|241.378|3.600900000000003|12.03|1|1|0.6470588235294118|3|5|1|18|0|0.8522966306393123|0.1813665224808719|3.2502226114828128|-0.45308380667845|1|0|False|1|1
40586|2-(9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid|CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O|22|302.28200000000004|1.7199|100.9|5|2|0.3125|2|3|1|22|4|0.8623104048080403|0.454442190552675|3.526564325260136|1.6625296892550088|1|0|True|1|1
40589|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one|CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CC|26|377.9200000000002|2.492800000000001|46.3|6|0|0.5789473684210527|7|3|2|26|0|0.743339931922439|0.5998548292281342|2.328621173455346|-2.184236206959492|1|0|False|1|1
40594|2-[ethoxy(phenyl)methyl]-5,5-dimethyl-1,4-dihydroimidazole|CCOC(C1=NCC(C)(C)N1)c1ccccc1|17|232.32700000000008|2.544500000000001|33.62|3|1|0.5|4|2|1|17|2|0.8651854464059662|0.3471101119976419|3.326992729682992|-0.1780417796237588|1|0|False|1|1
40595|2-[(3,4-dichlorophenyl)-ethoxymethyl]-5,5-dimethyl-1,4-dihydroimidazole|CCOC(C1=NCC(C)(C)N1)c1ccc(Cl)c(Cl)c1|19|301.21700000000004|3.851300000000003|33.62|3|1|0.5|4|2|1|19|2|0.9161147318976632|0.3767028617175975|3.495424203792989|-0.5719408824164683|1|0|False|1|1
40596|1,5-dimethyl-2-phenyl-4-(7H-purin-6-ylamino)pyrazol-3-one|Cc1c(Nc2ncnc3nc[nH]c23)c(=O)n(-c2ccccc2)n1C|24|321.34400000000005|1.89432|93.42000000000002|7|2|0.125|3|4|4|24|0|0.6008910087606865|0.5819391668214265|2.5556695932876767|-1.389013096250846|1|0|False|1|1
40597|N-(1-benzylpiperidin-1-ium-4-yl)benzamide;chloride|O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1|22|295.406|1.6639|33.54|1|2|0.3157894736842105|4|3|2|22|0|0.8836362899848855|0.3569884155801756|2.919025132334685|-0.5594045809671361|1|0|False|1|1
40598|N-(1-benzylpiperidin-4-yl)benzamide|O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1|22|294.398|3.0810000000000013|32.34|2|1|0.3157894736842105|4|3|2|22|0|0.9395977965968726|0.4256257155804013|1.525109392689716|-1.2805852250844092|1|0|False|1|1
40600|5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid|O=S(=O)(O)c1cc(N=C=S)ccc1C=Cc1ccc(N=C=S)cc1S(=O)(=O)O|28|454.53200000000015|3.8190000000000026|133.45999999999998|8|2|0.0|6|2|2|28|0|0.2911831453246804|0.5830061120489574|3.289096208630274|-0.2668808517604999|1|0|False|1|1
40601|2,3,5,6-tetranitroaniline|Nc1c([N+](=O)[O-])c([N+](=O)[O-])cc([N+](=O)[O-])c1[N+](=O)[O-]|19|273.117|0.9015999999999996|198.58|9|1|0.0|4|1|1|19|0|0.4693397906044326|0.2311276233514286|2.9008325973706715|-0.5236758375711947|0|0|False|1|1
40602|1,1-diphenylhepta-2,4-diyne-1,7-diol|OCCC#CC#CC(O)(c1ccccc1)c1ccccc1|21|276.33500000000004|2.3117|40.46|2|2|0.1578947368421052|3|2|2|21|0|0.844628750959488|0.4212739991533856|2.6042653102177926|0.2779389934272809|1|0|False|1|1
40605|N-[5-(7H-purin-6-ylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide|CC(=O)Nc1nnc(Sc2ncnc3nc[nH]c23)s1|19|293.33700000000005|1.3139999999999994|109.34|8|2|0.1111111111111111|3|3|3|19|0|0.5531660522850685|0.5354582736724257|2.7677012512168258|-2.1923002884099105|1|0|False|1|1
40606|3-(4-nitrophenyl)aniline|Nc1cccc(-c2ccc([N+](=O)[O-])cc2)c1|16|214.224|2.844000000000001|69.16|3|1|0.0|2|2|2|16|0|0.4744096606875154|0.497753603193881|1.6646746291944847|-1.0816627899238562|1|0|False|1|1
40609|2-[(2-chlorophenyl)methylidenehydrazinylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one|COc1ccc(CCN2C(=O)CSC2=NN=Cc2ccccc2Cl)cc1OC|28|417.9180000000001|3.8652000000000033|63.49|6|0|0.25|7|3|2|28|0|0.506485018109507|0.666715528121602|2.509336390816509|-1.2714292868963928|1|0|False|1|1
40610|2-[(4-chlorophenyl)methylidenehydrazinylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one|COc1ccc(CCN2C(=O)CSC2=NN=Cc2ccc(Cl)cc2)cc1OC|28|417.9180000000001|3.8652000000000015|63.49|6|0|0.25|7|3|2|28|0|0.5064850181095071|0.666715528121602|2.459813890816509|-1.1970355339419645|1|0|False|1|1
40613|3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one|COc1ccc(CCN2C(=O)CSC2=NN=Cc2ccc(N(C)C)cc2)cc1OC|30|426.5420000000002|3.277800000000002|66.73|7|0|0.3181818181818182|8|3|2|30|0|0.4787544570643642|0.5780374429385094|2.5693391911092327|-1.1765659680656666|1|0|False|1|1
40618|2-[(6,7-dichloro-2,2-dimethyl-1-oxo-3H-inden-5-yl)oxy]acetic acid|CC1(C)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O|19|303.1410000000001|3.2218000000000018|63.6|3|1|0.3846153846153846|3|2|1|19|0|0.9308923854841172|0.4152565858595655|2.640064635832209|0.5033426546587105|1|0|False|1|1
40625|1,5-bis(methylsulfonyl)naphthalene|CS(=O)(=O)c1cccc2c(S(C)(=O)=O)cccc12|18|284.358|1.6468|68.28|4|0|0.1666666666666666|2|2|2|18|0|0.8405405947620526|0.5133680233248489|2.0248904259919147|-0.7233419425713112|1|0|False|1|1
40627|2-[3-(4-chlorophenyl)-5-hydroxyphenyl]acetic acid|O=C(O)Cc1cc(O)cc(-c2ccc(Cl)cc2)c1|18|262.692|3.339700000000001|57.53|2|2|0.0714285714285714|3|2|2|18|0|0.8919041268176598|0.4564037364166262|1.831786195222684|0.0051441920013888|1|0|False|1|1
40634|6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid|Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2|18|250.29399999999995|2.48576|66.76|3|2|0.5|1|2|1|18|2|0.8032006897987243|0.3429172325775187|3.175887727680504|1.5614316152001888|1|0|False|1|1
40660|6-methyl-3-propan-2-yl-2-propoxybenzoic acid|CCCOc1c(C(C)C)ccc(C)c1C(=O)O|17|236.311|3.6054200000000014|46.53|2|1|0.5|5|1|1|17|0|0.8491321007124107|0.3192124732172695|2.1353004279944017|-0.0853846139727882|1|0|False|1|1
40664|2-[(dimethylamino)methyl]-1-phenylbutan-1-one|CCC(CN(C)C)C(=O)c1ccccc1|15|205.301|2.4571000000000005|20.31|2|0|0.4615384615384615|5|1|1|15|2|0.6881544440660222|0.210720711383787|2.408860579967177|-0.5774836037533865|1|0|False|1|1
40665|1-(4-chlorophenyl)-3-(dimethylamino)-2,2-dimethylpropan-1-ol|CN(C)CC(C)(C)C(O)c1ccc(Cl)cc1|16|241.762|2.9612000000000016|23.47|2|1|0.5384615384615384|4|1|1|16|2|0.8763222304705746|0.2639185178953357|2.766817480333625|-0.6059642085056187|1|0|False|1|1
40666|1-(4-cyclohexylphenyl)-3-(dimethylamino)-2,2-dimethylpropan-1-ol|CN(C)CC(C)(C)C(O)c1ccc(C2CCCCC2)cc1|21|289.463|4.355500000000004|23.47|2|1|0.6842105263157895|5|2|1|21|2|0.8705247244300134|0.2865673398568541|2.823693906205639|-0.1768427571402095|1|0|False|1|1
40669|benzyl(2-propylpentyl)azanium;chloride|CCCC(CCC)C[NH2+]Cc1ccccc1|16|220.38|2.966400000000001|16.61|0|1|0.6|8|1|1|16|0|0.6934514930778269|0.1795820815876471|3.1169835924051874|0.1548760222974437|1|0|False|1|1
40670|N-benzyl-2-propylpentan-1-amine|CCCC(CCC)CNCc1ccccc1|16|219.372|3.992600000000003|12.03|1|1|0.6|8|1|1|16|0|0.6967617883526016|0.1865373773028728|1.8872193783583668|0.0483267415900687|1|0|False|1|1
40673|N-[4-(acridin-10-ium-9-ylamino)phenyl]butane-1-sulfonamide;chloride|CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1|29|406.5310000000001|5.092500000000004|72.34|3|2|0.1739130434782608|7|4|4|29|0|0.4198489850832596|0.7025450315396755|2.992142394048699|-0.9066389827841932|0|1|True|1|1
40674|N-[4-(acridin-9-ylamino)phenyl]butane-1-sulfonamide|CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|29|405.52300000000014|5.673400000000004|71.09|4|2|0.1739130434782608|7|4|4|29|0|0.388483095812649|0.8136069367375242|2.090266569872874|-1.0500091532313651|0|1|True|1|1
40676|N-[9-[4-(ethylsulfonylamino)anilino]acridin-3-yl]acetamide|CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1|31|434.5210000000002|4.851600000000003|100.19|5|3|0.1304347826086956|6|4|4|31|0|0.3767133092415692|0.7600498662598646|2.2182895427632374|-1.3441335075788907|1|1|True|1|1
40678|(3-acetamidoacridin-9-yl)-[4-(propylsulfonylamino)phenyl]azanium;methanesulfonate|CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1|32|449.55600000000015|4.024700000000003|104.77|4|3|0.1666666666666666|7|4|4|32|0|0.2926539485280205|0.7287754964243514|3.053486340874381|-1.205037692355238|1|1|True|1|1
40679|N-[9-[4-(propylsulfonylamino)anilino]acridin-3-yl]acetamide|CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1|32|448.5480000000002|5.241700000000004|100.19|5|3|0.1666666666666666|7|4|4|32|0|0.335720468872538|0.7625506875852229|2.2583945403671954|-1.3192538811288943|0|1|True|1|1
40680|N-[9-[4-(butylsulfonylamino)anilino]acridin-3-yl]acetamide|CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1|33|462.5750000000002|5.631800000000005|100.19|5|3|0.2|8|4|4|33|0|0.2946463856899686|0.739735080248105|2.283967722975861|-1.2423173807191097|0|1|True|1|1
40681|N-[9-[4-(butylsulfonylamino)phenyl]imino-10H-acridin-10-ium-3-yl]acetamide;methanesulfonate|CCCCS(=O)(=O)Nc1ccc(N=C2c3ccccc3[NH2+]c3cc(NC(C)=O)ccc32)cc1|33|463.5830000000002|4.195900000000003|104.24|4|3|0.2|7|4|3|33|0|0.3579148079657869|0.826867938531456|3.2231272974439467|-1.1603835278171457|1|1|True|1|1
40682|(3-acetamidoacridin-9-yl)-[4-(pentylsulfonylamino)phenyl]azanium;methanesulfonate|CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1|34|477.6100000000002|4.804900000000003|104.77|4|3|0.2307692307692307|9|4|4|34|0|0.182833158632849|0.6311159276669039|3.052848023430153|-1.0130805127774298|1|1|True|1|1
40683|N-[9-[4-(pentylsulfonylamino)anilino]acridin-3-yl]acetamide|CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1|34|476.6020000000002|6.021900000000005|100.19|5|3|0.2307692307692307|9|4|4|34|0|0.2025068632643878|0.6582831088569556|2.306937159036816|-1.1205781022114594|0|1|True|1|1
40684|N-[9-[4-(hexylsulfonylamino)anilino]acridin-3-yl]acetamide|CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1|35|490.6290000000002|6.412000000000005|100.19|5|3|0.2592592592592592|10|4|4|35|0|0.17609050493887|0.5869215280353424|2.33467821663548|-1.0580925939905603|0|1|True|1|1
40685|(3-acetamidoacridin-9-yl)-[4-(hexylsulfonylamino)phenyl]azanium;methanesulfonate|CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1|35|491.63700000000017|5.195000000000004|104.77|4|3|0.2592592592592592|10|4|4|35|0|0.1611632379790866|0.5639763146977669|3.05821175509702|-0.953666364254646|0|1|True|1|1
40686|(3-acetamidoacridin-9-yl)-[4-(methanesulfonamido)phenyl]azanium;methanesulfonate|CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1|30|421.5020000000001|3.2445000000000013|104.77|4|3|0.0909090909090909|5|4|4|30|0|0.3397890675527543|0.712871527122503|2.9865254354531228|-1.05771467713102|1|0|True|1|1
40687|N-[9-[4-(methanesulfonamido)anilino]acridin-3-yl]acetamide|CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1|30|420.49400000000014|4.461500000000003|100.19|5|3|0.0909090909090909|5|4|4|30|0|0.4139738215269486|0.7482546904208341|2.1353095078513107|-1.1795452784895868|1|1|True|1|1
40688|pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-one|O=C1c2cc3ccccc3cc2-c2cc3ccccc3cc21|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3806096039025778|0.1952051147691215|1.731616340687669|0.1028577554085681|0|0|False|1|1
40692|(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol|OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1|26|378.31600000000014|4.447900000000003|45.150000000000006|3|2|0.4705882352941176|2|3|2|26|4|0.7594432549357207|0.5507650001418756|3.492235517125338|0.0278368452545461|1|0|False|1|1
40705|N-[phenyl(thiophen-2-yl)methylidene]hydroxylamine|ON=C(c1ccccc1)c1cccs1|14|203.266|2.974700000000001|32.59|3|1|0.0|2|2|2|14|0|0.4540173112066879|0.4163946702170797|2.073951505016717|-1.2403195891434355|1|0|False|1|1
40711|3-chloro-4-(5-oxo-3-phenylimidazolidin-1-yl)benzenesulfonamide|NS(=O)(=O)c1ccc(N2CN(c3ccccc3)CC2=O)c(Cl)c1|23|351.81500000000005|1.7980999999999998|83.71000000000001|4|1|0.1333333333333333|3|3|2|23|0|0.9134509630297284|0.7120726714676044|2.2544183787430647|-1.7054412284466742|1|0|False|1|1
40712|3-bromo-4-(5-oxo-3-phenylimidazolidin-1-yl)benzenesulfonamide|NS(=O)(=O)c1ccc(N2CN(c3ccccc3)CC2=O)c(Br)c1|23|396.2660000000001|1.9072|83.71000000000001|4|1|0.1333333333333333|3|3|2|23|0|0.8593532443565395|0.7397190544953816|2.3351544364353707|-1.4908738998045437|1|0|False|1|1
40719|triethyl-(6-hydroxy-6-phenylhex-4-ynyl)azanium;iodide|CC[N+](CC)(CC)CCCC#CC(O)c1ccccc1|20|274.428|3.3801000000000023|20.23|1|1|0.5555555555555556|7|1|1|20|2|0.4589753735477654|0.2285190702945559|3.3262032069701366|0.5491000842925551|1|0|False|1|1
40720|triethyl-(6-hydroxy-6-phenylhex-4-ynyl)azanium|CC[N+](CC)(CC)CCCC#CC(O)c1ccccc1|20|274.428|3.3801000000000023|20.23|1|1|0.5555555555555556|7|1|1|20|2|0.4589753735477654|0.2285190702945559|3.3262032069701366|0.5491000842925551|1|0|False|1|1
40728|1-phenyl-6-piperidin-1-ylhex-2-yn-1-ol|OC(C#CCCCN1CCCCC1)c1ccccc1|19|257.37699999999995|2.9895000000000014|23.47|2|1|0.5294117647058824|4|2|1|19|2|0.6618901582468354|0.2685804962278377|2.671161904553765|-0.0791759185204315|1|0|False|1|1
40734|2-[2-(diethylamino)ethoxy]-6-methyl-3-propan-2-ylbenzoic acid|CCN(CC)CCOc1c(C(C)C)ccc(C)c1C(=O)O|21|293.40700000000004|3.5372200000000023|49.77|3|1|0.5882352941176471|8|1|1|21|0|0.796237350761152|0.4116904652180403|2.295655983069532|-0.5532742683989239|1|0|False|1|1
40736|(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium;perchlorate|CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1|24|318.40000000000003|3.4800000000000013|55.06|3|1|0.2|2|4|2|24|0|0.2663613341463539|0.5382817479749845|2.874654877568613|-0.3191955697851082|1|0|False|1|1
40739|5-chloro-3-ethyl-2-hydroxybenzoic acid|CCc1cc(Cl)cc(C(=O)O)c1O|13|200.621|2.3062|57.53|2|2|0.2222222222222222|2|1|1|13|0|0.7703953906312342|0.2778330449676748|1.9914334151671973|-0.3935297390071539|1|0|False|1|1
40750|bis(1-hydroxypropan-2-yl)azanium;2-(2,4,5-trichlorophenoxy)propanoate|CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]|15|268.503|2.1640000000000006|49.36|3|0|0.2222222222222222|3|1|1|15|2|0.7894485726330456|0.3146841278296391|3.0454231719717964|-1.0537599044492665|1|0|False|1|1
40753|1-hydroxypropan-2-ylazanium;2-(2,4,5-trichlorophenoxy)propanoate|CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]|15|268.503|2.1640000000000006|49.36|3|0|0.2222222222222222|3|1|1|15|2|0.7894485726330456|0.3146841278296391|3.0454231719717964|-1.0537599044492665|1|0|False|1|1
40756|2-(2,4,5-trichlorophenoxy)propanoate;triethylazanium|CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]|15|268.503|2.1640000000000006|49.36|3|0|0.2222222222222222|3|1|1|15|2|0.7894485726330456|0.3146841278296391|3.0454231719717964|-1.0537599044492665|1|0|False|1|1
40757|2-(2,4,5-trichlorophenoxy)propanoate;tris(1-hydroxypropan-2-yl)azanium|CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]|15|268.503|2.1640000000000006|49.36|3|0|0.2222222222222222|3|1|1|15|2|0.7894485726330456|0.3146841278296391|3.0454231719717964|-1.0537599044492665|1|0|False|1|1
40762|diethyl(2-hydroxyethyl)azanium;2-(2,4,5-trichlorophenoxy)acetate|O=C([O-])COc1cc(Cl)c(Cl)cc1Cl|14|254.476|1.7754999999999996|49.36|3|0|0.125|3|1|1|14|0|0.7726009395233688|0.308037675354846|2.5785953466069|-1.2182559806156212|1|0|False|1|1
40771|1-cyclohexyl-3-phenyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione|C=CCC1(CC=C)C(=O)N(c2ccccc2)C(=O)N(C2CCCCC2)C1=O|27|366.4610000000002|4.453100000000004|57.690000000000005|3|0|0.4090909090909091|6|3|1|27|0|0.5518498654210359|0.3986829888172223|2.771187905157859|-0.3224806326825|1|0|False|1|1
40773|trichloromethoxybenzene|ClC(Cl)(Cl)Oc1ccccc1|11|211.475|3.3931000000000013|9.23|1|0|0.1428571428571428|1|1|1|11|0|0.647129722933877|0.1182484532476411|2.0965880286049217|-0.523469483906009|1|0|False|1|1
40774|1,2,4,5-tetrachloro-3-methoxybenzene|COc1c(Cl)c(Cl)cc(Cl)c1Cl|12|245.92|4.308800000000001|9.23|1|0|0.1428571428571428|1|1|1|12|0|0.6704703743904807|0.1228603122883855|2.2859792785294264|-0.2803054695704916|1|0|False|1|1
40775|N-(3-chloro-2-hydroxypropyl)-4-nitrobenzamide|O=C(NCC(O)CCl)c1ccc([N+](=O)[O-])cc1|17|258.661|0.9242999999999996|92.47|4|2|0.3|5|1|1|17|2|0.4666752375675744|0.4870648284454553|2.452187712960584|-1.1689708272371764|1|0|False|1|1
40776|4-(chloromethyl)-2-(2-nitrophenyl)-1,3-dioxolane|O=[N+]([O-])c1ccccc1C1OCC(CCl)O1|16|243.646|2.2476000000000003|61.60000000000001|4|0|0.4|3|2|1|16|4|0.4640689112553414|0.3740138415435514|3.242254828037096|-0.5117910634971687|1|0|False|1|1
40788|2-(2-methoxyphenoxy)-2-phenylacetic acid|COc1ccccc1OC(C(=O)O)c1ccccc1|19|258.273|2.8999000000000006|55.760000000000005|3|1|0.1333333333333333|5|2|2|19|2|0.8954820782323697|0.5883404010607052|2.0900032964951567|-0.2806405157012895|1|0|False|1|1
40789|2-(2-methylphenoxy)-2-phenylacetic acid|Cc1ccccc1OC(C(=O)O)c1ccccc1|18|242.274|3.199720000000001|46.53|2|1|0.1333333333333333|4|2|2|18|2|0.8950864763726736|0.441772735733609|2.1108931575447585|-0.5802521371971943|1|0|False|1|1
40790|2-benzhydryloxyethyl(methyl)azanium;chloride|C[NH2+]CCOC(c1ccccc1)c1ccccc1|18|242.342|1.9858|25.84|1|1|0.25|6|2|2|18|0|0.770182603225884|0.3250207979018869|2.6676871241051217|-0.2502069136424944|1|0|False|1|1
40791|2-benzhydryloxy-N-methylethanamine|CNCCOC(c1ccccc1)c1ccccc1|18|241.334|3.0120000000000013|21.26|2|1|0.25|6|2|2|18|0|0.7849368222239642|0.3771389300700798|1.841986108139956|-0.1119394628366611|1|0|False|1|1
40792|N-methyl-N-[4-[[4-(methylamino)phenyl]diazenyl]phenyl]acetamide|CNc1ccc(N=Nc2ccc(N(C)C(C)=O)cc2)cc1|21|282.34700000000004|4.126400000000002|57.06|4|1|0.1875|4|2|2|21|0|0.8572088211128207|0.6917716303173952|2.359765393574282|-1.1334852237475144|1|0|True|1|1
40799|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-2-methoxybenzamide|COc1ccccc1C(=O)NC1CCCC2CCN(C)CC21|22|302.418|2.5454000000000008|41.57|3|1|0.6111111111111112|3|3|1|22|6|0.9327458786326568|0.3748345338385103|3.0204943341903103|-0.4150794260914818|1|0|False|1|1
40800|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-methoxybenzamide|COc1ccc(C(=O)NC2CCCC3CCN(C)CC32)cc1|22|302.418|2.5454000000000008|41.57|3|1|0.6111111111111112|3|3|1|22|6|0.9327458786326568|0.3748345338385103|2.964037191333168|-0.2642686126934045|1|0|False|1|1
40801|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dimethoxybenzamide|COc1ccc(C(=O)NC2CCCC3CCN(C)CC32)cc1OC|24|332.4440000000001|2.5540000000000003|50.8|4|1|0.631578947368421|4|3|1|24|6|0.9205549870819444|0.4982108880636375|3.039578086100228|-0.2235461246775416|1|0|False|1|1
40802|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NC2CCCC3CCN(C)CC32)cc(OC)c1OC|26|362.4700000000001|2.5626000000000007|60.03|5|1|0.65|5|3|1|26|6|0.8723282268816929|0.5645295713276197|3.178621300427773|-0.0448325114042692|1|0|False|1|1
40803|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]benzamide|CN1CCC2CCCC(NC(=O)c3ccccc3)C2C1|20|272.39200000000005|2.5368000000000004|32.34|2|1|0.5882352941176471|2|3|1|20|6|0.897052345026008|0.2572007600696278|2.934942626885327|-0.2586354499560451|1|0|False|1|1
40804|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide|CN1CCC2CCCC(NC(=O)c3ccc(Cl)cc3)C2C1|21|306.83700000000005|3.1902000000000017|32.34|2|1|0.5882352941176471|2|3|1|21|6|0.9098749544476034|0.2682848495622914|2.991572069963194|-0.5271470759438524|1|0|False|1|1
40805|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide|CN1CCC2CCCC(NC(=O)c3ccc(Cl)c(Cl)c3)C2C1|22|341.28200000000004|3.843600000000003|32.34|2|1|0.5882352941176471|2|3|1|22|6|0.8863514641194866|0.278539088252552|3.1065036925738614|-0.7164089747046772|1|0|False|1|1
40807|1-N'-(benzenesulfonyl)-2-N'-(4-methoxyphenyl)sulfonylethanedihydrazide|COc1ccc(S(=O)(=O)NNC(=O)C(=O)NNS(=O)(=O)c2ccccc2)cc1|28|428.4480000000001|-0.9855999999999978|159.76999999999998|7|4|0.0666666666666666|7|2|2|28|0|0.32544097703358|0.3964650583421345|2.221241310896429|-1.0542514616110286|0|0|False|1|1
40813|1-(4-nitrophenyl)-3-(pyridin-3-ylmethyl)urea|O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1|20|272.264|2.311500000000001|97.16|4|2|0.0769230769230769|4|2|2|20|0|0.6588151540610357|0.6935904618491955|1.7776550666464992|-2.2834576659021493|1|0|False|1|1
40821|2-hydroxy-5-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid|O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)ccc1O|29|381.4310000000001|5.313700000000004|62.46|3|2|0.08|3|5|4|29|0|0.5052257842986829|0.6246280587250655|2.309017668773972|-0.5248787403766828|0|0|True|1|1
40824|bis(4-bromophenyl)iodanium;chloride|Brc1ccc([I+]c2ccc(Br)cc2)cc1|15|438.908|1.3399999999999996|0.0|0|0|0.0|2|2|2|15|0|0.620828286221891|0.3081821575401798|2.591978125484685|-0.29549314811934|1|0|False|1|1
40825|bis(4-bromophenyl)iodanium|Brc1ccc([I+]c2ccc(Br)cc2)cc1|15|438.908|1.3399999999999996|0.0|0|0|0.0|2|2|2|15|0|0.620828286221891|0.3081821575401798|2.591978125484685|-0.29549314811934|1|0|False|1|1
40826|2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid|CCCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O|24|352.5400000000001|5.722700000000007|57.53|3|2|0.65|6|1|1|24|2|0.6425963523032795|0.4747636070210353|3.01812421237836|-0.0638422583356875|0|0|False|1|1
40829|4-bromo-5,6-dichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Br)c(Cl)c(Cl)cc2[nH]1|16|333.9220000000001|4.651|28.68|1|1|0.125|0|2|2|16|0|0.6982859035543867|0.2828015810193312|2.946597925897782|-1.061143999500206|1|0|False|1|1
40830|4,6-dibromo-5-chloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Br)c(Cl)c(Br)cc2[nH]1|16|378.3730000000001|4.7601|28.68|1|1|0.125|0|2|2|16|0|0.6581694998857537|0.2943664218853784|3.0899682555681123|-0.861837102106631|1|0|False|1|1
40831|4,7-bis-(4-methylphenyl)sulfonyl-3-oxido-2,1,3-benzoxadiazol-3-ium|Cc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)c3c2no[n+]3[O-])cc1|30|444.4900000000002|2.743640000000001|121.25|7|0|0.1|4|4|4|30|0|0.4436905122376203|0.5309239037743458|2.7167288983545017|-0.8355656911377933|1|0|False|1|1
40832|4-(benzenesulfonyl)-7-piperidin-1-yl-2,1,3-benzoxadiazole|O=S(=O)(c1ccccc1)c1ccc(N2CCCCC2)c2nonc12|24|343.4080000000001|3.0459000000000014|76.30000000000001|6|0|0.2941176470588235|3|4|3|24|0|0.7273739764748988|0.6429948552854905|2.3097084083856227|-1.6633720315107965|1|0|False|1|1
40844|(2,4-dichlorophenyl)-methyl-(methylaminomethylidene)azanium;chloride|CNC=[N+](C)c1ccc(Cl)cc1Cl|13|218.107|2.514900000000001|15.04|0|1|0.2222222222222222|2|1|1|13|0|0.4575497528920929|0.153695266317779|3.1300177719868483|-1.120335858944531|1|0|False|1|1
40845|(2,4-dichlorophenyl)-methyl-(methylaminomethylidene)azanium|CNC=[N+](C)c1ccc(Cl)cc1Cl|13|218.107|2.514900000000001|15.04|0|1|0.2222222222222222|2|1|1|13|0|0.4575497528920929|0.153695266317779|3.1300177719868483|-1.120335858944531|1|0|False|1|1
40850|(2S)-3-(1H-indol-3-yl)-1-N-methylpropane-1,2-diamine|CNCC(N)Cc1c[nH]c2ccccc12|15|203.289|1.2571|53.84|2|3|0.3333333333333333|4|2|2|15|2|0.7003470957007305|0.3928745519099177|2.58927769240664|0.2327277812661913|1|0|False|1|1
40851|(2S)-1-N,1-N-diethyl-3-(1H-indol-3-yl)propane-1,2-diamine|CCN(CC)CC(N)Cc1c[nH]c2ccccc12|18|245.37000000000003|2.3795|45.05|2|2|0.4666666666666667|6|2|2|18|2|0.8204533257024996|0.456768187488891|2.63239089510132|-0.5329854184715069|1|0|False|1|1
40857|4-[2-hydroxy-3-[4-oxo-2-(2H-tetrazol-5-yl)chromen-5-yl]oxypropoxy]benzonitrile|N#Cc1ccc(OCC(O)COc2cccc3oc(-c4nn[nH]n4)cc(=O)c23)cc1|30|405.3700000000001|1.6634799999999998|147.14999999999998|9|2|0.15|7|4|4|30|2|0.4682263571148081|0.4592578737789999|3.1054609232861967|-0.5707400167964326|1|0|False|1|1
40859|2-methyl-4-(5-nitrofuran-2-yl)-1,3-thiazole|Cc1nc(-c2ccc([N+](=O)[O-])o2)cs1|14|210.214|2.619720000000001|69.17|5|0|0.125|2|2|2|14|0|0.5639258570775536|0.4993711327471026|2.463546857881488|-2.0307376883286503|1|0|False|1|1
40860|N-[4-[2-(5-nitrofuran-2-yl)ethenyl]-1,3-thiazol-2-yl]formamide|O=CNc1nc(C=Cc2ccc([N+](=O)[O-])o2)cs1|18|265.25|2.383000000000001|98.27|6|1|0.0|5|2|2|18|0|0.5080641019134162|0.674107187158475|2.996796421467028|-1.441435568736222|1|0|False|1|1
40863|2,9,9-trimethyl-3,4,4a,9a-tetrahydro-1H-indeno[2,1-c]pyridine|CN1CCC2c3ccccc3C(C)(C)C2C1|16|215.33999999999995|3.013100000000001|3.24|1|0|0.6|0|3|1|16|4|0.6427994175256998|0.1809049351298706|3.185270212652481|0.7876143118426938|1|0|False|1|1
40886|(2S)-1-N-ethyl-3-(1H-indol-3-yl)propane-1,2-diamine|CCNCC(N)Cc1c[nH]c2ccccc12|16|217.316|1.6471999999999998|53.84|2|3|0.3846153846153846|5|2|2|16|2|0.7129682468913149|0.411478267970169|2.580059238575384|0.0960731227376168|1|0|False|1|1
40891|5-tert-butylperoxy-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|CC(C)(C)OOC1(CCc2ccccc2)C(=O)NC(=O)NC1=O|23|320.3450000000001|1.4707|93.73|5|2|0.4375|5|2|1|23|0|0.4866650083336699|0.5447843071995327|2.839898014732075|0.1720252398763826|1|0|False|1|1
40896|N-[2,4-dimethyl-5-(trifluoromethylsulfonylamino)phenyl]acetamide|CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C|20|310.297|2.52334|75.27000000000001|3|2|0.3636363636363636|3|1|1|20|0|0.9005339397180172|0.4278025534722848|2.2710596867941515|-1.3969433129670903|1|0|False|1|1
40900|6-pyridin-2-yl-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione|O=C1C2=C(SCCS2)C(=O)N1c1ccccn1|17|264.331|1.6464|50.27|5|0|0.1818181818181818|1|3|1|17|0|0.7218092076075082|0.324346788188797|2.853542249030508|-1.4260644498423531|1|0|False|1|1
40904|diethyl-[2-[2-(3-methyl-1,2-oxazol-5-yl)phenoxy]ethyl]azanium;chloride|CC[NH+](CC)CCOc1ccccc1-c1cc(C)no1|20|275.372|1.95352|39.7|3|1|0.4375|7|2|2|20|0|0.8393477010525391|0.5480043354409222|3.314378953286175|-0.9967560323546448|1|0|False|1|1
40905|N,N-diethyl-2-[2-(3-methyl-1,2-oxazol-5-yl)phenoxy]ethanamine|CCN(CC)CCOc1ccccc1-c1cc(C)no1|20|274.36400000000003|3.3706200000000024|38.5|4|0|0.4375|7|2|2|20|0|0.7756303289892854|0.5366755221885328|2.138604864217349|-1.6272237689431452|1|0|False|1|1
40913|(17S)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
40914|3-[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)-4,4-dimethylpiperidine-2,6-dione|COc1cccc(C2(CCCN(C)C)C(=O)NC(=O)CC2(C)C)c1|24|332.4440000000001|2.3475|58.64|4|1|0.5789473684210527|6|2|1|24|2|0.8125677567070994|0.5302504449040247|3.2022310228383715|0.1467811802019457|1|0|False|1|1
40916|4,7-bis-(4-methylphenyl)sulfonyl-2,1,3-benzoxadiazole|Cc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)c3nonc23)cc1|29|428.49100000000016|3.5052400000000024|107.2|7|0|0.1|4|4|4|29|0|0.489414664281824|0.5476497121855259|2.3621386302173466|-1.0497431366780277|1|0|False|1|1
40921|5-chloro-4-nitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1c(Cl)ccc2[nH]c(C(F)(F)F)nc12|17|265.578|3.1433|71.82|3|1|0.125|1|2|2|17|0|0.6357850754708174|0.4917426339886021|2.713494274148248|-1.5236580801071176|1|0|False|1|1
40927|3-benzhydryl-5-chloro-1H-indole-2-carboxylic acid|O=C(O)c1[nH]c2ccc(Cl)cc2c1C(c1ccccc1)c1ccccc1|26|361.828|5.699700000000004|53.09|1|2|0.0454545454545454|4|4|4|26|0|0.4895412649439185|0.4262518619211575|2.171771643309816|-0.4168995674022616|0|0|True|1|1
40928|3-benzhydryl-1H-indole-2-carboxylic acid|O=C(O)c1[nH]c2ccccc2c1C(c1ccccc1)c1ccccc1|25|327.38300000000004|5.046300000000003|53.09|1|2|0.0454545454545454|4|4|4|25|0|0.5511302938522832|0.413262714245251|2.064397495396875|-0.1755364040745999|0|0|True|1|1
40929|3-benzhydryl-5-hydroxy-1H-indole-2-carboxylic acid|O=C(O)c1[nH]c2ccc(O)cc2c1C(c1ccccc1)c1ccccc1|26|343.38200000000006|4.751900000000003|73.32|2|3|0.0454545454545454|4|4|4|26|0|0.5004169573559252|0.4784783817249556|2.241942104848276|0.0951782890127384|1|0|True|1|1
40930|3-[(2-methoxyphenyl)-phenylmethyl]-1H-indole-5-carboxylic acid|COc1ccccc1C(c1ccccc1)c1c[nH]c2ccc(C(=O)O)cc12|27|357.4090000000001|5.054900000000004|62.32000000000001|2|2|0.0869565217391304|5|4|4|27|2|0.5249860004026858|0.5394968985983564|2.536686429207084|-0.2996758794605406|0|0|False|1|1
40931|3-benzhydryl-5-phenylmethoxy-1H-indole-2-carboxylic acid|O=C(O)c1[nH]c2ccc(OCc3ccccc3)cc2c1C(c1ccccc1)c1ccccc1|33|433.5070000000001|6.6253000000000055|62.31999999999999|2|2|0.0689655172413793|7|5|5|33|0|0.302946017385538|0.467509568274019|2.224429625889792|-0.2876110571716302|0|1|True|1|1
40932|2-[3-[bis(4-chlorophenyl)methyl]indol-1-yl]acetic acid|O=C(O)Cn1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccccc21|28|410.30000000000007|6.212900000000005|42.23|2|1|0.0869565217391304|5|4|4|28|0|0.4249265780814439|0.5048248326206575|2.171877929278047|-0.7796227733960784|0|0|False|1|1
40933|2-[3-[(4-chlorophenyl)-phenylmethyl]indol-1-yl]acetic acid|O=C(O)Cn1cc(C(c2ccccc2)c2ccc(Cl)cc2)c2ccccc21|27|375.8550000000001|5.559500000000004|42.23|2|1|0.0869565217391304|5|4|4|27|2|0.4958685099731837|0.4940208390507441|2.519066310863888|-0.8388698553645257|0|0|False|1|1
40934|2-[3-[(4-fluorophenyl)-phenylmethyl]indol-1-yl]acetic acid|O=C(O)Cn1cc(C(c2ccccc2)c2ccc(F)cc2)c2ccccc21|27|359.4000000000001|5.045200000000004|42.23|2|1|0.0869565217391304|5|4|4|27|2|0.5420273250693602|0.4877463282984743|2.5236497428165503|-0.9220867673122668|0|0|False|1|1
40935|3-(3-benzhydrylindol-1-yl)propanoic acid|O=C(O)CCn1cc(C(c2ccccc2)c2ccccc2)c2ccccc21|27|355.4370000000001|5.296200000000004|42.23|2|1|0.125|6|4|4|27|0|0.5100919230890989|0.4899576356136839|2.058192758332666|-0.5714198846729703|0|0|False|1|1
40936|2-[3-(9H-xanthen-9-yl)indol-1-yl]acetic acid|O=C(O)Cn1cc(C2c3ccccc3Oc3ccccc32)c2ccccc21|27|355.3930000000001|5.011800000000004|51.46|3|1|0.0869565217391304|3|5|4|27|0|0.4947553403222769|0.579716525747694|2.2765027875439614|-0.5046339708880665|0|0|False|1|1
40937|2-[2,3-bis(9H-xanthen-9-yl)indol-1-yl]acetic acid|O=C(O)Cn1c(C2c3ccccc3Oc3ccccc32)c(C2c3ccccc3Oc3ccccc32)c2ccccc21|41|535.5990000000003|8.297700000000004|60.69|4|1|0.0833333333333333|4|8|6|41|0|0.2462612539879099|0.494904280713469|2.8046396327709164|-0.1857674104096292|0|1|False|1|1
40938|2-[3-[phenyl-(3,4,5-trimethoxyphenyl)methyl]indol-1-yl]acetic acid|COc1cc(C(c2ccccc2)c2cn(CC(=O)O)c3ccccc23)cc(OC)c1OC|32|431.48800000000017|4.931900000000004|69.92|5|1|0.1923076923076923|8|4|4|32|2|0.4283060430345484|0.816937817665904|2.7463456248114912|-0.3931781456251781|1|1|False|1|1
40939|3-(2-benzhydryl-1H-indol-3-yl)propanoic acid|O=C(O)CCc1c(C(c2ccccc2)c2ccccc2)[nH]c2ccccc12|27|355.43700000000007|5.365300000000004|53.09|1|2|0.125|6|4|4|27|0|0.4887193343447487|0.4385793647947806|2.1409980163657707|0.2431271532344814|0|0|False|1|1
40940|2-[2-[(2-methoxyphenyl)-phenylmethyl]-1H-indol-3-yl]acetic acid|COc1ccccc1C(c1ccccc1)c1[nH]c2ccccc2c1CC(=O)O|28|371.43600000000015|4.983800000000004|62.32000000000001|2|2|0.125|6|4|4|28|2|0.5021857691619659|0.5507626127579132|2.6858439489153554|-0.0702216286128892|1|0|False|1|1
40941|3-[[4-(4-carboxyphenyl)phenyl]methyl]-1-methylindole-2-carboxylic acid|Cn1c(C(=O)O)c(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc21|29|385.419|4.832500000000003|79.53|3|2|0.0833333333333333|5|4|4|29|0|0.5155294750973869|0.6886481859301817|2.0882639834349206|-0.328446872931331|1|0|True|1|1
40945|N,N-dimethyl-3-(5-methyl-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine|Cc1nc2c(s1)CCc1ccccc1C2=CCCN(C)C|21|298.45500000000004|3.9335200000000015|16.130000000000003|3|0|0.3888888888888889|3|3|2|21|0|0.8531850425059747|0.3584025710987106|2.7002536204321697|-0.8098280207224714|1|0|False|1|1
40947|5-methyl-2-(1-methylpiperidin-4-ylidene)-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene|Cc1nc2c(s1)CCc1ccccc1C2=C1CCN(C)CC1|22|310.46600000000007|4.077620000000003|16.130000000000003|3|0|0.4210526315789473|0|4|2|22|0|0.728761401936493|0.3001731413491188|2.65702528026368|-0.7084368610884497|1|0|False|1|1
40949|13-chloro-5-methyl-2-(1-methylpiperidin-4-ylidene)-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene|Cc1nc2c(o1)CCc1ccc(Cl)cc1C2=C1CCN(C)CC1|23|328.84300000000013|4.262520000000004|29.270000000000003|3|0|0.4210526315789473|0|4|2|23|0|0.7231998424369541|0.3486168650397965|2.885009003743063|-0.3910809271771694|1|0|False|1|1
40951|5,6-dimethyl-2-(1-methylpiperidin-4-ylidene)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene|Cc1nc2c(n1C)CCc1ccccc1C2=C1CCN(C)CC1|23|307.4410000000001|3.3546200000000024|21.06|3|0|0.45|0|4|2|23|0|0.744016144376103|0.3158795966969059|2.784183828917889|-0.3772393901796042|1|0|False|1|1
40954|7-bromo-1,2,3,4-tetrahydroacridin-9-amine|Nc1c2c(nc3ccc(Br)cc13)CCCC2|16|277.165|3.4583000000000013|38.91|2|1|0.3076923076923077|0|3|2|16|0|0.800526790478753|0.3436416771335087|2.2329397796961583|-0.8276414377974186|1|0|False|1|1
40958|(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1|24|367.814|0.6213000000000004|112.73|5|3|0.2666666666666666|4|3|1|24|6|0.672381193775388|0.4756261798168061|3.460775309465099|0.0931703745913625|1|0|False|1|1
40959|2,5-dipyridin-4-yl-2,5-dihydro-1,3,4-thiadiazole|c1cc(C2N=NC(c3ccncc3)S2)ccn1|17|242.307|3.373000000000002|50.5|5|0|0.1666666666666666|2|3|2|17|4|0.8108032843004727|0.4905128553266142|3.979847142674116|-0.3901366108894764|1|0|False|1|1
40960|1-[1-(4-ethoxyphenyl)-2-nitropropyl]-4-methylbenzene|CCOc1ccc(C(c2ccc(C)cc2)C(C)[N+](=O)[O-])cc1|22|299.37000000000006|4.190820000000003|52.370000000000005|3|0|0.3333333333333333|6|2|2|22|4|0.5933420767880377|0.5158759127601419|2.80533311466745|-0.6789881135187045|1|0|False|1|1
40962|N-(4-acetylphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1ccc(C(C)=O)cc1|18|248.326|2.1695|49.41|3|1|0.4285714285714285|6|1|1|18|0|0.7848701868450926|0.4007410915967018|1.7064245311724484|-1.6852682150318334|1|0|False|1|1
40978|4-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid|COc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc(OC)c1OC|24|331.3240000000001|2.6629000000000014|94.09|5|2|0.1764705882352941|6|2|2|24|0|0.8449784134122368|0.7981956084948898|1.6898467900040046|-0.5873921793311625|1|0|False|1|1
40980|4-methoxy-N-methyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline|COc1ccc(N(C)N=CC2=[N+](C)c3ccccc3C2(C)C)cc1|24|322.4320000000001|3.823400000000003|27.84|3|0|0.3|4|3|2|24|0|0.4860805455321826|0.4362883208936207|2.674765295379226|-0.1928674217728707|1|0|False|1|1
40983|1-(4-aminophenyl)-2-(butan-2-ylamino)ethanol|CCC(C)NCC(O)c1ccc(N)cc1|15|208.305|1.6903|58.28|3|3|0.5|5|1|1|15|4|0.6453371651077912|0.3601773817055579|2.72684397430694|-0.3495289922984999|1|0|False|1|1
40985|N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]-2-(propylamino)acetamide|CCCNCC(=O)Nc1ccc(C2NC(=O)Cc3ccccc32)cc1|25|337.42300000000006|2.386399999999999|70.23|3|3|0.3|6|3|2|25|2|0.7089911630636738|0.6097606035721518|2.672411999403693|-0.7269367121096317|1|0|False|1|1
40986|N-[4-(3-oxo-4-propan-2-yl-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]-2-(propan-2-ylamino)acetamide|CC(C)NCC(=O)Nc1ccc(C2NC(=O)C(C(C)C)c3ccccc32)cc1|28|379.5040000000001|3.581900000000002|70.23|3|3|0.391304347826087|6|3|2|28|4|0.7184157102932787|0.6391174767038684|3.1917091636236163|-0.6566681367539177|1|0|False|1|1
40987|2-(methylamino)-N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]acetamide|CNCC(=O)Nc1ccc(C2NC(=O)Cc3ccccc32)cc1|23|309.369|1.6061999999999992|70.23|3|3|0.2222222222222222|4|3|2|23|2|0.8033741906987211|0.5665094576629017|2.670523263473614|-0.5187714255736434|1|0|False|1|1
40988|N-[4-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]-2-morpholin-4-ylacetamide|CC1(C)C(=O)NC(c2ccc(NC(=O)CN3CCOCC3)cc2)c2ccccc21|29|393.48700000000014|2.4540999999999995|70.67|4|2|0.391304347826087|4|4|2|29|2|0.8372160814500315|0.7950796617476329|2.870769104581456|-1.0952289261550276|1|0|False|1|1
40989|1-bromo-4-(chloromethylsulfonyl)benzene|O=S(=O)(CCl)c1ccc(Br)cc1|12|269.547|2.4191000000000003|34.14|2|0|0.1428571428571428|2|1|1|12|0|0.7728483054174935|0.2172673394880691|2.022845407561684|-1.302658996799|1|0|False|1|1
40998|4-chlorobutyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;chloride|CC[NH+](CCCCCl)CCOC(=O)c1cc(OC)c(OC)c(OC)c1|25|374.88500000000016|1.793|58.43000000000001|5|1|0.6111111111111112|12|1|1|25|2|0.3432338350008052|0.4183063288922415|3.6746058121127234|0.0311712929750359|1|0|False|1|1
41000|2-chloroethyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;chloride|CC[NH+](CCCl)CCOC(=O)c1cc(OC)c(OC)c(OC)c1|23|346.83100000000013|1.0128000000000006|58.43000000000001|5|1|0.5625|10|1|1|23|2|0.5060097442201902|0.4163818501022615|3.6708780087283577|0.0071311609982999|1|0|False|1|1
41002|3-chloropropyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CCCCl)CCOC(=O)c1cc(OC)c(OC)c(OC)c1|24|360.8580000000001|1.4029000000000005|58.43000000000001|5|1|0.5882352941176471|11|1|1|24|2|0.4773227382883296|0.4121641628514954|3.666449860923363|0.0044649928540791|1|0|False|1|1
41004|4-chloropentyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;chloride|CC[NH+](CCCC(C)Cl)CCOC(=O)c1cc(OC)c(OC)c(OC)c1|26|388.91200000000015|2.1815|58.43000000000001|5|1|0.631578947368421|12|1|1|26|4|0.4390801342954535|0.4255242568959497|3.999281670971493|0.1022154616153961|1|0|False|1|1
41006|4-chloropentyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CCCC(C)Cl)CCOC(=O)c1cc(OC)c(OC)c(OC)c1|26|388.91200000000015|2.1815|58.43000000000001|5|1|0.631578947368421|12|1|1|26|4|0.4390801342954535|0.4255242568959497|3.999281670971493|0.1022154616153961|1|0|False|1|1
41009|6-chlorohexyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate;hydrochloride|CC[NH+](CCCCCCCl)CCOC(=O)c1cc(OC)c(OC)c(OC)c1|27|402.9390000000002|2.5732|58.43000000000001|5|1|0.65|14|1|1|27|2|0.2942580532987826|0.4315986665229556|3.625257340449688|0.0683591485146629|1|0|False|1|1
41011|1,2-bis(4-methylphenyl)guanidine|Cc1ccc(N=C(N)Nc2ccc(C)cc2)cc1|18|239.3220000000001|3.361740000000002|50.41|1|2|0.1333333333333333|2|2|2|18|0|0.6233245897679536|0.3338599270336871|1.850725833231733|-1.0387895240896332|1|0|False|1|1
41017|1,2,3-trichloro-4-methoxybenzene|COc1ccc(Cl)c(Cl)c1Cl|11|211.475|3.655400000000001|9.23|1|0|0.1428571428571428|1|1|1|11|0|0.6443589423540302|0.1183885043057739|1.7912841559258776|-0.8123764521101454|1|0|False|1|1
41018|(2,3,5-trichlorophenyl)methanol|OCc1cc(Cl)cc(Cl)c1Cl|11|211.475|3.1391|20.23|1|1|0.1428571428571428|1|1|1|11|0|0.7077336180074822|0.1690420809913837|2.082788665209696|-0.7477641832037727|1|0|False|1|1
41019|1,2,3-trichloro-5-methoxybenzene|COc1cc(Cl)c(Cl)c(Cl)c1|11|211.475|3.655400000000001|9.23|1|0|0.1428571428571428|1|1|1|11|0|0.6443589423540304|0.1183885043057739|1.900387073697761|-0.5424774235219909|1|0|False|1|1
41022|acetic acid;N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide|O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F|28|414.34600000000006|3.440700000000001|59.59|4|2|0.5882352941176471|7|2|1|28|2|0.6715843719947417|0.5802375191681628|3.0062374887088943|-0.8992731820778539|1|0|False|1|1
41024|N-(1-piperidin-1-ylpropan-2-yl)-N-pyridin-2-ylbenzamide|CC(CN1CCCCC1)N(C(=O)c1ccccc1)c1ccccn1|24|323.44000000000005|3.602800000000003|36.44|3|0|0.4|5|3|2|24|2|0.8433199596199222|0.4775079713495401|2.627014776008277|-1.2866218593881005|1|0|False|1|1
41025|N-(1-piperidin-1-ylpropan-2-yl)-N-pyridin-2-ylbutanamide|CCCC(=O)N(c1ccccn1)C(C)CN1CCCCC1|21|289.42300000000006|3.089100000000002|36.440000000000005|3|0|0.6470588235294118|6|2|1|21|2|0.8072119619271942|0.3280533703403899|2.805080537505374|-1.3390435841378283|1|0|False|1|1
41027|N,N-dimethyl-2,2-diphenylethanethioamide|CN(C)C(=S)C(c1ccccc1)c1ccccc1|18|255.386|3.707500000000002|3.24|1|0|0.1875|3|2|2|18|0|0.7692408920523166|0.3235975279040917|2.0384769644534533|-0.613281506159661|1|0|False|1|1
41028|2-[(6,7-dichloro-2-ethyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid|CCC1(C)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O|20|317.168|3.611900000000002|63.6|3|1|0.4285714285714285|4|2|1|20|2|0.9211698328712296|0.4451257017950774|3.2522560216083294|0.4028097864577249|1|0|False|1|1
41029|2-[(6,7-dichloro-2-methyl-1-oxo-2-propan-2-yl-3H-inden-5-yl)oxy]acetic acid|CC(C)C1(C)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O|21|331.19500000000005|3.8579000000000025|63.6|3|1|0.4666666666666667|4|2|1|21|2|0.9099238357712078|0.4519155790660039|3.253433684358521|0.4849374796438095|1|0|False|1|1
41030|(3,4-dimethylphenyl)-(pyridine-4-carbonyl)azanium;chloride|Cc1ccc([NH2+]C(=O)c2ccncc2)cc1C|17|227.28700000000003|1.73374|46.57|2|1|0.1428571428571428|2|2|2|17|0|0.7941787594880807|0.3754409160605665|3.200377158763633|-0.7508247714103999|1|0|False|1|1
41031|N-(3,4-dimethylphenyl)pyridine-4-carboxamide|Cc1ccc(NC(=O)c2ccncc2)cc1C|17|226.279|2.950740000000001|41.99|2|1|0.1428571428571428|2|2|2|17|0|0.8549771504534416|0.3708524884562773|1.5753550433790178|-1.843334398338636|1|0|False|1|1
41032|(2,3-dimethylphenyl)-(pyridine-4-carbonyl)azanium;chloride|Cc1cccc([NH2+]C(=O)c2ccncc2)c1C|17|227.28700000000003|1.73374|46.57|2|1|0.1428571428571428|2|2|2|17|0|0.7941787594880807|0.3754409160605665|3.18000023568671|-0.6958051126397529|1|0|False|1|1
41033|N-(2,3-dimethylphenyl)pyridine-4-carboxamide|Cc1cccc(NC(=O)c2ccncc2)c1C|17|226.279|2.950740000000001|41.99|2|1|0.1428571428571428|2|2|2|17|0|0.8549771504534416|0.3708524884562773|1.6104925433790171|-1.746175381757988|1|0|False|1|1
41034|[3-(difluoromethoxy)phenyl]-(pyridine-4-carbonyl)azanium;chloride|O=C([NH2+]c1cccc(OC(F)F)c1)c1ccncc1|19|265.239|1.7182999999999993|55.8|3|1|0.0769230769230769|4|2|2|19|0|0.8562575665622633|0.569729883949216|3.2620053537809266|-1.314433187581421|1|0|False|1|1
41035|N-[3-(difluoromethoxy)phenyl]pyridine-4-carboxamide|O=C(Nc1cccc(OC(F)F)c1)c1ccncc1|19|264.231|2.9353000000000007|51.22|3|1|0.0769230769230769|4|2|2|19|0|0.9232359042357606|0.5668367376699787|1.8238566358322088|-2.272735158850895|1|0|False|1|1
41036|2-chloro-N-(2,6-dimethylphenyl)-N-(1,4-dioxan-2-yl)acetamide|Cc1cccc(C)c1N(C(=O)CCl)C1COCCO1|19|283.755|2.24814|38.77|3|0|0.5|3|2|1|19|2|0.7988597434031567|0.3013303971987386|3.406307021700769|-0.6975077726425841|1|0|False|1|1
41037|[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-tert-butylazanium;chloride|CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1|20|311.755|2.3363000000000005|62.86|2|3|0.5384615384615384|3|1|1|20|2|0.7503093906562083|0.3106848165854827|3.920710269025729|-0.45746802506718|1|0|False|1|1
41041|N-(1-piperidin-1-ylpropan-2-yl)-N-pyridin-2-ylformamide|CC(CN1CCCCC1)N(C=O)c1ccccn1|18|247.342|1.9188|36.44|3|0|0.5714285714285714|5|2|1|18|2|0.7458500952943735|0.3066685854332968|3.0379427572663023|-1.2201345239892996|1|0|False|1|1
41048|N,N-diethyl-2-[2-[2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]oxyethanamine|CCN(CC)CCOc1cccc2ccc(C=Cc3ccc([N+](=O)[O-])o3)nc12|28|381.4320000000001|4.627000000000004|81.64|6|0|0.2857142857142857|9|3|3|28|0|0.3970590849309293|0.623638151703053|2.635429852354971|-1.4410994798684649|1|0|False|1|1
41049|3-(3-ethyl-1-methylazepan-3-yl)phenol|CCC1(c2cccc(O)c2)CCCCN(C)C1|17|233.3549999999999|3.1557000000000013|23.47|2|1|0.6|2|2|1|17|2|0.847890441359752|0.230168523124883|2.8174513835291464|0.4533729381069059|1|0|False|1|1
41050|[2-[(4-acetyloxy-3-methoxybenzoyl)amino]-3,5-dibromophenyl]methyl-(cyclohexylmethyl)azanium;chloride|COc1cc(C(=O)Nc2c(Br)cc(Br)cc2C[NH2+]CC2CCCCC2)ccc1OC(C)=O|32|569.3140000000003|5.0415000000000045|81.24000000000001|4|2|0.4166666666666667|8|3|2|32|0|0.345096679499868|0.8142892179753384|3.064774050088245|-0.4043477967836186|0|0|False|1|1
41060|2-[4-(2-oxopropoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione|CC(=O)COc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1|22|299.326|2.11|63.68|4|0|0.3529411764705882|4|3|1|22|4|0.630758457448646|0.420304537454658|2.965768667691899|-0.680292294907018|1|0|False|1|1
41061|2-[4-[[2-(4-chlorophenoxy)acetyl]amino]benzoyl]oxyethyl-diethylazanium;2-(4-chlorophenoxy)-2-methylpropanoate|CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1|28|405.902|2.439000000000001|69.07000000000001|4|2|0.3333333333333333|10|2|2|28|0|0.5955924645581318|0.6332695900330589|2.734030329472789|-1.214240020436254|1|0|False|1|1
41065|2-[4-(bromomethyl)benzoyl]oxyethyl-trimethylazanium;iodide|C[N+](C)(C)CCOC(=O)c1ccc(CBr)cc1|17|301.20399999999995|2.444500000000001|26.3|2|0|0.4615384615384615|5|1|1|17|0|0.4742569733705299|0.2467236611421806|2.2537578861883816|0.1295866591129941|1|0|False|1|1
41066|2-[4-(bromomethyl)benzoyl]oxyethyl-trimethylazanium|C[N+](C)(C)CCOC(=O)c1ccc(CBr)cc1|17|301.20399999999995|2.444500000000001|26.3|2|0|0.4615384615384615|5|1|1|17|0|0.4742569733705299|0.2467236611421806|2.2537578861883816|0.1295866591129941|1|0|False|1|1
41069|1-[4-(3-chlorophenyl)piperidin-1-ium-4-yl]ethanone;chloride|CC(=O)C1(c2cccc(Cl)c2)CC[NH2+]CC1|16|238.73799999999991|1.5239999999999998|33.68|1|1|0.4615384615384615|2|2|1|16|0|0.8331022309654154|0.2057030265008175|3.5694992445791014|-0.4998351261987686|1|0|False|1|1
41070|1-[4-(3-chlorophenyl)piperidin-4-yl]ethanone|CC(=O)C1(c2cccc(Cl)c2)CCNCC1|16|237.73|2.5502|29.1|2|1|0.4615384615384615|2|2|1|16|0|0.8567291821369376|0.2414656353265686|2.391373090732948|-0.3616281257027062|1|0|False|1|1
41071|1-[4-(3-chlorophenyl)piperidin-1-ium-4-yl]butan-1-one;chloride|CCCC(=O)C1(c2cccc(Cl)c2)CC[NH2+]CC1|18|266.792|2.3042000000000007|33.68|1|1|0.5333333333333333|4|2|1|18|0|0.8915378753458302|0.2444748458204403|3.5328814893403315|-0.3740896125697388|1|0|False|1|1
41072|1-[4-(3-chlorophenyl)piperidin-4-yl]butan-1-one|CCCC(=O)C1(c2cccc(Cl)c2)CCNCC1|18|265.784|3.330400000000002|29.1|2|1|0.5333333333333333|4|2|1|18|0|0.9048179569423664|0.2851601396822306|2.4933584124172548|-0.2512389454621277|1|0|False|1|1
41086|6,6,9-trimethyl-3-(5-phenylpentan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol|CC1CCC2=C(C1)c1c(O)cc(C(C)CCCc3ccccc3)cc1OC2(C)C|29|390.5670000000001|7.263200000000007|29.46|2|1|0.4814814814814814|5|4|2|29|4|0.5817820434457575|0.4617106517670351|3.4673112366865366|1.1361915426170142|0|0|False|1|1
41089|3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-[2-[2-(4-chlorophenoxy)propanoylamino]benzoyl]oxyethyl-diethylazanium|CC[NH+](CC)CCOC(=O)c1ccccc1NC(=O)C(C)Oc1ccc(Cl)cc1|29|419.9290000000002|2.827500000000001|69.07000000000001|4|2|0.3636363636363636|10|2|2|29|2|0.5809033088517571|0.6412300194616751|3.2692859411585333|-1.1395189020066068|1|0|False|1|1
41094|2-(3,5-dimethylbenzoyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1cc(C)cc(C)c1|18|250.362|1.3849400000000005|30.74|2|1|0.5333333333333333|6|1|1|18|0|0.7734131791819007|0.2866337766669956|3.2866210774832805|-0.33812744799195|1|0|False|1|1
41103|[5-chloro-14-[2-(diethylamino)ethyl]-15-oxido-8-thia-14-aza-15-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methanol|CCN(CC)CCn1c2ccc(CO)c3c2c([n+]1[O-])-c1ccc(Cl)cc1S3|27|403.9350000000001|3.8938000000000033|55.34|5|1|0.35|6|4|3|27|0|0.3916633164586681|0.9052384526954416|3.43620774321454|-0.7948385294596078|1|0|False|1|1
41104|2-(5-chloro-10-methyl-15-oxido-8-thia-14-aza-15-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine|CCN(CC)CCn1c2ccc(C)c3c2c([n+]1[O-])-c1ccc(Cl)cc1S3|26|387.9360000000001|4.709920000000005|35.11|4|0|0.35|5|4|3|26|0|0.3671777273094802|0.6412250034924438|3.375098614858814|-1.0438406371808426|1|0|False|1|1
41105|benzyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;chloride|CC([NH2+]Cc1ccccc1)C(O)c1ccccc1|18|242.342|1.8721|36.84|1|2|0.25|5|2|2|18|4|0.8249125379751403|0.3549743863481989|3.3822578733552344|0.0535061154712|1|0|False|1|1
41106|2-(benzylamino)-1-phenylpropan-1-ol|CC(NCc1ccccc1)C(O)c1ccccc1|18|241.334|2.8983000000000017|32.26|2|2|0.25|5|2|2|18|4|0.8433027897970323|0.4164092561511208|2.351190713591921|-0.3051480715299888|1|0|False|1|1
41108|2-[[4-(dimethylamino)phenyl]methylamino]-1-phenylpropan-1-ol|CC(NCc1ccc(N(C)C)cc1)C(O)c1ccccc1|21|284.403|2.964300000000001|35.5|3|2|0.3333333333333333|6|2|2|21|4|0.8558312740918148|0.5525061773513361|2.602499125663305|-0.6602523074605141|1|0|True|1|1
41115|6-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid|Cc1ccc(C(=O)O)c(Nc2cccc(C(F)(F)F)c2)n1|21|296.248|3.850620000000002|62.22|3|2|0.1428571428571428|3|2|2|21|0|0.9027246508301304|0.5900446775212387|2.0353699362216435|-1.4318297469454095|1|0|False|1|1
41116|1-[3-[(dimethylamino)methyl]-1H-indol-5-yl]ethanone|CC(=O)c1ccc2[nH]cc(CN(C)C)c2c1|16|216.284|2.4321|36.1|2|1|0.3076923076923077|3|2|2|16|0|0.7998161730667955|0.3793761747867407|2.069752321502179|-0.7374625432209749|1|0|False|1|1
41119|3-[6-(4-fluorophenyl)hexan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol|CC1CCC2=C(C1)c1c(O)cc(C(C)CCCCc3ccc(F)cc3)cc1OC2(C)C|31|422.5840000000001|7.792400000000008|29.46|2|1|0.5|6|4|2|31|4|0.4813767245919405|0.470291012792686|3.5183087300312144|0.8456279862813356|0|0|False|1|1
41120|3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol|CC1CCC2=C(C1)c1c(O)cc(C(C)C(C)CCc3ccc(F)cc3)cc1OC2(C)C|31|422.5840000000002|7.648300000000008|29.46|2|1|0.5|5|4|2|31|6|0.5360840050491203|0.4678129221145859|3.8149481280887008|0.7830174356196388|0|0|False|1|1
41121|3-[6-(4-fluorophenyl)-3-methylhexan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol|CC1CCC2=C(C1)c1c(O)cc(C(C)C(C)CCCc3ccc(F)cc3)cc1OC2(C)C|32|436.6110000000002|8.038400000000008|29.46|2|1|0.5172413793103449|6|4|2|32|6|0.4963581888691876|0.4708213080259729|3.811890615436037|0.80600682884315|0|0|False|1|1
41127|6-chloro-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one|O=c1oc2cc(Cl)ccc2n1CN1CCCCC1|18|266.72799999999995|2.6913|38.38|4|0|0.4615384615384615|2|3|2|18|0|0.8388528476137415|0.4503739572603121|2.1772429407848133|-1.8501537006958952|1|0|False|1|1
41131|2,4,8-trichlorodibenzofuran|Clc1ccc2oc3c(Cl)cc(Cl)cc3c2c1|16|271.53|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.0611853984252555|-0.7158844882416812|0|0|False|1|1
41135|1-methylsulfanyl-5-methylsulfonylnaphthalene|CSc1cccc2c(S(C)(=O)=O)cccc12|16|252.36|2.965200000000001|34.14|3|0|0.1666666666666666|2|2|2|16|0|0.7705862788327881|0.3716630557466422|2.1104474263972826|-1.1550848607907875|1|0|False|1|1
41136|1-chloro-4-[(4-chloro-3-nitrophenyl)methyl]-2-nitrobenzene|O=[N+]([O-])c1cc(Cc2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl|21|327.12300000000005|4.4006000000000025|86.28|4|0|0.0769230769230769|4|2|2|21|0|0.6149631206485204|0.6253795832945612|2.0933003005941124|-0.8892251566335238|1|0|False|1|1
41137|4-(5,7-dioxo-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrol-6-yl)benzaldehyde|O=Cc1ccc(N2C(=O)C3=C(SCCS3)C2=O)cc1|19|291.353|2.0639|54.45|5|0|0.1538461538461538|2|3|1|19|0|0.6164938099234164|0.3679926577668647|2.769454071729644|-0.7081028601566315|1|0|False|1|1
41138|6-(1,3-thiazol-2-yl)-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione|O=C1C2=C(SCCS2)C(=O)N1c1nccs1|16|270.36|1.7079|50.27|6|0|0.2222222222222222|1|3|1|16|0|0.7271043139582375|0.3055854652151134|3.18666586665268|-1.5398313108820627|1|0|False|1|1
41139|2-[4-(5,7-dioxo-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrol-6-yl)benzoyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(N2C(=O)C3=C(SCCS3)C2=O)cc1|27|407.53700000000015|1.3329000000000002|68.12|6|1|0.4210526315789473|7|3|1|27|0|0.5434185782681378|0.5489200757984678|3.5712605772226373|-0.6929709031209297|1|0|False|1|1
41141|2-[4-(5,7-dioxo-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrol-6-yl)phenoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOc1ccc(N2C(=O)C3=C(SCCS3)C2=O)cc1|25|379.52700000000016|1.5549000000000006|51.05|5|1|0.4444444444444444|7|3|1|25|0|0.7288693610314623|0.5480302826047441|3.6111140747465225|-0.814183909876472|1|0|False|1|1
41142|6-[4-[2-(diethylamino)ethoxy]phenyl]-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione|CCN(CC)CCOc1ccc(N2C(=O)C3=C(SCCS3)C2=O)cc1|25|378.5190000000001|2.9720000000000013|49.85|6|0|0.4444444444444444|7|3|1|25|0|0.6801249617657626|0.435031644735916|2.6671827638039467|-1.3185580991472718|1|0|False|1|1
41157|diethyl-methyl-[2-[[2-(4-phenylsulfanylphenyl)-1H-1,5-benzodiazepin-4-yl]sulfanyl]ethyl]azanium;iodide|CC[N+](C)(CC)CCSC1=Nc2ccccc2NC(c2ccc(Sc3ccccc3)cc2)=C1|33|474.71900000000016|7.554000000000007|24.39|4|1|0.25|8|4|3|33|0|0.3410298848883281|0.695931163960129|3.101092968475043|-0.3846197362216546|0|0|False|1|1
41158|diethyl-methyl-[2-[[2-(4-phenylsulfanylphenyl)-1H-1,5-benzodiazepin-4-yl]sulfanyl]ethyl]azanium|CC[N+](C)(CC)CCSC1=Nc2ccccc2NC(c2ccc(Sc3ccccc3)cc2)=C1|33|474.71900000000016|7.554000000000007|24.39|4|1|0.25|8|4|3|33|0|0.3410298848883281|0.695931163960129|3.101092968475043|-0.3846197362216546|0|0|False|1|1
41162|3-piperidin-2-yl-1H-indole|c1ccc2c(C3CCCCN3)c[nH]c2c1|15|200.28500000000005|2.9825|27.82|1|2|0.3846153846153846|1|3|2|15|2|0.7273614394984549|0.2567866010799437|2.6360146512617373|0.4141651572780933|1|0|False|1|1
41163|3-methyl-2-piperidin-1-yl-1H-indole|Cc1c(N2CCCCC2)[nH]c2ccccc12|16|214.31200000000004|3.4666200000000025|19.03|1|1|0.4285714285714285|1|3|2|16|0|0.769821264616341|0.2370878339011915|2.172229326412161|-0.4813498604924375|1|0|False|1|1
41165|1-nitroanthracene|O=[N+]([O-])c1cccc2cc3ccccc3cc12|17|223.231|3.901200000000002|43.14|2|0|0.0|1|3|3|17|0|0.3564423543710064|0.3211857921808319|1.8196979790148105|-0.7758960731438412|1|0|False|1|1
41166|2-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)acetic acid|N#CC(C(=O)O)C1C(=O)Nc2ccccc21|16|216.196|0.94668|90.19|3|2|0.1818181818181818|2|2|1|16|4|0.7694449195198005|0.3450907009550275|3.408871611253879|-0.1826647255552062|1|0|False|1|1
41169|(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|COc1cc2c3c(c1OC)-c1ccccc1CC3NCC2|21|281.3550000000001|3.1137000000000006|30.49|3|1|0.3333333333333333|2|4|2|21|2|0.917190589120442|0.4454614612193571|2.868239503457456|1.4315967085420664|1|0|False|1|1
41174|2-(2-phenyl-1,3-benzoxazol-5-yl)ethylazanium;chloride|[NH3+]CCc1ccc2oc(-c3ccccc3)nc2c1|18|239.298|2.2792000000000003|53.67|2|1|0.1333333333333333|3|3|3|18|0|0.7619597015542089|0.4714015971195022|2.482631971710348|-1.0374803177673944|1|0|False|1|1
41175|2-(2-phenyl-1,3-benzoxazol-5-yl)ethanamine|NCCc1ccc2oc(-c3ccccc3)nc2c1|18|238.29|2.9960000000000013|52.05|3|1|0.1333333333333333|3|3|3|18|0|0.7627398584384374|0.5772989285838972|1.8728003316522912|-0.8523337158868668|1|0|False|1|1
41176|4-hydroxy-4-oxobutanoate;2-(2-phenyl-1,3-benzoxazol-5-yl)propylazanium|CC(C[NH3+])c1ccc2oc(-c3ccccc3)nc2c1|19|253.325|2.840200000000001|53.67|2|1|0.1875|3|3|3|19|2|0.7799700390203161|0.4814954967288137|2.98644907738094|-1.045249419035863|1|0|False|1|1
41177|2-(2-phenyl-1,3-benzoxazol-5-yl)propan-1-amine|CC(CN)c1ccc2oc(-c3ccccc3)nc2c1|19|252.317|3.5570000000000013|52.05|3|1|0.1875|3|3|3|19|2|0.7750626359148071|0.5879849850902225|2.489107818639681|-0.9679160445293103|1|0|False|1|1
41178|2-(4-chlorophenyl)-5-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzoxazole|CC(c1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1nn[nH]n1|23|325.759|3.813100000000002|80.49|5|1|0.125|3|4|4|23|2|0.6191081882431513|0.716193849076484|2.910979009220401|-1.4757781797892344|1|0|False|1|1
41179|2-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]propanoic acid|Cc1ccccc1-c1nc2cc(C(C)C(=O)O)ccc2o1|21|281.31100000000004|3.9913200000000018|63.33|3|1|0.1764705882352941|3|3|3|21|2|0.7880009061011013|0.6320170389968254|2.5057970172967696|-0.8590743941851573|1|0|False|1|1
41180|2-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1|24|323.392|4.980400000000004|63.33|3|1|0.3|3|3|3|24|2|0.7380231050467309|0.6613782611769139|2.591409301482804|-0.9230255589851376|1|0|False|1|1
41194|5-dimethoxyphosphinothioyloxy-2-nitrobenzoic acid|COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C(=O)O)c1|19|307.22|2.1891|108.13|7|1|0.2222222222222222|6|1|1|19|0|0.4837537620240344|0.4376332569226172|2.7120784819860564|-0.5036860221226632|1|0|False|1|1
41195|5-dimethoxyphosphoryloxy-2-nitrobenzoic acid|COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C(=O)O)c1|19|291.152|2.0727|125.2|7|1|0.2222222222222222|6|1|1|19|0|0.4792652902562642|0.4123369171186418|2.554362481986056|-0.4881338445984527|1|0|False|1|1
41196|2-chloro-N'-(4-chlorophenyl)benzohydrazide|O=C(NNc1ccc(Cl)cc1)c1ccccc1Cl|18|281.14200000000005|3.750300000000001|41.13|2|2|0.0|3|2|2|18|0|0.8411232662905307|0.4295851953694285|1.6374353354941782|-2.048824227166333|1|0|False|1|1
41198|N,N-diethyl-2,4-dimethylbenzamide|CCN(CC)C(=O)c1ccc(C)cc1C|15|205.301|2.785440000000001|20.31|1|0|0.4615384615384615|3|1|1|15|0|0.7427059838217757|0.1632903681924027|1.7130558111116088|-1.65077800107612|1|0|False|1|1
41202|4-[2-(dimethylamino)ethyl]-7-nitrobenzo[de]isoquinoline-1,3-dione|CN(C)CCc1ccc2c([N+](=O)[O-])ccc3c2c1C(=O)NC3=O|23|313.313|1.7357|92.54999999999998|5|1|0.25|4|3|2|23|0|0.5270374931784776|0.7407129949391751|2.610196915830977|-0.268515957219126|1|0|False|1|1
41203|4-[2-(diethylamino)ethyl]-7-nitrobenzo[de]isoquinoline-1,3-dione|CCN(CC)CCc1ccc2c([N+](=O)[O-])ccc3c2c1C(=O)NC3=O|25|341.36700000000013|2.5159|92.54999999999998|5|1|0.3333333333333333|6|3|2|25|0|0.4949918035301908|0.7963685511687697|2.6388759853405226|-0.5504263851282357|1|0|False|1|1
41205|7-nitro-4-(2-pyrrolidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione|O=C1NC(=O)c2c(CCN3CCCC3)ccc3c([N+](=O)[O-])ccc1c23|25|339.35100000000006|2.2699|92.55|5|1|0.3333333333333333|4|4|2|25|0|0.5239236830788543|0.7667459077630834|2.5445701960899694|-0.585704000223448|1|0|False|1|1
41206|4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline|Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N|18|240.35|3.751680000000001|52.04|2|2|0.25|1|2|2|18|0|0.745745380185508|0.3765995150854566|2.082249667951288|-0.1415428092087555|1|0|False|1|1
41214|4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]benzoic acid|COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)O)cc1|23|333.7710000000001|3.019300000000001|75.63|3|2|0.1764705882352941|6|2|2|23|0|0.8516762607497181|0.6770551145881808|1.673892417204602|-0.9276004568915608|1|0|False|1|1
41215|2-[1-(2-hydroxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccc1O|25|339.34700000000004|2.9795200000000013|88.76|5|2|0.1578947368421052|4|3|3|25|0|0.762704050914342|0.8648407059082713|2.19840575122681|-0.3575596419667999|1|0|False|1|1
41218|2-acetamido-N-(2-benzoyl-4-chlorophenyl)-N-methylacetamide|CC(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1|24|344.79800000000006|2.669900000000001|66.48|3|1|0.1666666666666666|5|2|2|24|0|0.8479085748775692|0.6621637358139524|2.077308328465543|-1.3923379896479922|1|0|False|1|1
41219|8-propylbenzo[a]anthracene|CCCc1cccc2cc3c(ccc4ccccc43)cc12|21|270.375|6.098700000000005|0.0|0|0|0.1428571428571428|2|4|4|21|0|0.3048283241637039|0.2667776762230291|1.8900451092659176|-0.0423866091424571|0|0|False|1|1
41225|6-benzoyl-3H-1,3-benzoxazol-2-one|O=C(c1ccccc1)c1ccc2[nH]c(=O)oc2c1|18|239.23|2.3521|63.07|3|1|0.0|2|3|3|18|0|0.69800721750278|0.5525426919345747|1.981341165636884|-0.5242887527229056|1|0|False|1|1
41226|6-(thiophene-2-carbonyl)-3H-1,3-benzoxazol-2-one|O=C(c1ccc2[nH]c(=O)oc2c1)c1cccs1|17|245.259|2.4136000000000006|63.07|4|1|0.0|2|3|3|17|0|0.7050366575854974|0.6463089294835196|2.3349020606474635|-1.274100290936606|1|0|False|1|1
41229|6-[hydroxy(phenyl)methyl]-3H-1,3-benzoxazol-2-one|O=c1[nH]c2ccc(C(O)c3ccccc3)cc2o1|18|241.246|2.2028|66.23|3|2|0.0714285714285714|2|3|3|18|2|0.7224216663776296|0.563593615628642|2.592030035372812|-0.0810249077893333|1|0|False|1|1
41230|6-(1-hydroxy-2-phenylethyl)-3H-1,3-benzoxazol-2-one|O=c1[nH]c2ccc(C(O)Cc3ccccc3)cc2o1|19|255.273|2.3972000000000007|66.23|3|2|0.1333333333333333|3|3|3|19|2|0.7548266081180802|0.6195443783625891|2.5504487976606587|-0.0464253681705578|1|0|False|1|1
41233|3-(2-methyl-1,3-dithiolan-2-yl)-1H-indole|CC1(c2c[nH]c3ccccc23)SCCS1|15|235.37699999999995|3.8206000000000016|15.79|2|1|0.3333333333333333|1|3|2|15|0|0.8083335837047918|0.2795256011823643|3.072612489433287|0.20518728402554|1|0|False|1|1
41234|4-(2,2,3,3-tetramethylbutyl)phenol|CC(C)(C)C(C)(C)Cc1ccc(O)cc1|15|206.329|4.007000000000003|20.23|1|1|0.5714285714285714|2|1|1|15|0|0.7748932805764909|0.1815105562740114|2.2681011661411947|0.5928056393661402|1|0|False|1|1
41239|(4-chlorophenyl)-[2-(1H-imidazol-2-yl)phenyl]methanone|O=C(c1ccc(Cl)cc1)c1ccccc1-c1ncc[nH]1|20|282.73|3.961100000000002|45.75|2|1|0.0|3|3|3|20|0|0.739140381609568|0.4805696787537177|2.010024813959077|-1.10313358189646|1|0|False|1|1
41240|1-[2-[di(propan-2-yl)amino]ethyl]-4,5-dihydro-3H-1-benzazepin-2-one|CC(C)N(CCN1C(=O)CCCc2ccccc21)C(C)C|21|288.435|3.474700000000002|23.55|2|0|0.6111111111111112|5|2|1|21|0|0.8279758164315764|0.2396146881912511|2.2210295620767315|-1.1775210871038284|1|0|False|1|1
41241|1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-2-one|O=C1CCCc2ccccc2N1CC1=NCCN1|18|243.31|1.3576|44.7|3|1|0.4285714285714285|2|3|1|18|0|0.8520363990582281|0.3255840087110515|2.518284511623264|-0.8810588846101723|1|0|False|1|1
41242|1-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-2-one|O=C1CCCc2ccccc2N1CCN1CCCC1|19|258.36499999999995|2.4517000000000007|23.550000000000004|2|0|0.5625|3|3|1|19|0|0.8311801108673821|0.2129262841866606|1.9409459215464933|-1.3218032396423214|1|0|False|1|1
41243|1-[3-[di(propan-2-yl)amino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one|CC(C)N(CCCN1C(=O)CCCc2ccccc21)C(C)C|22|302.46200000000005|3.8648000000000033|23.55|2|0|0.631578947368421|6|2|1|22|0|0.7962886144075111|0.2456643862128811|2.220494353403655|-1.173016695982109|1|0|False|1|1
41244|1-[2-(dimethylamino)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one|CN(C)CCN1C(=O)CCCc2ccccc21|17|232.327|1.9174999999999995|23.55|2|0|0.5|3|2|1|17|0|0.7946011458959203|0.2055251367735038|1.960125235686709|-1.2510471259576998|1|0|False|1|1
41245|1-[2-[di(propan-2-yl)amino]ethyl]-7-methoxy-4,5-dihydro-3H-1-benzazepin-2-one|COc1ccc2c(c1)CCCC(=O)N2CCN(C(C)C)C(C)C|23|318.461|3.4833000000000025|32.78|3|0|0.631578947368421|6|2|1|23|0|0.8048008724621468|0.3302035337739597|2.2933683444024062|-1.1259793453749694|1|0|False|1|1
41246|1-[2-[di(propan-2-yl)amino]ethyl]-8-methoxy-4,5-dihydro-3H-1-benzazepin-2-one|COc1ccc2c(c1)N(CCN(C(C)C)C(C)C)C(=O)CCC2|23|318.4610000000001|3.4833000000000025|32.78|3|0|0.631578947368421|6|2|1|23|0|0.8048008724621468|0.3302035337739597|2.329665047699109|-1.0025444795537957|1|0|False|1|1
41247|3-(4-chlorophenyl)-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-2-one|O=C1C(c2ccc(Cl)cc2)CCc2ccccc2N1CC1=NCCN1|25|353.8530000000002|3.404700000000002|44.7|3|1|0.3|3|4|2|25|2|0.9186668602248834|0.5714926827445471|3.006855676959015|-0.4787176935033039|1|0|False|1|1
41248|1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine|c1ccc2c(c1)CCCCN2CCN1CCCC1|18|244.38199999999992|2.9251000000000014|6.48|2|0|0.625|3|3|1|18|0|0.806404719841951|0.1372842054298911|1.876348759325248|-1.3479559858598449|1|0|False|1|1
41249|N-propan-2-yl-N-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]propan-2-amine|CC(C)N(CCN1CCCCc2ccccc21)C(C)C|20|274.45200000000006|3.948100000000003|6.48|2|0|0.6666666666666666|5|2|1|20|0|0.8019805066128932|0.154022735185609|2.1733210151716573|-1.3063446921196251|1|0|False|1|1
41250|N,N-di(propan-2-yl)-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-amine|CC(C)N(CCCN1CCCCc2ccccc21)C(C)C|21|288.47900000000004|4.338200000000004|6.48|2|0|0.6842105263157895|6|2|1|21|0|0.7681334910252802|0.1578245292601899|2.174419370106225|-1.2651081177443573|1|0|False|1|1
41251|2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]propanoic acid|CC1Cc2c(Cl)cc(C(=O)NC(C)C(=O)O)c(O)c2C(=O)O1|22|327.7200000000001|1.3498999999999997|112.93000000000002|5|3|0.3571428571428571|3|2|1|22|4|0.7222105834627426|0.4413685566076153|3.3254151210161043|0.3051261527109437|1|0|False|1|1
41257|2-methoxy-7-nitro-9H-fluorene|COc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2|18|241.246|3.1746000000000016|52.370000000000005|3|0|0.1428571428571428|2|3|2|18|0|0.5111374758138938|0.4101040351284352|1.989472439566576|-0.8085562595994222|1|0|False|1|1
41264|12,13-dimethoxy-7-methyl-5,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-8-ium-6-one;bromide|COc1cc2c(cc1OC)C1=[N+](CC2)C(C)C(=O)Nc2ccccc21|25|337.399|2.450400000000001|50.57|3|1|0.3|2|4|2|25|2|0.8566472699316662|0.5334728252000853|3.356916820638796|0.616169460712048|1|0|False|1|1
41265|12,13-dimethoxy-7-methyl-5,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-8-ium-6-one|COc1cc2c(cc1OC)C1=[N+](CC2)C(C)C(=O)Nc2ccccc21|25|337.399|2.450400000000001|50.57|3|1|0.3|2|4|2|25|2|0.8566472699316662|0.5334728252000853|3.356916820638796|0.616169460712048|1|0|False|1|1
41266|7-ethyl-12,13-dimethoxy-5,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-8-ium-6-one;bromide|CCC1C(=O)Nc2ccccc2C2=[N+]1CCc1cc(OC)c(OC)cc12|26|351.4260000000001|2.8405000000000014|50.57000000000001|3|1|0.3333333333333333|3|4|2|26|2|0.865402123576664|0.5862689722962258|3.4552961778466367|0.5738378715783153|1|0|False|1|1
41267|7-ethyl-12,13-dimethoxy-5,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-8-ium-6-one|CCC1C(=O)Nc2ccccc2C2=[N+]1CCc1cc(OC)c(OC)cc12|26|351.4260000000001|2.8405000000000014|50.57000000000001|3|1|0.3333333333333333|3|4|2|26|2|0.865402123576664|0.5862689722962258|3.4552961778466367|0.5738378715783153|1|0|False|1|1
41268|7-ethyl-12,13-dimethoxy-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|CCC1C(=O)Nc2ccccc2C2c3cc(OC)c(OC)cc3CCN12|26|352.43400000000014|3.3820000000000023|50.8|4|1|0.3809523809523809|3|4|2|26|4|0.9200230559806568|0.6848317251403503|3.2107797090962915|0.1319015599063154|1|0|False|1|1
41269|12,13-dimethoxy-7-phenyl-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|COc1cc2c(cc1OC)C1c3ccccc3NC(=O)C(c3ccccc3)N1CC2|30|400.4780000000002|4.344700000000002|50.8|4|1|0.24|3|5|3|30|4|0.7104401650317184|0.7849890276010314|3.133470571103347|0.06655838274924|1|1|False|1|1
41274|3-(diethylamino)-1-(6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]pyridin-8-yl)propan-1-one|CCN(CC)CCC(=O)C1CCc2oc3ccncc3c2C1|22|300.40200000000004|3.2337000000000025|46.34|4|0|0.5555555555555556|6|3|2|22|2|0.8214293834092111|0.5798086953600313|3.2925209336006214|-0.5277307955858|1|0|False|1|1
41275|1-(4-fluorophenyl)-4-(1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-2-ium-2-yl)butan-1-one;chloride|O=C(CCC[NH+]1CCc2oc3ccccc3c2C1)c1ccc(F)cc1|25|338.40200000000004|3.176000000000001|34.650000000000006|2|1|0.2857142857142857|5|4|3|25|2|0.7253152225513326|0.5107476574096607|3.66901479181676|-0.472261453663952|1|0|False|1|1
41276|4-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCc2oc3ccccc3c2C1)c1ccc(F)cc1|25|337.394|4.593100000000004|33.45|3|0|0.2857142857142857|5|4|3|25|0|0.638420574419235|0.5221279876035333|2.2264031855970856|-0.955403576472032|1|0|False|1|1
41278|1-(4-fluorophenyl)-4-(4-methyl-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)butan-1-one|CC1CN(CCCC(=O)c2ccc(F)cc2)Cc2c1oc1ccccc21|26|351.4210000000001|5.154100000000004|33.45|3|0|0.3181818181818182|5|4|3|26|2|0.5958490583115491|0.52905650166923|2.9044464065368647|-0.5870530444200616|0|0|False|1|1
41279|4-amino-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide|Nc1ccc(C(=O)NCCN2CCN(c3ccccc3)CC2)cc1|24|324.4280000000001|1.8207999999999995|61.60000000000001|4|2|0.3157894736842105|5|3|2|24|0|0.8237994587222042|0.7470609352558433|1.747000716077931|-1.5882467347125708|1|0|False|1|1
41280|4-amino-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide|CC(CN1CCN(c2ccccn2)CC1)NC(=O)c1ccc(N)cc1|25|339.4430000000001|1.6042999999999994|74.49|5|2|0.3684210526315789|5|3|2|25|2|0.8096649392103691|0.7980790103229134|2.4485716147883085|-1.93411304453048|1|0|False|1|1
41283|1,4-dimethyl-5-octylnaphthalene|CCCCCCCCc1cccc2c(C)ccc(C)c12|20|268.444|6.359640000000006|0.0|0|0|0.5|7|2|2|20|0|0.5124536409381227|0.3202768364703557|1.958024297415728|0.2505628662391451|0|0|False|1|1
41284|2-chloro-1-(4-ethylphenyl)-2-methylpropan-1-one|CCc1ccc(C(=O)C(C)(C)Cl)cc1|14|210.704|3.4491000000000023|17.07|1|0|0.4166666666666667|3|1|1|14|0|0.55185391161535|0.158871005744136|2.032158756170308|-0.5430177803403428|1|0|False|1|1
41286|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-trimethylazanium;bromide|C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|23|314.40500000000003|2.1719|46.53|3|1|0.3157894736842105|6|2|2|23|0|0.6564847670411685|0.598504785124706|2.2727666960507555|0.0452270600344957|1|0|False|1|1
41287|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-trimethylazanium|C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|23|314.40500000000003|2.1719|46.53|3|1|0.3157894736842105|6|2|2|23|0|0.6564847670411685|0.598504785124706|2.2727666960507555|0.0452270600344957|1|0|False|1|1
41288|ethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium;bromide|CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|24|328.4320000000001|2.5620000000000003|46.53|3|1|0.35|7|2|2|24|0|0.6275620934537514|0.6088501783361235|2.4037691989383525|-0.1138136264331083|1|0|False|1|1
41289|butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium;bromide|CCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|26|356.48600000000005|3.342200000000002|46.53|3|1|0.4090909090909091|9|2|2|26|0|0.5536261131864147|0.5409090204734863|2.425381438884102|-0.0615834208741384|1|0|False|1|1
41290|butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium|CCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|26|356.48600000000005|3.342200000000002|46.53|3|1|0.4090909090909091|9|2|2|26|0|0.5536261131864147|0.5409090204734863|2.425381438884102|-0.0615834208741384|1|0|False|1|1
41291|hexyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium;bromide|CCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|28|384.54|4.122400000000003|46.53|3|1|0.4583333333333333|11|2|2|28|0|0.3600530998552724|0.4806685561799829|2.435584370368602|0.0352329924846571|1|0|False|1|1
41292|hexyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium|CCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|28|384.54|4.122400000000003|46.53|3|1|0.4583333333333333|11|2|2|28|0|0.3600530998552724|0.4806685561799829|2.435584370368602|0.0352329924846571|1|0|False|1|1
41293|decyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium;bromide|CCCCCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|32|440.6480000000001|5.682800000000007|46.53|3|1|0.5357142857142857|15|2|2|32|0|0.2200407570810399|0.494212706819108|2.4994728159377804|0.030828868424075|0|0|False|1|1
41294|decyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium|CCCCCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|32|440.6480000000001|5.682800000000007|46.53|3|1|0.5357142857142857|15|2|2|32|0|0.2200407570810399|0.494212706819108|2.4994728159377804|0.030828868424075|0|0|False|1|1
41296|2-[butyl(methyl)amino]-1-(2,3-dihydro-1H-inden-5-yl)ethanone|CCCCN(C)CC(=O)c1ccc2c(c1)CCC2|18|245.366|3.089900000000002|20.31|2|0|0.5625|6|2|1|18|0|0.7178091363132217|0.2228232739906556|2.040420855856169|-1.1216023887899946|1|0|False|1|1
41298|2-(azepan-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone|O=C(CN1CCCCCC1)c1ccc2c(c1)CCC2|19|257.37699999999995|3.2340000000000018|20.31|2|0|0.5882352941176471|3|3|1|19|0|0.7748276672254367|0.207384369740362|1.889626141326716|-1.132896966433216|1|0|False|1|1
41300|2-(azepan-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol|OC(CN1CCCCCC1)c1ccc2c(c1)CCC2|19|259.393|3.0847000000000016|23.47|2|1|0.6470588235294118|3|3|1|19|2|0.9014383577340932|0.2555135693933697|2.4553300364218966|-0.7170953712224315|1|0|False|1|1
41302|1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylpiperazin-1-yl)ethanone|CN1CCN(CC(=O)c2ccc3c(c2)CCC3)CC1|19|258.36499999999995|1.6054000000000002|23.55|3|0|0.5625|3|3|1|19|0|0.7695645335027153|0.257615647921906|1.9627362162517912|-1.2722854952792586|1|0|False|1|1
41307|4,9-dimethyl-1,2,3,4-tetrahydroacridine|Cc1c2c(nc3ccccc13)C(C)CCC2|16|211.308|3.9830200000000033|12.89|1|0|0.4|0|3|2|16|2|0.6419061420883194|0.1750616510526127|2.691213753625549|-0.0199493417381124|1|0|False|1|1
41308|1H-indol-3-yl(pyridin-3-yl)methanol|OC(c1cccnc1)c1c[nH]c2ccccc12|17|224.26300000000003|2.6446000000000005|48.91|2|2|0.0714285714285714|2|3|3|17|2|0.7026437616166662|0.4274249214187409|2.489432421990683|-0.3901782398158763|1|0|False|1|1
41314|2-(2-hexyl-6-hydroxyphenyl)-8-hydroxyquinoline-4-carboxylic acid|CCCCCCc1cccc(O)c1-c1cc(C(=O)O)c2cccc(O)c2n1|27|365.4290000000001|5.134000000000006|90.65|4|3|0.2727272727272727|7|3|3|27|0|0.5047313664031137|0.8005840574772657|2.377503492202393|0.1768521399008593|0|0|False|1|1
41317|9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid|COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C|24|326.4360000000001|5.167060000000005|46.53|2|1|0.2857142857142857|6|1|1|24|0|0.5794537711852106|0.3551176333060992|2.90805467899002|1.3758896446651043|0|0|False|1|1
41322|4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol|OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45|23|302.32900000000006|3.431800000000002|52.99|3|2|0.2|0|6|4|23|8|0.3863599349517377|0.4623291254706248|3.720482626279504|1.4186606345381996|1|0|False|1|1
41328|6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one|CN(C)CCOc1ccc2c(c1)CCC(=Cc1ncc([N+](=O)[O-])n1C)C2=O|27|370.4090000000001|2.4812000000000003|90.5|7|0|0.3684210526315789|6|3|2|27|0|0.4407545426540499|0.5712215280545693|2.93075550029956|-0.8860030515456927|1|0|False|1|1
41332|N-[2-hydroxy-2-(1H-indol-3-yl)-2-methylsulfanylethyl]-1H-indole-3-carboxamide|CSC(O)(CNC(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12|26|365.4580000000001|3.5873000000000017|80.91|3|4|0.15|5|4|4|26|2|0.4081136936991759|0.4755073867151979|3.153032868075327|-0.4434976498581846|1|0|False|1|1
41337|[5-(azaniumylmethyl)acridin-4-yl]methylazanium;dichloride|[NH3+]Cc1cccc2cc3cccc(C[NH3+])c3nc12|18|239.322|0.8717999999999999|68.17|1|2|0.1333333333333333|2|3|3|18|0|0.640177421430438|0.3745689984932657|3.4281896863469434|-0.2679761907742222|0|0|False|1|1
41338|[5-(aminomethyl)acridin-4-yl]methanamine|NCc1cccc2cc3cccc(CN)c3nc12|18|237.30599999999995|2.3054|64.93|3|2|0.1333333333333333|2|3|3|18|0|0.672082046539039|0.5606003445184183|2.340313354985998|-0.28257827718975|1|0|False|1|1
41340|6-[[2-[[2-[[amino(pyridin-4-yl)methylidene]amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(NC(=O)CN=C(N)c3ccncc3)c3ccccc3)C(=O)N2C1C(=O)O|36|510.5760000000002|0.2761000000000022|167.07999999999998|7|4|0.3333333333333333|8|4|2|36|8|0.2230834735548372|0.3906425906292769|3.976646192390097|-0.0613309671942472|0|0|False|1|1
41346|9-[3-[benzyl(ethyl)amino]-2-hydroxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one|CCN(Cc1ccccc1)CC(O)COc1c2oc(C)cc2c(O)c2c(=O)ccoc12|31|423.46500000000015|3.815020000000003|96.28000000000002|7|2|0.2916666666666667|8|4|4|31|2|0.4447521822223969|0.6731819852943385|3.309444187109168|0.1912498929503203|1|0|False|1|1
41348|5-[3-[benzyl(propan-2-yl)amino]-2-hydroxypropoxy]-9-methoxy-2-methylfuro[3,2-g]chromen-4-one|COc1c2occc(OCC(O)CN(Cc3ccccc3)C(C)C)c-2c(=O)c2cc(C)oc12|33|451.5190000000002|4.4581200000000045|85.28|7|1|0.3461538461538461|9|4|2|33|2|0.4021449137355629|0.623958944451917|3.3700374165656184|-0.1949430346604627|1|1|False|1|1
41350|9-[3-(ethylamino)-2-hydroxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one|CCNCC(O)COc1c2oc(C)cc2c(O)c2c(=O)ccoc12|24|333.34000000000003|1.90242|105.07|7|3|0.3529411764705882|6|3|3|24|2|0.6325215751351055|0.6416361569140938|3.4606545890310763|1.087286994447122|1|0|False|1|1
41352|4-hydroxy-9-[2-hydroxy-3-(2-methylpropylamino)propoxy]-2-methylfuro[3,2-g]chromen-5-one|Cc1cc2c(O)c3c(=O)ccoc3c(OCC(O)CNCC(C)C)c2o1|26|361.3940000000001|2.53852|105.07|7|3|0.4210526315789473|7|3|3|26|2|0.5937491650108316|0.6631642421211251|3.46224602192148|0.8833986926212091|1|0|False|1|1
41354|9-[3-(tert-butylamino)-2-hydroxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one|Cc1cc2c(O)c3c(=O)ccoc3c(OCC(O)CNC(C)(C)C)c2o1|26|361.3940000000001|2.68102|105.07|7|3|0.4210526315789473|5|3|3|26|2|0.6414860994631142|0.6599605199724707|3.4955784975444484|0.8584453093726128|1|0|False|1|1
41356|5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-9-methoxy-2-methylfuro[3,2-g]chromen-4-one|COc1c2occc(OCC(O)CNC(C)C)c-2c(=O)c2cc(C)oc12|26|361.3940000000001|2.5455200000000007|94.07|7|2|0.4210526315789473|7|3|1|26|2|0.6677100294156855|0.4815932545137443|3.4338787142291736|0.3638695277755511|1|0|False|1|1
41361|3-(3-aminopropyl)-1H-indole-4,7-diol|NCCCc1c[nH]c2c(O)ccc(O)c12|15|206.245|1.4703999999999997|82.27000000000001|3|4|0.2727272727272727|3|2|2|15|0|0.5738160623582849|0.3739742470179554|2.5650309210017177|1.1601181384690866|1|0|False|1|1
41362|1,2,3,5-tetrachloro-4-(2-chlorophenyl)benzene|Clc1ccccc1-c1c(Cl)cc(Cl)c(Cl)c1Cl|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.4078437163331892|0.2688858291871013|2.0458428360211585|-0.6546742216668294|0|0|False|1|1
41363|1,2,3,4-tetrachloro-5-(2,3-dichlorophenyl)benzene|Clc1cccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.2634250413765304|-0.6458761535869056|0|0|False|1|1
41367|9-[2-hydroxy-3-(propan-2-ylamino)propoxy]-5-methoxy-2-methylfuro[3,2-g]chromen-4-one|COc1ccoc2c(OCC(O)CNC(C)C)c3oc(C)cc3c(=O)c1-2|26|361.3940000000001|2.5455200000000007|94.07|7|2|0.4210526315789473|7|3|1|26|2|0.6677100294156855|0.4815932545137443|3.4247325603830188|0.4396738237252435|1|0|False|1|1
41368|1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol|CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1|20|295.77|2.916100000000001|60.17|5|1|0.4285714285714285|4|2|2|20|4|0.9419547528114276|0.730521753774766|3.283380190038242|-0.7187053083452449|1|0|False|1|1
41369|[tert-butyl(fluoro)phosphoryl]benzene|CC(C)(C)P(=O)(F)c1ccccc1|13|200.19300000000004|3.3580000000000023|17.07|1|0|0.4|1|1|1|13|2|0.6350695302213443|0.1355748944654733|3.149180377489272|-0.3591767126890615|1|0|False|1|1
41370|3-benzylpyrido[3,4-e][1,2,4]triazine|c1ccc(Cc2nnc3ccncc3n2)cc1|17|222.25100000000003|2.0106|51.56|4|0|0.0769230769230769|2|3|3|17|0|0.6651787222700761|0.5049854650261884|2.2637769890803767|-1.0285271871923058|1|0|False|1|1
41372|1,3-bis(methoxymethyl)-5,5-diphenylimidazolidine-2,4-dione|COCN1C(=O)N(COC)C(c2ccccc2)(c2ccccc2)C1=O|25|340.3790000000001|2.402200000000001|59.080000000000005|4|0|0.2631578947368421|6|3|2|25|0|0.7578841009528424|0.634205428316233|2.588261637043381|-0.301279602665452|1|0|False|1|1
41374|5,8-dimethyl-1-octyl-1,2,3,4-tetrahydronaphthalene|CCCCCCCCC1CCCc2c(C)ccc(C)c21|20|272.476|6.473940000000007|0.0|0|0|0.7|7|2|1|20|2|0.4986277170924852|0.2275570280432651|2.700664210440351|0.5923708545245502|0|0|False|1|1
41376|2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine|Cc1[nH]cnc1CSCCNC(N)=NCCCc1cnc[nH]1|22|321.45399999999995|1.2115199999999997|107.77|4|4|0.5|9|2|2|22|0|0.3153591735146823|0.4380138529510863|3.057923357186757|-0.7722037647431772|1|0|True|1|1
41377|3,3-diphenylprop-2-enylazanium;chloride|[NH3+]CC=C(c1ccccc1)c1ccccc1|16|210.3|2.3602|27.64|0|1|0.0666666666666666|3|2|2|16|0|0.805171377572622|0.2652504476824396|2.315354367328693|-0.0257875043061312|1|0|False|1|1
41378|3,3-diphenylprop-2-en-1-amine|NCC=C(c1ccccc1)c1ccccc1|16|209.292|3.0770000000000017|26.02|1|1|0.0666666666666666|3|2|2|16|0|0.8256084732333095|0.2922670403331622|1.8362892282124896|0.0121296129480874|1|0|False|1|1
41381|N-ethyl-N-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline|C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|23|333.266|3.924200000000004|89.52|5|0|0.3846153846153846|6|1|1|23|0|0.4469305721622792|0.4754934548160947|2.747017999831721|-1.1401929681826002|1|0|False|1|1
41386|5-amino-2-[1-(3,4-dichlorophenyl)ethyl]-4H-pyrazol-3-one|CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O|17|272.13500000000005|2.5589000000000013|58.69|3|1|0.2727272727272727|2|2|1|17|2|0.8989503761193676|0.364700463305016|3.398439886873628|-0.934757289431353|1|0|False|1|1
41389|(4-chloro-2-hydroxyphenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc(Cl)cc1O|16|232.666|3.276600000000001|37.3|2|1|0.0|2|2|2|16|0|0.8072404806771969|0.3627413105571906|1.5829546291944858|-0.489173110212125|1|0|False|1|1
41392|1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone|CC(=O)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2|25|352.503|3.8850000000000033|23.550000000000004|4|0|0.3809523809523809|2|4|2|25|2|0.7653756385187581|0.441255596269219|2.831965845557539|-0.4665698757146799|1|0|False|1|1
41395|methanesulfonic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide|CN1CCN(C2Cc3ccccc3Sc3ccc(C(N)=O)cc32)CC1|25|353.4910000000002|2.7813000000000008|49.57|4|1|0.35|2|4|2|25|2|0.9019344524212474|0.628134812403442|2.851454307096001|-0.6317913937028119|1|0|False|1|1
41396|5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide|CN1CCN(C2Cc3ccccc3Sc3ccc(C(N)=O)cc32)CC1|25|353.4910000000002|2.7813000000000008|49.57|4|1|0.35|2|4|2|25|2|0.9019344524212474|0.628134812403442|2.851454307096001|-0.6317913937028119|1|0|False|1|1
41400|[5-(4-methylpiperazin-1-yl)-5,6,6a,10a-tetrahydrobenzo[b][1]benzothiepin-3-yl]methanol|CN1CCN(C2CC3C=CC=CC3Sc3ccc(CO)cc32)CC1|24|342.5080000000002|3.0740000000000016|26.71|4|1|0.5|2|4|1|24|6|0.8935090565744107|0.3782362457127267|3.916574330444119|0.4374040453781709|1|0|False|1|1
41402|8-ethoxy-3-(2-phenylethyl)-2,4-dihydro-1,3-benzoxazine|CCOc1cccc2c1OCN(CCc1ccccc1)C2|21|283.371|3.4799000000000024|21.700000000000003|3|0|0.3333333333333333|5|3|2|21|0|0.8382837547635554|0.4051860594040711|2.0667666973552468|-1.1208472638565234|1|0|False|1|1
41403|N-(4-chlorophenyl)sulfanyl-N'-(2,4-dimethylphenyl)-N-methylmethanimidamide|Cc1ccc(N=CN(C)Sc2ccc(Cl)cc2)c(C)c1|20|304.84600000000006|5.255740000000004|15.6|2|0|0.1875|4|2|2|20|0|0.4350321763347467|0.3082444724355945|2.7388646964903387|-1.2279043275171453|0|0|False|1|1
41404|1,2,3,4-tetrachloro-5-(2-chlorophenyl)benzene|Clc1ccccc1-c1cc(Cl)c(Cl)c(Cl)c1Cl|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.4078437163331892|0.2688858291871013|2.075741498228515|-0.6761965231275471|0|0|False|1|1
41410|3-(4-chlorophenyl)-2-[(2-phenylacetyl)amino]propanoic acid|O=C(Cc1ccccc1)NC(Cc1ccc(Cl)cc1)C(=O)O|22|317.772|2.6946000000000003|66.4|2|2|0.1764705882352941|6|2|2|22|2|0.8605498039560638|0.5373484329448581|2.029081763093707|-0.6081143085819045|1|0|False|1|1
41412|3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoic acid|CC(C)COC(=O)NC(Cc1ccc(Cl)cc1)C(=O)O|20|299.754|2.7179|75.63|3|2|0.4285714285714285|6|1|1|20|2|0.8466184712598962|0.4616722497200062|2.266736815028745|-0.5182977239167985|1|0|False|1|1
41413|2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-(4-chlorophenyl)propanoic acid|Cc1ccc(C(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1N(CCCl)CCCl|29|457.7850000000002|4.358120000000003|69.64|3|2|0.3333333333333333|10|2|2|29|2|0.5202110337390429|0.5651919495197514|2.7706078001328915|-0.712408353050642|1|0|False|1|1
41415|3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid|O=C(NC(Cc1ccc(Cl)cc1)C(=O)O)OCc1ccccc1|23|333.7710000000001|3.262100000000001|75.63000000000001|3|2|0.1764705882352941|6|2|2|23|2|0.8503989424183507|0.6781548158836033|2.0926213054316545|-0.4907954016342478|1|0|False|1|1
41416|2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-3-(4-chlorophenyl)propanoic acid|O=C(Cc1ccc(N(CCCl)CCCl)cc1)NC(Cc1ccc(Cl)cc1)C(=O)O|29|457.7850000000001|3.978600000000002|69.64|3|2|0.3333333333333333|11|2|2|29|2|0.5008531573740237|0.5474086862527481|2.6986226932952846|-0.6656265879130965|1|0|True|1|1
41417|2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid|O=C(CCBr)NC(Cc1ccc(Cl)cc1)C(=O)O|18|334.5970000000001|2.2369|66.4|2|2|0.3333333333333333|6|1|1|18|2|0.7841356861939521|0.3845925892139781|2.350685215906564|-0.4406520428037889|1|0|False|1|1
41418|cyclopropylmethyl-[2-(1H-indol-3-yl)ethyl]azanium;chloride|c1ccc2c(CC[NH2+]CC3CC3)c[nH]c2c1|16|215.32|1.6837999999999993|32.4|0|2|0.4285714285714285|5|3|2|16|0|0.711481100249279|0.2999180991447608|3.1878388190471867|-0.1153928780880956|1|0|False|1|1
41419|N-(cyclopropylmethyl)-2-(1H-indol-3-yl)ethanamine|c1ccc2c(CCNCC3CC3)c[nH]c2c1|16|214.312|2.710000000000001|27.82|1|2|0.4285714285714285|5|3|2|16|0|0.735837174070809|0.3254826505265196|1.933073843597105|-0.3025353749278831|1|0|False|1|1
41420|cyclopropyl-[2-(1H-indol-3-yl)ethyl]azanium;chloride|c1ccc2c(CC[NH2+]C3CC3)c[nH]c2c1|15|201.293|1.4361999999999997|32.4|0|2|0.3846153846153846|4|3|2|15|0|0.7500581263357409|0.2872322989911064|3.235065636286434|-0.0994742581440153|1|0|False|1|1
41421|N-[2-(1H-indol-3-yl)ethyl]cyclopropanamine|c1ccc2c(CCNC3CC3)c[nH]c2c1|15|200.285|2.4624|27.82|1|2|0.3846153846153846|4|3|2|15|0|0.7792539479375374|0.3123635570273729|1.8730163355871348|-0.5033173373549686|1|0|False|1|1
41422|cyclopropyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]azanium;chloride|COc1ccc2[nH]cc(CC[NH2+]C3CC3)c2c1|17|231.319|1.4448|41.63|1|2|0.4285714285714285|5|3|2|17|0|0.8031220698368559|0.3592677001189479|3.2173146195171647|-0.1113042975466176|1|0|False|1|1
41423|N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclopropanamine|COc1ccc2[nH]cc(CCNC3CC3)c2c1|17|230.31099999999995|2.471|37.05|2|2|0.4285714285714285|5|3|2|17|0|0.8276155364951774|0.4242686230847583|1.9942499413382|-0.4676364262621646|1|0|False|1|1
41424|cyclopropyl-[2-(7-methoxy-1H-indol-3-yl)ethyl]azanium;chloride|COc1cccc2c(CC[NH2+]C3CC3)c[nH]c12|17|231.319|1.4447999999999996|41.63|1|2|0.4285714285714285|5|3|2|17|0|0.8031220698368559|0.3592677001189479|3.364643347931608|-0.0296909109382058|1|0|False|1|1
41425|N-[2-(7-methoxy-1H-indol-3-yl)ethyl]cyclopropanamine|COc1cccc2c(CCNC3CC3)c[nH]c12|17|230.311|2.471|37.05|2|2|0.4285714285714285|5|3|2|17|0|0.8276155364951774|0.4242686230847583|2.1415786697526453|-0.3860230396537528|1|0|False|1|1
41428|2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid|O=C(O)COc1nc(Cl)c(Cl)cc1Cl|14|256.472|2.5052000000000003|59.42|3|1|0.1428571428571428|3|1|1|14|0|0.8442463984308842|0.3877543381562097|2.3841916044031564|-0.918325337923|1|0|False|1|1
41430|1-nitrofluoren-9-one|O=C1c2ccccc2-c2cccc([N+](=O)[O-])c21|17|225.203|2.8062000000000014|60.21|3|0|0.0|1|3|2|17|0|0.4722335241186587|0.3856717314253862|1.8949156203020951|-0.5408767248698235|1|0|False|1|1
41437|4-[(4-ethylphenyl)diazenyl]-N-methylaniline|CCc1ccc(N=Nc2ccc(NC)cc2)cc1|18|239.32200000000003|4.706100000000004|36.75|3|1|0.2|4|2|2|18|0|0.7708187968310929|0.5100584061954058|2.102713354985997|-0.7276979990874943|1|0|True|1|1
41443|3-chloro-3-(4-iodophenyl)prop-2-enal|O=CC=C(Cl)c1ccc(I)cc1|12|292.503|3.0698000000000016|17.07|1|0|0.0|2|1|1|12|0|0.4650161261575429|0.1601415628548995|2.654042260708538|-0.5821426662614168|1|0|False|1|1
41445|N-methyl-N-[4-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]phenyl]acetamide;hydrochloride|CC(=O)N(C)c1ccc(Nc2cc(C)[nH]c3ccc4ncnc4c23)cc1|26|345.40600000000006|4.145820000000002|73.91|4|2|0.15|3|4|4|26|0|0.5849720818797375|0.714655288406257|2.603242795076966|-1.418448116696416|1|0|False|1|1
41446|N-methyl-N-[4-[(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)amino]phenyl]acetamide|CC(=O)N(C)c1ccc(Nc2cc(C)[nH]c3ccc4ncnc4c23)cc1|26|345.40600000000006|4.145820000000002|73.91|4|2|0.15|3|4|4|26|0|0.5849720818797375|0.714655288406257|2.603242795076966|-1.418448116696416|1|0|False|1|1
41448|2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid|O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2|20|268.268|2.437100000000001|63.6|3|1|0.125|2|3|2|20|0|0.9081926257741818|0.5198002956590929|2.055338467456215|0.14459184175868|1|0|False|1|1
41449|2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]chromen-4-one|CC(C)NCC(O)COc1ccc(-c2cc(=O)c3ccccc3o2)cc1|26|353.41800000000006|3.197700000000001|71.69999999999999|5|2|0.2857142857142857|7|3|3|26|2|0.6824524881557846|0.9109280543636588|2.585967279717739|-0.013388478883568|1|0|False|1|1
41450|2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one|CC(C)(C)NCC(O)COc1ccc(-c2cc(=O)c3ccccc3o2)cc1|27|367.4450000000001|3.5878000000000023|71.69999999999999|5|2|0.3181818181818182|6|3|3|27|2|0.6966387232154034|0.9261347775887604|2.648341178506369|-0.0738796824944025|1|0|False|1|1
41451|2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylchromen-4-one|Cc1c(-c2ccc(OCC(O)CNC(C)C)cc2)oc2ccccc2c1=O|27|367.4450000000001|3.506120000000002|71.7|5|2|0.3181818181818182|7|3|3|27|2|0.6686476663994352|0.923881451149536|2.6532766036075834|-0.0907288598930173|1|0|False|1|1
41452|2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methyl-3H-chromen-4-one|CC(C)(C)NCC(O)COc1ccc(C2(C)CC(=O)c3ccccc3O2)cc1|28|383.48800000000006|3.695000000000003|67.78999999999999|5|2|0.4347826086956521|6|3|2|28|4|0.7962066201417118|0.8501006605010791|3.268596145872136|0.132821453028276|1|0|False|1|1
41454|N-[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)-5-methylsulfanylpyrimidin-2-yl]-N-methylbenzamide;chloride|CSc1c(Cl)nc(N(C)C(=O)c2ccccc2)nc1N1CC[NH+](C)CC1|26|392.9360000000002|1.4631999999999994|53.77|5|1|0.3888888888888889|4|3|2|26|0|0.6303555960694145|0.7659123828150083|3.647118635933629|-0.9562509608644926|1|0|False|1|1
41455|N-[4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-yl]-N-methylbenzamide|CSc1c(Cl)nc(N(C)C(=O)c2ccccc2)nc1N1CCN(C)CC1|26|391.9280000000002|2.880300000000001|52.57000000000001|6|0|0.3888888888888889|4|3|2|26|0|0.5897119325960353|0.6090113652584425|2.6237816496322584|-1.202244991629877|1|0|False|1|1
41456|[2-(3-chloroanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1cccc(Cl)c1|16|241.742|1.2032|33.54|1|2|0.4166666666666667|5|1|1|16|0|0.7983430057141723|0.2421164670693217|3.187291132690989|-1.4611155520607375|1|0|False|1|1
41457|N-(3-chlorophenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1cccc(Cl)c1|16|240.734|2.620300000000001|32.34|2|1|0.4166666666666667|5|1|1|16|0|0.8582901717488703|0.2901430856321141|1.7040407830406394|-2.3454801409491752|1|0|False|1|1
41458|3-methyl-3-piperidin-1-yl-1H-indol-2-one|CC1(N2CCCCC2)C(=O)Nc2ccccc21|17|230.31100000000004|2.3398000000000003|32.34|2|1|0.5|1|3|1|17|2|0.8027981941313982|0.2284048207085094|2.905715963591941|0.0898915224105706|1|0|False|1|1
41459|2-(anthracen-9-ylmethylidene)propanedinitrile|N#CC(C#N)=Cc1c2ccccc2cc2ccccc12|20|254.292|4.423560000000002|47.58|2|0|0.0|1|3|3|20|0|0.4762895264469581|0.340763464181282|2.286274681333083|-0.54810585610582|1|0|True|1|1
41462|3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one|CN1CC(O)N(c2nnc(C(C)(C)C)s2)C1=O|17|256.331|1.0257999999999998|69.56|5|1|0.7|1|2|1|17|2|0.8143374719013529|0.4015628503069327|3.4434342681445305|-0.8533222207232589|1|0|False|1|1
41479|1,3-dichloro-5,5-bis(4-chlorophenyl)imidazolidine-2,4-dione|O=C1N(Cl)C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)N1Cl|23|390.0530000000001|4.808800000000002|40.620000000000005|2|0|0.0666666666666666|2|3|2|23|0|0.5458159454493933|0.3647383688277072|2.862188124622186|-0.1994541201277608|1|0|False|1|1
41484|dimethylazanium;2-(2,4,5-trichlorophenoxy)propanoate|CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]|15|268.503|2.1640000000000006|49.36|3|0|0.2222222222222222|3|1|1|15|2|0.7894485726330456|0.3146841278296391|3.0454231719717964|-1.0537599044492665|1|0|False|1|1
41486|3-(2-acetyloxyphenyl)prop-2-enoic acid|CC(=O)Oc1ccccc1C=CC(=O)O|15|206.197|1.7097|63.60000000000001|3|1|0.0909090909090909|3|1|1|15|0|0.4642226849077813|0.3683261183770928|1.910178522181028|0.3973010308123333|1|0|False|1|1
41487|3-(6-methoxy-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpentanoic acid|CCC(C1=Cc2ccc(OC)cc2CC1)C(C)(C)C(=O)O|21|288.38699999999994|4.161800000000002|46.53|2|1|0.5|5|2|1|21|2|0.8845076987212583|0.3382334332546181|3.2953507399345234|0.7819570439849668|1|0|False|1|1
41488|3-(6-methoxy-3,4-dihydronaphthalen-2-yl)-2,2-dimethylhexanoic acid|CCCC(C1=Cc2ccc(OC)cc2CC1)C(C)(C)C(=O)O|22|302.414|4.551900000000003|46.53|2|1|0.5263157894736842|6|2|1|22|2|0.8380940227303857|0.3464277292788281|3.295652581952269|0.7669258859556046|1|0|False|1|1
41489|2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one|CC(c1ccccc1)C(C(=O)c1ccc(OCCN2CCCC2)cc1)c1ccccc1|31|413.56100000000015|5.931400000000005|29.54|3|0|0.3214285714285714|9|4|3|31|4|0.4071838983032799|0.4648905373678562|2.805772186468676|-0.649797479249271|0|0|False|1|1
41493|1-(furan-3-yl)-4-hydroxy-4,8-dimethylnonane-1,6-dione|CC(C)CC(=O)CC(C)(O)CCC(=O)c1ccoc1|19|266.33699999999993|2.998800000000002|67.50999999999999|4|1|0.6|8|1|1|19|2|0.734366445120337|0.4906299465235731|3.356341154715369|1.0491927785743422|1|0|False|1|1
41496|1-[[2-(1-hydroxyethyl)-1-benzofuran-7-yl]oxy]-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1cccc2cc(C(C)O)oc12|21|293.36300000000006|2.2238|74.86|5|3|0.5|7|2|2|21|4|0.7296664442683087|0.700650526868147|3.171683394871596|-0.0425657318719509|1|0|False|1|1
41499|3-[4-(dimethylamino)phenyl]-7,8-dihydro-1,2,3-benzotriazin-4-one|CN(C)c1ccc(-n2nnc3c(c2=O)C=CCC3)cc1|20|268.31999999999994|1.6529|51.02|5|0|0.2666666666666666|2|3|2|20|0|0.8307877176044953|0.4959090633320782|2.824161949237592|-0.8651925113913401|1|0|True|1|1
41500|N-ethyl-2-(1H-indol-3-yl)-2-oxoacetamide|CCNC(=O)C(=O)c1c[nH]c2ccccc12|16|216.24|1.4867|61.96|2|2|0.1666666666666666|3|2|2|16|0|0.6027565106308823|0.4307712555405081|2.019797706117563|-0.7005238210229813|1|0|False|1|1
41501|2-(1-methylindol-3-yl)-2-oxo-N-propan-2-ylacetamide|CC(C)NC(=O)C(=O)c1cn(C)c2ccccc12|18|244.294|1.8856|51.1|3|1|0.2857142857142857|3|2|2|18|0|0.6617903560142154|0.5192514627541507|2.086354515473861|-1.1144661976976666|1|0|False|1|1
41502|2-(methylamino)-1-(1-methylindol-3-yl)ethanol|CNCC(O)c1cn(C)c2ccccc12|15|204.273|1.4311|37.19|3|2|0.3333333333333333|3|2|2|15|2|0.7933168512372616|0.4614667151969011|2.67736146444855|-0.0149807613486733|1|0|False|1|1
41503|2-(benzylamino)-1-(1-methylindol-3-yl)ethanol|Cn1cc(C(O)CNCc2ccccc2)c2ccccc21|21|280.37100000000004|3.001500000000002|37.19|3|2|0.2222222222222222|5|3|3|21|2|0.7536281655299338|0.6069645440858847|2.408701546332612|-0.6929598632604809|1|0|False|1|1
41511|2-(4-prop-2-ynoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione|C#CCOc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1|21|281.311|2.1542000000000003|46.61|3|0|0.2941176470588235|3|3|1|21|4|0.4843537560976665|0.3149336385917125|3.11552228081324|-1.0007637361343142|1|0|False|1|1
41519|3-(2,3,5,6-tetramethylphenyl)propanoic acid|Cc1cc(C)c(C)c(CCC(=O)O)c1C|15|206.285|2.9374800000000008|37.3|1|1|0.4615384615384615|3|1|1|15|0|0.8251814403206754|0.2248509886403232|2.0671579708749217|0.1505993855854133|1|0|False|1|1
41521|1,2,3,5-tetrachloro-4-(3,4,5-trichlorophenoxy)benzene|Clc1cc(Oc2c(Cl)cc(Cl)c(Cl)c2Cl)cc(Cl)c1Cl|20|411.32600000000014|8.0527|9.23|1|0|0.0|2|2|2|20|0|0.3588045574757431|0.2109947399655997|2.456933211937157|-0.421809720118405|0|0|False|1|1
41524|1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(C)=O|22|302.33400000000006|1.4516|113.35|7|2|0.2666666666666666|5|2|2|22|0|0.8033910223245121|0.6028754945543588|2.3962895110329114|0.1231840991872408|1|0|False|1|1
41525|1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanol|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(C)O|22|304.35|1.3022999999999998|116.51|7|3|0.3333333333333333|5|2|2|22|2|0.7618851221987601|0.5413888835162254|2.9715325819522693|0.2464599528947364|1|0|False|1|1
41526|2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]propan-2-ol|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(C)(C)O|23|318.37700000000007|1.4764|116.51|7|3|0.375|5|2|2|23|0|0.7640338573779825|0.5513042650187344|2.709276745678548|0.3457081381979001|1|0|False|1|1
41531|2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetic acid|O=C(O)Cc1ccc2c(c1)OCc1ccccc1C2=O|20|268.268|2.437100000000001|63.6|3|1|0.125|2|3|2|20|0|0.9081926257741818|0.5198002956590929|2.030335228589818|0.1973694177015|1|0|False|1|1
41532|2-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)propanoic acid|CC(C(=O)O)c1ccc2c(c1)OCc1cc(Cl)ccc1C2=O|22|316.74|3.651500000000002|63.6|3|1|0.1764705882352941|2|3|2|22|2|0.9181797087971733|0.5522250596599307|2.699832985483164|0.04082912094435|1|0|False|1|1
41533|2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)propanoic acid|CC(C(=O)O)c1ccc2c(c1)OCc1ccccc1C2=O|21|282.295|2.9981000000000018|63.6|3|1|0.1764705882352941|2|3|2|21|2|0.9193026300163704|0.5306576919609531|2.58778032890042|0.3056778903082714|1|0|False|1|1
41534|3,4-dinitrofluoranthene|O=[N+]([O-])c1ccc2c3c(ccc([N+](=O)[O-])c13)-c1ccccc1-2|22|292.25|4.303600000000002|86.28|4|0|0.0|2|4|3|22|0|0.4067617049069634|0.5826487469830002|2.256320379519263|-0.3947570877469545|1|0|False|1|1
41535|4-[4-(4-chlorobenzoyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride|O=C(CCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1|27|387.8820000000002|5.036900000000005|37.38|3|0|0.3636363636363636|7|3|2|27|0|0.6246016403211508|0.5134714166185251|1.9283843034963617|-1.2933523532888926|0|0|False|1|1
41536|4-[4-(4-chlorobenzoyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1|27|387.8820000000002|5.036900000000005|37.38|3|0|0.3636363636363636|7|3|2|27|0|0.6246016403211508|0.5134714166185251|1.9283843034963617|-1.2933523532888926|0|0|False|1|1
41540|1,2,4-trichloro-3-phenylbenzene|Clc1ccc(Cl)c(-c2ccccc2)c1Cl|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6070627742416598|0.2518132599422518|1.68362103089183|-0.6755866518522732|0|0|False|1|1
41541|1,2,3-trichloro-4-phenylbenzene|Clc1ccc(-c2ccccc2)c(Cl)c1Cl|15|257.547|5.313800000000001|0.0|0|0|0.0|1|2|2|15|0|0.6070627742416599|0.2518132599422518|1.6685023495731492|-0.6661230502466733|0|0|False|1|1
41544|N-methyl-2-[(2-morpholin-4-ylacetyl)amino]-N-phenylbenzamide|CN(C(=O)c1ccccc1NC(=O)CN1CCOCC1)c1ccccc1|26|353.4220000000001|2.2339|61.88000000000001|4|1|0.3|5|3|2|26|0|0.8954621007057432|0.7638452222175142|1.9199174894636608|-2.1560241092473387|1|0|False|1|1
41545|2-[methyl-(2-morpholin-4-ylacetyl)amino]-N-phenylbenzamide|CN(C(=O)CN1CCOCC1)c1ccccc1C(=O)Nc1ccccc1|26|353.422|2.2339|61.88|4|1|0.3|5|3|2|26|0|0.8954621007057433|0.763845222217514|1.962772258694427|-2.0236345359757992|1|0|False|1|1
41546|N-methyl-2-[methyl-(2-morpholin-4-ylacetyl)amino]-N-phenylbenzamide|CN(C(=O)c1ccccc1N(C)C(=O)CN1CCOCC1)c1ccccc1|27|367.44900000000007|2.2582000000000004|53.09|4|0|0.3333333333333333|5|3|2|27|0|0.8134868315941388|0.6289614340362666|2.1904416461537046|-1.826052734192955|1|0|False|1|1
41547|N-(4-methylphenyl)-2-[methyl-(2-piperidin-1-ylacetyl)amino]benzamide|Cc1ccc(NC(=O)c2ccccc2N(C)C(=O)CN2CCCCC2)cc1|27|365.4770000000002|3.6960200000000025|52.650000000000006|3|1|0.3636363636363636|5|3|2|27|0|0.8790309505871067|0.6509495869548665|1.9518490387610985|-1.9171087150745143|1|0|False|1|1
41548|N-methyl-N-(4-methylphenyl)-2-[methyl-(2-piperidin-1-ylacetyl)amino]benzamide|Cc1ccc(N(C)C(=O)c2ccccc2N(C)C(=O)CN2CCCCC2)cc1|28|379.5040000000003|3.7203200000000014|43.86000000000001|3|0|0.391304347826087|5|3|2|28|0|0.7952498861307429|0.5276104060547042|2.181567038333549|-1.7028441114764608|1|0|False|1|1
41550|N-[(4,4-diethyl-1,3-benzoxazin-2-yl)methyl]-N-ethylethanamine|CCN(CC)CC1=NC(CC)(CC)c2ccccc2O1|20|274.408|3.834600000000002|24.83|3|0|0.5882352941176471|6|2|1|20|0|0.7871720958922344|0.2955688731748477|3.159911399787042|-0.325392152385545|1|0|False|1|1
41551|2,4-dichloro-1-(3-chlorophenyl)benzene|Clc1cccc(-c2ccc(Cl)cc2Cl)c1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6489454818006694|0.2518132599422518|1.5489638880346843|-1.100512742220607|0|0|False|1|1
41555|1,2,5-trichloro-3-phenylbenzene|Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6070627742416598|0.2518132599422518|1.6589913605621582|-0.81264287873034|0|0|False|1|1
41556|1,2,4-trichloro-5-(2,4,6-trichlorophenoxy)benzene|Clc1cc(Cl)c(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1|19|376.8810000000001|7.399300000000001|9.23|1|0|0.0|2|2|2|19|0|0.4959127329795535|0.2087505052988476|2.0479303914883182|-0.7566725521666209|0|0|False|1|1
41558|1,2,6,7-tetrachlorodibenzofuran|Clc1ccc2c(oc3ccc(Cl)c(Cl)c32)c1Cl|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.454137285604876|-0.0279220329551705|0|0|False|1|1
41563|N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]dodecanamide|CCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1|30|425.5260000000001|1.7141999999999988|133.91000000000005|8|4|0.7619047619047619|13|2|1|30|8|0.3535316851857628|0.2075200888896254|3.489157775005645|0.4201970837174068|1|0|False|1|1
41574|9-[(2-chloro-6-fluorophenyl)methyl]purin-6-amine|Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl|19|277.68999999999994|2.2493|69.62|5|1|0.0833333333333333|2|3|3|19|0|0.7798620552363731|0.7002935947389594|2.268536123011696|-1.639385566707653|1|0|False|1|1
41575|2-[(4-iodobenzoyl)amino]acetic acid|O=C(O)CNC(=O)c1ccc(I)cc1|14|305.071|1.1055999999999997|66.4|2|2|0.1111111111111111|3|1|1|14|0|0.8221065399859238|0.3360917291116461|1.736121881238697|-1.2231205292385|1|0|False|1|1
41576|N-(3-hydroxyphenyl)hexanamide|CCCCCC(=O)Nc1cccc(O)c1|15|207.273|2.9110000000000005|49.33|2|2|0.4166666666666667|5|1|1|15|0|0.7292017009834726|0.3171784379831323|1.5733034484742472|-0.6403504411002532|1|0|False|1|1
41577|N-(3-hydroxyphenyl)-2,2-dimethylbutanamide|CCC(C)(C)C(=O)Nc1cccc(O)c1|15|207.273|2.7669000000000006|49.33|2|2|0.4166666666666667|3|1|1|15|0|0.8002598179149696|0.2932202989615433|1.985077349573148|-0.6215856405017867|1|0|False|1|1
41578|N-(3-hydroxyphenyl)-2-methylhexanamide|CCCCC(C)C(=O)Nc1cccc(O)c1|16|221.3|3.157000000000001|49.33|2|2|0.4615384615384615|5|1|1|16|2|0.8019943047149929|0.322309259248155|2.260398749064894|-0.2987809362240812|1|0|False|1|1
41631|1,3,6-trinitronaphthalene|O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2c1|19|263.165|2.5644|129.42000000000002|6|0|0.0|3|2|2|19|0|0.6173203294788904|0.4869879217500617|2.2977014322123|-0.8894805077739105|1|0|False|1|1
41632|2-methyl-N-(3-propan-2-yloxyphenyl)benzamide|Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1|20|269.344|4.034520000000002|38.33|2|1|0.2352941176470588|4|2|2|20|0|0.9094878634062542|0.4341497720888798|1.580337223962866|-1.844715656971415|1|0|False|1|1
41633|2,2-dimethyl-1-(4-phenoxyphenyl)propan-1-one|CC(C)(C)C(=O)c1ccc(Oc2ccccc2)cc1|19|254.329|4.707700000000004|26.3|2|0|0.2352941176470588|3|2|2|19|0|0.7414806875839798|0.31029937045424|1.6566341394606567|-0.3940107656131473|1|0|False|1|1
41636|3-(piperidin-4-ylmethyl)-1H-indol-5-ol|Oc1ccc2[nH]cc(CC3CCNCC3)c2c1|17|230.311|2.4156000000000004|48.05|2|3|0.4285714285714285|2|3|2|17|0|0.7416965359225918|0.3518241204069846|2.3397998126097868|0.546283188262806|1|0|False|1|1
41643|2-[4-(2-methylpropyl)phenyl]butanoic acid|CCC(C(=O)O)c1ccc(CC(C)C)cc1|16|220.31199999999995|3.463300000000002|37.3|1|1|0.5|5|1|1|16|2|0.8246558968193028|0.2472127328704065|2.2690858933159923|-0.0890193490544062|1|0|False|1|1
41648|3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea|CN(C)C(=O)Nc1cc(C(C)(C)C)on1|15|211.265|2.0656|58.370000000000005|3|1|0.6|1|1|1|15|0|0.773134401839548|0.3163660557515864|2.5126916986855736|-1.8203654750502527|1|0|False|1|1
41658|2-[2,3-dichloro-4-(thiophene-3-carbonyl)phenoxy]acetic acid|O=C(O)COc1ccc(C(=O)c2ccsc2)c(Cl)c1Cl|20|331.17600000000004|3.7493000000000016|63.6|4|1|0.0769230769230769|5|2|2|20|0|0.8477638711526184|0.7593019417371327|2.3406416695173125|-1.3383019272205854|1|0|False|1|1
41659|2-[2,3-dichloro-4-(5-methylthiophene-2-carbonyl)phenoxy]acetic acid|Cc1ccc(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)s1|21|345.203|4.0577200000000015|63.60000000000001|4|1|0.1428571428571428|5|2|2|21|0|0.8304214329368982|0.7704452276565299|2.324897871444316|-1.074204260362405|1|0|False|1|1
41660|2-[2,3-dichloro-4-(furan-2-carbonyl)phenoxy]acetic acid|O=C(O)COc1ccc(C(=O)c2ccco2)c(Cl)c1Cl|20|315.10800000000006|3.280800000000002|76.74000000000001|4|1|0.0769230769230769|5|2|2|20|0|0.8568779672944474|0.7562706614065153|2.2563236275592704|-0.8377334891394599|1|0|False|1|1
41661|2-[2,3-dichloro-4-[hydroxy(thiophen-2-yl)methyl]phenoxy]acetic acid|O=C(O)COc1ccc(C(O)c2cccs2)c(Cl)c1Cl|20|333.192|3.6000000000000014|66.76|4|2|0.1538461538461538|5|2|2|20|2|0.8773283022267994|0.7752182970278841|2.8409346705066003|-0.941869942702865|1|0|False|1|1
41662|2-[2,3-dichloro-4-(thiophen-2-ylmethyl)phenoxy]acetic acid|O=C(O)COc1ccc(Cc2cccs2)c(Cl)c1Cl|19|317.193|4.109100000000002|46.53|3|1|0.1538461538461538|5|2|2|19|0|0.902545505139085|0.6029298122248049|2.2558695531036186|-1.3789577842432212|1|0|False|1|1
41664|2-nitro-4-phenyldiazenylphenol|O=[N+]([O-])c1cc(N=Nc2ccccc2)ccc1O|18|243.22200000000004|3.715800000000002|88.09|5|1|0.0|3|2|2|18|0|0.5058099676815752|0.6687216946987314|2.2706633897928192|-0.8602708893278334|1|0|True|1|1
41680|4,5,15,16-tetramethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one;iodide|COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3cc[n+](C)c(c13)C2=O|27|366.3930000000001|2.910100000000001|57.870000000000005|5|0|0.238095238095238|4|4|3|27|0|0.519977834454077|0.7169726272139888|2.7965622695303285|1.0457725861937777|1|0|False|1|1
41681|4,5,15,16-tetramethoxy-10-methyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one|COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3cc[n+](C)c(c13)C2=O|27|366.3930000000001|2.910100000000001|57.870000000000005|5|0|0.238095238095238|4|4|3|27|0|0.519977834454077|0.7169726272139888|2.7965622695303285|1.0457725861937777|1|0|False|1|1
41689|3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione|CC1NC(=O)N(c2ccc(Cl)cc2)C1=O|15|224.647|1.7847|49.41|2|1|0.2|1|2|1|15|2|0.7396960488730053|0.2507253622786952|2.524114613738286|-0.9611667021552932|1|0|False|1|1
41691|2-[2-(2-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde|O=CC(=O)c1ccccc1-c1ccccc1C(=O)C=O|20|266.252|2.1168|68.28|4|0|0.0|5|2|2|20|0|0.4719702000631171|0.592023915638983|2.2910701909958338|-0.0472607276216|1|0|False|1|1
41693|N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide|CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1|27|386.56100000000015|4.214800000000004|32.78|4|0|0.5|8|3|2|27|0|0.6810921785688574|0.5572764233549024|2.6562011097670144|-1.1753221313557338|1|0|False|1|1
41694|N-[2-(N-ethyl-3-methyl-4-nitrosoanilino)ethyl]methanesulfonamide|CCN(CCNS(C)(=O)=O)c1ccc(N=O)c(C)c1|19|285.369|1.76842|78.84|5|1|0.5|7|1|1|19|0|0.7743135718633787|0.5323589514528868|2.6675240566466893|-1.8944676425153528|1|0|True|1|1
41699|7-chloro-5-(2-chlorophenyl)-3-(2,3-dihydroxypropoxy)-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1OCC(O)CO|26|395.2420000000001|2.478800000000001|91.15|5|3|0.2222222222222222|5|3|2|26|4|0.7256853132806678|0.7589841107359189|3.381685051846839|-0.0802280242005449|1|0|False|1|1
41719|7,8-dimethyl-4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride|Cc1cc2c(cc1C)C(=O)C(N1CCN(C)CC1)CCO2|21|288.391|1.88464|32.78|4|0|0.5882352941176471|1|3|1|21|2|0.7898236732771334|0.2892744073564846|2.878056730464957|-0.0627029263866571|1|0|False|1|1
41720|7,8-dimethyl-4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1cc2c(cc1C)C(=O)C(N1CCN(C)CC1)CCO2|21|288.391|1.88464|32.78|4|0|0.5882352941176471|1|3|1|21|2|0.7898236732771334|0.2892744073564846|2.878056730464957|-0.0627029263866571|1|0|False|1|1
41722|7,8-dimethyl-4-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1cc2c(cc1C)C(=O)C(N1CCCCC1)CCO2|20|273.3759999999999|3.123140000000002|29.540000000000003|3|0|0.5882352941176471|1|3|1|20|2|0.7870818932905074|0.2423857472136966|2.801692550521322|0.1156401521683549|1|0|False|1|1
41725|(5S)-7,8-dimethyl-4-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol|Cc1cc2c(cc1C)C(O)C(N1CCN(C)CC1)CCO2|21|290.40700000000004|1.73534|35.94|4|1|0.6470588235294118|1|3|1|21|4|0.8544260153091372|0.3528463617144238|3.196804210409068|0.4217585317511954|1|0|False|1|1
41730|N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine|CC(C)NC1CCCOc2ccccc21|15|205.301|2.8983000000000008|21.26|2|1|0.5384615384615384|2|2|1|15|2|0.8012285655018613|0.218446033980604|2.4948372630685345|-0.4948547687547667|1|0|False|1|1
41732|7-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine|Cc1ccc2c(c1)C(NC(C)C)CCCO2|16|219.32799999999995|3.2067200000000016|21.26|2|1|0.5714285714285714|2|2|1|16|2|0.8243702463572413|0.2220582570267801|2.6017315462676915|-0.5390333263781815|1|0|False|1|1
41733|2-(4-methylphenyl)ethyl-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)azanium;chloride|Cc1ccc(CC[NH2+]C2CCCOc3ccc(C)cc32)cc1|22|296.434|3.323240000000002|25.84|1|1|0.4|4|3|2|22|2|0.919939861776714|0.3380630903834799|3.3776076781061164|-0.2508990828082636|1|0|False|1|1
41734|7-methyl-N-[2-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine|Cc1ccc(CCNC2CCCOc3ccc(C)cc32)cc1|22|295.426|4.349440000000003|21.26|2|1|0.4|4|3|2|22|2|0.9051680116811456|0.3889583962898169|2.4312208992599604|-0.5464489026244453|1|0|False|1|1
41737|5-(4-methoxyphenyl)-5-phenyl-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione;hydrochloride|COc1ccc(C2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1|36|483.6120000000003|4.760300000000004|61.88|4|1|0.3333333333333333|8|5|3|36|2|0.4695023445490541|0.888988174206028|2.825869850712332|-0.865075727449714|1|1|False|1|1
41738|5-(4-methoxyphenyl)-5-phenyl-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione|COc1ccc(C2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1|36|483.6120000000003|4.760300000000004|61.88|4|1|0.3333333333333333|8|5|3|36|2|0.4695023445490541|0.888988174206028|2.825869850712332|-0.865075727449714|1|1|False|1|1
41741|3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol|CN1CCN(C2Cc3ccc(O)cc3Sc3ccc(Cl)cc32)CC1|24|360.91000000000014|4.041400000000003|26.71|4|1|0.3684210526315789|1|4|2|24|2|0.8298230138274827|0.5080019879338715|2.960739219390982|-0.3563426922465375|1|0|False|1|1
41743|(4-chloro-3-nitrophenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1|18|261.664|3.4792000000000023|60.21|3|0|0.0|3|2|2|18|0|0.4827183913427786|0.4669049425568117|1.6613511182996064|-1.4215456318150168|1|0|False|1|1
41772|N-(propan-2-ylideneamino)phthalazin-1-amine|CC(C)=NNc1nncc2ccccc12|15|200.245|2.4375|50.17|4|1|0.1818181818181818|2|2|2|15|0|0.5979867911630491|0.5353729037397258|2.4641152297162616|-1.4659684518024805|1|0|False|1|1
41773|(4R,5S)-7,8-dimethyl-4-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol|Cc1cc2c(cc1C)C(O)C(N1CCN(C)CC1)CCO2|21|290.40700000000004|1.73534|35.94|4|1|0.6470588235294118|1|3|1|21|4|0.8544260153091372|0.3528463617144238|3.196804210409068|0.4217585317511954|1|0|False|1|1
41775|5-methoxybenzo[a]anthracene|COc1cc2cc3ccccc3cc2c2ccccc12|20|258.32|5.154800000000003|9.23|1|0|0.0526315789473684|1|4|4|20|0|0.3384902090584024|0.1716908570799131|1.770971857972924|0.153253591732305|0|0|False|1|1
41776|(5R,6R)-5,6-dihydrochrysene-5,6-diol|OC1c2ccccc2-c2ccc3ccccc3c2C1O|20|262.308|3.5872000000000024|40.46|2|2|0.1111111111111111|0|4|3|20|4|0.6497155282679522|0.3810062610820451|2.8326232090881582|0.4098455235576801|1|0|False|1|1
41781|1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea|Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1|24|348.4280000000001|2.52992|100.19|5|3|0.25|5|2|2|24|0|0.7708144759661694|0.7197627867050909|2.280639097696312|-1.5801483073493878|1|0|False|1|1
41782|4-[6-(2-chloro-4-methoxyphenoxy)hexyl]heptane-3,5-dione|CCC(=O)C(CCCCCCOc1ccc(OC)cc1Cl)C(=O)CC|25|368.90100000000007|5.252300000000005|52.6|4|0|0.6|13|1|1|25|0|0.3520813495937462|0.335633403662568|2.32293083483885|-0.1900599667736079|0|0|False|1|1
41785|2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]butanedioic acid|CC1Cc2c(Cl)cc(C(=O)NC(CC(=O)O)C(=O)O)c(O)c2C(=O)O1|25|371.7290000000001|0.8046999999999997|150.23|6|4|0.3333333333333333|5|2|1|25|4|0.5548921807446389|0.3232200977558886|3.3303631832710003|0.5048228273574105|1|0|False|1|1
41786|2-[(3,5-dinitrobenzoyl)amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1|22|311.31800000000004|0.1575000000000009|119.82|5|2|0.4615384615384615|8|1|1|22|0|0.5231173017701923|0.4826969648193381|3.3305541264175256|-1.0225378884034002|1|0|False|1|1
41787|N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide|CCN(CC)CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1|22|310.31000000000006|1.5745999999999998|118.62|6|1|0.4615384615384615|8|1|1|22|0|0.5747839088989964|0.4605066336948415|2.199938220289756|-1.620212863002491|1|0|False|1|1
41790|8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(SCCCN)n2C)n(C)c1=O|19|283.357|-0.5883999999999991|87.84|8|1|0.5454545454545454|4|2|2|19|0|0.5984665098514741|0.4995259650568773|2.5434706629815302|-1.530713579077863|1|0|False|1|1
41792|8-(2-hydroxyethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(SCCO)n2C)n(C)c1=O|18|270.314|-0.9449000000000009|82.05000000000001|8|1|0.5|3|2|2|18|0|0.7275919218123611|0.4664842784538703|2.547080810607298|-1.559780275328311|1|0|False|1|1
41793|N-(2,4-dinitrophenyl)-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|20|282.30000000000007|2.2566999999999995|101.55|6|1|0.5|8|1|1|20|0|0.5792821799114297|0.4694386231079567|2.182261949237592|-1.9308798138472905|1|0|False|1|1
41797|1-(3-methoxyphenyl)-6-methyl-6-azabicyclo[3.2.1]octane|COc1cccc(C23CCCC(C2)N(C)C3)c1|17|231.339|2.821000000000001|12.47|2|0|0.6|2|3|1|17|4|0.7757629074149425|0.1675577547202704|3.921311940279307|0.2482118246832234|1|0|False|1|1
41805|3-[1-(3-hydroxyphenyl)-6-azabicyclo[3.2.1]octan-6-yl]-1-phenylpropan-1-one|O=C(CCN1CC2(c3cccc(O)c3)CCCC1C2)c1ccccc1|25|335.44700000000006|4.161200000000004|40.540000000000006|3|1|0.4090909090909091|5|4|2|25|4|0.8341756274160137|0.5932893795901408|3.8446127297522734|0.147134298879428|1|0|False|1|1
41817|6,7-dimethoxy-1-methyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline|C=CCN1CCc2cc(OC)c(OC)cc2C1C|18|247.338|2.8089000000000013|21.700000000000003|3|0|0.4666666666666667|4|2|1|18|2|0.7636520468211457|0.2680201953178611|2.724652650757428|0.1644241900698944|1|0|False|1|1
41819|1-ethoxy-4-[1-(4-ethoxyphenyl)-2-methylpropyl]benzene|CCOc1ccc(C(c2ccc(OCC)cc2)C(C)C)cc1|22|298.426|5.271900000000005|18.46|2|0|0.4|7|2|2|22|0|0.6927915939970729|0.3274001515538298|1.870673729395195|-0.2575923787656818|0|0|False|1|1
41820|1-[2-chloro-1-(4-ethoxyphenyl)propyl]-4-ethoxybenzene|CCOc1ccc(C(c2ccc(OCC)cc2)C(C)Cl)cc1|22|318.84399999999994|5.243200000000005|18.46|2|0|0.3684210526315789|7|2|2|22|2|0.6496105731476216|0.3343521163104332|2.4300708449795643|-0.2623405298328363|0|0|False|1|1
41821|1-[2,2-dichloro-1-(4-ethoxyphenyl)propyl]-4-ethoxybenzene|CCOc1ccc(C(c2ccc(OCC)cc2)C(C)(Cl)Cl)cc1|23|353.289|5.809700000000005|18.46|2|0|0.3684210526315789|7|2|2|23|0|0.5849875597329496|0.3451563788644243|2.206761647973835|-0.396805645959126|0|0|False|1|1
41822|1-[2-chloro-1-(4-ethoxyphenyl)-2-methylpropyl]-4-ethoxybenzene|CCOc1ccc(C(c2ccc(OCC)cc2)C(C)(C)Cl)cc1|23|332.871|5.6333000000000055|18.46|2|0|0.4|7|2|2|23|0|0.6113057158357946|0.3388308122566864|2.1471647729738343|-0.2822193960976912|0|0|False|1|1
41823|1-ethoxy-4-[2-methyl-1-(4-methylphenyl)propyl]benzene|CCOc1ccc(C(c2ccc(C)cc2)C(C)C)cc1|20|268.4|5.181620000000005|9.23|1|0|0.3684210526315789|5|2|2|20|2|0.7255267591686726|0.2232015877846845|2.235635624552554|-0.4815215323161498|0|0|False|1|1
41824|1-[2-chloro-1-(4-ethoxyphenyl)propyl]-4-methylbenzene|CCOc1ccc(C(c2ccc(C)cc2)C(C)Cl)cc1|20|288.818|5.152920000000004|9.23|1|0|0.3333333333333333|5|2|2|20|4|0.6911900794217877|0.2280943103658583|2.6373177524758056|-0.4867444984900198|0|0|False|1|1
41825|N-[3-[[bis(2-bromoethyl)amino]methyl]-4-ethoxyphenyl]acetamide|CCOc1ccc(NC(C)=O)cc1CN(CCBr)CCBr|21|422.16100000000006|3.635500000000003|41.57|3|1|0.5333333333333333|9|1|1|21|0|0.6185942034148806|0.3905847012540153|2.458600914861877|-1.3676172695740094|1|0|False|1|1
41826|N-[3-[(2-bromoethylamino)methyl]-4-ethoxyphenyl]acetamide|CCOc1ccc(NC(C)=O)cc1CNCCBr|18|315.211|2.528200000000001|50.36|3|2|0.4615384615384615|7|1|1|18|0|0.600405363821997|0.4389416581934031|2.102074195222684|-1.2731380288191778|1|0|False|1|1
41827|N-ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide|CCNC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C|26|353.50600000000014|5.218560000000005|38.33|2|1|0.3478260869565217|7|1|1|26|0|0.5390556637856738|0.34596476404456|2.9750954235295968|0.9421658291970194|0|0|False|1|1
41828|2-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy]-N,N-diethylethanamine|CCN(CC)CCOCCC1(C)Oc2ccc(Cl)cc2O1|21|313.825|3.5759000000000025|30.930000000000003|4|0|0.625|8|2|1|21|2|0.6864734918277143|0.3630475569146548|3.0959388686657388|-0.8425100209495381|1|0|False|1|1
41829|4-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]morpholin-4-ium;chloride|CC1(CCOCC[NH+]2CCOCC2)Oc2ccccc2O1|21|294.371|0.4958000000000011|41.36|4|1|0.625|6|3|1|21|0|0.7757481913410966|0.4521428331769607|3.954729972789489|-0.1090802526716142|1|0|False|1|1
41830|4-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]morpholine|CC1(CCOCCN2CCOCC2)Oc2ccccc2O1|21|293.363|1.9129|40.16|5|0|0.625|6|3|1|21|0|0.7494059922331529|0.4011858732697796|2.5338845633602087|-0.8161679654139951|1|0|False|1|1
41831|1-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]pyrrolidine|CC1(CCOCCN2CCCC2)Oc2ccccc2O1|20|277.36400000000003|2.6765000000000008|30.930000000000003|4|0|0.625|6|3|1|20|0|0.748072719841688|0.3598362055136357|2.4738636441528445|-0.5891477971227|1|0|False|1|1
41832|dimethyl-[3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propyl]azanium;chloride|C[NH+](C)CCCOCCC1(C)Oc2ccccc2O1|19|266.361|1.1153|32.13|3|1|0.6|7|2|1|19|0|0.7505399924463141|0.3585358800981705|3.6015489435245165|0.1294667411361632|1|0|False|1|1
41833|N,N-dimethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine|CN(C)CCCOCCC1(C)Oc2ccccc2O1|19|265.353|2.532400000000001|30.930000000000003|4|0|0.6|7|2|1|19|0|0.7088998829601451|0.3538951846089228|2.556241251216825|-0.3034757074594684|1|0|False|1|1
41834|N-[3-[bis(2-chloroethyl)aminomethyl]-4-methoxyphenyl]acetamide|COc1ccc(NC(C)=O)cc1CN(CCCl)CCCl|20|319.2320000000001|2.933200000000001|41.57|3|1|0.5|8|1|1|20|0|0.7492240702446804|0.4021114216284536|2.262788522664165|-1.22016857023164|1|0|False|1|1
41835|5-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide|CC(CCc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(C(N)=O)c1|27|372.4210000000001|1.8641|114.04|6|4|0.35|8|3|2|27|4|0.5624302206623817|0.5000893058156317|3.088567537198849|-0.0426023987574296|1|0|False|1|1
41839|3-[(2-chlorophenyl)-ethylsulfanylmethyl]-1-methylindole-2-carboxylic acid|CCSC(c1ccccc1Cl)c1c(C(=O)O)n(C)c2ccccc12|24|359.87800000000004|5.372400000000004|42.23|3|1|0.2105263157894736|5|3|3|24|2|0.6652267265558336|0.6741601587337719|3.051672269857712|-0.8221369334596665|0|0|True|1|1
41841|1-(1-methyl-5-nitroimidazol-2-yl)-3-methylsulfonylimidazolidin-2-one|Cn1c([N+](=O)[O-])cnc1N1CCN(S(C)(=O)=O)C1=O|19|289.273|-0.4700999999999999|118.64999999999998|7|0|0.5|3|2|1|19|0|0.5478620927267891|0.3050975413762414|3.2102270973706712|-1.6337105592039898|1|0|False|1|1
41846|1-(4-amino-3-fluoro-5-iodophenyl)-2-(tert-butylamino)ethanol|CC(C)(C)NCC(O)c1cc(F)c(N)c(I)c1|17|352.191|2.434|58.28|3|3|0.5|3|1|1|17|2|0.5786083999033687|0.3917605777515487|3.181783289123552|-0.4185435299882704|1|0|False|1|1
41848|2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]-3-fluorobenzonitrile|CC(C)(C)NCC(O)c1cc(F)c(N)c(C#N)c1|18|251.305|1.70108|82.07|4|3|0.4615384615384615|3|1|1|18|2|0.7140489993924442|0.4165245881580608|3.1314386278441706|-0.7268837619287554|1|0|False|1|1
41850|2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-dicarbonitrile|CC(C)(C)NCC(O)c1cc(C#N)c(N)c(C#N)c1|19|258.325|1.43366|105.86|5|3|0.4285714285714285|3|1|1|19|2|0.7110956665625184|0.4173226437852372|3.2776827836746447|-0.3160576949251367|1|0|False|1|1
41851|1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride|CCCCCC[n+]1ccc(-c2cc[n+](CCCCCC)cc2)cc1|24|326.528|5.089200000000005|7.76|0|0|0.5454545454545454|11|2|2|24|0|0.4012823306828479|0.1499897487922956|2.596110202337856|0.0230603304821291|0|0|False|1|1
41852|1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium|CCCCCC[n+]1ccc(-c2cc[n+](CCCCCC)cc2)cc1|24|326.528|5.089200000000005|7.76|0|0|0.5454545454545454|11|2|2|24|0|0.4012823306828479|0.1499897487922956|2.596110202337856|0.0230603304821291|0|0|False|1|1
41853|1,2-dichloro-4-(3,4-dichlorophenoxy)benzene|Clc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Cl|17|307.991|6.092500000000002|9.23|1|0|0.0|2|2|2|17|0|0.6517669968995582|0.1986302931213615|1.6859497242300812|-0.7801035324117117|0|0|False|1|1
41856|8-methyl-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine|Cc1cc(N2CCCCC2)nn2cnnc12|16|217.27600000000004|1.42302|46.32000000000001|5|0|0.5454545454545454|1|3|2|16|0|0.7244924550129291|0.4251105329086951|2.5043219614367125|-2.346237221824562|1|0|False|1|1
41857|5-(2-methylpropyl)-5-phenyl-1,3-diazinane-2,4,6-trione|CC(C)CC1(c2ccccc2)C(=O)NC(=O)NC1=O|19|260.293|1.3364999999999998|75.27000000000001|3|2|0.3571428571428571|3|2|1|19|0|0.805131583713494|0.3977596393605809|2.5312723163055804|0.0588852249447789|1|0|False|1|1
41858|1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl(phenyl)methanone|O=C(c1ccccc1)N1CC2COCC2C1|16|217.268|1.405|29.540000000000003|2|0|0.4615384615384615|1|3|1|16|4|0.7114078227350219|0.1820462353442089|2.85881882149045|-0.6852484587635627|1|0|False|1|1
41860|(2R,3R)-2,3-dihydroxybutanedioic acid;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol|COCCc1ccc(OCC(O)CNC(C)C)cc1|19|267.369|1.6132|50.72|4|2|0.6|9|1|1|19|2|0.7135696186852984|0.4117111905663266|2.3863470797559216|-0.3810451658114825|1|0|False|1|1
41861|N-(5,8-dimethoxyquinoxalin-6-yl)acetamide|COc1cc(NC(C)=O)c(OC)c2nccnc12|18|247.254|1.6054|73.34|5|1|0.25|3|2|2|18|0|0.8914253301286762|0.6612145117939625|2.377767733684223|-0.6286486518554166|1|0|False|1|1
41866|5-phenyl-5-propyl-1,3-diazinane-2,4,6-trione|CCCC1(c2ccccc2)C(=O)NC(=O)NC1=O|18|246.266|1.0904999999999998|75.27000000000001|3|2|0.3076923076923077|3|2|1|18|0|0.7838082631049962|0.3897573499004387|2.4605206567611457|0.0351438371692388|1|0|False|1|1
41868|2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanoic acid|CC(C(=O)O)c1ccc2c(c1)C(=O)c1ccccc1CO2|21|282.295|2.998100000000001|63.6|3|1|0.1764705882352941|2|3|2|21|2|0.9193026300163704|0.5306576919609531|2.6131680733593505|0.2462180628285857|1|0|False|1|1
41869|1-chloro-4-[(4-chlorophenyl)methoxymethyl]benzene|Clc1ccc(COCc2ccc(Cl)cc2)cc1|17|267.155|4.710200000000003|9.23|1|0|0.1428571428571428|4|2|2|17|0|0.7790024867353847|0.217337782996806|1.4736599884339636|-0.6218220368957118|1|0|False|1|1
41870|1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol|CCC(O)(c1ccccc1)c1cccc(C(F)(F)F)c1|20|280.289|4.351300000000002|20.23|1|1|0.25|3|2|2|20|2|0.8857582228349093|0.299644475070404|2.488663341835272|-0.674821384471095|1|0|False|1|1
41872|9-(pyridin-2-ylmethyl)acridine|c1ccc(Cc2c3ccccc3nc3ccccc23)nc1|21|270.335|4.373800000000003|25.78|2|0|0.0526315789473684|2|4|4|21|0|0.5052738168298697|0.2834627298663813|1.930423840212388|-0.6664038817854713|1|0|False|1|1
41874|9-(pyridin-4-ylmethyl)acridine|c1ccc2c(Cc3ccncc3)c3ccccc3nc2c1|21|270.33500000000004|4.373800000000003|25.78|2|0|0.0526315789473684|2|4|4|21|0|0.5052738168298697|0.2834627298663813|1.9011447193332671|-0.2662936228137476|1|0|False|1|1
41875|2-ethoxy-6-nitro-9-(quinolin-4-ylmethyl)acridine|CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(Cc3ccnc4ccccc34)c2c1|31|409.4450000000001|5.833900000000004|78.15|5|0|0.12|5|5|5|31|0|0.2071571309583811|0.5730367995927477|2.3756821651408586|-0.8308010339933227|0|1|False|1|1
41876|2-ethoxy-10-methyl-6-nitro-9-(pyridin-4-ylmethyl)acridin-10-ium;iodide|CCOc1ccc2c(c1)c(Cc1ccncc1)c1ccc([N+](=O)[O-])cc1[n+]2C|28|374.4200000000001|4.110200000000003|69.14|4|0|0.1818181818181818|5|4|4|28|0|0.2281233059552077|0.6531083941129228|2.6932219677395857|-0.5461747297288714|1|0|True|1|1
41877|2-ethoxy-10-methyl-6-nitro-9-(pyridin-4-ylmethyl)acridin-10-ium|CCOc1ccc2c(c1)c(Cc1ccncc1)c1ccc([N+](=O)[O-])cc1[n+]2C|28|374.4200000000001|4.110200000000003|69.14|4|0|0.1818181818181818|5|4|4|28|0|0.2281233059552077|0.6531083941129228|2.6932219677395857|-0.5461747297288714|1|0|True|1|1
41881|4-[2-amino-5-[4-amino-3-(3-carboxypropoxy)phenyl]phenoxy]butanoic acid;dihydrochloride|Nc1ccc(-c2ccc(N)c(OCCCC(=O)O)c2)cc1OCCCC(=O)O|28|388.4200000000001|3.005200000000001|145.1|6|4|0.3|11|2|2|28|0|0.3394062468519211|0.3641460710581768|2.240711686674496|-0.0885885302706928|0|0|False|1|1
41882|4-[2-amino-5-[4-amino-3-(3-carboxypropoxy)phenyl]phenoxy]butanoic acid|Nc1ccc(-c2ccc(N)c(OCCCC(=O)O)c2)cc1OCCCC(=O)O|28|388.4200000000001|3.005200000000001|145.1|6|4|0.3|11|2|2|28|0|0.3394062468519211|0.3641460710581768|2.240711686674496|-0.0885885302706928|0|0|False|1|1
41883|1-[4-amino-2-methyl-5-(4-methylphenyl)-1H-pyrrol-3-yl]ethanone|CC(=O)c1c(C)[nH]c(-c2ccc(C)cc2)c1N|17|228.295|3.0833400000000006|58.88|2|2|0.2142857142857142|2|2|2|17|0|0.7758607880469767|0.4087097087729399|2.1580267825094523|-0.5142275886378234|1|0|False|1|1
41884|1-[4-amino-5-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|COc1ccc(-c2[nH]c(C)c(C(C)=O)c2N)cc1|18|244.294|2.78352|68.11|3|2|0.2142857142857142|3|2|2|18|0|0.8156161814384351|0.560943149538053|2.126231438550784|-0.3631287768236665|1|0|False|1|1
41885|1-[4-amino-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|CC(=O)c1c(C)[nH]c(-c2ccc(F)cc2)c1N|17|232.258|2.91402|58.88|2|2|0.1538461538461538|2|2|2|17|0|0.7819455189029111|0.409890851665751|2.187034474817146|-0.8258443365282943|1|0|False|1|1
41886|1-[4-amino-2-methyl-5-(3-methylphenyl)-1H-pyrrol-3-yl]ethanone|CC(=O)c1c(C)[nH]c(-c2cccc(C)c2)c1N|17|228.295|3.0833400000000006|58.88|2|2|0.2142857142857142|2|2|2|17|0|0.7758607880469767|0.4087097087729399|2.243821765787045|-0.762876573376353|1|0|False|1|1
41887|1-[4-amino-5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|CC(=O)c1c(C)[nH]c(-c2ccc(Cl)cc2)c1N|17|248.713|3.428320000000001|58.88|2|2|0.1538461538461538|2|2|2|17|0|0.800268518045783|0.4183308287040678|2.1792625684626312|-0.6936762999054116|1|0|False|1|1
41888|1-[4-amino-2-methyl-5-(2-methylphenyl)-1H-pyrrol-3-yl]ethanone|CC(=O)c1c(C)[nH]c(-c2ccccc2C)c1N|17|228.295|3.0833400000000006|58.88|2|2|0.2142857142857142|2|2|2|17|0|0.7758607880469767|0.4087097087729399|2.2552659129442354|-0.4936791640145292|1|0|False|1|1
41889|1-[4-(dimethylamino)-2-methyl-5-phenyl-1H-pyrrol-3-yl]ethanone|CC(=O)c1c(C)[nH]c(-c2ccccc2)c1N(C)C|18|242.322|3.258720000000002|36.1|2|1|0.2666666666666666|3|2|2|18|0|0.8385496469886958|0.3926977653321929|2.300998157546074|-0.6325457492437944|1|0|False|1|1
41890|1-(4-amino-1,2-dimethyl-5-phenylpyrrol-3-yl)ethanone|CC(=O)c1c(N)c(-c2ccccc2)n(C)c1C|17|228.295|2.7853200000000014|48.02|3|1|0.2142857142857142|2|2|2|17|0|0.803333057303587|0.4708352611169465|2.209170260770323|-0.4668160062107646|1|0|False|1|1
41891|1-(4-amino-1-ethyl-2-methyl-5-phenylpyrrol-3-yl)ethanone|CCn1c(C)c(C(C)=O)c(N)c1-c1ccccc1|18|242.322|3.268220000000001|48.02|3|1|0.2666666666666666|3|2|2|18|0|0.8396243400268362|0.5180019138975969|2.207768330230534|-0.6913178077198333|1|0|False|1|1
41892|2,3-dihydrobenzo[g][1,4]benzodioxin-3-ylmethanol|OCC1COc2cc3ccccc3cc2O1|16|216.236|1.9719|38.69|3|1|0.2307692307692307|1|3|2|16|2|0.7916732220255878|0.4054781898136383|2.553196227118754|0.5184296708387125|1|0|False|1|1
41894|(9R,10S)-9,10-dihydrobenzo[a]pyrene-9,10-diol|OC1C=Cc2cc3ccc4cccc5ccc(c2C1O)c3c45|22|286.33000000000004|4.005100000000003|40.46|2|2|0.1|0|5|4|22|4|0.4795480247802584|0.3470765394489752|3.357683075260136|1.1670052899783|1|0|False|1|1
41907|4-[3-(4-tert-butylphenoxy)-2-hydroxypropoxy]benzoic acid|CC(C)(C)c1ccc(OCC(O)COc2ccc(C(=O)O)cc2)cc1|25|344.40700000000004|3.501000000000002|75.99|4|2|0.35|7|2|2|25|2|0.80384467749076|0.7955223125487042|2.3156780529153984|-0.3881857257541108|1|0|False|1|1
41913|1-(2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone|O=C(CN1CCCCC1)N1CCc2ccccc21|18|244.338|2.0616|23.550000000000004|2|0|0.5333333333333333|2|3|1|18|0|0.7947808451089787|0.1931670724944682|1.8282340036406808|-1.6562546388640615|1|0|False|1|1
41914|2-bromo-N-(2-bromoethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine|COc1ccc([N+](=O)[O-])cc1CN(CCBr)CCBr|19|396.07900000000006|3.1952000000000016|55.61000000000001|4|0|0.5|8|1|1|19|0|0.3849896716020321|0.4512858398324627|2.5416249790274748|-1.2919036585381682|1|0|False|1|1
41915|2-chloro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine|COc1ccc([N+](=O)[O-])cc1CNCCCl|16|244.678|1.9318|64.4|4|1|0.4|6|1|1|16|0|0.3594665291094009|0.4875037633344249|2.088809664159521|-1.1979273510598|1|0|False|1|1
41916|2-chloro-N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine|CCOc1ccc([N+](=O)[O-])cc1CNCCCl|17|258.7049999999999|2.3219000000000003|64.4|4|1|0.4545454545454545|7|1|1|17|0|0.3528155687758075|0.4967078550556854|2.13019620540848|-1.4656771750735176|1|0|False|1|1
41927|N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-en-1-amine|CN(C)C=CC=C1c2ccccc2C=Cc2ccccc21|21|273.379|4.677400000000004|3.24|1|0|0.1|2|3|2|21|0|0.6551519991567983|0.3060868118198357|2.579857491806697|0.0294717025283762|1|0|False|1|1
41929|1-amino-4-chloro-2-(hydroxymethyl)anthracene-9,10-dione|Nc1c(CO)cc(Cl)c2c1C(=O)c1ccccc1C2=O|20|287.70200000000006|2.1899|80.39|4|2|0.0666666666666666|1|3|2|20|0|0.6723899191790994|0.5875205342309412|2.338698173013816|0.194143174714145|1|0|True|1|1
41930|1-amino-2-(chlorosulfinyloxymethyl)-9,10-dioxoanthracene|Nc1c(COS(=O)Cl)ccc2c1C(=O)c1ccccc1C2=O|22|335.7680000000001|2.3783000000000003|86.46000000000001|5|1|0.0666666666666666|3|3|2|22|2|0.5863033556599048|0.7312573761174544|3.2710208795563043|0.2561659429347181|1|0|True|1|1
41931|1-amino-4-chloro-2-(chloromethyl)anthracene-9,10-dione|Nc1c(CCl)cc(Cl)c2c1C(=O)c1ccccc1C2=O|20|306.148|3.4364000000000017|60.16|3|1|0.0666666666666666|1|3|2|20|0|0.5532243197055495|0.503280453505592|2.420826005181649|-0.0735864814160049|1|0|True|1|1
41932|1-amino-2-(methoxymethyl)anthracene-9,10-dione|COCc1ccc2c(c1N)C(=O)c1ccccc1C2=O|20|267.284|2.1906|69.39|4|1|0.125|2|3|2|20|0|0.7225021090276791|0.6072477906494274|2.1942732129738545|0.27073838402945|1|0|True|1|1
41933|1-amino-2-(ethoxymethyl)anthracene-9,10-dione|CCOCc1ccc2c(c1N)C(=O)c1ccccc1C2=O|21|281.31100000000004|2.580700000000001|69.39|4|1|0.1764705882352941|3|3|2|21|0|0.7490777198605597|0.6691581920129344|2.243143229297882|0.1232963903762857|1|0|True|1|1
41934|1-amino-2-(propoxymethyl)anthracene-9,10-dione|CCCOCc1ccc2c(c1N)C(=O)c1ccccc1C2=O|22|295.338|2.970800000000001|69.39|4|1|0.2222222222222222|4|3|2|22|0|0.5931956012267492|0.7187500446649302|2.2744722405614457|0.0485053746858181|1|0|True|1|1
41935|2-ethyl-1-nitroanthracene-9,10-dione|CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O|21|281.267|2.9326000000000008|77.28|4|0|0.125|2|3|2|21|0|0.5341760476589799|0.5234739250611357|2.202597466586015|-0.1571825905835857|1|0|True|1|1
41937|N-ethyl-2-methyl-3-phenylbut-2-enamide|CCNC(=O)C(C)=C(C)c1ccccc1|15|203.285|2.616100000000001|29.1|1|1|0.3076923076923077|3|1|1|15|0|0.7516329868891849|0.2102728778257924|2.0840389349390023|-0.3208141555935865|1|0|False|1|1
41938|N-cyclopropyl-2-methyl-3-phenylbut-2-enamide|CC(C(=O)NC1CC1)=C(C)c1ccccc1|16|215.296|2.7586000000000013|29.1|1|1|0.3571428571428571|3|2|1|16|0|0.7717039173736386|0.213118114916727|2.086581692131549|-0.4245199447044247|1|0|False|1|1
41939|2-methyl-3-phenyl-N-prop-2-enylbut-2-enamide|C=CCNC(=O)C(C)=C(C)c1ccccc1|16|215.296|2.7822000000000013|29.1|1|1|0.2142857142857142|4|1|1|16|0|0.6070051539418705|0.2247134800856405|2.272249174649032|-0.3635136876751123|1|0|False|1|1
41940|2-methyl-3-phenyl-N-prop-2-ynylbut-2-enamide|C#CCNC(=O)C(C)=C(C)c1ccccc1|16|213.28|2.2294|29.1|1|1|0.2142857142857142|3|1|1|16|0|0.6051582048054145|0.2113958498810982|2.428915258565114|-0.4736169311276748|1|0|False|1|1
41942|2-methyl-3-phenyl-N-propylbut-2-enamide|CCCNC(=O)C(C)=C(C)c1ccccc1|16|217.312|3.006200000000001|29.1|1|1|0.3571428571428571|4|1|1|16|0|0.771692695230575|0.225597921360024|2.035165258565115|-0.4035753696417998|1|0|False|1|1
41943|N-butyl-2-methyl-3-phenylbut-2-enamide|CCCCNC(=O)C(C)=C(C)c1ccccc1|17|231.339|3.396300000000002|29.1|1|1|0.4|5|1|1|17|0|0.6104822555977636|0.2351660593714893|2.024308480367562|-0.2627782400499882|1|0|False|1|1
41947|5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid|CC1(C)SC(c2ccccc2)NC1C(=O)O|16|237.324|2.2534|49.33|3|2|0.4166666666666667|2|2|1|16|4|0.8280220116421292|0.3412027595491276|3.237956576288844|0.4228805496616376|1|0|False|1|1
41948|benzo[a]anthracene-3,9-diol|Oc1ccc2cc3c(ccc4cc(O)ccc43)cc2c1|20|260.292|4.557400000000003|40.46|2|2|0.0|0|4|4|20|0|0.359276024840866|0.3376892826558396|2.096011816611597|0.5196639884743801|1|0|False|1|1
41949|2-anilino-1-(4-methylsulfonylphenyl)ethanone|CS(=O)(=O)c1ccc(C(=O)CNc2ccccc2)cc1|20|289.356|2.384900000000001|63.24|4|1|0.1333333333333333|5|2|2|20|0|0.8584303793103176|0.7195935095071629|1.716845465721109|-1.35403656451359|1|0|False|1|1
41950|2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanone|CS(=O)(=O)c1ccc(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1|26|392.9080000000001|2.748400000000001|57.690000000000005|5|0|0.3157894736842105|5|3|2|26|0|0.7321239242059283|0.680938257977545|1.929148562171776|-1.955799514277185|1|0|False|1|1
41951|benzyl-methyl-[2-(4-methylsulfonylphenyl)-2-oxoethyl]azanium;chloride|C[NH+](CC(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccccc1|22|318.41799999999995|0.9877000000000008|55.65|3|1|0.2352941176470588|6|2|2|22|2|0.8082304118468605|0.6137359995945134|3.247623149417592|-0.7652623983406273|1|0|False|1|1
41952|2-[benzyl(methyl)amino]-1-(4-methylsulfonylphenyl)ethanone|CN(CC(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccccc1|22|317.41|2.4048000000000007|54.45|4|0|0.2352941176470588|6|2|2|22|0|0.7678316593652597|0.6093071195672404|1.7673120078803262|-1.5352383474195364|1|0|False|1|1
41954|1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanone|CS(=O)(=O)c1ccc(C(=O)CN2CCOCC2)cc1|19|283.34899999999993|0.605|63.68000000000001|5|0|0.4615384615384615|4|2|1|19|0|0.7574203475081759|0.4156635546476014|1.852599016093457|-1.8739674702187792|1|0|False|1|1
41955|3,4-bis(4-methoxyphenyl)but-3-en-2-one|COc1ccc(C=C(C(C)=O)c2ccc(OC)cc2)cc1|21|282.339|3.833400000000003|35.53|3|0|0.1666666666666666|5|2|2|21|0|0.6172727111563856|0.4546598640919926|1.84458990465642|-0.0769036280211952|1|0|False|1|1
41956|1-amino-2-(octoxymethyl)anthracene-9,10-dione|CCCCCCCCOCc1ccc2c(c1N)C(=O)c1ccccc1C2=O|27|365.4730000000001|4.921300000000004|69.39|4|1|0.391304347826087|9|3|2|27|0|0.431461131431935|0.6868541063576017|2.3039531346651945|0.1644290780616777|1|0|True|1|1
41960|2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone|CN1CCN(CC(=O)c2ccc(S(C)(=O)=O)cc2)CC1|20|296.39200000000005|0.5202|57.690000000000005|5|0|0.5|4|2|1|20|0|0.7582852699434899|0.4134834022789296|1.856260410776052|-1.6781168457408906|1|0|False|1|1
41962|1,2,3-trimethyl-4-(2,3,4-trimethylphenyl)benzene|Cc1ccc(-c2ccc(C)c(C)c2C)c(C)c1C|18|238.374|5.204120000000005|0.0|0|0|0.3333333333333333|1|2|2|18|0|0.6399243577556529|0.2470868702815771|1.802828514105132|-0.1959542401356611|0|0|False|1|1
41964|1,3,5-tris(dichloromethyl)benzene|ClC(Cl)c1cc(C(Cl)Cl)cc(C(Cl)Cl)c1|15|326.865|6.115200000000001|0.0|0|0|0.3333333333333333|3|1|1|15|0|0.5872636174641626|0.221693994900153|3.332734736487057|0.0614306342393933|0|0|False|1|1
41969|6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol|CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(O)CC21|27|374.56500000000017|6.0558000000000085|49.69|3|2|0.75|6|3|1|27|6|0.5953975222357497|0.4673786182068086|3.751387613032248|1.7462482181579404|0|0|False|1|1
41970|1,3-dimethoxy-5-(3-methyloct-2-en-2-yl)benzene|CCCCCC(C)=C(C)c1cc(OC)cc(OC)c1|19|262.393|5.077500000000005|18.46|2|0|0.5294117647058824|7|1|1|19|0|0.6380590647168175|0.223015655499785|2.2190255707434527|0.3216604629046896|0|0|False|1|1
41972|4-(3-chlorophenoxy)aniline|Nc1ccc(Oc2cccc(Cl)c2)cc1|15|219.671|3.714500000000002|35.25|2|1|0.0|2|2|2|15|0|0.7818306682668323|0.3535014598801307|1.5600805248862066|-1.02811688134012|1|0|True|1|1
41973|4-(2-chlorophenoxy)aniline|Nc1ccc(Oc2ccccc2Cl)cc1|15|219.671|3.714500000000002|35.25|2|1|0.0|2|2|2|15|0|0.7818306682668323|0.3535014598801307|1.5286819560132194|-0.8127488172889|1|0|True|1|1
41977|(4,4-diphenylcyclohexa-2,5-dien-1-yl)azanium;chloride|[NH3+]C1C=CC(c2ccccc2)(c2ccccc2)C=C1|19|248.349|2.7092|27.64|0|1|0.1111111111111111|2|3|2|19|0|0.7914781942353697|0.2565417797737037|3.030611031436605|0.2859022376345473|1|0|False|1|1
41978|4,4-diphenylcyclohexa-2,5-dien-1-amine|NC1C=CC(c2ccccc2)(c2ccccc2)C=C1|19|247.34100000000004|3.426000000000002|26.02|1|1|0.1111111111111111|2|3|2|19|0|0.8084014460559997|0.2821472417014|2.618974767700342|0.3353045282832578|1|0|False|1|1
41979|1-(1,3-benzodioxol-5-yl)hex-1-en-3-one|CCCC(=O)C=Cc1ccc2c(c1)OCO2|16|218.25199999999995|2.7977000000000007|35.53|3|0|0.3076923076923077|4|2|1|16|0|0.7288233755808413|0.291574103224496|2.186850147589136|0.7667316882271749|1|0|False|1|1
41980|1-(1,3-benzodioxol-5-yl)-5-methylhex-1-en-3-one|CC(C)CC(=O)C=Cc1ccc2c(c1)OCO2|17|232.279|3.043700000000001|35.53|3|0|0.3571428571428571|4|2|1|17|0|0.7483614928360229|0.2964515602979984|2.2554781203020955|0.8154314992277234|1|0|False|1|1
41981|1-(1,3-benzodioxol-5-yl)-7-methylocta-1,6-dien-3-one|CC(C)=CCCC(=O)C=Cc1ccc2c(c1)OCO2|19|258.317|3.7440000000000015|35.53|3|0|0.3125|5|2|1|19|0|0.5958165775373727|0.3135521936123726|2.426005353780928|1.4148761270232002|1|0|False|1|1
41982|3,3-diphenyl-7-azabicyclo[4.1.0]heptane|c1ccc(C2(c3ccccc3)CCC3NC3C2)cc1|19|249.357|3.4970000000000017|21.94|1|1|0.3333333333333333|2|4|2|19|4|0.8084229693465154|0.272343410416374|3.1430727051201632|0.7505989757458106|1|0|False|1|1
41983|N,N-dimethyl-2,2-diphenylbut-3-ynamide|C#CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1|20|263.34000000000003|2.6941000000000006|20.31|1|0|0.1666666666666666|3|2|2|20|0|0.7796851111148855|0.2448966169485145|2.548944916270558|-0.5123668973363399|1|0|False|1|1
41987|3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine|CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1|19|317.23|3.8374000000000015|16.130000000000003|2|0|0.1875|4|2|2|19|0|0.8516726555149139|0.3140456275348285|2.238607917883492|-0.6978253137456263|1|0|False|1|1
41991|tert-butyl-[2-(2-chlorophenyl)-2-hydroxyethyl]azanium;chloride|CC(C)(C)[NH2+]CC(O)c1ccccc1Cl|15|228.743|1.7352999999999998|36.84|1|2|0.5|3|1|1|15|2|0.8126548476134549|0.2286854947821073|3.619425420492506|-0.5157380994989533|1|0|False|1|1
41993|5-benzo[e]benzotriazol-2-yl-2-(2-phenylethenyl)benzenesulfonic acid|O=S(=O)(O)c1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=Cc1ccccc1|31|427.4850000000001|4.990800000000004|85.08|5|1|0.0|4|5|5|31|0|0.3225669306483918|0.672159344420452|2.4908406266793204|-0.6323138810873195|1|1|False|1|1
41996|[2-(4-amino-3-fluorophenyl)-2-hydroxyethyl]-tert-butylazanium;chloride|CC(C)(C)[NH2+]CC(O)c1ccc(N)c(F)c1|16|227.303|0.8031999999999997|62.86|2|3|0.5|3|1|1|16|2|0.6688997048723512|0.2759704827659429|3.8271559418720873|-0.440665465436975|1|0|False|1|1
41997|1-(4-amino-3-fluorophenyl)-2-(tert-butylamino)ethanol|CC(C)(C)NCC(O)c1ccc(N)c(F)c1|16|226.295|1.8294|58.28|3|3|0.5|3|1|1|16|2|0.6890860846601559|0.3404079113721446|2.682570227586371|-0.5742888511089749|1|0|False|1|1
41999|1-(4-amino-3-chloro-5-fluorophenyl)-2-(tert-butylamino)ethanol|CC(C)(C)NCC(O)c1cc(F)c(N)c(Cl)c1|17|260.73999999999995|2.4828|58.28|3|3|0.5|3|1|1|17|2|0.7321054304718806|0.3562914160406379|2.95971615625642|-0.7014414901637999|1|0|False|1|1
42001|1-(4-amino-3-bromo-5-fluorophenyl)-2-(tert-butylamino)ethanol|CC(C)(C)NCC(O)c1cc(F)c(N)c(Br)c1|17|305.191|2.5919|58.28|3|3|0.5|3|1|1|17|2|0.7523913610033125|0.3740683966007652|3.005115806606069|-0.4143275520765647|1|0|False|1|1
42003|2-amino-3-bromo-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile|CC(C)(C)NCC(O)c1cc(Br)c(N)c(C#N)c1|18|312.21100000000007|2.3244800000000003|82.07|4|3|0.4615384615384615|3|1|1|18|2|0.7481965278599526|0.4486007171156965|3.199499838973466|-0.3901325670170887|1|0|False|1|1
42005|2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzonitrile|CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C#N)c1|18|267.76|2.21538|82.07|4|3|0.4615384615384615|3|1|1|18|2|0.7336127851796559|0.4272790755569661|3.074852048466102|-0.6612957307661441|1|0|False|1|1
42014|2,4-diphenylpyridine|c1ccc(-c2ccnc(-c3ccccc3)c2)cc1|18|231.29800000000003|4.415600000000003|12.89|1|0|0.0|2|3|3|18|0|0.6360270902193326|0.2202015427787477|1.456905169581658|-0.730731182168339|1|0|False|1|1
42019|[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]-(2-fluorophenyl)methanone|CNc1c(C(=O)c2ccccc2F)c(C)nn1C|18|247.273|2.14032|46.92|4|1|0.2307692307692307|3|2|2|18|0|0.8451932467109133|0.5945966849816446|2.281562678739167|-1.6281670040190055|1|0|False|1|1
42020|(3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl-dimethylazanium;chloride|CCOC(=O)c1c(C[NH+](C)C)oc2ccc(OC)cc12|20|278.328|1.2626000000000002|53.11|4|1|0.4|5|2|2|20|0|0.836722232360244|0.6742470693086176|3.09719299818864|-0.19965568841516|1|0|False|1|1
42025|3-nitro-4-pyrrolidin-1-ylchromen-2-one|O=c1oc2ccccc2c(N2CCCC2)c1[N+](=O)[O-]|19|260.2489999999999|2.3014|76.59|5|0|0.3076923076923077|2|3|2|19|0|0.470121478940195|0.5268924865530547|2.302182276857849|-0.8202357937290159|1|0|False|1|1
42033|3-ethyl-2-hydroxy-5-nitrobenzoic acid|CCc1cc([N+](=O)[O-])cc(C(=O)O)c1O|15|211.173|1.561|100.67|4|2|0.2222222222222222|3|1|1|15|0|0.5831562197425435|0.4286031887230873|2.14461477560865|-0.7045145021137998|1|0|False|1|1
42034|(5-chloro-3-ethyl-2-methoxyphenyl)methanol|CCc1cc(Cl)cc(CO)c1OC|13|200.665|2.4033|29.46|2|1|0.4|3|1|1|13|0|0.8122181070633938|0.2513988490405981|2.134550519239596|-0.0043716268301769|1|0|False|1|1
42035|2,3,5,6-tetrachloro-4-(2-cyanoethylsulfonyl)benzonitrile|N#CCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl|19|358.033|3.859260000000001|81.72|4|0|0.2|3|1|1|19|0|0.7687318298489405|0.4335019827318161|3.190406243367532|-1.0466731652817267|1|0|False|1|1
42036|2,3,5,6-tetrachloro-4-(3-phenylpropylsulfonyl)benzonitrile|N#Cc1c(Cl)c(Cl)c(S(=O)(=O)CCCc2ccccc2)c(Cl)c1Cl|24|423.148|5.578380000000002|57.93|3|0|0.1875|5|2|2|24|0|0.5906065986836241|0.580541680863588|2.6182332773627994|-0.9787065285751836|0|0|False|1|1
42037|2,3,5,6-tetrachloro-4-pentylsulfonylbenzonitrile|CCCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl|20|375.104|5.135780000000002|57.93|3|0|0.4166666666666667|5|1|1|20|0|0.5293178717833895|0.3979144828068317|2.8483767421370008|-0.94217813537148|0|0|False|1|1
42038|2,3,5,6-tetrachloro-4-hexylsulfonylbenzonitrile|CCCCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl|21|389.1310000000001|5.525880000000004|57.93|3|0|0.4615384615384615|6|1|1|21|0|0.4752380764166403|0.4054724822435894|2.816717186865736|-0.8465308581861715|0|0|False|1|1
42039|2,3,5,6-tetrachloro-4-(2-ethoxyethylsulfonyl)benzonitrile|CCOCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl|20|377.07600000000014|3.9820800000000025|67.16|4|0|0.3636363636363636|5|1|1|20|0|0.575227920727966|0.4734379629064421|2.9754365054506096|-1.21316366714658|1|0|False|1|1
42042|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-pentylazanium;bromide|CCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|27|370.513|3.732300000000003|46.53|3|1|0.4347826086956521|10|2|2|27|0|0.3937378870886833|0.4898262034218358|2.423146609611301|-0.0029589220722073|1|0|False|1|1
42043|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-pentylazanium|CCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|27|370.513|3.732300000000003|46.53|3|1|0.4347826086956521|10|2|2|27|0|0.3937378870886833|0.4898262034218358|2.423146609611301|-0.0029589220722073|1|0|False|1|1
42044|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-nonylazanium;bromide|CCCCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|31|426.621|5.292700000000007|46.53|3|1|0.5185185185185185|14|2|2|31|0|0.2535091438087256|0.4915026017922701|2.4816355217842148|0.0318233480506581|0|0|False|1|1
42045|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-nonylazanium|CCCCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|31|426.621|5.292700000000007|46.53|3|1|0.5185185185185185|14|2|2|31|0|0.2535091438087256|0.4915026017922701|2.4816355217842148|0.0318233480506581|0|0|False|1|1
42046|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-undecylazanium;bromide|CCCCCCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|33|454.67500000000007|6.072900000000008|46.53|3|1|0.5517241379310345|16|2|2|33|0|0.1901034064995276|0.4958474440897594|2.518380161601065|0.0298946602900121|0|0|False|1|1
42047|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-undecylazanium|CCCCCCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|33|454.67500000000007|6.072900000000008|46.53|3|1|0.5517241379310345|16|2|2|33|0|0.1901034064995276|0.4958474440897594|2.518380161601065|0.0298946602900121|0|0|False|1|1
42048|heptyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium;bromide|CCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|29|398.56700000000006|4.512500000000004|46.53|3|1|0.48|12|2|2|29|0|0.3249716758445832|0.4837106740928766|2.449572613828918|0.0340180617093241|1|0|False|1|1
42049|heptyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium|CCCCCCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|29|398.56700000000006|4.512500000000004|46.53|3|1|0.48|12|2|2|29|0|0.3249716758445832|0.4837106740928766|2.449572613828918|0.0340180617093241|1|0|False|1|1
42050|4-(chloromethylsulfonyl)-2-nitro-N-[4-(4-nitrophenyl)sulfanylphenyl]aniline|O=[N+]([O-])c1ccc(Sc2ccc(Nc3ccc(S(=O)(=O)CCl)cc3[N+](=O)[O-])cc2)cc1|31|479.9230000000002|5.367800000000004|132.45000000000002|8|1|0.0526315789473684|8|3|3|31|0|0.2588220034662747|0.6158913134242892|2.503057907537997|-1.558264135966226|0|0|False|1|1
42051|4-(chloromethylsulfonyl)-2-nitro-N-[4-(4-nitrophenyl)sulfinylphenyl]aniline|O=[N+]([O-])c1ccc(S(=O)c2ccc(Nc3ccc(S(=O)(=O)CCl)cc3[N+](=O)[O-])cc2)cc1|32|495.92200000000025|4.383300000000004|149.52|8|1|0.0526315789473684|8|3|3|32|2|0.2744620909597827|0.5877381593991476|3.1644906874411687|-1.342579375418219|1|0|False|1|1
42053|4-butylsulfonyl-2,3,5,6-tetrachlorobenzonitrile|CCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl|19|361.077|4.745680000000002|57.93|3|0|0.3636363636363636|4|1|1|19|0|0.727878324517927|0.3836871915633517|2.8959663689562287|-1.1442305682089788|1|0|False|1|1
42054|7-chloro-10-(4-methylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one|CN1CCN(c2cc3c(Cl)cccc3c(=O)c3ccccc23)CC1|24|338.8380000000001|3.758400000000002|23.55|3|0|0.25|1|4|3|24|0|0.6747116549021848|0.3836944655905935|2.111854208672291|-0.8154767322777331|1|0|False|1|1
42055|9-[(4-methylpiperazin-1-yl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one|CN1CCN(Cc2cc3ccccc3c(=O)c3ccccc23)CC1|24|318.42000000000013|3.100600000000002|23.55|3|0|0.2857142857142857|2|4|3|24|0|0.7252743709763492|0.4024831575908772|1.970533023770237|-0.6522718250748542|1|0|False|1|1
42056|1,2-bis(4-chlorophenyl)ethanol|OC(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1|17|267.155|4.269500000000002|20.23|1|1|0.1428571428571428|3|2|2|17|2|0.879996539017777|0.2950581071511119|2.010682152759914|-0.1964959649811588|1|0|False|1|1
42058|1-bromo-4-(3-methylphenyl)benzene|Cc1cccc(-c2ccc(Br)cc2)c1|14|247.135|4.424520000000002|0.0|0|0|0.0769230769230769|1|2|2|14|0|0.6990424135294786|0.2491870888101224|1.3733136626152138|-1.044946249321707|1|0|False|1|1
42060|4,5,6-trichlorobenzene-1,2,3-triol|Oc1c(O)c(Cl)c(Cl)c(Cl)c1O|12|229.446|2.7635999999999994|60.69|3|3|0.0|0|1|1|12|0|0.4734218151540108|0.2875593529620648|2.600321377338094|0.3440777131054833|1|0|True|1|1
42061|4-amino-3,5-dichlorobenzoic acid|Nc1c(Cl)cc(C(=O)O)cc1Cl|12|206.028|2.2738|63.32000000000001|2|2|0.0|1|1|1|12|0|0.6923332593166821|0.2643757362247368|1.9605187326237183|-0.4636602934677249|1|0|False|1|1
42062|1-chloro-2-[chloro(phenyl)methyl]benzene|Clc1ccccc1C(Cl)c1ccccc1|15|237.129|4.668200000000002|0.0|0|0|0.0769230769230769|2|2|2|15|2|0.6656149411784602|0.2647696855142333|2.091154257701808|-0.5525940995757667|1|0|False|1|1
42064|8-ethylbenzo[a]anthracene|CCc1cccc2cc3c(ccc4ccccc43)cc12|20|256.348|5.708600000000004|0.0|0|0|0.1|1|4|4|20|0|0.3021340522417171|0.2451436739309298|1.874688937503564|-0.0236184589605799|0|0|False|1|1
42065|9-ethyl-7-methylbenzo[c]acridine|CCc1ccc2nc3c(ccc4ccccc43)c(C)c2c1|21|271.363|5.412020000000004|12.89|1|0|0.15|1|4|4|21|0|0.3329141635672237|0.1896767389903452|2.012099358137087|-0.5003882911642856|0|0|False|1|1
42067|4-(cyclohexylamino)-3-nitrochromen-2-one|O=c1oc2ccccc2c(NC2CCCCC2)c1[N+](=O)[O-]|21|288.30299999999994|3.445800000000002|85.38|5|1|0.4|3|3|2|21|0|0.5308709588373994|0.7034529802113906|2.311329005047554|-0.7236594216025571|1|0|False|1|1
42068|azanium;4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-sulfonate|O=c1ccc(S(=O)(=O)[O-])ccc1O|13|201.179|-0.3434999999999998|94.5|5|1|0.0|1|1|1|13|0|0.6267828173783507|0.362898181829475|2.746126175348193|0.1398927337453847|1|0|False|1|1
42069|4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-sulfonic acid|O=c1ccc(S(=O)(=O)O)ccc1O|13|202.187|-0.0008999999999999|91.67|4|2|0.0|1|1|1|13|0|0.6251478420531081|0.3593273468486394|2.076587261321043|0.2312105813081538|1|0|False|1|1
42073|9-(4-cyclopentylpiperazin-1-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one|O=c1c2ccccc2cc(N2CCN(C3CCCC3)CC2)c2ccccc12|27|358.48500000000007|4.417800000000004|23.550000000000004|3|0|0.375|2|5|3|27|0|0.6775324501185338|0.4204195640423299|2.1393380772226376|-0.4973921615118815|1|0|False|1|1
42074|9-[4-(cyclopropylmethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one|O=c1c2ccccc2cc(N2CCN(CC3CC3)CC2)c2ccccc12|26|344.458|3.885200000000003|23.550000000000004|3|0|0.3478260869565217|3|5|3|26|0|0.7202038331846177|0.4477684760877846|2.0990477080871432|-0.6571857025601768|1|0|False|1|1
42075|9-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one|O=c1c2ccccc2cc(N2CCN(CCN3CCCCC3)CC2)c2ccccc12|30|401.5540000000002|3.9611000000000014|26.790000000000006|4|0|0.4230769230769231|4|5|3|30|0|0.6611895779524968|0.59165147187767|2.16715994457916|-0.6459681827619465|1|0|False|1|1
42076|9-[4-[(2-methylphenyl)methyl]piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one|Cc1ccccc1CN1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1|30|394.5180000000002|4.983820000000005|23.55|3|0|0.2222222222222222|3|5|4|30|0|0.4893929158826413|0.4144190582218225|2.065415641129798|-0.7954793953868169|1|0|False|1|1
42077|1-[3-(2,5-dioxopyrrol-1-yl)-2,4,5,6-tetrafluorophenyl]pyrrole-2,5-dione|O=C1C=CC(=O)N1c1c(F)c(F)c(F)c(N2C(=O)C=CC2=O)c1F|24|340.18800000000005|1.1018|74.76|4|0|0.0|2|3|1|24|0|0.3497480795873157|0.3831413833270768|2.980306176248977|-0.23446970939525|1|0|False|1|1
42078|dibutyl-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]ethyl]azanium;chloride|CCCC[NH+](CCCC)CCNc1nc(-c2ccccc2)no1|23|317.457|2.6336000000000004|55.39|4|2|0.5555555555555556|11|2|2|23|0|0.6688224968302128|0.5499925876564414|3.4122529761885287|-1.080161136261213|1|0|False|1|1
42079|2-(diethylamino)-N-(3-ethylphenyl)acetamide|CCc1cccc(NC(=O)CN(CC)CC)c1|17|234.343|2.529300000000001|32.34|2|1|0.5|6|1|1|17|0|0.8200223095548761|0.2904732053747496|1.7436940777489038|-1.898867984327753|1|0|False|1|1
42091|2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid|CCC1Cc2cc(CC(=O)O)ccc2O1|15|206.241|2.0272|46.53|2|1|0.4166666666666667|3|2|1|15|2|0.8226184415563221|0.2823333602404411|2.5854262996133865|0.2441267404959733|1|0|False|1|1
42101|3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-5-methoxy-1H-indole;nitrate|COc1ccc2[nH]cc(CC3=NCC[NH2+]3)c2c1|17|230.291|0.6944999999999998|53.99|2|2|0.3076923076923077|3|3|2|17|0|0.8007396988583124|0.4181066312977589|3.5137238126097863|-0.1255196015844411|1|0|False|1|1
42102|3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methoxy-1H-indole|COc1ccc2[nH]cc(CC3=NCCN3)c2c1|17|229.283|1.7207|49.41|3|2|0.3076923076923077|3|3|2|17|0|0.8415867848971015|0.5120268017093911|2.52551273568671|-0.1195444127875588|1|0|False|1|1
42103|3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-5-methoxy-2-methyl-1H-indole;nitrate|COc1ccc2[nH]c(C)c(CC3=NCC[NH2+]3)c2c1|18|244.318|1.0029199999999996|53.99|2|2|0.3571428571428571|3|3|2|18|0|0.8313297649969795|0.4273388603824198|3.5340621715540443|-0.39619123127615|1|0|True|1|1
42104|3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-methoxy-2-methyl-1H-indole|COc1ccc2[nH]c(C)c(CC3=NCCN3)c2c1|18|243.31|2.02912|49.41|3|2|0.3571428571428571|3|3|2|18|0|0.8662382407582453|0.5223564622966277|2.595202408240436|-0.3905479974124278|1|0|True|1|1
42105|1-(3,4-dichlorophenyl)-2-propan-2-ylguanidine|CC(C)N=C(N)Nc1ccc(Cl)c(Cl)c1|15|246.141|3.1284|50.41|1|2|0.3|2|1|1|15|0|0.6217344855452889|0.2375595324788807|2.194081580342379|-1.3297552773587265|1|0|False|1|1
42107|N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpropan-1-amine|COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC|37|555.7150000000003|3.0618000000000016|108.43999999999998|9|0|0.5384615384615384|12|3|2|37|0|0.390374080832837|0.3292760929949103|3.0714987545744474|-0.2111590261453|0|0|False|1|1
42111|N-(2-ethoxyphenyl)-3-(2-hydrazinylethoxy)-1H-indole-2-carboxamide|CCOc1ccccc1NC(=O)c1[nH]c2ccccc2c1OCCNN|26|354.41000000000014|2.661|101.4|5|4|0.2105263157894736|8|3|3|26|0|0.2829817053257044|0.6012608790957858|2.333769797155968|-1.0132985315406926|1|0|False|1|1
42112|N-(4-ethoxyphenyl)-3-(2-hydrazinylethoxy)-1H-indole-2-carboxamide|CCOc1ccc(NC(=O)c2[nH]c3ccccc3c2OCCNN)cc1|26|354.41000000000014|2.661|101.4|5|4|0.2105263157894736|8|3|3|26|0|0.2829817053257044|0.6012608790957858|2.287776566386737|-0.9675420700983962|1|0|False|1|1
42114|3-[(2-chlorophenyl)methyl]-1-methylindole-2-carboxylic acid|Cn1c(C(=O)O)c(Cc2ccccc2Cl)c2ccccc21|21|299.757|4.120700000000002|42.23|2|1|0.1176470588235294|3|3|3|21|0|0.7902029423406104|0.4795967854394656|2.0618078968337343|-0.8195507324778094|1|0|True|1|1
42115|3,4,5-trichloro-2-methoxyphenol|COc1c(O)cc(Cl)c(Cl)c1Cl|12|227.474|3.3610000000000007|29.46|2|1|0.1428571428571428|1|1|1|12|0|0.7455796887989609|0.2243540842132961|2.397744539075332|0.2023026383522582|1|0|False|1|1
42117|N'-benzhydryl-N,N-dimethylethanimidamide|CC(=NC(c1ccccc1)c1ccccc1)N(C)C|19|252.361|3.756000000000003|15.6|1|0|0.2352941176470588|3|2|2|19|0|0.5996948663175661|0.2303466267942629|2.2228002255758|-0.2555853842508895|1|0|False|1|1
42118|N-butyl-2-methyl-N-(4-methyl-1,3-oxazol-2-yl)propanamide|CCCCN(C(=O)C(C)C)c1nc(C)co1|16|224.304|2.772120000000001|46.34|3|0|0.6666666666666666|5|1|1|16|0|0.7722021565437934|0.3218907119140135|2.7696987436846463|-0.919769140526975|1|0|False|1|1
42121|2-[4-[(4-chlorophenyl)methyl]phenoxy]acetic acid|O=C(O)COc1ccc(Cc2ccc(Cl)cc2)cc1|19|276.719|3.3942000000000023|46.53|2|1|0.1333333333333333|5|2|2|19|0|0.9103925571538128|0.4702188506664956|1.5525233024988765|-0.681743335028421|1|0|False|1|1
42126|dipotassium;7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid;hydroxide|O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O|22|314.72800000000007|2.5827|78.75999999999999|3|2|0.0625|2|3|2|22|2|0.8362062788567832|0.562053212479566|2.782654219669391|-0.3006589543024636|1|0|False|1|1
42128|2,3,4,7,8-pentachlorodibenzofuran|Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.4846009832917577|-0.1596204944328833|0|0|False|1|1
42129|2,3,8-trichlorodibenzofuran|Clc1ccc2oc3cc(Cl)c(Cl)cc3c2c1|16|271.53|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|1.99766232150218|-0.6546406140789938|0|0|False|1|1
42130|2,3,6-trichlorodibenzofuran|Clc1cc2oc3c(Cl)cccc3c2cc1Cl|16|271.53|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520262|0.2057270822536333|2.080357706117564|-0.5851483567507437|0|0|False|1|1
42131|2,3,4-trichlorodibenzofuran|Clc1cc2c(oc3ccccc32)c(Cl)c1Cl|16|271.53|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.4888114201320198|0.2057270822536333|2.2009946291944864|-0.2229457346606186|0|0|False|1|1
42132|1,3,7,8-tetrachlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1cc(Cl)c(Cl)cc12|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.347218464000949|-0.3128662600167|0|0|False|1|1
42133|1,3,6,7-tetrachlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1c(Cl)c(Cl)ccc12|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.458158562200623|-0.3202293013263471|0|0|False|1|1
42134|2,3,6,8-tetrachlorodibenzofuran|Clc1cc(Cl)c2oc3cc(Cl)c(Cl)cc3c2c1|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.241413226685074|-0.5932731295135822|0|0|False|1|1
42135|2,4,6,7-tetrachlorodibenzofuran|Clc1cc(Cl)c2oc3c(Cl)c(Cl)ccc3c2c1|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.372462653853649|-0.5136808991965233|0|0|False|1|1
42136|2,3,6,7-tetrachlorodibenzofuran|Clc1cc2oc3c(Cl)c(Cl)ccc3c2cc1Cl|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.281717318338101|-0.4013093184249942|0|0|False|1|1
42137|3,4,6,7-tetrachlorodibenzofuran|Clc1ccc2c(oc3c(Cl)c(Cl)ccc32)c1Cl|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.412766745506678|-0.1375987276988176|0|0|False|1|1
42138|1,2,3,7,8-pentachlorodibenzofuran|Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.556877906368681|-0.0282405905549944|0|0|False|1|1
42139|1,2,3,6,7-pentachlorodibenzofuran|Clc1cc2oc3c(Cl)c(Cl)ccc3c2c(Cl)c1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.663289837294897|-0.0290230869079388|0|0|False|1|1
42140|1,2,3,6,7,8-hexachlorodibenzofuran|Clc1cc2c(oc3cc(Cl)c(Cl)c(Cl)c32)c(Cl)c1Cl|19|374.8650000000001|7.5064|13.14|1|0|0.0|0|3|3|19|0|0.3709521676121662|0.2234093007685477|2.832874282891032|0.1652759528091105|0|0|False|1|1
42153|N,N'-dimethyl-2-naphthalen-2-ylethanimidamide|CN=C(Cc1ccc2ccccc2c1)NC|16|212.296|2.630000000000001|24.39|1|1|0.2142857142857142|2|2|2|16|0|0.600340138723477|0.2664585493354505|2.2642501475891343|-0.28649346841175|1|0|False|1|1
42154|4-(3-phenylpropoxy)aniline|Nc1ccc(OCCCc2ccccc2)cc1|17|227.30700000000004|3.280400000000002|35.25|2|1|0.2|5|2|2|17|0|0.6281278210007087|0.4151140366085183|1.466168427994404|-0.4305130844092823|1|0|True|1|1
42163|N,N-diethylethanamine;2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid|O=C(O)COc1nc(Cl)c(Cl)cc1Cl|14|256.472|2.5052000000000003|59.42|3|1|0.1428571428571428|3|1|1|14|0|0.8442463984308842|0.3877543381562097|2.3841916044031564|-0.918325337923|1|0|False|1|1
42164|N-(4-octanoylphenyl)acetamide|CCCCCCCC(=O)c1ccc(NC(C)=O)cc1|19|261.365|4.188200000000003|46.17|2|1|0.5|8|1|1|19|0|0.56312697025191|0.3189729525620122|1.6222800030310491|-0.5914537497263577|1|0|False|1|1
42165|N-[3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(C(C)C)C(C)C)cc1)NC(=O)c1ccccc1|36|495.70800000000014|5.173900000000006|61.88|4|1|0.5333333333333333|15|2|2|36|2|0.3701180516479712|0.6190523462426601|2.8141466419211216|-0.9562819955172446|0|0|False|1|1
42166|N-[3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(C(C)C)C(C)C)cc1)NC(=O)c1ccccc1|36|495.70800000000014|5.173900000000006|61.88|4|1|0.5333333333333333|15|2|2|36|2|0.3701180516479712|0.6190523462426601|2.8141466419211216|-0.9562819955172446|0|0|False|1|1
42167|N-[1-(dipropylamino)-3-[4-[2-(dipropylamino)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide;oxalic acid|CCCN(CCC)CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)N(CCC)CCC)cc1|36|495.7080000000003|5.177100000000006|61.88|4|1|0.5333333333333333|17|2|2|36|2|0.3286085606689933|0.6190491812370995|2.776612216581756|-0.9876439721912028|0|0|False|1|1
42168|N-[1-(dipropylamino)-3-[4-[2-(dipropylamino)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCCN(CCC)CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)N(CCC)CCC)cc1|36|495.7080000000003|5.177100000000006|61.88|4|1|0.5333333333333333|17|2|2|36|2|0.3286085606689933|0.6190491812370995|2.776612216581756|-0.9876439721912028|0|0|False|1|1
42169|N-[3-[4-[4-(diethylamino)butoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCCCN(CC)CC)cc1)NC(=O)c1ccccc1|36|495.70800000000025|5.177100000000006|61.88|4|1|0.5333333333333333|17|2|2|36|2|0.3074002825718913|0.6190491812370995|2.730470587622479|-0.9955319047908336|0|0|False|1|1
42170|N-[3-[4-[4-(diethylamino)butoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCCCN(CC)CC)cc1)NC(=O)c1ccccc1|36|495.70800000000025|5.177100000000006|61.88|4|1|0.5333333333333333|17|2|2|36|2|0.3074002825718913|0.6190491812370995|2.730470587622479|-0.9955319047908336|0|0|False|1|1
42171|N-[1-(dipropylamino)-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN2CCCC2)cc1)NC(=O)c1ccccc1|34|465.6380000000002|4.150900000000004|61.88|4|1|0.5|13|3|2|34|2|0.4827708348485152|0.6169954154856028|2.615817444347085|-1.1435613482657767|1|0|False|1|1
42172|N-[1-(dipropylamino)-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN2CCCC2)cc1)NC(=O)c1ccccc1|34|465.6380000000002|4.150900000000004|61.88|4|1|0.5|13|3|2|34|2|0.4827708348485152|0.6169954154856028|2.615817444347085|-1.1435613482657767|1|0|False|1|1
42173|N-[1-(dipropylamino)-1-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-yl]benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN2CCCCC2)cc1)NC(=O)c1ccccc1|35|479.66500000000025|4.541000000000004|61.88|4|1|0.5172413793103449|13|3|2|35|2|0.4581887925966412|0.6187553090582076|2.6429246736934537|-1.1208290092010118|1|0|False|1|1
42174|N-[1-(dipropylamino)-1-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN2CCCCC2)cc1)NC(=O)c1ccccc1|35|479.66500000000025|4.541000000000004|61.88|4|1|0.5172413793103449|13|3|2|35|2|0.4581887925966412|0.6187553090582076|2.6429246736934537|-1.1208290092010118|1|0|False|1|1
42175|N-[3-[4-[3-(4-benzylpiperazin-1-yl)propoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(Cc3ccccc3)CC2)cc1)NC(=O)c1ccccc1|43|584.8050000000003|5.263000000000004|65.12|5|1|0.4444444444444444|16|4|3|43|2|0.2327815924287416|0.6855657959378212|2.812090939383431|-1.09830861467117|0|1|False|1|1
42176|N-[3-[4-[3-(4-benzylpiperazin-1-yl)propoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(Cc3ccccc3)CC2)cc1)NC(=O)c1ccccc1|43|584.8050000000003|5.263000000000004|65.12|5|1|0.4444444444444444|16|4|3|43|2|0.2327815924287416|0.6855657959378212|2.812090939383431|-1.09830861467117|0|1|False|1|1
42177|N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]benzamide;oxalic acid|CCN(CC)CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)N(C)C)cc1|30|411.5460000000001|2.836500000000001|61.88|4|1|0.4166666666666667|11|2|2|30|2|0.617696042059965|0.6021986537311632|2.4921562245366715|-1.1251808768102107|1|0|False|1|1
42178|N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]benzamide|CCN(CC)CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)N(C)C)cc1|30|411.5460000000001|2.836500000000001|61.88|4|1|0.4166666666666667|11|2|2|30|2|0.617696042059965|0.6021986537311632|2.4921562245366715|-1.1251808768102107|1|0|False|1|1
42179|N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(ethylamino)-1-oxopropan-2-yl]benzamide;oxalic acid|CCNC(=O)C(Cc1ccc(OCCN(C)C)cc1)NC(=O)c1ccccc1|28|383.492|2.104199999999999|70.67|4|2|0.3636363636363636|10|2|2|28|2|0.6592383979349723|0.6217707239084572|2.337479456867319|-0.9165381375214396|1|0|False|1|1
42180|N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(ethylamino)-1-oxopropan-2-yl]benzamide|CCNC(=O)C(Cc1ccc(OCCN(C)C)cc1)NC(=O)c1ccccc1|28|383.492|2.104199999999999|70.67|4|2|0.3636363636363636|10|2|2|28|2|0.6592383979349723|0.6217707239084572|2.337479456867319|-0.9165381375214396|1|0|False|1|1
42181|N-[3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-1-(ethylamino)-1-oxopropan-2-yl]benzamide|CCNC(=O)C(Cc1ccc(OCCN(C(C)C)C(C)C)cc1)NC(=O)c1ccccc1|32|439.6000000000001|3.661400000000001|70.67|4|2|0.4615384615384615|12|2|2|32|2|0.5295125627392572|0.6291812647294379|2.5906416499617944|-0.9055300932115878|1|0|False|1|1
42182|N-[1-oxo-1-(propylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]benzamide|CCCNC(=O)C(Cc1ccc(OCCN2CCCC2)cc1)NC(=O)c1ccccc1|31|423.5570000000001|3.0285|70.67|4|2|0.44|11|3|2|31|2|0.5828947180456199|0.6250184331362371|2.390242159137141|-1.049793376445239|1|0|False|1|1
42183|N-[1-(diethylamino)-3-[4-[2-(diethylamino)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide;oxalic acid|CCN(CC)CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)N(CC)CC)cc1|32|439.6000000000002|3.6167000000000025|61.88|4|1|0.4615384615384615|13|2|2|32|2|0.5178927321569554|0.6108831641298658|2.5718048133152944|-1.0577412625248224|1|0|False|1|1
42184|N-[1-(diethylamino)-3-[4-[2-(diethylamino)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCN(CC)CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)N(CC)CC)cc1|32|439.6000000000002|3.6167000000000025|61.88|4|1|0.4615384615384615|13|2|2|32|2|0.5178927321569554|0.6108831641298658|2.5718048133152944|-1.0577412625248224|1|0|False|1|1
42185|N-[1-(diethylamino)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCN(CC)C(=O)C(Cc1ccc(OCCN2CCN(C)CC2)cc1)NC(=O)c1ccccc1|34|466.6260000000002|2.5223000000000013|65.12|5|1|0.4814814814814814|11|3|2|34|2|0.5514175484310005|0.6416565398426914|2.6106905075136684|-1.1717338792171272|1|0|False|1|1
42186|N-[1-(butylamino)-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]benzamide;oxalic acid|CCCCNC(=O)C(Cc1ccc(OCCN2CCCC2)cc1)NC(=O)c1ccccc1|32|437.5840000000002|3.4186000000000014|70.67|4|2|0.4615384615384615|12|3|2|32|2|0.499392237065644|0.627964056504202|2.41845985053614|-0.9548005886369813|1|0|False|1|1
42187|N-[1-(butylamino)-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]benzamide|CCCCNC(=O)C(Cc1ccc(OCCN2CCCC2)cc1)NC(=O)c1ccccc1|32|437.5840000000002|3.4186000000000014|70.67|4|2|0.4615384615384615|12|3|2|32|2|0.499392237065644|0.627964056504202|2.41845985053614|-0.9548005886369813|1|0|False|1|1
42188|N-[1-(butylamino)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-oxopropan-2-yl]benzamide;oxalic acid|CCCCNC(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccccc1|35|480.65300000000025|2.960300000000002|73.91|5|2|0.5|13|3|2|35|2|0.4314420351764052|0.6578043643654324|2.549779814592158|-0.9964605375128658|1|0|False|1|1
42189|N-[1-(butylamino)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCCCNC(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccccc1|35|480.65300000000025|2.960300000000002|73.91|5|2|0.5|13|3|2|35|2|0.4314420351764052|0.6578043643654324|2.549779814592158|-0.9964605375128658|1|0|False|1|1
42190|N-[1-(butylamino)-3-[4-[2-(diethylamino)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCCCNC(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1|32|439.60000000000014|3.664600000000002|70.67|4|2|0.4615384615384615|14|2|2|32|2|0.4408531033598473|0.628797420657612|2.4719787609061665|-0.9568762607353216|1|0|False|1|1
42191|N-[1-(hexylamino)-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]benzamide|CCCCCCNC(=O)C(Cc1ccc(OCCN2CCCC2)cc1)NC(=O)c1ccccc1|34|465.6380000000002|4.198800000000003|70.67|4|2|0.5|14|3|2|34|2|0.4104284306036417|0.6350252677850179|2.482203044461256|-0.8088834769829532|1|0|False|1|1
42192|N-[1-(benzylamino)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide;hydrochloride|CN(C)CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1|33|445.5630000000001|3.2845000000000004|70.67|4|2|0.2592592592592592|11|3|3|33|2|0.4752602331481823|0.6951871602169432|2.359508812673754|-0.8776228157754942|1|0|False|1|1
42193|N-[1-(benzylamino)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide|CN(C)CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1|33|445.5630000000001|3.2845000000000004|70.67|4|2|0.2592592592592592|11|3|3|33|2|0.4752602331481823|0.6951871602169432|2.359508812673754|-0.8776228157754942|1|0|False|1|1
42194|N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-4-methylbenzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(C)C)cc1)NC(=O)c1ccc(C)cc1|33|453.6270000000001|3.9251200000000015|61.88|4|1|0.4814814814814814|13|2|2|33|2|0.4993039780128745|0.6146810678636496|2.6297489658158053|-1.038194014004464|1|0|False|1|1
42195|N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-4-methylbenzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(C)C)cc1)NC(=O)c1ccc(C)cc1|33|453.6270000000001|3.9251200000000015|61.88|4|1|0.4814814814814814|13|2|2|33|2|0.4993039780128745|0.6146810678636496|2.6297489658158053|-1.038194014004464|1|0|False|1|1
42196|N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-4-methylbenzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccc(C)cc1|35|481.6810000000002|4.705320000000004|61.88|4|1|0.5172413793103449|15|2|2|35|2|0.4003778075152336|0.6188834741587432|2.714104731824856|-1.137862086542009|1|0|False|1|1
42197|N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-4-methylbenzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccc(C)cc1|35|481.6810000000002|4.705320000000004|61.88|4|1|0.5172413793103449|15|2|2|35|2|0.4003778075152336|0.6188834741587432|2.714104731824856|-1.137862086542009|1|0|False|1|1
42198|N-[1-(butylamino)-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]-4-methylbenzamide;oxalic acid|CCCCNC(=O)C(Cc1ccc(OCCN2CCCC2)cc1)NC(=O)c1ccc(C)cc1|33|451.6110000000002|3.727020000000002|70.67|4|2|0.4814814814814814|12|3|2|33|2|0.4826529122884712|0.6321755344204233|2.4671590151029044|-1.0212655936994062|1|0|False|1|1
42199|N-[1-(butylamino)-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]-4-methylbenzamide|CCCCNC(=O)C(Cc1ccc(OCCN2CCCC2)cc1)NC(=O)c1ccc(C)cc1|33|451.6110000000002|3.727020000000002|70.67|4|2|0.4814814814814814|12|3|2|33|2|0.4826529122884712|0.6321755344204233|2.4671590151029044|-1.0212655936994062|1|0|False|1|1
42200|N-[1-(butylamino)-1-oxo-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]propan-2-yl]-4-methylbenzamide;oxalic acid|CCCCNC(=O)C(Cc1ccc(OCCCN2CCCC2)cc1)NC(=O)c1ccc(C)cc1|34|465.63800000000026|4.1171200000000026|70.67|4|2|0.5|13|3|2|34|2|0.4368106429762384|0.6349690441071941|2.499080238695594|-1.030685145626835|1|0|False|1|1
42201|N-[1-(butylamino)-1-oxo-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]propan-2-yl]-4-methylbenzamide|CCCCNC(=O)C(Cc1ccc(OCCCN2CCCC2)cc1)NC(=O)c1ccc(C)cc1|34|465.63800000000026|4.1171200000000026|70.67|4|2|0.5|13|3|2|34|2|0.4368106429762384|0.6349690441071941|2.499080238695594|-1.030685145626835|1|0|False|1|1
42202|N-[1-(butylamino)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-1-oxopropan-2-yl]-4-methylbenzamide|CCCCNC(=O)C(Cc1ccc(OCCN(C(C)C)C(C)C)cc1)NC(=O)c1ccc(C)cc1|35|481.6810000000002|4.750020000000004|70.67|4|2|0.5172413793103449|14|2|2|35|2|0.3821611666845976|0.6369646086337161|2.6716536126936177|-0.9004945904164231|1|0|False|1|1
42203|N-[1-(hexylamino)-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]-4-methylbenzamide|CCCCCCNC(=O)C(Cc1ccc(OCCN2CCCC2)cc1)NC(=O)c1ccc(C)cc1|35|479.66500000000025|4.507220000000004|70.67|4|2|0.5172413793103449|14|3|2|35|2|0.3913648665406041|0.6367637630960241|2.5302786721702244|-0.8757195420890689|1|0|False|1|1
42204|4-chloro-N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccc(Cl)cc1|35|502.09900000000016|5.0503000000000045|61.88|4|1|0.5|15|2|2|35|2|0.3707006734078051|0.6189566001129162|2.724072549721244|-1.2164116248278092|0|0|False|1|1
42205|4-chloro-N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccc(Cl)cc1|35|502.09900000000016|5.0503000000000045|61.88|4|1|0.5|15|2|2|35|2|0.3707006734078051|0.6189566001129162|2.724072549721244|-1.2164116248278092|0|0|False|1|1
42206|4-chloro-N-[1-(dipropylamino)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-oxopropan-2-yl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1|38|543.1520000000003|4.346000000000004|65.12|5|1|0.5333333333333333|14|3|2|38|2|0.3596270502279976|0.6397759513991995|2.7902198070369515|-1.2870822639392452|0|0|False|1|1
42207|4-chloro-N-[1-(dipropylamino)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1|38|543.1520000000003|4.346000000000004|65.12|5|1|0.5333333333333333|14|3|2|38|2|0.3596270502279976|0.6397759513991995|2.7902198070369515|-1.2870822639392452|0|0|False|1|1
42208|4-chloro-N-[3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(C(C)C)C(C)C)cc1)NC(=O)c1ccc(Cl)cc1|37|530.1530000000001|5.827300000000006|61.88|4|1|0.5333333333333333|15|2|2|37|2|0.3152432034425971|0.6144951693380377|2.866780106036792|-1.0898251739005624|0|0|False|1|1
42209|4-chloro-N-[3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(C(C)C)C(C)C)cc1)NC(=O)c1ccc(Cl)cc1|37|530.1530000000001|5.827300000000006|61.88|4|1|0.5333333333333333|15|2|2|37|2|0.3152432034425971|0.6144951693380377|2.866780106036792|-1.0898251739005624|0|0|False|1|1
42210|4-chloro-N-[1-(dipropylamino)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1|37|529.1250000000002|3.9559000000000033|65.12|5|1|0.5172413793103449|13|3|2|37|2|0.4262045053351499|0.6426325006978717|2.7621852902643305|-1.2907955420019273|0|0|False|1|1
42211|4-chloro-N-[1-(dipropylamino)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1|37|529.1250000000002|3.9559000000000033|65.12|5|1|0.5172413793103449|13|3|2|37|2|0.4262045053351499|0.6426325006978717|2.7621852902643305|-1.2907955420019273|0|0|False|1|1
42212|4-chloro-N-[1-(ethylamino)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCNC(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1|34|487.0440000000001|2.8335000000000017|73.91|5|2|0.4615384615384615|11|3|2|34|2|0.4777006101658963|0.6607360418808932|2.56304546389749|-1.2114546205568029|1|0|False|1|1
42213|N-[1-(butylamino)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-oxopropan-2-yl]-4-chlorobenzamide|CCCCNC(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1|36|515.0980000000003|3.6137000000000015|73.91|5|2|0.5|13|3|2|36|2|0.3993892620950774|0.6594324609600926|2.6065302326604787|-1.132597178018064|0|0|False|1|1
42214|N-[1-(butylamino)-3-[4-[2-(diethylamino)ethoxy]phenyl]-1-oxopropan-2-yl]-4-chlorobenzamide|CCCCNC(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccc(Cl)cc1|33|474.0450000000002|4.318000000000003|70.67|4|2|0.4615384615384615|14|2|2|33|2|0.400781697628393|0.6361102668832525|2.530403669667354|-1.1065884830069788|1|0|False|1|1
42215|N-[1-(butylamino)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-oxopropan-2-yl]-4-chlorobenzamide|CCCCNC(=O)C(Cc1ccc(OCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1|35|501.07100000000025|3.223600000000002|73.91|5|2|0.4814814814814814|12|3|2|35|2|0.4376677604349593|0.6596408833012947|2.575526518324072|-1.1266276585548087|0|0|False|1|1
42216|N-[1-(butylamino)-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]-4-chlorobenzamide|CCCCNC(=O)C(Cc1ccc(OCCN2CCCC2)cc1)NC(=O)c1ccc(Cl)cc1|33|472.0290000000002|4.072000000000003|70.67|4|2|0.4615384615384615|12|3|2|33|2|0.4576104874479765|0.6360116308869386|2.4774416061960203|-1.1045757100631337|1|0|False|1|1
42217|2-chloro-N-[1-(dibutylamino)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-oxopropan-2-yl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid|CCCCN(CCCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccccc1Cl|40|571.2060000000004|5.126200000000004|65.12|5|1|0.5625|16|3|2|40|2|0.2836065897850251|0.6300809177391877|2.871121153559052|-1.2723719766996078|0|0|False|1|1
42218|2-chloro-N-[1-(dibutylamino)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCCCN(CCCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccccc1Cl|40|571.2060000000004|5.126200000000004|65.12|5|1|0.5625|16|3|2|40|2|0.2836065897850251|0.6300809177391877|2.871121153559052|-1.2723719766996078|0|0|False|1|1
42219|4-bromo-N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccc(Br)cc1|35|546.5500000000002|5.159400000000004|61.88|4|1|0.5|15|2|2|35|2|0.3354543865227828|0.611788039394378|2.7619700379473056|-1.1389003312337806|0|0|False|1|1
42220|N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-4-nitrobenzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(C)C)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1|35|484.59700000000015|3.5249000000000024|105.02|6|1|0.4615384615384615|14|2|2|35|2|0.3249248594595948|0.5879144669645766|2.7654962772455622|-1.1898654618432665|1|0|False|1|1
42221|N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-4-nitrobenzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(C)C)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1|35|484.59700000000015|3.5249000000000024|105.02|6|1|0.4615384615384615|14|2|2|35|2|0.3249248594595948|0.5879144669645766|2.7654962772455622|-1.1898654618432665|1|0|False|1|1
42222|N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccc(C(F)(F)F)cc1|38|535.6510000000002|5.4157000000000055|61.88|4|1|0.5172413793103449|15|2|2|38|2|0.3311287043080165|0.6140223009444269|2.876281675168819|-1.2168435152844823|0|0|False|1|1
42223|N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccc(C(F)(F)F)cc1|38|535.6510000000002|5.4157000000000055|61.88|4|1|0.5172413793103449|15|2|2|38|2|0.3311287043080165|0.6140223009444269|2.876281675168819|-1.2168435152844823|0|0|False|1|1
42224|N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-3,4-dimethylbenzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccc(C)c(C)c1|36|495.70800000000025|5.013740000000005|61.88|4|1|0.5333333333333333|15|2|2|36|2|0.3771547136053976|0.619149228283962|2.7859780265365064|-1.2236936769632036|0|0|False|1|1
42225|N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-3,4-dimethylbenzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccc(C)c(C)c1|36|495.70800000000025|5.013740000000005|61.88|4|1|0.5333333333333333|15|2|2|36|2|0.3771547136053976|0.619149228283962|2.7859780265365064|-1.2236936769632036|0|0|False|1|1
42226|2-[4-[(2S)-3-(dipropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|CCCN(CCC)C(=O)C(Cc1ccc(OCC[NH+](C)C)cc1)NC(=O)OCc1ccccc1|34|470.6340000000001|2.6960000000000024|72.31|4|2|0.4814814814814814|14|2|2|34|2|0.445402570880936|0.63158240228508|3.2711783941116064|-0.678265233854003|1|0|False|1|1
42228|2-[4-[(2S)-3-(dipropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]ethyl-diethylazanium;2-hydroxy-2-oxoacetate|CCCN(CCC)C(=O)C(Cc1ccc(OCC[NH+](CC)CC)cc1)NC(=O)OCc1ccccc1|36|498.6880000000002|3.476200000000003|72.31|4|2|0.5172413793103449|16|2|2|36|2|0.371793516934213|0.6363173176571538|3.4289723975772306|-0.6939852738181972|1|0|False|1|1
42230|2-[4-[(2S)-3-(ethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|CCNC(=O)C(Cc1ccc(OCC[NH+](C)C)cc1)NC(=O)OCc1ccccc1|30|414.5260000000001|1.1835000000000016|81.10000000000001|4|3|0.391304347826087|11|2|2|30|2|0.5159317306477059|0.5491395290528663|3.11223303125936|-0.51137830067587|1|0|False|1|1
42232|2-[4-[(2S)-3-(benzylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)NCc2ccccc2)cc1|35|476.5970000000001|2.363800000000003|81.1|4|3|0.2857142857142857|12|3|3|35|2|0.3749951185020418|0.627621014513521|3.03132985267289|-0.5229356891337743|1|0|False|1|1
42235|2-[4-[(2R)-3-(dipropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]ethyl-diethylazanium;2-hydroxy-2-oxoacetate|CCCN(CCC)C(=O)C(Cc1ccc(OCC[NH+](CC)CC)cc1)NC(=O)OCc1ccccc1|36|498.6880000000002|3.476200000000003|72.31|4|2|0.5172413793103449|16|2|2|36|2|0.371793516934213|0.6363173176571538|3.4289723975772306|-0.6939852738181972|1|0|False|1|1
42237|N-(9-hydroxy-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)C(O)c1ccccc1-2|18|239.274|2.7071000000000005|49.33|2|2|0.1333333333333333|1|3|2|18|2|0.8034545974345888|0.3688762817249429|2.408026189218967|-0.4578515090965444|1|0|False|1|1
42239|2-methyl-2-(2-phenylethenyl)-1,3-dithiolane|CC1(C=Cc2ccccc2)SCCS1|14|222.378|3.8960000000000026|0.0|2|0|0.3333333333333333|2|2|1|14|0|0.7441751012540713|0.245648237961739|3.031092217962307|0.2357293994045357|1|0|False|1|1
42241|4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one;chloride|O=C(CCC[NH+]1CCC(C(O)(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1|33|467.0040000000002|4.6730000000000045|41.74|2|2|0.3214285714285714|8|4|3|33|2|0.4734659293813707|0.5758839156989841|3.590675290406547|-0.6382316609891514|1|0|False|1|1
42242|4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1|33|465.99600000000027|6.090100000000006|40.540000000000006|3|1|0.3214285714285714|8|4|3|33|2|0.4090572926635116|0.6891093219127938|2.692046788382255|-1.0299708690769698|0|0|False|1|1
42244|7,12-dimethylbenzo[a]anthracen-3-ol|Cc1c2ccccc2c(C)c2c1ccc1cc(O)ccc12|21|272.347|5.468640000000004|20.23|1|1|0.1|0|4|4|21|0|0.3322898394796794|0.2391440687190667|2.1219759281244777|0.5760179373208478|0|0|False|1|1
42246|(4-chlorophenyl)-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methanone|CN1C2CCC1CN(C(=O)c1ccc(Cl)cc1)C2|18|264.75600000000003|2.2586000000000004|23.55|2|0|0.5|1|3|1|18|4|0.7768703224052288|0.1843376818243241|3.3743530182472687|-1.152854334905267|1|0|False|1|1
42258|4-(cyclohexylamino)-1-naphthalen-1-yloxybutan-2-ol|OC(CCNC1CCCCC1)COc1cccc2ccccc12|23|313.441|3.8919000000000032|41.49|3|2|0.5|7|3|2|23|2|0.8145704806276047|0.594703279378809|2.4784297217212465|-0.1439082758712552|1|0|False|1|1
42259|2-[4-[3-(dipropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]ethyl-diethylazanium;2-hydroxy-2-oxoacetate|CCCN(CCC)C(=O)C(Cc1ccc(OCC[NH+](CC)CC)cc1)NC(=O)OCc1ccccc1|36|498.6880000000002|3.476200000000003|72.31|4|2|0.5172413793103449|16|2|2|36|2|0.371793516934213|0.6363173176571538|3.4289723975772306|-0.6939852738181972|1|0|False|1|1
42261|N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1|34|467.65400000000017|4.396900000000003|61.88|4|1|0.5|15|2|2|34|2|0.4218377460180263|0.6174484420832017|2.66934954795776|-1.078736096272744|1|0|False|1|1
42262|N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1|34|467.65400000000017|4.396900000000003|61.88|4|1|0.5|15|2|2|34|2|0.4218377460180263|0.6174484420832017|2.66934954795776|-1.078736096272744|1|0|False|1|1
42266|2-[(6,7-dichloro-2-methyl-1-oxo-2-phenyl-3H-inden-5-yl)oxy]acetic acid|CC1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O|24|365.2120000000001|4.153500000000003|63.6|3|1|0.2222222222222222|4|3|2|24|2|0.8841225381974628|0.6594199281953035|2.977129581203084|0.1704460465947084|1|0|False|1|1
42268|2,4-dichloro-1-(4-chlorophenoxy)benzene|Clc1ccc(Oc2ccc(Cl)cc2Cl)cc1|16|273.546|5.4391000000000025|9.23|1|0|0.0|2|2|2|16|0|0.7077758218899376|0.1919853673066554|1.479566936886794|-0.9875865273236748|0|0|False|1|1
42269|N-[1-(dipropylamino)-3-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1-oxopropan-2-yl]benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(CCO)CC2)cc1)NC(=O)c1ccccc1|39|538.7330000000004|3.055100000000002|85.35|6|2|0.5483870967741935|16|3|2|39|2|0.3197774357695748|0.6080648140734538|2.824189401869777|-1.0006833057037514|0|0|False|1|1
42270|N-[1-(dipropylamino)-3-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(CCO)CC2)cc1)NC(=O)c1ccccc1|39|538.7330000000004|3.055100000000002|85.35|6|2|0.5483870967741935|16|3|2|39|2|0.3197774357695748|0.6080648140734538|2.824189401869777|-1.0006833057037514|0|0|False|1|1
42271|2-[6-chloro-3-(4-chlorobenzoyl)-2-methylindol-1-yl]propanoic acid|Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2n1C(C)C(=O)O|25|376.2390000000001|5.133120000000003|59.3|3|1|0.1578947368421052|4|3|3|25|2|0.6422434336009277|0.7234210945921212|2.701259736960253|-0.6833908103830559|0|0|False|1|1
42272|2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pentyl]-2-methyloxirane|CCc1ccc(OCCC(CC)CCC2OC2(C)CC)cc1|22|304.474|5.391800000000006|21.76|2|0|0.7|10|2|1|22|6|0.5403778883247912|0.1854490472343721|3.413283097040363|1.0814706684495043|0|0|False|1|1
42274|1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine|CN1CCN(C2=Cc3ccccc3Oc3ccc(F)cc32)CC1|23|310.3720000000001|3.6769000000000025|15.71|3|0|0.2631578947368421|1|4|2|23|0|0.7989975934406146|0.3109811794995614|2.373099130034685|-0.5247797706500392|1|0|False|1|1
42275|diethyl-[2-(3-hydroxy-3,3-diphenylpropanoyl)oxyethyl]-methylazanium;iodide|CC[N+](C)(CC)CCOC(=O)CC(O)(c1ccccc1)c1ccccc1|26|356.48600000000005|3.342200000000002|46.53|3|1|0.4090909090909091|9|2|2|26|0|0.5536261131864147|0.5409090204734863|2.5991487729199303|0.0946724269289077|1|0|False|1|1
42276|diethyl-[2-(3-hydroxy-3,3-diphenylpropanoyl)oxyethyl]-methylazanium|CC[N+](C)(CC)CCOC(=O)CC(O)(c1ccccc1)c1ccccc1|26|356.48600000000005|3.342200000000002|46.53|3|1|0.4090909090909091|9|2|2|26|0|0.5536261131864147|0.5409090204734863|2.5991487729199303|0.0946724269289077|1|0|False|1|1
42277|triethyl-[2-(3-hydroxy-3,3-diphenylpropanoyl)oxyethyl]azanium;iodide|CC[N+](CC)(CC)CCOC(=O)CC(O)(c1ccccc1)c1ccccc1|27|370.513|3.732300000000002|46.53|3|1|0.4347826086956521|10|2|2|27|0|0.511962267312474|0.4898262034218358|2.641903087344096|0.0261981506743703|1|0|False|1|1
42278|triethyl-[2-(3-hydroxy-3,3-diphenylpropanoyl)oxyethyl]azanium|CC[N+](CC)(CC)CCOC(=O)CC(O)(c1ccccc1)c1ccccc1|27|370.513|3.732300000000002|46.53|3|1|0.4347826086956521|10|2|2|27|0|0.511962267312474|0.4898262034218358|2.641903087344096|0.0261981506743703|1|0|False|1|1
42279|triethyl-[2-(3-hydroxy-3,3-diphenylpropanoyl)oxyethyl]azanium;bromide|CC[N+](CC)(CC)CCOC(=O)CC(O)(c1ccccc1)c1ccccc1|27|370.513|3.732300000000002|46.53|3|1|0.4347826086956521|10|2|2|27|0|0.511962267312474|0.4898262034218358|2.641903087344096|0.0261981506743703|1|0|False|1|1
42280|1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid|CC1(C(=O)O)CCCC2(C)c3ccccc3CCC12|19|258.361|3.781500000000003|37.3|1|1|0.5882352941176471|1|3|1|19|6|0.8319559388733718|0.2057102628586627|3.274875404666572|2.0632449522567424|1|0|False|1|1
42283|8-(diethylaminomethyl)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one|CCN(CC)Cc1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2=O|28|389.4040000000001|2.0281000000000016|130.69000000000003|8|5|0.35|5|3|2|28|4|0.4911387555996547|0.2932622926957071|3.5955738163797664|1.3440635447149716|1|0|True|1|1
42285|2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(piperidin-1-ylmethyl)-2,3-dihydrochromen-4-one|O=C1c2c(O)cc(O)c(CN3CCCCC3)c2OC(c2ccc(O)c(O)c2)C1O|29|401.415|2.172200000000001|130.69|8|5|0.3809523809523809|3|4|2|29|4|0.4948116922822432|0.2743543098139369|3.4794909323296466|1.277498191869031|1|0|True|1|1
42290|N,N-dimethyl-3-[10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine;hydrochloride|CC1c2ccccc2C(CCCN(C)C)c2cc(C(F)(F)F)ccc21|25|347.4239999999999|5.644300000000006|3.24|1|0|0.4285714285714285|4|3|2|25|4|0.6912403300796615|0.3758499666375993|3.2467977226446694|-0.3077454040307159|0|0|False|1|1
42291|N,N-dimethyl-3-[10-methyl-2-(trifluoromethyl)-9,10-dihydroanthracen-9-yl]propan-1-amine|CC1c2ccccc2C(CCCN(C)C)c2cc(C(F)(F)F)ccc21|25|347.4239999999999|5.644300000000006|3.24|1|0|0.4285714285714285|4|3|2|25|4|0.6912403300796615|0.3758499666375993|3.2467977226446694|-0.3077454040307159|0|0|False|1|1
42292|1-ethyl-4-(4-ethylphenyl)benzene|CCc1ccc(-c2ccc(CC)cc2)cc1|16|210.32|4.478400000000003|0.0|0|0|0.25|3|2|2|16|0|0.7004157389333603|0.2783798334912825|1.2537812570430606|-0.3868108781888688|1|0|False|1|1
42297|(9S,10S)-9,10-dihydrobenzo[a]pyrene-9,10-diol|OC1C=Cc2cc3ccc4cccc5ccc(c2C1O)c3c45|22|286.33000000000004|4.005100000000003|40.46|2|2|0.1|0|5|4|22|4|0.4795480247802584|0.3470765394489752|3.357683075260136|1.1670052899783|1|0|False|1|1
42302|2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)ethyl-methylazanium;chloride|C[NH2+]CCN1C(=O)C(C)Oc2ccc(Cl)cc21|17|255.725|0.6471000000000011|46.150000000000006|2|1|0.4166666666666667|3|2|1|17|2|0.862069557820502|0.2885054667071921|3.6640881470316007|-1.0764423818252231|1|0|False|1|1
42303|6-chloro-2-methyl-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one|CNCCN1C(=O)C(C)Oc2ccc(Cl)cc21|17|254.717|1.6733|41.57000000000001|3|1|0.4166666666666667|3|2|1|17|2|0.8923484942333134|0.3513152465893465|2.7205140062787354|-1.0747993176809292|1|0|False|1|1
42304|2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)ethyl-dimethylazanium;chloride|CC1Oc2ccc(Cl)cc2N(CC[NH+](C)C)C1=O|18|269.75199999999995|0.5983999999999996|33.980000000000004|2|1|0.4615384615384615|3|2|1|18|2|0.8719804550580199|0.2705099519751424|3.773247539297458|-0.9162698431335444|1|0|False|1|1
42305|6-chloro-4-[2-(dimethylamino)ethyl]-2-methyl-1,4-benzoxazin-3-one|CC1Oc2ccc(Cl)cc2N(CCN(C)C)C1=O|18|268.744|2.0154999999999994|32.78|3|0|0.4615384615384615|3|2|1|18|2|0.8408155444184445|0.2832218066025169|2.658075482782545|-1.3712560096376558|1|0|False|1|1
42306|2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCN1C(=O)C(C)Oc2ccc(Cl)cc21|20|297.80600000000004|1.378600000000001|33.980000000000004|2|1|0.5333333333333333|5|2|1|20|2|0.8908072854324168|0.3064447404272721|3.89620543973737|-0.8876802922361898|1|0|False|1|1
42307|6-chloro-4-[2-(diethylamino)ethyl]-2-methyl-1,4-benzoxazin-3-one|CCN(CC)CCN1C(=O)C(C)Oc2ccc(Cl)cc21|20|296.79800000000006|2.795700000000001|32.78|3|0|0.5333333333333333|5|2|1|20|2|0.8374733619580184|0.318422206054903|2.7076616635135924|-1.4524039922811902|1|0|False|1|1
42308|2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)ethyl-diethylazanium;chloride|CCC1Oc2ccc(Cl)cc2N(CC[NH+](CC)CC)C1=O|21|311.833|1.7686999999999995|33.980000000000004|2|1|0.5625|6|2|1|21|2|0.868580967929464|0.315967148669635|3.943353587903252|-0.7074567595503714|1|0|False|1|1
42309|6-chloro-4-[2-(diethylamino)ethyl]-2-ethyl-1,4-benzoxazin-3-one|CCC1Oc2ccc(Cl)cc2N(CCN(CC)CC)C1=O|21|310.82500000000005|3.1858000000000013|32.78|3|0|0.5625|6|2|1|21|2|0.808749284630673|0.3269013680514672|2.8162862138979463|-1.245288854831324|1|0|False|1|1
42311|7,8-dichloro-4-[2-(diethylamino)ethyl]-2-methyl-1,4-benzoxazin-3-one|CCN(CC)CCN1C(=O)C(C)Oc2c1ccc(Cl)c2Cl|21|331.24300000000005|3.4491000000000023|32.78|3|0|0.5333333333333333|5|2|1|21|2|0.8284521813191963|0.3313478283159302|3.033614707545861|-1.0851602436909236|1|0|False|1|1
42313|7-chloro-4-[2-(diethylamino)ethyl]-2-methyl-6-nitro-1,4-benzoxazin-3-one|CCN(CC)CCN1C(=O)C(C)Oc2cc(Cl)c([N+](=O)[O-])cc21|23|341.79500000000013|2.703900000000001|75.92|5|0|0.5333333333333333|6|2|1|23|2|0.5870559904115756|0.4802155504147777|3.0256135634961705|-1.5338053244963086|1|0|False|1|1
42314|2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCN1C(=O)C(C)Oc2ccc(C)cc21|20|277.38800000000003|1.033620000000001|33.980000000000004|2|1|0.5625|5|2|1|20|2|0.87218545358069|0.2977428762294035|3.8790639012758312|-0.8091615859195398|1|0|False|1|1
42315|4-[2-(diethylamino)ethyl]-2,6-dimethyl-1,4-benzoxazin-3-one|CCN(CC)CCN1C(=O)C(C)Oc2ccc(C)cc21|20|276.38|2.4507200000000005|32.78|3|0|0.5625|5|2|1|20|2|0.8279004321401416|0.3105149505297713|2.690520125052055|-1.37388528596454|1|0|False|1|1
42316|diethyl-[2-(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)ethyl]azanium;chloride|CC[NH+](CC)CCN1C(=O)C(C)Oc2ccc([N+](=O)[O-])cc21|22|308.35800000000006|0.6334000000000009|77.12|4|1|0.5333333333333333|6|2|1|22|2|0.6176473998695586|0.5152808890651812|3.9190179665676537|-1.0302725113066729|1|0|False|1|1
42317|4-[2-(diethylamino)ethyl]-2-methyl-6-nitro-1,4-benzoxazin-3-one|CCN(CC)CCN1C(=O)C(C)Oc2ccc([N+](=O)[O-])cc21|22|307.3500000000001|2.0505|75.92|5|0|0.5333333333333333|6|2|1|22|2|0.5936556540252408|0.4602179258801893|2.829519505029193|-1.543657693165764|1|0|False|1|1
42319|6-chloro-2-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one|CC1Oc2ccc(Cl)cc2N(CCN2CCCC2)C1=O|20|294.782|2.5497000000000005|32.78|3|0|0.5333333333333333|3|3|1|20|2|0.858764857049926|0.2933812146049483|2.605278785339136|-1.4182797625407952|1|0|False|1|1
42320|2-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCN1C(=O)C(c2ccccc2)Oc2ccc(Cl)cc21|23|331.82300000000004|1.9512000000000016|33.980000000000004|2|1|0.2777777777777778|4|3|2|23|2|0.9289004375609397|0.4420310709163351|3.4757732580943763|-0.5823313404171957|1|0|False|1|1
42321|6-chloro-4-[2-(dimethylamino)ethyl]-2-phenyl-1,4-benzoxazin-3-one|CN(C)CCN1C(=O)C(c2ccccc2)Oc2ccc(Cl)cc21|23|330.8150000000001|3.3683000000000023|32.78|3|0|0.2777777777777778|4|3|2|23|2|0.8613567414464278|0.4564460859121763|2.6351050924139017|-0.9384074707247608|1|0|False|1|1
42322|2-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCN1C(=O)C(c2ccccc2)Oc2ccc(Cl)cc21|25|359.8770000000001|2.7314000000000025|33.980000000000004|2|1|0.35|6|3|2|25|2|0.8601035396923354|0.4738089852932523|3.623749756716802|-0.58617477991662|1|0|False|1|1
42323|6-chloro-4-[2-(diethylamino)ethyl]-2-phenyl-1,4-benzoxazin-3-one|CCN(CC)CCN1C(=O)C(c2ccccc2)Oc2ccc(Cl)cc21|25|358.8690000000001|4.148500000000004|32.78|3|0|0.35|6|3|2|25|2|0.7772942785083545|0.4857964648129991|2.703046831473032|-1.0379537399526202|1|0|False|1|1
42324|3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl-methylazanium;2-hydroxy-2-oxoacetate|C[NH2+]CCCN1C(=O)C(C)Oc2ccc(Cl)cc21|18|269.752|1.0372000000000008|46.150000000000006|2|1|0.4615384615384615|4|2|1|18|2|0.8304552685699031|0.3115303965193721|3.621216035372812|-1.0837188026381552|1|0|False|1|1
42325|6-chloro-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one|CNCCCN1C(=O)C(C)Oc2ccc(Cl)cc21|18|268.744|2.0634|41.57000000000001|3|1|0.4615384615384615|4|2|1|18|2|0.8502564539357153|0.3784722652344602|2.6793784969112746|-1.0491193989147665|1|0|False|1|1
42326|3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl-dimethylazanium;hydrochloride|CC1Oc2ccc(Cl)cc2N(CCC[NH+](C)C)C1=O|19|283.779|0.9884999999999996|33.980000000000004|2|1|0.5|4|2|1|19|2|0.8941319210313196|0.2921170190826034|3.728713257047426|-0.8874642744851474|1|0|False|1|1
42327|6-chloro-4-[3-(dimethylamino)propyl]-2-methyl-1,4-benzoxazin-3-one|CC1Oc2ccc(Cl)cc2N(CCCN(C)C)C1=O|19|282.771|2.4056|32.78|3|0|0.5|4|2|1|19|2|0.8501282806578903|0.3047862948422309|2.6409540854497937|-1.377345502207516|1|0|False|1|1
42328|3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCN1C(=O)COc2ccc(Cl)cc21|18|269.752|0.6000000000000012|33.980000000000004|2|1|0.4615384615384615|4|2|1|18|0|0.8686733289013711|0.2851761427351012|3.265148349068837|-1.1294298264466778|1|0|False|1|1
42329|6-chloro-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one|CN(C)CCCN1C(=O)COc2ccc(Cl)cc21|18|268.744|2.0171|32.78|3|0|0.4615384615384615|4|2|1|18|0|0.837571630510144|0.2985735057333719|2.1338788106073|-1.6465266779314005|1|0|False|1|1
42330|3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl-diethylazanium;chloride|CC[NH+](CC)CCCN1C(=O)C(C)Oc2ccc(Cl)cc21|21|311.833|1.7687000000000006|33.980000000000004|2|1|0.5625|6|2|1|21|2|0.868580967929464|0.315967148669635|3.856325736444367|-0.9029058952943714|1|0|False|1|1
42331|6-chloro-4-[3-(diethylamino)propyl]-2-methyl-1,4-benzoxazin-3-one|CCN(CC)CCCN1C(=O)C(C)Oc2ccc(Cl)cc21|21|310.825|3.1858000000000013|32.78|3|0|0.5625|6|2|1|21|2|0.808749284630673|0.3269013680514672|2.694929449972218|-1.5037460043281812|1|0|False|1|1
42333|6-chloro-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one|CC1Oc2ccc(Cl)cc2N(CCCN2CCN(C)CC2)C1=O|23|337.85100000000006|2.0914|36.02|4|0|0.5882352941176471|4|3|1|23|2|0.8426457548438524|0.382191487937019|2.67081112791686|-1.397753091898209|1|0|False|1|1
42335|6-chloro-4-[2-(dimethylamino)propyl]-2-methyl-1,4-benzoxazin-3-one|CC1Oc2ccc(Cl)cc2N(CC(C)N(C)C)C1=O|19|282.771|2.404|32.78|3|0|0.5|3|2|1|19|4|0.8534296939728263|0.2891166576910851|3.118072038294729|-1.1668462861799054|1|0|False|1|1
42337|6-chloro-4-[2-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one|CCC1Oc2ccc(Cl)cc2N(CC(C)N(C)C)C1=O|20|296.798|2.794100000000001|32.78|3|0|0.5333333333333333|4|2|1|20|4|0.8563755875244857|0.3107054595072676|3.221511891669944|-0.9724908111398598|1|0|False|1|1
42338|1-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propan-2-yl-dimethylazanium;chloride|Cc1ccc2c(c1)N(CC(C)[NH+](C)C)C(=O)C(C)O2|19|263.36100000000005|0.6419199999999998|33.980000000000004|2|1|0.5333333333333333|3|2|1|19|4|0.8682693769860754|0.2690418801444285|3.990037649154458|-0.7900366129911736|1|0|False|1|1
42339|4-[2-(dimethylamino)propyl]-2,6-dimethyl-1,4-benzoxazin-3-one|Cc1ccc2c(c1)N(CC(C)N(C)C)C(=O)C(C)O2|19|262.353|2.05902|32.78|3|0|0.5333333333333333|3|2|1|19|4|0.8356253633852702|0.2815887609686816|3.0995860654440506|-1.0841950163729053|1|0|False|1|1
42341|4-[2-(dimethylamino)propyl]-2-methyl-6-nitro-1,4-benzoxazin-3-one|CC1Oc2ccc([N+](=O)[O-])cc2N(CC(C)N(C)C)C1=O|21|293.32300000000004|1.6587999999999998|75.92000000000002|5|0|0.5|4|2|1|21|4|0.6230746134363079|0.4358434639477759|3.2265549181758786|-1.2896413734019618|1|0|False|1|1
42343|8-chloro-4-[2-(dimethylamino)propyl]-2-methyl-6-nitro-1,4-benzoxazin-3-one|CC1Oc2c(Cl)cc([N+](=O)[O-])cc2N(CC(C)N(C)C)C1=O|22|327.7680000000001|2.3122|75.92000000000002|5|0|0.5|4|2|1|22|4|0.6262785023839123|0.4562466751015233|3.529710346480295|-1.1146801720582638|1|0|False|1|1
42345|6-chloro-2-methyl-4-(2-pyrrolidin-1-ylpropyl)-1,4-benzoxazin-3-one|CC1Oc2ccc(Cl)cc2N(CC(C)N2CCCC2)C1=O|21|308.8090000000001|2.938200000000001|32.78|3|0|0.5625|3|3|1|21|4|0.8604744186636827|0.2988862484522718|3.0902193342682605|-1.2808361428791624|1|0|False|1|1
42347|6-chloro-2-ethyl-4-(2-pyrrolidin-1-ylpropyl)-1,4-benzoxazin-3-one|CCC1Oc2ccc(Cl)cc2N(CC(C)N2CCCC2)C1=O|22|322.8360000000001|3.3283000000000014|32.78|3|0|0.5882352941176471|4|3|1|22|4|0.8521270187436194|0.3205359081202559|3.188631446848225|-1.098967990265518|1|0|False|1|1
42349|6-chloro-2-methyl-4-(2-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one|CC1Oc2ccc(Cl)cc2N(CC(C)N2CCCCC2)C1=O|22|322.8360000000001|3.3283000000000014|32.78|3|0|0.5882352941176471|3|3|1|22|4|0.8554450308393781|0.3040624804223912|3.0809463351856943|-1.238431294611882|1|0|False|1|1
42350|1-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propan-2-yl-methylazanium;2-hydroxy-2-oxoacetate|C[NH2+]C(C)CN1C(=O)C(C)Oc2ccc(Cl)cc21|18|269.752|1.035600000000001|46.150000000000006|2|1|0.4615384615384615|3|2|1|18|4|0.8911530129694452|0.2955094387922038|3.900860240219141|-0.9613186166119612|1|0|False|1|1
42351|6-chloro-2-methyl-4-[2-(methylamino)propyl]-1,4-benzoxazin-3-one|CNC(C)CN1C(=O)C(C)Oc2ccc(Cl)cc21|18|268.744|2.0618|41.57000000000001|3|1|0.4615384615384615|3|2|1|18|4|0.9124391306230376|0.3590126465993907|3.1233224066241627|-0.9698137904442946|1|0|False|1|1
42352|N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]benzamide|CN1CCC2CC(NC(=O)c3ccccc3)CCC2C1|20|272.392|2.5368000000000004|32.34|2|1|0.5882352941176471|2|3|1|20|6|0.897052345026008|0.2572007600696278|2.884962786036521|-0.5877546822979898|1|0|False|1|1
42353|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]benzamide|CN1CCC2CC(NC(=O)c3ccccc3)CCC2C1|20|272.392|2.5368000000000004|32.34|2|1|0.5882352941176471|2|3|1|20|6|0.897052345026008|0.2572007600696278|2.884962786036521|-0.5877546822979898|1|0|False|1|1
42354|N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NC2CCC3CN(C)CCC3C2)cc(OC)c1OC|26|362.47000000000014|2.5626000000000007|60.03|5|1|0.65|5|3|1|26|6|0.8723282268816928|0.5645295713276197|3.1389112898903644|-0.2980011516673037|1|0|False|1|1
42355|N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-4-chlorobenzamide|CN1CCC2CC(NC(=O)c3ccc(Cl)cc3)CCC2C1|21|306.8370000000001|3.1902000000000017|32.34|2|1|0.5882352941176471|2|3|1|21|6|0.9098749544476034|0.2682848495622914|2.943258223809348|-0.8405939638885617|1|0|False|1|1
42356|N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3,4-dichlorobenzamide|CN1CCC2CC(NC(=O)c3ccc(Cl)c(Cl)c3)CCC2C1|22|341.2820000000001|3.843600000000002|32.34|2|1|0.5882352941176471|2|3|1|22|6|0.8863514641194866|0.278539088252552|3.059748357586268|-1.015608276833719|1|0|False|1|1
42363|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3,4-dichlorobenzamide|CN1CCC2CC(NC(=O)c3ccc(Cl)c(Cl)c3)CCC2C1|22|341.2820000000001|3.843600000000002|32.34|2|1|0.5882352941176471|2|3|1|22|6|0.8863514641194866|0.278539088252552|3.059748357586268|-1.015608276833719|1|0|False|1|1
42366|2-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]propanoic acid|CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)NC(C)C(=O)O)c1I|25|684.9940000000001|2.0213|124.6|4|4|0.2857142857142857|5|1|1|25|2|0.353817702869073|0.3355243533776373|3.232722335942155|-0.52977047317998|0|0|False|1|1
42367|3-[[3-carbamoyl-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid|COCC(=O)Nc1c(I)c(C(N)=O)c(I)c(C(=O)NCCC(=O)O)c1I|26|700.9930000000002|1.3887|147.81999999999996|5|4|0.2857142857142857|8|1|1|26|0|0.3017369780501466|0.3078206125211926|2.758527905753253|-0.8730892957292846|0|0|False|1|1
42368|[(5S)-5-amino-5-carboxypentyl]azanium;2-[4-(2-methylpropyl)phenyl]propanoate|CC(C)Cc1ccc(C(C)C(=O)[O-])cc1|15|205.277|1.7385|40.13|2|0|0.4615384615384615|4|1|1|15|2|0.7507790478562271|0.2388329683095989|2.810152343569428|-0.2341858476773933|1|0|False|1|1
42369|[(2S)-2-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]azanium;chloride|Cc1ccc(C(C)([NH3+])C(=O)OC(C)(C)C)cc1|17|236.335|1.7938199999999993|53.94|2|1|0.5|2|1|1|17|2|0.7959365320795214|0.2784839128531705|3.1168039184941803|-0.5117534189348116|1|0|False|1|1
42371|[1-(2-methyl-1-phenylpropan-2-yl)oxy-1-oxopropan-2-yl]azanium;chloride|CC([NH3+])C(=O)OC(C)(C)Cc1ccccc1|16|222.308|1.1812999999999998|53.94|2|1|0.4615384615384615|4|1|1|16|2|0.7777347312288588|0.30877060689898|3.195058701902754|0.0190357444681062|1|0|False|1|1
42373|3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea;hydrochloride|CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1|27|379.5010000000002|2.8907000000000007|90.9|5|3|0.6|9|1|1|27|2|0.5740604449563793|0.4617052251342419|2.793504032757381|-1.2180308351619695|1|0|False|1|1
42374|[2-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]azanium;bromide|CC(C)(C)OC(=O)C(C)([NH3+])c1ccc(Cl)c(Cl)c1|18|291.198|2.7922|53.94|2|1|0.4615384615384615|2|1|1|18|2|0.8518026468307144|0.2990885185733599|3.2425840487507385|-0.8432843682120443|1|0|False|1|1
42376|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NC2CCC3CN(C)CCC3C2)cc(OC)c1OC|26|362.47000000000014|2.5626000000000007|60.03|5|1|0.65|5|3|1|26|6|0.8723282268816928|0.5645295713276197|3.1389112898903644|-0.2980011516673037|1|0|False|1|1
42377|N-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propyl]acetamide|CC(=O)NCCCc1ccc(OCC(O)CNC(C)C)cc1|22|308.422|1.4929999999999994|70.59|4|3|0.5882352941176471|10|1|1|22|2|0.5728571335796421|0.3677367061345865|2.443797172116204|-0.5495263753570939|1|0|False|1|1
42378|N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methylacetamide|CC(=O)N(C)c1ccc(OCC(O)CNC(C)C)cc1|20|280.368|1.4069999999999998|61.8|4|2|0.5333333333333333|7|1|1|20|2|0.7924860478442253|0.5044950296223921|2.5701291227210525|-1.0749385905307831|1|0|False|1|1
42379|N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide|CCCCCCNC(=O)c1ccc(OCC(O)CNC(C)C)cc1|24|336.476|2.734400000000001|70.59|4|3|0.631578947368421|12|1|1|24|2|0.5133737382760919|0.3717723874940417|2.370435300856565|-0.609025288193861|1|0|False|1|1
42380|N-cyclohexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide|CC(C)NCC(O)COc1ccc(C(=O)NC2CCCCC2)cc1|24|334.4600000000001|2.4868|70.58999999999999|4|3|0.631578947368421|8|2|1|24|2|0.6829882072362027|0.4831613417365029|2.410668680339242|-0.7511143018399237|1|0|False|1|1
42381|N,N-diethyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide|CCN(CC)C(=O)c1ccc(OCC(O)CNC(C)C)cc1|22|308.422|1.9063|61.8|4|2|0.5882352941176471|9|1|1|22|2|0.7313565472093421|0.4509114375492267|2.446366428106116|-1.1165841144787578|1|0|False|1|1
42383|5-phenylimino-1,2,4-dithiazol-3-amine|Nc1nc(=Nc2ccccc2)ss1|13|209.299|2.0192|51.27|5|1|0.0|1|2|2|13|0|0.7304172506043858|0.5211951096115321|3.057038130575627|-0.7981923189775232|1|0|False|1|1
42385|5-(4-methoxyphenyl)imino-1,2,4-dithiazol-3-amine|COc1ccc(N=c2nc(N)ss2)cc1|15|239.325|2.0278|60.5|6|1|0.1111111111111111|2|2|2|15|0|0.8156059285362663|0.5593351417665785|2.939672653687637|-0.7206839350739734|1|0|False|1|1
42387|5-(2-methoxyphenyl)imino-1,2,4-dithiazol-3-amine|COc1ccccc1N=c1nc(N)ss1|15|239.325|2.0278|60.5|6|1|0.1111111111111111|2|2|2|15|0|0.8156059285362663|0.5593351417665785|3.071529898768139|-0.8061554967363534|1|0|False|1|1
42394|2-(4-methoxy-2-nitroanilino)ethanol|COc1ccc(NCCO)c([N+](=O)[O-])c1|15|212.205|1.0075999999999996|84.63|5|2|0.3333333333333333|5|1|1|15|0|0.561615910835395|0.4865726013398051|1.9133226122373124|-1.4677703876409196|1|0|True|1|1
42396|4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol|CC(C)NCC(O)COc1ccc(O)cc1|16|225.288|1.1298999999999997|61.72|4|3|0.5|6|1|1|16|2|0.6789074207942714|0.4289197333494867|2.353536161652306|-0.1339141973088606|1|0|False|1|1
42397|2-(1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17),15-heptaen-16-yl)-N,N-dimethylethanamine|CN(C)CCc1cc2cccc3c2n1-c1ccccc1CC3|22|290.4100000000001|3.8332000000000015|8.17|2|0|0.3|3|4|3|22|0|0.7114339724241819|0.2668692036258087|2.429703886032911|-0.5337724109806227|1|0|False|1|1
42398|2-(1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17),15-heptaen-16-yl)ethyl-dibenzylazanium;chloride|c1ccc(C[NH+](CCc2cc3cccc4c3n2-c2ccccc2CC4)Cc2ccccc2)cc1|34|443.61400000000026|5.556900000000005|9.37|1|1|0.1875|7|6|5|34|0|0.337478376904792|0.2500862236085743|3.147596929527089|-0.2717522931937617|0|0|False|1|1
42400|2-(1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17),15-heptaen-16-yl)ethyl-methylazanium;chloride|C[NH2+]CCc1cc2cccc3c2n1-c1ccccc1CC3|21|277.3910000000001|2.4648000000000003|21.54|1|1|0.2631578947368421|3|4|3|21|0|0.7594296768508517|0.3293377866907382|3.1581451092659165|-0.4297899189973666|1|0|False|1|1
42401|2-(1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17),15-heptaen-16-yl)-N-methylethanamine|CNCCc1cc2cccc3c2n1-c1ccccc1CC3|21|276.38300000000004|3.4910000000000023|16.96|2|1|0.2631578947368421|3|4|3|21|0|0.7746004423670049|0.3777652267321784|2.449152801573608|-0.3549327697214142|1|0|False|1|1
42402|N,N-dimethyl-2-(15-methyl-1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-16-yl)ethanamine|Cc1c(CCN(C)C)n2c3c(cccc13)CCc1ccccc1-2|23|304.437|4.141620000000004|8.17|2|0|0.3333333333333333|3|4|3|23|0|0.7057620734192201|0.2711093979559263|2.5312439687780284|-0.4388369370321304|1|0|False|1|1
42403|methyl-[2-(15-methyl-1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-16-yl)ethyl]azanium;chloride|C[NH2+]CCc1c(C)c2cccc3c2n1-c1ccccc1CC3|22|291.4180000000001|2.773220000000001|21.54|1|1|0.3|3|4|3|22|0|0.7662544214975726|0.3354515210524231|3.213649318725219|-0.3352656731413636|1|0|False|1|1
42404|N-methyl-2-(15-methyl-1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-16-yl)ethanamine|CNCCc1c(C)c2cccc3c2n1-c1ccccc1CC3|22|290.4100000000001|3.799420000000003|16.96|2|1|0.3|3|4|3|22|0|0.7761450742754091|0.3840098097862893|2.5434370591098343|-0.1952702553411363|1|0|False|1|1
42405|1-(1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17),15-heptaen-16-yl)-N,N-dimethylmethanamine|CN(C)Cc1cc2cccc3c2n1-c1ccccc1CC3|21|276.38300000000004|3.790700000000003|8.17|2|0|0.2631578947368421|2|4|3|21|0|0.6911001857706113|0.2433279056095025|2.417330883988285|-0.7056645401220334|1|0|False|1|1
42406|N,N-dimethyl-2-(15-phenyl-1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-16-yl)ethanamine|CN(C)CCc1c(-c2ccccc2)c2cccc3c2n1-c1ccccc1CC3|28|366.50800000000015|5.500200000000006|8.17|2|0|0.2307692307692307|4|5|4|28|0|0.4628809767004145|0.2690333606405791|2.444817113142964|-0.3147799166508928|0|0|False|1|1
42407|N,N-dimethyl-1-(16-methyl-1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-15-yl)methanamine|Cc1c(CN(C)C)c2cccc3c2n1-c1ccccc1CC3|22|290.4100000000001|4.099120000000004|8.17|2|0|0.3|2|4|3|22|0|0.6896356876064312|0.2472543269575378|2.4371299505933486|-0.6315131477988181|1|0|False|1|1
42408|N,N-dimethyl-1-(16-phenyl-1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-15-yl)methanamine|CN(C)Cc1c(-c2ccccc2)n2c3c(cccc13)CCc1ccccc1-2|27|352.48100000000017|5.457700000000005|8.17|2|0|0.2|3|5|4|27|0|0.4753492537506187|0.2520614134612541|2.364311940416405|-0.4888652590168889|0|0|False|1|1
42412|1-(4-fluorophenyl)-4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one|O=C(CCCN1CCN(c2ccc3c(c2)CCCC3)CC1)c1ccc(F)cc1|28|380.5070000000001|4.489600000000005|23.550000000000004|3|0|0.4583333333333333|6|4|2|28|0|0.6901002851839032|0.4585057276694172|2.0749458185838634|-1.334932594634968|1|0|True|1|1
42413|1-benzyl-6,7-dimethoxyisoquinolin-2-ium;methanesulfonate|COc1cc2cc[nH+]c(Cc3ccccc3)c2cc1OC|21|280.34700000000004|3.2619000000000016|32.6|2|0|0.1666666666666666|4|3|3|21|0|0.7345231700435625|0.3876752086393784|2.86322470492145|0.1001985082704809|1|0|False|1|1
42414|1-benzyl-6,7-dimethoxyisoquinoline|COc1cc2ccnc(Cc3ccccc3)c2cc1OC|21|279.33900000000006|3.842800000000002|31.35|3|0|0.1666666666666666|4|3|3|21|0|0.7267655016619734|0.4713337386971173|1.869111716270757|0.0466365748635761|1|0|False|1|1
42415|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;bromide|COc1ccc(CC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1OC|25|342.4150000000001|1.3895|50.890000000000015|4|1|0.35|6|3|2|25|0|0.8619630040956647|0.7212891160976038|2.928877021658767|0.217296259737336|1|0|False|1|1
42416|3-benzyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)CC(Cc1ccccc1)[NH+]=C2|21|282.36299999999994|1.3707|32.43|2|1|0.2777777777777778|4|3|2|21|2|0.9184540506762664|0.4107096276645016|3.462187296647872|0.3624483094727808|1|0|False|1|1
42417|3-benzyl-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1cc2c(cc1OC)CC(Cc1ccccc1)N=C2|21|281.355|3.2901000000000025|30.82|3|0|0.2777777777777778|4|3|2|21|2|0.8607024963742308|0.4268909251491707|2.903363337000961|0.671999261098543|1|0|False|1|1
42418|3-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)CC(Cc1ccccc1)[NH2+]C2|21|284.379|1.9346|35.07|2|1|0.3333333333333333|4|3|2|21|2|0.9309251491319518|0.4240171168637985|3.3516768300652737|0.1906052488616381|1|0|False|1|1
42419|3-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline|COc1cc2c(cc1OC)CC(Cc1ccccc1)NC2|21|283.371|2.9608000000000008|30.49|3|1|0.3333333333333333|4|3|2|21|2|0.935522138425008|0.5077372188865079|2.558816552637783|0.5523587954215428|1|0|False|1|1
42420|3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)CC(Cc1ccccc1Cl)[NH+]=C2|22|316.808|2.0241|32.43|2|1|0.2777777777777778|4|3|2|22|2|0.9358289068116592|0.4308392069180886|3.560797856677544|-0.1293935275073636|1|0|False|1|1
42421|3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1cc2c(cc1OC)CC(Cc1ccccc1Cl)N=C2|22|315.8|3.943500000000003|30.82|3|0|0.2777777777777778|4|3|2|22|2|0.8552233638625291|0.4438199075264938|3.055615439095126|0.1553417478483181|1|0|False|1|1
42422|3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)CC(Cc1ccc(Cl)cc1)[NH+]=C2|22|316.808|2.0241|32.43|2|1|0.2777777777777778|4|3|2|22|2|0.9358289068116592|0.4308392069180886|3.504184669864358|0.1056017429434272|1|0|False|1|1
42423|3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1cc2c(cc1OC)CC(Cc1ccc(Cl)cc1)N=C2|22|315.8|3.943500000000003|30.82|3|0|0.2777777777777778|4|3|2|22|2|0.8552233638625291|0.4438199075264938|2.9631011533808405|0.4010821967680181|1|0|False|1|1
42424|3-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;bromide|COc1ccc(CC2Cc3cc(OC)c(OC)cc3C=[NH+]2)cc1OC|25|342.4150000000001|1.3878999999999997|50.89|4|1|0.35|6|3|2|25|2|0.8619256118647506|0.7212659596259553|3.4651020860775823|0.384814556869376|1|0|False|1|1
42425|3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(C)=[NH+]C(Cc1ccccc1Cl)C2|23|330.83500000000004|2.4142|32.43|2|1|0.3157894736842105|4|3|2|23|2|0.9334596426600548|0.439378753099351|3.4308882876801743|-0.1568789375976521|1|0|False|1|1
42426|3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline|COc1cc2c(cc1OC)C(C)=NC(Cc1ccccc1Cl)C2|23|329.827|4.333600000000004|30.82|3|0|0.3157894736842105|4|3|2|23|2|0.8353588230991494|0.4505627535682374|2.929333731467157|-0.1197750408828695|1|0|False|1|1
42433|1-(8-methoxy-2H-chromen-3-yl)ethanone|COc1cccc2c1OCC(C(C)=O)=C2|15|204.225|2.06|35.53|3|0|0.25|2|2|1|15|0|0.7392741398299068|0.2502649395311186|2.4573539979247965|0.20596466270346|1|0|False|1|1
42434|1-(7-methoxy-2H-chromen-3-yl)ethanone|COc1ccc2c(c1)OCC(C(C)=O)=C2|15|204.225|2.06|35.53|3|0|0.25|2|2|1|15|0|0.7392741398299068|0.2502649395311186|2.400973778144577|0.3793095092890401|1|0|False|1|1
42435|1-(6-methoxy-2H-chromen-3-yl)ethanone|COc1ccc2c(c1)C=C(C(C)=O)CO2|15|204.225|2.06|35.53|3|0|0.25|2|2|1|15|0|0.7392741398299068|0.2502649395311186|2.34612982210062|0.1329081712707733|1|0|False|1|1
42436|1-(5-methoxy-2H-chromen-3-yl)ethanone|COc1cccc2c1C=C(C(C)=O)CO2|15|204.225|2.06|35.53|3|0|0.25|2|2|1|15|0|0.7392741398299068|0.2502649395311186|2.6270122396830367|0.54008635303202|1|0|False|1|1
42439|6-bromo-2H-chromene-3-carbonitrile|N#CC1=Cc2cc(Br)ccc2OC1|13|236.068|2.7484800000000007|33.02|2|0|0.1|0|2|1|13|0|0.6933042889869983|0.1863423408462412|2.81294245271153|-0.3929471772098845|1|0|False|1|1
42443|8-methoxy-2-methyl-2H-chromene-3-carbonitrile|COc1cccc2c1OC(C)C(C#N)=C2|15|201.225|2.3830800000000005|42.25|3|0|0.25|1|2|1|15|2|0.7001257405115704|0.2440428019640052|3.308284541371626|0.125212082446|1|0|False|1|1
42444|6-methoxy-2-methyl-2H-chromene-3-carbonitrile|COc1ccc2c(c1)C=C(C#N)C(C)O2|15|201.225|2.3830800000000005|42.25|3|0|0.25|1|2|1|15|2|0.7001257405115703|0.2440428019640052|3.1804944314815167|-0.07694085021022|1|0|False|1|1
42445|5-methoxy-2-methyl-2H-chromene-3-carbonitrile|COc1cccc2c1C=C(C#N)C(C)O2|15|201.225|2.3830800000000005|42.25|3|0|0.25|1|2|1|15|2|0.7001257405115703|0.2440428019640052|3.377502123789209|0.2852787993784933|1|0|False|1|1
42446|6-bromo-2-methyl-3-nitro-2H-chromene|CC1Oc2ccc(Br)cc2C=C1[N+](=O)[O-]|15|270.082|2.847600000000001|52.370000000000005|3|0|0.2|1|2|1|15|2|0.5820241447239982|0.2780319098051823|3.3023224936632385|-0.4350884180861467|1|0|False|1|1
42447|8-methoxy-2-methyl-3-nitro-2H-chromene|COc1cccc2c1OC(C)C([N+](=O)[O-])=C2|16|221.212|2.0937|61.6|4|0|0.2727272727272727|2|2|1|16|2|0.5663226967332939|0.3376325777654912|3.2411721756383205|-0.0184886375544312|1|0|False|1|1
42448|6-methoxy-2-methyl-3-nitro-2H-chromene|COc1ccc2c(c1)C=C([N+](=O)[O-])C(C)O2|16|221.212|2.0937|61.60000000000001|4|0|0.2727272727272727|2|2|1|16|2|0.5663226967332939|0.3376325777654912|3.119190707106852|-0.2080070119196375|1|0|False|1|1
42449|2,6,7-trimethyl-3-nitro-2H-chromene|Cc1cc2c(cc1C)OC(C)C([N+](=O)[O-])=C2|16|219.24|2.7019400000000005|52.370000000000005|3|0|0.3333333333333333|1|2|1|16|2|0.5386546894349505|0.263266223585848|3.319670866482359|-0.0392498004699249|1|0|False|1|1
42450|3-nitro-2-phenyl-2H-chromene|O=[N+]([O-])C1=Cc2ccccc2OC1c1ccccc1|19|253.257|3.4379000000000017|52.370000000000005|3|0|0.0666666666666666|2|3|2|19|2|0.6081618677007025|0.4160510570817729|2.773361804653668|-0.0298143401238052|1|0|False|1|1
42451|6-chloro-3-nitro-2-phenyl-2H-chromene|O=[N+]([O-])C1=Cc2cc(Cl)ccc2OC1c1ccccc1|20|287.702|4.091300000000002|52.370000000000005|3|0|0.0666666666666666|2|3|2|20|2|0.617257712095606|0.4326471575341893|2.851033441209582|-0.433215393552705|1|0|False|1|1
42452|6-bromo-3-nitro-2-phenyl-2H-chromene|O=[N+]([O-])C1=Cc2cc(Br)ccc2OC1c1ccccc1|20|332.153|4.200400000000003|52.370000000000005|3|0|0.0666666666666666|2|3|2|20|2|0.611687521549057|0.4531062626561469|2.9173297974848857|-0.2382026749517049|1|0|False|1|1
42453|8-methoxy-3-nitro-2-phenyl-2H-chromene|COc1cccc2c1OC(c1ccccc1)C([N+](=O)[O-])=C2|21|283.283|3.446500000000002|61.6|4|0|0.125|3|3|2|21|2|0.6390873832694417|0.5575366558728269|2.918828999043836|0.0545349039868143|1|0|False|1|1
42454|6-methoxy-3-nitro-2-phenyl-2H-chromene|COc1ccc2c(c1)C=C([N+](=O)[O-])C(c1ccccc1)O2|21|283.283|3.446500000000002|61.60000000000001|4|0|0.125|3|3|2|21|2|0.6390873832694417|0.557536655872827|2.8179620759669124|-0.0721705754007571|1|0|False|1|1
42455|6-bromo-8-methoxy-3-nitro-2-phenyl-2H-chromene|COc1cc(Br)cc2c1OC(c1ccccc1)C([N+](=O)[O-])=C2|22|362.1790000000001|4.209000000000002|61.6|4|0|0.125|3|3|2|22|2|0.606289502252572|0.6045958843735738|3.099673078230184|0.0145166652779318|1|0|False|1|1
42456|6-bromo-2-(2-methoxyphenyl)-3-nitro-2H-chromene|COc1ccccc1C1Oc2ccc(Br)cc2C=C1[N+](=O)[O-]|22|362.1790000000001|4.209000000000003|61.6|4|0|0.125|3|3|2|22|2|0.606289502252572|0.6045958843735738|2.9958246911334108|-0.255927803905709|1|0|False|1|1
42457|6-bromo-8-methoxy-2-(4-methoxyphenyl)-3-nitro-2H-chromene|COc1ccc(C2Oc3c(cc(Br)cc3OC)C=C2[N+](=O)[O-])cc1|24|392.20500000000015|4.217600000000004|70.83|5|0|0.1764705882352941|4|3|2|24|2|0.575781675449522|0.6883888635335307|3.0998403525213174|0.0065633149721041|1|0|False|1|1
42458|2-(2-chlorophenyl)-6-methoxy-3-nitro-2H-chromene|COc1ccc2c(c1)C=C([N+](=O)[O-])C(c1ccccc1Cl)O2|22|317.72800000000007|4.0999000000000025|61.60000000000001|4|0|0.125|3|3|2|22|2|0.6313179133655146|0.5793252144257443|2.942235609247554|-0.3825465672804045|1|0|False|1|1
42459|6-bromo-2-(4-chlorophenyl)-3-nitro-2H-chromene|O=[N+]([O-])C1=Cc2cc(Br)ccc2OC1c1ccc(Cl)cc1|21|366.59800000000007|4.853800000000002|52.370000000000005|3|0|0.0666666666666666|2|3|2|21|2|0.5635208437494353|0.4679740867300388|2.969232480139011|-0.4672936389626715|1|0|False|1|1
42460|2-(4-chlorophenyl)-8-methoxy-3-nitro-2H-chromene|COc1cccc2c1OC(c1ccc(Cl)cc1)C([N+](=O)[O-])=C2|22|317.72800000000007|4.099900000000003|61.6|4|0|0.125|3|3|2|22|2|0.6313179133655146|0.5793252144257441|2.970774318924976|-0.2007463192185863|1|0|False|1|1
42461|2-(4-chlorophenyl)-6-methoxy-3-nitro-2H-chromene|COc1ccc2c(c1)C=C([N+](=O)[O-])C(c1ccc(Cl)cc1)O2|22|317.728|4.0999000000000025|61.60000000000001|4|0|0.125|3|3|2|22|2|0.6313179133655146|0.5793252144257443|2.8731611675602107|-0.2983952273908136|1|0|False|1|1
42462|6-bromo-2-(4-chlorophenyl)-8-methoxy-3-nitro-2H-chromene|COc1cc(Br)cc2c1OC(c1ccc(Cl)cc1)C([N+](=O)[O-])=C2|23|396.62400000000014|4.862400000000003|61.6|4|0|0.125|3|3|2|23|2|0.5487777542995562|0.6215771992388521|3.146442122739346|-0.2056411427420652|1|0|False|1|1
42463|2,2-dimethyl-3-nitrochromene|CC1(C)Oc2ccccc2C=C1[N+](=O)[O-]|15|205.213|2.475200000000001|52.370000000000005|3|0|0.2727272727272727|1|2|1|15|0|0.5223900870741258|0.258937129687|2.749262199479338|0.2555566720973065|1|0|False|1|1
42464|6-methoxy-2,2-dimethyl-3-nitrochromene|COc1ccc2c(c1)C=C([N+](=O)[O-])C(C)(C)O2|17|235.23899999999995|2.4838000000000005|61.60000000000001|4|0|0.3333333333333333|2|2|1|17|0|0.583235977054505|0.3443829771230212|2.7329672507368787|0.2246959318827529|1|0|False|1|1
42470|1-cyclohexyl-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one|CCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OC)cc1|25|345.527|4.877700000000005|29.540000000000003|3|0|0.6818181818181818|10|2|1|25|2|0.6052537719950537|0.254024015284915|2.645628196586792|-0.6291935597848959|1|0|False|1|1
42471|(4-cyclohexyl-4-oxobutyl)-ethyl-[1-(4-methoxyphenyl)propan-2-yl]azanium;chloride|CC[NH+](CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OC)cc1|25|346.535|3.460600000000001|30.74|2|1|0.6818181818181818|10|2|1|25|4|0.7032215689796424|0.2490528554197824|3.758474381931494|-0.061913411538576|1|0|False|1|1
42480|2-methyl-4-[(2-methylphenyl)diazenyl]phenol|Cc1cc(N=Nc2ccccc2C)ccc1O|17|226.279|4.424440000000003|44.95|3|1|0.1428571428571428|2|2|2|17|0|0.7564771398293633|0.4653576852659485|2.227289658763633|-0.5492778289152295|1|0|True|1|1
42481|(3S)-1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine|CCN(C)C1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)C1|25|372.9650000000001|5.114400000000005|6.48|3|0|0.4285714285714285|3|4|2|25|4|0.7383199764009988|0.2723697765369801|3.297934511942328|-0.868474055187636|0|0|False|1|1
42483|1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-N-ethyl-N-methylpyrrolidin-3-amine|CCN(C)C1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)C1|25|372.9650000000001|5.114400000000005|6.48|3|0|0.4285714285714285|3|4|2|25|4|0.7383199764009988|0.2723697765369801|3.297934511942328|-0.868474055187636|0|0|False|1|1
42487|N-[2-(diethylamino)ethyl]-4-(prop-2-enoylamino)benzamide|C=CC(=O)Nc1ccc(C(=O)NCCN(CC)CC)cc1|21|289.379|1.8827|61.440000000000005|3|2|0.375|8|1|1|21|0|0.7183792268595255|0.4273923594260589|1.977967493111216|-1.4217064621172288|1|0|False|1|1
42489|N-(1-benzylpiperidin-1-ium-4-yl)-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide;chloride|COc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1|32|470.8990000000002|2.8267000000000007|71.86999999999999|3|3|0.3636363636363636|6|3|2|32|0|0.6077430955759723|0.6673396479499202|3.257066841790923|-1.12700073156311|1|0|False|1|1
42490|N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide|COc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1|32|469.89100000000025|4.243800000000003|70.66999999999999|4|2|0.3636363636363636|6|3|2|32|0|0.6634858668273379|0.8605771654098234|2.2390384926120124|-1.6228124243937343|1|0|False|1|1
42491|N-(1-benzylpiperidin-1-ium-4-yl)-5-chloro-4-[(2-chloroacetyl)amino]-2-methoxybenzamide;chloride|COc1cc(NC(=O)CCl)c(Cl)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1|30|451.37400000000025|2.5032|71.86999999999999|3|3|0.3636363636363636|7|3|2|30|0|0.5669856226998113|0.6603072171116267|3.1898407295707703|-1.12134293485285|1|0|False|1|1
42492|N-(1-benzylpiperidin-4-yl)-5-chloro-4-[(2-chloroacetyl)amino]-2-methoxybenzamide|COc1cc(NC(=O)CCl)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1|30|450.3660000000002|3.920300000000003|70.66999999999999|4|2|0.3636363636363636|7|3|2|30|0|0.6278455881249265|0.8535559081572713|2.123905163959911|-1.65020874053885|1|0|False|1|1
42493|N-(1-benzylpiperidin-1-ium-4-yl)-5-chloro-2-methoxybenzamide;chloride|COc1ccc(Cl)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1|25|359.8770000000001|2.3259|42.77|2|2|0.35|5|3|2|25|0|0.8600577107501237|0.5025397463763625|3.015076236176643|-0.8832898970081398|1|0|False|1|1
42494|N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide|COc1ccc(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1|25|358.8690000000001|3.743000000000003|41.57|3|1|0.35|5|3|2|25|0|0.884753187776597|0.6095408725190942|1.756680082330487|-1.5179288638313404|1|0|False|1|1
42495|[4-[(1-benzylpiperidin-1-ium-4-yl)carbamoyl]-3-methoxyphenyl]azanium;dichloride|COc1cc([NH3+])ccc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1|25|341.4550000000001|0.5459000000000009|70.41|2|3|0.35|5|3|2|25|0|0.7431143287079083|0.4783739665712219|3.6728166207920254|-0.5619087654932597|1|0|False|1|1
42496|4-amino-N-(1-benzylpiperidin-4-yl)-2-methoxybenzamide|COc1cc(N)ccc1C(=O)NC1CCN(Cc2ccccc2)CC1|25|339.4390000000001|2.671800000000001|67.58999999999999|4|2|0.35|5|3|2|25|0|0.8220477843484247|0.7768453845136121|1.861478159253565|-1.261257175537528|1|0|False|1|1
42497|N-benzyl-2-methoxy-4-(methylcarbamoylamino)-N-piperidin-1-ium-4-ylbenzamide;chloride|CNC(=O)Nc1ccc(C(=O)N(Cc2ccccc2)C2CC[NH2+]CC2)c(OC)c1|29|397.49900000000025|1.8147|87.28000000000002|3|3|0.3636363636363636|6|3|2|29|0|0.6948247204916552|0.6343381117375743|2.942035264431329|-1.498216126554231|1|0|False|1|1
42498|N-benzyl-2-methoxy-4-(methylcarbamoylamino)-N-piperidin-4-ylbenzamide|CNC(=O)Nc1ccc(C(=O)N(Cc2ccccc2)C2CCNCC2)c(OC)c1|29|396.4910000000002|2.8409000000000013|82.7|4|3|0.3636363636363636|6|3|2|29|0|0.701240381367172|0.7491818938396668|2.2393696481199274|-1.5056082903653|1|0|False|1|1
42499|4-amino-5-chloro-2-methoxy-N-piperidin-4-ylbenzamide|COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1|19|283.75900000000007|1.4126|76.38|4|3|0.4615384615384615|3|2|1|19|0|0.7333468242344577|0.4296231115754702|2.222069262827855|-0.9864187725946368|1|0|False|1|1
42503|4-amino-N-(1-benzylpiperidin-1-ium-4-yl)-5-chloro-2-methoxybenzamide;2,4-dihydroxy-4-oxobutanoate|COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1|26|374.89200000000017|1.9081|68.78999999999999|3|3|0.35|5|3|2|26|0|0.7001275136127556|0.6198974324864771|3.2080877015218725|-0.7827059125802347|1|0|False|1|1
42506|N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine|CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccccc2)c2ccccc21|30|406.61800000000005|4.929900000000004|14.65|4|0|0.4615384615384615|12|3|3|30|0|0.4237890799927806|0.3982097848639138|2.626453818069137|-0.5515374819019899|1|0|False|1|1
42507|dimethyl-[3-[methyl-(3-phenylindol-1-yl)amino]propyl]azanium;chloride|CN(CCC[NH+](C)C)n1cc(-c2ccccc2)c2ccccc21|23|308.44900000000007|2.410700000000001|12.61|2|1|0.3|6|3|3|23|0|0.7376120784725441|0.395917095626179|3.194623689057749|-0.2961396744688999|1|0|False|1|1
42508|N,N,N'-trimethyl-N'-(3-phenylindol-1-yl)propane-1,3-diamine|CN(C)CCCN(C)n1cc(-c2ccccc2)c2ccccc21|23|307.44100000000003|3.8278000000000025|11.41|3|0|0.3|6|3|3|23|0|0.6855474861850159|0.4010510603164942|2.3472411715752326|-0.5625739582071173|1|0|False|1|1
42509|dimethyl-[2-[methyl-(3-phenylindol-1-yl)amino]ethyl]azanium;chloride|CN(CC[NH+](C)C)n1cc(-c2ccccc2)c2ccccc21|22|294.422|2.020600000000001|12.61|2|1|0.2631578947368421|5|3|3|22|0|0.7593573510224212|0.3847178367770398|3.14009039015379|-0.3564320824563953|1|0|False|1|1
42510|N,N,N'-trimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine|CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21|22|293.41400000000004|3.437700000000002|11.41|3|0|0.2631578947368421|5|3|3|22|0|0.713747711738058|0.3911859632023037|2.338883796747197|-0.5726553412122135|1|0|False|1|1
42511|diethyl-[2-[methyl-(3-phenylindol-1-yl)amino]ethyl]azanium;chloride|CC[NH+](CC)CCN(C)n1cc(-c2ccccc2)c2ccccc21|24|322.47600000000006|2.800800000000001|12.61|2|1|0.3333333333333333|7|3|3|24|0|0.7055358497178514|0.4025346551476439|3.2805057136890143|-0.3792606034316957|1|0|False|1|1
42512|N',N'-diethyl-N-methyl-N-(3-phenylindol-1-yl)ethane-1,2-diamine|CCN(CC)CCN(C)n1cc(-c2ccccc2)c2ccccc21|24|321.4680000000001|4.217900000000004|11.41|3|0|0.3333333333333333|7|3|3|24|0|0.6454018934111982|0.4064708328560369|2.395712402652226|-0.7448170201429458|1|0|False|1|1
42513|3-[(5-chloro-3-phenylindol-1-yl)-methylamino]propyl-dimethylazanium;chloride|CN(CCC[NH+](C)C)n1cc(-c2ccccc2)c2cc(Cl)ccc21|24|342.89400000000006|3.0641000000000025|12.61|2|1|0.3|6|3|3|24|0|0.7259972484483558|0.4123068181961176|3.2716990935827788|-0.5394830998415292|1|0|False|1|1
42514|N'-(5-chloro-3-phenylindol-1-yl)-N,N,N'-trimethylpropane-1,3-diamine|CN(C)CCCN(C)n1cc(-c2ccccc2)c2cc(Cl)ccc21|24|341.886|4.481200000000004|11.41|3|0|0.3|6|3|3|24|0|0.6545166843959291|0.4156202658814013|2.449239591320336|-0.7948159550906543|1|0|False|1|1
42515|3-[[5-chloro-3-(4-chlorophenyl)indol-1-yl]-methylamino]propyl-dimethylazanium;chloride|CN(CCC[NH+](C)C)n1cc(-c2ccc(Cl)cc2)c2cc(Cl)ccc21|25|377.3390000000001|3.717500000000003|12.61|2|1|0.3|6|3|3|25|0|0.6909218986109845|0.4264313932533412|3.3041620054074112|-0.5114267472977879|1|0|False|1|1
42516|N'-[5-chloro-3-(4-chlorophenyl)indol-1-yl]-N,N,N'-trimethylpropane-1,3-diamine|CN(C)CCCN(C)n1cc(-c2ccc(Cl)cc2)c2cc(Cl)ccc21|25|376.3310000000001|5.134600000000004|11.41|3|0|0.3|6|3|3|25|0|0.5906209560040058|0.4284206010367233|2.505201346066752|-0.7565462883369481|0|0|False|1|1
42517|diethyl-[2-[(5-fluoro-3-phenylindol-1-yl)-methylamino]ethyl]azanium;chloride|CC[NH+](CC)CCN(C)n1cc(-c2ccccc2)c2cc(F)ccc21|25|340.46600000000007|2.9399000000000024|12.61|2|1|0.3333333333333333|7|3|3|25|0|0.6975852095301524|0.4102903089946869|3.365674421442081|-0.709540198513628|1|0|False|1|1
42518|N',N'-diethyl-N-(5-fluoro-3-phenylindol-1-yl)-N-methylethane-1,2-diamine|CCN(CC)CCN(C)n1cc(-c2ccccc2)c2cc(F)ccc21|25|339.4580000000001|4.357000000000005|11.41|3|0|0.3333333333333333|7|3|3|25|0|0.6336425314565665|0.4139195356020448|2.5058048656457643|-1.060474358556428|1|0|False|1|1
42520|N'-(5-chloro-3-phenylindol-1-yl)-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine|CN(C)CCCN(CCCN(C)C)n1cc(-c2ccccc2)c2cc(Cl)ccc21|29|413.00900000000007|4.803100000000004|14.65|4|0|0.4166666666666667|10|3|3|29|0|0.4748428229053993|0.4142415799839212|2.6505681110146586|-0.6453189744569208|1|0|False|1|1
42521|2-[2-(dimethylazaniumyl)ethyl-(5-fluoro-3-phenylindol-1-yl)amino]ethyl-dimethylazanium;dichloride|C[NH+](C)CCN(CC[NH+](C)C)n1cc(-c2ccccc2)c2cc(F)ccc21|27|370.5160000000001|0.6744000000000028|17.05|2|2|0.3636363636363636|8|3|3|27|0|0.5962984373505268|0.4247154956353097|3.979042561028306|-0.5610471210425816|1|0|False|1|1
42522|N'-[2-(dimethylamino)ethyl]-N'-(5-fluoro-3-phenylindol-1-yl)-N,N-dimethylethane-1,2-diamine|CN(C)CCN(CCN(C)C)n1cc(-c2ccccc2)c2cc(F)ccc21|27|368.5000000000001|3.508600000000003|14.65|4|0|0.3636363636363636|8|3|3|27|0|0.6047128429174687|0.5039218069052539|2.618898431473649|-0.7730864934897669|1|0|False|1|1
42524|N'-(5-bromo-3-phenylindol-1-yl)-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine|CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccccc2)c2cc(Br)ccc21|31|485.51400000000007|5.692400000000006|14.65|4|0|0.4615384615384615|12|3|3|31|0|0.3275495295625705|0.4092646785433312|2.750541990315684|-0.6115222955548612|0|0|False|1|1
42525|2-[2-(dimethylazaniumyl)ethyl-(5-methyl-3-phenylindol-1-yl)amino]ethyl-dimethylazanium;dichloride|Cc1ccc2c(c1)c(-c1ccccc1)cn2N(CC[NH+](C)C)CC[NH+](C)C|27|366.55300000000017|0.843720000000002|17.05|2|2|0.391304347826087|8|3|3|27|0|0.6043614805460508|0.424919484691772|3.9564514679108953|-0.3434685051430259|1|0|False|1|1
42526|N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(5-methyl-3-phenylindol-1-yl)ethane-1,2-diamine|Cc1ccc2c(c1)c(-c1ccccc1)cn2N(CCN(C)C)CCN(C)C|27|364.5370000000002|3.677920000000003|14.65|4|0|0.391304347826087|8|3|3|27|0|0.6059517683701241|0.5025550431647167|2.5963073383562403|-0.555507877590211|1|0|False|1|1
42527|2-[[5-chloro-3-(4-chlorophenyl)indol-1-yl]-[2-(dimethylazaniumyl)ethyl]amino]ethyl-dimethylazanium;dichloride|C[NH+](C)CCN(CC[NH+](C)C)n1cc(-c2ccc(Cl)cc2)c2cc(Cl)ccc21|28|421.4160000000001|1.8421000000000016|17.05|2|2|0.3636363636363636|8|3|3|28|0|0.5679525417397986|0.4506025174932315|3.9857442310531934|-0.4459456413332036|1|0|False|1|1
42528|N'-[5-chloro-3-(4-chlorophenyl)indol-1-yl]-N'-[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine|CN(C)CCN(CCN(C)C)n1cc(-c2ccc(Cl)cc2)c2cc(Cl)ccc21|28|419.40000000000015|4.676300000000006|14.65|4|0|0.3636363636363636|8|3|3|28|0|0.5272330912561711|0.5236458000260944|2.6604755919999405|-0.6504121790501323|1|0|False|1|1
42530|N'-[5-chloro-3-(4-chlorophenyl)indol-1-yl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine|CN(C)CCCN(CCCN(C)C)n1cc(-c2ccc(Cl)cc2)c2cc(Cl)ccc21|30|447.4540000000001|5.456500000000006|14.65|4|0|0.4166666666666667|10|3|3|30|0|0.4104871203528705|0.4208744440868002|2.702175681089839|-0.6184108181832901|0|0|False|1|1
42531|2-[[3-(4-chlorophenyl)-5-fluoroindol-1-yl]-[2-(dimethylazaniumyl)ethyl]amino]ethyl-dimethylazanium;dichloride|C[NH+](C)CCN(CC[NH+](C)C)n1cc(-c2ccc(Cl)cc2)c2cc(F)ccc21|28|404.9610000000001|1.3278000000000014|17.05|2|2|0.3636363636363636|8|3|3|28|0|0.5789696654464503|0.4419962362173756|3.996146597917101|-0.7198850636670964|1|0|False|1|1
42532|N'-[3-(4-chlorophenyl)-5-fluoroindol-1-yl]-N'-[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine|CN(C)CCN(CCN(C)C)n1cc(-c2ccc(Cl)cc2)c2cc(F)ccc21|28|402.9450000000001|4.162000000000004|14.65|4|0|0.3636363636363636|8|3|3|28|0|0.5618597220331464|0.5182193338051175|2.670877958863846|-0.9243516013840252|1|0|False|1|1
42534|N'-[3-(4-chlorophenyl)-5-fluoroindol-1-yl]-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine|CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccc(Cl)cc2)c2cc(F)ccc21|32|459.0530000000001|5.722400000000007|14.65|4|0|0.4615384615384615|12|3|3|32|0|0.3445542679268491|0.4073673668621738|2.771821742395936|-0.9434651391271468|0|0|False|1|1
42536|N'-[3-(4-chlorophenyl)-5-fluoroindol-1-yl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine|CN(C)CCCN(CCCN(C)C)n1cc(-c2ccc(Cl)cc2)c2cc(F)ccc21|30|430.99900000000014|4.942200000000005|14.65|4|0|0.4166666666666667|10|3|3|30|0|0.4523165677821191|0.4183073776767799|2.711835021749181|-0.8740876123615902|1|0|False|1|1
42537|1-(4-fluorophenyl)-4-[4-(2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]butan-1-one|CSc1nc2ccccc2n1C1CCN(CCCC(=O)c2ccc(F)cc2)CC1|29|411.54600000000016|5.197300000000005|38.13|5|0|0.391304347826087|7|4|3|29|0|0.3957421530881752|0.6942540227199394|2.255553383059688|-1.6910287337629244|0|1|False|1|1
42539|4,5-dihydrobenzo[a]pyrene|c1ccc2c(c1)cc1c3c2ccc2cccc(c23)CC1|20|254.332|5.244800000000003|0.0|0|0|0.1|0|5|4|20|0|0.3761286145014149|0.2347736072422506|2.088723487699129|0.21487114359878|0|0|False|1|1
42544|N'-[5-chloro-3-(4-chlorophenyl)indol-1-yl]-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine|CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccc(Cl)cc2)c2cc(Cl)ccc21|32|475.5080000000001|6.236700000000007|14.65|4|0|0.4615384615384615|12|3|3|32|0|0.3083903919125942|0.4076914286827983|2.762806357780552|-0.7037681445849908|0|0|False|1|1
42547|N'-(2-phenylacetyl)but-2-enediamide|NC(=O)C=CC(=O)NC(=O)Cc1ccccc1|17|232.239|-0.0865999999999995|89.25999999999999|3|2|0.0833333333333333|4|1|1|17|0|0.7109949550638739|0.3905996904053642|2.069585403444485|-0.6891965943295411|1|0|False|1|1
42548|N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine|CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12|25|343.5150000000001|4.8659200000000045|37.39|4|1|0.5714285714285714|11|2|2|25|0|0.590929262206079|0.5094487351366187|2.308723392189643|-0.8741151337312683|1|0|False|1|1
42550|N-(1,3-benzodioxol-5-ylmethyl)-N,3,7,11-tetramethyldodeca-2,6,10-trien-1-amine|CC(C)=CCCC(C)=CCCC(C)=CCN(C)Cc1ccc2c(c1)OCO2|27|369.5490000000001|6.266300000000006|21.700000000000003|3|0|0.5|10|2|1|27|0|0.4539178403760132|0.2410330155484085|2.7930648282347814|0.615905418498952|0|0|False|1|1
42551|2-[3-(2-azabicyclo[2.2.2]octan-2-yl)-1,1-diphenylpropyl]-5-methyl-1,3,4-oxadiazole|Cc1nnc(C(CCN2CC3CCC2CC3)(c2ccccc2)c2ccccc2)o1|29|387.527|4.976920000000005|42.16|4|0|0.44|6|6|3|29|0|0.5983551410569042|0.677743332036907|3.466502222331636|-0.543765880380331|1|0|False|1|1
42553|1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol|Cc1ccccc1C(O)(c1ccccc1C)C1CN2CCC1CC2|24|321.46400000000017|3.881140000000003|23.47|2|1|0.4545454545454545|3|5|2|24|2|0.9271518901650928|0.3870917943943499|3.684874334621552|0.0258645442437541|1|0|False|1|1
42555|6-amino-5-[[4-chloro-2-(trifluoromethyl)phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid|Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc(Cl)cc1C(F)(F)F|29|445.8060000000001|5.461900000000002|125.34|6|3|0.0588235294117647|3|3|3|29|0|0.2801022234950912|0.6974768632086618|2.964136519154362|-0.6836655028976139|0|0|True|1|1
42559|N,N'-di(acridin-9-yl)octane-1,8-diamine|c1ccc2c(NCCCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1|38|498.67400000000015|8.954|49.84|4|2|0.2352941176470588|11|6|6|38|0|0.1382219709458134|0.3649461964054094|2.060958366640873|-0.2470419846890236|0|1|True|1|1
42561|5-[2-(diethylamino)ethoxy]-4-hydroxy-3,3-dimethyl-2,4-dihydropyrano[2,3-g]chromen-7-one;hydrate|CCN(CC)CCOc1c2c(cc3ccc(=O)oc13)OCC(C)(C)C2O|26|361.43800000000016|2.9656000000000016|72.14|6|1|0.55|6|3|2|26|2|0.7977750698808234|0.7709375553945413|3.481292175767635|0.6306612407348346|1|0|False|1|1
42562|5-[2-(diethylamino)ethoxy]-4-hydroxy-3,3-dimethyl-2,4-dihydropyrano[2,3-g]chromen-7-one|CCN(CC)CCOc1c2c(cc3ccc(=O)oc13)OCC(C)(C)C2O|26|361.43800000000016|2.9656000000000016|72.14|6|1|0.55|6|3|2|26|2|0.7977750698808234|0.7709375553945413|3.481292175767635|0.6306612407348346|1|0|False|1|1
42563|2,6-dichloropyridine-4-carbohydrazide|NNC(=O)c1cc(Cl)nc(Cl)c1|12|206.032|0.9918999999999996|68.00999999999999|3|2|0.0|1|1|1|12|0|0.3113177221654912|0.3194181141607068|2.3071112729463|-1.6638117301972917|1|0|False|1|1
42564|2,6-dichloro-N-methylpyridine-4-carbohydrazide|CN(N)C(=O)c1cc(Cl)nc(Cl)c1|13|220.059|1.3340999999999998|59.22|3|1|0.1428571428571428|1|1|1|13|0|0.3358934135530149|0.3156463251400943|2.6162492522712704|-1.244308519549946|1|0|False|1|1
42565|2,6-dibutoxypyridine-4-carbohydrazide|CCCCOc1cc(C(=O)NN)cc(OCCCC)n1|20|281.35599999999994|2.0429|86.47|5|2|0.5714285714285714|9|1|1|20|0|0.3129370190801845|0.4611691706103851|2.3234553558309976|-1.0296113221341148|1|0|False|1|1
42566|2,6-dibutoxy-N-methylpyridine-4-carbohydrazide|CCCCOc1cc(C(=O)N(C)N)cc(OCCCC)n1|21|295.383|2.3851000000000004|77.68|5|1|0.6|9|1|1|21|0|0.3274197509491572|0.4669216076076034|2.5250314188406566|-0.8025120842621094|1|0|False|1|1
42567|2,6-dibutoxy-N,N'-dimethylpyridine-4-carbohydrazide|CCCCOc1cc(C(=O)N(C)NC)cc(OCCCC)n1|22|309.4100000000001|2.6458000000000013|63.69|5|1|0.625|10|1|1|22|0|0.5315680639951943|0.4184616314428349|2.6212610621047894|-0.7257386852142634|1|0|False|1|1
42568|[(2,6-dibutoxypyridine-4-carbonyl)amino]-dimethylazanium;chloride|CCCCOc1cc(C(=O)N[NH+](C)C)cc(OCCCC)n1|22|310.41800000000006|1.2287|64.89|4|2|0.625|10|1|1|22|0|0.5038314871645246|0.4013100071200174|3.177599523643252|-0.6639171214504453|1|0|False|1|1
42569|2,6-dibutoxy-N',N'-dimethylpyridine-4-carbohydrazide|CCCCOc1cc(C(=O)NN(C)C)cc(OCCCC)n1|22|309.4100000000001|2.6458000000000013|63.69|5|1|0.625|10|1|1|22|0|0.5315680639951943|0.4184616314428349|2.4561173042233264|-0.8993748588620818|1|0|False|1|1
42570|[(2,6-dibutoxypyridine-4-carbonyl)amino]-methylazanium;chloride|CCCCOc1cc(C(=O)N[NH2+]C)cc(OCCCC)n1|21|296.391|1.2773999999999996|77.06|4|2|0.6|10|1|1|21|0|0.2950016211875248|0.4004240892969434|3.073853789923694|-0.7299448570361808|1|0|False|1|1
42571|2,6-dibutoxy-N'-methylpyridine-4-carbohydrazide|CCCCOc1cc(C(=O)NNC)cc(OCCCC)n1|21|295.38300000000004|2.3036000000000003|72.48|5|2|0.6|10|1|1|21|0|0.51170366979069|0.421373654687212|2.425213111957593|-0.850282344013419|1|0|False|1|1
42572|2,6-dichloro-N-hydroxypyridine-4-carboxamide|O=C(NO)c1cc(Cl)nc(Cl)c1|12|207.016|1.5074000000000003|62.22|3|2|0.0|1|1|1|12|0|0.416366717861468|0.3194265663498498|2.3233458883309144|-1.223816676715158|1|0|False|1|1
42573|2,6-dibutoxy-N-hydroxypyridine-4-carboxamide|CCCCOc1cc(C(=O)NO)cc(OCCCC)n1|20|282.34|2.5584000000000007|80.68|5|2|0.5714285714285714|9|1|1|20|0|0.4131258813458608|0.4669310433738761|2.3327322789079226|-0.7656142900448348|1|0|False|1|1
42574|N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide|Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O|30|663.0800000000002|7.124400000000003|73.12|3|2|0.0909090909090909|4|3|3|30|2|0.2923567695152282|0.6958576750031248|3.107954589586255|-1.3832016169787067|0|0|False|1|1
42575|7,14-dihydronaphtho[1,2-b]phenanthrene|c1ccc2c3c(ccc2c1)Cc1c(ccc2ccccc12)C3|22|280.37|5.488000000000004|0.0|0|0|0.0909090909090909|0|5|4|22|0|0.3517650946568827|0.2413875490414981|2.065522603336211|0.1035055759657545|0|0|False|1|1
42583|5-nitro-3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene|O=[N+]([O-])c1cnc2n1CCn1ccnc1-2|15|205.177|0.6683999999999998|78.78|6|0|0.25|1|3|2|15|0|0.5058650177079264|0.4197745892541303|3.251391437229678|-1.5994757218230673|1|0|False|1|1
42584|5-nitro-3,6,10,13-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene|O=[N+]([O-])c1cnc2n1CCCn1ccnc1-2|16|219.204|1.0584999999999998|78.78|6|0|0.3333333333333333|1|3|2|16|0|0.5302295719498721|0.4295127745222402|3.200888274679436|-1.463110894807944|1|0|False|1|1
42596|1,2-dinitroanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c1ccc([N+](=O)[O-])c2[N+](=O)[O-]|22|298.21|2.2784000000000004|120.42000000000002|6|0|0.0|2|3|2|22|0|0.5282100395644984|0.4775334540967316|2.2649656648790657|-0.2304523389571818|1|0|True|1|1
42597|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-propylazanium;bromide|CCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.9521000000000006|46.53|3|1|0.3809523809523809|8|2|2|25|0|0.5925737001831433|0.5990179037945468|2.456265082330489|-0.0945449503498639|1|0|False|1|1
42598|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-propylazanium|CCC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.9521000000000006|46.53|3|1|0.3809523809523809|8|2|2|25|0|0.5925737001831433|0.5990179037945468|2.456265082330489|-0.0945449503498639|1|0|False|1|1
42599|7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid|O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1|28|388.5040000000002|3.095400000000001|97.99|4|4|0.5217391304347826|11|2|1|28|10|0.3449275965109726|0.2987484220520412|3.8354576693418654|1.5414281657854858|1|0|False|1|1
42601|2-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propanoic acid|CC(C(=O)O)c1cc(Cl)c2c(c1)CC(C)(C)O2|17|254.713|3.241600000000002|46.53|2|1|0.4615384615384615|2|2|1|17|2|0.8813484040646294|0.2783671369383961|3.038228114298377|0.4312356785396883|1|0|False|1|1
42606|2-(1H-indol-3-yl)-N-(2-methoxyphenyl)acetamide|COc1ccccc1NC(=O)Cc1c[nH]c2ccccc12|21|280.327|3.357700000000001|54.12|2|2|0.1176470588235294|4|3|3|21|0|0.7696358265466431|0.5324345884766731|1.6951336582631915|-1.1015662812163631|1|0|False|1|1
42607|N-(4-ethoxyphenyl)-2-(1H-indol-3-yl)acetamide|CCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1|22|294.35400000000004|3.7478000000000016|54.12|2|2|0.1666666666666666|5|3|3|22|0|0.7527219445331184|0.5549225729972053|1.7127435494944496|-1.2998161619161783|1|0|False|1|1
42608|2-[[2-(1H-indol-3-yl)acetyl]amino]benzoic acid|O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1C(=O)O|22|294.31000000000006|3.0473|82.19|2|3|0.0588235294117647|4|3|3|22|0|0.6913437928613931|0.5102267533947814|1.7733035769669758|-0.8705100945259511|1|0|False|1|1
42611|1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine;methanesulfonic acid|CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2|25|351.8410000000001|3.333300000000002|46.31|5|0|0.2105263157894736|3|4|3|25|0|0.726750257931781|0.6386294325491864|2.487697390022797|-1.0897989904588758|1|0|False|1|1
42612|2-(propan-2-ylamino)naphthalene-1,4-dione|CC(C)NC1=CC(=O)c2ccccc2C1=O|16|215.252|1.9475|46.17|3|1|0.2307692307692307|2|2|1|16|0|0.8197237407887917|0.3222544749456559|2.3442806431805003|0.3873622824986063|1|0|True|1|1
42620|(9R,10R)-9,10-dihydrobenzo[a]pyrene-9,10-diol|OC1C=Cc2cc3ccc4cccc5ccc(c2C1O)c3c45|22|286.33000000000004|4.005100000000003|40.46|2|2|0.1|0|5|4|22|4|0.4795480247802584|0.3470765394489752|3.357683075260136|1.1670052899783|1|0|False|1|1
42621|5,6-diphenyl-2,3-dihydro-1,4-oxathiine|c1ccc(C2=C(c3ccccc3)SCCO2)cc1|18|254.354|4.275800000000003|9.23|2|0|0.125|2|3|2|18|0|0.7909306294916245|0.2257590179063275|2.248128246504736|-0.4553148021266945|1|0|False|1|1
42622|3-(4-hydroxy-3-methoxyphenyl)-2-nitroprop-2-enenitrile|COc1cc(C=C(C#N)[N+](=O)[O-])ccc1O|16|220.184|1.5419799999999997|96.39|5|1|0.1|3|1|1|16|0|0.4730814930936671|0.4459431688440258|2.893563859963717|-0.0266096641867937|1|0|False|1|1
42634|3-[(2-carboxy-1-methylindol-3-yl)-(2-chlorophenyl)methyl]-1-methylindole-2-carboxylic acid|Cn1c(C(=O)O)c(C(c2ccccc2Cl)c2c(C(=O)O)n(C)c3ccccc23)c2ccccc21|34|472.92800000000017|5.900000000000005|84.46000000000001|4|2|0.1111111111111111|5|5|5|34|0|0.3332782596035423|0.6825356612386287|2.6500865175242314|-0.4305811916642647|0|1|True|1|1
42635|2-[2-hydroxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethanol|O=[N+]([O-])c1ccc(N(CCO)CCO)c2nonc12|19|268.229|-0.078|125.76|8|2|0.4|6|2|2|19|0|0.5500304331131194|0.4810753687859259|2.7965226735680595|-1.4533824541590528|1|0|False|1|1
42636|7-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazole|CN1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1|19|263.25699999999995|0.8827999999999998|88.54|7|0|0.4545454545454545|2|3|2|19|0|0.5866097954323275|0.4245797775136785|2.437846379421952|-1.8234999364858848|1|0|False|1|1
42637|4-(4-methylphenyl)sulfonyl-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2,1,3-benzoxadiazole|Cc1ccc(S(=O)(=O)c2ccc(Sc3cccc[n+]3[O-])c3nonc23)cc1|27|399.45300000000015|3.148620000000001|100.0|7|0|0.0555555555555555|4|4|4|27|0|0.3837528566576192|0.5451692798605653|2.883679008791068|-1.4236886792127816|1|0|False|1|1
42639|7-(benzenesulfonyl)-3-oxido-4-piperidin-1-yl-2,1,3-benzoxadiazol-3-ium|O=S(=O)(c1ccccc1)c1ccc(N2CCCCC2)c2c1no[n+]2[O-]|25|359.4070000000001|2.2843|90.35|6|0|0.2941176470588235|3|4|3|25|0|0.6665528286119733|0.6409088592228288|2.668566620792028|-1.3174230157065645|1|0|False|1|1
42640|4-(4-methylpiperazin-1-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium|CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1|20|279.25600000000003|0.1211999999999997|102.59|7|0|0.4545454545454545|2|3|2|20|0|0.4367279948530317|0.4146069777213878|2.8716320041826453|-1.3213077301227398|1|0|False|1|1
42641|7-(4-methylphenyl)sulfonyl-3-oxido-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2,1,3-benzoxadiazol-3-ium|Cc1ccc(S(=O)(=O)c2ccc(Sc3cccc[n+]3[O-])c3c2no[n+]3[O-])cc1|28|415.45200000000017|2.3870200000000006|114.05|7|0|0.0555555555555555|4|4|4|28|0|0.3712454274397097|0.5305954113084161|3.191186512530238|-1.1299008448421106|1|0|False|1|1
42647|N-[4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-yl]formamide|O=CNc1nc(-c2ccc([N+](=O)[O-])s2)cs1|16|255.28|2.3481|85.13|6|1|0.0|4|2|2|16|0|0.5159143709568502|0.6628511906551622|2.775803859963716|-2.1937112708840623|1|0|False|1|1
42648|2-[2-hydroxyethyl-(2-thiophen-2-ylquinazolin-4-yl)amino]ethanol|OCCN(CCO)c1nc(-c2cccs2)nc2ccccc12|22|315.398|2.1493|69.48|6|2|0.25|6|3|3|22|0|0.7292655629037391|0.8116913894126844|2.3671452321867577|-1.631564491985087|1|0|False|1|1
42649|N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]formamide|O=CNc1nc(-c2cc([N+](=O)[O-])cs2)cs1|16|255.28|2.3481|85.13|6|1|0.0|4|2|2|16|0|0.5159143709568502|0.6628511906551622|2.9011392445791007|-1.8258394239845|1|0|False|1|1
42650|N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]acetamide|CC(=O)Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1|17|269.307|2.7382|85.13|6|1|0.1111111111111111|3|2|2|17|0|0.6853803083687531|0.6411877099424607|2.5533818027898203|-2.305603514507753|1|0|False|1|1
42651|N-[4-(5-nitro-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]formamide|O=CNc1nc(-c2ccc([N+](=O)[O-])[nH]2)cs1|16|238.228|1.6146999999999998|100.92|5|2|0.0|4|2|2|16|0|0.4796499292608283|0.6805902318213113|3.1479084753483315|-1.2789138098989377|1|0|False|1|1
42652|N-[4-(4-nitro-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]formamide|O=CNc1nc(-c2cc([N+](=O)[O-])c[nH]2)cs1|16|238.228|1.6146999999999998|100.92|5|2|0.0|4|2|2|16|0|0.4796499292608283|0.6805902318213113|3.0284438599637165|-1.6394270970387377|1|0|False|1|1
42653|N-[4-(4-nitro-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]acetamide|CC(=O)Nc1nc(-c2cc([N+](=O)[O-])c[nH]2)cs1|17|252.255|2.0047999999999995|100.92|5|2|0.1111111111111111|3|2|2|17|0|0.6439304383363189|0.6597727325687198|2.6752692004984944|-2.1301566185588|1|0|False|1|1
42655|N,N'-bis(1,3-thiazol-4-yl)butanediamide|O=C(CCC(=O)Nc1cscn1)Nc1cscn1|18|282.35|1.957|83.98|6|2|0.2|5|2|2|18|0|0.8776421644585701|0.7054765516079073|2.8495775561694305|-1.2316994934595|1|0|False|1|1
42656|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]benzamide|CN1CCC2CCCC(NC(=O)c3ccccc3)C2C1|20|272.39200000000005|2.5368000000000004|32.34|2|1|0.5882352941176471|2|3|1|20|6|0.897052345026008|0.2572007600696278|2.934942626885327|-0.2586354499560451|1|0|False|1|1
42657|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-2-methoxybenzamide|COc1ccccc1C(=O)NC1CCCC2CCN(C)CC21|22|302.418|2.5454000000000008|41.57|3|1|0.6111111111111112|3|3|1|22|6|0.9327458786326568|0.3748345338385103|3.0204943341903103|-0.4150794260914818|1|0|False|1|1
42658|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-methoxybenzamide|COc1ccc(C(=O)NC2CCCC3CCN(C)CC32)cc1|22|302.418|2.5454000000000008|41.57|3|1|0.6111111111111112|3|3|1|22|6|0.9327458786326568|0.3748345338385103|2.964037191333168|-0.2642686126934045|1|0|False|1|1
42659|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dimethoxybenzamide|COc1ccc(C(=O)NC2CCCC3CCN(C)CC32)cc1OC|24|332.4440000000001|2.5540000000000003|50.8|4|1|0.631578947368421|4|3|1|24|6|0.9205549870819444|0.4982108880636375|3.039578086100228|-0.2235461246775416|1|0|False|1|1
42660|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NC2CCCC3CCN(C)CC32)cc(OC)c1OC|26|362.4700000000001|2.5626000000000007|60.03|5|1|0.65|5|3|1|26|6|0.8723282268816929|0.5645295713276197|3.178621300427773|-0.0448325114042692|1|0|False|1|1
42661|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide|CN1CCC2CCCC(NC(=O)c3ccc(Cl)cc3)C2C1|21|306.83700000000005|3.1902000000000017|32.34|2|1|0.5882352941176471|2|3|1|21|6|0.9098749544476034|0.2682848495622914|2.991572069963194|-0.5271470759438524|1|0|False|1|1
42662|N-[(4aR,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide|CN1CCC2CCCC(NC(=O)c3ccc(Cl)c(Cl)c3)C2C1|22|341.28200000000004|3.843600000000003|32.34|2|1|0.5882352941176471|2|3|1|22|6|0.8863514641194866|0.278539088252552|3.1065036925738614|-0.7164089747046772|1|0|False|1|1
42663|(1R,2S)-N,N-dimethyl-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-amine|CN(C)C1CCc2ccccc2C1OCc1ccccc1|21|281.399|3.820900000000002|12.47|2|0|0.3684210526315789|4|3|2|21|4|0.8444480775573343|0.2860019373987034|2.8554775897665827|0.2634781929989094|1|0|False|1|1
42665|2,4,6-tribromo-3,5-dimethylphenol|Cc1c(Br)c(C)c(Br)c(O)c1Br|12|358.855|4.296540000000002|20.23|1|1|0.25|0|1|1|12|0|0.7328906704060013|0.1894511444621708|2.8716723306386065|0.487593507096775|1|0|False|1|1
42666|N-(5,5-dimethyl-2-oxooxolan-3-yl)benzamide|CC1(C)CC(NC(=O)c2ccccc2)C(=O)O1|17|233.267|1.5105|55.400000000000006|3|1|0.3846153846153846|2|2|1|17|2|0.7876619724725922|0.340481293441408|2.5383575414669526|-0.023098989702047|1|0|False|1|1
42667|4-[4-(2-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid|C=C(CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)O|21|300.74100000000004|4.220600000000003|54.370000000000005|2|1|0.0588235294117647|5|2|2|21|0|0.6641578616970534|0.5025590159432957|2.029078898946759|-0.0008381868978094|1|0|False|1|1
42673|2-chloro-N-(2-methoxyethyl)-N-phenylacetamide|COCCN(C(=O)CCl)c1ccccc1|15|227.691|1.9048|29.54|2|0|0.3636363636363636|5|1|1|15|0|0.7195580444107146|0.2325571415243828|1.971377074847874|-1.6860076864564526|1|0|False|1|1
42687|4-[[3-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]benzoic acid|O=C(O)c1ccc(NS(=O)(=O)c2cccc(N(CCCl)CCCl)c2)cc1|26|417.3140000000002|3.4696000000000025|86.71|4|2|0.2352941176470588|9|2|2|26|0|0.6105649671885849|0.7190792017320797|2.271742951002123|-1.3053372037856883|1|0|False|1|1
42688|3-[bis(2-chloroethyl)amino]-4-bromobenzoic acid|O=C(O)c1ccc(Br)c(N(CCCl)CCCl)c1|17|341.03200000000004|3.431300000000002|40.54|2|1|0.3636363636363636|6|1|1|17|0|0.8063574560422849|0.3460807151156816|2.566855545051258|-0.4464602053889294|1|0|False|1|1
42691|4-[(dimethylamino)methyl]-3-methoxy-10H-acridin-9-one|COc1ccc2c(=O)c3ccccc3[nH]c2c1CN(C)C|21|282.343|2.751500000000001|45.330000000000005|3|1|0.2352941176470588|3|3|3|21|0|0.75130844019562|0.5836938399831784|2.211686645204008|0.0466376240352619|1|0|False|1|1
42692|4-(diethylaminomethyl)-3-methoxy-10H-acridin-9-one|CCN(CC)Cc1c(OC)ccc2c(=O)c3ccccc3[nH]c12|23|310.39700000000005|3.5317000000000016|45.33|3|1|0.3157894736842105|5|3|3|23|0|0.7332859505212519|0.6532158009038823|2.266772909068509|-0.2069097506187173|1|0|False|1|1
42693|3-methoxy-4-(pyrrolidin-1-ylmethyl)-10H-acridin-9-one|COc1ccc2c(=O)c3ccccc3[nH]c2c1CN1CCCC1|23|308.38100000000014|3.285700000000002|45.330000000000005|3|1|0.3157894736842105|3|4|3|23|0|0.7552652843573058|0.6026001464496462|2.1609367878992067|-0.1910959549368955|1|0|False|1|1
42694|3-methoxy-4-(piperidin-1-ylmethyl)-10H-acridin-9-one|COc1ccc2c(=O)c3ccccc3[nH]c2c1CN1CCCCC1|24|322.4080000000002|3.6758000000000015|45.330000000000005|3|1|0.35|3|4|3|24|0|0.7483322082718947|0.6125576296953882|2.1705664303636443|-0.1976306851894833|1|0|False|1|1
42695|3-methoxy-4-(morpholin-4-ylmethyl)-10H-acridin-9-one|COc1ccc2c(=O)c3ccccc3[nH]c2c1CN1CCOCC1|24|324.38000000000017|2.522100000000001|54.56|4|1|0.3157894736842105|3|4|3|24|0|0.752341232969172|0.739848718180716|2.23534071607793|-0.3924675666759376|1|0|False|1|1
42696|(5-benzoyl-2-methoxyphenyl)methyl-dimethylazanium;chloride|COc1ccc(C(=O)c2ccccc2)cc1C[NH+](C)C|20|270.35200000000003|1.5706999999999995|30.74|2|1|0.2352941176470588|5|2|2|20|0|0.83613704058456|0.4116931585094983|2.674625960226601|-0.21835136734876|1|0|False|1|1
42697|[3-[(dimethylamino)methyl]-4-methoxyphenyl]-phenylmethanone|COc1ccc(C(=O)c2ccccc2)cc1CN(C)C|20|269.344|2.987800000000001|29.54|3|0|0.2352941176470588|5|2|2|20|0|0.781502361633368|0.4265963930412436|1.72027980638045|-0.7155239926925099|1|0|False|1|1
42698|(5-benzoyl-2-methoxyphenyl)methyl-diethylazanium;chloride|CC[NH+](CC)Cc1cc(C(=O)c2ccccc2)ccc1OC|22|298.40600000000006|2.3509|30.74|2|1|0.3157894736842105|7|2|2|22|0|0.7955461331100931|0.4323736966976041|2.862654622695441|-0.2393837887441|1|0|False|1|1
42699|[3-(diethylaminomethyl)-4-methoxyphenyl]-phenylmethanone|CCN(CC)Cc1cc(C(=O)c2ccccc2)ccc1OC|22|297.3980000000001|3.7680000000000025|29.540000000000003|3|0|0.3157894736842105|7|2|2|22|0|0.7286409800496189|0.4443842853000722|1.8149451934150456|-0.857075892021145|1|0|False|1|1
42700|[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-phenylmethanone;chloride|COc1ccc(C(=O)c2ccccc2)cc1C[NH+]1CCCC1|22|296.3900000000001|2.1049|30.74|2|1|0.3157894736842105|5|3|2|22|0|0.8567520460822425|0.4272767846296012|3.1108135014175264|-0.20451615538915|1|0|False|1|1
42701|[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-phenylmethanone|COc1ccc(C(=O)c2ccccc2)cc1CN1CCCC1|22|295.3820000000001|3.522000000000002|29.54|3|0|0.3157894736842105|5|3|2|22|0|0.7904446447676745|0.4401974145867188|1.7126461937252184|-0.8811771040478772|1|0|False|1|1
42702|methane;[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-phenylmethanone;chloride|COc1ccc(C(=O)c2ccccc2)cc1C[NH+]1CCCCC1|23|310.41700000000014|2.495|30.74|2|1|0.35|5|3|2|23|0|0.8603155666109342|0.4358900484400453|3.075446317175901|-0.2107515173721869|1|0|False|1|1
42703|[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-phenylmethanone|COc1ccc(C(=O)c2ccccc2)cc1CN1CCCCC1|23|309.40900000000016|3.9121000000000015|29.54|3|0|0.35|5|3|2|23|0|0.7842655755258118|0.4474298243892957|1.739883515798173|-0.8579924247848826|1|0|False|1|1
42704|[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-phenylmethanone;chloride|COc1ccc(C(=O)c2ccccc2)cc1C[NH+]1CCOCC1|23|312.3890000000001|1.3412999999999995|39.97|3|1|0.3157894736842105|5|3|2|23|0|0.84718985240636|0.5612314355632725|3.124666294213787|-0.3472704215998783|1|0|False|1|1
42705|[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-phenylmethanone|COc1ccc(C(=O)c2ccccc2)cc1CN1CCOCC1|23|311.38100000000014|2.758400000000001|38.77|4|0|0.3157894736842105|5|3|2|23|0|0.7960375204955292|0.5534059741814632|1.8075581426638447|-1.0613004750316175|1|0|False|1|1
42706|(3-benzoyl-2,6-dimethoxyphenyl)methyl-dimethylazanium;chloride|COc1ccc(C(=O)c2ccccc2)c(OC)c1C[NH+](C)C|22|300.378|1.5792999999999997|39.97|3|1|0.2777777777777778|6|2|2|22|0|0.8234976012843224|0.5614660872800542|2.8152797254086988|0.069680846577659|1|0|False|1|1
42707|[3-[(dimethylamino)methyl]-2,4-dimethoxyphenyl]-phenylmethanone|COc1ccc(C(=O)c2ccccc2)c(OC)c1CN(C)C|22|299.37|2.9964000000000013|38.77|4|0|0.2777777777777778|6|2|2|22|0|0.7686993567566892|0.5521612556377188|2.0296489561779296|-0.2393195912945681|1|0|False|1|1
42708|(3-benzoyl-2,6-dimethoxyphenyl)methyl-diethylazanium;chloride|CC[NH+](CC)Cc1c(OC)ccc(C(=O)c2ccccc2)c1OC|24|328.4320000000001|2.3595|39.97|3|1|0.35|8|2|2|24|0|0.7563886597493703|0.564629849784244|2.9872481886054025|0.0263984424713958|1|0|False|1|1
42709|[3-(diethylaminomethyl)-2,4-dimethoxyphenyl]-phenylmethanone|CCN(CC)Cc1c(OC)ccc(C(=O)c2ccccc2)c1OC|24|327.4240000000001|3.776600000000003|38.77|4|0|0.35|8|2|2|24|0|0.6918213954753355|0.5507919741455394|2.1042748246559206|-0.4584727240604792|1|0|False|1|1
42710|[2,4-dimethoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-phenylmethanone;chloride|COc1ccc(C(=O)c2ccccc2)c(OC)c1C[NH+]1CCCC1|24|326.4160000000001|2.1135|39.97|3|1|0.35|6|3|2|24|0|0.8267375625274822|0.5820678436502476|3.2154889912809885|0.0583604397134333|1|0|False|1|1
42711|[2,4-dimethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-phenylmethanone|COc1ccc(C(=O)c2ccccc2)c(OC)c1CN1CCCC1|24|325.40800000000013|3.5306000000000024|38.77|4|0|0.35|6|3|2|24|0|0.7617398073619107|0.5691560409616286|1.9799545431204544|-0.4433178365320666|1|0|False|1|1
42712|[2,4-dimethoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-phenylmethanone;chloride|COc1ccc(C(=O)c2ccccc2)c(OC)c1C[NH+]1CCCCC1|25|340.4430000000001|2.5036000000000005|39.97|3|1|0.3809523809523809|6|3|2|25|0|0.8215941624356574|0.5931918716453225|3.1832243130997195|0.042108842884936|1|0|False|1|1
42713|[2,4-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]-phenylmethanone|COc1ccc(C(=O)c2ccccc2)c(OC)c1CN1CCCCC1|25|339.4350000000002|3.9207000000000014|38.77|4|0|0.3809523809523809|6|3|2|25|0|0.7478727968431811|0.577933057801431|1.9991704669458727|-0.4395023023107439|1|0|False|1|1
42714|[2,4-dimethoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-phenylmethanone;chloride|COc1ccc(C(=O)c2ccccc2)c(OC)c1C[NH+]1CCOCC1|25|342.41500000000013|1.3498999999999994|49.2|4|1|0.35|6|3|2|25|0|0.8054167061609088|0.7147512357331525|3.229026236176643|-0.0834885490045399|1|0|False|1|1
42715|[2,4-dimethoxy-3-(morpholin-4-ylmethyl)phenyl]-phenylmethanone|COc1ccc(C(=O)c2ccccc2)c(OC)c1CN1CCOCC1|25|341.4070000000001|2.7670000000000003|48.0|5|0|0.35|6|3|2|25|0|0.7563344192030905|0.6300983921638482|2.062145466945873|-0.6265457085377399|1|0|False|1|1
42722|2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol;acetate|Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)cc12|21|277.34700000000004|3.621240000000002|39.9|1|2|0.1666666666666666|0|4|4|21|0|0.4734404744303339|0.2853845550676597|2.8478634379028342|1.085229188195204|1|0|False|1|1
42723|2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol|Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)cc12|21|277.34700000000004|3.621240000000002|39.9|1|2|0.1666666666666666|0|4|4|21|0|0.4734404744303339|0.2853845550676597|2.8478634379028342|1.085229188195204|1|0|False|1|1
42725|4-amino-N-(2-aminophenyl)benzamide|Nc1ccc(C(=O)Nc2ccccc2N)cc1|17|227.267|2.1033|81.14|3|3|0.0|2|2|2|17|0|0.6870613992773629|0.4603809555796573|1.5659252356867093|-1.0302427282035411|1|0|False|1|1
42726|1-(1,3-benzodioxol-5-yl)-5,5-dimethylhex-1-en-3-one|CC(C)(C)CC(=O)C=Cc1ccc2c(c1)OCO2|18|246.30599999999995|3.4338000000000024|35.53|3|0|0.4|3|2|1|18|0|0.7663518683902434|0.2861238333051069|2.403917579838069|0.2998275911291556|1|0|False|1|1
42727|1-(1,3-benzodioxol-5-yl)-6-methylhept-1-en-3-one|CC(C)CCC(=O)C=Cc1ccc2c(c1)OCO2|18|246.30599999999995|3.4338000000000024|35.53|3|0|0.4|5|2|1|18|0|0.7465294734504677|0.3091121286192628|2.2441683671683847|0.7028078097946833|1|0|False|1|1
42729|1-(1,3-benzodioxol-5-yl)-6-methylhept-1-en-3-ol|CC(C)CCC(O)C=Cc1ccc2c(c1)OCO2|18|248.32199999999995|3.225600000000002|38.69|3|1|0.4666666666666667|5|2|1|18|2|0.8691164400256023|0.3770983553920052|2.7938832027936265|1.0093497517621222|1|0|False|1|1
42730|1-(1,3-benzodioxol-5-yl)-5,5-dimethylhex-1-en-3-ol|CC(C)(C)CC(O)C=Cc1ccc2c(c1)OCO2|18|248.32199999999995|3.225600000000002|38.69|3|1|0.4666666666666667|3|2|1|18|2|0.8921938534908891|0.349054006582543|2.9356818815266585|0.6573273035825389|1|0|False|1|1
42731|1-(1,3-benzodioxol-5-yl)-5-methylhex-1-en-3-ol|CC(C)CC(O)C=Cc1ccc2c(c1)OCO2|17|234.295|2.835500000000001|38.69|3|1|0.4285714285714285|4|2|1|17|2|0.8702303417834738|0.3614521137954983|2.788980229682992|0.9383691042693648|1|0|False|1|1
42732|1-(6-chloro-1,3-benzodioxol-5-yl)-6-methylhept-1-en-3-ol|CC(C)CCC(O)C=Cc1cc2c(cc1Cl)OCO2|19|282.767|3.879000000000003|38.69|3|1|0.4666666666666667|5|2|1|19|2|0.8906302713383815|0.3923842608914621|3.003255933166661|0.4162002065976633|1|0|False|1|1
42733|[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]-diethylazanium;chloride|CCC(C(=O)Nc1c(C)cccc1C)[NH+](CC)CC|19|263.405|1.94524|33.54|1|2|0.5625|6|1|1|19|2|0.8078688022923469|0.2535611298449493|3.7103167203262295|-0.7470244561690946|1|0|False|1|1
42734|2-(diethylamino)-N-(2,6-dimethylphenyl)butanamide|CCC(C(=O)Nc1c(C)cccc1C)N(CC)CC|19|262.397|3.3623400000000023|32.34|2|1|0.5625|6|1|1|19|2|0.8522646868491772|0.3013792794427991|2.583101335710843|-1.2326381355791474|1|0|False|1|1
42735|[1-(2,6-dimethylanilino)-1-oxohexan-2-yl]-diethylazanium;chloride|CCCCC(C(=O)Nc1c(C)cccc1C)[NH+](CC)CC|21|291.45900000000006|2.7254400000000008|33.54|1|2|0.6111111111111112|8|1|1|21|2|0.7584628545050304|0.254728099268091|3.6179199707037535|-0.5835795474371333|1|0|False|1|1
42736|2-(diethylamino)-N-(2,6-dimethylphenyl)hexanamide|CCCCC(C(=O)Nc1c(C)cccc1C)N(CC)CC|21|290.4510000000001|4.142540000000004|32.34|2|1|0.6111111111111112|8|1|1|21|2|0.7800272496680554|0.3005891864947286|2.585660051675415|-0.9801805141590856|1|0|False|1|1
42737|4-bromo-2-chloro-6-nitrophenol|O=[N+]([O-])c1cc(Br)cc(Cl)c1O|12|252.451|2.7163|63.370000000000005|3|1|0.0|1|1|1|12|0|0.6172121785404067|0.33728503122621|2.281396648256472|-1.2783200112764248|1|0|False|1|1
42744|7,9,10-trimethylbenzo[c]acridine|Cc1cc2nc3c(ccc4ccccc43)c(C)c2cc1C|21|271.36300000000006|5.466460000000004|12.89|1|0|0.15|0|4|4|21|0|0.3052358705913932|0.1818214185440696|2.0616643896629387|-0.4212040168748571|0|0|False|1|1
42747|2-[1-(4-chlorophenyl)-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid|O=C(O)Cc1sc2nc3ccccc3n2c1-c1ccc(Cl)cc1|23|342.807|4.496500000000003|54.6|4|1|0.0588235294117647|3|4|4|23|0|0.596209779562274|0.6742639800552144|2.3541558568899177|-1.3400126116230002|1|0|False|1|1
42753|6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole|FC(F)(F)C(F)(F)c1nc2ccc(Cl)cc2[nH]1|17|270.588|3.870400000000001|28.68|1|1|0.2222222222222222|1|2|2|17|0|0.7830657780856018|0.2759717807330792|2.554235812609786|-1.2882717057477122|1|0|False|1|1
42754|3-(3-bromophenyl)-N-ethylprop-2-enamide|CCNC(=O)C=Cc1cccc(Br)c1|14|254.127|2.5984000000000007|29.1|1|1|0.1818181818181818|3|1|1|14|0|0.8251263841166424|0.2214514958106564|1.967385911135924|-0.7613250517792997|1|0|False|1|1
42755|N,N'-di(acridin-9-yl)butane-1,4-diamine|c1ccc2c(NCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1|34|442.5660000000002|7.393600000000005|49.84|4|2|0.1333333333333333|7|6|6|34|0|0.1998076833473521|0.5043295794618106|1.9872954624545256|-0.3074708854030265|0|1|True|1|1
42756|1-N'-acridin-9-yl-1-N-[3-(acridin-9-ylamino)propyl]butane-1,1-diamine|CCCC(NCCCNc1c2ccccc2nc2ccccc12)Nc1c2ccccc2nc2ccccc12|38|499.6620000000002|7.719300000000007|61.870000000000005|5|3|0.2121212121212121|10|6|6|38|2|0.1023004469149896|0.3818145798343243|3.0605923393718726|-0.2262957052781605|0|1|True|1|1
42758|6-chloro-9-[2-(6-methylpyridin-3-yl)ethyl]-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid|Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CCC(C(=O)O)C3)cn1|26|368.86400000000015|4.430320000000004|55.120000000000005|3|1|0.3333333333333333|4|4|3|26|2|0.740688242561522|0.7085628150360198|2.9222697745202346|-0.8208329888250654|1|0|True|1|1
42759|4-hydroxy-3-methoxy-N-octylbenzamide|CCCCCCCCNC(=O)c1ccc(O)c(OC)c1|20|279.38|3.491100000000002|58.56|3|2|0.5625|9|1|1|20|0|0.6802207777650253|0.3787036418935375|1.712906729457373|-0.1497425073880949|1|0|False|1|1
42760|N-[(4-hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide|CCCCCCCCC=CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1|30|417.63400000000007|7.054500000000009|58.56|3|2|0.6538461538461539|18|1|1|30|0|0.1985621665038228|0.3655643254483952|2.2349554280870265|0.2992731639181167|0|0|False|1|1
42762|[2-(3,4-dichlorophenyl)-1-(ethylamino)ethylidene]-ethylazanium;chloride|CCNC(Cc1ccc(Cl)c(Cl)c1)=[NH+]CC|16|260.188|1.6444|26.0|0|2|0.4166666666666667|4|1|1|16|0|0.6244577984636394|0.2059500480133141|3.230069454369312|-0.9650937136424934|1|0|False|1|1
42763|2-(3,4-dichlorophenyl)-N,N'-diethylethanimidamide|CCN=C(Cc1ccc(Cl)c(Cl)c1)NCC|16|259.18|3.5638000000000023|24.39|1|1|0.4166666666666667|4|1|1|16|0|0.6484504604560718|0.2269863623504077|2.5527407830406386|-1.0701937773862435|1|0|False|1|1
42764|1-[(4-methoxyphenyl)methyl]-2,3-dimethylguanidine;sulfuric acid|CN=C(NC)NCc1ccc(OC)cc1|15|207.277|0.9899999999999995|45.650000000000006|2|2|0.3636363636363636|3|1|1|15|0|0.5736822445095745|0.2793306443957516|2.0924287231995216|-0.83227473861668|1|0|False|1|1
42765|1-[(4-methoxyphenyl)methyl]-2,3-dimethylguanidine|CN=C(NC)NCc1ccc(OC)cc1|15|207.277|0.9899999999999995|45.650000000000006|2|2|0.3636363636363636|3|1|1|15|0|0.5736822445095745|0.2793306443957516|2.0924287231995216|-0.83227473861668|1|0|False|1|1
42769|2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol|Cc1cc(N(CCO)CCO)ccc1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl|27|413.2610000000002|4.416420000000003|111.56|7|2|0.2941176470588235|8|2|2|27|0|0.3781725945868701|0.666302259980332|2.859771284083344|-1.274534457923275|1|0|True|1|1
42771|1-(2-ethylsulfanylethyl)-2-(2-ethylsulfanylethylsulfanyl)benzimidazole|CCSCCSc1nc2ccccc2n1CCSCC|20|326.5560000000001|4.634600000000004|17.82|5|0|0.5333333333333333|9|2|2|20|0|0.4932436861651156|0.4244220433771895|2.5335049200598725|-2.133987440807096|1|0|False|1|1
42775|[2-(4,4-dimethylpentoxy)-2-oxo-1-phenylethyl]azanium;chloride|CC(C)(C)CCCOC(=O)C([NH3+])c1ccccc1|18|250.362|2.3391|53.94|2|1|0.5333333333333333|5|1|1|18|2|0.643903255248588|0.3325712215348679|3.165565278700912|-0.3031417620017|1|0|False|1|1
42790|2-ethoxyethyl-[2-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium;dibromide|CCOCC[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCOCC)cc2)cc1|34|470.65400000000034|3.717600000000002|52.60000000000001|4|0|0.5|13|2|2|34|0|0.3307901798157086|0.5004282197258542|3.1697938337841425|-0.1539073372514353|1|0|False|1|1
42791|2-ethoxyethyl-[2-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium|CCOCC[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCOCC)cc2)cc1|34|470.65400000000034|3.717600000000002|52.60000000000001|4|0|0.5|13|2|2|34|0|0.3307901798157086|0.5004282197258542|3.1697938337841425|-0.1539073372514353|1|0|False|1|1
42792|[2-[4-[4-[2-[dimethyl(4-oxopentyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethyl-(4-oxopentyl)azanium;dibromide|CC(=O)CCC[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCCC(C)=O)cc2)cc1|36|494.6760000000004|4.383000000000004|68.28|4|0|0.4666666666666667|13|2|2|36|0|0.3876448188539943|0.5259316574089091|3.1514480126325406|0.1440275641248388|1|0|False|1|1
42793|[2-[4-[4-[2-[dimethyl(4-oxopentyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethyl-(4-oxopentyl)azanium|CC(=O)CCC[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCCC(C)=O)cc2)cc1|36|494.6760000000004|4.383000000000004|68.28|4|0|0.4666666666666667|13|2|2|36|0|0.3876448188539943|0.5259316574089091|3.1514480126325406|0.1440275641248388|1|0|False|1|1
42795|dimethyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]azanium;chloride|C[NH+](C)CCc1nc(-c2ccccc2)no1|16|218.28000000000003|0.4236|43.36|3|1|0.3333333333333333|4|2|2|16|0|0.8087043842527569|0.4955734523647341|3.024410013809872|-1.6766048525196182|1|0|False|1|1
42796|N,N-dimethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine|CN(C)CCc1nc(-c2ccccc2)no1|16|217.272|1.8407|42.16|4|0|0.3333333333333333|4|2|2|16|0|0.7833277433308522|0.4930965901341498|1.887983926853348|-1.906955736245244|1|0|False|1|1
42797|1-(4-phenylphenyl)pyrrole-2,5-dione|O=C1C=CC(=O)N1c1ccc(-c2ccccc2)cc1|19|249.26900000000003|2.7830000000000013|37.38|2|0|0.0|2|3|2|19|0|0.7673542355847218|0.3087961429280422|1.874780412055987|-0.5051452656196315|1|0|False|1|1
42803|4-N-acridin-9-ylbenzene-1,4-diamine|Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|22|285.3500000000001|4.713800000000003|50.94|3|2|0.0|2|4|4|22|0|0.4138853688774672|0.5052199169232668|1.7975164932814316|-0.6108654139722546|1|0|True|1|1
42804|N-[3-(acridin-9-ylamino)phenyl]acetamide|CC(=O)Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1|25|327.387|5.0900000000000025|54.02|3|2|0.0476190476190476|3|4|4|25|0|0.5153261174783372|0.5781842789100738|1.84654818032838|-0.969466223365024|0|0|True|1|1
42805|3-N-acridin-9-ylbenzene-1,3-diamine|Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1|22|285.3500000000001|4.713800000000002|50.94|3|2|0.0|2|4|4|22|0|0.4138853688774672|0.5052199169232668|1.852189629376108|-0.692436675480209|1|0|True|1|1
42806|4-(acridin-9-ylamino)benzamide|NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|24|313.36|4.230500000000002|68.01|3|2|0.0|3|4|4|24|0|0.5561174782955244|0.5927604652463442|1.8030182984955123|-0.8329307299675955|1|0|True|1|1
42807|2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid|CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1|22|321.735|3.599000000000002|57.61|2|1|0.125|4|2|2|22|2|0.9357148404463054|0.5066361524649731|2.4668079665676537|-1.4267019631476046|1|0|False|1|1
42809|(3-methoxy-4-nitrophenyl)-phenyldiazene|COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-]|19|257.249|4.018800000000002|77.09|5|0|0.0769230769230769|4|2|2|19|0|0.4711434176896301|0.6051608743025184|2.196587405062978|-1.1668530217044473|1|0|True|1|1
42813|5-bromo-2-hydroxy-3-methyl-N-propan-2-ylbenzamide|Cc1cc(Br)cc(C(=O)NC(C)C)c1O|15|272.142|2.6013200000000007|49.33|2|2|0.3636363636363636|2|1|1|15|0|0.8689658720740208|0.2899838600111479|2.0196301602240343|-1.0131796617086195|1|0|False|1|1
42814|5-bromo-N-cyclopropyl-2-hydroxy-3-methylbenzamide|Cc1cc(Br)cc(C(=O)NC2CC2)c1O|15|270.126|2.3553200000000003|49.33|2|2|0.3636363636363636|2|2|1|15|0|0.8662328715396086|0.2885257502072333|2.006473118803916|-1.0440383839563196|1|0|False|1|1
42815|5-bromo-2-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide|Cc1cc(Br)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1O|22|374.15600000000006|4.734220000000001|49.33|2|2|0.1333333333333333|2|2|2|22|0|0.798404539767563|0.4577464309391458|2.008366121202401|-1.5517499850239915|1|0|False|1|1
42816|5-bromo-2-hydroxy-3-methyl-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide|Cc1cc(Br)cc(C(=O)NC(O)C(Cl)(Cl)Cl)c1O|18|377.44900000000007|2.88152|69.56|3|3|0.3|2|1|1|18|2|0.5483276988223083|0.3812903450425384|3.112734215974819|-0.626387248645822|1|0|False|1|1
42817|5-bromo-2-methoxy-3-methylbenzamide|COc1c(C)cc(Br)cc1C(N)=O|13|244.088|1.86502|52.32|2|1|0.2222222222222222|2|1|1|13|0|0.8627216037813422|0.2788768319375741|2.0316727816830333|-0.7436173261318614|1|0|False|1|1
42818|5-bromo-3-methyl-2-(oxiran-2-ylmethoxy)benzamide|Cc1cc(Br)cc(C(N)=O)c1OCC1CO1|16|286.12500000000006|1.6340199999999998|64.85000000000001|3|1|0.3636363636363636|4|2|1|16|2|0.8555640199097521|0.4228051732466275|2.830402530167511|-0.3131233859197626|1|0|False|1|1
42819|5-chloro-N-ethyl-2-hydroxy-3-methylbenzamide|CCNC(=O)c1cc(Cl)cc(C)c1O|14|213.664|2.1037200000000005|49.33|2|2|0.3|2|1|1|14|0|0.790696366035043|0.2709480893909103|1.9396664484780024|-1.280978905769272|1|0|False|1|1
42820|5-chloro-N-ethyl-2-methoxy-3-methylbenzamide|CCNC(=O)c1cc(Cl)cc(C)c1OC|15|227.691|2.406720000000001|38.33|2|1|0.3636363636363636|3|1|1|15|0|0.8613904964069788|0.2757821100495721|1.885783118803916|-1.4430556945391804|1|0|False|1|1
42821|5-bromo-N-ethyl-2-methoxy-3-methylbenzamide|CCNC(=O)c1cc(Br)cc(C)c1OC|15|272.142|2.5158200000000006|38.33|2|1|0.3636363636363636|3|1|1|15|0|0.9177231144988204|0.2894768810958303|1.9605350418808405|-1.2899753451146467|1|0|False|1|1
42823|5-chloro-N-ethyl-3-methyl-2-prop-2-enoxybenzamide|C=CCOc1c(C)cc(Cl)cc1C(=O)NCC|17|253.729|2.9629200000000013|38.33|2|1|0.3076923076923077|5|1|1|17|0|0.8196853274420407|0.3080124215095265|2.2031742741482496|-1.2676455235691009|1|0|False|1|1
42825|6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-amine|CN1CCN(C2Cc3cc(N)ccc3Sc3ccccc32)CC1|23|325.4810000000001|3.264600000000001|32.5|4|1|0.3684210526315789|1|4|2|23|2|0.8158602166086081|0.5131389043600401|2.8859050712181062|-0.4533410728540696|1|0|True|1|1
42827|1-[6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone|CC(=O)c1ccc2c(c1)CC(N1CCN(C)CC1)c1ccccc1S2|25|352.503|3.8850000000000033|23.550000000000004|4|0|0.3809523809523809|2|4|2|25|2|0.7653756385187581|0.441255596269219|2.83486584555754|-0.4695444812517999|1|0|True|1|1
42832|[(1R)-1-benzoyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]-dimethylazanium;chloride|C[NH+](C)C1CCc2ccccc2C1OC(=O)c1ccccc1|22|296.39|2.0440000000000005|30.74|2|1|0.3157894736842105|3|3|2|22|4|0.8788637158515726|0.3951407804993109|3.562130808776619|0.3745173473998954|1|0|False|1|1
42835|(2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3ccccc3)C(=O)N2C1C(=O)O|37|521.5550000000003|1.025899999999999|161.56|7|4|0.28|6|5|3|37|8|0.3497699619135252|0.4599173697815239|3.894108660854931|-0.0437566449328864|0|0|False|1|1
42838|2,4,6-trichlorodibenzofuran|Clc1cc(Cl)c2oc3c(Cl)cccc3c2c1|16|271.53000000000003|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520263|0.2057270822536333|2.1751361676560244|-0.6336260403229937|0|0|False|1|1
42839|1,2,4,7,8-pentachlorodibenzofuran|Clc1cc2oc3c(Cl)cc(Cl)c(Cl)c3c2cc1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.537863463668524|-0.1483521275822166|0|0|False|1|1
42840|1,3,4,7,8-pentachlorodibenzofuran|Clc1cc2oc3c(Cl)c(Cl)cc(Cl)c3c2cc1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.579986854563342|-0.0652410257203277|0|0|False|1|1
42841|2,3,7-trichlorodibenzofuran|Clc1ccc2c(c1)oc1cc(Cl)c(Cl)cc12|16|271.53|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.023465398425256|-0.6338303036188688|0|0|False|1|1
42842|1,7,8-trichlorodibenzofuran|Clc1cc2oc3cccc(Cl)c3c2cc1Cl|16|271.53|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520262|0.2057270822536333|2.201228475348332|-0.3461097892367437|0|0|False|1|1
42843|2,4,6,8-tetrachlorodibenzofuran|Clc1cc(Cl)c2oc3c(Cl)cc(Cl)cc3c2c1|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.332158562200622|-0.3365940974322294|0|0|False|1|1
42844|1,2,7,8-tetrachlorodibenzofuran|Clc1cc2oc3ccc(Cl)c(Cl)c3c2cc1Cl|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.343197187405204|-0.2737273617755235|0|0|False|1|1
42846|3,7-dichlorodibenzofuran|Clc1ccc2c(c1)oc1cc(Cl)ccc12|15|237.085|4.892800000000001|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815059|0.1985149580615413|1.854633297694793|-0.3740469178717933|1|0|False|1|1
42850|2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide|Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O|19|281.739|2.19074|46.61|3|0|0.4285714285714285|3|2|1|19|2|0.630195646225249|0.3150883219413027|3.2441830795326334|-0.3491322203597788|1|0|False|1|1
42854|2-(2,3-dimethylphenyl)sulfanylbenzoic acid|Cc1cccc(Sc2ccccc2C(=O)O)c1C|18|258.342|4.152840000000003|37.3|2|1|0.1333333333333333|3|2|2|18|0|0.898090850813419|0.4041861161506527|1.951884964453452|-0.7215104321524222|1|0|False|1|1
42855|2-[3-(trifluoromethyl)phenyl]sulfinylbenzoic acid|O=C(O)c1ccccc1S(=O)c1cccc(C(F)(F)F)c1|21|314.28399999999993|3.5703000000000014|54.37|2|1|0.0714285714285714|3|2|2|21|2|0.9420410922942768|0.4711912615477267|2.7909013472219737|-0.7188660454173237|1|0|False|1|1
42856|2-(benzenesulfonyl)benzoic acid|O=C(O)c1ccccc1S(=O)(=O)c1ccccc1|18|262.28599999999994|2.2176|71.44|3|1|0.0|3|2|2|18|0|0.9201746996997964|0.5630250827534801|1.6536554259919145|-1.0626993414450443|1|0|False|1|1
42857|2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid|O=C(O)c1ccccc1S(=O)(=O)c1cccc(C(F)(F)F)c1|22|330.283|3.236400000000001|71.44|3|1|0.0714285714285714|3|2|2|22|0|0.9377023230531496|0.6111807318885646|1.973807059924697|-1.4365096899300362|1|0|False|1|1
42858|2-(2,3-dimethylphenyl)sulfonylbenzoic acid|Cc1cccc(S(=O)(=O)c2ccccc2C(=O)O)c1C|20|290.34000000000003|2.8344400000000007|71.44|3|1|0.1333333333333333|3|2|2|20|0|0.94315075102264|0.5844455971552658|1.94574143641708|-0.80327069007968|1|0|False|1|1
42859|5-bromo-3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene|Brc1cnc2c3nccn3ccn12|13|237.06000000000003|1.7444999999999993|34.6|4|0|0.0|0|3|3|13|0|0.5964457070477608|0.4114535723005409|3.255220316810446|-1.3378996930841611|1|0|False|1|1
42860|5,10-dibromo-3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene|Brc1cnc2c3ncc(Br)n3ccn12|14|315.956|2.507000000000001|34.6|4|0|0.0|0|3|3|14|0|0.6386421958944085|0.4523729126205909|3.4554498164613685|-0.7432851107551499|1|0|False|1|1
42862|2-[1-(4-cyclohexylphenyl)cyclopropanecarbonyl]oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)C1(c2ccc(C3CCCCC3)cc2)CC1|23|316.4650000000001|2.4536000000000007|30.74|2|1|0.65|6|3|1|23|0|0.8174015375147471|0.3130672623036094|3.1184753942756096|-0.0129368436233738|1|0|False|1|1
42864|2-[3-chloro-4-(2-methylpropyl)phenyl]acetic acid|CC(C)Cc1ccc(CC(=O)O)cc1Cl|15|226.703|3.1656000000000013|37.3|1|1|0.4166666666666667|4|1|1|15|0|0.8564702623865869|0.2423051376295253|1.85595504188084|-0.3400906307090533|1|0|False|1|1
42867|1,3-bis[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylindolizine|Fc1ccc(N2CCN(Cc3c(-c4ccccc4)c(CN4CCN(c5ccc(F)cc5)CC4)n4ccccc34)CC2)cc1|43|577.7230000000002|6.528900000000007|17.37|5|0|0.2777777777777778|7|7|5|43|0|0.2188284948197662|0.417904047270619|2.631464588997084|-1.0107110173064209|0|1|False|1|1
42868|1,3-bis[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-phenylindolizine|Clc1ccccc1N1CCN(Cc2c(-c3ccccc3)c(CN3CCN(c4ccccc4Cl)CC3)n3ccccc23)CC1|43|610.633|7.557500000000008|17.37|5|0|0.2777777777777778|7|7|5|43|0|0.189252049987037|0.4006823459859557|2.66572673315214|-0.9394769983790956|0|1|False|1|1
42869|1,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-phenylindolizine|Clc1cccc(N2CCN(Cc3c(-c4ccccc4)c(CN4CCN(c5cccc(Cl)c5)CC4)n4ccccc34)CC2)c1|43|610.6330000000003|7.557500000000008|17.37|5|0|0.2777777777777778|7|7|5|43|0|0.189252049987037|0.4006823459859557|2.676585606562196|-1.0054189370921187|0|1|False|1|1
42870|1,3-bis[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-phenylindolizine|Clc1ccc(N2CCN(Cc3c(-c4ccccc4)c(CN4CCN(c5ccc(Cl)cc5)CC4)n4ccccc34)CC2)cc1|43|610.6330000000003|7.557500000000008|17.37|5|0|0.2777777777777778|7|7|5|43|0|0.189252049987037|0.4006823459859557|2.6258345465985364|-0.958458537711328|0|1|False|1|1
42871|7-methyl-2-phenyl-1,3-bis[(4-phenylpiperazin-1-yl)methyl]indolizine|Cc1ccn2c(CN3CCN(c4ccccc4)CC3)c(-c3ccccc3)c(CN3CCN(c4ccccc4)CC3)c2c1|42|555.7700000000001|6.559120000000008|17.37|5|0|0.2972972972972973|7|7|5|42|0|0.2262246429466471|0.4236229426954876|2.60698833539664|-0.8343914323210312|0|1|False|1|1
42872|2-phenyl-1,3-bis[(4-phenylpiperazin-1-yl)methyl]indolizine|c1ccc(-c2c(CN3CCN(c4ccccc4)CC3)c3ccccn3c2CN2CCN(c3ccccc3)CC2)cc1|41|541.7430000000003|6.250700000000006|17.37|5|0|0.2777777777777778|7|7|5|41|0|0.2421998496049877|0.4275782709188697|2.480596740236253|-0.8463879835818565|0|1|False|1|1
42873|1-methyl-2-phenyl-3-[(4-phenylpiperazin-1-yl)methyl]indolizine|Cc1c(-c2ccccc2)c(CN2CCN(c3ccccc3)CC2)n2ccccc12|29|381.5230000000001|5.236920000000004|10.89|3|0|0.2307692307692307|4|5|4|29|0|0.4788689195188045|0.3649159851869709|2.2285751183011886|-1.1139471715629967|0|0|False|1|1
42874|2-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]propanoic acid|CC(C(=O)O)c1cccc2nc(-c3ccc(Cl)cc3)oc12|21|301.72900000000004|4.336300000000002|63.33|3|1|0.125|3|3|3|21|2|0.7814855895675996|0.6461519512970494|2.5984864566709547|-0.8572167796545094|1|0|False|1|1
42875|N,N'-di(acridin-9-yl)hexane-1,6-diamine|c1ccc2c(NCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1|36|470.6200000000002|8.173800000000005|49.84|4|2|0.1875|9|6|6|36|0|0.1652135673895956|0.4295430055588616|2.0366298256973145|-0.2607665393939694|0|1|True|1|1
42876|N,N'-di(acridin-9-yl)ethane-1,2-diamine|c1ccc2c(NCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1|32|414.51200000000017|6.613400000000005|49.84|4|2|0.0714285714285714|5|6|6|32|0|0.2460164953467848|0.4997656470518429|1.9082855081672687|-0.3562433536123093|0|1|True|1|1
42877|N,N'-di(acridin-9-yl)propane-1,3-diamine|c1ccc2c(NCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1|33|428.53900000000016|7.003500000000005|49.84|4|2|0.1034482758620689|6|6|6|33|0|0.2213838278196729|0.5054418217704937|1.9836010497286445|-0.3228950162505424|0|1|True|1|1
42878|3-methyl-2-phenyl-1-[(4-phenylpiperazin-1-yl)methyl]indolizine|Cc1c(-c2ccccc2)c(CN2CCN(c3ccccc3)CC2)c2ccccn12|29|381.5230000000001|5.236920000000005|10.89|3|0|0.2307692307692307|4|5|4|29|0|0.4788689195188045|0.3649159851869709|2.194780842809241|-1.173513995664376|0|0|False|1|1
42879|(3S,5R,6R,7S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol|OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45|23|302.32900000000006|3.431800000000002|52.99|3|2|0.2|0|6|4|23|8|0.3863599349517377|0.4623291254706248|3.720482626279504|1.4186606345381996|1|0|False|1|1
42883|N-(4-chlorophenyl)-2-phenyl-N-(1-propan-2-ylpiperidin-1-ium-4-yl)acetamide;chloride|CC(C)[NH+]1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1|26|371.9320000000001|3.371400000000004|24.75|1|1|0.4090909090909091|5|3|2|26|0|0.8558670797093673|0.3692709118615476|3.114033023767196|-0.9320741081920116|1|0|False|1|1
42884|N-(4-chlorophenyl)-2-phenyl-N-(1-propan-2-ylpiperidin-4-yl)acetamide|CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1|26|370.9240000000001|4.788500000000004|23.55|2|0|0.4090909090909091|5|3|2|26|0|0.7550844098925956|0.3679715541675855|2.0903513189854888|-1.5027126870043197|1|0|False|1|1
42887|3-chloro-1-(4-phenylphenyl)prop-2-en-1-one|O=C(C=CCl)c1ccc(-c2ccccc2)cc1|17|242.705|4.288800000000003|17.07|1|0|0.0|3|2|2|17|0|0.5797342023079958|0.2325551519572248|1.813000961746365|-0.2358360336167647|1|0|False|1|1
42893|2-(9-ethyl-1-methyl-3,4-dihydro-2H-carbazol-1-yl)ethyl-dimethylazanium;chloride|CCn1c2c(c3ccccc31)CCCC2(C)CC[NH+](C)C|21|285.4549999999999|2.7898000000000014|9.37|1|1|0.5789473684210527|4|3|2|21|2|0.8846740230184921|0.2638965532409922|3.9602463002172383|0.396658843710343|1|0|False|1|1
42894|2-(9-ethyl-1-methyl-3,4-dihydro-2H-carbazol-1-yl)-N,N-dimethylethanamine|CCn1c2c(c3ccccc31)CCCC2(C)CCN(C)C|21|284.44699999999995|4.206900000000004|8.17|2|0|0.5789473684210527|4|3|2|21|2|0.816361475581728|0.2544931397142117|3.1455808504128058|0.1366670741389143|1|0|False|1|1
42895|2-(1,9-diethyl-3,4-dihydro-2H-carbazol-1-yl)ethyl-dimethylazanium;bromide|CCn1c2c(c3ccccc31)CCCC2(CC)CC[NH+](C)C|22|299.4819999999999|3.179900000000001|9.37|1|1|0.6|5|3|2|22|2|0.8684302267738002|0.2753827087928188|3.995097147709093|0.2654546004299182|1|0|False|1|1
42896|2-(1,9-diethyl-3,4-dihydro-2H-carbazol-1-yl)-N,N-dimethylethanamine|CCn1c2c(c3ccccc31)CCCC2(CC)CCN(C)C|22|298.47399999999993|4.597000000000004|8.17|2|0|0.6|5|3|2|22|2|0.7831080571661314|0.2648916434081986|3.1936192320763386|0.0172806385662818|1|0|False|1|1
42898|2-(1,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)-N,N-dimethylethanamine|CN(C)CCC1(C)CCCc2c1n(C)c1ccccc21|20|270.42|3.724000000000003|8.17|2|0|0.5555555555555556|3|3|2|20|2|0.8249105004061975|0.2374667817641967|3.1653504597173896|0.4785491959674101|1|0|False|1|1
42899|dimethyl-[2-(1-methyl-9-propyl-3,4-dihydro-2H-carbazol-1-yl)ethyl]azanium;chloride|CCCn1c2c(c3ccccc31)CCCC2(C)CC[NH+](C)C|22|299.4819999999999|3.179900000000001|9.37|1|1|0.6|5|3|2|22|2|0.8684302267738002|0.2753827087928188|3.908643549694205|0.3067850811147819|1|0|False|1|1
42900|N,N-dimethyl-2-(1-methyl-9-propyl-3,4-dihydro-2H-carbazol-1-yl)ethanamine|CCCn1c2c(c3ccccc31)CCCC2(C)CCN(C)C|22|298.47399999999993|4.597000000000004|8.17|2|0|0.6|5|3|2|22|2|0.7831080571661314|0.2648916434081986|3.1333973958480508|0.0586111192511454|1|0|False|1|1
42901|2-(9-ethyl-1-methyl-3,4-dihydro-2H-carbazol-1-yl)ethyl-methylazanium;chloride|CCn1c2c(c3ccccc31)CCCC2(C)CC[NH2+]C|20|271.42799999999994|2.8385000000000007|21.54|1|1|0.5555555555555556|4|3|2|20|2|0.8830033499101764|0.3149675001881132|3.868028582909988|0.3261586201646101|1|0|False|1|1
42902|2-(9-ethyl-1-methyl-3,4-dihydro-2H-carbazol-1-yl)-N-methylethanamine|CCn1c2c(c3ccccc31)CCCC2(C)CCNC|20|270.4199999999999|3.864700000000002|16.96|2|1|0.5555555555555556|4|3|2|20|2|0.8922764089509724|0.3604184353973561|3.20394518210027|0.60098560511186|1|0|False|1|1
42903|dimethyl-[2-(9-methyl-1,2,3,4-tetrahydrocarbazol-1-yl)ethyl]azanium;chloride|Cn1c2c(c3ccccc31)CCCC2CC[NH+](C)C|19|257.4009999999999|2.1328|9.37|1|1|0.5294117647058824|3|3|2|19|2|0.8627115836722805|0.2409610579274321|3.820116117007979|0.2555322330744842|1|0|False|1|1
42904|N,N-dimethyl-2-(9-methyl-1,2,3,4-tetrahydrocarbazol-1-yl)ethanamine|CN(C)CCC1CCCc2c1n(C)c1ccccc21|19|256.39300000000003|3.5499000000000027|8.17|2|0|0.5294117647058824|3|3|2|19|2|0.815069201695379|0.2337172154408618|2.8738263734182343|-0.1513977020588842|1|0|False|1|1
42905|2-(dimethylamino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide|Cc1c(NC(=O)CN(C)C)c(=O)n(-c2ccccc2)n1C|21|288.35100000000006|0.9845199999999994|59.27|5|1|0.3333333333333333|4|2|2|21|0|0.9122952943954036|0.7014778612171779|2.093635523266176|-1.850386484607229|1|0|False|1|1
42917|3-(3,4-dimethoxyphenyl)-3-phenylpropanehydrazide|COc1ccc(C(CC(=O)NN)c2ccccc2)cc1OC|22|300.35800000000006|2.2157|73.58|4|2|0.2352941176470588|6|2|2|22|2|0.4872027510930564|0.7531431812912174|2.358122209743833|-0.5411172874817273|1|0|False|1|1
42921|1-(4-chlorophenyl)sulfanyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene|CCCSP(=O)(OCC)Oc1ccc(Sc2ccc(Cl)cc2)cc1|24|402.9050000000001|7.157800000000005|35.53|5|0|0.2941176470588235|9|2|2|24|2|0.4156295084596015|0.5225248794449628|2.964691983506661|-0.5925096263965749|0|0|False|1|1
42923|5-methyl-2-(2-naphthalen-2-yloxyethyl)-4H-pyrazol-3-one|CC1=NN(CCOc2ccc3ccccc3c2)C(=O)C1|20|268.31600000000003|2.8268000000000004|41.9|3|0|0.25|4|3|2|20|0|0.8552799432431768|0.4532416962692844|2.2652762728450178|-0.8429106089754148|1|0|False|1|1
42925|7,12-dimethylbenzo[a]anthracen-5-ol|Cc1c2ccccc2c(C)c2c1cc(O)c1ccccc12|21|272.347|5.468640000000004|20.23|1|1|0.1|0|4|4|21|0|0.3322898394796794|0.2391440687190667|2.0916736204321698|0.5539084877632048|0|0|False|1|1
42947|3,3-dimethyl-6-[[3-(4-methylphenoxy)-3-oxo-2-thiophen-3-ylpropanoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1ccc(OC(=O)C(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccsc2)cc1|32|474.5600000000002|2.37742|113.01|7|2|0.3636363636363636|6|4|2|32|8|0.286029902108576|0.696846020982995|3.860381398749305|-0.1781782012105437|1|0|False|1|1
42954|1,3-dichlorophenanthrene|Clc1cc(Cl)c2ccc3ccccc3c2c1|16|247.124|5.299800000000003|0.0|0|0|0.0|0|3|3|16|0|0.472631451956697|0.2625657422086065|1.6918561676560238|-0.7613162188452748|0|0|False|1|1
42959|(4-acetyl-5-methyl-2-phenyl-1H-pyrrol-3-yl)azanium;chloride|CC(=O)c1c(C)[nH]c(-c2ccccc2)c1[NH3+]|16|215.276|2.06612|60.5|1|2|0.1538461538461538|2|2|2|16|0|0.7400315625676653|0.3344113145576288|2.755564908914767|-0.4438402994048937|1|0|False|1|1
42960|1-(4-amino-2-methyl-5-phenyl-1H-pyrrol-3-yl)ethanone|CC(=O)c1c(C)[nH]c(-c2ccccc2)c1N|16|214.268|2.77492|58.88|2|2|0.1538461538461538|2|2|2|16|0|0.755014167456045|0.4018351819932298|2.1070299438798|-0.4239992239914374|1|0|False|1|1
42962|N-phenyl-2-phenyliminoacetamide|O=C(C=Nc1ccccc1)Nc1ccccc1|17|224.263|3.0276000000000005|41.46|2|1|0.0|3|2|2|17|0|0.7997842739592361|0.3986290891868816|1.8966065818405564|-1.2033315546198238|1|0|False|1|1
42963|2-[carboxymethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]acetic acid|Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O|21|294.307|0.7131399999999998|106.94|4|3|0.3571428571428571|7|1|1|21|0|0.6835518746110025|0.4470475676807958|2.0411908731794224|-1.0783938950787049|1|0|False|1|1
42964|4-bromo-1-methyl-5-nitroimidazole|Cn1cnc(Br)c1[N+](=O)[O-]|10|205.999|1.0907999999999998|60.96|4|0|0.25|1|1|1|10|0|0.5098696140173563|0.3031121432508384|3.246401911054212|-1.46028450023918|1|0|False|1|1
42975|[2-[[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]amino]-2-oxoethyl]-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl|29|437.3470000000001|2.2752000000000008|83.09|3|2|0.2857142857142857|8|2|2|29|0|0.6220591037256263|0.6987948867268521|2.9802185729331043|-1.368511850806838|1|0|False|1|1
42976|N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]-2-(propan-2-ylamino)acetamide|CC(C)NCC(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl|29|436.33900000000017|3.3014000000000028|78.51|4|2|0.2857142857142857|8|2|2|29|0|0.6229311159939142|0.8208128877596856|2.3410713480061336|-1.5909017318912313|1|0|False|1|1
42980|N-(2-ethyl-1,3-dioxoinden-2-yl)-N-methylacetamide|CCC1(N(C)C(C)=O)C(=O)c2ccccc2C1=O|18|245.278|1.6927|54.45|3|0|0.3571428571428571|2|2|1|18|0|0.7449755818439663|0.2890608330183362|2.684627925991915|-0.0215311347251555|1|0|True|1|1
42987|2-[[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrochromen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride|CN(C)CCOc1ccc2c(c1)OC(C)(C)CC2c1cccc(C(F)(F)F)c1|28|393.449|5.338800000000005|21.700000000000003|3|0|0.4545454545454545|5|3|2|28|2|0.6845621821445946|0.4508311299696838|2.965720405791812|-0.2717928312384606|0|0|False|1|1
42988|2-[[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrochromen-7-yl]oxy]-N,N-dimethylethanamine|CN(C)CCOc1ccc2c(c1)OC(C)(C)CC2c1cccc(C(F)(F)F)c1|28|393.449|5.338800000000005|21.700000000000003|3|0|0.4545454545454545|5|3|2|28|2|0.6845621821445946|0.4508311299696838|2.965720405791812|-0.2717928312384606|0|0|False|1|1
42989|2-[[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride|CN(C)CCOc1ccc2c(c1)OC(C)(C)CC2c1ccc(C(F)(F)F)cc1|28|393.449|5.338800000000005|21.700000000000003|3|0|0.4545454545454545|5|3|2|28|2|0.6845621821445946|0.4508311299696838|2.931689436760843|-0.1496800720865678|0|0|False|1|1
42990|2-[[2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-7-yl]oxy]-N,N-dimethylethanamine|CN(C)CCOc1ccc2c(c1)OC(C)(C)CC2c1ccc(C(F)(F)F)cc1|28|393.449|5.338800000000005|21.700000000000003|3|0|0.4545454545454545|5|3|2|28|2|0.6845621821445946|0.4508311299696838|2.931689436760843|-0.1496800720865678|0|0|False|1|1
42991|N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl-methylamino]sulfanyl-N-methylmethanimidamide|Cc1ccc(N=CN(C)SN(C)C=Nc2ccc(C)cc2C)c(C)c1|25|354.5230000000002|5.366880000000005|31.2|3|0|0.3|6|2|2|25|0|0.3970442676302381|0.4782882161478602|3.284353577313766|-0.6126381845572759|0|0|False|1|1
42992|1-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;chloride|COc1cc2cc[nH+]c(Cc3cccc(OC)c3OC)c2cc1OC|25|340.3990000000001|3.279100000000001|51.06|4|0|0.25|6|3|3|25|0|0.6909295083043976|0.6804916464980378|2.997321875396578|0.125607187259068|1|0|False|1|1
42993|1-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline|COc1cc2ccnc(Cc3cccc(OC)c3OC)c2cc1OC|25|339.39100000000013|3.860000000000003|49.81|5|0|0.25|6|3|3|25|0|0.682418454939548|0.7022086737811208|2.156528809307737|0.056070437116348|1|0|False|1|1
42995|(N,N'-diphenylcarbamimidoyl)-phenylazanium;chloride|c1ccc(N=C(Nc2ccccc2)[NH2+]c2ccccc2)cc1|22|288.374|3.681300000000001|41.0|1|2|0.0|3|3|3|22|0|0.4306694826125983|0.3970728258517874|2.7987800005434007|-0.7029202273924591|1|0|False|1|1
42998|3-amino-4-(butylamino)chromen-2-one|CCCCNc1c(N)c(=O)oc2ccccc12|17|232.283|2.587200000000001|68.25999999999999|4|2|0.3076923076923077|4|2|2|17|0|0.6276619348325966|0.6768863206323451|2.233376197225171|-0.4231048154878647|1|0|False|1|1
42999|3-amino-4-(benzylamino)chromen-2-one|Nc1c(NCc2ccccc2)c2ccccc2oc1=O|20|266.3|2.987300000000001|68.25999999999999|4|2|0.0625|3|3|3|20|0|0.7150079475663349|0.7348415699335625|2.01911075560364|-0.517153437098645|1|0|False|1|1
43000|3-amino-4-anilinochromen-2-one|Nc1c(Nc2ccccc2)c2ccccc2oc1=O|19|252.273|3.118800000000001|68.25999999999999|4|2|0.0|2|3|3|19|0|0.6874554592177032|0.6707359149577476|2.0118648875804617|-0.4836769950120474|1|0|False|1|1
43001|3-amino-4-pyrrolidin-1-ylchromen-2-one|Nc1c(N2CCCC2)c2ccccc2oc1=O|17|230.267|1.9754|59.47|4|1|0.3076923076923077|1|3|2|17|0|0.7608325073390917|0.5303103492404013|2.258657790631764|-0.4546790846908236|1|0|False|1|1
43002|3-amino-4-morpholin-4-ylchromen-2-one|Nc1c(N2CCOCC2)c2ccccc2oc1=O|18|246.266|1.2118|68.69999999999999|5|1|0.3076923076923077|1|3|2|18|0|0.7659002143237861|0.5626787730862703|2.329995307648719|-0.7268305291152167|1|0|False|1|1
43003|3-amino-4-(4-methylpiperazin-1-yl)chromen-2-one|CN1CCN(c2c(N)c(=O)oc3ccccc23)CC1|19|259.309|1.1269999999999991|62.71|5|1|0.3571428571428571|1|3|2|19|0|0.7777339727399728|0.5631718852499067|2.308579712755286|-0.5625950445009843|1|0|False|1|1
43004|1,2,3-trichloro-4-(2,4,6-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.198339464453454|-0.5287780893443943|0|0|False|1|1
43005|triethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium|CC[N+](CC)(CC)CC(=O)Nc1c(C)cc(C)cc1C|20|277.432|3.4268600000000022|29.1|1|1|0.5882352941176471|6|1|1|20|0|0.7930901113448215|0.2492634576220665|2.5995433715888243|-0.7609564421017899|1|0|False|1|1
43006|2-(5-nitrobenzimidazol-1-yl)ethanamine|NCCn1cnc2cc([N+](=O)[O-])ccc21|15|206.205|0.9031999999999998|86.98|5|1|0.2222222222222222|3|2|2|15|0|0.5966796177310013|0.621176316267706|2.302043008913806|-1.9976922003951667|1|0|False|1|1
43007|2-(6-nitrobenzimidazol-1-yl)ethanamine|NCCn1cnc2ccc([N+](=O)[O-])cc21|15|206.205|0.9031999999999996|86.98|5|1|0.2222222222222222|3|2|2|15|0|0.5966796177310013|0.621176316267706|2.303384767155565|-1.9909297721931667|1|0|False|1|1
43008|6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide|C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC|23|315.3770000000001|1.3466999999999996|83.14|5|2|0.4375|6|3|2|23|2|0.7862485122999675|0.7800279413265295|3.066758228508577|-1.0894572876653306|1|0|False|1|1
43018|dimethyl-[3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropyl]azanium;chloride|Cn1c(=O)oc2cc(C(=O)CC[NH+](C)C)ccc21|18|249.29|-0.1511999999999997|56.65|4|1|0.3846153846153846|4|2|2|18|0|0.7666258453313989|0.6262820589102277|3.385527827875745|-0.7577963383452109|1|0|False|1|1
43019|6-[3-(dimethylamino)propanoyl]-3-methyl-1,3-benzoxazol-2-one|CN(C)CCC(=O)c1ccc2c(c1)oc(=O)n2C|18|248.282|1.2658999999999998|55.45|5|0|0.3846153846153846|4|2|2|18|0|0.7644448206184639|0.5590006260348397|2.309698628503689|-1.1543100654044889|1|0|False|1|1
43020|3-methyl-6-(3-piperidin-1-ium-1-ylpropanoyl)-1,3-benzoxazol-2-one;chloride|Cn1c(=O)oc2cc(C(=O)CC[NH+]3CCCCC3)ccc21|21|289.3549999999999|0.7730999999999999|56.65|4|1|0.5|4|3|2|21|0|0.8460711993597887|0.6681863834098293|3.680651312739861|-0.7068217604118521|1|0|False|1|1
43021|3-methyl-6-(3-piperidin-1-ylpropanoyl)-1,3-benzoxazol-2-one|Cn1c(=O)oc2cc(C(=O)CCN3CCCCC3)ccc21|21|288.3469999999999|2.1902|55.45|5|0|0.5|4|3|2|21|0|0.8092714873087185|0.593384264256653|2.219625928124477|-1.2906229357279957|1|0|False|1|1
43022|3-methyl-6-(3-morpholin-4-ium-4-ylpropanoyl)-1,3-benzoxazol-2-one;chloride|Cn1c(=O)oc2cc(C(=O)CC[NH+]3CCOCC3)ccc21|21|291.32699999999994|-0.3805999999999985|65.88|5|1|0.4666666666666667|4|3|2|21|0|0.7799536878013109|0.6935893116420505|3.7356136204321686|-0.8721784981167521|1|0|False|1|1
43023|3-methyl-6-(3-morpholin-4-ylpropanoyl)-1,3-benzoxazol-2-one|Cn1c(=O)oc2cc(C(=O)CCN3CCOCC3)ccc21|21|290.3189999999999|1.0364999999999998|64.68|6|0|0.4666666666666667|4|3|2|21|0|0.7871369662602719|0.5597420570726601|2.2951959281244765|-1.5291296905013716|1|0|False|1|1
43024|3-methyl-6-[3-(4-methylpiperazin-1-yl)propanoyl]-1,3-benzoxazol-2-one;dihydrochloride|CN1CCN(CCC(=O)c2ccc3c(c2)oc(=O)n3C)CC1|22|303.3620000000001|0.9516999999999995|58.69|6|0|0.5|4|3|2|22|0|0.7872446529027365|0.5574678422800469|2.289790106566409|-1.3392426019666277|1|0|False|1|1
43025|3-methyl-6-[3-(4-methylpiperazin-1-yl)propanoyl]-1,3-benzoxazol-2-one|CN1CCN(CCC(=O)c2ccc3c(c2)oc(=O)n3C)CC1|22|303.3620000000001|0.9516999999999995|58.69|6|0|0.5|4|3|2|22|0|0.7872446529027365|0.5574678422800469|2.289790106566409|-1.3392426019666277|1|0|False|1|1
43028|1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;chloride|COc1cc(Br)c(CC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1OC|26|421.3110000000002|2.152|50.890000000000015|4|1|0.35|6|3|2|26|0|0.7770793174632881|0.7764847715702178|3.1265373925195084|0.125356459473923|1|0|False|1|1
43029|1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1cc(Br)c(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC|26|420.30300000000017|4.071400000000003|49.28|5|0|0.35|6|3|2|26|0|0.7072065238831532|0.6787815549102253|2.523825695996853|0.2419748697397307|1|0|False|1|1
43032|8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;hydrochloride|Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2|23|325.77400000000006|4.324220000000002|30.18|3|0|0.1111111111111111|1|4|3|23|0|0.6548850850710068|0.4014753383155967|2.568949563183624|-0.6037264823898826|1|0|False|1|1
43033|1-[4-[bis(2-hydroxyethyl)amino]phenyl]butan-1-one|CCCC(=O)c1ccc(N(CCO)CCO)cc1|18|251.326|1.4604|60.77000000000001|4|2|0.5|8|1|1|18|0|0.686692558879124|0.4717875321913206|2.093445272145763|-0.6357477581407109|1|0|False|1|1
43036|2-[4-(2-methylpropyl)phenyl]-N-phenylpropanamide|CC(C)Cc1ccc(C(C)C(=O)Nc2ccccc2)cc1|21|281.399|4.627300000000004|29.1|1|1|0.3157894736842105|5|2|2|21|2|0.850423005414857|0.3516291850514091|2.1105127930464445|-0.8641768957649949|1|0|False|1|1
43037|7-methoxy-2-methyl-2H-chromene-3-carbonitrile|COc1ccc2c(c1)OC(C)C(C#N)=C2|15|201.225|2.3830800000000005|42.25|3|0|0.25|1|2|1|15|2|0.7001257405115704|0.2440428019640052|3.213313112800199|0.0973706672873133|1|0|False|1|1
43038|2-(1,3-benzodioxol-5-yl)-6-methoxy-3-nitro-2H-chromene|COc1ccc2c(c1)C=C([N+](=O)[O-])C(c1ccc3c(c1)OCO3)O2|24|327.2920000000001|3.175200000000001|80.06000000000002|6|0|0.1764705882352941|3|4|2|24|2|0.6361242623593001|0.5758855117027812|3.0584168113642267|0.0713083521098791|1|0|False|1|1
43047|5-amino-N-cyclohexyl-2-prop-2-enoxybenzamide|C=CCOc1ccc(N)cc1C(=O)NC1CCCCC1|20|274.36400000000003|2.896100000000001|64.35|3|2|0.4375|5|2|1|20|0|0.640705803920652|0.4407411935135319|2.068475309561478|-0.8647902571350798|1|0|False|1|1
43050|2-chloro-3-ethoxynaphthalene-1,4-dione|CCOC1=C(Cl)C(=O)c2ccccc2C1=O|16|236.654|2.5525|43.370000000000005|3|0|0.1666666666666666|2|2|1|16|0|0.7926882443882662|0.2739801270328977|2.239078195628053|0.092740220120825|1|0|True|1|1
43052|2,5-bis(3-methylphenyl)-1,3,4-oxadiazole|Cc1cccc(-c2nnc(-c3cccc(C)c3)o2)c1|19|250.301|4.0204400000000025|38.92|3|0|0.125|2|3|3|19|0|0.6891414973221416|0.4236699887901047|1.7986391533147277|-1.0041395748040474|1|0|False|1|1
43058|N-[[benzyl(nitroso)amino]methyl]acetamide|CC(=O)NCN(Cc1ccccc1)N=O|15|207.23300000000003|1.2635999999999996|61.77|3|1|0.3|5|1|1|15|0|0.4489468829393696|0.393100461201207|2.5233144374852348|-0.7022225935651131|1|0|False|1|1
43059|4-(4-hydroxy-3-sulfophenoxy)-4-oxobutanoic acid;pyridine|O=C(O)CCC(=O)Oc1ccc(O)c(S(=O)(=O)O)c1|19|290.249|0.4090999999999999|138.2|6|3|0.2|5|1|1|19|0|0.402353779384203|0.3937072597339562|2.210889251216825|-0.1330223319360526|1|0|False|1|1
43060|4-(4-hydroxy-3-sulfophenoxy)-4-oxobutanoic acid|O=C(O)CCC(=O)Oc1ccc(O)c(S(=O)(=O)O)c1|19|290.249|0.4090999999999999|138.2|6|3|0.2|5|1|1|19|0|0.402353779384203|0.3937072597339562|2.210889251216825|-0.1330223319360526|1|0|False|1|1
43067|(2R,5S,6S)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O|36|517.5640000000003|-0.2402999999999968|156.43|7|3|0.4782608695652174|6|4|1|36|8|0.3448074018268864|0.3764542242449274|3.945551997727616|0.0272428130778222|0|0|False|1|1
43068|4-[[butyl(methyl)amino]diazenyl]benzamide|CCCCN(C)N=Nc1ccc(C(N)=O)cc1|17|234.303|2.5161000000000007|71.05000000000001|3|1|0.4166666666666667|6|1|1|17|0|0.6064745755341261|0.4229402262823122|2.491189004099148|-1.004248582121135|1|0|True|1|1
43069|4-[[benzyl(methyl)amino]diazenyl]benzamide|CN(Cc1ccccc1)N=Nc1ccc(C(N)=O)cc1|20|268.31999999999994|2.916200000000001|71.05000000000001|3|1|0.1333333333333333|5|2|2|20|0|0.6686316258543702|0.6167752107968005|2.262491503893461|-0.9736264180554648|1|0|True|1|1
43070|4-[[tert-butyl(methyl)amino]diazenyl]benzamide|CN(N=Nc1ccc(C(N)=O)cc1)C(C)(C)C|17|234.303|2.514500000000001|71.05000000000001|3|1|0.4166666666666667|3|1|1|17|0|0.6444049834007188|0.3881980455347277|2.7616973510713247|-1.0412297853020176|1|0|True|1|1
43071|diaminomethylidene-[4-[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenoxy]carbonylphenyl]azanium;methanesulfonate|CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc([NH+]=C(N)N)cc2)cc1|29|399.4270000000001|-0.9347999999999974|138.92|5|3|0.2|7|2|2|29|0|0.2364286383252425|0.641950140530927|2.91904030613661|-0.7090084814650206|1|0|False|1|1
43073|3-(2-morpholin-4-ylethyl)-1-phenyl-5H-2,3-benzodiazepin-4-one|O=C1Cc2ccccc2C(c2ccccc2)=NN1CCN1CCOCC1|26|349.4340000000002|2.1559|45.14|4|0|0.3333333333333333|4|4|2|26|0|0.8496777558331471|0.5792517807392228|2.3340580608922323|-0.9121178239132308|1|0|False|1|1
43075|3-(3-morpholin-4-ylpropyl)-1-phenyl-5H-2,3-benzodiazepin-4-one|O=C1Cc2ccccc2C(c2ccccc2)=NN1CCCN1CCOCC1|27|363.4610000000002|2.546000000000001|45.14|4|0|0.3636363636363636|5|4|2|27|0|0.8201101273546949|0.6041784090431198|2.351457692607253|-0.9061714492730368|1|0|False|1|1
43077|1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one|O=C1Cc2ccccc2C(c2ccccc2)=NN1CCN1CCCC1|25|333.4350000000002|2.919500000000001|35.910000000000004|3|0|0.3333333333333333|4|4|2|25|0|0.8623854169479437|0.466973919789292|2.2649759763013826|-0.7476419514028042|1|0|False|1|1
43079|1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one|Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1|24|329.321|4.738100000000003|22.0|2|0|0.1052631578947368|2|3|3|24|0|0.6655864468931828|0.3287617381436558|2.1864631139785367|-0.6612842347803333|1|0|False|1|1
43081|1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepan-1-ium;chloride|CC(OCC[NH+]1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1|25|358.933|4.079000000000002|13.670000000000002|1|1|0.4545454545454545|6|3|2|25|2|0.8210405620344048|0.3248453858430963|3.756169691711386|-0.3624754058834001|1|0|False|1|1
43082|1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane|CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1|25|357.92500000000007|5.496100000000006|12.47|2|0|0.4545454545454545|6|3|2|25|2|0.6767370047629799|0.3195110384340918|2.559131757043314|-0.84502034254156|0|0|False|1|1
43083|4-amino-N-[2-[4-(4-methylpyridin-2-yl)piperazin-1-yl]ethyl]benzamide|Cc1ccnc(N2CCN(CCNC(=O)c3ccc(N)cc3)CC2)c1|25|339.4430000000001|1.52422|74.49000000000001|5|2|0.3684210526315789|5|3|2|25|0|0.8082046752948874|0.7968711340658967|2.0195185438689496|-1.89980888640986|1|0|False|1|1
43088|2-[1-(2-chloropyridine-3-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1cccnc1Cl|25|358.78100000000006|3.3223200000000013|81.42|5|1|0.1666666666666666|4|3|3|25|0|0.7233643362664225|0.8769797745854837|2.3331789953739666|-0.8714075474942|1|0|False|1|1
43089|2-[1-(6-chloropyridine-3-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)nc1|25|358.781|3.3223200000000013|81.42|5|1|0.1666666666666666|4|3|3|25|0|0.7233643362664225|0.8769797745854837|2.3178157846716267|-0.9221296514803202|1|0|False|1|1
43090|2-[1-(4-chloropyridine-2-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1cc(Cl)ccn1|25|358.781|3.3223200000000013|81.42|5|1|0.1666666666666666|4|3|3|25|0|0.7732709657617161|0.8769797745854837|2.406641871628148|-0.7964379846033599|1|0|False|1|1
43091|8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;hydrochloride|CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12|21|290.363|2.0436999999999994|85.35|4|4|0.4375|5|2|2|21|4|0.6786748472348152|0.5169251262031724|3.3908916735257923|0.4960208169919668|1|0|False|1|1
43094|1-(2-methyl-2,3-dihydroindol-1-yl)-2-piperidin-1-ium-1-ylethanone;chloride|CC1Cc2ccccc2N1C(=O)C[NH+]1CCCCC1|19|259.37299999999993|1.033|24.750000000000004|1|1|0.5625|2|3|1|19|2|0.8429505586328423|0.1937114951023688|3.9735212452131066|-0.7241285937774157|1|0|False|1|1
43095|1-(2-methyl-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone|CC1Cc2ccccc2N1C(=O)CN1CCCCC1|19|258.3649999999999|2.450100000000001|23.550000000000004|2|0|0.5625|2|3|1|19|2|0.8132472822021735|0.1971364052057271|2.385198727730589|-1.511886233346679|1|0|False|1|1
43096|1-(2,3-dihydroindol-1-yl)-2-piperidin-1-ium-1-ylethanone;chloride|O=C(C[NH+]1CCCCC1)N1CCc2ccccc21|18|245.346|0.6445000000000003|24.75|1|1|0.5333333333333333|2|3|1|18|0|0.8126010519063619|0.1891358337260295|3.4846441632923506|-0.8273920530148389|1|0|False|1|1
43098|1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylpiperidin-1-yl)ethanone|CC1CCCCN1CC(=O)N1c2ccccc2CC1C|20|272.39200000000005|2.8386000000000013|23.550000000000004|2|0|0.5882352941176471|2|3|1|20|4|0.8262734546206467|0.2009610615247068|2.830366277634857|-1.3598827259492652|1|0|False|1|1
43099|[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-dipropylazanium;chloride|CCC[NH+](CCC)CC(=O)N1CCc2ccccc21|19|261.389|1.2806000000000002|24.75|1|1|0.5625|6|2|1|19|0|0.8196232869999689|0.2296528526058611|3.430343815319389|-0.7660726798103579|1|0|False|1|1
43100|1-(2,3-dihydroindol-1-yl)-2-(dipropylamino)ethanone|CCCN(CCC)CC(=O)N1CCc2ccccc21|19|260.381|2.697700000000001|23.550000000000004|2|0|0.5625|6|2|1|19|0|0.7848893911482622|0.2331042662563482|2.077246379421954|-1.6172058489508845|1|0|False|1|1
43101|[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-di(propan-2-yl)azanium;chloride|CC(C)[NH+](CC(=O)N1CCc2ccccc21)C(C)C|19|261.389|1.2774000000000003|24.75|1|1|0.5625|4|2|1|19|0|0.8674292608920148|0.2221974665804713|3.1826752748854643|-0.7777569299357|1|0|False|1|1
43102|1-(2,3-dihydroindol-1-yl)-2-[di(propan-2-yl)amino]ethanone|CC(C)N(CC(=O)N1CCc2ccccc21)C(C)C|19|260.38100000000003|2.694500000000001|23.550000000000004|2|0|0.5625|4|2|1|19|0|0.8307447696845048|0.2255446862651232|2.217182967193157|-1.2664890822568051|1|0|False|1|1
43103|3-[(4-methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine|COc1ccc(OCC2CN(C)CCC2c2ccccc2)cc1|23|311.42499999999995|3.8095000000000026|21.700000000000003|3|0|0.4|5|3|2|23|4|0.8379274465244386|0.4180434115046712|2.666416963779705|-0.0126109122954304|1|0|False|1|1
43112|[2-methyl-2-(4-propan-2-ylphenyl)-1,3-dioxolan-4-yl]methanol|CC(C)c1ccc(C2(C)OCC(CO)O2)cc1|17|236.31099999999995|2.3904000000000005|38.69|3|1|0.5714285714285714|3|2|1|17|4|0.8754311514207591|0.3420062200449331|3.2413058314196634|0.718613903586053|1|0|False|1|1
43113|2-(4-chlorophenyl)-2,4-dimethyl-1,3-dioxolane|CC1COC(C)(c2ccc(Cl)cc2)O1|14|212.676|2.9480000000000013|18.46|2|0|0.4545454545454545|1|2|1|14|4|0.7128108555700481|0.1667434457924575|3.214311198735931|0.2799757400411112|1|0|False|1|1
43117|[4-(4-fluorophenyl)-4-oxobutyl]-propan-2-ylazanium;chloride|CC(C)[NH2+]CCCC(=O)c1ccc(F)cc1|16|224.299|1.7603999999999993|33.68|1|1|0.4615384615384615|6|1|1|16|0|0.579522243670695|0.2395640897282343|2.9409365872364432|-0.7403139196270812|1|0|False|1|1
43118|1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-1-one|CC(C)NCCCC(=O)c1ccc(F)cc1|16|223.291|2.786600000000001|29.1|2|1|0.4615384615384615|6|1|1|16|0|0.5932136900573912|0.2806694687441655|1.7506677061175608|-1.025130737379106|1|0|False|1|1
43119|4-[bis(prop-2-enyl)amino]-1-(4-fluorophenyl)butan-1-one|C=CCN(CC=C)CCCC(=O)c1ccc(F)cc1|19|261.34|3.462600000000003|20.31|2|0|0.3125|9|1|1|19|0|0.5009516905695277|0.1948677981434248|2.268589727269076|-1.2124602613680526|1|0|False|1|1
43120|4-(4,5-dihydro-1H-imidazol-2-ylamino)-1-(4-fluorophenyl)butan-1-one|O=C(CCCNC1=NCCN1)c1ccc(F)cc1|18|249.289|1.3374|53.49|4|2|0.3846153846153846|5|2|1|18|0|0.6113249107666859|0.4701580363574466|2.295268088713808|-0.9160769218130554|1|0|False|1|1
43121|cyclopentyl-[4-(4-fluorophenyl)-4-oxobutyl]azanium;chloride|O=C(CCC[NH2+]C1CCCC1)c1ccc(F)cc1|18|250.337|2.2946|33.68|1|1|0.5333333333333333|6|2|1|18|0|0.6097467662023357|0.248293564515406|3.0985314023232764|-0.6268145436226944|1|0|False|1|1
43122|4-(cyclopentylamino)-1-(4-fluorophenyl)butan-1-one|O=C(CCCNC1CCCC1)c1ccc(F)cc1|18|249.329|3.320800000000002|29.1|2|1|0.5333333333333333|6|2|1|18|0|0.618695781515754|0.289637967776885|1.8030879111990143|-0.8364315135720444|1|0|False|1|1
43123|cyclohexyl-[4-(4-fluorophenyl)-4-oxobutyl]azanium;chloride|O=C(CCC[NH2+]C1CCCCC1)c1ccc(F)cc1|19|264.364|2.6847000000000003|33.68|1|1|0.5625|6|2|1|19|0|0.6218006027958543|0.2532255288545634|3.0423711812867555|-0.6121363824319734|1|0|False|1|1
43124|4-(cyclohexylamino)-1-(4-fluorophenyl)butan-1-one|O=C(CCCNC1CCCCC1)c1ccc(F)cc1|19|263.35599999999994|3.7109000000000014|29.1|2|1|0.5625|6|2|1|19|0|0.6259013174003156|0.2945916208935701|1.817588244223817|-0.8107208802787265|1|0|False|1|1
43125|cyclohexyl-[4-(4-fluorophenyl)-4-oxobutyl]-methylazanium;chloride|C[NH+](CCCC(=O)c1ccc(F)cc1)C1CCCCC1|20|278.391|2.636|21.51|1|1|0.5882352941176471|6|2|1|20|2|0.7937579624016365|0.2317247115831597|3.5666682590233467|-0.5248167971196149|1|0|False|1|1
43126|4-[cyclohexyl(methyl)amino]-1-(4-fluorophenyl)butan-1-one|CN(CCCC(=O)c1ccc(F)cc1)C1CCCCC1|20|277.38300000000004|4.053100000000003|20.31|2|0|0.5882352941176471|6|2|1|20|0|0.7310095708737246|0.2316676386818658|1.9402429208975125|-1.2860535892063152|1|0|False|1|1
43128|1-(4-fluorophenyl)-4-pyrrolidin-1-ylbutan-1-one|O=C(CCCN1CCCC1)c1ccc(F)cc1|17|235.302|2.884400000000001|20.31|2|0|0.5|5|2|1|17|0|0.7313412066506608|0.2182564055238472|1.6577770998939307|-1.4086458837015354|1|0|False|1|1
43129|4-(azepan-1-ium-1-yl)-1-(4-fluorophenyl)butan-1-one;chloride|O=C(CCC[NH+]1CCCCCC1)c1ccc(F)cc1|19|264.364|2.2475|21.51|1|1|0.5625|5|2|1|19|0|0.8093499237694322|0.2252643588626229|3.3422209714965456|-0.6010815836985841|1|0|False|1|1
43130|4-(azepan-1-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCCCCC1)c1ccc(F)cc1|19|263.356|3.6646000000000014|20.31|2|0|0.5625|5|2|1|19|0|0.7555084984523696|0.2259856645424041|1.6992942582098325|-1.2786794475750054|1|0|False|1|1
43131|1-phenyl-4-pyrrolidin-1-ylbutan-1-one|O=C(CCCN1CCCC1)c1ccccc1|16|217.31200000000004|2.745300000000001|20.31|2|0|0.5|5|2|1|16|0|0.7067751965670556|0.2139362620131717|1.5718011758393295|-0.9876714877898188|1|0|False|1|1
43132|1-(4-methylphenyl)-4-pyrrolidin-1-ylbutan-1-one|Cc1ccc(C(=O)CCCN2CCCC2)cc1|17|231.339|3.053720000000002|20.31|2|0|0.5333333333333333|5|2|1|17|0|0.7258839115217728|0.2176303402760307|1.630545388747933|-1.1118018956055236|1|0|False|1|1
43133|1-(4-methylsulfanylphenyl)-4-pyrrolidin-1-ylbutan-1-one|CSc1ccc(C(=O)CCCN2CCCC2)cc1|18|263.4059999999999|3.4672000000000027|20.31|3|0|0.5333333333333333|6|2|1|18|0|0.5788273024814341|0.2790710725315896|1.8737911656368864|-1.3358614850756056|1|0|False|1|1
43134|1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylbutan-1-one|CS(=O)(=O)c1ccc(C(=O)CCCN2CCCC2)cc1|20|295.40399999999994|2.1488000000000005|54.45|4|0|0.5333333333333333|6|2|1|20|0|0.7546302410210346|0.4201159408227127|1.828967169017812|-1.3669933534882952|1|0|False|1|1
43135|1-(4-phenylphenyl)-4-pyrrolidin-1-ylbutan-1-one|O=C(CCCN1CCCC1)c1ccc(-c2ccccc2)cc1|22|293.41|4.412300000000004|20.31|2|0|0.35|6|3|2|22|0|0.73516114596251|0.3330899180453978|1.6443439489027334|-0.8336168451501863|1|0|False|1|1
43136|1-naphthalen-2-yl-4-pyrrolidin-1-ium-1-ylbutan-1-one;chloride|O=C(CCC[NH+]1CCCC1)c1ccc2ccccc2c1|20|268.38|2.4814|21.51|1|1|0.3888888888888889|5|3|2|20|0|0.8266498020194959|0.3204594053369076|3.275861036590916|-0.20225508002303|1|0|False|1|1
43137|1-naphthalen-2-yl-4-pyrrolidin-1-ylbutan-1-one|O=C(CCCN1CCCC1)c1ccc2ccccc2c1|20|267.372|3.898500000000003|20.31|2|0|0.3888888888888889|5|3|2|20|0|0.765768083600088|0.3207947262400564|1.744319185221947|-0.84597305070563|1|0|False|1|1
43139|1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-1-one|O=C(CCCN1CCCC1)c1ccc2c(c1)OCCO2|20|275.34800000000007|2.5165000000000006|38.77|4|0|0.5625|5|3|1|20|0|0.7740298666218544|0.3760788075319644|1.9866573860042145|-0.9647271605867752|1|0|False|1|1
43140|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;1-pyridin-4-yl-4-pyrrolidin-1-ium-1-ylbutan-1-one|O=C(CCC[NH+]1CCCC1)c1ccncc1|16|219.308|0.7231999999999994|34.400000000000006|2|1|0.5384615384615384|5|2|1|16|0|0.7406188527347785|0.2787214963070327|3.791699048179756|-0.4215818088707563|1|0|False|1|1
43141|1-pyridin-4-yl-4-pyrrolidin-1-ylbutan-1-one|O=C(CCCN1CCCC1)c1ccncc1|16|218.30000000000004|2.1403|33.2|3|0|0.5384615384615384|5|2|1|16|0|0.7098587378647371|0.2915634851192349|1.869125234759132|-1.2262292722240065|1|0|False|1|1
43143|4-(2,5-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one|CC1CCC(C)N1CCCC(=O)c1ccc(F)cc1|19|263.356|3.661400000000003|20.31|2|0|0.5625|5|2|1|19|4|0.75555960589884|0.2259828870884551|2.785247894181351|-1.0443379701822524|1|0|False|1|1
43144|1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-2-one|O=C(CCCN1CCCC1=O)c1ccc(F)cc1|18|249.28500000000005|2.4110000000000005|37.38|2|0|0.4285714285714285|5|2|1|18|0|0.751404862625823|0.2541364052229426|1.8750299056299244|-1.3550014604800054|1|0|False|1|1
43146|N-(9H-fluoren-2-yl)butanamide|CCCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2|19|251.329|3.996400000000002|29.1|1|1|0.2352941176470588|3|3|2|19|0|0.7487205956361034|0.314749320929802|1.8178525798881533|-1.023615901728563|1|0|False|1|1
43147|4-(9H-fluoren-2-ylamino)-4-oxobutanoic acid|O=C(O)CCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2|21|281.31100000000004|3.061100000000001|66.39999999999999|2|2|0.1764705882352941|4|3|2|21|0|0.7720321294872037|0.501962345734459|1.8778059281244768|-0.7610565019399476|1|0|False|1|1
43151|5-ethylbenzo[c]phenanthrene|CCc1cc2ccc3ccccc3c2c2ccccc12|20|256.348|5.708600000000004|0.0|0|0|0.1|1|4|4|20|0|0.382628675274595|0.2451436739309298|1.778831310384918|0.0451494174916699|0|0|False|1|1
43152|3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid|CN(C)N=Nc1ccc(C=CC(=O)O)cc1|16|219.244|2.3447000000000005|65.26|3|1|0.1818181818181818|4|1|1|16|0|0.4799011866888102|0.3987031123828145|2.519937985837842|-0.2778899130189874|1|0|True|1|1
43155|acridin-9-yl-[4-(butylsulfonylamino)-2-methoxyphenyl]azanium;methanesulfonate|CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1|31|436.5570000000002|4.4650000000000025|84.9|4|2|0.2083333333333333|8|4|4|31|0|0.3153425267295606|0.7999099048012906|2.979019174648206|-0.9074536370966868|1|1|True|1|1
43156|N-[4-(acridin-9-ylamino)-3-methoxyphenyl]butane-1-sulfonamide|CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1|31|435.5490000000002|5.682000000000005|80.32000000000001|5|2|0.2083333333333333|8|4|4|31|0|0.3480101665170755|0.8304469014698084|2.2163263483733555|-1.180143987965946|0|1|True|1|1
43173|2-[(3-hydroxynaphthalene-2-carbonyl)amino]ethylazanium;chloride|[NH3+]CCNC(=O)c1cc2ccccc2cc1O|17|231.275|0.5171000000000006|76.97|2|3|0.1538461538461538|3|2|2|17|0|0.7197583551635166|0.3951583709755984|2.518829081840556|-0.5420006558410294|1|0|False|1|1
43174|N-(2-aminoethyl)-3-hydroxynaphthalene-2-carboxamide|NCCNC(=O)c1cc2ccccc2cc1O|17|230.267|1.2338999999999998|75.35|3|3|0.1538461538461538|3|2|2|17|0|0.7420534143045785|0.4915470262890348|1.8571473510713243|-0.473014873163847|1|0|False|1|1
43176|2-chloro-4-nonylphenol|CCCCCCCCCc1ccc(O)c(Cl)c1|17|254.801|5.3387000000000056|20.23|1|1|0.6|8|1|1|17|0|0.6211705267402422|0.2167773734346022|1.7638040818405578|0.1777730113938764|0|0|False|1|1
43178|(3-hydroxyphenyl)-dimethyl-octylazanium;iodide|CCCCCCCC[N+](C)(C)c1cccc(O)c1|18|250.40600000000003|4.319600000000005|20.23|1|1|0.625|8|1|1|18|0|0.5379245810982456|0.2158978274125335|2.5611738875303747|0.6332116388376723|1|0|False|1|1
43179|(3-hydroxyphenyl)-dimethyl-octylazanium|CCCCCCCC[N+](C)(C)c1cccc(O)c1|18|250.40600000000003|4.319600000000005|20.23|1|1|0.625|8|1|1|18|0|0.5379245810982456|0.2158978274125335|2.5611738875303747|0.6332116388376723|1|0|False|1|1
43180|(3-hydroxyphenyl)-dimethyl-(octoxymethyl)azanium;chloride|CCCCCCCCOC[N+](C)(C)c1cccc(O)c1|20|280.432|4.293700000000005|29.46|2|1|0.6470588235294118|10|1|1|20|0|0.3933357511149996|0.2308552484891575|2.7527578283584706|0.4817221303744201|1|0|False|1|1
43181|(3-hydroxyphenyl)-dimethyl-(octoxymethyl)azanium|CCCCCCCCOC[N+](C)(C)c1cccc(O)c1|20|280.432|4.293700000000005|29.46|2|1|0.6470588235294118|10|1|1|20|0|0.3933357511149996|0.2308552484891575|2.7527578283584706|0.4817221303744201|1|0|False|1|1
43190|2-[(4-iodophenyl)methyl]butan-1-ol|CCC(CO)Cc1ccc(I)cc1|13|290.144|2.8522000000000016|20.23|1|1|0.4545454545454545|4|1|1|13|2|0.8454285793090015|0.2245853488787765|2.563712051697417|0.0344537227362691|1|0|False|1|1
43191|N-[3-(hydroxymethyl)-2,4,6-triiodophenyl]acetamide|CC(=O)Nc1c(I)cc(I)c(CO)c1I|15|542.8800000000001|2.9511000000000007|49.33|2|2|0.2222222222222222|2|1|1|15|0|0.5649367396138654|0.3362829489891099|3.0505792726500705|-0.1934479230006532|0|0|False|1|1
43206|3-(4-iodophenyl)butan-1-ol|CC(CCO)c1ccc(I)cc1|12|276.117|2.777100000000001|20.23|1|1|0.4|3|1|1|12|2|0.8415762126003772|0.2096922632492862|2.5667103665929307|-0.2581308174769|1|0|False|1|1
43213|2-(2,3-dihydroxy-4-methylcyclopentyl)-1,3-thiazole-4-carboxamide|CC1CC(c2nc(C(N)=O)cs2)C(O)C1O|16|242.30000000000004|0.0872000000000003|96.44|5|3|0.6|2|2|1|16|8|0.684281656235214|0.3753077893819306|3.96603252428586|0.6299713653611689|1|0|False|1|1
43214|4-(2-chloroxanthen-9-ylidene)-1-methylpiperidine;methanesulfonic acid|CN1CCC(=C2c3ccccc3Oc3ccc(Cl)cc32)CC1|22|311.81200000000007|4.973200000000004|12.47|2|0|0.2631578947368421|0|4|2|22|0|0.5807467488111467|0.2318883138602485|2.348725520648294|-0.1887600157704681|1|0|False|1|1
43215|4-(2-chloroxanthen-9-ylidene)-1-methylpiperidine|CN1CCC(=C2c3ccccc3Oc3ccc(Cl)cc32)CC1|22|311.81200000000007|4.973200000000004|12.47|2|0|0.2631578947368421|0|4|2|22|0|0.5807467488111467|0.2318883138602485|2.348725520648294|-0.1887600157704681|1|0|False|1|1
43216|1-(propan-2-ylamino)-3-(2-propylphenoxy)propan-2-ol|CCCc1ccccc1OCC(O)CNC(C)C|18|251.36999999999995|2.3768|41.49|3|2|0.6|8|1|1|18|2|0.7451087991844576|0.3768045982260836|2.3994397276805053|-0.4460553550060482|1|0|False|1|1
43218|1,2,4-trichloro-5-(2,4-dichlorophenoxy)benzene|Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1|18|342.43600000000004|6.745900000000002|9.23|1|0|0.0|2|2|2|18|0|0.5487419144058354|0.2044669122293328|1.8452166818788829|-0.963934435485822|0|0|False|1|1
43219|1,2,4-trichloro-5-(3,4-dichlorophenoxy)benzene|Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl|18|342.43600000000004|6.745900000000002|9.23|1|0|0.0|2|2|2|18|0|0.5487419144058354|0.2044669122293328|1.857322176384379|-0.9753658093462664|0|0|False|1|1
43221|1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione|CC(C)c1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O|19|270.285|-0.6993000000000005|104.54999999999998|6|3|0.6666666666666666|3|2|1|19|6|0.6734591201107201|0.3781223470015549|3.507191736946945|0.8368729125842684|1|0|False|1|1
43223|5-methoxy-3-piperidin-1-ium-4-yl-1H-indole;chloride|COc1ccc2[nH]cc(C3CC[NH2+]CC3)c2c1|17|231.319|1.6172999999999995|41.63|1|2|0.4285714285714285|2|3|2|17|0|0.8099274193683715|0.3089126217904454|3.3396305818405567|-0.1736437005163882|1|0|False|1|1
43224|5-methoxy-3-piperidin-4-yl-1H-indole|COc1ccc2[nH]cc(C3CCNCC3)c2c1|17|230.31099999999995|2.6435000000000004|37.05|2|2|0.4285714285714285|2|3|2|17|0|0.8318547753966334|0.364287052475424|2.178350889532864|-0.0953408147897411|1|0|False|1|1
43226|(2-chlorophenyl)-(4-chlorophenyl)-pyrimidin-5-ylmethanol|OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl|22|331.202|4.0676000000000005|46.010000000000005|3|1|0.0588235294117647|3|3|3|22|2|0.7869378281518706|0.6205341458808464|2.749287966567655|-0.9328744298555498|1|0|False|1|1
43227|1-[2-(2-piperidin-1-ylethoxy)phenyl]ethanone|CC(=O)c1ccccc1OCCN1CCCCC1|18|247.33799999999988|2.7539000000000007|29.54|3|0|0.5333333333333333|5|2|1|18|0|0.7492757379129592|0.2943635334093215|1.7161447159327423|-1.1144940866296833|1|0|False|1|1
43231|4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide|Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O|20|380.66200000000015|0.9061|146.34|5|3|0.0|3|1|1|20|0|0.6666863253075505|0.4199601307819239|3.1722321030837453|-0.6569850862423852|0|0|False|1|1
43233|1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole|Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1|19|300.145|2.4847|49.17|5|0|0.3333333333333333|3|3|2|19|0|0.873553410323628|0.5556843631553193|2.749039153314728|-0.862398011772058|1|0|False|1|1
43234|1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole|CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1|22|342.2260000000001|3.653400000000003|49.17|5|0|0.4666666666666667|5|3|2|22|4|0.8322004475531347|0.6320983812533018|3.455735204381014|-0.1706327123941773|1|0|False|1|1
43237|4,11,17,24-tetramethoxyhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaene|COc1ccc2c3ccc(OC)cc3c3c4cc(OC)ccc4c4ccc(OC)cc4c3c2c1|34|448.5180000000002|7.487000000000006|36.92|4|0|0.1333333333333333|4|6|6|34|0|0.2619128249677614|0.3749443977478444|1.862188311350291|0.0399432640042735|0|1|False|1|1
43238|1,3,5-trichloro-2-(2,3-dichlorophenyl)benzene|Clc1cc(Cl)c(-c2cccc(Cl)c2Cl)c(Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5521362037971856|0.2688858291871013|2.0059448427101216|-0.7054274578636528|0|0|False|1|1
43240|N-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]acetamide|CC(=O)Nc1ccc(C(O)C(O)c2ccccc2)cc1|20|271.31600000000003|2.412|69.56|3|3|0.1875|4|2|2|20|4|0.7994778293821985|0.5502215580039924|2.4980081370911904|-0.4470628424146398|1|0|False|1|1
43244|(6R,7S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol|OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45|23|302.32900000000006|3.431800000000002|52.99|3|2|0.2|0|6|4|23|8|0.3863599349517377|0.4623291254706248|3.720482626279504|1.4186606345381996|1|0|False|1|1
43245|(6S,7S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol|OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45|23|302.32900000000006|3.431800000000002|52.99|3|2|0.2|0|6|4|23|8|0.3863599349517377|0.4623291254706248|3.720482626279504|1.4186606345381996|1|0|False|1|1
43246|2-benzoyl-5-ethylbenzoic acid|CCc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1|19|254.285|3.178200000000001|54.370000000000005|2|1|0.125|4|2|2|19|0|0.8524227595856207|0.4647407628339713|1.65596534410507|-0.5253328982560843|1|0|False|1|1
43247|N-(furan-2-ylmethyl)-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NCc2ccco2)cc(OC)c1OC|21|291.30300000000005|2.2354000000000003|69.93|5|1|0.2666666666666666|6|2|2|21|0|0.8835012395530208|0.761202844537023|1.859642316651204|-1.0111518074188763|1|0|False|1|1
43248|sodium;5-nitro-9,10-dioxoanthracene-1-sulfonate|O=C1c2cccc(S(=O)(=O)[O-])c2C(=O)c2cccc([N+](=O)[O-])c21|23|332.26900000000006|1.2743|134.48000000000002|7|0|0.0|2|3|2|23|0|0.3915444137162185|0.4165901833134268|2.6601943635445533|-0.6274387840428696|1|0|True|1|1
43251|7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide|CS(=O)(=O)NC(=O)CCCC=CCC1C(=O)CC(O)C1C=CC(O)COc1ccccc1|32|465.56800000000015|1.7409999999999992|130.0|7|3|0.4782608695652174|12|2|1|32|8|0.31659822262141|0.3129781622104761|3.937854695677098|0.7973647324149759|1|0|False|1|1
43253|1,2-dimethyl-4-[2,2,2-trichloro-1-(3,4-dimethylphenyl)ethyl]benzene|Cc1ccc(C(c2ccc(C)c(C)c2)C(Cl)(Cl)Cl)cc1C|21|341.70900000000006|6.422380000000004|0.0|0|0|0.3333333333333333|2|2|2|21|0|0.5526002857298117|0.2939319929663406|2.321474114937665|-0.406548251473757|0|0|False|1|1
43255|2,6-dichlorodibenzofuran|Clc1ccc2oc3c(Cl)cccc3c2c1|15|237.085|4.892800000000002|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815058|0.1985149580615413|1.8871685391974768|-0.8436011991455934|1|0|False|1|1
43257|diethyl-methyl-[3-(methylcarbamoyloxy)phenyl]azanium;iodide|CC[N+](C)(CC)c1cccc(OC(=O)NC)c1|17|237.323|2.3817000000000004|38.33|2|1|0.4615384615384615|4|1|1|17|0|0.8164763355604021|0.2937405934583506|2.9211575517402224|0.1321143889945882|1|0|False|1|1
43258|diethyl-methyl-[3-(methylcarbamoyloxy)phenyl]azanium|CC[N+](C)(CC)c1cccc(OC(=O)NC)c1|17|237.323|2.3817000000000004|38.33|2|1|0.4615384615384615|4|1|1|17|0|0.8164763355604021|0.2937405934583506|2.9211575517402224|0.1321143889945882|1|0|False|1|1
43264|2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one|COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1OC|22|302.326|2.7482000000000006|53.99000000000001|5|0|0.2352941176470588|5|2|2|22|0|0.849783272041962|0.6176403720998179|1.986780355925724|0.4366758739979773|1|0|False|1|1
43268|3,5-dichloro-N-cyclopropyl-4-(methylamino)benzamide|CNc1c(Cl)cc(C(=O)NC2CC2)cc1Cl|16|259.136|2.9273000000000007|41.13|2|2|0.3636363636363636|3|2|1|16|0|0.8757482553942837|0.2956330460032579|2.097944539749049|-1.2205479451894876|1|0|False|1|1
43275|3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl-dimethylazanium;chloride|CC(C)C(O)(C(=O)OCCC[NH+](C)C)c1ccccc1|20|280.388|0.6080000000000005|50.97|3|2|0.5625|7|1|1|20|2|0.5681855695580106|0.4099471385261761|3.814180404772335|0.0712233889381449|1|0|False|1|1
43283|ethyl-(2-phenylethyl)-[4-(3,4,5-trimethoxybenzoyl)oxyhexyl]azanium;chloride|CCC(CCC[NH+](CC)CCc1ccccc1)OC(=O)c1cc(OC)c(OC)c(OC)c1|32|444.5920000000002|3.5755000000000017|58.43000000000001|5|1|0.5|14|2|2|32|4|0.4515941849282142|0.6278200444642251|3.760443479700085|0.2958666515899749|1|0|False|1|1
43285|ethyl-(4-hydroxybutyl)-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]azanium;chloride|CC[NH+](CCCCO)CCc1c[nH]c2ccc(OCc3ccccc3)cc12|27|367.5130000000001|2.966700000000001|49.69|2|3|0.391304347826087|11|3|3|27|2|0.4564914145009929|0.3944785475682775|3.4705928107515387|-0.1079551817989444|1|0|False|1|1
43286|4-[ethyl-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]amino]butan-1-ol|CCN(CCCCO)CCc1c[nH]c2ccc(OCc3ccccc3)cc12|27|366.5050000000001|4.383800000000004|48.49|3|2|0.391304347826087|11|3|3|27|0|0.4950932933496521|0.533269072582905|2.1725234301924505|-0.5444123796349815|1|0|False|1|1
43287|4-acetyloxybutyl-ethyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]azanium;chloride|CC[NH+](CCCCOC(C)=O)CCc1c[nH]c2ccc(OC)cc12|24|333.45200000000006|1.9671|55.760000000000005|3|2|0.5263157894736842|10|2|2|24|2|0.5162096129829503|0.4929752822197045|3.6997700378053047|0.1200984757094209|1|0|False|1|1
43289|ethyl-(4-hydroxybutyl)-[2-(5-methoxy-1H-indol-3-yl)ethyl]azanium;chloride|CC[NH+](CCCCO)CCc1c[nH]c2ccc(OC)cc12|21|291.415|1.3963000000000008|49.69|2|3|0.5294117647058824|9|2|2|21|2|0.6116906284983211|0.3761689563251575|3.7798820759669134|0.1433732838575476|1|0|False|1|1
43290|4-[ethyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]butan-1-ol|CCN(CCCCO)CCc1c[nH]c2ccc(OC)cc12|21|290.40700000000004|2.813400000000001|48.49|3|2|0.5294117647058824|9|2|2|21|0|0.6982029294623742|0.5160956413316122|2.2027474665860165|-0.4177859705030713|1|0|False|1|1
43292|9,9-dihydroxy-8-oxa-9-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene|O[B-]1(O)Oc2ccccc2-c2ccccc21|16|213.021|0.8765000000000001|49.69|3|2|0.0|0|3|2|16|0|0.6382291951804895|0.4097735691778686|2.968239779696159|0.1709535298691187|1|0|False|1|1
43296|2-[2-[4-(2-methyl-3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethoxy]ethanol;dihydrochloride|CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21|30|427.614|3.5519000000000025|39.18|6|1|0.5|9|4|2|30|2|0.6173215847589679|0.6136249947256739|2.909413292468738|-0.8605227595455467|1|0|True|1|1
43298|N-cyclopropyl-3-(4-fluorophenyl)-2-methylbut-2-enamide|CC(C(=O)NC1CC1)=C(C)c1ccc(F)cc1|17|233.286|2.8977000000000013|29.1|1|1|0.3571428571428571|3|2|1|17|0|0.7990080921438067|0.2174026027658449|2.1540505283288507|-0.8786209019741055|1|0|False|1|1
43299|3-(4-chlorophenyl)-N-cyclopropyl-2-methylbut-2-enamide|CC(C(=O)NC1CC1)=C(C)c1ccc(Cl)cc1|17|249.741|3.4120000000000017|29.1|1|1|0.3571428571428571|3|2|1|17|0|0.8175964752168069|0.2218957321381982|2.146278621974336|-0.7464528653512233|1|0|False|1|1
43300|3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide|CC(C(=O)NC1CC1)=C(C)c1ccc(Br)cc1|17|294.192|3.5211000000000023|29.1|1|1|0.3571428571428571|3|2|1|17|0|0.8490729247036101|0.2328439061155297|2.227016749064637|-0.5868707903046939|1|0|False|1|1
43301|3-(4-fluorophenyl)-2-methyl-N-prop-2-enylbut-2-enamide|C=CCNC(=O)C(C)=C(C)c1ccc(F)cc1|17|233.286|2.9213000000000013|29.1|1|1|0.2142857142857142|4|1|1|17|0|0.6284469664038126|0.2292255416372687|2.3316455116064425|-0.8212032482994589|1|0|False|1|1
43303|3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide|C=CCNC(=O)C(C)=C(C)c1ccc(Br)cc1|17|294.192|3.544700000000001|29.1|1|1|0.2142857142857142|4|1|1|17|0|0.6675901493000912|0.245484708469867|2.4046117323422287|-0.5294531366300468|1|0|False|1|1
43304|2-methyl-3-(4-methylphenyl)-N-prop-2-enylbut-2-enamide|C=CCNC(=O)C(C)=C(C)c1ccc(C)cc1|17|229.323|3.0906200000000013|29.1|1|1|0.2666666666666666|4|1|1|17|0|0.6235895853834796|0.2285613954065148|2.3026378192987504|-0.527315574029341|1|0|False|1|1
43306|3-(4-fluorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide|C#CCNC(=O)C(C)=C(C)c1ccc(F)cc1|17|231.27|2.3685|29.1|1|1|0.2142857142857142|3|1|1|17|0|0.6276889969969105|0.2157561902880529|2.48150002665661|-0.9248298303724592|1|0|False|1|1
43309|2-methyl-N-prop-2-ynyl-3-(3,4,5-trimethoxyphenyl)but-2-enamide|C#CCNC(=O)C(C)=C(C)c1cc(OC)c(OC)c(OC)c1|22|303.358|2.2552000000000003|56.790000000000006|4|1|0.3529411764705882|6|1|1|22|0|0.6467416300092547|0.5106858339096556|2.567767164227174|-0.0519000428846772|1|0|False|1|1
43310|N-cyclopropyl-3-(4-methoxyphenyl)-2-methylbut-2-enamide|COc1ccc(C(C)=C(C)C(=O)NC2CC2)cc1|18|245.322|2.7672000000000008|38.33|2|1|0.4|4|2|1|18|0|0.8282868492663151|0.2974917757990905|2.0952669173576925|-0.4129733108558219|1|0|False|1|1
43311|3-(4-methoxyphenyl)-2-methyl-N-prop-2-enylbut-2-enamide|C=CCNC(=O)C(C)=C(C)c1ccc(OC)cc1|18|245.322|2.790800000000001|38.33|2|1|0.2666666666666666|5|1|1|18|0|0.6396100439980154|0.3049420809483881|2.261988738393798|-0.3587455268297665|1|0|False|1|1
43312|N-(9H-fluoren-2-yl)cyclobutanecarboxamide|O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C1CCC1|20|263.34|3.996400000000003|29.1|1|1|0.2777777777777778|2|4|2|20|0|0.7436851205362621|0.2952280870533972|1.838129588494887|-1.2053157667220002|1|0|False|1|1
43313|2,2,2-trichloro-N-(9H-fluoren-2-yl)acetamide|O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(Cl)(Cl)Cl|20|326.61|4.566500000000001|29.1|1|1|0.1333333333333333|1|3|2|20|0|0.6522590588453153|0.2939424784229877|2.20806249868814|-0.9745478887752947|1|0|False|1|1
43314|N-(9H-fluoren-2-yl)-2-methoxyacetamide|COCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2|19|253.301|2.8427000000000016|38.33|2|1|0.1875|3|3|2|19|0|0.7791171485099371|0.4022602080571035|1.860108523944097|-1.2959096320409844|1|0|False|1|1
43317|N-(9H-fluoren-2-yl)cyclopropanecarboxamide|O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C1CC1|19|249.313|3.6063000000000014|29.1|1|1|0.2352941176470588|2|4|2|19|0|0.7382650775260836|0.2904122750642094|1.811986845622421|-1.2732331651274686|1|0|False|1|1
43318|N-(9H-fluoren-2-yl)prop-2-enamide|C=CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2|18|235.286|3.3823000000000016|29.1|1|1|0.0625|2|3|2|18|0|0.6777129986721858|0.2857949834883877|2.029893236642802|-0.6463504586490502|1|0|False|1|1
43319|N-(9H-fluoren-2-yl)-2-methylprop-2-enamide|C=C(C)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2|19|249.313|3.772400000000002|29.1|1|1|0.1176470588235294|2|3|2|19|0|0.6880746340431241|0.2905920247282365|2.050687405062978|-0.6602253931126684|1|0|False|1|1
43320|N-(9H-fluoren-2-yl)but-2-enamide|CC=CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2|19|249.313|3.772400000000002|29.1|1|1|0.1176470588235294|2|3|2|19|0|0.6880746340431242|0.2905920247282365|2.09231607639165|-0.6358268134282473|1|0|False|1|1
43321|N-(9H-fluoren-2-yl)-4-phenylbenzamide|O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(-c2ccccc2)cc1|28|361.4440000000001|6.177100000000005|29.1|1|1|0.0384615384615384|3|5|4|28|0|0.40852487549846|0.3425348027330551|1.789661483494914|-0.8553588744495323|0|0|False|1|1
43344|2-tert-butyl-1-cyano-3-pyridin-3-ylguanidine|CC(C)(C)N=C(NC#N)Nc1cccnc1|16|217.27600000000004|1.7186799999999998|73.1|3|2|0.3636363636363636|1|1|1|16|0|0.3249452734919275|0.3298062079651297|2.751524349474206|-1.583833962219994|1|0|False|1|1
43345|1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-ylguanidine|CCC(C)(C)N=C(NC#N)Nc1cccnc1|17|231.30300000000005|2.10878|73.1|3|2|0.4166666666666667|3|1|1|17|0|0.3614736632038773|0.3905607757887492|2.931726483640883|-1.3389397651081123|1|0|False|1|1
43346|1-cyano-2-pentan-3-yl-3-pyridin-3-ylguanidine|CCC(CC)N=C(NC#N)Nc1cccnc1|17|231.30300000000005|2.10878|73.1|3|2|0.4166666666666667|4|1|1|17|0|0.3600716163819654|0.4117204883999211|2.9636713895328644|-1.4046144342029354|1|0|False|1|1
43347|1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylguanidine|CC(N=C(NC#N)Nc1cccnc1)C(C)(C)C|18|245.33|2.3547800000000008|73.1|3|2|0.4615384615384615|2|1|1|18|2|0.3628973046812223|0.3682680880094527|3.378151777915983|-1.1866310596778|1|0|False|1|1
43348|1-(5-bromopyridin-3-yl)-2-tert-butyl-3-cyanoguanidine|CC(C)(C)N=C(NC#N)Nc1cncc(Br)c1|17|296.172|2.48118|73.1|3|2|0.3636363636363636|1|1|1|17|0|0.3612650484924335|0.3625621036558514|2.9726532039141347|-1.5432522521233472|1|0|False|1|1
43349|2-tert-butyl-1-cyano-3-(6-methoxypyridin-3-yl)guanidine|COc1ccc(NC(=NC(C)(C)C)NC#N)cn1|18|247.302|1.7272799999999997|82.33|4|2|0.4166666666666667|2|1|1|18|0|0.3597453700958088|0.4241740569653648|2.777221077483281|-1.8243881379336613|1|0|False|1|1
43350|2-tert-butyl-1-cyano-3-pyridin-2-ylguanidine|CC(C)(C)N=C(NC#N)Nc1ccccn1|16|217.27600000000004|1.7186799999999998|73.1|3|2|0.3636363636363636|1|1|1|16|0|0.3249452734919275|0.3298062079651297|2.7737222515721083|-1.356646552511494|1|0|False|1|1
43351|1-cyano-2-cyclopentyl-3-pyridin-3-ylguanidine|N#CNC(=NC1CCCC1)Nc1cccnc1|17|229.28700000000003|1.86278|73.1|3|2|0.4166666666666667|2|2|1|17|0|0.3512037082661648|0.3594508880721458|2.68380750491748|-1.2646068781669175|1|0|False|1|1
43352|1-cyano-2-(2-methylprop-2-enyl)-3-pyridin-3-ylguanidine|C=C(C)CN=C(NC#N)Nc1cccnc1|16|215.26|1.4962799999999998|73.1|3|2|0.1818181818181818|3|1|1|16|0|0.2633083053108028|0.3801226016073036|2.948136167656024|-1.1768529527066187|1|0|False|1|1
43353|1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-4-ylguanidine|CCC(C)(C)N=C(NC#N)Nc1ccncc1|17|231.30300000000005|2.10878|73.1|3|2|0.4166666666666667|3|1|1|17|0|0.3614736632038773|0.3905607757887492|2.9488986604002942|-1.136282944325641|1|0|False|1|1
43354|1-cyano-2-pentan-3-yl-3-pyridin-4-ylguanidine|CCC(CC)N=C(NC#N)Nc1ccncc1|17|231.30300000000005|2.10878|73.1|3|2|0.4166666666666667|4|1|1|17|0|0.3600716163819654|0.4117204883999211|2.980485812609788|-1.2019576134204646|1|0|False|1|1
43355|1-cyano-2-cyclooctyl-3-pyridin-4-ylguanidine|N#CNC(=NC1CCCCCCC1)Nc1ccncc1|20|271.368|3.033080000000001|73.1|3|2|0.5333333333333333|2|2|1|20|0|0.3751383949368813|0.3813437852896418|2.6051228358086487|-0.92005402282673|1|0|False|1|1
43356|2-benzyl-1-cyano-3-pyridin-4-ylguanidine|N#CNC(=NCc1ccccc1)Nc1ccncc1|19|251.29300000000003|2.12038|73.1|3|2|0.0714285714285714|3|2|2|19|0|0.3791112929194298|0.5635609376745178|2.3398857567113307|-1.2164986445600576|1|0|False|1|1
43357|1-cyano-2-(2-methylbutan-2-yl)-3-(2,4,6-trimethylpyridin-3-yl)guanidine|CCC(C)(C)N=C(NC#N)Nc1c(C)cc(C)nc1C|20|273.384|3.034040000000002|73.1|3|2|0.5333333333333333|3|1|1|20|0|0.384088229413021|0.412787135135215|3.1439062162912927|-1.022957597065795|1|0|False|1|1
43358|2-(2-methylanilino)-2-phenylacetic acid|Cc1ccccc1NC(C(=O)O)c1ccccc1|18|241.29|3.232820000000001|49.33|2|2|0.1333333333333333|4|2|2|18|2|0.8635610381934898|0.4538113789302062|2.089697682431636|-0.8535974209147665|1|0|False|1|1
43359|N-cyclohexyl-N-methoxy-2,5-dimethylfuran-3-carboxamide|CON(C(=O)c1cc(C)oc1C)C1CCCCC1|18|251.3259999999999|3.2327400000000024|42.68|3|0|0.6428571428571429|3|2|1|18|0|0.7744712356608676|0.3012230679324496|2.681184041376529|-0.9652779610524608|1|0|False|1|1
43364|2-(1,3-dithiolan-2-yl)-3,4-dihydro-2H-naphthalen-1-one|O=C1c2ccccc2CCC1C1SCCS1|16|250.388|3.237800000000002|17.07|3|0|0.4615384615384615|1|3|1|16|2|0.7614534883478578|0.2096064241479782|3.239090498804516|0.1610950195134999|1|0|False|1|1
43365|5-methoxy-3-(2-methoxyphenyl)-1,3,4-oxadiazol-2-one|COc1nn(-c2ccccc2OC)c(=O)o1|16|222.2|0.8426999999999998|66.49000000000001|6|0|0.2|3|2|2|16|0|0.769466854501342|0.4931284674385679|2.323173090732947|-0.9057733390769062|1|0|False|1|1
43367|8-(2-hydroxypropylamino)-1,3,7-trimethylpurine-2,6-dione|CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C|19|267.289|-1.2366|94.08|8|2|0.5454545454545454|3|2|2|19|2|0.7254626338548187|0.4621006251090113|3.024276014443876|-0.9325788126654948|1|0|False|1|1
43376|2-bromo-4-hydroxy-5-methoxybenzaldehyde|COc1cc(C=O)c(Br)cc1O|12|231.045|1.9758|46.53|3|1|0.125|2|1|1|12|0|0.7911936231333779|0.3280486095334254|2.279522811407837|0.5119214998392084|1|0|False|1|1
43377|2-(2-benzyl-4-chlorophenoxy)ethyl-dimethylazanium;chloride|C[NH+](C)CCOc1ccc(Cl)cc1Cc1ccccc1|20|290.814|2.4541000000000013|13.670000000000002|1|1|0.2941176470588235|6|2|2|20|0|0.8627513770947426|0.3002650636229169|2.737305269075648|-0.5084695041337|1|0|False|1|1
43378|2-(2-benzyl-4-chlorophenoxy)-N,N-dimethylethanamine|CN(C)CCOc1ccc(Cl)cc1Cc1ccccc1|20|289.806|3.871200000000002|12.47|2|0|0.2941176470588235|6|2|2|20|0|0.8002836810655916|0.2981766368535571|1.7578817872942736|-0.9568213077019998|1|0|False|1|1
43380|N-[4-(dimethylamino)phenyl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC|24|330.3840000000001|3.0307000000000013|60.03|5|1|0.2777777777777778|6|2|2|24|0|0.8820510732624123|0.7833963431391892|1.7856558809130956|-0.9839713105644128|1|0|True|1|1
43381|N-[4-acetyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylcyclopropanecarboxamide|CC(=O)C1(N(C(=O)C2CC2)c2ccccc2)CCN(CCc2ccccc2)CC1|29|390.5270000000002|4.095900000000004|40.620000000000005|3|0|0.44|7|4|2|29|0|0.7147642794312384|0.5254725655072963|2.5055527806500475|-0.6374400118071447|1|0|False|1|1
43382|3-[5-(4-chlorophenyl)furan-2-yl]-3-hydroxypropanoic acid|O=C(O)CC(O)c1ccc(-c2ccc(Cl)cc2)o1|18|266.68|3.108100000000001|70.67|3|2|0.1538461538461538|4|2|2|18|2|0.8919479632726306|0.6089684790109807|2.560423419988197|-0.3051582384692943|1|0|False|1|1
43383|(9S,10R)-9,10-dihydrobenzo[a]pyrene-9,10-diol|OC1C=Cc2cc3ccc4cccc5ccc(c2C1O)c3c45|22|286.33000000000004|4.005100000000003|40.46|2|2|0.1|0|5|4|22|4|0.4795480247802584|0.3470765394489752|3.357683075260136|1.1670052899783|1|0|False|1|1
43385|(11R,12R)-11,12-dihydrobenzo[a]pyrene-11,12-diol|OC1c2cccc3ccc4cc5ccccc5c(c4c23)C1O|22|286.33|4.226600000000003|40.46|2|2|0.1|0|5|4|22|4|0.3750313807929201|0.3472345486040208|3.134993652183212|0.4512735904499363|1|0|False|1|1
43396|7-ethyl-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|CCc1ccc2c(c1)C(=O)C(CN1CCCCC1)CC2|20|271.40399999999994|3.480000000000002|20.31|2|0|0.6111111111111112|3|3|1|20|2|0.8386034871369025|0.210846640696431|2.660066876920876|-0.2498506192891449|1|0|False|1|1
43397|4-amino-3,5-dichloro-N-cyclopropylbenzamide|Nc1c(Cl)cc(C(=O)NC2CC2)cc1Cl|15|245.109|2.4678000000000004|55.120000000000005|2|2|0.3|2|2|1|15|0|0.7860971023435199|0.2886759289299067|1.966488888034684|-1.3664707318465137|1|0|False|1|1
43398|1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-ylazanium;chloride|COc1cc(CC(C)[NH3+])cc2c1OCO2|15|210.253|0.5968000000000002|55.33000000000001|3|1|0.4545454545454545|3|2|1|15|2|0.79432601386935|0.351997049169944|3.351965860052946|0.6899235496197934|1|0|False|1|1
43399|[3-[(2-chlorophenyl)methyl]-1-methylindol-2-yl]methylazanium;chloride|Cn1c(C[NH3+])c(Cc2ccccc2Cl)c2ccccc21|20|285.798|3.164400000000001|32.57|1|1|0.1764705882352941|3|3|3|20|0|0.7667603096850335|0.367564527281693|2.661046969480505|-0.7612859134743147|1|0|True|1|1
43400|[3-[(2-chlorophenyl)methyl]-1-methylindol-2-yl]methanamine|Cn1c(CN)c(Cc2ccccc2Cl)c2ccccc21|20|284.79|3.8812000000000015|30.95|2|1|0.1764705882352941|3|3|3|20|0|0.7773087742310159|0.4360814640065161|2.219109317658644|-0.7643067813593898|1|0|True|1|1
43402|2-(2,3-dioxoindol-1-yl)acetic acid|O=C(O)CN1C(=O)C(=O)c2ccccc21|15|205.169|0.3004999999999995|74.68|3|1|0.1|2|2|1|15|0|0.704412059554394|0.3351829803992756|1.843369141317989|-0.6395942054311601|1|0|False|1|1
43403|9-[(1-methylpiperidin-2-yl)methyl]carbazole|CN1CCCCC1Cn1c2ccccc2c2ccccc21|21|278.39900000000006|4.278800000000003|8.17|2|0|0.3684210526315789|2|4|3|21|2|0.6790433898393642|0.2441421101892943|2.441927336512819|-0.3270013386636285|1|0|False|1|1
43404|9-[(1-methylpiperidin-4-yl)methyl]carbazole|CN1CCC(Cn2c3ccccc3c3ccccc32)CC1|21|278.3990000000001|4.136300000000003|8.17|2|0|0.3684210526315789|2|4|3|21|0|0.6838278039927881|0.2440814401956242|1.9272867966108287|-0.6634594602982856|1|0|False|1|1
43405|9-[2-(1-methylpiperidin-2-yl)ethyl]carbazole|CN1CCCCC1CCn1c2ccccc2c2ccccc21|22|292.42600000000004|4.668900000000004|8.17|2|0|0.4|3|4|3|22|2|0.6808492279314723|0.2678160932716643|2.447805363017359|-0.3673638943686045|1|0|False|1|1
43406|9-[(1-methylpiperidin-3-yl)methyl]carbazole|CN1CCCC(Cn2c3ccccc3c3ccccc32)C1|21|278.3990000000001|4.136300000000004|8.17|2|0|0.3684210526315789|2|4|3|21|2|0.6838278039927881|0.2440814401956242|2.40607026455252|-0.6425542405975334|1|0|False|1|1
43407|3,4,6-trichloro-2-methoxyphenol|COc1c(O)c(Cl)cc(Cl)c1Cl|12|227.474|3.361|29.46|2|1|0.1428571428571428|1|1|1|12|0|0.7455796887989609|0.2243540842132961|2.398673571333397|0.03736077439375|1|0|False|1|1
43409|[2-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]azanium;chloride|CC(C)(C)OC(=O)C(C)([NH3+])c1ccc(Cl)cc1|17|256.753|2.1388|53.94|2|1|0.4615384615384615|2|1|1|17|2|0.8246017158499218|0.2860695007110892|3.1390049674452296|-0.673473056582047|1|0|False|1|1
43415|2-(3,6-diacetyloxy-1-benzofuran-2-yl)acetic acid|CC(=O)Oc1ccc2c(OC(C)=O)c(CC(=O)O)oc2c1|21|292.243|1.9105|103.04|6|1|0.2142857142857142|4|2|2|21|0|0.6776798721143775|0.6666056447588402|2.503850907881562|0.6657025252418765|1|0|False|1|1
43420|2-(2-phenyl-1,3-benzoxazol-4-yl)acetic acid|O=C(O)Cc1cccc2oc(-c3ccccc3)nc12|19|253.257|3.121900000000002|63.33|3|1|0.0666666666666666|3|3|3|19|0|0.778489440393529|0.6107017086973788|1.9630408316364047|-0.6473258109821106|1|0|False|1|1
43421|2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]acetic acid|O=C(O)Cc1cccc2oc(-c3ccc(Cl)cc3)nc12|20|287.702|3.7753000000000014|63.33|3|1|0.0666666666666666|3|3|3|20|0|0.796135010828411|0.6356886307329072|2.0355311800068225|-0.8910119505269549|1|0|False|1|1
43422|2-(2-phenyl-1,3-benzoxazol-7-yl)propanoic acid|CC(C(=O)O)c1cccc2nc(-c3ccccc3)oc12|20|267.284|3.682900000000002|63.33|3|1|0.125|3|3|3|20|2|0.7857712836281269|0.6218657886688645|2.53135489869946|-0.6240251885432849|1|0|False|1|1
43423|4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)butyl-dimethyl-[(5-nitrofuran-2-yl)methyl]azanium;bromide|Cc1cc(OCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl|28|409.9340000000002|5.708620000000006|65.51|4|0|0.5238095238095238|10|2|2|28|0|0.2180197177260893|0.5276227747017719|2.8695541033671166|-0.7789208525552607|0|0|False|1|1
43424|4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)butyl-dimethyl-[(5-nitrofuran-2-yl)methyl]azanium|Cc1cc(OCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl|28|409.9340000000002|5.708620000000006|65.51|4|0|0.5238095238095238|10|2|2|28|0|0.2180197177260893|0.5276227747017719|2.8695541033671166|-0.7789208525552607|0|0|False|1|1
43425|(5-bromofuran-2-yl)methyl-dimethyl-[4-(2,4,6-tribromophenoxy)butyl]azanium;bromide|C[N+](C)(CCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1|24|589.9680000000001|6.7652000000000045|22.37|2|0|0.4117647058823529|8|2|2|24|0|0.2506521300993188|0.3575052638222883|2.8881999368571503|-0.2683311529554833|0|0|False|1|1
43426|(5-bromofuran-2-yl)methyl-dimethyl-[4-(2,4,6-tribromophenoxy)butyl]azanium|C[N+](C)(CCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1|24|589.9680000000001|6.7652000000000045|22.37|2|0|0.4117647058823529|8|2|2|24|0|0.2506521300993188|0.3575052638222883|2.8881999368571503|-0.2683311529554833|0|0|False|1|1
43427|(5-bromofuran-2-yl)methyl-[4-(2-chloro-3-methyl-6-propan-2-ylphenoxy)butyl]-dimethylazanium;bromide|Cc1ccc(C(C)C)c(OCCCC[N+](C)(C)Cc2ccc(Br)o2)c1Cl|26|443.833|6.562920000000006|22.37|2|0|0.5238095238095238|9|2|2|26|0|0.3231494438761794|0.3271730767211024|2.9374355566359256|-0.3545604360150731|0|0|False|1|1
43428|(5-bromofuran-2-yl)methyl-[4-(2-chloro-3-methyl-6-propan-2-ylphenoxy)butyl]-dimethylazanium|Cc1ccc(C(C)C)c(OCCCC[N+](C)(C)Cc2ccc(Br)o2)c1Cl|26|443.833|6.562920000000006|22.37|2|0|0.5238095238095238|9|2|2|26|0|0.3231494438761794|0.3271730767211024|2.9374355566359256|-0.3545604360150731|0|0|False|1|1
43429|5-(4-chloro-5-methyl-2-propan-2-ylphenoxy)pentyl-dimethyl-[(5-nitrofuran-2-yl)methyl]azanium;bromide|Cc1cc(OCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl|29|423.9610000000001|6.098720000000006|65.51|4|0|0.5454545454545454|11|2|2|29|0|0.1894101152405476|0.5146206584620763|2.8664382418717604|-0.7152885926216307|0|0|False|1|1
43430|5-(4-chloro-5-methyl-2-propan-2-ylphenoxy)pentyl-dimethyl-[(5-nitrofuran-2-yl)methyl]azanium|Cc1cc(OCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl|29|423.9610000000001|6.098720000000006|65.51|4|0|0.5454545454545454|11|2|2|29|0|0.1894101152405476|0.5146206584620763|2.8664382418717604|-0.7152885926216307|0|0|False|1|1
43431|(5-bromofuran-2-yl)methyl-dimethyl-[5-(2,4,6-tribromophenoxy)pentyl]azanium;bromide|C[N+](C)(CCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1|25|603.9950000000001|7.155300000000005|22.37|2|0|0.4444444444444444|9|2|2|25|0|0.2243026518619911|0.312391458603956|2.8731649485512243|-0.2149413194164639|0|0|False|1|1
43432|(5-bromofuran-2-yl)methyl-dimethyl-[5-(2,4,6-tribromophenoxy)pentyl]azanium|C[N+](C)(CCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1|25|603.9950000000001|7.155300000000005|22.37|2|0|0.4444444444444444|9|2|2|25|0|0.2243026518619911|0.312391458603956|2.8731649485512243|-0.2149413194164639|0|0|False|1|1
43435|dimethyl-[(5-nitrofuran-2-yl)methyl]-[6-(2,4,6-tribromophenoxy)hexyl]azanium;bromide|C[N+](C)(CCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1|28|584.1230000000002|6.691100000000006|65.51|4|0|0.4736842105263157|11|2|2|28|0|0.1278976566365423|0.5048295752462779|2.934881071136189|-0.3370753619054821|0|0|False|1|1
43436|dimethyl-[(5-nitrofuran-2-yl)methyl]-[6-(2,4,6-tribromophenoxy)hexyl]azanium|C[N+](C)(CCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1|28|584.1230000000002|6.691100000000006|65.51|4|0|0.4736842105263157|11|2|2|28|0|0.1278976566365423|0.5048295752462779|2.934881071136189|-0.3370753619054821|0|0|False|1|1
43468|3-(2-cyano-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl-methylazanium;chloride|C[NH2+]CCCC1(C#N)c2ccccc2CCc2ccccc21|22|291.418|2.568280000000001|40.4|1|1|0.35|4|3|2|22|0|0.8642072870383387|0.3727491744097024|3.241397876417526|0.0802919562494136|1|0|False|1|1
43469|2-[3-(methylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile|CNCCCC1(C#N)c2ccccc2CCc2ccccc21|22|290.41|3.5944800000000026|35.82|2|1|0.35|4|3|2|22|0|0.8734313304196812|0.4359533551839637|2.548824078340603|0.23287021874855|1|0|False|1|1
43479|5-methyl-N'-(1-phenylpropan-2-yl)-1,2-oxazole-3-carbohydrazide|Cc1cc(C(=O)NNC(C)Cc2ccccc2)no1|19|259.309|1.84862|67.16|4|2|0.2857142857142857|5|2|2|19|2|0.8040967877354414|0.7056825187474728|2.646831501623364|-1.669487611156258|1|0|False|1|1
43482|2-(2,2-dimethyl-6-pentylchromen-7-yl)oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate|CCCCCc1cc2c(cc1OCC[NH+](C)C)OC(C)(C)C=C2|23|318.48100000000005|3.126800000000002|22.9|2|1|0.6|8|2|1|23|0|0.7443202301533811|0.2846800557651585|3.5307590037430643|1.463311011758248|1|0|False|1|1
43483|2-(2,2-dimethyl-6-pentylchromen-7-yl)oxy-N,N-dimethylethanamine|CCCCCc1cc2c(cc1OCCN(C)C)OC(C)(C)C=C2|23|317.473|4.543900000000004|21.700000000000003|3|0|0.6|8|2|1|23|0|0.6568713426582647|0.2902293380808686|2.6584599652815264|1.0734398782205956|1|0|False|1|1
43484|2-(2,2-dimethyl-6-pentylchromen-7-yl)oxyethyl-diethylazanium;2-hydroxy-2-oxoacetate|CCCCCc1cc2c(cc1OCC[NH+](CC)CC)OC(C)(C)C=C2|25|346.5350000000001|3.907000000000004|22.9|2|1|0.6363636363636364|10|2|1|25|0|0.6492899255912316|0.233185876069552|3.6395751922205983|1.269348054560828|1|0|False|1|1
43485|2-(2,2-dimethyl-6-pentylchromen-7-yl)oxy-N,N-diethylethanamine|CCCCCc1cc2c(cc1OCCN(CC)CC)OC(C)(C)C=C2|25|345.52700000000004|5.324100000000006|21.700000000000003|3|0|0.6363636363636364|10|2|1|25|0|0.5354132810915438|0.2368049565220715|2.682159148264555|0.7649738652900281|0|0|False|1|1
43488|3-(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)-N-methylpropan-1-amine|CNCCCN1Cc2ccccc2Sc2ccc(Cl)cc21|21|318.8730000000001|4.420700000000004|15.27|3|1|0.2941176470588235|4|3|2|21|0|0.8400288555943727|0.4551733402664587|2.3696025107222063|-1.0452683989099|1|0|False|1|1
43490|1-[3-[(6-methoxy-2-phenyl-1-benzofuran-3-yl)oxymethyl]pentan-3-yl]pyrrolidin-1-ium;chloride|CCC(CC)(COc1c(-c2ccccc2)oc2cc(OC)ccc12)[NH+]1CCCC1|29|394.53500000000025|4.724700000000004|36.04|3|1|0.44|8|4|3|29|0|0.6002527505646159|0.6482594662512868|3.497047339103643|0.1754957510353862|1|0|False|1|1
43491|1-[3-[(6-methoxy-2-phenyl-1-benzofuran-3-yl)oxymethyl]pentan-3-yl]pyrrolidine|CCC(CC)(COc1c(-c2ccccc2)oc2cc(OC)ccc12)N1CCCC1|29|393.5270000000002|6.141800000000006|34.84|4|0|0.44|8|4|3|29|0|0.4602044130177133|0.6233155282923758|2.6874973391036416|-0.0153774087600965|0|0|False|1|1
43494|pentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-one|O=C1c2ccc3ccccc3c2-c2cccc3cccc1c23|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3806096039025778|0.1952051147691215|1.881803357186758|0.1986786826178954|0|0|False|1|1
43495|2,3,4,6,7,8-hexachlorodibenzofuran|Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)cc32)c(Cl)c1Cl|19|374.8650000000001|7.5064|13.14|1|0|0.0|0|3|3|19|0|0.3709521676121662|0.2234093007685477|2.757420505269531|0.0367757814898473|0|0|False|1|1
43496|bis(2-chloroethyl)-(naphthalen-1-ylmethyl)azanium;chloride|ClCC[NH+](CCCl)Cc1cccc2ccccc12|18|283.22200000000004|2.702300000000001|4.44|0|1|0.3333333333333333|6|2|2|18|0|0.777495004672817|0.3872987987545582|3.4347213431516783|-0.3126315182058167|1|0|False|1|1
43497|2-chloro-N-(2-chloroethyl)-N-(naphthalen-1-ylmethyl)ethanamine|ClCCN(CCCl)Cc1cccc2ccccc12|18|282.21400000000006|4.119400000000003|3.24|1|0|0.3333333333333333|6|2|2|18|0|0.7203321143974825|0.3630579061333063|2.103882289897239|-0.8796402236985944|1|0|False|1|1
43498|[2-[4-[4-[2-[dimethyl(2-sulfanylethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethyl-(2-sulfanylethyl)azanium;dibromide|C[N+](C)(CCS)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCS)cc2)cc1|30|446.6820000000002|3.504200000000002|34.14|4|2|0.4166666666666667|9|2|2|30|0|0.4566636127596369|0.6243598257555255|3.389298855292253|-0.08054660241969|1|0|False|1|1
43499|[2-[4-[4-[2-[dimethyl(2-sulfanylethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethyl-(2-sulfanylethyl)azanium|C[N+](C)(CCS)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCS)cc2)cc1|30|446.6820000000002|3.504200000000002|34.14|4|2|0.4166666666666667|9|2|2|30|0|0.4566636127596369|0.6243598257555255|3.389298855292253|-0.08054660241969|1|0|False|1|1
43500|2-acetylsulfanylethyl-[2-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium;dibromide|CC(=O)SCC[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCSC(C)=O)cc2)cc1|36|530.7560000000003|4.204000000000003|68.28|6|0|0.4285714285714285|11|2|2|36|0|0.4057729943894546|0.5091257331022438|3.353167912093655|0.0139844221066444|0|0|False|1|1
43501|2-acetylsulfanylethyl-[2-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium|CC(=O)SCC[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCSC(C)=O)cc2)cc1|36|530.7560000000003|4.204000000000003|68.28|6|0|0.4285714285714285|11|2|2|36|0|0.4057729943894546|0.5091257331022438|3.353167912093655|0.0139844221066444|0|0|False|1|1
43508|1,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|CC12CCC3c4c(O)cc(O)cc4CCC3C1CCC2=O|21|286.37100000000004|3.5230000000000024|57.53|3|2|0.6111111111111112|0|4|1|21|8|0.7668634054892861|0.3364288984266761|3.714124121872654|2.329064869349009|1|0|False|1|1
43509|(1R,2R)-1,2-dihydrobenzo[a]anthracene-1,2-diol|OC1C=Cc2ccc3cc4ccccc4cc3c2C1O|20|262.308|3.4141000000000026|40.46|2|2|0.1111111111111111|0|4|3|20|4|0.6094202746465475|0.3807012704743947|3.2068871348176007|1.17700141434478|1|0|False|1|1
43510|(3R,4R)-3,4-dihydrobenzo[a]anthracene-3,4-diol|OC1C=Cc2c(ccc3cc4ccccc4cc23)C1O|20|262.308|3.4141000000000026|40.46|2|2|0.1111111111111111|0|4|3|20|4|0.6094202746465475|0.3807012704743947|3.1987584876027464|1.2095073215926295|1|0|False|1|1
43511|(10R,11R)-10,11-dihydrobenzo[a]anthracene-10,11-diol|OC1C=Cc2cc3ccc4ccccc4c3cc2C1O|20|262.308|3.4141000000000026|40.46|2|2|0.1111111111111111|0|4|3|20|4|0.6094202746465475|0.3807012704743947|3.161557691846779|1.26280715121388|1|0|False|1|1
43512|3,4-dihydrobenzo[a]anthracene|C1=Cc2c(ccc3cc4ccccc4cc23)CC1|18|230.31|4.952400000000003|0.0|0|0|0.1111111111111111|0|4|3|18|0|0.479103821446582|0.2582648860801634|2.3296846567611453|0.7276298612665889|1|0|False|1|1
43513|1,2-dihydrobenzo[a]anthracene|C1=Cc2ccc3cc4ccccc4cc3c2CC1|18|230.31|4.952400000000004|0.0|0|0|0.1111111111111111|0|4|3|18|0|0.479103821446582|0.2582648860801634|2.3054128618893497|0.8428033750156445|1|0|False|1|1
43514|6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol;dihydrobromide|CN1CCN(C2Cc3cc(O)c(O)cc3Sc3ccccc32)CC1|24|342.4640000000001|3.093600000000002|46.94|5|2|0.3684210526315789|1|4|2|24|2|0.7800628008721302|0.6012226629213674|3.0296609585214167|0.0495776248278375|1|0|True|1|1
43515|6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol|CN1CCN(C2Cc3cc(O)c(O)cc3Sc3ccccc32)CC1|24|342.4640000000001|3.093600000000002|46.94|5|2|0.3684210526315789|1|4|2|24|2|0.7800628008721302|0.6012226629213674|3.0296609585214167|0.0495776248278375|1|0|True|1|1
43516|(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-methylazanium;chloride|C[NH2+]C1Cc2cc(OC)c(OC)cc2Sc2ccccc21|21|302.41900000000004|2.6454000000000013|35.07|3|1|0.2941176470588235|3|3|2|21|2|0.9464705443539688|0.5073037089505529|3.5031320759669127|-0.0999934802167904|1|0|True|1|1
43517|2,3-dimethoxy-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine|CNC1Cc2cc(OC)c(OC)cc2Sc2ccccc21|21|301.411|3.6716000000000015|30.49|4|1|0.2941176470588235|3|3|2|21|2|0.936754530995999|0.572591379166131|2.8275066913515285|-0.0331835918947428|1|0|True|1|1
43521|1-azabicyclo[2.2.2]oct-2-en-3-yl(diphenyl)methanol|OC(C1=CN2CCC1CC2)(c1ccccc1)c1ccccc1|22|291.394|3.5320000000000027|23.47|2|1|0.3|3|5|2|22|0|0.9348500393070404|0.3745480194823007|3.336256218751261|-0.0440903457198227|1|0|False|1|1
43523|2-(imidazol-1-ylmethyl)-2-phenylhexanenitrile|CCCCC(C#N)(Cn1ccnc1)c1ccccc1|19|253.34900000000005|3.534880000000002|41.61|3|0|0.375|6|2|2|19|2|0.789831976961135|0.462164273265469|3.015430336122198|-1.036916619483258|1|0|False|1|1
43524|2,2-dichloro-2-phenylacetic acid|O=C(O)C(Cl)(Cl)c1ccccc1|12|205.04000000000005|2.4016|37.3|1|1|0.125|2|1|1|12|0|0.7522724348806953|0.2066186874332811|2.3210180037155297|-0.2577212709886667|1|0|False|1|1
43525|2-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]benzoic acid|CC(=O)C(N=Nc1ccccc1C(=O)O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1|28|381.34800000000007|2.2344|156.83999999999995|6|4|0.1111111111111111|6|3|3|28|2|0.3802447186774288|0.513876617120669|3.125534875937052|-0.7804363657252713|1|0|True|1|1
43532|5-hydroxy-4,6-dimethoxy-3H-2-benzofuran-1-one|COc1cc2c(c(OC)c1O)COC2=O|15|210.185|1.0798|64.99000000000001|5|1|0.3|2|2|1|15|0|0.7397003116947616|0.40827664858773|2.5279567585787763|1.6807416753277664|1|0|False|1|1
43534|N-chloro-9H-fluoren-2-amine|ClNc1ccc2c(c1)Cc1ccccc1-2|15|215.683|3.823500000000002|12.03|1|1|0.0769230769230769|1|3|2|15|0|0.608822168865971|0.2150847420119936|2.2478348670556656|-0.3675307979580667|1|0|False|1|1
43535|diethyl-[2-[4-methyl-N-[2-(2-methylphenoxy)ethyl]anilino]-2-oxoethyl]azanium;chloride|CC[NH+](CC)CC(=O)N(CCOc1ccccc1C)c1ccc(C)cc1|26|355.50200000000007|2.6401400000000006|33.980000000000004|2|1|0.4090909090909091|9|2|2|26|0|0.7502817984834763|0.4045866833402536|2.942595980506864|-1.1717126941313654|1|0|False|1|1
43536|2-(diethylamino)-N-[2-(2-methylphenoxy)ethyl]-N-(4-methylphenyl)acetamide|CCN(CC)CC(=O)N(CCOc1ccccc1C)c1ccc(C)cc1|26|354.4940000000001|4.057240000000003|32.78|3|0|0.4090909090909091|9|2|2|26|0|0.6807644611616287|0.4151118397587972|2.0994297002118163|-1.6181007598696355|1|0|False|1|1
43537|[2-[N-[2-(4-chlorophenoxy)ethyl]-2-methylanilino]-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)N(CCOc1ccc(Cl)cc1)c1ccccc1C|26|375.9200000000001|2.985120000000002|33.980000000000004|2|1|0.3809523809523809|9|2|2|26|0|0.7306802488929023|0.4129013649473733|2.970109995259234|-1.2614417476079538|1|0|False|1|1
43538|N-[2-(4-chlorophenoxy)ethyl]-2-(diethylamino)-N-(2-methylphenyl)acetamide|CCN(CC)CC(=O)N(CCOc1ccc(Cl)cc1)c1ccccc1C|26|374.9120000000001|4.402220000000004|32.78|3|0|0.3809523809523809|9|2|2|26|0|0.6516566021288306|0.4226190311274814|2.126943714964188|-1.7078298133462235|1|0|False|1|1
43541|1-[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone|CC(=O)N1CCN=C1SCc1ccc(F)cc1|17|252.314|2.277|32.67|3|0|0.3333333333333333|2|2|1|17|0|0.8085848106958232|0.2584595729627221|2.358614658763635|-1.8900070087147527|1|0|False|1|1
43543|(1-benzyl-4-carboxypiperidin-4-yl)-phenylazanium;chloride|O=C(O)C1([NH2+]c2ccccc2)CCN(Cc2ccccc2)CC1|23|311.4050000000001|2.0008999999999992|57.15|2|2|0.3157894736842105|5|3|2|23|0|0.8305272912995934|0.5121011018610847|2.9748963745811814|-0.383741183958913|1|0|False|1|1
43544|4-anilino-1-benzylpiperidine-4-carboxylic acid|O=C(O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1|23|310.39700000000005|3.217900000000002|52.57|3|2|0.3157894736842105|5|3|2|23|0|0.8901514669455205|0.6235218009447262|1.9766052149945|-0.7305895841172607|1|0|False|1|1
43546|1,2,3,4,5-pentachloro-6-(2-chloroethenyl)benzene|ClC=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|14|310.822|6.1631|0.0|0|0|0.0|1|1|1|14|0|0.4300212902578154|0.1879577570285742|3.164145970307522|-0.0178881024253714|0|0|False|1|1
43547|1-methoxyphenanthrene|COc1cccc2c1ccc1ccccc12|16|208.26|4.0016000000000025|9.23|1|0|0.0666666666666666|1|3|3|16|0|0.5490574435640969|0.1836667125233207|1.4815301447427682|-0.22772947226395|1|0|False|1|1
43548|3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;hydrate;dihydrochloride|CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1|19|317.23|3.8374000000000015|16.130000000000003|2|0|0.1875|4|2|2|19|0|0.8516726555149139|0.3140456275348285|2.238607917883492|-0.6978253137456263|1|0|False|1|1
43551|1,2-diethyl-4-phenylbenzene|CCc1ccc(-c2ccccc2)cc1CC|16|210.32|4.478400000000003|0.0|0|0|0.25|3|2|2|16|0|0.7004157389333603|0.2783798334912825|1.5774929569536835|-0.1886975192577125|1|0|False|1|1
43555|2-anilino-3a,4,7,7a-tetrahydroisoindole-1,3-dione|O=C1C2CC=CCC2C(=O)N1Nc1ccccc1|18|242.278|1.9647|49.41|3|1|0.2857142857142857|2|3|1|18|4|0.6368210408630586|0.3373174030912225|3.1098587609292|-0.4474471273682|1|0|False|1|1
43560|(7S,8S,9S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol|OC1Cc2c(cc3ccc4cccc5ccc2c3c45)C(O)C1O|23|304.345|2.895300000000002|60.69|3|3|0.2|0|5|4|23|6|0.4377855727975619|0.4299959387306346|3.5047431176097543|1.174326764456374|1|0|False|1|1
43562|4-[(4-chlorophenyl)methyl]-8-methoxyisoquinolin-2-ium;methanesulfonate|COc1cccc2c(Cc3ccc(Cl)cc3)c[nH+]cc12|20|284.766|3.9067000000000034|23.37|1|0|0.1176470588235294|3|3|3|20|0|0.7151855661973678|0.2859944946874056|2.850099615020085|-0.202847932975405|1|0|False|1|1
43563|4-[(4-chlorophenyl)methyl]-8-methoxyisoquinoline|COc1cccc2c(Cc3ccc(Cl)cc3)cncc12|20|283.75800000000004|4.487600000000003|22.12|2|0|0.1176470588235294|3|3|3|20|0|0.7065381647171013|0.3386705579164619|1.9611765380970088|-0.374585933313755|1|0|False|1|1
43564|4-[(2,6-dichlorophenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;methanesulfonate|COc1cc2c[nH+]cc(Cc3c(Cl)cccc3Cl)c2cc1OC|23|349.2370000000001|4.568700000000003|32.6|2|0|0.1666666666666666|4|3|3|23|0|0.6912623397659241|0.4173895736535196|3.041060483033005|-0.0944109014505347|1|0|False|1|1
43565|4-[(2,6-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline|COc1cc2cncc(Cc3c(Cl)cccc3Cl)c2cc1OC|23|348.2290000000001|5.149600000000003|31.35|3|0|0.1666666666666666|4|3|3|23|0|0.6534317097085072|0.5061642281063197|2.2028611930921773|-0.270461818607013|0|0|False|1|1
43566|4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;methanesulfonate|COc1cc2c[nH+]cc(Cc3ccc(Cl)c(Cl)c3)c2cc1OC|23|349.2370000000001|4.568700000000003|32.6|2|0|0.1666666666666666|4|3|3|23|0|0.6912623397659241|0.4173895736535196|2.982112080666141|-0.0940375815229695|1|0|False|1|1
43567|4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline|COc1cc2cncc(Cc3ccc(Cl)c(Cl)c3)c2cc1OC|23|348.2290000000001|5.149600000000003|31.35|3|0|0.1666666666666666|4|3|3|23|0|0.6534317097085072|0.5061642281063197|2.143912790725313|-0.2700884986794478|0|0|False|1|1
43568|6,7-dimethoxy-4-[(4-methoxyphenyl)methyl]isoquinolin-2-ium;bromide|COc1ccc(Cc2c[nH+]cc3cc(OC)c(OC)cc23)cc1|23|310.37300000000005|3.270500000000002|41.83|3|0|0.2105263157894736|5|3|3|23|0|0.7261037844389331|0.5357384011366484|2.826760751994813|0.2103561168502478|1|0|False|1|1
43569|6,7-dimethoxy-4-[(4-methoxyphenyl)methyl]isoquinoline|COc1ccc(Cc2cncc3cc(OC)c(OC)cc23)cc1|23|309.365|3.8514000000000026|40.58|4|0|0.2105263157894736|5|3|3|23|0|0.7175415244143558|0.6182392581037198|2.0012614512955107|0.0343051996937695|1|0|False|1|1
43570|4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;methanesulfonate|COc1ccc(Cc2c[nH+]cc3cc(OC)c(OC)cc23)cc1OC|25|340.3990000000001|3.279100000000001|51.06|4|0|0.25|6|3|3|25|0|0.6909295083043976|0.6804916464980378|2.863295006490836|0.286195224920508|1|0|False|1|1
43571|6,7-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium;methanesulfonate|COc1cc2c[nH+]cc(Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC|27|370.4250000000001|3.287700000000002|60.290000000000006|5|0|0.2857142857142857|7|3|3|27|0|0.638699976750353|0.7497529114931405|2.9521789982752686|0.4039165861253593|1|0|False|1|1
43572|6,7-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinoline|COc1cc2cncc(Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC|27|369.41700000000014|3.8686000000000034|59.040000000000006|6|0|0.2857142857142857|7|3|3|27|0|0.6301158434041274|0.6994761254293003|2.2352980266153484|0.2539472863253963|1|0|False|1|1
43573|4-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyisoquinolin-2-ium;methanesulfonate|COc1cc2c[nH+]cc(Cc3ccc4c(c3)OCO4)c2cc1OC|24|324.35600000000005|2.990600000000001|51.06|4|0|0.2105263157894736|4|4|3|24|0|0.7401848883408206|0.646796944116534|3.0282229138801275|0.3657624984377625|1|0|False|1|1
43574|4-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyisoquinoline|COc1cc2cncc(Cc3ccc4c(c3)OCO4)c2cc1OC|24|323.34800000000007|3.571500000000002|49.81|5|0|0.2105263157894736|4|4|3|24|0|0.73445355451683|0.6680050704293197|2.249895001792217|0.1970470361628041|1|0|False|1|1
43575|4-[(4-chlorophenyl)methyl]-6,7,8-trimethoxyisoquinolin-2-ium;bromide|COc1cc2c(Cc3ccc(Cl)cc3)c[nH+]cc2c(OC)c1OC|24|344.8180000000002|3.9239000000000015|41.83|3|0|0.2105263157894736|5|3|3|24|0|0.7040278954578704|0.5558666797601093|2.975643889962869|0.1499080992974666|1|0|False|1|1
43576|4-[(4-chlorophenyl)methyl]-6,7,8-trimethoxyisoquinoline|COc1cc2c(Cc3ccc(Cl)cc3)cncc2c(OC)c1OC|24|343.8100000000002|4.504800000000004|40.58|4|0|0.2105263157894736|5|3|3|24|0|0.6833262138521484|0.6405505098072931|2.205184840189112|-0.0130869532644916|1|0|False|1|1
43577|6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-h]isoquinolin-8-ium;methanesulfonate|Clc1ccc(Cc2c[nH+]cc3c4c(ccc23)OCO4)cc1|21|298.749|3.626800000000002|32.6|2|0|0.1176470588235294|2|4|3|21|0|0.7235664109156762|0.3477584603077993|3.1361475906554954|0.2443206374439667|1|0|False|1|1
43578|6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-h]isoquinoline|Clc1ccc(Cc2cncc3c4c(ccc23)OCO4)cc1|21|297.741|4.207700000000003|31.35|3|0|0.1176470588235294|2|4|3|21|0|0.7099149209992618|0.4224168677030566|2.324081833831673|0.0664258754231571|1|0|False|1|1
43585|2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetic acid|O=C(O)Cc1ccc2c(c1)SCc1ccccc1C2=O|20|284.33600000000007|3.150400000000001|54.37|3|1|0.125|2|3|2|20|0|0.9200874901145958|0.516720700296483|2.2348477791971053|-0.264071196134225|1|0|False|1|1
43590|4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;hydrochloride|CC(C)NCC(O)COc1ccc(O)cc1|16|225.288|1.1298999999999997|61.72|4|3|0.5|6|1|1|16|2|0.6789074207942714|0.4289197333494867|2.353536161652306|-0.1339141973088606|1|0|False|1|1
43595|3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene|COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2|30|416.5140000000002|4.776000000000005|55.38000000000001|6|0|0.5|6|3|2|30|4|0.6757738884325458|0.6518031159722694|3.257934585608176|0.79502632431118|1|0|False|1|1
43598|3-(2-methylfuran-3-yl)sulfanylheptan-4-one|CCCC(=O)C(CC)Sc1ccoc1C|15|226.341|3.8279200000000015|30.21|3|0|0.5833333333333334|6|1|1|15|2|0.6905233694326477|0.2937158886200096|3.3714857206801225|-0.3620459056302864|1|0|False|1|1
43603|1,2-dichloro-4-(2-chlorophenoxy)benzene|Clc1ccc(Oc2ccccc2Cl)cc1Cl|16|273.546|5.4391000000000025|9.23|1|0|0.0|2|2|2|16|0|0.7077758218899376|0.1919853673066554|1.5729638599637177|-1.1520944838135498|0|0|False|1|1
43604|1,2,4-trichloro-5-(4-chlorophenoxy)benzene|Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1|17|307.991|6.092500000000002|9.23|1|0|0.0|2|2|2|17|0|0.6097021897727511|0.1986302931213616|1.6854754198110982|-1.006896908663341|0|0|False|1|1
43610|2-[3-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione|O=C1C2CC=CCC2C(=O)N1c1cccc(OCCN2CCCCC2)c1|26|354.4500000000002|3.0069000000000017|49.85|4|0|0.5238095238095238|5|4|1|26|4|0.602445331938491|0.4370338501601807|2.9833016316261087|-1.183289655873835|1|0|False|1|1
43614|2-pyridin-2-yl-4,5,6,7-tetrahydroisoindole-1,3-dione|O=C1C2=C(CCCC2)C(=O)N1c1ccccn1|17|228.25100000000003|1.8254|50.27|3|0|0.3076923076923077|1|3|1|17|0|0.6888284067791881|0.2600648559807084|2.4063566917306662|-0.887167805121594|1|0|False|1|1
43615|4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-N,N-diethylbenzamide|CCN(CC)C(=O)c1ccc(N2C(=O)C3=C(CCCC3)C2=O)cc1|24|326.3960000000001|2.9124000000000017|57.690000000000005|3|0|0.4210526315789473|4|3|1|24|0|0.7994790075968623|0.3691862132587621|2.305279646699548|-1.0490820001207457|1|0|False|1|1
43616|2-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(N2C(=O)C3=C(CCCC3)C2=O)cc1|27|371.4570000000002|1.5118999999999996|68.12|4|1|0.4761904761904761|7|3|1|27|0|0.5828020616195922|0.5534199184933634|3.282943573174053|-0.3536656082967482|1|0|False|1|1
43618|2-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1cccc(N2C(=O)C3=C(CCCC3)C2=O)c1|27|371.4570000000003|1.5119|68.12|4|1|0.4761904761904761|7|3|1|27|0|0.5828020616195922|0.5534199184933634|3.331459767506038|-0.5252249619520444|1|0|False|1|1
43620|2-[3-(2-piperidin-1-ylethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione|O=C1C2=C(CCCC2)C(=O)N1c1cccc(OCCN2CCCCC2)c1|26|354.4500000000002|3.2951000000000024|49.85|4|0|0.5238095238095238|5|4|1|26|0|0.7615374855112199|0.4378687870813607|2.3389268578847133|-1.0913388747575428|1|0|False|1|1
43621|2-[3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione;chloride|O=C1C2=C(CCCC2)C(=O)N1c1cccc(OCC[NH+]2CCOCC2)c1|26|357.4300000000002|0.7243000000000002|60.28|4|1|0.5|5|4|1|26|0|0.7893976018175075|0.5250553237112635|3.567760258694431|-0.7522722844113883|1|0|False|1|1
43622|2-[3-(2-morpholin-4-ylethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione|O=C1C2=C(CCCC2)C(=O)N1c1cccc(OCCN2CCOCC2)c1|26|356.4220000000002|2.1414|59.08|5|0|0.5|5|4|1|26|0|0.7567906207071484|0.4669575186805895|2.3985873842005034|-1.273711351775004|1|0|False|1|1
43623|2-bromo-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine|COc1ccc([N+](=O)[O-])cc1CNCCBr|16|289.129|2.0879|64.4|4|1|0.4|6|1|1|16|0|0.3767663047204553|0.5125193659921189|2.175373300523157|-1.2285650713322622|1|0|False|1|1
43624|2-bromo-N-[(2-ethoxy-5-nitrophenyl)methyl]ethanamine|CCOc1ccc([N+](=O)[O-])cc1CNCCBr|17|303.15599999999995|2.4780000000000006|64.4|4|1|0.4545454545454545|7|1|1|17|0|0.363636600697076|0.52188030364437|2.211234503280819|-1.4945126765064234|1|0|False|1|1
43625|2-[(2-methoxy-5-nitrophenyl)methylamino]ethanol|COc1ccc([N+](=O)[O-])cc1CNCCO|16|226.232|0.6852999999999998|84.63000000000001|5|2|0.4|6|1|1|16|0|0.4231546936817786|0.4941949292010313|1.9582152585651151|-0.9981422485012436|1|0|False|1|1
43634|(6aS)-6-methyl-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol;iodide|CCC[N+]1(C)CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3|23|310.41700000000003|3.774700000000004|40.46|2|2|0.4|2|4|2|23|4|0.6545466732720954|0.4090779141081792|3.859663877141888|1.6267953715169177|1|0|True|1|1
43635|(6aS)-6-methyl-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol|CCC[N+]1(C)CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3|23|310.41700000000003|3.774700000000004|40.46|2|2|0.4|2|4|2|23|4|0.6545466732720954|0.4090779141081792|3.859663877141888|1.6267953715169177|1|0|True|1|1
43636|12-fluoro-5-methylchrysene|Cc1cc2ccccc2c2cc(F)c3ccccc3c12|20|260.311|5.593720000000004|0.0|0|0|0.0526315789473684|0|4|4|20|0|0.3612358812266967|0.2361225531149152|1.920091657460404|-0.18673712236494|0|0|False|1|1
43637|5-methoxychrysene|COc1cc2ccccc2c2ccc3ccccc3c12|20|258.32|5.154800000000003|9.23|1|0|0.0526315789473684|1|4|4|20|0|0.4286708476733373|0.1716908570799131|1.740029224335375|0.361334930640755|0|0|False|1|1
43640|N-(4-methoxyphenyl)acridin-9-amine|COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|23|300.36100000000005|5.140200000000003|34.15|3|1|0.05|3|4|4|23|0|0.5318669640682183|0.494218502033653|1.6961395467294889|-0.6363671875595521|0|0|True|1|1
43642|hexyl-[2-(2-methyl-4-phenoxyanilino)-2-oxoethyl]azanium;chloride|CCCCCC[NH2+]CC(=O)Nc1ccc(Oc2ccccc2)cc1C|25|341.4750000000001|3.8695200000000014|54.94|2|2|0.3809523809523809|10|2|2|25|0|0.6446424367185439|0.410740978965188|2.6741127746381803|-0.8664719492335919|1|0|False|1|1
43643|2-(hexylamino)-N-(2-methyl-4-phenoxyphenyl)acetamide|CCCCCCNCC(=O)Nc1ccc(Oc2ccccc2)cc1C|25|340.4670000000001|4.895720000000004|50.36|3|2|0.3809523809523809|10|2|2|25|0|0.6051262919778552|0.4934072482988016|1.831432005407411|-1.161993668600656|1|0|False|1|1
43644|2-(dipropylamino)-N-(2-methyl-4-phenylmethoxyphenyl)acetamide;hydrochloride|CCCN(CCC)CC(=O)Nc1ccc(OCc2ccccc2)cc1C|26|354.494|4.634520000000005|41.57000000000001|3|1|0.4090909090909091|10|2|2|26|0|0.6759718655993942|0.4699064731353312|1.8948230445572167|-1.6419787009894928|1|0|False|1|1
43645|2-(dipropylamino)-N-(2-methyl-4-phenylmethoxyphenyl)acetamide|CCCN(CCC)CC(=O)Nc1ccc(OCc2ccccc2)cc1C|26|354.494|4.634520000000005|41.57000000000001|3|1|0.4090909090909091|10|2|2|26|0|0.6759718655993942|0.4699064731353312|1.8948230445572167|-1.6419787009894928|1|0|False|1|1
43646|[2-[2-methyl-4-(phenoxymethyl)anilino]-2-oxoethyl]-propylazanium;chloride|CCC[NH2+]CC(=O)Nc1ccc(COc2ccccc2)cc1C|23|313.42100000000005|2.48592|54.94|2|2|0.3157894736842105|8|2|2|23|0|0.7357450877677836|0.4983942757365364|2.673097814931877|-1.1772737087014264|1|0|False|1|1
43647|N-[2-methyl-4-(phenoxymethyl)phenyl]-2-(propylamino)acetamide|CCCNCC(=O)Nc1ccc(COc2ccccc2)cc1C|23|312.41300000000007|3.512120000000002|50.36|3|2|0.3157894736842105|8|2|2|23|0|0.733411218400726|0.6026781711832737|1.7596208918549543|-1.502653235987861|1|0|False|1|1
43655|8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-3-ol|CN1CCN(C2=Nc3cc(O)ccc3Oc3ccc(Cl)cc32)CC1|24|343.81400000000014|3.477000000000002|48.3|5|1|0.2777777777777778|0|4|2|24|0|0.7952975710504676|0.574908060784458|2.4695144093411887|-0.3423941113693042|1|0|False|1|1
43656|8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepin-3-ol|Oc1ccc2c(c1)N=C(N1CCNCC1)c1cc(Cl)ccc1O2|23|329.787|3.134800000000001|57.09|5|2|0.2352941176470588|0|4|2|23|0|0.7793670003713066|0.5961379662773827|2.5757654905398493|-0.1685777632978913|1|0|False|1|1
43660|N-methyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-amine|CNC1CN(C2c3ccccc3CCc3ccccc32)C1|21|278.399|2.778200000000001|15.27|2|1|0.3684210526315789|2|4|2|21|0|0.9085015160144112|0.3103023679668004|2.218202762929017|-0.2156094899099476|1|0|False|1|1
43661|N-methyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)azetidin-3-amine|CNC1CN(C2c3ccccc3C=Cc3ccccc32)C1|21|276.38300000000004|3.163400000000002|15.27|2|1|0.2631578947368421|2|4|2|21|0|0.9061291684736668|0.3105581915269477|2.4647187780614264|0.0118057132047571|1|0|False|1|1
43662|N,3-dimethyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-amine|CNC1(C)CN(C2c3ccccc3CCc3ccccc32)C1|22|292.42600000000004|3.168300000000002|15.27|2|1|0.4|2|4|2|22|0|0.914411973133913|0.3160041912588728|2.5389343461977454|-0.0010930105910409|1|0|False|1|1
43663|N-methyl-1-[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-yl]methanamine|CNCC1CN(C2c3ccccc3CCc3ccccc32)C1|22|292.42600000000004|3.025800000000001|15.27|2|1|0.4|3|4|2|22|0|0.935264061215042|0.340970201118389|2.2819308091098343|0.0795575593111682|1|0|False|1|1
43664|N-(4-chlorophenyl)acridin-9-amine|Clc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|22|304.78000000000003|5.785000000000004|24.92|2|1|0.0|2|4|4|22|0|0.4743968928389266|0.3474467467680781|1.6976772033406036|-0.9064946256579952|0|0|True|1|1
43665|1,2,4-trichloro-3-propan-2-ylbenzene|CC(C)c1c(Cl)ccc(Cl)c1Cl|12|223.53|4.770200000000002|0.0|0|0|0.3333333333333333|1|1|1|12|0|0.6017221578096332|0.1720533915524503|2.1182755564450577|-0.6138009039153833|1|0|False|1|1
43666|1,3,4-trichloro-2,5-dimethoxybenzene|COc1cc(Cl)c(OC)c(Cl)c1Cl|13|241.501|3.6640000000000015|18.46|2|0|0.25|2|1|1|13|0|0.7357474658215207|0.1850756532204604|2.095328437791631|-0.2606506713507385|1|0|False|1|1
43667|2,5,7-trimethyl-3,4-dihydro-1H-pyrimido[1,6-a]indole|Cc1ccc2c(c1)c(C)c1n2CN(C)CC1|16|214.31199999999995|2.7035400000000003|8.17|2|0|0.4285714285714285|0|3|2|16|0|0.6543438739598362|0.1837436827383561|2.6632284753483333|-0.7886763168695438|1|0|True|1|1
43668|2,3,5-trimethyl-3,4-dihydro-1H-pyrimido[1,6-a]indole|Cc1c2n(c3ccccc13)CN(C)C(C)C2|16|214.31199999999995|2.783620000000001|8.17|2|0|0.4285714285714285|0|3|2|16|2|0.6544039327269386|0.1838829941551142|3.2759038539599983|-0.2016006996173562|1|0|True|1|1
43669|2-(3,5-dimethyl-1H-indol-2-yl)-N,N-dimethylethanamine|Cc1ccc2[nH]c(CCN(C)C)c(C)c2c1|16|216.328|2.888840000000001|19.03|1|1|0.4285714285714285|3|2|2|16|0|0.8355457765004021|0.2744900298796141|2.2521250487749054|-0.5431950719647934|1|0|True|1|1
43670|2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetic acid|CC(Cc1cccc(C(F)(F)F)c1)NCC(=O)O|18|261.24299999999994|2.3106|49.33|2|2|0.4166666666666667|5|1|1|18|2|0.854741340761666|0.3335947600606821|2.4705011892189663|-0.8139951792246888|1|0|False|1|1
43671|2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]acetic acid|COC(CNCC(=O)O)c1cccc(C(F)(F)F)c1|19|277.242|2.0670999999999995|58.56|3|2|0.4166666666666667|6|1|1|19|2|0.83538473010905|0.4346647761297156|2.7468253176112967|-0.5591904296670946|1|0|False|1|1
43672|(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O|36|517.5640000000003|-0.2402999999999968|156.43|7|3|0.4782608695652174|6|4|1|36|8|0.3448074018268864|0.3764542242449274|3.945551997727616|0.0272428130778222|0|0|False|1|1
43674|(7S,8R,9R,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol|OC1c2cc3ccc4cccc5ccc(c2C(O)C(O)C1O)c3c45|24|320.34400000000005|2.386200000000001|80.92|4|4|0.2|0|5|4|24|8|0.3750731032085882|0.4009892578932456|3.665368873342153|0.990123005000108|1|0|False|1|1
43675|(7R,8S,9R,10R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol|OC1c2cc3ccc4cccc5ccc(c2C(O)C(O)C1O)c3c45|24|320.34400000000005|2.386200000000001|80.92|4|4|0.2|0|5|4|24|8|0.3750731032085882|0.4009892578932456|3.665368873342153|0.990123005000108|1|0|False|1|1
43676|(7R,8S,9S,10S)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9,10-tetrol|OC1c2cc3ccc4cccc5ccc(c2C(O)C(O)C1O)c3c45|24|320.34400000000005|2.386200000000001|80.92|4|4|0.2|0|5|4|24|8|0.3750731032085882|0.4009892578932456|3.665368873342153|0.990123005000108|1|0|False|1|1
43679|(3R,4R)-4-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one|COc1cc(CC2C(=O)OCC2(O)Cc2ccc(O)c(OC)c2)ccc1O|27|374.38900000000007|1.8042999999999991|105.45000000000002|7|3|0.35|6|3|2|27|4|0.6622943571912767|0.6044413521815891|3.437284622219093|1.1364809656639814|1|0|False|1|1
43702|4-(5,5-dimethyl-1-phenylpyrazolidin-3-ylidene)-5-methyloxolane-2,3-dione|CC1OC(=O)C(=O)C1=C1CC(C)(C)N(c2ccccc2)N1|21|286.331|1.9484|58.64000000000001|5|1|0.375|1|3|1|21|2|0.4856014976973862|0.412196344316287|3.6461196356486094|0.3375698791181523|1|0|False|1|1
43705|2-[2-(4-acetamidophenyl)sulfonylhydrazinyl]-2-oxoacetic acid|CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C(=O)O)cc1|20|301.28000000000003|-0.9608999999999994|141.67|5|4|0.1|4|1|1|20|0|0.4165926540535697|0.3107428900263949|2.0784499027934693|-1.43852073613579|1|0|False|1|1
43706|N-[(4-aminophenyl)methylsulfonyl]-N'-(4-aminophenyl)sulfonyloxamide|Nc1ccc(CS(=O)(=O)NC(=O)C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1|27|412.4490000000002|-0.6978999999999984|178.51999999999998|8|4|0.0666666666666666|5|2|2|27|0|0.3675783828323852|0.3229806955421018|2.4643255403417097|-0.8737719616030257|0|0|True|1|1
43709|3-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]propanoic acid|COc1ccc(Cl)cc1C(=O)NCCc1ccc(CCC(=O)O)cc1|25|361.82500000000016|3.338300000000002|75.63|3|2|0.2631578947368421|8|2|2|25|0|0.7557301792330461|0.6720764867306096|1.7802879394733466|-0.6954216725610358|1|0|False|1|1
43711|4,5-dichloro-2-(2,4,5-trichlorophenoxy)phenol|Oc1cc(Cl)c(Cl)cc1Oc1cc(Cl)c(Cl)cc1Cl|19|358.43500000000006|6.451500000000002|29.46|2|1|0.0|2|2|2|19|0|0.6250208970055458|0.3886216275235726|2.1422525634340204|-0.1147686730925157|0|0|False|1|1
43712|N-[4-[(2R,3S)-3-phenyloxiran-2-yl]phenyl]acetamide|CC(=O)Nc1ccc(C2OC2c2ccccc2)cc1|19|253.301|3.457600000000002|41.63|2|1|0.1875|3|3|2|19|4|0.8510206778095312|0.4126281562004953|2.553326764744749|-0.1394420086973578|1|0|False|1|1
43713|N-[4-[(2R,3R)-3-phenyloxiran-2-yl]phenyl]acetamide|CC(=O)Nc1ccc(C2OC2c2ccccc2)cc1|19|253.301|3.457600000000002|41.63|2|1|0.1875|3|3|2|19|4|0.8510206778095312|0.4126281562004953|2.553326764744749|-0.1394420086973578|1|0|False|1|1
43714|N-(2,4-dimethylphenyl)-3-methyl-1,3-thiazol-2-imine|Cc1ccc(N=c2sccn2C)c(C)c1|15|218.325|2.9358400000000016|17.29|3|0|0.25|1|2|2|15|0|0.7000078373699135|0.2863725283111337|2.463139712210511|-2.066134849392527|1|0|False|1|1
43720|2-anthracen-9-yloxirane|c1ccc2c(C3CO3)c3ccccc3cc2c1|17|220.271|4.064300000000002|12.53|1|0|0.125|1|4|3|17|2|0.4446981636166202|0.2013213916189351|2.4175570373753|0.0520980546150941|1|0|False|1|1
43722|2-(4-aminophenyl)-2-methoxy-2-phenylacetonitrile|COC(C#N)(c1ccccc1)c1ccc(N)cc1|18|238.29|2.68238|59.03999999999999|3|1|0.1333333333333333|3|2|2|18|2|0.8361909321115502|0.5381802485494123|2.908651528585482|-0.4154604081418111|1|0|False|1|1
43723|[4-(1-amino-1-oxo-2-phenylbutan-2-yl)phenyl]azanium;chloride|CCC(C(N)=O)(c1ccccc1)c1ccc([NH3+])cc1|19|255.341|1.7414|70.73|1|2|0.1875|4|2|2|19|2|0.857971308887527|0.4029683049800748|3.343079735779145|-0.2759764686032789|1|0|False|1|1
43724|2-(4-aminophenyl)-2-phenylbutanamide|CCC(C(N)=O)(c1ccccc1)c1ccc(N)cc1|19|254.333|2.4502000000000006|69.11|2|2|0.1875|4|2|2|19|2|0.8227373809888543|0.4866634435562446|2.560032711105705|-0.2854074086913421|1|0|False|1|1
43725|but-2-enedioic acid;2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine|COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1|22|318.339|3.201500000000001|56.84|4|1|0.5333333333333333|9|1|1|22|0|0.432027738820179|0.4491240261893287|2.459930671184236|-0.6907125105073679|1|0|False|1|1
43726|N,N'-di(acridin-9-yl)pentane-1,5-diamine|c1ccc2c(NCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1|35|456.5930000000002|7.783700000000006|49.84|4|2|0.1612903225806451|8|6|6|35|0|0.1812829501027392|0.4860790309641107|2.025664931941675|-0.2682170119480828|0|1|True|1|1
43727|N,N'-di(acridin-9-yl)heptane-1,7-diamine|c1ccc2c(NCCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1|37|484.64700000000016|8.563900000000002|49.84|4|2|0.2121212121212121|10|6|6|37|0|0.1509971555065159|0.3803955896854253|2.04840772376852|-0.2537187950860243|0|1|True|1|1
43735|2-[(4-chlorophenyl)methylideneamino]oxy-N,N-diethylethanamine|CCN(CC)CCON=Cc1ccc(Cl)cc1|17|254.761|3.032300000000002|24.83|3|0|0.4615384615384615|7|1|1|17|0|0.4245087070140166|0.2874202918486535|2.224255043379019|-1.5581125782910534|1|0|False|1|1
43758|1-(4-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethoxy]methanimine;dihydrochloride|CN1CCN(CCON=Cc2ccc(Cl)cc2)CC1|19|281.7870000000001|1.9379|28.07|4|0|0.5|5|2|1|19|0|0.4690374331426741|0.3468587413857599|2.1630799924755664|-1.5090670080944686|1|0|False|1|1
43759|1-(4-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethoxy]methanimine|CN1CCN(CCON=Cc2ccc(Cl)cc2)CC1|19|281.7870000000001|1.9379|28.07|4|0|0.5|5|2|1|19|0|0.4690374331426741|0.3468587413857599|2.1630799924755664|-1.5090670080944686|1|0|False|1|1
43760|1-(4-chlorophenyl)-N-[2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]methanimine;dihydrochloride|Clc1ccc(C=NOCCN2CCN(CCc3ccccc3)CC2)cc1|26|371.912|3.5508000000000024|28.07|4|0|0.3809523809523809|8|3|2|26|0|0.4033078620376338|0.5295008674262653|2.090124794158964|-1.1212314297695962|1|0|False|1|1
43761|1-(4-chlorophenyl)-N-[2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]methanimine|Clc1ccc(C=NOCCN2CCN(CCc3ccccc3)CC2)cc1|26|371.912|3.5508000000000024|28.07|4|0|0.3809523809523809|8|3|2|26|0|0.4033078620376338|0.5295008674262653|2.090124794158964|-1.1212314297695962|1|0|False|1|1
43772|anthracene-1,5-disulfonic acid|O=S(=O)(O)c1cccc2cc3c(S(=O)(=O)O)cccc3cc12|22|338.362|2.4864000000000006|108.74|4|2|0.0|2|3|3|22|0|0.5487228664272982|0.7025589511296612|2.238138741802141|-0.2627972396454227|1|0|False|1|1
43773|anthracene-1,8-disulfonic acid|O=S(=O)(O)c1cccc2cc3cccc(S(=O)(=O)O)c3cc12|22|338.3620000000001|2.4864000000000006|108.74|4|2|0.0|2|3|3|22|0|0.5487228664272982|0.7025589511296612|2.2374648956482943|-0.3029130853777863|1|0|False|1|1
43777|1-fluoro-4-methylchrysene|Cc1ccc(F)c2ccc3c4ccccc4ccc3c12|20|260.31100000000004|5.593720000000004|0.0|0|0|0.0526315789473684|0|4|4|20|0|0.3612358812266967|0.2361225531149152|1.944312877619556|-0.55999488900571|0|0|False|1|1
43788|7-nitro-3-oxido-4-(4-propylpiperazin-1-yl)-2,1,3-benzoxadiazol-3-ium|CCCN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1|22|307.3100000000001|0.9014000000000004|102.59|7|0|0.5384615384615384|4|3|2|22|0|0.4694412124602483|0.4953317259354584|2.8079243497425885|-1.504866828057082|1|0|False|1|1
43789|2-[4-(7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)piperazin-1-yl]ethanol|O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)c2c1no[n+]2[O-]|22|309.282|-0.5162999999999998|122.82|8|1|0.5|4|3|2|22|0|0.4546198807395604|0.479203238659776|2.865993332372861|-1.3560630925528638|1|0|False|1|1
43790|4-(aziridin-1-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium|O=[N+]([O-])c1ccc(N2CC2)c2c1no[n+]2[O-]|16|222.16|0.1893999999999999|99.12|6|0|0.25|2|3|2|16|0|0.3109858152218646|0.4424788862981547|2.969632741082597|-1.4391915039024374|1|0|False|1|1
43791|7-nitro-3-oxido-4-(4-phenylpiperazin-1-yl)-2,1,3-benzoxadiazol-3-ium|O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)c2c1no[n+]2[O-]|25|341.3270000000001|1.696|102.59|7|0|0.25|3|4|3|25|0|0.4056188287519442|0.5434155874088967|2.603683928484333|-1.2955574422148797|1|0|False|1|1
43792|4-[4-(4-methoxyphenyl)piperazin-1-yl]-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium|COc1ccc(N2CCN(c3ccc([N+](=O)[O-])c4no[n+]([O-])c34)CC2)cc1|27|371.3530000000002|1.7045999999999997|111.82|8|0|0.2941176470588235|4|4|3|27|0|0.3869573415682784|0.5054057749119977|2.6257449428570023|-1.1959198694864368|1|0|True|1|1
43793|4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium|COc1cccc(N2CCN(c3ccc([N+](=O)[O-])c4no[n+]([O-])c34)CC2)c1|27|371.3530000000002|1.7046|111.82|8|0|0.2941176470588235|4|4|3|27|0|0.3869573415682784|0.5054057749119977|2.6751379498500114|-1.3185599293876222|1|0|False|1|1
43794|4-[4-(3-methylphenyl)piperazin-1-yl]-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium|Cc1cccc(N2CCN(c3ccc([N+](=O)[O-])c4no[n+]([O-])c34)CC2)c1|26|355.35400000000016|2.00442|102.59|7|0|0.2941176470588235|3|4|3|26|0|0.4020656696031116|0.5534568371869267|2.687199136033307|-1.4415970289215694|1|0|False|1|1
43795|4-(4-benzylpiperazin-1-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium|O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c2c1no[n+]2[O-]|26|355.35400000000016|1.6916|102.59|7|0|0.2941176470588235|4|4|3|26|0|0.3984759199069429|0.5803863002779113|2.5723556433098143|-1.398647133274077|1|0|False|1|1
43807|3-[methoxy(phenyl)methyl]-1-methylindole-2-carboxylic acid|COC(c1ccccc1)c1c(C(=O)O)n(C)c2ccccc12|22|295.338|3.612300000000002|51.46|3|1|0.1666666666666666|4|3|3|22|2|0.7996105070189833|0.6477913074323537|2.6650601750043776|-0.3018740538509363|1|0|True|1|1
43808|3-[ethoxy(phenyl)methyl]-1-methylindole-2-carboxylic acid|CCOC(c1ccccc1)c1c(C(=O)O)n(C)c2ccccc12|23|309.365|4.002400000000003|51.46|3|1|0.2105263157894736|5|3|3|23|2|0.7746889110997848|0.6746764617688349|2.719756216674256|-0.3245135624318956|1|0|True|1|1
43810|2,4-dinitro-N-[(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)methylideneamino]aniline|O=[N+]([O-])c1ccc(NN=Cc2c3c(cn2-c2ccccc2)CCCC3)c([N+](=O)[O-])c1|30|405.4140000000002|4.618500000000004|115.60000000000002|7|1|0.1904761904761904|6|4|3|30|0|0.3649170894337025|0.7392707002100581|2.7265438001800515|-1.4308667549904706|1|1|False|1|1
43815|(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine|Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1|24|329.3710000000001|3.326500000000002|39.72|4|1|0.3684210526315789|4|4|2|24|4|0.9339413767145556|0.6628299171251656|2.985793544544437|-0.1216578215685208|1|0|False|1|1
43816|N-[4-(1-adamantyl)phenyl]pyridine-4-carboxamide;hydrochloride|O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccncc1|25|332.447|4.801700000000004|41.99|2|1|0.4545454545454545|3|6|2|25|0|0.8768520650677515|0.4510894364443202|3.3144672920764107|-0.9323026977789002|1|0|False|1|1
43817|N-[4-(1-adamantyl)phenyl]pyridine-4-carboxamide|O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccncc1|25|332.447|4.801700000000004|41.99|2|1|0.4545454545454545|3|6|2|25|0|0.8768520650677515|0.4510894364443202|3.3144672920764107|-0.9323026977789002|1|0|False|1|1
43818|N-[1-(1-adamantyl)ethyl]pyridine-4-carboxamide;hydrochloride|CC(NC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2|21|284.4030000000001|3.4163000000000023|41.99|2|1|0.6666666666666666|3|5|1|21|2|0.9238163255657768|0.3028126859213121|3.922605284997113|-0.8082478695783955|1|0|False|1|1
43819|N-[1-(1-adamantyl)ethyl]pyridine-4-carboxamide|CC(NC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2|21|284.4030000000001|3.4163000000000023|41.99|2|1|0.6666666666666666|3|5|1|21|2|0.9238163255657768|0.3028126859213121|3.922605284997113|-0.8082478695783955|1|0|False|1|1
43820|N-(1-adamantylmethyl)pyridine-4-carboxamide;hydrochloride|O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccncc1|20|270.376|3.027800000000002|41.99|2|1|0.6470588235294118|3|5|1|20|0|0.9169937377908384|0.2975209849970429|3.423973350286942|-0.827067748510055|1|0|False|1|1
43821|N-(1-adamantylmethyl)pyridine-4-carboxamide|O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccncc1|20|270.376|3.027800000000002|41.99|2|1|0.6470588235294118|3|5|1|20|0|0.9169937377908384|0.2975209849970429|3.423973350286942|-0.827067748510055|1|0|False|1|1
43822|N-[2-(1-adamantyl)ethyl]pyridine-4-carboxamide;hydrochloride|O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccncc1|21|284.403|3.417900000000002|41.99|2|1|0.6666666666666666|4|5|1|21|0|0.920214014325731|0.3192209859816516|3.464996877056236|-0.7326063965578572|1|0|False|1|1
43823|N-[2-(1-adamantyl)ethyl]pyridine-4-carboxamide|O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccncc1|21|284.403|3.417900000000002|41.99|2|1|0.6666666666666666|4|5|1|21|0|0.920214014325731|0.3192209859816516|3.464996877056236|-0.7326063965578572|1|0|False|1|1
43824|N-(1-adamantyl)-1-oxidopyridin-1-ium-4-carboxamide;hydrochloride|O=C(NC12CC3CC(CC(C3)C1)C2)c1cc[n+]([O-])cc1|20|272.348|2.0186|56.040000000000006|2|1|0.625|2|5|1|20|0|0.661207499718974|0.2930387924175118|3.827980894233352|-1.0252585918176005|1|0|False|1|1
43825|N-(1-adamantyl)-1-oxidopyridin-1-ium-4-carboxamide|O=C(NC12CC3CC(CC(C3)C1)C2)c1cc[n+]([O-])cc1|20|272.348|2.0186|56.040000000000006|2|1|0.625|2|5|1|20|0|0.661207499718974|0.2930387924175118|3.827980894233352|-1.0252585918176005|1|0|False|1|1
43826|N-[4-(1-adamantyl)phenyl]-1-oxidopyridin-1-ium-4-carboxamide;hydrochloride|O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc[n+]([O-])cc1|26|348.446|4.040100000000003|56.040000000000006|2|1|0.4545454545454545|3|6|2|26|0|0.6721590585650192|0.4914540675118928|3.642730264698149|-0.9458439508938656|1|0|False|1|1
43827|N-[4-(1-adamantyl)phenyl]-1-oxidopyridin-1-ium-4-carboxamide|O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc[n+]([O-])cc1|26|348.446|4.040100000000003|56.040000000000006|2|1|0.4545454545454545|3|6|2|26|0|0.6721590585650192|0.4914540675118928|3.642730264698149|-0.9458439508938656|1|0|False|1|1
43830|N-(1-adamantylmethyl)-1-oxidopyridin-1-ium-4-carboxamide;hydrochloride|O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc[n+]([O-])cc1|21|286.375|2.2662000000000004|56.040000000000006|2|1|0.6470588235294118|3|5|1|21|0|0.684280293134364|0.3225020602074955|3.815823525553164|-0.8488442975699574|1|0|False|1|1
43831|N-(1-adamantylmethyl)-1-oxidopyridin-1-ium-4-carboxamide|O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc[n+]([O-])cc1|21|286.375|2.2662000000000004|56.040000000000006|2|1|0.6470588235294118|3|5|1|21|0|0.684280293134364|0.3225020602074955|3.815823525553164|-0.8488442975699574|1|0|False|1|1
43832|N-[2-(1-adamantyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide;hydrochloride|O=C(NCCC12CC3CC(CC(C3)C1)C2)c1cc[n+]([O-])cc1|22|300.402|2.6563000000000008|56.040000000000006|2|1|0.6666666666666666|4|5|1|22|0|0.6863047169956251|0.3467142252663545|3.839728699728936|-0.7576868002946817|1|0|False|1|1
43833|N-[2-(1-adamantyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide|O=C(NCCC12CC3CC(CC(C3)C1)C2)c1cc[n+]([O-])cc1|22|300.402|2.6563000000000008|56.040000000000006|2|1|0.6666666666666666|4|5|1|22|0|0.6863047169956251|0.3467142252663545|3.839728699728936|-0.7576868002946817|1|0|False|1|1
43834|2-(3-ethoxy-5-phenylphenyl)acetic acid|CCOc1cc(CC(=O)O)cc(-c2ccccc2)c1|19|256.301|3.3794000000000013|46.53|2|1|0.1875|5|2|2|19|0|0.8916303750472708|0.4601014196305509|1.7001591999347738|-0.4476819750510422|1|0|False|1|1
43835|2-(3-phenyl-5-propoxyphenyl)acetic acid|CCCOc1cc(CC(=O)O)cc(-c2ccccc2)c1|20|270.328|3.7695000000000025|46.53|2|1|0.2352941176470588|6|2|2|20|0|0.8687417169470297|0.4718958896429694|1.7586396820311148|-0.3893324126745901|1|0|False|1|1
43836|2-[3-(2-methylpropoxy)-5-phenylphenyl]acetic acid|CC(C)COc1cc(CC(=O)O)cc(-c2ccccc2)c1|21|284.355|4.015500000000003|46.53|2|1|0.2777777777777778|6|2|2|21|0|0.8712535969905983|0.4794740431254485|1.84390698418706|-0.3157953938153938|1|0|False|1|1
43837|2-(3-pentoxy-5-phenylphenyl)acetic acid|CCCCCOc1cc(CC(=O)O)cc(-c2ccccc2)c1|22|298.382|4.549700000000003|46.53|2|1|0.3157894736842105|8|2|2|22|0|0.7272016900872137|0.4700297496951255|1.7921936868570878|-0.2261268715247954|1|0|False|1|1
43838|2-[3-(4-chlorophenyl)-5-ethoxyphenyl]acetic acid|CCOc1cc(CC(=O)O)cc(-c2ccc(Cl)cc2)c1|20|290.746|4.032800000000003|46.53|2|1|0.1875|5|2|2|20|0|0.9040190551785212|0.4785308925923261|1.7828372239628685|-0.6757233520249398|1|0|False|1|1
43839|2-[3-butoxy-5-(4-chlorophenyl)phenyl]acetic acid|CCCCOc1cc(CC(=O)O)cc(-c2ccc(Cl)cc2)c1|22|318.8|4.813000000000004|46.53|2|1|0.2777777777777778|7|2|2|22|0|0.7448828897297693|0.4964862575678846|1.847300528402636|-0.521224958233991|1|0|False|1|1
43840|2-[3-(4-chlorophenyl)-5-(2-methylpropoxy)phenyl]acetic acid|CC(C)COc1cc(CC(=O)O)cc(-c2ccc(Cl)cc2)c1|22|318.8|4.668900000000003|46.53|2|1|0.2777777777777778|6|2|2|22|0|0.8415896466575243|0.4975101402662356|1.919889813681083|-0.5291005811205577|1|0|False|1|1
43841|2-[3-(4-chlorophenyl)-5-pentoxyphenyl]acetic acid|CCCCCOc1cc(CC(=O)O)cc(-c2ccc(Cl)cc2)c1|23|332.827|5.2031000000000045|46.53|2|1|0.3157894736842105|8|2|2|23|0|0.675404565906396|0.4867548077085589|1.8680377611395127|-0.434056551655413|0|0|False|1|1
43842|2-[3-(2,4-dichlorophenyl)-5-methoxyphenyl]acetic acid|COc1cc(CC(=O)O)cc(-c2ccc(Cl)cc2Cl)c1|20|311.164|4.296100000000003|46.53|2|1|0.1333333333333333|4|2|2|20|0|0.915648787550972|0.4772019300705252|1.9052757953914377|-0.52457621776189|1|0|False|1|1
43843|2-[3-(4-fluorophenyl)-5-methoxyphenyl]acetic acid|COc1cc(CC(=O)O)cc(-c2ccc(F)cc2)c1|19|260.264|3.128400000000001|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9182333954681178|0.4502197166072434|1.7265676663111655|-0.5168471911686735|1|0|False|1|1
43844|2-[3-(4-chlorophenyl)-5-methoxyphenyl]ethanol|COc1cc(CCO)cc(-c2ccc(Cl)cc2)c1|18|262.736|3.5504000000000024|29.46|2|1|0.2|4|2|2|18|0|0.9131147196849536|0.4030031195155622|1.751864294770197|-0.1595702394478277|1|0|False|1|1
43845|3-[3-(4-chlorophenyl)-5-methoxyphenyl]propanoic acid|COc1cc(CCC(=O)O)cc(-c2ccc(Cl)cc2)c1|20|290.74600000000004|4.032800000000003|46.53|2|1|0.1875|5|2|2|20|0|0.9040190551785212|0.4785308925923261|1.7333001360507776|-0.18782170348764|1|0|False|1|1
43848|3-(4-chlorophenyl)-5-methoxybenzoic acid|COc1cc(C(=O)O)cc(-c2ccc(Cl)cc2)c1|18|262.692|3.7138000000000018|46.53|2|1|0.0714285714285714|3|2|2|18|0|0.9170868691194396|0.4292650670220844|1.6120477336842232|-0.5628452139998222|1|0|False|1|1
43849|3-methyl-5-phenylmethoxy-N'-propan-2-yl-1H-indole-2-carbohydrazide|Cc1c(C(=O)NNC(C)C)[nH]c2ccc(OCc3ccccc3)cc12|25|337.423|3.698120000000002|66.15|3|3|0.25|6|3|3|25|0|0.6009769284629843|0.6730763802459377|2.2628711711712253|-1.0266750885852842|1|0|True|1|1
43850|2-[3-(4-chlorophenyl)-5-propoxyphenyl]acetic acid|CCCOc1cc(CC(=O)O)cc(-c2ccc(Cl)cc2)c1|21|304.773|4.422900000000003|46.53|2|1|0.2352941176470588|6|2|2|21|0|0.8588364332183176|0.4901861933728543|1.8378357977463795|-0.6092932270486094|1|0|False|1|1
43853|4-hydroxynaphthalene-2,7-disulfonic acid|O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1|19|304.301|1.0388000000000002|128.97|5|3|0.0|2|2|2|19|0|0.7066598306440867|0.5379815369584555|2.3228381742937483|-0.0320907166147525|1|0|False|1|1
43857|N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N-dimethylmethanimidamide|COc1ccc(CCN=CN(C)C)cc1OC|17|236.315|1.8362|34.06|3|0|0.4615384615384615|6|1|1|17|0|0.5580275987067078|0.3000838042010729|2.2893975147374483|-0.0760936156962117|1|0|False|1|1
43876|(4-fluorophenyl)-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]methanone|O=C(c1ccc(F)cc1)C1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1|36|514.5880000000001|7.432200000000005|23.550000000000004|4|0|0.3214285714285714|6|5|3|36|0|0.2521134429591905|0.6012517041877347|2.4789373932571763|-1.4694726614770866|0|0|False|1|1
43877|5,5-bis[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione|O=C1NC(=O)C(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)N1|27|388.267|3.8072000000000017|58.2|2|2|0.1764705882352941|2|3|2|27|0|0.6074084564351314|0.4802592858675878|2.544375276906514|-0.5303777951973887|1|0|False|1|1
43879|N-[(7-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-en-1-amine|C=CCNCC1Cc2cccc(OC)c2O1|16|219.284|1.7742999999999998|30.49|3|1|0.3846153846153846|5|2|1|16|2|0.6045417292850458|0.3389289902858885|2.9171589041272235|-0.0465219511752375|1|0|False|1|1
43880|[(2,4-dichlorophenyl)methylideneamino]urea|NC(=O)NN=Cc1ccc(Cl)cc1Cl|14|232.07|1.9956|67.48|2|2|0.0|2|1|1|14|0|0.5937614599436686|0.2927460817260972|2.095925120105093|-2.2386524022898926|1|0|False|1|1
43883|trimethyl-[2-[[2-[2-(trimethylazaniumyl)ethylcarbamoyl]benzoyl]amino]ethyl]azanium;diiodide|C[N+](C)(C)CCNC(=O)c1ccccc1C(=O)NCC[N+](C)(C)C|24|336.4800000000002|0.5586000000000024|58.2|2|2|0.5555555555555556|8|1|1|24|0|0.6816792109191254|0.3527852539341627|2.5586491501438644|-0.3003843596728666|1|0|False|1|1
43884|trimethyl-[2-[[2-[2-(trimethylazaniumyl)ethylcarbamoyl]benzoyl]amino]ethyl]azanium|C[N+](C)(C)CCNC(=O)c1ccccc1C(=O)NCC[N+](C)(C)C|24|336.4800000000002|0.5586000000000024|58.2|2|2|0.5555555555555556|8|1|1|24|0|0.6816792109191254|0.3527852539341627|2.5586491501438644|-0.3003843596728666|1|0|False|1|1
43885|trimethyl-[2-[[4-[2-(trimethylazaniumyl)ethylcarbamoyl]benzoyl]amino]ethyl]azanium;diiodide|C[N+](C)(C)CCNC(=O)c1ccc(C(=O)NCC[N+](C)(C)C)cc1|24|336.4800000000001|0.5586000000000024|58.2|2|2|0.5555555555555556|8|1|1|24|0|0.6816792109191255|0.3527852539341627|2.4524275155284805|-0.2375971153934083|1|0|False|1|1
43886|trimethyl-[2-[[4-[2-(trimethylazaniumyl)ethylcarbamoyl]benzoyl]amino]ethyl]azanium|C[N+](C)(C)CCNC(=O)c1ccc(C(=O)NCC[N+](C)(C)C)cc1|24|336.4800000000001|0.5586000000000024|58.2|2|2|0.5555555555555556|8|1|1|24|0|0.6816792109191255|0.3527852539341627|2.4524275155284805|-0.2375971153934083|1|0|False|1|1
43908|[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]azanium;chloride|[NH3+]CC(O)c1cccc(C(F)(F)F)c1|14|206.18699999999995|0.9807000000000006|47.870000000000005|1|2|0.3333333333333333|2|1|1|14|2|0.7440920670197623|0.2181269292365239|3.242264321892163|-0.923748600495364|1|0|False|1|1
43909|ethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]azanium;chloride|CC[NH2+]CC(O)c1cccc(C(F)(F)F)c1|16|234.241|1.3221000000000005|36.84|1|2|0.4545454545454545|4|1|1|16|2|0.8096727745904341|0.2406907564742085|3.640640812815096|-0.8161858594649936|1|0|False|1|1
43910|2-(ethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol|CCNCC(O)c1cccc(C(F)(F)F)c1|16|233.23299999999995|2.348300000000001|32.26|2|2|0.4545454545454545|4|1|1|16|2|0.8362443557907823|0.2836272158364827|2.453165678646938|-0.8371346763688686|1|0|False|1|1
43911|(4-hydroxy-3-methylphenyl)-(3-methylphenyl)methanone|Cc1cccc(C(=O)c2ccc(O)c(C)c2)c1|17|226.275|3.2400400000000023|37.3|2|1|0.1333333333333333|2|2|2|17|0|0.7980347896148591|0.3604147032242411|1.7024030793855651|-0.386950511244947|1|0|False|1|1
43916|sodium;(5,6-dimethyl-1,3-dioxoinden-2-ylidene)-dioxidoazanium;hydrate|Cc1cc2c(=O)c(=[N+]([O-])[O-])c(=O)c2cc1C|16|218.188|-0.1795600000000003|83.27000000000001|4|0|0.1818181818181818|0|2|2|16|0|0.5740555915800306|0.4115557194640902|3.0652462775461338|-0.2338618775166|1|0|False|1|1
43918|N-[4-[2-(2-benzhydryloxyethylamino)propoxy]phenyl]acetamide;oxalic acid|CC(=O)Nc1ccc(OCC(C)NCCOC(c2ccccc2)c2ccccc2)cc1|31|418.537|4.808100000000004|59.59|4|2|0.2692307692307692|11|3|3|31|2|0.4389617056642528|0.6737075185587221|2.5807606206756013|-0.9081168756940216|1|0|False|1|1
43919|N-[4-[2-(2-benzhydryloxyethylamino)propoxy]phenyl]acetamide|CC(=O)Nc1ccc(OCC(C)NCCOC(c2ccccc2)c2ccccc2)cc1|31|418.537|4.808100000000004|59.59|4|2|0.2692307692307692|11|3|3|31|2|0.4389617056642528|0.6737075185587221|2.5807606206756013|-0.9081168756940216|1|0|False|1|1
43920|trimethyl(5-phenylpentyl)azanium;iodide|C[N+](C)(C)CCCCCc1ccccc1|15|206.353|3.1056000000000017|0.0|0|0|0.5714285714285714|6|1|1|15|0|0.495419224914864|0.2128814500699715|1.899324327595126|0.4563470393039134|1|0|False|1|1
43921|trimethyl(5-phenylpentyl)azanium|C[N+](C)(C)CCCCCc1ccccc1|15|206.353|3.1056000000000017|0.0|0|0|0.5714285714285714|6|1|1|15|0|0.495419224914864|0.2128814500699715|1.899324327595126|0.4563470393039134|1|0|False|1|1
43922|N-[2-(6-fluoro-5-methoxy-1H-indol-3-yl)ethyl]acetamide|COc1cc2c(CCNC(C)=O)c[nH]c2cc1F|18|250.273|1.9942|54.12|2|2|0.3076923076923077|4|2|2|18|0|0.8715523093636613|0.4623462199934754|2.1419843490688386|-0.8034037982304612|1|0|False|1|1
43931|2-(2-phenyl-1,3-benzoxazol-6-yl)acetic acid|O=C(O)Cc1ccc2nc(-c3ccccc3)oc2c1|19|253.257|3.121900000000002|63.33|3|1|0.0666666666666666|3|3|3|19|0|0.778489440393529|0.6107017086973788|1.842624607860181|-0.9834017832220526|1|0|False|1|1
43932|2-(2-phenyl-1,3-benzoxazol-6-yl)ethylazanium;chloride|[NH3+]CCc1ccc2nc(-c3ccccc3)oc2c1|18|239.298|2.2792000000000003|53.67|2|1|0.1333333333333333|3|3|3|18|0|0.7619597015542089|0.4714015971195022|2.4974238439890115|-1.0502147499027277|1|0|False|1|1
43933|2-(2-phenyl-1,3-benzoxazol-6-yl)ethanamine|NCCc1ccc2nc(-c3ccccc3)oc2c1|18|238.29|2.9960000000000013|52.05|3|1|0.1333333333333333|3|3|3|18|0|0.7627398584384374|0.5772989285838972|1.8875922039309567|-0.8650681480222|1|0|False|1|1
43934|4-hydroxy-4-oxobutanoate;2-(2-phenyl-1,3-benzoxazol-6-yl)propylazanium|CC(C[NH3+])c1ccc2nc(-c3ccccc3)oc2c1|19|253.325|2.840200000000001|53.67|2|1|0.1875|3|3|3|19|2|0.7799700390203161|0.4814954967288137|3.000554531926392|-1.0166668822997578|1|0|False|1|1
43935|2-(2-phenyl-1,3-benzoxazol-6-yl)propan-1-amine|CC(CN)c1ccc2nc(-c3ccccc3)oc2c1|19|252.317|3.5570000000000013|52.05|3|1|0.1875|3|3|3|19|2|0.7750626359148071|0.5879849850902225|2.5032132731851338|-0.9393335077932052|1|0|False|1|1
43936|2-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-6-yl]propanoic acid|CC(C(=O)O)c1ccc2nc(-c3ccc(Cl)cc3Cl)oc2c1|22|336.17400000000004|4.989700000000002|63.33|3|1|0.125|3|3|3|22|2|0.7317820389481796|0.6692773741018541|2.6274811569837944|-1.110294921565832|1|0|False|1|1
43938|5-methoxy-1-methyl-7-nitro-5-phenyl-1,4-benzodiazepin-2-one|COC1(c2ccccc2)N=CC(=O)N(C)c2ccc([N+](=O)[O-])cc21|24|325.324|2.4895000000000005|85.03999999999999|5|0|0.1764705882352941|3|3|2|24|2|0.6407706832846729|0.608851600410446|3.3813553927050144|-0.4100976247188458|1|0|False|1|1
43941|1,2,3,4,5,6-hexachlorobenzene;1,2,3,4,5-pentachloro-6-nitrobenzene|O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|14|295.336|4.8618|43.14|2|0|0.0|1|1|1|14|0|0.3211574810089493|0.2232450588648654|2.6265913549229083|-0.5273852440500072|1|0|False|1|1
43944|N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxy-5-sulfamoylbenzamide|COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CN2CCC1CC2|23|339.4170000000002|0.1666000000000005|101.73|5|2|0.5333333333333333|4|4|1|23|2|0.8139193128583744|0.5187595315259228|3.392872513889648|-1.06923303990213|1|0|False|1|1
43945|N-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide|COc1ccc(S(N)(=O)=O)cc1C(=O)NCCC1CN2CCC1CC2|25|367.4710000000002|0.8043000000000009|101.73|5|2|0.5882352941176471|6|4|1|25|2|0.774474788745166|0.5582714327620323|3.571639780663885|-0.9391688142205998|1|0|False|1|1
43946|N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-5-sulfamoylbenzamide;hydrate|COc1ccc(S(N)(=O)=O)cc1C(=O)NC12CCN(CC1)CC2|23|339.4170000000002|0.3107000000000002|101.73|5|2|0.5333333333333333|4|4|1|23|0|0.8219722059373139|0.5205025318029021|3.454286269893366|-1.2130793219403917|1|0|False|1|1
43947|N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methoxy-5-sulfamoylbenzamide|COc1ccc(S(N)(=O)=O)cc1C(=O)NC12CCN(CC1)CC2|23|339.4170000000002|0.3107000000000002|101.73|5|2|0.5333333333333333|4|4|1|23|0|0.8219722059373139|0.5205025318029021|3.454286269893366|-1.2130793219403917|1|0|False|1|1
43948|N-[3-(1-azabicyclo[2.2.2]octan-3-yloxy)propyl]-2-methoxy-5-sulfamoylbenzamide;ethanol|COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCOC1CN2CCC1CC2|27|397.4970000000003|0.5733000000000008|110.96|6|2|0.6111111111111112|8|4|1|27|2|0.6207556967230095|0.5028535769235742|3.56423902917084|-0.8514559268534811|1|0|False|1|1
43949|N-[3-(1-azabicyclo[2.2.2]octan-3-yloxy)propyl]-2-methoxy-5-sulfamoylbenzamide|COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCOC1CN2CCC1CC2|27|397.4970000000003|0.5733000000000008|110.96|6|2|0.6111111111111112|8|4|1|27|2|0.6207556967230095|0.5028535769235742|3.56423902917084|-0.8514559268534811|1|0|False|1|1
43950|2-chloro-12,13-dimethoxy-6-phenyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine|COc1cc2c(cc1OC)C1c3cc(Cl)ccc3N=C(c3ccccc3)CN1CC2|30|418.9240000000002|5.439100000000006|34.06|4|0|0.24|3|5|3|30|2|0.5676193418301103|0.6008806078390142|2.965127766787523|-0.42155159541122|0|1|False|1|1
43951|2-chloro-12,13-dimethoxy-6-(4-phenylphenyl)-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine|COc1cc2c(cc1OC)C1c3cc(Cl)ccc3N=C(c3ccc(-c4ccccc4)cc3)CN1CC2|36|495.0220000000003|7.106100000000008|34.06|4|0|0.1935483870967742|4|6|4|36|2|0.3030290164146651|0.5664482804621155|3.004100180382661|-0.382511897891461|0|1|False|1|1
43952|3-chloro-12,13-dimethoxy-6-(4-phenylphenyl)-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine|COc1cc2c(cc1OC)C1c3ccc(Cl)cc3N=C(c3ccc(-c4ccccc4)cc3)CN1CC2|36|495.0220000000003|7.106100000000007|34.06|4|0|0.1935483870967742|4|6|4|36|2|0.3030290164146651|0.5664482804621155|3.032226334228815|-0.2912094840580167|0|1|False|1|1
43953|6-(4-bromophenyl)-2-chloro-12,13-dimethoxy-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium;bromide|COc1cc2c(cc1OC)C1=[N+](CC2)CC(c2ccc(Br)cc2)=Nc2ccc(Cl)cc21|31|496.81200000000007|5.660100000000004|33.83|3|0|0.2|3|5|3|31|0|0.4385168342653537|0.5276159034144903|2.965297480611905|-0.2203086774225678|0|1|False|1|1
43954|6-(4-bromophenyl)-2-chloro-12,13-dimethoxy-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium|COc1cc2c(cc1OC)C1=[N+](CC2)CC(c2ccc(Br)cc2)=Nc2ccc(Cl)cc21|31|496.81200000000007|5.660100000000004|33.83|3|0|0.2|3|5|3|31|0|0.4385168342653537|0.5276159034144903|2.965297480611905|-0.2203086774225678|0|1|False|1|1
43955|2-chloro-12,13-dimethoxy-6-(4-phenylphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium;bromide|COc1cc2c(cc1OC)C1=[N+](CC2)CC(c2ccc(-c3ccccc3)cc2)=Nc2ccc(Cl)cc21|36|494.01400000000007|6.564600000000006|33.83|3|0|0.1612903225806451|4|6|4|36|0|0.3013860839547188|0.4902295711384925|2.8598806259468184|-0.1571620895310444|0|1|False|1|1
43956|2-chloro-12,13-dimethoxy-6-(4-phenylphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium|COc1cc2c(cc1OC)C1=[N+](CC2)CC(c2ccc(-c3ccccc3)cc2)=Nc2ccc(Cl)cc21|36|494.01400000000007|6.564600000000006|33.83|3|0|0.1612903225806451|4|6|4|36|0|0.3013860839547188|0.4902295711384925|2.8598806259468184|-0.1571620895310444|0|1|False|1|1
43957|cobalt(2+);3-fluoro-2-[2-[(2-fluoro-6-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate|[O-]c1cccc(F)c1C=NCCN=Cc1c([O-])cccc1F|22|302.28|1.65|70.84|4|0|0.125|5|2|2|22|0|0.6221388076100343|0.6126442967822816|3.7821799328691377|-0.6517019568735045|1|0|False|1|1
43958|3-fluoro-2-[2-[(2-fluoro-6-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol|Oc1cccc(F)c1C=NCCN=Cc1c(O)cccc1F|22|304.296|2.914000000000001|65.18|4|2|0.125|5|2|2|22|0|0.6586834031851727|0.7479988751823753|2.9634255904373763|-0.4315005585781409|1|0|False|1|1
43961|[2-[2-(aminomethyl)phenyl]sulfanylphenyl]methanol|NCc1ccccc1Sc1ccccc1CO|17|245.347|2.788800000000001|46.25|3|2|0.1428571428571428|4|2|2|17|0|0.8703621533266876|0.5477105871592836|2.060878198795031|-0.1189072059831176|1|0|False|1|1
43962|4-(2-benzylphenoxy)butyl-methylazanium;chloride|C[NH2+]CCCCOc1ccccc1Cc1ccccc1|20|270.396|2.629600000000001|25.84|1|1|0.3333333333333333|8|2|2|20|0|0.7331829308317672|0.3259653027508155|2.5111919361997828|-0.381578427480985|1|0|False|1|1
43965|2-chloro-12,13-dimethoxy-6-(4-methoxyphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium;bromide|COc1ccc(C2=Nc3ccc(Cl)cc3C3=[N+](CCc4cc(OC)c(OC)cc43)C2)cc1|32|447.9420000000003|4.906200000000005|43.06|4|0|0.2307692307692307|4|5|3|32|0|0.5337715563444583|0.6822224001481147|2.901106391225367|-0.1454749510466437|1|1|False|1|1
43966|2-chloro-12,13-dimethoxy-6-(4-methoxyphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium|COc1ccc(C2=Nc3ccc(Cl)cc3C3=[N+](CCc4cc(OC)c(OC)cc43)C2)cc1|32|447.9420000000003|4.906200000000005|43.06|4|0|0.2307692307692307|4|5|3|32|0|0.5337715563444583|0.6822224001481147|2.901106391225367|-0.1454749510466437|1|1|False|1|1
43968|4-[[2-chloroethyl(methyl)hydrazinylidene]methyl]-N,N-dimethylaniline|CN(CCCl)N=Cc1ccc(N(C)C)cc1|16|239.75000000000003|2.2571000000000003|18.84|3|0|0.4166666666666667|5|1|1|16|0|0.4460221523303865|0.2625733119974187|2.626707566257423|-0.9751972778924872|1|0|False|1|1
43971|3-[(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)amino]butan-1-ol|CC(CCO)NC1=C(Cl)S(=O)(=O)c2ccccc21|18|287.76800000000003|1.6993|66.4|4|2|0.3333333333333333|4|2|1|18|2|0.8844927616086872|0.500628816600526|3.350696832861038|-0.5426082036407499|1|0|False|1|1
43972|2-amino-4-[(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)amino]butan-1-ol|NC(CO)CCNC1=C(Cl)S(=O)(=O)c2ccccc21|19|302.783|0.6380999999999999|92.42|5|3|0.3333333333333333|5|2|1|19|2|0.7420761285749755|0.4763944776990791|3.3970206534971297|-0.4848598001766577|1|0|False|1|1
43973|4-N-(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)-1-N,1-N-diethylpentane-1,4-diamine|CCN(CC)CCCC(C)NC1=C(Cl)S(=O)(=O)c2ccccc21|23|356.9190000000001|3.438900000000002|49.41|4|1|0.5294117647058824|8|2|1|23|2|0.7747579431720103|0.5082408129816544|3.2627241625745107|-1.1553620826549216|1|0|False|1|1
43976|2-chloro-N-(2-morpholin-4-ylethyl)-1,1-dioxo-1-benzothiophen-3-amine|O=S1(=O)C(Cl)=C(NCCN2CCOCC2)c2ccccc21|21|328.821|1.2605999999999995|58.64|5|1|0.4285714285714285|4|3|1|21|0|0.9014812424148312|0.5199480265074335|2.6442828512014014|-1.6515256967102383|1|0|False|1|1
43978|1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]ethanone|CC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCCCC2)CC1|25|362.9450000000002|4.138600000000003|23.550000000000004|3|0|0.6666666666666666|6|3|1|25|0|0.7594393254202075|0.3196405268956065|2.296414697715104|-0.9050801906678962|1|0|False|1|1
43980|1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]butan-1-one|CCCC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCCCC2)CC1|27|390.9990000000003|4.918800000000005|23.550000000000004|3|0|0.6956521739130435|8|3|1|27|0|0.629013583127731|0.3156811429647149|2.414356731068791|-0.7866296509266447|1|0|False|1|1
43982|1-[4-(3-chlorophenyl)-1-(3-morpholin-4-ylpropyl)piperidin-4-yl]ethanone|CC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCOCC2)CC1|25|364.9170000000002|2.984900000000001|32.78|4|0|0.65|6|3|1|25|0|0.7764965560155743|0.3995497153949838|2.359389697715104|-1.0921235968948924|1|0|False|1|1
43984|1-[4-(3-chlorophenyl)-1-(3-morpholin-4-ylpropyl)piperidin-4-yl]butan-1-one|CCCC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCOCC2)CC1|27|392.9710000000003|3.765100000000003|32.78|4|0|0.6818181818181818|8|3|1|27|0|0.6738383954768261|0.3959125399898119|2.472487500299561|-0.9598179900257152|1|0|False|1|1
43985|1-[4-(3-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-4-yl]ethanone;trihydrochloride|CC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCN(C)CC2)CC1|26|377.9600000000002|2.900100000000001|26.790000000000006|4|0|0.6666666666666666|6|3|1|26|0|0.7612052716673391|0.3847704872347663|2.3620671194012903|-0.9715401885782042|1|0|False|1|1
43986|1-[4-(3-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-4-yl]ethanone|CC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCN(C)CC2)CC1|26|377.9600000000002|2.900100000000001|26.790000000000006|4|0|0.6666666666666666|6|3|1|26|0|0.7612052716673391|0.3847704872347663|2.3620671194012903|-0.9715401885782042|1|0|False|1|1
43987|1-[4-(3-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-4-yl]butan-1-one;trihydrochloride|CCCC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCN(C)CC2)CC1|28|406.0140000000003|3.6803000000000026|26.790000000000006|4|0|0.6956521739130435|8|3|1|28|0|0.6587252078754656|0.3806583210368705|2.4763825446626626|-0.8525728825484039|1|0|False|1|1
43988|1-[4-(3-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-4-yl]butan-1-one|CCCC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCN(C)CC2)CC1|28|406.0140000000003|3.6803000000000026|26.790000000000006|4|0|0.6956521739130435|8|3|1|28|0|0.6587252078754656|0.3806583210368705|2.4763825446626626|-0.8525728825484039|1|0|False|1|1
43990|N-(1,3-dithiolan-2-ylideneamino)benzamide|O=C(NN=C1SCCS1)c1ccccc1|15|238.337|2.1674|41.46|4|1|0.2|2|2|1|15|0|0.8028158280429608|0.3740327729985316|2.6148492027200003|-1.1552934072349998|1|0|False|1|1
43991|3-methyl-4-[(4-nitrophenyl)diazenyl]aniline|Cc1cc(N)ccc1N=Nc1ccc([N+](=O)[O-])cc1|19|256.265|3.900820000000002|93.88|5|1|0.0769230769230769|3|2|2|19|0|0.390195012984994|0.6730259752946354|2.3262158520876515|-1.4002757233012897|1|0|True|1|1
43994|N'-(5-chloro-2,4-dimethoxyphenyl)-N,N-dimethylmethanimidamide|COc1cc(OC)c(N=CN(C)C)cc1Cl|16|242.706|2.5786000000000007|34.06|3|0|0.3636363636363636|4|1|1|16|0|0.6012432446742627|0.2952172892506829|2.4763406041497635|-0.8884856138310371|1|0|False|1|1
43995|4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1-methylisoquinolin-2-ium;bromide|COc1cc2c(Cc3ccc(Cl)cc3)c[nH+]c(C)c2cc1OC|23|328.81900000000013|4.223720000000004|32.6|2|0|0.2105263157894736|4|3|3|23|0|0.7178504641443213|0.4092056866210997|2.8479279386543066|-0.1500038598083391|1|0|False|1|1
43996|4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1-methylisoquinoline|COc1cc2c(Cc3ccc(Cl)cc3)cnc(C)c2cc1OC|23|327.8110000000001|4.804620000000004|31.35|3|0|0.2105263157894736|4|3|3|23|0|0.6891143239252092|0.4965070107708605|2.057566045163183|-0.2843144847935565|1|0|False|1|1
43997|4-[(4-chlorophenyl)methyl]-1-ethyl-6,7-dimethoxyisoquinolin-2-ium;bromide|CCc1[nH+]cc(Cc2ccc(Cl)cc2)c2cc(OC)c(OC)cc12|24|342.8460000000001|4.477700000000004|32.6|2|0|0.25|5|3|3|24|0|0.6845581009436964|0.425319814234901|2.9549072383791586|-0.1686029496044916|1|0|False|1|1
43998|4-[(4-chlorophenyl)methyl]-1-ethyl-6,7-dimethoxyisoquinoline|CCc1ncc(Cc2ccc(Cl)cc2)c2cc(OC)c(OC)cc12|24|341.83800000000014|5.058600000000004|31.35|3|0|0.25|5|3|3|24|0|0.6497304170142242|0.5158531256040149|2.1815506772931865|-0.3428296592946167|0|0|False|1|1
43999|4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1-propan-2-ylisoquinolin-2-ium;bromide|COc1cc2c(Cc3ccc(Cl)cc3)c[nH+]c(C(C)C)c2cc1OC|25|356.87300000000016|5.038700000000005|32.6|2|0|0.2857142857142857|5|3|3|25|0|0.6412223775135191|0.4309360497651813|2.947591895517302|-0.1224180200748199|0|0|False|1|1
44000|4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1-propan-2-ylisoquinoline|COc1cc2c(Cc3ccc(Cl)cc3)cnc(C(C)C)c2cc1OC|25|355.8650000000002|5.619600000000005|31.35|3|0|0.2857142857142857|5|3|3|25|0|0.594849073256863|0.5221213621447068|2.274039807605215|-0.238725561419148|0|0|False|1|1
44001|1-benzyl-4-[(4-chlorophenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium;bromide|COc1cc2c(Cc3ccc(Cl)cc3)c[nH+]c(Cc3ccccc3)c2cc1OC|29|404.9170000000002|5.506100000000004|32.6|2|0|0.16|6|4|4|29|0|0.4243604503368855|0.3997140515173325|2.787316569872873|-0.1651811178618552|0|0|False|1|1
44002|1-benzyl-4-[(4-chlorophenyl)methyl]-6,7-dimethoxyisoquinoline|COc1cc2c(Cc3ccc(Cl)cc3)cnc(Cc3ccccc3)c2cc1OC|29|403.9090000000002|6.087000000000006|31.35|3|0|0.16|6|4|4|29|0|0.3902178547224724|0.4837989578448969|2.129278108334411|-0.2537172347361999|0|0|False|1|1
44003|4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-3-methylisoquinolin-2-ium;bromide|COc1cc2c[nH+]c(C)c(Cc3ccc(Cl)cc3)c2cc1OC|23|328.8190000000001|4.223720000000004|32.6|2|0|0.2105263157894736|4|3|3|23|0|0.7178504641443213|0.4092056866210997|2.882070423861407|-0.1315199340268652|1|0|False|1|1
44004|4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline|COc1cc2cnc(C)c(Cc3ccc(Cl)cc3)c2cc1OC|23|327.8110000000001|4.804620000000004|31.35|3|0|0.2105263157894736|4|3|3|23|0|0.6891143239252092|0.4965070107708605|2.1155452167608164|-0.3165762634817347|1|0|False|1|1
44010|1-[(2R,3S)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1ccccc1Cl|19|277.83899999999994|4.421400000000004|3.24|1|0|0.6470588235294118|3|4|1|19|4|0.7904241645881667|0.235067401546455|3.809397546337941|-0.2430736881014684|1|0|False|1|1
44012|1-[(2R,3S)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1cccc(Cl)c1|19|277.83899999999994|4.421400000000004|3.24|1|0|0.6470588235294118|3|4|1|19|4|0.7904241645881667|0.235067401546455|3.81845908479948|-0.2470696801418895|1|0|False|1|1
44014|1-[(2R,3S)-3-(4-fluorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1ccc(F)cc1|19|261.384|3.9071000000000033|3.24|1|0|0.6470588235294118|3|4|1|19|4|0.7971800659654152|0.230794542800568|3.741761648902045|-0.2213925459181526|1|0|False|1|1
44018|1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine|CNCC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1|19|298.257|4.732600000000004|12.03|1|1|0.625|3|4|1|19|4|0.8501379150008858|0.1931033194054534|3.934461648902044|0.2578563927286895|1|0|False|1|1
44021|dimethyl-[(3-phenyl-2-bicyclo[2.2.2]oct-2-enyl)methyl]azanium;chloride|C[NH+](C)CC1=C(c2ccccc2)C2CCC1CC2|18|242.386|2.4047|4.44|0|1|0.5294117647058824|3|4|1|18|0|0.8300071303334362|0.2402828238330689|3.935097518325648|0.2188833546777278|1|0|False|1|1
44022|N,N-dimethyl-1-(3-phenyl-2-bicyclo[2.2.2]oct-2-enyl)methanamine|CN(C)CC1=C(c2ccccc2)C2CCC1CC2|18|241.378|3.821800000000003|3.24|1|0|0.5294117647058824|3|4|1|18|0|0.7772924388046785|0.2258101810603366|3.0670901218759443|-0.15506458107555|1|0|False|1|1
44024|1-[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1|20|312.284|5.074800000000005|3.24|1|0|0.6470588235294118|3|4|1|20|4|0.7525330768952107|0.2437908760146182|3.870179050219514|-0.240337389040695|0|0|False|1|1
44025|[3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]oct-2-enyl]methyl-methylazanium;chloride|C[NH2+]CC1=C(c2ccc(Cl)c(Cl)c2)C2CCC1CC2|19|297.2490000000001|3.760200000000003|16.61|0|1|0.5|3|4|1|19|0|0.8745829204740152|0.1861382430776934|3.960216834674819|-0.1817866363179947|1|0|False|1|1
44026|1-[3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]oct-2-enyl]-N-methylmethanamine|CNCC1=C(c2ccc(Cl)c(Cl)c2)C2CCC1CC2|19|296.24100000000004|4.786400000000003|12.03|1|1|0.5|3|4|1|19|0|0.8455755667591393|0.1926875178984366|3.2944911936491774|-0.1361765548602052|1|0|False|1|1
44028|1-[(2R,3S)-3-(2,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine|CNCC1C2CCC(CC2)C1c1ccc(Cl)cc1Cl|19|298.25700000000006|4.732600000000004|12.03|1|1|0.625|3|4|1|19|4|0.8501379150008858|0.1931033194054534|3.96023344377384|0.1789341973778473|1|0|False|1|1
44030|1-[(2R,3S)-3-(4-bromophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1ccc(Br)cc1|19|322.29|4.530500000000004|3.24|1|0|0.6470588235294118|3|4|1|19|4|0.7901227606735608|0.2463346133411182|3.8039180591584536|0.0396470276807946|1|0|False|1|1
44035|[3-(4-chlorophenyl)-2-bicyclo[2.2.2]oct-2-enyl]methyl-methylazanium;chloride|C[NH2+]CC1=C(c2ccc(Cl)cc2)C2CCC1CC2|18|262.804|3.1068000000000016|16.61|0|1|0.5|3|4|1|18|0|0.8621619023790481|0.1788248598468378|3.855223849686596|-0.1195892843947166|1|0|False|1|1
44036|1-[3-(4-chlorophenyl)-2-bicyclo[2.2.2]oct-2-enyl]-N-methylmethanamine|CNCC1=C(c2ccc(Cl)cc2)C2CCC1CC2|18|261.796|4.133000000000004|12.03|1|1|0.5|3|4|1|18|0|0.86263903970599|0.1856066624688701|3.1638933763138155|-0.0714453095226055|1|0|False|1|1
44037|[3-(4-chlorophenyl)-2-bicyclo[2.2.2]oct-2-enyl]methyl-dimethylazanium;chloride|C[NH+](C)CC1=C(c2ccc(Cl)cc2)C2CCC1CC2|19|276.8310000000001|3.0581000000000014|4.44|0|1|0.5294117647058824|3|4|1|19|0|0.8655196991170404|0.2508519876791887|3.9601168346748192|-0.0562425858068368|1|0|False|1|1
44038|1-[3-(4-chlorophenyl)-2-bicyclo[2.2.2]oct-2-enyl]-N,N-dimethylmethanamine|CN(C)CC1=C(c2ccc(Cl)cc2)C2CCC1CC2|19|275.82300000000004|4.475200000000004|3.24|1|0|0.5294117647058824|3|4|1|19|0|0.7863863283448994|0.2345654378802485|3.1242578603158444|-0.4105090512573105|1|0|False|1|1
44042|N-(4-fluorophenyl)acridin-9-amine|Fc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|22|288.32500000000005|5.270700000000003|24.92|2|1|0.0|2|4|4|22|0|0.5081216954102188|0.3420266933643247|1.7031773216837962|-1.0086244721393134|0|0|True|1|1
44043|[(9,10-dioxoanthracen-2-yl)amino]methylidene-dimethylazanium;chloride|C[N+](C)=CNc1ccc2c(c1)C(=O)c1ccccc1C2=O|21|279.319|2.1743|49.18|2|1|0.1176470588235294|2|3|2|21|0|0.4441803959414559|0.4053824631459911|2.467535406612092|-0.3558877076975141|1|0|True|1|1
44044|[(9,10-dioxoanthracen-2-yl)amino]methylidene-dimethylazanium|C[N+](C)=CNc1ccc2c(c1)C(=O)c1ccccc1C2=O|21|279.319|2.1743|49.18|2|1|0.1176470588235294|2|3|2|21|0|0.4441803959414559|0.4053824631459911|2.467535406612092|-0.3558877076975141|1|0|True|1|1
44046|1-[3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]oct-2-enyl]-N,N-dimethylmethanamine|CN(C)CC1=C(c2ccc(Cl)c(Cl)c2)C2CCC1CC2|20|310.2680000000001|5.128600000000004|3.24|1|0|0.5294117647058824|3|4|1|20|0|0.7479648888823061|0.243263185009032|3.2539339612670144|-0.4550505472412949|0|0|False|1|1
44050|2-benzoyloxypropyl(trimethyl)azanium;iodide|CC(C[N+](C)(C)C)OC(=O)c1ccccc1|16|222.308|1.9381|26.3|2|0|0.4615384615384615|4|1|1|16|2|0.57460949531032|0.2198631017739714|2.6252025301675115|0.1934710741481812|1|0|False|1|1
44051|2-benzoyloxypropyl(trimethyl)azanium|CC(C[N+](C)(C)C)OC(=O)c1ccccc1|16|222.308|1.9381|26.3|2|0|0.4615384615384615|4|1|1|16|2|0.57460949531032|0.2198631017739714|2.6252025301675115|0.1934710741481812|1|0|False|1|1
44052|N-[2-chloro-5-(trifluoromethyl)phenyl]-3,5-dinitro-2-(trifluoromethyl)aniline|O=[N+]([O-])c1cc(Nc2cc(C(F)(F)F)ccc2Cl)c(C(F)(F)F)c([N+](=O)[O-])c1|28|429.66|5.937600000000002|98.31|5|1|0.1428571428571428|4|2|2|28|0|0.3683524727158133|0.8217149940353619|2.66971397248142|-1.4485162447135007|0|0|False|1|1
44054|3-(3-aminopropanoyl)-1-[[5-(4-fluorophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione|NCCC(=O)N1C(=O)CN(N=Cc2ccc(-c3ccc(F)cc3)o2)C1=O|26|358.32900000000006|1.5592000000000004|109.21|6|1|0.1764705882352941|5|3|2|26|0|0.644282583434469|0.7160236350055601|2.800735495786107|-1.062289635516377|1|0|False|1|1
44056|3-(3-aminopropanoyl)-1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione|NCCC(=O)N1C(=O)CN(N=Cc2ccc(-c3ccc(Cl)cc3)o2)C1=O|26|374.7840000000001|2.073500000000001|109.21|6|1|0.1764705882352941|5|3|2|26|0|0.6360667697612288|0.7323199779311179|2.795838130138055|-0.9758720731091076|1|0|False|1|1
44058|4-[5-[[3-(3-aminopropanoyl)-2,4-dioxoimidazolidin-1-yl]iminomethyl]furan-2-yl]benzonitrile|N#Cc1ccc(-c2ccc(C=NN3CC(=O)N(C(=O)CCN)C3=O)o2)cc1|27|365.34900000000016|1.29178|133.0|7|1|0.1666666666666666|5|3|2|27|0|0.6268566960251372|0.6005066054381136|2.909782439570815|-1.090345632683548|1|0|False|1|1
44059|2-(3,3-diphenylpropylazaniumyl)ethyl-dimethylazanium;dichloride|C[NH+](C)CC[NH2+]CCC(c1ccccc1)c1ccccc1|21|284.44700000000006|0.9165000000000024|21.05|0|2|0.3684210526315789|8|2|2|21|0|0.6727716051865528|0.2802443653372798|3.5344544653249814|-0.0617058674140904|1|0|False|1|1
44060|N-(3,3-diphenylpropyl)-N',N'-dimethylethane-1,2-diamine|CN(C)CCNCCC(c1ccccc1)c1ccccc1|21|282.43100000000004|3.3598000000000017|15.27|2|1|0.3684210526315789|8|2|2|21|0|0.7469249258321415|0.355327799653018|1.8561712370778167|-0.5801093834978522|1|0|False|1|1
44061|3,3-diphenylpropyl-[2-(1H-indol-1-ium-2-yl)ethyl]azanium;dichloride|C1=C(CC[NH2+]CCC(c2ccccc2)c2ccccc2)[NH2+]c2ccccc21|27|356.51300000000015|3.411700000000001|33.22|0|2|0.2|8|4|3|27|0|0.4580877375526417|0.3811855732793069|3.615237072949133|-0.0214276834535666|1|0|False|1|1
44062|N-[2-(1H-indol-2-yl)ethyl]-3,3-diphenylpropan-1-amine|c1ccc(C(CCNCCc2cc3ccccc3[nH]2)c2ccccc2)cc1|27|354.49700000000007|5.522200000000004|27.82|1|2|0.2|8|4|4|27|0|0.4005204139853712|0.3597243588781468|2.091813141325201|-0.3660862015996702|0|0|False|1|1
44063|dimethyl-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethylazaniumyl]ethyl]azanium;dichloride|C[NH+](C)CC[NH2+]CC=C1c2ccccc2CCc2ccccc21|23|308.46900000000005|0.9248000000000028|21.05|0|2|0.3333333333333333|5|3|2|23|0|0.7669209207531604|0.2955670071321985|3.7342628498969113|0.0985952842747|1|0|True|1|1
44064|N',N'-dimethyl-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]ethane-1,2-diamine|CN(C)CCNCC=C1c2ccccc2CCc2ccccc21|23|306.45300000000003|3.368100000000002|15.27|2|1|0.3333333333333333|5|3|2|23|0|0.852158128517344|0.3747252995996074|2.35381371097613|-0.3747504763328216|1|0|True|1|1
44065|diethyl-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethylazaniumyl]ethyl]azanium;dichloride|CC[NH+](CC)CC[NH2+]CC=C1c2ccccc2CCc2ccccc21|25|336.5230000000001|1.7050000000000023|21.05|0|2|0.391304347826087|7|3|2|25|0|0.7185024301073818|0.310970285320727|3.8242815839111|0.040277714799924|1|0|True|1|1
44066|N',N'-diethyl-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]ethane-1,2-diamine|CCN(CC)CCNCC=C1c2ccccc2CCc2ccccc21|25|334.5070000000001|4.1483000000000025|15.27|2|1|0.391304347826087|7|3|2|25|0|0.7653937432720452|0.38915045961419|2.4102990760080445|-0.513715004648036|1|0|True|1|1
44068|2-(aminomethyl)-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]cyclopentan-1-amine|NCC1CCCC1NCC=C1c2ccccc2CCc2ccccc21|25|332.4910000000001|3.933900000000003|38.05|2|2|0.391304347826087|4|4|2|25|4|0.8900064257663015|0.4691305761833746|3.230510811318629|0.185568417290252|1|0|True|1|1
44072|sodium;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate|O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]|24|360.65100000000007|3.4228000000000014|92.5|5|0|0.0714285714285714|4|2|2|24|0|0.6149280638728636|0.6623569058165918|2.53891405399002|-1.4498963948355714|1|0|False|1|1
44073|5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid|O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]|24|361.6590000000001|4.757500000000002|89.67|4|1|0.0714285714285714|4|2|2|24|0|0.6261588444326643|0.7681021384741183|2.1228328039900184|-1.3691182920157712|1|0|False|1|1
44078|2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|O=C1c2ccccc2CCC1CN1CCCC1|17|229.32299999999992|2.5275000000000007|20.31|2|0|0.5333333333333333|2|3|1|17|2|0.7764029712133427|0.1852228897840135|2.499700729682992|-0.3362226923617117|1|0|False|1|1
44092|2-[4-[(2,4-dinitrophenyl)diazenyl]-N-ethylanilino]ethanol|CCN(CCO)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1|26|359.3420000000001|3.7370000000000014|134.47|8|1|0.25|8|2|2|26|0|0.4332077319897232|0.5216068240005014|2.633089104848276|-1.5711810926540697|1|0|True|1|1
44095|dicyclopropyl-(4-fluorophenyl)methanol|OC(c1ccc(F)cc1)(C1CC1)C1CC1|15|206.26|2.8333000000000013|20.23|1|1|0.5384615384615384|3|3|1|15|0|0.8058691583136303|0.1948332317630633|2.34577176795964|-0.5390426054203866|1|0|False|1|1
44096|(4-chlorophenyl)-dicyclopropylmethanol|OC(c1ccc(Cl)cc1)(C1CC1)C1CC1|15|222.71499999999995|3.3476000000000017|20.23|1|1|0.5384615384615384|3|3|1|15|0|0.8318498387239929|0.1987358065868999|2.3370520681472566|-0.3892521639144533|1|0|False|1|1
44101|2,3,4,6-tetrachlorodibenzofuran|Clc1cc2c(oc3c(Cl)cccc32)c(Cl)c1Cl|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.428798824066416|-0.2854030044984059|0|0|False|1|1
44103|(2R,3R)-2,3-dihydroxybutanedioic acid;N-(1-methylpyrrolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide|CN1CCCC1=NC(=Nc1ccccc1)N1CCCC1|20|270.38000000000005|2.894000000000001|31.200000000000003|1|0|0.5|1|3|1|20|0|0.5801814206097927|0.166340181294834|2.6690310496287246|-0.84535472240104|1|0|False|1|1
44104|N-(1-methylpyrrolidin-2-ylidene)-N'-phenylpyrrolidine-1-carboximidamide|CN1CCCC1=NC(=Nc1ccccc1)N1CCCC1|20|270.38000000000005|2.894000000000001|31.200000000000003|1|0|0.5|1|3|1|20|0|0.5801814206097927|0.166340181294834|2.6690310496287246|-0.84535472240104|1|0|False|1|1
44106|7-methyl-1,2-dihydrobenzo[a]anthracene-1,2-diol|Cc1c2ccccc2cc2c3c(ccc12)C=CC(O)C3O|21|276.335|3.7225200000000034|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6142795458989966|0.3870607903061246|3.317985357736317|1.2057282702583711|1|0|False|1|1
44107|7-methyl-3,4-dihydrobenzo[a]anthracene-3,4-diol|Cc1c2ccccc2cc2c3c(ccc12)C(O)C(O)C=C3|21|276.335|3.722520000000003|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6142795458989966|0.3870607903061246|3.3060638192747787|1.2880758603067997|1|0|False|1|1
44108|4-[(4-sulfamoylphenyl)sulfonylamino]benzoic acid|NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1|23|356.3810000000001|0.8329999999999997|143.63|5|3|0.0|5|2|2|23|0|0.723737181960131|0.6322011896038547|1.775572527316264|-1.3286414591216305|1|0|False|1|1
44109|4-[(4-sulfamoylphenyl)methylsulfamoyl]benzoic acid|NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(C(=O)O)cc2)cc1|24|370.4080000000001|0.5106999999999997|143.62999999999997|5|3|0.0714285714285714|6|2|2|24|0|0.6757317234077087|0.6406483749407099|1.8409996678953444|-1.249992648880271|1|0|False|1|1
44110|3-[[(4-sulfamoylphenyl)sulfonylamino]sulfamoyl]benzoic acid|NS(=O)(=O)c1ccc(S(=O)(=O)NNS(=O)(=O)c2cccc(C(=O)O)c2)cc1|27|435.4610000000002|-0.7959999999999989|189.8|7|4|0.0|7|2|2|27|0|0.4064189556332324|0.3588945931569323|2.243600961838021|-1.1408124490515703|0|0|False|1|1
44114|4-[[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methylidene]amino]butanoic acid|O=C(O)CCCN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O|23|335.76200000000006|3.886900000000003|69.89|3|2|0.1764705882352941|6|2|2|23|0|0.6212651615775432|0.6788539505768626|2.2910522729738343|-0.5267426093348261|1|0|False|1|1
44115|4-[[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methylidene]amino]butanamide|NC(=O)CCCN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O|23|334.7780000000001|3.2876000000000025|75.68|3|2|0.1764705882352941|6|2|2|23|0|0.6279614860264581|0.6789405029849676|2.352981359512296|-0.7475797994864566|1|0|False|1|1
44116|2-(propan-2-ylamino)-1-(3,4,5-trichlorothiophen-2-yl)ethanol|CC(C)NCC(O)c1sc(Cl)c(Cl)c1Cl|15|288.62699999999995|3.739700000000002|32.26|3|2|0.5555555555555556|4|1|1|15|2|0.8844260916120771|0.372345558257096|3.51742080510789|-0.4224565107851733|1|0|False|1|1
44117|2-(propan-2-ylamino)-1-(3,4,5-tribromothiophen-2-yl)ethanol|CC(C)NCC(O)c1sc(Br)c(Br)c1Br|15|421.98|4.067000000000003|32.26|3|2|0.5555555555555556|4|1|1|15|2|0.7677134318453938|0.4188779577178601|3.678600686764696|-0.33974816871184|1|0|False|1|1
44118|[4-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-4-oxobutyl]-dimethylazanium;chloride|C[NH+](C)CCC(C(N)=O)c1ccccc1Sc1ccc(Cl)cc1|23|349.90700000000004|2.5947000000000005|47.53|2|2|0.2777777777777778|7|2|2|23|2|0.8067823604117508|0.5165483155006975|3.5851704881239623|-0.7601570095684044|1|0|False|1|1
44119|2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanamide|CN(C)CCC(C(N)=O)c1ccccc1Sc1ccc(Cl)cc1|23|348.899|4.011800000000002|46.33|3|1|0.2777777777777778|7|2|2|23|2|0.8218269620542495|0.6255704617182|2.7958942862008858|-1.112813756307274|1|0|False|1|1
44120|[5-amino-4-[2-(4-chlorophenyl)sulfanylphenyl]-5-oxopentyl]-dimethylazanium;chloride|C[NH+](C)CCCC(C(N)=O)c1ccccc1Sc1ccc(Cl)cc1|24|363.9340000000001|2.9848000000000017|47.53|2|2|0.3157894736842105|8|2|2|24|2|0.75702281459054|0.5076062709102772|3.6070001688244178|-0.6548969309612626|1|0|False|1|1
44121|2-[2-(4-chlorophenyl)sulfanylphenyl]-5-(dimethylamino)pentanamide|CN(C)CCCC(C(N)=O)c1ccccc1Sc1ccc(Cl)cc1|24|362.926|4.401900000000003|46.33|3|1|0.3157894736842105|8|2|2|24|2|0.7564849022795781|0.6130105655050598|2.7785517187670123|-1.0122394607139586|1|0|False|1|1
44122|2-(3-chloro-5-oxo-6H-benzo[b][1]benzothiepin-6-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCC1C(=O)c2cc(Cl)ccc2Sc2ccccc21|22|332.8760000000001|3.3057000000000016|21.51|2|1|0.2777777777777778|3|3|2|22|2|0.930914862968334|0.383044370879912|3.7943725819522696|-0.4616681205749909|1|0|False|1|1
44123|3-chloro-6-[2-(dimethylamino)ethyl]-6H-benzo[b][1]benzothiepin-5-one|CN(C)CCC1C(=O)c2cc(Cl)ccc2Sc2ccccc21|22|331.86800000000005|4.722800000000004|20.31|3|0|0.2777777777777778|3|3|2|22|2|0.8110920117138888|0.389880556155715|2.9670961551532624|-0.8131076100083544|1|0|False|1|1
44124|3-(3-chloro-5-oxo-6H-benzo[b][1]benzothiepin-6-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1C(=O)c2cc(Cl)ccc2Sc2ccccc21|23|346.9030000000001|3.695800000000003|21.51|2|1|0.3157894736842105|4|3|2|23|2|0.911227223941124|0.4100655594247716|3.8038759799878665|-0.3396013121319043|1|0|False|1|1
44125|3-chloro-6-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzothiepin-5-one|CN(C)CCCC1C(=O)c2cc(Cl)ccc2Sc2ccccc21|23|345.89500000000004|5.112900000000004|20.31|3|0|0.3157894736842105|4|3|2|23|2|0.7672840483854139|0.4165803076270544|2.961727340934612|-0.6726346497629911|0|0|False|1|1
44127|3-chloro-6-[3-(dimethylamino)-2-methylpropyl]-6H-benzo[b][1]benzothiepin-5-one|CC(CC1C(=O)c2cc(Cl)ccc2Sc2ccccc21)CN(C)C|24|359.92200000000014|5.358900000000005|20.31|3|0|0.35|4|3|2|24|4|0.7325561502464839|0.4218442358702443|3.36195247470404|-0.6864877419118041|0|0|False|1|1
44129|(5S,6S)-3-chloro-6-[2-(dimethylamino)ethyl]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol|CN(C)CCC1c2ccccc2Sc2ccc(Cl)cc2C1O|22|333.884|4.573500000000005|23.47|3|1|0.3333333333333333|3|3|2|22|4|0.8893776540108607|0.4807167647383928|3.293571893498348|-0.5440004957955409|1|0|False|1|1
44131|(5S,6S)-3-chloro-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol|CN(C)CCCC1c2ccccc2Sc2ccc(Cl)cc2C1O|23|347.91100000000006|4.963600000000005|23.47|3|1|0.3684210526315789|4|3|2|23|4|0.844760795761831|0.5136790067950392|3.268034764715852|-0.4003399022189956|1|0|False|1|1
44132|2-(3-chlorobenzo[b][1]benzothiepin-6-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCC1=Cc2cc(Cl)ccc2Sc2ccccc21|21|316.877|3.879800000000003|4.44|1|1|0.2222222222222222|3|3|2|21|0|0.9001049270517414|0.4122585388246344|3.4377943896629386|-0.4806940078591382|1|0|False|1|1
44133|2-(3-chlorobenzo[b][1]benzothiepin-6-yl)-N,N-dimethylethanamine|CN(C)CCC1=Cc2cc(Cl)ccc2Sc2ccccc21|21|315.869|5.296900000000004|3.24|2|0|0.2222222222222222|3|3|2|21|0|0.7560941760347623|0.4142675491290357|2.5826628512014|-0.6561994430786617|0|0|False|1|1
44134|3-(3-chlorobenzo[b][1]benzothiepin-6-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1=Cc2cc(Cl)ccc2Sc2ccccc21|22|330.90400000000005|4.269900000000003|4.44|1|1|0.2631578947368421|4|3|2|22|0|0.8767853949260903|0.4412187207057344|3.4424947857581856|-0.3073606344161774|1|0|False|1|1
44135|3-(3-chlorobenzo[b][1]benzothiepin-6-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1=Cc2cc(Cl)ccc2Sc2ccccc21|22|329.8960000000001|5.687000000000005|3.24|2|0|0.2631578947368421|4|3|2|22|0|0.7087946032332386|0.4425719071116759|2.555857423120824|-0.7265748793550408|0|0|False|1|1
44136|18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;chloride|C[N+]1(C)CCCC2c3ccccc3Sc3ccc(Cl)cc3C21|22|330.90400000000005|5.499700000000004|0.0|1|0|0.3684210526315789|0|4|2|22|4|0.5746477457727928|0.2900043477955532|3.661238501084311|-0.0980074255194545|0|0|False|1|1
44137|18-chloro-3,3-dimethyl-14-thia-3-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene|C[N+]1(C)CCCC2c3ccccc3Sc3ccc(Cl)cc3C21|22|330.90400000000005|5.499700000000004|0.0|1|0|0.3684210526315789|0|4|2|22|4|0.5746477457727928|0.2900043477955532|3.661238501084311|-0.0980074255194545|0|0|False|1|1
44145|17-chloro-3,3-dimethyl-13-thia-3-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene;chloride|C[N+]1(C)CCC2c3ccccc3Sc3ccc(Cl)cc3C21|21|316.877|5.109600000000004|0.0|1|0|0.3333333333333333|0|4|2|21|4|0.6085838747977314|0.2860896305546346|3.7060330500440095|-0.3086916625289952|0|0|False|1|1
44146|17-chloro-3,3-dimethyl-13-thia-3-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene|C[N+]1(C)CCC2c3ccccc3Sc3ccc(Cl)cc3C21|21|316.877|5.109600000000004|0.0|1|0|0.3333333333333333|0|4|2|21|4|0.6085838747977314|0.2860896305546346|3.7060330500440095|-0.3086916625289952|0|0|False|1|1
44147|pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-8-one|O=C1c2ccccc2-c2c3ccccc3cc3cccc1c23|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3560451972128668|0.1952051147691215|1.937209274346518|0.3508814670201227|0|0|False|1|1
44148|6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[4-(2,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-1H-benzimidazole|C1=NC(c2ccc(Oc3ccc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)cc3)cc2)NC1|32|422.4920000000001|4.044600000000002|86.69|6|3|0.16|5|6|4|32|2|0.4529814822147683|0.7148217958943257|3.4391258710076027|-0.4359235523393469|1|1|False|1|1
44153|2,3,6,7-tetrabromobiphenylene|Brc1cc2c(cc1Br)-c1cc(Br)c(Br)cc1-2|16|467.78|6.384000000000002|0.0|0|0|0.0|0|3|2|16|0|0.3595668132945793|0.2843719920966731|2.3573627460103754|0.0588320153815562|0|0|False|1|1
44155|tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium;chloride|Cn1cc(OCC(O)C[NH2+]C(C)(C)C)c2ccccc2c1=O|22|305.398|0.6400999999999997|68.07|4|2|0.4705882352941176|5|2|2|22|2|0.8516839055936817|0.7244620151023695|3.592569505029191|-0.361080144603044|1|0|False|1|1
44163|1,3,5-trichloro-2-(2-chlorophenyl)benzene|Clc1cc(Cl)c(-c2ccccc2Cl)c(Cl)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.7992393844392414|-0.7290868133638185|0|0|False|1|1
44165|1-[10-[3-(4-hydroxypiperidin-1-yl)propyl]phenothiazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2|27|382.52900000000005|4.338700000000004|43.78|5|1|0.4090909090909091|5|4|2|27|0|0.7795615685115638|0.7599976587986434|2.335469157104294|-0.9595191176336184|1|0|False|1|1
44166|2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoic acid|O=C(Nc1ccccc1C(=O)O)c1cc[n+]([O-])cc1|19|258.23299999999995|1.2705|93.34|3|2|0.0|3|2|2|19|0|0.6400208963371908|0.5516235089093772|2.07430206398896|-1.2206655737129368|1|0|False|1|1
44167|3-[(1-oxidopyridin-1-ium-3-carbonyl)amino]benzoic acid|O=C(O)c1cccc(NC(=O)c2ccc[n+]([O-])c2)c1|19|258.233|1.2704999999999995|93.34|3|2|0.0|3|2|2|19|0|0.640020896337191|0.5516235089093772|2.102851265730612|-1.3316355406803635|1|0|False|1|1
44168|4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoic acid|O=C(O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1|19|258.233|1.2705|93.34|3|2|0.0|3|2|2|19|0|0.640020896337191|0.5516235089093772|2.017619045121034|-1.208168384676842|1|0|False|1|1
44169|4-[(1-oxidopyridin-1-ium-3-carbonyl)amino]benzoic acid|O=C(O)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1|19|258.233|1.2705|93.34|3|2|0.0|3|2|2|19|0|0.640020896337191|0.5516235089093772|2.050518029155868|-1.246647117126211|1|0|False|1|1
44179|2-[1-(4-azidobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(N=[N+]=[N-])cc1|27|364.3610000000001|4.215720000000003|117.29|5|1|0.1578947368421052|5|3|3|27|0|0.4141752566134044|0.8510423057559992|2.554125346453405|-0.5192153667848147|1|0|True|1|1
44184|4-[4-(2-methoxyphenyl)piperazin-1-yl]-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium|COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1|27|371.3530000000002|1.7045999999999997|111.82|8|0|0.2941176470588235|4|4|3|27|0|0.3869573415682784|0.5054057749119977|2.6556616261736856|-1.1020211569054257|1|0|False|1|1
44188|4,5-bis(4-fluorophenyl)-2-(1,1,2,2-tetrafluoroethylsulfonyl)-1H-imidazole|O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F|28|420.334|4.653500000000002|62.82|3|1|0.1176470588235294|5|3|3|28|0|0.6113888760354547|0.7725878521475738|2.6540077470918124|-0.8982719208607143|1|0|False|1|1
44189|N-[2-(diethylamino)ethyl]-2-(2-methyl-1,3-benzodioxol-2-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid|CCN(CC)CCNC(=O)C(C)C1(C)Oc2ccccc2O1|22|306.40600000000006|2.2681000000000004|50.80000000000001|4|1|0.5882352941176471|7|2|1|22|2|0.8394055590103253|0.4985471060325075|3.182959341094767|-0.5237858408276046|1|0|False|1|1
44190|N-[2-(diethylamino)ethyl]-2-(2-methyl-1,3-benzodioxol-2-yl)propanamide|CCN(CC)CCNC(=O)C(C)C1(C)Oc2ccccc2O1|22|306.40600000000006|2.2681000000000004|50.80000000000001|4|1|0.5882352941176471|7|2|1|22|2|0.8394055590103253|0.4985471060325075|3.182959341094767|-0.5237858408276046|1|0|False|1|1
44191|7-chloro-1-methyl-5-(1,1,1-trifluoropropan-2-yloxy)-3H-1,4-benzodiazepin-2-one|CC(OC1=NCC(=O)N(C)c2ccc(Cl)cc21)C(F)(F)F|21|320.698|3.030400000000001|41.9|3|0|0.3846153846153846|1|2|1|21|2|0.7978947480786333|0.277935793467493|3.3895016364064734|-0.6360331428398714|1|0|False|1|1
44192|7-chloro-1-methyl-5-prop-2-ynoxy-3H-1,4-benzodiazepin-2-one|C#CCOC1=NCC(=O)N(C)c2ccc(Cl)cc21|18|262.696|1.7128|41.9|3|0|0.2307692307692307|1|2|1|18|0|0.7233501285792377|0.2569370116206265|3.0183240413765304|-0.9763446667202668|1|0|False|1|1
44193|7-chloro-5-(2-fluorophenoxy)-1-methyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)CN=C(Oc2ccccc2F)c2cc(Cl)ccc21|22|318.73500000000007|3.281100000000002|41.900000000000006|3|0|0.125|1|3|2|22|0|0.8094537145467612|0.3923669734556734|2.5369953174845232|-1.054138113159795|1|0|False|1|1
44194|8-chloro-5-ethoxy-1-methyl-3H-1,4-benzodiazepin-2-one|CCOC1=NCC(=O)N(C)c2cc(Cl)ccc21|17|252.701|2.0995|41.9|3|0|0.3333333333333333|1|2|1|17|0|0.7681687284832989|0.2557811124538742|2.666342850252996|-0.7287887378914588|1|0|False|1|1
44195|5-ethoxy-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one|CCOC1=NCC(=O)N(C)c2ccc([N+](=O)[O-])cc21|19|263.25300000000004|1.3542999999999998|85.03999999999999|5|0|0.3333333333333333|2|2|1|19|0|0.5951444696171004|0.3668575567058511|2.742924091453512|-0.9987294622513578|1|0|False|1|1
44196|5-ethoxy-1,7-dimethyl-3H-1,4-benzodiazepin-2-one|CCOC1=NCC(=O)N(C)c2ccc(C)cc21|17|232.283|1.75452|41.9|3|0|0.3846153846153846|1|2|1|17|0|0.739957900214846|0.248995741144752|2.6459919500893285|-0.588141642398988|1|0|False|1|1
44203|2-(11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenylideneamino)oxyethanamine|NCCON=C1c2ccccc2C2CC2c2ccccc21|21|278.355|2.998800000000001|47.61|3|1|0.2777777777777778|3|4|2|21|4|0.6927705342080651|0.5364546891523349|3.316753198927384|0.1000703949361143|1|0|False|1|1
44204|N-[1-(diethylamino)-3-(dimethylamino)propan-2-yl]-2,2-diphenylacetamide|CCN(CC)CC(CN(C)C)NC(=O)C(c1ccccc1)c1ccccc1|27|367.5370000000001|3.206700000000001|35.58|3|1|0.4347826086956521|10|2|2|27|2|0.7003901265695314|0.4548268823224116|2.723944822231065|-0.8201966875187224|1|0|False|1|1
44205|N-[1-(dimethylamino)-3-[di(propan-2-yl)amino]propan-2-yl]-2,2-diphenylacetamide|CC(C)N(CC(CN(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(C)C|29|395.5910000000001|3.9837000000000025|35.58|3|1|0.48|10|2|2|29|2|0.6608210942854024|0.4664787728396413|2.893717415517507|-0.7507329492439655|1|0|False|1|1
44206|N-[1,3-bis[di(propan-2-yl)amino]propan-2-yl]-2,2-diphenylacetamide|CC(C)N(CC(CN(C(C)C)C(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(C)C|33|451.6990000000001|5.540900000000006|35.58|3|1|0.5517241379310345|12|2|2|33|0|0.4600772365507579|0.4636141082312761|2.68471758939806|-0.5363499847677271|0|0|False|1|1
44207|N-[1-(dimethylamino)-3-morpholin-4-ylpropan-2-yl]-2,2-diphenylacetamide|CN(C)CC(CN1CCOCC1)NC(=O)C(c1ccccc1)c1ccccc1|28|381.52|2.1971000000000016|44.81|4|1|0.4347826086956521|8|3|2|28|2|0.7614650128692335|0.7072184656574821|2.6973225813939887|-1.1025501675610536|1|0|False|1|1
44208|N-[1-(diethylamino)-3-morpholin-4-ylpropan-2-yl]-2,2-diphenylacetamide|CCN(CC)CC(CN1CCOCC1)NC(=O)C(c1ccccc1)c1ccccc1|30|409.57400000000007|2.9773000000000023|44.81|4|1|0.48|10|3|2|30|2|0.6553226076164815|0.5774600425329721|2.783165432570016|-1.06642739769355|1|0|False|1|1
44209|N-(1,3-dimorpholin-4-ylpropan-2-yl)-2,2-diphenylacetamide|O=C(NC(CN1CCOCC1)CN1CCOCC1)C(c1ccccc1)c1ccccc1|31|423.5570000000001|1.9677000000000016|54.040000000000006|5|1|0.48|8|4|2|31|0|0.7036778550549982|0.7868165739361989|2.3752904929000564|-0.7516657351935386|1|0|False|1|1
44210|N-[1-(dimethylamino)-3-piperidin-1-ylpropan-2-yl]-2,2-diphenylacetamide|CN(C)CC(CN1CCCCC1)NC(=O)C(c1ccccc1)c1ccccc1|28|379.54800000000006|3.3508000000000013|35.58|3|1|0.4583333333333333|8|3|2|28|2|0.7639959373338215|0.5791684846442574|2.641344803616212|-0.93554712628695|1|0|False|1|1
44211|N-[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl]-2,2-diphenylacetamide|CCN(CC)CC(CN1CCCCC1)NC(=O)C(c1ccccc1)c1ccccc1|30|407.602|4.131000000000002|35.58|3|1|0.5|10|3|2|30|2|0.6431834763829741|0.4704155299503211|2.731048191190707|-0.9105578925043868|1|0|False|1|1
44212|N-[1-[di(propan-2-yl)amino]-3-piperidin-1-ylpropan-2-yl]-2,2-diphenylacetamide|CC(C)N(CC(CN1CCCCC1)NC(=O)C(c1ccccc1)c1ccccc1)C(C)C|32|435.65600000000006|4.908000000000004|35.58|3|1|0.5357142857142857|10|3|2|32|2|0.5760388868183434|0.4779346624117191|2.892764897846149|-0.8419588043812842|1|0|False|1|1
44213|N-[1,3-di(piperidin-1-yl)propan-2-yl]-2,2-diphenylacetamide|O=C(NC(CN1CCCCC1)CN1CCCCC1)C(c1ccccc1)c1ccccc1|31|419.613|4.275100000000003|35.580000000000005|3|1|0.5185185185185185|8|4|2|31|0|0.69387460061879|0.5970206430906428|2.276720927682664|-0.6008242785588644|1|1|False|1|1
44215|3-chloro-4-hydroxy-5-methoxybenzoic acid|COc1cc(C(=O)O)cc(Cl)c1O|13|202.593|1.7524000000000002|66.76|3|2|0.125|2|1|1|13|0|0.7669351227676048|0.3465365954779629|1.8148053608685544|-0.0452379101867691|1|0|False|1|1
44216|2-chloro-4-hydroxy-5-methoxybenzoic acid|COc1cc(C(=O)O)c(Cl)cc1O|13|202.593|1.7524000000000002|66.76|3|2|0.125|2|1|1|13|0|0.7669351227676048|0.3465365954779629|1.853395406117425|-0.0564011791399846|1|0|False|1|1
44220|N-[1,3-bis(diethylamino)propan-2-yl]-2,2-diphenylacetamide|CCN(CC)CC(CN(CC)CC)NC(=O)C(c1ccccc1)c1ccccc1|29|395.59100000000007|3.986900000000002|35.58|3|1|0.48|12|2|2|29|0|0.590267783828428|0.4501043419991201|2.3898332142041525|-0.6232277424919137|1|0|False|1|1
44222|4-[(4-methylphenyl)diazenyl]benzenesulfonic acid|Cc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1|19|276.317|3.6571200000000017|79.09|4|1|0.0769230769230769|3|2|2|19|0|0.6859388941056678|0.6732002863307026|2.125253297660948|-0.8006119550023052|1|0|True|1|1
44224|4-[(2,4-dimethylphenyl)diazenyl]benzenesulfonic acid|Cc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)c(C)c1|20|290.34400000000005|3.9655400000000025|79.09|4|1|0.1428571428571428|3|2|2|20|0|0.6858718601153337|0.684175801399549|2.238540131055773|-1.1732962274809402|1|0|True|1|1
44226|4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonic acid|O=S(=O)(O)c1ccc(N=Nc2ccc(Cl)cc2Cl)cc1|20|331.18000000000006|4.655500000000002|79.09|4|1|0.0|3|2|2|20|0|0.6562658875959562|0.7140112647996767|2.3034433478389893|-1.33372975895665|1|0|True|1|1
44227|4-isocyanato-N-(4-nitrophenyl)aniline|O=C=Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1|19|255.233|3.3057000000000007|84.6|5|1|0.0|4|2|2|19|0|0.3928354353038044|0.7154294688372101|2.1735463794219534|-1.3162699616777895|1|0|False|1|1
44228|N-ethyl-4-oxo-4-(2-phenylhydrazinyl)butanamide|CCNC(=O)CCC(=O)NNc1ccccc1|17|235.28700000000003|1.0459999999999994|70.23|3|3|0.3333333333333333|6|1|1|17|0|0.6452971581305753|0.3784625181853144|1.826264658763634|-1.568690379214047|1|0|False|1|1
44229|4-oxo-4-(2-phenylhydrazinyl)-N-propylbutanamide|CCCNC(=O)CCC(=O)NNc1ccccc1|18|249.31400000000005|1.4360999999999993|70.23|3|3|0.3846153846153846|7|1|1|18|0|0.6402770763020397|0.3865143450350755|1.807783751783772|-1.5271139787084331|1|0|False|1|1
44230|4-oxo-4-(2-phenylhydrazinyl)-N-propan-2-ylbutanamide|CC(C)NC(=O)CCC(=O)NNc1ccccc1|18|249.31400000000005|1.4344999999999994|70.23|3|3|0.3846153846153846|6|1|1|18|0|0.6679802547733923|0.387305837611701|1.8494068106073005|-1.4287890535012384|1|0|False|1|1
44231|N-cyclohexyl-4-oxo-4-(2-phenylhydrazinyl)butanamide|O=C(CCC(=O)NC1CCCCC1)NNc1ccccc1|21|289.379|2.3588|70.23|3|3|0.5|6|2|1|21|0|0.7040820955971762|0.4106434555891901|1.9077220567499504|-1.3759626884238336|1|0|False|1|1
44232|N-(2-cyanoethyl)-4-oxo-4-(2-phenylhydrazinyl)butanamide|N#CCCNC(=O)CCC(=O)NNc1ccccc1|19|260.297|0.9397799999999992|94.02|4|3|0.3076923076923077|7|1|1|19|0|0.5020835626838666|0.4439317735435916|2.0660386871142613|-1.6187108407292632|1|0|False|1|1
44233|6-(2-phenylhydrazinyl)-6-propyliminohexanoic acid|CCCN=C(CCCCC(=O)O)NNc1ccccc1|20|277.36800000000005|3.0566000000000004|73.72|3|3|0.4666666666666667|9|1|1|20|0|0.2805851731380854|0.3509684281404325|2.444961949237591|-0.42362983852684|1|0|False|1|1
44234|3-acridin-9-yl-2-aminopropanoic acid|NC(Cc1c2ccccc2nc2ccccc12)C(=O)O|20|266.29999999999995|2.3424|76.21|3|2|0.125|3|3|3|20|2|0.7133320794664395|0.6322491514103368|2.3848965991043194|0.281248873304785|1|0|False|1|1
44236|N'-[2-(dimethylamino)ethyl]-4-methylbenzenecarboximidamide|Cc1ccc(C(N)=NCCN(C)C)cc1|15|205.30500000000004|1.26192|41.62|2|1|0.4166666666666667|4|1|1|15|0|0.5937174517684378|0.2848944720988582|2.1233046009802763|-0.9487423204870264|1|0|False|1|1
44238|N'-[2-(diethylamino)ethyl]-4-methylbenzenecarboximidamide|CCN(CC)CCN=C(N)c1ccc(C)cc1|17|233.359|2.04212|41.62|2|1|0.5|6|1|1|17|0|0.6032622299236038|0.3073616019589284|2.17534939689784|-1.088073598860906|1|0|False|1|1
44240|4-amino-N'-[2-(diethylamino)ethyl]benzenecarboximidamide|CCN(CC)CCN=C(N)c1ccc(N)cc1|17|234.347|1.3158999999999994|67.64|3|2|0.4615384615384615|6|1|1|17|0|0.4429248887981145|0.4185273925917729|2.334208971365923|-0.8654729840488585|1|0|False|1|1
44242|N'-[2-(diethylamino)ethyl]-4-ethoxybenzenecarboximidamide|CCOc1ccc(C(N)=NCCN(CC)CC)cc1|19|263.38499999999993|2.1324|50.85|3|1|0.5333333333333333|8|1|1|19|0|0.5772304946656815|0.3955743436979749|2.1745691176899733|-1.1379534245773897|1|0|False|1|1
44243|2-[amino-(4-propoxyphenyl)methylidene]azaniumylethyl-diethylazanium;dichloride|CCCOc1ccc(C(N)=[NH+]CC[NH+](CC)CC)cc1|20|279.42799999999994|-0.813999999999997|53.66|1|3|0.5625|9|1|1|20|0|0.4088543035798636|0.2128036233615728|3.973672114072756|-0.39083813962807|1|0|False|1|1
44244|N'-[2-(diethylamino)ethyl]-4-propoxybenzenecarboximidamide|CCCOc1ccc(C(N)=NCCN(CC)CC)cc1|20|277.4119999999999|2.522500000000001|50.85|3|1|0.5625|9|1|1|20|0|0.5572084057177011|0.3588375610320897|2.208183652534295|-1.04509028972462|1|0|False|1|1
44246|4-propoxy-N'-(2-pyrrolidin-1-ylethyl)benzenecarboximidamide|CCCOc1ccc(C(N)=NCCN2CCCC2)cc1|20|275.3959999999999|2.2765000000000004|50.85|3|1|0.5625|7|2|1|20|0|0.6133014143365066|0.4153410875206129|2.100153726425921|-1.103603936360675|1|0|False|1|1
44247|N'-[2-(diethylamino)ethyl]-4-propan-2-yloxybenzenecarboximidamide|CCN(CC)CCN=C(N)c1ccc(OC(C)C)cc1|20|277.412|2.5209|50.85|3|1|0.5625|8|1|1|20|0|0.5865822033554063|0.4036579246282035|2.2757384527340943|-1.097677503485545|1|0|False|1|1
44249|4-propan-2-yloxy-N'-(2-pyrrolidin-1-ylethyl)benzenecarboximidamide|CC(C)Oc1ccc(C(N)=NCCN2CCCC2)cc1|20|275.3959999999999|2.2749|50.85|3|1|0.5625|6|2|1|20|0|0.6398551758756106|0.416195946487893|2.163442920897509|-1.14735361614435|1|0|False|1|1
44262|2-(benzo[a]anthracen-5-ylcarbamoylamino)acetic acid|O=C(O)CNC(=O)Nc1cc2cc3ccccc3cc2c2ccccc12|26|344.3700000000001|4.352300000000002|78.43|2|3|0.0476190476190476|3|4|4|26|0|0.3817474490460699|0.4545424990581708|2.08942025869443|-0.6210058925660499|1|0|False|1|1
44263|2-(benzo[a]anthracen-7-ylcarbamoylamino)acetic acid|O=C(O)CNC(=O)Nc1c2ccccc2cc2c1ccc1ccccc12|26|344.37000000000006|4.352300000000002|78.43|2|3|0.0476190476190476|3|4|4|26|0|0.38174744904607|0.4545424990581708|2.108339643309815|-0.4886356387085116|1|0|False|1|1
44265|benzo[a]anthracene-7-thiol|Sc1c2ccccc2cc2c1ccc1ccccc12|19|260.361|5.434900000000003|0.0|1|1|0.0|0|4|4|19|0|0.2429609341584601|0.3128475045679151|2.062757460008033|-0.1708386530452841|0|0|False|1|1
44266|benzo[a]anthracen-7-ylmethanethiol|SCc1c2ccccc2cc2c1ccc1ccccc12|20|274.388|5.576000000000003|0.0|1|1|0.0526315789473684|1|4|4|20|0|0.2614702942577557|0.3312155183685125|2.060084243892089|-0.0601946399381649|0|0|False|1|1
44271|7,12-dimethylbenzo[a]anthracene-8-carbonitrile|Cc1c2ccc3ccccc3c2c(C)c2cccc(C#N)c12|22|281.358|5.634720000000004|23.79|1|0|0.0952380952380952|0|4|4|22|0|0.3022994725584955|0.2096795776018273|2.265837642901042|-0.4326911803097819|0|0|False|1|1
44272|2-benzo[a]anthracen-7-ylacetonitrile|N#CCc1c2ccccc2cc2c1ccc1ccccc12|21|267.331|5.212280000000003|23.79|1|0|0.05|1|4|4|21|0|0.3427502280557581|0.215606119047499|2.081829972789489|-0.2529264707318761|0|0|False|1|1
44273|7-methylbenzo[a]anthracene-8-carbonitrile|Cc1c2ccc3ccccc3c2cc2cccc(C#N)c12|21|267.331|5.326300000000003|23.79|1|0|0.05|0|4|4|21|0|0.3119987693699511|0.2066648553503525|2.1346196607852583|-0.3325722966971046|0|0|False|1|1
44274|2,9,10-trimethylanthracene|Cc1ccc2c(C)c3ccccc3c(C)c2c1|17|220.315|4.918260000000004|0.0|0|0|0.1764705882352941|0|3|3|17|0|0.471699273640577|0.2555996806659703|1.840999274148249|-0.0656254383738647|1|0|False|1|1
44275|1-benzo[c]phenanthren-5-ylethanone|CC(=O)c1cc2ccc3ccccc3c2c2ccccc12|21|270.331|5.348800000000003|17.07|1|0|0.05|1|4|4|21|0|0.3364399854002572|0.2013687600841882|1.8411697238369624|0.0587559808541523|0|0|False|1|1
44276|8-pentylbenzo[a]anthracene|CCCCCc1cccc2cc3c(ccc4ccccc43)cc12|23|298.42900000000003|6.878900000000006|0.0|0|0|0.217391304347826|4|4|4|23|0|0.2187323189781342|0.3108660124984904|1.922206515055283|0.1016969484696695|0|0|False|1|1
44277|N-benzyl-N-pentylcyclohexanamine|CCCCCN(Cc1ccccc1)C1CCCCC1|19|259.437|5.011500000000005|3.24|1|0|0.6666666666666666|7|2|1|19|0|0.6220108538128284|0.2506635865903584|1.7988497677003412|-1.0546139847424945|0|0|False|1|1
44278|N,N-dimethyl-4-(2-naphthalen-1-ylethenyl)aniline|CN(C)c1ccc(C=Cc2cccc3ccccc23)cc1|21|273.379|5.076200000000004|3.24|1|0|0.1|3|3|3|21|0|0.6016980936169467|0.363396301623845|1.83897703783444|-0.5765099437077238|0|0|True|1|1
44279|4,5-dimethylchrysene|Cc1cccc2ccc3c4ccccc4cc(C)c3c12|20|256.348|5.763040000000005|0.0|0|0|0.1|0|4|4|20|0|0.3506276823536388|0.2349734129231123|1.9448142038795009|-0.0066759636352099|0|0|False|1|1
44281|7-(ethoxymethyl)benzo[a]anthracene|CCOCc1c2ccccc2cc2c1ccc1ccccc12|22|286.374|5.682700000000005|9.23|1|0|0.1428571428571428|3|4|4|22|0|0.3474314391934027|0.2050307837715458|1.9670977950565776|-0.0367439364900999|0|0|False|1|1
44282|8-heptylbenzo[a]anthracene|CCCCCCCc1cccc2cc3c(ccc4ccccc43)cc12|25|326.48300000000006|7.659100000000006|0.0|0|0|0.28|6|4|4|25|0|0.1937061474965236|0.3264011439576442|1.9738082008336093|0.136217780012896|0|0|False|1|1
44283|8-hexylbenzo[a]anthracene|CCCCCCc1cccc2cc3c(ccc4ccccc43)cc12|24|312.4560000000001|7.269000000000005|0.0|0|0|0.25|5|4|4|24|0|0.2063871664733953|0.321441038893743|1.94771601092393|0.1418935208467666|0|0|False|1|1
44284|chrysen-1-ol|Oc1cccc2c1ccc1c3ccccc3ccc21|19|244.293|4.851800000000003|20.23|1|1|0.0|0|4|4|19|0|0.4382001128928585|0.2321702575391948|1.733424218249791|0.1156009279627158|1|0|False|1|1
44285|chrysen-3-ol|Oc1ccc2ccc3c4ccccc4ccc3c2c1|19|244.293|4.8518000000000026|20.23|1|1|0.0|0|4|4|19|0|0.4382001128928585|0.2321702575391948|1.7630401523157246|0.2827091617493473|1|0|False|1|1
44286|chrysen-4-ol|Oc1cccc2ccc3c4ccccc4ccc3c12|19|244.293|4.851800000000003|20.23|1|1|0.0|0|4|4|19|0|0.4382001128928585|0.2321702575391948|1.8219110314366065|0.4264184454007159|1|0|False|1|1
44289|10-chloro-7-ethyl-11-methylbenzo[c]acridine|CCc1c2ccc(Cl)c(C)c2nc2c1ccc1ccccc12|22|305.808|6.065420000000004|12.89|1|0|0.15|1|4|4|22|0|0.3072659109046|0.1962655585847514|2.216323357186757|-0.6849632726523273|0|0|False|1|1
44293|N-acetyl-N-(9H-fluoren-1-yl)acetamide|CC(=O)N(C(C)=O)c1cccc2c1Cc1ccccc1-2|20|265.312|3.1572000000000022|37.38|2|0|0.1764705882352941|1|3|2|20|0|0.6774615169556845|0.2934849448348486|2.372310026160669|-0.2249572268730399|1|0|False|1|1
44295|8-methoxybenzo[a]anthracene|COc1cccc2cc3c(ccc4ccccc43)cc12|20|258.32|5.154800000000003|9.23|1|0|0.0526315789473684|1|4|4|20|0|0.3384902090584024|0.1716908570799131|1.7936560822232508|-0.01492721259691|0|0|False|1|1
44299|benzo[c]acridin-7-ylmethyl-(4-nitrophenyl)diazene|O=[N+]([O-])c1ccc(N=NCc2c3ccccc3nc3c2ccc2ccccc23)cc1|30|392.4180000000001|6.733300000000004|80.75|5|0|0.0416666666666666|4|5|5|30|0|0.1117063588716502|0.5485814900687279|2.582610396374556|-0.7121118682983365|0|0|True|1|1
44300|[2-hydroxy-4-(4-nitrophenyl)phenyl]azanium;chloride|[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1O|17|231.231|1.8407999999999995|91.01|3|2|0.0|2|2|2|17|0|0.6098211619864952|0.5033160840570883|2.6464220646556136|-0.5336872071821764|1|0|False|1|1
44302|2-(dimethylamino)-5-phenylphenol|CN(C)c1ccc(-c2ccccc2)cc1O|16|213.28|3.1252000000000018|23.47|2|1|0.1428571428571428|2|2|2|16|0|0.8280845103785905|0.3183127890686539|1.7719238599637157|-0.4003885813334312|1|0|False|1|1
44306|12-methylbenzo[a]anthracene-7-carbonitrile|Cc1c2ccccc2c(C#N)c2ccc3ccccc3c12|21|267.331|5.326300000000003|23.79|1|0|0.05|0|4|4|21|0|0.3119987693699511|0.2066648553503525|2.078438324089168|-0.2726426328741522|0|0|False|1|1
44307|7-(ethoxymethyl)-12-methylbenzo[a]anthracene|CCOCc1c2ccccc2c(C)c2c1ccc1ccccc12|23|300.401|5.991120000000006|9.23|1|0|0.1818181818181818|3|4|4|23|0|0.3333160762713089|0.2078704358019373|2.1278506799772785|0.1950854489809044|0|0|False|1|1
44308|5-propylbenzo[c]phenanthrene|CCCc1cc2ccc3ccccc3c2c2ccccc12|21|270.375|6.0987000000000045|0.0|0|0|0.1428571428571428|2|4|4|21|0|0.3860407557358686|0.2667776762230291|1.824760493881304|0.1349436728995905|0|0|False|1|1
44310|6-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene|Cc1cc2c(c3cc4ccccc4cc13)CCCC2|19|246.35299999999992|5.180220000000003|0.0|0|0|0.2631578947368421|0|4|3|19|0|0.4793425555804768|0.2626519572647167|2.07875718528276|0.1369452383949843|0|0|False|1|1
44312|2-benzo[a]anthracen-7-ylethanol|OCCc1c2ccccc2cc2c1ccc1ccccc12|21|272.347|4.681000000000004|20.23|1|1|0.1|2|4|4|21|0|0.4147051816243245|0.2680420112160586|1.933834687429688|0.2591192404996476|1|0|False|1|1
44315|5-propan-2-ylbenzo[c]phenanthrene|CC(C)c1cc2ccc3ccccc3c2c2ccccc12|21|270.375|6.269600000000005|0.0|0|0|0.1428571428571428|1|4|4|21|0|0.3574998603770019|0.2481792819528638|1.8485740113527245|0.1481950589738429|0|0|False|1|1
44316|7-ethyl-5-methoxybenzo[a]anthracene|CCc1c2ccccc2cc2c1cc(OC)c1ccccc12|22|286.374|5.7172000000000045|9.23|1|0|0.1428571428571428|2|4|4|22|0|0.3382090267687896|0.189807331124296|1.9536406648790656|0.0192056737099591|0|0|False|1|1
44317|8-methoxy-7-methylbenzo[a]anthracene|COc1cccc2cc3c(ccc4ccccc43)c(C)c12|21|272.34700000000004|5.463220000000004|9.23|1|0|0.1|1|4|4|21|0|0.3299022238194461|0.1742323463839071|1.9559157515797096|0.1798123557394809|0|0|False|1|1
44319|7-ethylbenzo[c]acridine|CCc1c2ccccc2nc2c1ccc1ccccc12|20|257.336|5.103600000000004|12.89|1|0|0.1052631578947368|1|4|4|20|0|0.3411419970193492|0.1868995902416091|1.92207798574346|-0.3364962721130999|0|0|False|1|1
44326|12-[2-(2-nitrophenyl)ethenyl]benzo[a]acridine|O=[N+]([O-])c1ccccc1C=Cc1c2ccccc2nc2ccc3ccccc3c12|29|376.4150000000001|6.619800000000004|56.03|3|0|0.0|3|5|5|29|0|0.1538302959908916|0.4120835806446943|2.3072129758198674|-0.5647275377724242|0|0|False|1|1
44327|7-[2-(3-nitrophenyl)ethenyl]benzo[c]acridine|O=[N+]([O-])c1cccc(C=Cc2c3ccccc3nc3c2ccc2ccccc23)c1|29|376.4150000000001|6.619800000000004|56.03|3|0|0.0|3|5|5|29|0|0.1538302959908917|0.4120835806446943|2.297440849123035|-0.5810107610467827|0|0|False|1|1
44328|7-[2-(2-nitrophenyl)ethenyl]benzo[c]acridine|O=[N+]([O-])c1ccccc1C=Cc1c2ccccc2nc2c1ccc1ccccc12|29|376.4150000000001|6.619800000000005|56.03|3|0|0.0|3|5|5|29|0|0.1538302959908916|0.4120835806446943|2.3131879984443025|-0.5992906380798999|0|0|False|1|1
44329|7-[2-(4-nitrophenyl)ethenyl]benzo[c]acridine|O=[N+]([O-])c1ccc(C=Cc2c3ccccc3nc3c2ccc2ccccc23)cc1|29|376.4150000000001|6.619800000000004|56.03|3|0|0.0|3|5|5|29|0|0.1538302959908917|0.4120835806446943|2.266324469032538|-0.4684647007293828|0|0|False|1|1
44333|6a,7,7a,12,13,13a,14,14a-octahydronaphtho[1,2-b]phenanthrene|C1=CC2CC3c4ccccc4CCC3CC2c2ccccc21|22|286.41799999999995|5.553200000000005|0.0|0|0|0.3636363636363636|0|5|2|22|8|0.5950748411451896|0.2493322400360831|3.542654552001664|1.0435821375348042|0|0|False|1|1
44334|1-nitrochrysene|O=[N+]([O-])c1cccc2c1ccc1c3ccccc3ccc21|21|273.291|5.054400000000003|43.14|2|0|0.0|1|4|4|21|0|0.2763681606922173|0.30065945832444|1.8503785510752968|-0.7093728944209666|0|0|False|1|1
44336|1,4-dichloro-2-(4-propan-2-ylphenyl)benzene|CC(C)c1ccc(-c2cc(Cl)ccc2Cl)cc1|17|265.183|5.783800000000004|0.0|0|0|0.2|2|2|2|17|0|0.6448165426364543|0.2724121787129055|1.5963061890418668|-0.8443110146450941|0|0|False|1|1
44337|4-hydroxy-5-methoxyphthalic acid|COc1cc(C(=O)O)c(C(=O)O)cc1O|15|212.157|0.7971999999999999|104.06|4|3|0.1111111111111111|3|1|1|15|0|0.6839608111865446|0.3796982058335251|1.9060632963187096|0.52755143999188|1|0|False|1|1
44338|2-(7-hydroxynaphthalen-1-yl)oxyacetic acid|O=C(O)COc1cccc2ccc(O)cc12|16|218.208|2.0088|66.76|3|2|0.0833333333333333|3|2|2|16|0|0.8264652185235725|0.5394756229352519|1.8115515522714103|-0.0177420476478748|1|0|False|1|1
44339|7-ethyl-9-methylbenzo[c]acridine|CCc1c2cc(C)ccc2nc2c1ccc1ccccc12|21|271.363|5.4120200000000045|12.89|1|0|0.15|1|4|4|21|0|0.3329141635672237|0.1896767389903452|2.015726596472522|-0.5141682265853809|0|0|False|1|1
44340|3,8,12-trimethylbenzo[a]acridine|Cc1ccc2c(ccc3nc4c(C)cccc4c(C)c32)c1|21|271.363|5.466460000000004|12.89|1|0|0.15|0|4|4|21|0|0.3052358705913932|0.1818214185440696|2.1084874665860163|-0.557704104954619|0|0|False|1|1
44341|9,10,12-trimethylbenzo[a]acridine|Cc1cc2nc3ccc4ccccc4c3c(C)c2cc1C|21|271.36300000000006|5.466460000000003|12.89|1|0|0.15|0|4|4|21|0|0.3052358705913932|0.1818214185440696|2.07210438966294|-0.3809603393201524|0|0|False|1|1
44342|5,7,11-trimethylbenzo[c]acridine|Cc1cc2c(C)c3cccc(C)c3nc2c2ccccc12|21|271.363|5.466460000000004|12.89|1|0|0.15|0|4|4|21|0|0.3052358705913932|0.1818214185440696|2.118809774278324|-0.2985072189833667|0|0|False|1|1
44343|N-hydroxy-N-quinolin-4-ylacetamide|CC(=O)N(O)c1ccnc2ccccc12|15|202.213|1.9769|53.43000000000001|3|1|0.0909090909090909|1|2|2|15|0|0.5678613112279307|0.4338771244129393|2.36039136056216|-0.52885388208344|1|0|False|1|1
44344|2-amino-5-(4-methoxyphenyl)phenol|COc1ccc(-c2ccc(N)c(O)c2)cc1|16|215.252|2.6500000000000004|55.48|3|2|0.0769230769230769|2|2|2|16|0|0.5977757457341057|0.4864253531854778|1.675083859963717|0.11480952111765|1|0|False|1|1
44345|[2-hydroxy-4-(4-methoxyphenyl)phenyl]azanium;chloride|COc1ccc(-c2ccc([NH3+])c(O)c2)cc1|16|216.26|1.9412|57.10000000000001|2|2|0.0769230769230769|2|2|2|16|0|0.8055960139163959|0.3960177764716846|2.467631552271408|0.0582519242884437|1|0|False|1|1
44346|N-(2-methyl-4-phenylphenyl)acetamide|CC(=O)Nc1ccc(-c2ccccc2)cc1C|17|225.291|3.620420000000002|29.1|1|1|0.1333333333333333|2|2|2|17|0|0.8305346160673892|0.2831254726471853|1.4300021587636351|-1.254894254591047|1|0|False|1|1
44352|4-(isoquinolin-4-yldiazenyl)-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2cncc3ccccc23)cc1|21|276.343|4.716200000000003|40.85|4|0|0.1176470588235294|3|3|3|21|0|0.6495409053731226|0.5540378402955841|2.394636810848312|-1.1564654645820096|1|0|True|1|1
44353|4-(isoquinolin-5-yldiazenyl)-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2cccc3cnccc23)cc1|21|276.343|4.716200000000003|40.85|4|0|0.1176470588235294|3|3|3|21|0|0.6495409053731226|0.5540378402955841|2.3447157515797112|-1.2849031166243907|1|0|True|1|1
44354|4-(isoquinolin-8-yldiazenyl)-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2cccc3ccncc23)cc1|21|276.343|4.716200000000003|40.85|4|0|0.1176470588235294|3|3|3|21|0|0.6495409053731226|0.5540378402955841|2.3791881349340613|-1.2017356161487716|1|0|True|1|1
44356|4-(pyridine-4-carbonylhydrazinylidene)heptanedioic acid|O=C(O)CCC(CCC(=O)O)=NNC(=O)c1ccncc1|21|293.27900000000005|0.8969999999999994|128.95|5|3|0.3076923076923077|8|1|1|21|0|0.4820566013670375|0.4261777601221941|2.4062147079653275|-0.8393193706772857|1|0|False|1|1
44359|dipotassium;benzo[a]pyrene-7,8-dicarboxylate|O=C([O-])c1ccc2c(cc3ccc4cccc5ccc2c3c45)c1C(=O)[O-]|26|338.3180000000001|2.464200000000001|80.25999999999999|4|0|0.0|2|5|5|26|0|0.3657179052759763|0.4428009575465837|2.9416652482994188|0.0679283896271692|1|0|False|1|1
44360|benzo[a]pyrene-7,8-dicarboxylic acid|O=C(O)c1ccc2c(cc3ccc4cccc5ccc2c3c45)c1C(=O)O|26|340.3340000000001|5.133600000000003|74.6|2|2|0.0|2|5|5|26|0|0.3448226431160814|0.3807201209371222|2.248552982187153|0.2833227620546385|0|0|False|1|1
44361|disodium;benzo[a]pyrene-7,8-dicarboxylate|O=C([O-])c1ccc2c(cc3ccc4cccc5ccc2c3c45)c1C(=O)[O-]|26|338.3180000000001|2.464200000000001|80.25999999999999|4|0|0.0|2|5|5|26|0|0.3657179052759763|0.4428009575465837|2.9416652482994188|0.0679283896271692|1|0|False|1|1
44362|2-(naphtho[1,2-b]phenanthren-14-ylcarbamoylamino)acetic acid|O=C(O)CNC(=O)Nc1c2ccc3ccccc3c2cc2ccc3ccccc3c12|30|394.4300000000001|5.505500000000003|78.43|2|3|0.04|3|5|5|30|0|0.2790214665783068|0.3897215401866628|2.306770053958349|-0.3679641769340434|0|0|False|1|1
44363|pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-one|O=C1c2ccc3ccccc3c2-c2ccc3ccccc3c21|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3806096039025778|0.1952051147691215|1.8834265524530287|0.3640663625785318|0|0|False|1|1
44365|7,14-dipropylnaphtho[1,2-b]phenanthrene-7,14-diol|CCCC1(O)c2ccc3ccccc3c2C(O)(CCC)c2ccc3ccccc3c21|30|396.5300000000001|6.378400000000007|40.46|2|2|0.2857142857142857|4|5|4|30|4|0.4201827219843858|0.4887255776836114|3.4647766278267955|0.2403457614908933|0|0|False|1|1
44369|3-methyl-1,2-dihydrobenzo[j]aceanthrylene-1,2-diol;2,4,6-trinitrophenol|Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3O|23|300.357|4.535020000000005|40.46|2|2|0.1428571428571428|0|5|4|23|4|0.3697090684027505|0.3526328448859693|3.2263943774108483|0.4094750407144695|1|0|False|1|1
44370|3-methyl-1,2-dihydrobenzo[j]aceanthrylene-1,2-diol|Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3O|23|300.357|4.535020000000005|40.46|2|2|0.1428571428571428|0|5|4|23|4|0.3697090684027505|0.3526328448859693|3.2263943774108483|0.4094750407144695|1|0|False|1|1
44375|pentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2(7),8,12(20),13,15,17-heptaene|c1ccc2c3c4c(cc5c(c4cc2c1)CCCC5)CC3|20|258.3639999999999|4.970400000000003|0.0|0|0|0.3|0|5|3|20|0|0.4993187878955604|0.2661290561549007|2.4691004107760524|0.4320114669348249|1|0|False|1|1
44378|2-[2-methyl-4-[(2-methylphenyl)diazenyl]anilino]-2-oxoacetic acid|Cc1ccccc1N=Nc1ccc(NC(=O)C(=O)O)c(C)c1|22|297.3140000000001|3.741940000000002|91.12|4|2|0.125|3|2|2|22|0|0.6674039058168524|0.6901838206799397|2.277431553908068|-1.3263660020539456|1|0|True|1|1
44383|[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride|COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC|28|387.44000000000017|1.0567999999999995|103.04|8|1|0.5263157894736842|4|4|2|28|2|0.8306226664509899|0.558678475327253|2.8316056155820224|-0.887952870185611|1|0|False|1|1
44384|2-[[3-(trifluoromethyl)phenoxy]methyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|FC(F)(F)c1cccc(OCC2=NCC[NH2+]2)c1|17|245.224|1.0597|38.2|2|1|0.3636363636363636|3|2|1|17|0|0.8492135915286885|0.2743318097165447|3.446114658763633|-1.1429786723351236|1|0|False|1|1
44385|2-[[3-(trifluoromethyl)phenoxy]methyl]-4,5-dihydro-1H-imidazole|FC(F)(F)c1cccc(OCC2=NCCN2)c1|17|244.21599999999995|2.0859|33.62|3|1|0.3636363636363636|3|2|1|17|0|0.8828028674899382|0.3315010053859928|2.4385646587636334|-1.113855951560241|1|0|False|1|1
44387|12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18-nonaene|c1ccc2c(c1)CCc1c-2[nH]c2ccc3ccccc3c12|21|269.34700000000004|5.086700000000003|15.79|0|1|0.1|0|5|4|21|0|0.4575987794457651|0.2037442515525424|2.127902961091509|0.1755183156938381|0|0|False|1|1
44394|(5-hydroxy-2-phenyl-1-benzofuran-4-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2oc(-c3ccccc3)cc12|20|268.336|2.4499000000000004|37.81|2|2|0.1764705882352941|3|3|3|20|0|0.7654479108711256|0.4519482682882868|3.008580572719373|0.4749348820492499|1|0|True|1|1
44395|4-[(dimethylamino)methyl]-2-phenyl-1-benzofuran-5-ol|CN(C)Cc1c(O)ccc2oc(-c3ccccc3)cc12|20|267.328|3.867000000000002|36.61|3|1|0.1764705882352941|3|3|3|20|0|0.7823390004947143|0.5469920223386665|2.1195384674562145|0.1350344003898|1|0|True|1|1
44396|(5-hydroxy-3-phenyl-1-benzofuran-4-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2occ(-c3ccccc3)c12|20|268.336|2.4499000000000004|37.81|2|2|0.1764705882352941|3|3|3|20|0|0.7654479108711256|0.4519482682882868|3.154361139520992|0.36967908840464|1|0|True|1|1
44397|4-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-5-ol|CN(C)Cc1c(O)ccc2occ(-c3ccccc3)c12|20|267.328|3.8670000000000018|36.61|3|1|0.1764705882352941|3|3|3|20|0|0.7823390004947144|0.5469920223386665|2.269198386484554|0.01439490084349|1|0|True|1|1
44398|(6-hydroxy-3-phenyl-1-benzofuran-7-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2c(-c3ccccc3)coc12|20|268.336|2.4499000000000004|37.81|2|2|0.1764705882352941|3|3|3|20|0|0.7654479108711256|0.4519482682882868|3.0709830018691697|0.3579713859407|1|0|True|1|1
44399|7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol|CN(C)Cc1c(O)ccc2c(-c3ccccc3)coc12|20|267.328|3.867000000000002|36.61|3|1|0.1764705882352941|3|3|3|20|0|0.7823390004947143|0.5469920223386665|2.171799196201153|-0.0369823624672499|1|0|True|1|1
44400|(5-hydroxy-6-nitro-2-phenyl-1-benzofuran-4-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)c([N+](=O)[O-])cc2oc(-c3ccccc3)cc12|23|313.333|2.3581000000000003|80.95|4|2|0.1764705882352941|4|3|3|23|0|0.5721412510250401|0.8134510891122122|3.222666936435372|-0.0454477740713434|1|0|True|1|1
44401|4-[(dimethylamino)methyl]-6-nitro-2-phenyl-1-benzofuran-5-ol|CN(C)Cc1c(O)c([N+](=O)[O-])cc2oc(-c3ccccc3)cc12|23|312.325|3.7752000000000017|79.75|5|1|0.1764705882352941|4|3|3|23|0|0.5856110964711485|0.8407282656826306|2.448450590281526|-0.3045588921385174|1|0|True|1|1
44402|(3-bromo-5-hydroxy-2-phenyl-1-benzofuran-4-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2oc(-c3ccccc3)c(Br)c12|21|347.232|3.2124000000000024|37.81|2|2|0.1764705882352941|3|3|3|21|0|0.7636044249774742|0.4934812018649071|3.286274911175324|0.5086855388630049|1|0|True|1|1
44403|3-bromo-4-[(dimethylamino)methyl]-2-phenyl-1-benzofuran-5-ol|CN(C)Cc1c(O)ccc2oc(-c3ccccc3)c(Br)c12|21|346.224|4.629500000000002|36.61|3|1|0.1764705882352941|3|3|3|21|0|0.7512617742699194|0.5940578345714906|2.43111767519097|0.1703196459476238|1|0|True|1|1
44404|(2-bromo-5-hydroxy-3-phenyl-1-benzofuran-4-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2oc(Br)c(-c3ccccc3)c12|21|347.232|3.2124000000000024|37.81|2|2|0.1764705882352941|3|3|3|21|0|0.7636044249774742|0.4934812018649071|3.296457701266588|0.3631784189406714|1|0|True|1|1
44405|2-bromo-4-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-5-ol|CN(C)Cc1c(O)ccc2oc(Br)c(-c3ccccc3)c12|21|346.22400000000005|4.629500000000004|36.61|3|1|0.1764705882352941|3|3|3|21|0|0.7512617742699191|0.5940578345714906|2.441300465282234|0.0248125260252904|1|0|True|1|1
44406|(2-bromo-6-hydroxy-3-phenyl-1-benzofuran-7-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2c(-c3ccccc3)c(Br)oc12|21|347.232|3.2124000000000024|37.81|2|2|0.1764705882352941|3|3|3|21|0|0.7636044249774742|0.493481201864907|3.253633190184451|0.3024598084438238|1|0|True|1|1
44407|2-bromo-7-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-6-ol|CN(C)Cc1c(O)ccc2c(-c3ccccc3)c(Br)oc12|21|346.224|4.629500000000002|36.61|3|1|0.1764705882352941|3|3|3|21|0|0.7512617742699194|0.5940578345714906|2.3849301914882304|-0.0736866186113666|1|0|True|1|1
44408|(3-chloro-5-hydroxy-2-phenyl-1-benzofuran-4-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2oc(-c3ccccc3)c(Cl)c12|21|302.781|3.1033000000000017|37.81|2|2|0.1764705882352941|3|3|3|21|0|0.7800016330563211|0.471676907908722|3.262612068932821|0.3844821611217667|1|0|True|1|1
44409|3-chloro-4-[(dimethylamino)methyl]-2-phenyl-1-benzofuran-5-ol|CN(C)Cc1c(O)ccc2oc(-c3ccccc3)c(Cl)c12|21|301.773|4.520400000000002|36.61|3|1|0.1764705882352941|3|3|3|21|0|0.7724464254237805|0.5681125445811902|2.407454832948467|0.0461162682063857|1|0|True|1|1
44410|5,6-bis(4-methoxyphenyl)-3-methyl-1,2,4-triazine|COc1ccc(-c2nnc(C)nc2-c2ccc(OC)cc2)cc1|23|307.353|3.531220000000002|57.13000000000001|5|0|0.1666666666666666|4|3|3|23|0|0.7377298121017384|0.6778835102767599|1.9460950177290783|-0.6854056142808651|1|0|False|1|1
44415|(4-carbamoylacridin-9-yl)-[4-(methanesulfonamido)-2-methoxyphenyl]azanium;chloride|COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(N)=O)cccc12|31|437.5010000000002|2.3936|127.98999999999998|5|3|0.0909090909090909|6|4|4|31|0|0.3151816794922101|0.7053277122406895|3.0714798309233515|-0.8393604725040839|1|0|True|1|1
44416|9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide|COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(N)=O)cccc12|31|436.4930000000002|3.6106000000000016|123.41|6|3|0.0909090909090909|6|4|4|31|0|0.3968387917256101|0.6733625194898656|2.299883013947224|-1.1413970849656645|1|0|True|1|1
44417|N-(1H-indol-3-ylmethyl)pyridine-4-carboxamide|O=C(NCc1c[nH]c2ccccc12)c1ccncc1|19|251.289|2.492900000000001|57.78|2|2|0.0666666666666666|3|3|3|19|0|0.7510128130970755|0.4928009390894751|1.8360514160519903|-1.183876757956744|1|0|False|1|1
44418|N-[2-(2-methyl-3H-indol-3-yl)ethyl]pyridine-4-carboxamide|CC1=Nc2ccccc2C1CCNC(=O)c1ccncc1|21|279.343|3.0913000000000013|54.35|3|1|0.2352941176470588|4|3|2|21|2|0.9346383319017498|0.5849236478948826|2.8604107518811617|-0.8748421807042284|1|0|False|1|1
44419|3-chloro-6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-8-ol;dihydrochloride|CN1CCN(C2Cc3cc(Cl)ccc3Sc3ccc(O)cc32)CC1|24|360.91000000000014|4.041400000000003|26.71|4|1|0.3684210526315789|1|4|2|24|2|0.8298230138274827|0.5080019879338715|2.955624169223757|-0.2191665979031208|1|0|True|1|1
44420|3-chloro-6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-8-ol|CN1CCN(C2Cc3cc(Cl)ccc3Sc3ccc(O)cc32)CC1|24|360.91000000000014|4.041400000000003|26.71|4|1|0.3684210526315789|1|4|2|24|2|0.8298230138274827|0.5080019879338715|2.955624169223757|-0.2191665979031208|1|0|True|1|1
44421|2-(10-chloro-6-oxo-7H-indolo[2,3-c]quinolin-5-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCn1c(=O)c2[nH]c3ccc(Cl)cc3c2c2ccccc21|24|340.8340000000001|2.4339000000000004|42.23|2|2|0.2105263157894736|3|4|4|24|0|0.5907620925003862|0.4443949186449042|3.114378279103141|-0.5437325725883168|1|0|False|1|1
44422|10-chloro-5-[2-(dimethylamino)ethyl]-7H-indolo[2,3-c]quinolin-6-one|CN(C)CCn1c(=O)c2[nH]c3ccc(Cl)cc3c2c2ccccc21|24|339.8260000000001|3.851000000000002|41.03|3|1|0.2105263157894736|3|4|4|24|0|0.6156270982414894|0.538394148509804|2.3080454736732765|-0.9321707005547336|1|0|False|1|1
44423|diethyl-[2-(2-phenoxyacetyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)COc1ccccc1|18|252.334|0.5333000000000008|39.97|3|1|0.5|8|1|1|18|0|0.6862523274402144|0.356047784661701|3.0784018513312805|-0.6335238054421666|1|0|False|1|1
44426|7-ethyl-2-(morpholin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|CCc1ccc2c(c1)C(=O)C(CN1CCOCC1)CC2|20|273.376|2.3263000000000007|29.540000000000003|3|0|0.5882352941176471|3|3|1|20|2|0.8462722090015169|0.2789415173402956|2.7382427389898414|-0.48365487707289|1|0|False|1|1
44430|N-[2-(dimethylamino)ethyl]-2-phenylacetamide|CN(C)CCNC(=O)Cc1ccccc1|15|206.289|0.9068999999999996|32.34|2|1|0.4166666666666667|5|1|1|15|0|0.77626574677915|0.2720401326702279|1.54262103089183|-1.4298870727497863|1|0|False|1|1
44431|N-[2-(dimethylamino)ethyl]-4-phenylbutanamide|CN(C)CCNC(=O)CCCc1ccccc1|17|234.343|1.6870999999999992|32.34|2|1|0.5|7|1|1|17|0|0.7783589083300191|0.2863171904235321|1.619671389532865|-1.0637840684406588|1|0|False|1|1
44432|N-[2-(dimethylamino)ethyl]-3-phenylbutanamide|CC(CC(=O)NCCN(C)C)c1ccccc1|17|234.343|1.858|32.34|2|1|0.5|6|1|1|17|2|0.8145415274852322|0.2877661427282419|2.238169980092156|-1.1346784849976057|1|0|False|1|1
44433|N-[2-(diethylamino)ethyl]-4-phenylbutanamide|CCN(CC)CCNC(=O)CCCc1ccccc1|19|262.397|2.4673|32.34|2|1|0.5625|9|1|1|19|0|0.7412425878483131|0.2565773748085344|1.7343822768578503|-1.174102280212484|1|0|False|1|1
44434|N-[2-(diethylamino)ethyl]-2-phenylbutanamide|CCC(C(=O)NCCN(CC)CC)c1ccccc1|19|262.397|2.638200000000001|32.34|2|1|0.5625|8|1|1|19|2|0.7808782356937845|0.2891717834142566|2.3648907662581|-1.2997819012380212|1|0|False|1|1
44435|N-[2-(diethylamino)ethyl]-3-phenylbutanamide|CCN(CC)CCNC(=O)CC(C)c1ccccc1|19|262.397|2.6382000000000003|32.34|2|1|0.5625|8|1|1|19|2|0.7808782356937845|0.2891717834142566|2.3311871378110745|-1.2375341266055422|1|0|False|1|1
44438|4-[1-hydroxy-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-2-methylsulfinylphenol;hydrochloride|COc1ccc(CCC(C)NCC(O)c2ccc(O)c(S(C)=O)c2)cc1|26|377.5060000000001|2.7825000000000006|78.78999999999999|5|3|0.4|9|2|2|26|6|0.6262556840264005|0.6574728510589719|3.339033708225455|0.0565541686012268|1|0|False|1|1
44439|4-[1-hydroxy-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-2-methylsulfinylphenol|COc1ccc(CCC(C)NCC(O)c2ccc(O)c(S(C)=O)c2)cc1|26|377.5060000000001|2.7825000000000006|78.78999999999999|5|3|0.4|9|2|2|26|6|0.6262556840264005|0.6574728510589719|3.339033708225455|0.0565541686012268|1|0|False|1|1
44442|2-(2-hydroxy-3-phenoxypropyl)guanidine|NC(N)=NCC(O)COc1ccccc1|15|209.249|-0.3002999999999995|93.86|3|3|0.3|5|1|1|15|2|0.4581473363864083|0.3499552403487155|2.551740585327672|0.3801594306862288|1|0|False|1|1
44444|2-[2-hydroxy-3-(2-methylphenoxy)propyl]guanidine|Cc1ccccc1OCC(O)CN=C(N)N|16|223.276|0.00812|93.86|3|3|0.3636363636363636|5|1|1|16|2|0.4838308279795438|0.357466147309038|2.6476410567572017|0.2271521661269958|1|0|False|1|1
44445|[amino(azaniumylidene)methyl]-[2-hydroxy-3-(3-methylphenoxy)propyl]azanium;sulfate|Cc1cccc(OCC(O)C[NH2+]C(N)=[NH2+])c1|16|225.292|-2.628079999999998|97.68|2|4|0.3636363636363636|5|1|1|16|2|0.3258731756988708|0.2169940067231134|3.906454693120837|-0.6644415283292731|0|0|False|1|1
44446|2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine|Cc1cccc(OCC(O)CN=C(N)N)c1|16|223.276|0.00812|93.86|3|3|0.3636363636363636|5|1|1|16|2|0.4838308279795438|0.357466147309038|2.674987210603355|0.0322881336434144|1|0|False|1|1
44447|[amino(azaniumylidene)methyl]-[2-hydroxy-3-(4-methylphenoxy)propyl]azanium;sulfate|Cc1ccc(OCC(O)C[NH2+]C(N)=[NH2+])cc1|16|225.292|-2.628079999999997|97.68|2|4|0.3636363636363636|5|1|1|16|2|0.3258731756988708|0.2169940067231134|3.81207112668727|-0.4508831426554606|0|0|False|1|1
44448|2-[2-hydroxy-3-(4-methylphenoxy)propyl]guanidine|Cc1ccc(OCC(O)CN=C(N)N)cc1|16|223.276|0.0081200000000004|93.86|3|3|0.3636363636363636|5|1|1|16|2|0.4838308279795438|0.357466147309038|2.580603644169788|0.2458465193172269|1|0|False|1|1
44450|2-[2-hydroxy-3-(phenoxymethoxy)propyl]guanidine|NC(N)=NCC(O)COCOc1ccccc1|17|239.275|-0.3261999999999991|103.09000000000002|4|3|0.3636363636363636|7|1|1|17|2|0.2615965947985079|0.4146319888364002|2.811511960452224|0.5127221609814373|1|0|False|1|1
44452|2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]guanidine|COc1ccc(OCC(O)CN=C(N)N)cc1|17|239.275|-0.2916999999999996|103.09|4|3|0.3636363636363636|6|1|1|17|2|0.4672360426675748|0.4158083826254093|2.543828245231273|0.4350643236766842|1|0|False|1|1
44453|[amino(azaniumylidene)methyl]-[2-hydroxy-3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium;sulfate|Cc1cc(OCC(O)C[NH2+]C(N)=[NH2+])ccc1C(C)C|19|267.373|-1.5046799999999971|97.68|2|4|0.5|6|1|1|19|2|0.3726756649933682|0.2313199997574126|3.8992434171588073|-0.3404819111166668|0|0|False|1|1
44454|2-[2-hydroxy-3-(3-methyl-4-propan-2-ylphenoxy)propyl]guanidine|Cc1cc(OCC(O)CN=C(N)N)ccc1C(C)C|19|265.357|1.1315200000000003|93.86|3|3|0.5|6|1|1|19|2|0.5306768343927517|0.3868643888170235|2.836800883222155|0.2462378042287543|1|0|False|1|1
44455|[amino(azaniumylidene)methyl]-(2-hydroxy-3-naphthalen-1-yloxypropyl)azanium;sulfate|NC(=[NH2+])[NH2+]CC(O)COc1cccc2ccccc12|19|261.32500000000005|-1.7832999999999983|97.68|2|4|0.2142857142857142|5|2|2|19|2|0.3780916162677607|0.3207083353237809|3.597577655469516|-0.3065683832881352|0|0|False|1|1
44456|2-(2-hydroxy-3-naphthalen-1-yloxypropyl)guanidine|NC(N)=NCC(O)COc1cccc2ccccc12|19|259.309|0.8529000000000001|93.86|3|3|0.2142857142857142|5|2|2|19|2|0.54790473482004|0.5349381260683546|2.5941597067515687|0.2801513320572859|1|0|False|1|1
44458|6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(C)[NH2+]CC2|15|208.28099999999995|0.8842999999999998|35.07|2|1|0.5|2|2|1|15|2|0.7828824387307124|0.2382256136425039|3.7242757501628354|0.4122213568785599|1|0|False|1|1
44460|(3R,5S,6R,7S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol|OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45|23|302.32900000000006|3.431800000000002|52.99|3|2|0.2|0|6|4|23|8|0.3863599349517377|0.4623291254706248|3.720482626279504|1.4186606345381996|1|0|False|1|1
44461|(3R,5S,6S,7R)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol|OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45|23|302.32900000000006|3.431800000000002|52.99|3|2|0.2|0|6|4|23|8|0.3863599349517377|0.4623291254706248|3.720482626279504|1.4186606345381996|1|0|False|1|1
44462|3-[(R)-dimethylamino-[(1R,2R)-2-hydroxycyclohexyl]methyl]phenol;hydrochloride|CN(C)C(c1cccc(O)c1)C1CCCCC1O|18|249.354|2.5460000000000007|43.7|3|2|0.6|3|2|1|18|6|0.8649198148726166|0.3632516345143132|3.340089260138323|0.6525729746818725|1|0|False|1|1
44463|3-[(R)-dimethylamino-[(1R,2R)-2-hydroxycyclohexyl]methyl]phenol|CN(C)C(c1cccc(O)c1)C1CCCCC1O|18|249.354|2.5460000000000007|43.7|3|2|0.6|3|2|1|18|6|0.8649198148726166|0.3632516345143132|3.340089260138323|0.6525729746818725|1|0|False|1|1
44465|N-methyl-2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline|CN(c1c(Br)cc(Br)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F|27|577.9330000000003|6.577200000000004|89.52|5|0|0.1428571428571428|4|2|2|27|0|0.3025460131270531|0.6867565191062053|2.987212994805054|-1.0269220271725854|0|0|False|1|1
44468|(3S,5R,6S,7R)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol|OC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45|23|302.32900000000006|3.431800000000002|52.99|3|2|0.2|0|6|4|23|8|0.3863599349517377|0.4623291254706248|3.720482626279504|1.4186606345381996|1|0|False|1|1
44470|4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CCC2(CCOCO2)CC1)c1ccc(F)cc1|23|321.39199999999994|3.0176000000000016|38.77|4|0|0.6111111111111112|5|3|1|23|0|0.781598186887255|0.3968007851917934|2.9211548990022624|-0.8590230962682609|1|0|False|1|1
44472|1-(4-fluorophenyl)-4-(5-methyl-1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)butan-1-one|CC1COCOC12CCN(CCCC(=O)c1ccc(F)cc1)CC2|24|335.41900000000004|3.263600000000002|38.77|4|0|0.631578947368421|5|3|1|24|2|0.7743851669311533|0.4030867653619417|3.5917158689056583|-0.4589420577944916|1|0|False|1|1
44474|4-(5-ethyl-2-methyl-1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-(4-fluorophenyl)butan-1-one|CCC1COC(C)OC12CCN(CCCC(=O)c1ccc(F)cc1)CC2|26|363.473|4.042200000000004|38.77|4|0|0.6666666666666666|6|3|1|26|4|0.7151766374707359|0.418543980604169|3.907761782094651|-0.2724989222728768|1|0|False|1|1
44476|4-[5-ethyl-2-(4-fluorophenyl)-1,3-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-(4-fluorophenyl)butan-1-one|CCC1COC(c2ccc(F)cc2)OC12CCN(CCCC(=O)c1ccc(F)cc1)CC2|32|443.5340000000003|5.534100000000006|38.77|4|0|0.5|7|4|2|32|4|0.5273631815612723|0.6213800776004228|3.8304905639973694|-0.2799497358030249|0|1|False|1|1
44477|4-(4-aminophenyl)-2-chloroaniline|Nc1ccc(-c2ccc(N)c(Cl)c2)cc1|15|218.687|3.171400000000001|52.04|2|2|0.0|1|2|2|15|0|0.7227710486349668|0.3669405111225064|1.7610012506720487|-0.59381559433652|1|0|False|1|1
44481|N-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-N-hydroxyacetamide|CC(=O)N(O)c1ccc(C=Cc2ccc(Cl)cc2)cc1|20|287.746|4.252500000000003|40.540000000000006|2|1|0.0625|3|2|2|20|0|0.5206357359243793|0.4262326002974209|2.1656809052815493|-0.29111754748309|1|0|False|1|1
44482|N-[4-[2-(4-fluorophenyl)ethenyl]phenyl]-N-hydroxyacetamide|CC(=O)N(O)c1ccc(C=Cc2ccc(F)cc2)cc1|20|271.291|3.738200000000002|40.540000000000006|2|1|0.0625|3|2|2|20|0|0.5245947148591026|0.4183694085147823|2.172064971215613|-0.4034603786125399|1|0|False|1|1
44483|N-[4-[2-(4-bromophenyl)ethenyl]phenyl]-N-hydroxyacetamide|CC(=O)N(O)c1ccc(C=Cc2ccc(Br)cc2)cc1|20|332.197|4.361600000000003|40.540000000000006|2|1|0.0625|3|2|2|20|0|0.5153074103944699|0.4463613629669758|2.2320015096771506|-0.1554727836935399|1|0|False|1|1
44484|N-[4-[2-(4-fluorophenyl)ethenyl]phenyl]acetamide|CC(=O)Nc1ccc(C=Cc2ccc(F)cc2)cc1|19|255.292|3.954500000000002|29.1|1|1|0.0625|3|2|2|19|0|0.8264206096384203|0.316070836792255|1.6527925332681086|-0.9921872021014104|1|0|False|1|1
44488|1-(4-fluorophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one|O=C(C=Cc1ccc([N+](=O)[O-])o1)c1ccc(F)cc1|19|261.208|3.2230000000000016|73.35|4|0|0.0|4|2|2|19|0|0.3663122342632423|0.5838661629107317|2.1661438636986823|-1.3114808683058947|1|0|False|1|1
44491|3-(5-nitrofuran-2-yl)-1-(3-nitrophenyl)prop-2-en-1-one|O=C(C=Cc1ccc([N+](=O)[O-])o1)c1cccc([N+](=O)[O-])c1|21|288.21500000000003|2.9921000000000024|116.49|6|0|0.0|5|2|2|21|0|0.3610392413039687|0.5606938504342289|2.3444799599547164|-1.185638029615762|1|0|False|1|1
44492|1-(2-hydroxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one|O=C(C=Cc1ccc([N+](=O)[O-])o1)c1ccccc1O|19|259.217|2.7895000000000016|93.58|5|1|0.0|4|2|2|19|0|0.3940648834668571|0.7076626522845214|2.297465489242949|-0.5669712328443159|1|0|False|1|1
44497|(4-methylpiperazin-4-ium-1-yl)-(5,6,7-trimethoxy-3-methyl-1-benzofuran-2-yl)methanone;chloride|COc1cc2c(C)c(C(=O)N3CC[NH+](C)CC3)oc2c(OC)c1OC|25|349.4070000000001|0.7375200000000006|65.58|5|1|0.5|4|3|2|25|0|0.8819230916761107|0.7545021113823565|3.429326821460924|-0.2076186013129719|1|0|False|1|1
44498|(4-methylpiperazin-1-yl)-(5,6,7-trimethoxy-3-methyl-1-benzofuran-2-yl)methanone|COc1cc2c(C)c(C(=O)N3CCN(C)CC3)oc2c(OC)c1OC|25|348.3990000000001|2.1546200000000004|64.38000000000001|6|0|0.5|4|3|2|25|0|0.8436130149225255|0.6059527147281952|2.345104747882328|-0.4655879659677721|1|0|False|1|1
44499|diethyl-[2-(5,6,7-trimethoxy-3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1oc2c(OC)c(OC)c(OC)cc2c1C|26|366.43400000000014|1.84852|71.57000000000001|6|1|0.5263157894736842|9|2|2|26|0|0.6831645470759171|0.6548302891033375|3.3971181135156643|0.0736856983054|1|0|False|1|1
44501|[2-hydroxy-3-(6-methoxy-4-methyl-2-oxochromen-7-yl)oxypropyl]-(2-methylpropyl)azanium;chloride|COc1cc2c(C)cc(=O)oc2cc1OCC(O)C[NH2+]CC(C)C|24|336.40800000000013|1.0691199999999998|85.51|5|2|0.5|8|2|2|24|2|0.7044570556712213|0.7626826322384019|3.6325750357485376|0.1040882509415346|1|0|False|1|1
44502|7-[2-hydroxy-3-(2-methylpropylamino)propoxy]-6-methoxy-4-methylchromen-2-one|COc1cc2c(C)cc(=O)oc2cc1OCC(O)CNCC(C)C|24|335.4000000000001|2.09532|80.93|6|2|0.5|8|2|2|24|2|0.7191822094214355|0.7287115461337595|2.7667834273569287|-0.0979909817764653|1|0|False|1|1
44503|[2-hydroxy-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)oxypropyl]-(2-methylpropyl)azanium;chloride|COc1cc2oc(=O)cc(C)c2cc1OCC(O)C[NH2+]CC(C)C|24|336.40800000000013|1.0691199999999998|85.51|5|2|0.5|8|2|2|24|2|0.7044570556712213|0.7626826322384019|3.6325750357485376|0.1040882509415346|1|0|False|1|1
44504|6-[2-hydroxy-3-(2-methylpropylamino)propoxy]-7-methoxy-4-methylchromen-2-one|COc1cc2oc(=O)cc(C)c2cc1OCC(O)CNCC(C)C|24|335.4000000000001|2.09532|80.93|6|2|0.5|8|2|2|24|2|0.7191822094214355|0.7287115461337595|2.7667834273569287|-0.0979909817764653|1|0|False|1|1
44505|[3-(7,8-dimethoxy-4-methyl-2-oxochromen-6-yl)oxy-2-hydroxypropyl]-(2-methylpropyl)azanium;chloride|COc1c(OCC(O)C[NH2+]CC(C)C)cc2c(C)cc(=O)oc2c1OC|26|366.4340000000001|1.0777199999999998|94.74|6|2|0.5263157894736842|9|2|2|26|2|0.6450651273569337|0.6438054330322686|3.776928443373268|0.3273280317689935|1|0|False|1|1
44506|6-[2-hydroxy-3-(2-methylpropylamino)propoxy]-7,8-dimethoxy-4-methylchromen-2-one|COc1c(OCC(O)CNCC(C)C)cc2c(C)cc(=O)oc2c1OC|26|365.4260000000001|2.10392|90.16|7|2|0.5263157894736842|9|2|2|26|2|0.6578084695230825|0.5867412874702017|2.9721080750092383|0.1407933554139165|1|0|False|1|1
44508|6-(2-hydroxy-3-morpholin-4-ylpropoxy)-7,8-dimethoxy-4-methylchromen-2-one|COc1c(OCC(O)CN2CCOCC2)cc2c(C)cc(=O)oc2c1OC|27|379.4090000000001|1.1905199999999998|90.6|8|1|0.5263157894736842|7|3|2|27|2|0.7177651051747848|0.5868755851649607|2.9377822716237763|-0.3878590118881359|1|0|False|1|1
44509|[3-(7,8-dimethoxy-4-methyl-2-oxochromen-6-yl)oxy-2-hydroxypropyl]-diethylazanium;chloride|CC[NH+](CC)CC(O)COc1cc2c(C)cc(=O)oc2c(OC)c1OC|26|366.43400000000014|0.7830200000000009|82.57000000000002|6|2|0.5263157894736842|9|2|2|26|2|0.638579709363614|0.6492378499941329|3.868628985085079|0.3292244713770512|1|0|False|1|1
44510|6-[3-(diethylamino)-2-hydroxypropoxy]-7,8-dimethoxy-4-methylchromen-2-one|CCN(CC)CC(O)COc1cc2c(C)cc(=O)oc2c(OC)c1OC|26|365.42600000000016|2.20012|81.37|7|1|0.5263157894736842|9|2|2|26|2|0.6823372895526344|0.5850896617840605|2.976006449873809|-0.1862072935149102|1|0|False|1|1
44513|benzyl-[4-(furan-2-yl)butyl]-dimethylazanium;iodide|C[N+](C)(CCCCc1ccco1)Cc1ccccc1|19|258.385|3.8789000000000033|13.14|1|0|0.4117647058823529|7|2|2|19|0|0.5424214940431542|0.2429252189035753|2.289424887580461|-0.1140212606887578|1|0|False|1|1
44514|benzyl-[4-(furan-2-yl)butyl]-dimethylazanium|C[N+](C)(CCCCc1ccco1)Cc1ccccc1|19|258.385|3.8789000000000033|13.14|1|0|0.4117647058823529|7|2|2|19|0|0.5424214940431542|0.2429252189035753|2.289424887580461|-0.1140212606887578|1|0|False|1|1
44515|ethyl-[5-(furan-2-yl)pentyl]-dimethylazanium;iodide|CC[N+](C)(C)CCCCCc1ccco1|15|210.341|3.088700000000002|13.14|1|0|0.6923076923076923|7|1|1|15|0|0.497714031329305|0.1629091691524266|2.543948503419301|-0.0140367294266266|1|0|False|1|1
44516|ethyl-[5-(furan-2-yl)pentyl]-dimethylazanium|CC[N+](C)(C)CCCCCc1ccco1|15|210.341|3.088700000000002|13.14|1|0|0.6923076923076923|7|1|1|15|0|0.497714031329305|0.1629091691524266|2.543948503419301|-0.0140367294266266|1|0|False|1|1
44517|6-(furan-2-yl)hexan-2-yl-trimethylazanium;iodide|CC(CCCCc1ccco1)[N+](C)(C)C|15|210.341|3.0871000000000013|13.14|1|0|0.6923076923076923|6|1|1|15|2|0.5192745180518951|0.1632461021445395|3.190327371712017|0.0695474376868067|1|0|False|1|1
44518|6-(furan-2-yl)hexan-2-yl-trimethylazanium|CC(CCCCc1ccco1)[N+](C)(C)C|15|210.341|3.0871000000000013|13.14|1|0|0.6923076923076923|6|1|1|15|2|0.5192745180518951|0.1632461021445395|3.190327371712017|0.0695474376868067|1|0|False|1|1
44519|ethyl-[6-(furan-2-yl)hexan-2-yl]-dimethylazanium;iodide|CC[N+](C)(C)C(C)CCCCc1ccco1|16|224.368|3.4772000000000025|13.14|1|0|0.7142857142857143|7|1|1|16|2|0.5103343001773961|0.1656362309104274|3.2647326651488093|0.0383646458785687|1|0|False|1|1
44520|ethyl-[6-(furan-2-yl)hexan-2-yl]-dimethylazanium|CC[N+](C)(C)C(C)CCCCc1ccco1|16|224.368|3.4772000000000025|13.14|1|0|0.7142857142857143|7|1|1|16|2|0.5103343001773961|0.1656362309104274|3.2647326651488093|0.0383646458785687|1|0|False|1|1
44521|benzyl-[6-(furan-2-yl)hexan-2-yl]-dimethylazanium;iodide|CC(CCCCc1ccco1)[N+](C)(C)Cc1ccccc1|21|286.439|4.657500000000004|13.14|1|0|0.4736842105263157|8|2|2|21|2|0.5080351438964993|0.2424305223976321|2.9804974605822974|-0.0338723342000428|1|0|False|1|1
44522|benzyl-[6-(furan-2-yl)hexan-2-yl]-dimethylazanium|CC(CCCCc1ccco1)[N+](C)(C)Cc1ccccc1|21|286.439|4.657500000000004|13.14|1|0|0.4736842105263157|8|2|2|21|2|0.5080351438964993|0.2424305223976321|2.9804974605822974|-0.0338723342000428|1|0|False|1|1
44530|2-(4-bromo-N-butylanilino)ethanol|CCCCN(CCO)c1ccc(Br)cc1|15|272.186|3.047900000000001|23.47|2|1|0.5|6|1|1|15|0|0.8599666889982834|0.2819147638577673|1.9590309210017176|-1.168012089147593|1|0|False|1|1
44531|2-[2-(N-butylanilino)ethoxy]ethanol|CCCCN(CCOCCO)c1ccccc1|17|237.343|2.3020000000000005|32.7|3|1|0.5714285714285714|9|1|1|17|0|0.6689302779830778|0.3063148610182948|1.988208497068186|-0.9131714097056998|1|0|False|1|1
44532|2-[3,3-dimethyl-2-(2-oxoethylidene)indol-1-yl]acetaldehyde|CC1(C)C(=CC=O)N(CC=O)c2ccccc21|17|229.279|2.0659|37.38|3|0|0.2857142857142857|3|2|1|17|0|0.5878620103322276|0.2809210534993812|2.84950389771617|0.1911402516736|1|0|False|1|1
44534|1-bromo-3,5-dinitrobenzene|O=[N+]([O-])c1cc(Br)cc([N+](=O)[O-])c1|13|247.004|2.2655000000000003|86.28|4|0|0.0|2|1|1|13|0|0.5918783213250876|0.3523829904096871|2.2782442748957035|-1.0463833295688458|1|0|False|1|1
44535|3-bromo-5-nitroaniline|Nc1cc(Br)cc([N+](=O)[O-])c1|11|217.022|1.9395|69.16|3|1|0.0|1|1|1|11|0|0.4435018332168853|0.3252225812222659|2.385943041867522|-1.2183801797326088|1|0|False|1|1
44536|3-bromo-2,5-dinitroaniline|Nc1cc([N+](=O)[O-])cc(Br)c1[N+](=O)[O-]|14|262.019|1.8477|112.3|5|1|0.0|2|1|1|14|0|0.4959747658190595|0.4196632462216491|2.620061354922907|-0.9766345824917644|1|0|False|1|1
44537|N-[3-[2-cyanoethyl(ethyl)amino]-5-ethoxyphenyl]acetamide|CCOc1cc(NC(C)=O)cc(N(CC)CCC#N)c1|20|275.3519999999999|2.7836800000000013|65.36|4|1|0.4666666666666667|7|1|1|20|0|0.8306483213063885|0.509598797382117|2.317332298887941|-1.96635762037764|1|0|False|1|1
44538|1-amino-4-bromo-6-hydroxyanthracene-9,10-dione|Nc1ccc(Br)c2c1C(=O)c1ccc(O)cc1C2=O|19|318.1260000000001|2.5123|80.39000000000001|4|2|0.0|0|3|2|19|0|0.624215598068953|0.5838045994953336|2.3564273458913814|0.518178436306437|1|0|True|1|1
44541|1,1,4,4-tetraphenylbutane-1,4-diol|OC(CCC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1|30|394.51400000000007|5.638800000000005|40.46|2|2|0.1428571428571428|7|4|4|30|0|0.4258703715513808|0.5053290320906253|1.858631237472542|-0.0976149555962033|0|0|False|1|1
44543|diethyl-[2-hydroxy-3-(6-methoxy-4-methyl-2-oxochromen-7-yl)oxypropyl]azanium;chloride|CC[NH+](CC)CC(O)COc1cc2oc(=O)cc(C)c2cc1OC|24|336.4080000000001|0.7744200000000008|73.34000000000002|5|2|0.5|8|2|2|24|2|0.6969689235791166|0.7604636340856052|3.731222588196089|0.1061427271835971|1|0|False|1|1
44544|7-[3-(diethylamino)-2-hydroxypropoxy]-6-methoxy-4-methylchromen-2-one|CCN(CC)CC(O)COc1cc2oc(=O)cc(C)c2cc1OC|24|335.4000000000001|2.19152|72.14|6|1|0.5|8|2|2|24|2|0.7457462918525624|0.719887031136702|2.770977133650636|-0.4522416847826944|1|0|False|1|1
44552|N-[3-[2-cyanoethyl(ethyl)amino]-5-methoxyphenyl]acetamide|CCN(CCC#N)c1cc(NC(C)=O)cc(OC)c1|19|261.325|2.39358|65.36|4|1|0.4285714285714285|6|1|1|19|0|0.8535494195475865|0.5008418293274387|2.284475274885464|-1.766456634537621|1|0|False|1|1
44562|(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid|CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1|22|295.338|3.425200000000002|57.61|2|1|0.2222222222222222|4|3|2|22|2|0.939837605596055|0.492623603160517|2.507636105525471|-0.5391848321049726|1|0|False|1|1
44563|2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[2-chloro-5-cyano-3-(oxaloamino)anilino]-2-oxoacetic acid|N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1|21|311.63700000000006|0.2578799999999998|156.59|5|4|0.0|2|1|1|21|0|0.5701956596227559|0.2709737835878846|2.590453410641958|-0.8794994515622382|1|0|False|1|1
44564|2-[2-chloro-5-cyano-3-(oxaloamino)anilino]-2-oxoacetic acid|N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1|21|311.63700000000006|0.2578799999999998|156.59|5|4|0.0|2|1|1|21|0|0.5701956596227559|0.2709737835878846|2.590453410641958|-0.8794994515622382|1|0|False|1|1
44566|N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide|COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)c1ccccc1)CC2|34|477.5820000000003|4.8788000000000045|73.86000000000001|6|1|0.2592592592592592|6|4|3|34|2|0.5104098901626372|0.9087430150331348|2.9787259902654526|0.2556521460783088|1|1|False|1|1
44570|4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidine;hydrochloride|COc1cc(Br)c2oc(C3CCNCC3)cc2c1|18|310.1910000000001|3.6709000000000014|34.4|3|1|0.4285714285714285|2|3|2|18|0|0.9188242912693312|0.4741124050799752|2.661339094630968|0.282929305958311|1|0|False|1|1
44571|4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidine|COc1cc(Br)c2oc(C3CCNCC3)cc2c1|18|310.1910000000001|3.6709000000000014|34.4|3|1|0.4285714285714285|2|3|2|18|0|0.9188242912693312|0.4741124050799752|2.661339094630968|0.282929305958311|1|0|False|1|1
44572|4-amino-5-chloro-2-methoxy-N-(1-methylpiperidin-1-ium-4-yl)benzamide;chloride|COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](C)CC1|20|298.7940000000001|0.3377000000000005|68.78999999999999|3|3|0.5|3|2|1|20|0|0.7049362058863197|0.3652350035091717|3.414765865321508|-0.902650964438805|1|0|False|1|1
44573|4-amino-5-chloro-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide|COc1cc(N)c(Cl)cc1C(=O)NC1CCN(C)CC1|20|297.7860000000001|1.7548|67.58999999999999|4|2|0.5|3|2|1|20|0|0.8343209288117907|0.4814979834708349|2.1055641869998283|-1.2633912892338552|1|0|False|1|1
44574|4-amino-5-chloro-N-(1-ethylpiperidin-1-ium-4-yl)-2-methoxybenzamide;chloride|CC[NH+]1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1|21|312.8210000000001|0.7278000000000003|68.79|3|3|0.5333333333333333|4|2|1|21|0|0.7179563067615679|0.3943221747789421|3.4748632490793856|-0.8740011984320999|1|0|False|1|1
44575|4-amino-5-chloro-N-(1-ethylpiperidin-4-yl)-2-methoxybenzamide|CCN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1|21|311.8130000000001|2.1449|67.59|4|2|0.5333333333333333|4|2|1|21|0|0.8361093207237894|0.5183920440416683|2.088531418840658|-1.5145861789591006|1|0|False|1|1
44576|4-amino-5-chloro-2-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-1-ium-4-yl]benzamide;chloride|COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](Cc2ccc3ccccc3c2)CC1|30|424.9520000000002|3.061300000000001|68.78999999999999|3|3|0.2916666666666667|5|4|3|30|0|0.5512210417522975|0.7146158372991868|3.189253281396509|-0.6947314849446532|1|0|False|1|1
44577|4-amino-5-chloro-2-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]benzamide|COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccc3ccccc3c2)CC1|30|423.9440000000002|4.478400000000004|67.58999999999999|4|2|0.2916666666666667|5|4|3|30|0|0.5935934768018843|0.9191624065188316|2.142041295707779|-1.2712058377213198|1|1|False|1|1
44578|N-(1-benzylpiperidin-1-ium-4-yl)-3-chlorobenzamide;chloride|O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cccc(Cl)c1|23|329.851|2.3173000000000004|33.54|1|2|0.3157894736842105|4|3|2|23|0|0.8865166623144268|0.3736375161397693|3.0059551575892183|-0.9784767541770436|1|0|False|1|1
44579|N-(1-benzylpiperidin-4-yl)-3-chlorobenzamide|O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1|23|328.8430000000001|3.7344000000000026|32.34|2|1|0.3157894736842105|4|3|2|23|0|0.9270464661202644|0.4424767891199311|1.653648843008277|-1.668301718115304|1|0|False|1|1
44580|4-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzamide;chloride|Nc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1|23|310.4210000000001|1.2461000000000009|59.56|2|3|0.3157894736842105|4|3|2|23|0|0.7444195035970577|0.4494097043173797|3.0474688200461646|-0.5654308975327693|1|0|False|1|1
44581|4-amino-N-(1-benzylpiperidin-4-yl)benzamide|Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1|23|309.41300000000007|2.6632000000000007|58.36000000000001|3|2|0.3157894736842105|4|3|2|23|0|0.8537619984172305|0.6189771152222011|1.6951625054652233|-1.2552558614710303|1|0|False|1|1
44582|N-(1-benzylpiperidin-1-ium-4-yl)-2-methoxybenzamide;chloride|COc1ccccc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1|24|325.4320000000001|1.6724999999999997|42.77|2|2|0.35|5|3|2|24|0|0.8781676085817198|0.4815470624213211|2.948591705088919|-0.688929459493354|1|0|False|1|1
44583|N-(1-benzylpiperidin-4-yl)-2-methoxybenzamide|COc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1|24|324.42400000000004|3.0896000000000017|41.57|3|1|0.35|5|3|2|24|0|0.9187901201688744|0.5879990321611491|1.6542413754185894|-1.3500117166008545|1|0|False|1|1
44584|4-acetamido-N-(1-benzylpiperidin-1-ium-4-yl)-2-methoxybenzamide;chloride|COc1cc(NC(C)=O)ccc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1|28|382.48400000000015|1.6309000000000002|71.86999999999999|3|3|0.3636363636363636|6|3|2|28|0|0.7111684787406309|0.628169990744289|3.0103092754318936|-0.9496288721464464|1|0|False|1|1
44585|4-acetamido-N-(1-benzylpiperidin-4-yl)-2-methoxybenzamide|COc1cc(NC(C)=O)ccc1C(=O)NC1CCN(Cc2ccccc2)CC1|28|381.47600000000017|3.048000000000002|70.66999999999999|4|2|0.3636363636363636|6|3|2|28|0|0.8068727527561317|0.8188818665591588|1.8777527369703544|-1.516270806810018|1|0|False|1|1
44586|N-(1-benzylpiperidin-1-ium-4-yl)-3,4,5-trimethoxybenzamide;chloride|COc1cc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc(OC)c1OC|28|385.4840000000002|1.6897000000000009|61.23|4|2|0.4090909090909091|7|3|2|28|0|0.7615666890699541|0.7918431682485071|3.017384660047279|-0.3519602331943891|1|0|False|1|1
44587|N-(1-benzylpiperidin-4-yl)-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC|28|384.4760000000002|3.1068000000000016|60.03|5|1|0.4090909090909091|7|3|2|28|0|0.7948905898971448|0.8209930431805855|1.8848281215857408|-0.9186021678579608|1|0|False|1|1
44588|3,4-dihydro-2H-chrysen-1-one|O=C1CCCc2c1ccc1c2ccc2ccccc21|19|246.309|4.512000000000003|17.07|1|0|0.1666666666666666|0|4|3|19|0|0.5331886631514902|0.2123171104619287|1.957922295172868|0.0015153205620841|1|0|False|1|1
44589|2-[[3-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid|O=C(O)CN(Cc1ccccc1O)CC(O)CN(CC(=O)O)Cc1ccccc1O|30|418.4460000000002|0.9321000000000004|141.77|7|5|0.3333333333333333|12|2|2|30|0|0.3402009645124214|0.2416213070928413|2.5330855248605264|-0.3040206061824133|1|0|True|1|1
44597|5-methyl-7-phenyldithiepine-3-thione|CC1=CC(=S)SSC(c2ccccc2)=C1|15|250.41300000000004|4.696200000000003|0.0|3|0|0.0833333333333333|1|2|1|15|0|0.5237467846750444|0.2891650014934853|3.2576415266751155|0.00955524015354|1|0|False|1|1
44599|(3S)-4-amino-3-(4-chlorophenyl)butanoic acid;hydrochloride|NCC(CC(=O)O)c1ccc(Cl)cc1|14|213.664|1.857|63.32000000000001|2|2|0.3|4|1|1|14|2|0.8026316327602355|0.3238110709591174|2.3814925634940884|0.05031978830975|1|0|False|1|1
44600|(3S)-4-amino-3-(4-chlorophenyl)butanoic acid|NCC(CC(=O)O)c1ccc(Cl)cc1|14|213.664|1.857|63.32000000000001|2|2|0.3|4|1|1|14|2|0.8026316327602355|0.3238110709591174|2.3814925634940884|0.05031978830975|1|0|False|1|1
44601|(3R)-4-amino-3-(4-chlorophenyl)butanoic acid;hydrochloride|NCC(CC(=O)O)c1ccc(Cl)cc1|14|213.664|1.857|63.32000000000001|2|2|0.3|4|1|1|14|2|0.8026316327602355|0.3238110709591174|2.3814925634940884|0.05031978830975|1|0|False|1|1
44602|(3R)-4-amino-3-(4-chlorophenyl)butanoic acid|NCC(CC(=O)O)c1ccc(Cl)cc1|14|213.664|1.857|63.32000000000001|2|2|0.3|4|1|1|14|2|0.8026316327602355|0.3238110709591174|2.3814925634940884|0.05031978830975|1|0|False|1|1
44603|1,2,3-trichloro-5-(2,4-dichlorophenoxy)-4-methoxybenzene|COc1c(Oc2ccc(Cl)cc2Cl)cc(Cl)c(Cl)c1Cl|20|372.4620000000001|6.754500000000001|18.46|2|0|0.0769230769230769|3|2|2|20|0|0.5545662699721965|0.3202345319190414|2.1645619492375925|-0.6167655740487299|0|0|False|1|1
44604|4-(1-ethoxy-3-phenoxypropan-2-yl)oxy-4-oxobutanoic acid|CCOCC(COc1ccccc1)OC(=O)CCC(=O)O|21|296.319|1.8785|82.06|5|1|0.4666666666666667|10|1|1|21|2|0.6638091828175161|0.4136196346436332|2.4603558178182823|0.0788593169897728|1|0|False|1|1
44611|[2,6-dimethyl-4-(methylcarbamoyloxy)phenyl]carbamic acid|CNC(=O)Oc1cc(C)c(NC(=O)O)c(C)c1|17|238.243|2.11154|87.66000000000001|3|3|0.2727272727272727|2|1|1|17|0|0.7358933452671278|0.3279408452601569|2.2435865818405567|-0.3420682097444705|1|0|False|1|1
44612|(9-butylcarbazol-3-yl)azanium;chloride|CCCCn1c2ccccc2c2cc([NH3+])ccc21|18|239.342|3.468000000000001|32.57|1|1|0.25|3|3|3|18|0|0.7257270291234758|0.350328567666026|2.630707141968246|-0.6659241286669834|1|0|False|1|1
44613|9-butylcarbazol-3-amine|CCCCn1c2ccccc2c2cc(N)ccc21|18|238.334|4.176800000000002|30.95|2|1|0.25|3|3|3|18|0|0.6818106176694166|0.4152203759082626|1.8650308106073008|-0.7004097725928555|1|0|False|1|1
44614|3-ethoxy-6,7,8,9-tetrahydro-5H-carbazol-9-ium-2-amine;chloride|CCOc1cc2c(cc1N)[NH2+]C1=C2CCCC1|17|231.3189999999999|2.1611|51.86|2|2|0.4285714285714285|2|3|1|17|0|0.7663002000803651|0.2796822724037829|3.680889501777762|-0.0698845628734352|1|0|False|1|1
44615|3-ethoxy-6,7,8,9-tetrahydro-5H-carbazol-2-amine|CCOc1cc2c3c([nH]c2cc1N)CCCC3|17|230.31099999999992|3.0276000000000014|51.04|2|2|0.4285714285714285|2|3|2|17|0|0.7790272588968037|0.3967253949590743|2.344091385608218|-0.6477095188683059|1|0|True|1|1
44616|(9-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl)azanium;chloride|CCn1c2c(c3cc([NH3+])ccc31)CCCC2|16|215.32|2.4134|32.57|1|1|0.4285714285714285|1|3|2|16|0|0.7575601409577987|0.2656865548014946|3.13225349207074|-0.7868660420191125|1|0|True|1|1
44617|9-ethyl-5,6,7,8-tetrahydrocarbazol-3-amine|CCn1c2c(c3cc(N)ccc31)CCCC2|16|214.31199999999995|3.122200000000002|30.95|2|1|0.4285714285714285|1|3|2|16|0|0.7264056395773898|0.3162865013829642|2.266706334880104|-0.8256623914357185|1|0|True|1|1
44622|(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)azanium;chloride|Cn1c2c(c3ccc([NH3+])cc31)CCCC2|15|201.29299999999992|1.9305|32.57|1|1|0.3846153846153846|0|3|2|15|0|0.6753719203419377|0.2494623241773694|3.2104808826679605|-0.2356959187097199|1|0|True|1|1
44623|9-methyl-5,6,7,8-tetrahydrocarbazol-2-amine|Cn1c2c(c3ccc(N)cc31)CCCC2|15|200.285|2.6393000000000013|30.95|2|1|0.3846153846153846|0|3|2|15|0|0.651094178593151|0.2977964372089787|2.297864782489068|-0.2432016588568332|1|0|True|1|1
44643|benzyl-[2-[2-[benzyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium;dichloride|C[N+](C)(CCOCC[N+](C)(C)Cc1ccccc1)Cc1ccccc1|25|342.5270000000001|3.5562000000000022|9.23|1|0|0.4545454545454545|10|2|2|25|0|0.4738249119838519|0.1858832134476065|2.56937663758678|-0.023843639232396|1|0|False|1|1
44644|benzyl-[2-[2-[benzyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium|C[N+](C)(CCOCC[N+](C)(C)Cc1ccccc1)Cc1ccccc1|25|342.5270000000001|3.5562000000000022|9.23|1|0|0.4545454545454545|10|2|2|25|0|0.4738249119838519|0.1858832134476065|2.56937663758678|-0.023843639232396|1|0|False|1|1
44646|2-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]-3,4-dihydro-1H-isoquinoline|c1ccc2c(c1)CCN(CCCCCCCCCCN1CCc3ccccc3C1)C2|30|404.64200000000017|6.223800000000007|6.48|2|0|0.5714285714285714|11|4|2|30|0|0.4099890482709361|0.1833826647440834|2.051663724188531|-0.4768146969896034|0|0|False|1|1
44648|2-[7-(3,4-dihydro-1H-isoquinolin-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline|c1ccc2c(c1)CCN(CCCCCCCN1CCc3ccccc3C1)C2|27|362.5610000000001|5.053500000000005|6.48|2|0|0.52|8|4|2|27|0|0.6061490708423355|0.2316456502870246|2.0478366940429247|-0.529794107766226|0|0|False|1|1
44660|4-bromo-4,4-dinitro-1-phenylbutane-1,2-diol|O=[N+]([O-])C(Br)(CC(O)C(O)c1ccccc1)[N+](=O)[O-]|19|335.11000000000007|1.0731|126.74|6|2|0.4|6|1|1|19|4|0.263199555092487|0.4804784145602594|3.7061066808286665|0.0465198187979789|1|0|False|1|1
44664|9-ethyl-5,6,7,8-tetrahydrocarbazol-1-amine|CCn1c2c(c3cccc(N)c31)CCCC2|16|214.3119999999999|3.122200000000002|30.95|2|1|0.4285714285714285|1|3|2|16|0|0.7264056395773897|0.3162865013829642|2.43125282317442|-0.6110792739890187|1|0|True|1|1
44668|3-(2-piperidin-4-ylethyl)-1H-indole|c1ccc2c(CCC3CCNCC3)c[nH]c2c1|17|228.339|3.100100000000001|27.82|1|2|0.4666666666666667|3|3|2|17|0|0.8297696004849464|0.3066558652062112|2.0934394325192898|0.1247756025477923|1|0|False|1|1
44669|N-[2-(6-chloro-5-methoxy-2H-indol-3-yl)ethyl]butanamide|CCCC(=O)NCCC1=c2cc(OC)c(Cl)cc2=NC1|20|294.78200000000004|1.4388999999999996|50.69|3|1|0.4666666666666667|6|2|1|20|0|0.862993677777682|0.4186057135400386|2.9098844767101184|-0.623501887525725|1|0|False|1|1
44675|(4-hydroxy-2-methyl-3,3-diphenylhexyl)-dimethylazanium;chloride|CCC(O)C(c1ccccc1)(c1ccccc1)C(C)C[NH+](C)C|23|312.4770000000001|2.5242000000000004|24.67|1|2|0.4285714285714285|7|2|2|23|4|0.8066851547876022|0.3531964242271311|3.9112785775856738|0.1212345351008521|1|0|False|1|1
44676|6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-ol|CCC(O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C|23|311.4690000000001|3.941300000000002|23.47|2|1|0.4285714285714285|7|2|2|23|4|0.8369498731273318|0.4165953449255475|3.1991665583549045|-0.1737630358622347|1|0|False|1|1
44677|(5-acetyloxy-4,4-diphenylheptyl)-dimethylazanium;chloride|CCC(OC(C)=O)C(CCC[NH+](C)C)(c1ccccc1)c1ccccc1|26|354.514|3.2391000000000023|30.74|2|1|0.4347826086956521|9|2|2|26|2|0.7010085201958072|0.3963396278111685|3.672130663649616|0.4447793402207|1|0|False|1|1
44679|dimethyl-(2-methyl-3,3-diphenyl-4-propanoyloxyhexyl)azanium;chloride|CCC(=O)OC(CC)C(c1ccccc1)(c1ccccc1)C(C)C[NH+](C)C|27|368.5410000000001|3.485100000000002|30.74|2|1|0.4583333333333333|9|2|2|27|4|0.6870904205845678|0.4018065191423034|3.972013852988324|0.1715609312401|1|0|False|1|1
44681|6-morpholin-4-ium-4-yl-4,4-diphenylhexan-3-ol;chloride|CCC(O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1|25|340.487|2.0488|33.900000000000006|2|2|0.4545454545454545|7|3|2|25|2|0.8088628777590051|0.4664200930902616|3.957543980436359|0.040563776498404|1|0|False|1|1
44682|6-morpholin-4-yl-4,4-diphenylhexan-3-ol|CCC(O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1|25|339.47900000000004|3.465900000000002|32.7|3|1|0.4545454545454545|7|3|2|25|2|0.8383585116106272|0.5663785526102489|2.842924802354167|-0.4516400394925159|1|0|False|1|1
44683|dimethyl-(2-methyl-4-oxo-3,3-diphenylhexyl)azanium;bromide|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)C[NH+](C)C|23|310.46100000000007|2.732400000000001|21.51|1|1|0.3809523809523809|7|2|2|23|2|0.8341657518964266|0.3383055578048163|3.513631305431653|-0.0930172672208391|1|0|False|1|1
44684|trimethyl-(2-methyl-4-oxo-3,3-diphenylhexyl)azanium;chloride|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)C[N+](C)(C)C|24|324.4880000000001|4.294100000000004|17.07|1|0|0.4090909090909091|7|2|2|24|2|0.6942888728410572|0.2760759591353237|3.0605820287555314|0.0352414992947375|1|0|False|1|1
44685|trimethyl-(2-methyl-4-oxo-3,3-diphenylhexyl)azanium|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)C[N+](C)(C)C|24|324.4880000000001|4.294100000000004|17.07|1|0|0.4090909090909091|7|2|2|24|2|0.6942888728410572|0.2760759591353237|3.0605820287555314|0.0352414992947375|1|0|False|1|1
44686|6-morpholin-4-yl-4,4-diphenylhexan-3-one|CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1|25|337.463|3.674100000000003|29.540000000000003|3|0|0.4090909090909091|7|3|2|25|0|0.771875666177359|0.4629301379869395|2.2383222583052|-0.579497410510912|1|0|False|1|1
44687|6-morpholin-4-ium-4-yl-4,4-diphenylhexan-3-one;chloride|CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1|25|338.471|2.257000000000001|30.74|2|1|0.4090909090909091|7|3|2|25|0|0.8394300815713034|0.4499764268041206|3.3928487071987714|-0.1590014516031919|1|0|False|1|1
44688|5-methyl-4,4-diphenyl-6-pyrrolidin-1-ylhexan-3-one|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCCC1|25|335.4910000000002|4.683700000000004|20.31|2|0|0.4347826086956521|7|3|2|25|2|0.7318210241249694|0.347265501478005|2.768136999403694|-0.455129408289096|1|0|False|1|1
44698|(2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid|Cc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1N(CCCl)CCCl|27|413.3050000000002|2.4278200000000005|98.32|4|3|0.3888888888888889|10|2|2|27|2|0.5200497977773659|0.5652583728776759|3.054505955834303|-0.6770938578247301|1|0|False|1|1
44704|2-(2-ethyl-7-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl)-N,N-dimethylethanamine|CCC1CCc2ccc(OC)cc2C1(C)CCN(C)C|20|275.436|3.8770000000000033|12.47|2|0|0.6666666666666666|5|2|1|20|4|0.8084076596485783|0.2062342331175707|3.4007779522760053|0.8235532989692553|1|0|False|1|1
44705|2-(7-methoxy-1-propyl-3,4-dihydro-2H-naphthalen-1-yl)ethyl-dimethylazanium;chloride|CCCC1(CC[NH+](C)C)CCCc2ccc(OC)cc21|20|276.444|2.604|13.670000000000002|1|1|0.6666666666666666|6|2|1|20|2|0.8430233147343609|0.2097832044477862|3.918865569607499|0.4800302326828|1|0|False|1|1
44706|2-(7-methoxy-1-propyl-3,4-dihydro-2H-naphthalen-1-yl)-N,N-dimethylethanamine|CCCC1(CCN(C)C)CCCc2ccc(OC)cc21|20|275.436|4.021100000000003|12.47|2|0|0.6666666666666666|6|2|1|20|2|0.7771996333173239|0.2080571755317229|3.0315150201569505|0.2070388746328|1|0|False|1|1
44707|dimethyl-[2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)ethyl]azanium;chloride|C[NH+](C)CCC1(C)CCCc2ccccc21|16|218.364|1.8152|4.44|0|1|0.6|3|2|1|16|2|0.7891110690299112|0.2322920014540502|3.982590007806152|0.6759327215392499|1|0|False|1|1
44708|N,N-dimethyl-2-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)ethanamine|CN(C)CCC1(C)CCCc2ccccc21|16|217.356|3.232300000000002|3.24|1|0|0.6|3|2|1|16|2|0.7510880262673955|0.2196149137275662|2.914473084729229|0.33469352397675|1|0|False|1|1
44710|2-(7-methoxy-1,2-dimethyl-3,4-dihydro-2H-naphthalen-1-yl)-N,N-dimethylethanamine|COc1ccc2c(c1)C(C)(CCN(C)C)C(C)CC2|19|261.409|3.486900000000002|12.47|2|0|0.6470588235294118|4|2|1|19|4|0.822423014706583|0.1979039830836297|3.305208550651151|0.9035009255298474|1|0|False|1|1
44712|2-(1,2-dimethyl-3,4-dihydro-2H-naphthalen-1-yl)-N,N-dimethylethanamine|CC1CCc2ccccc2C1(C)CCN(C)C|17|231.38299999999992|3.4783000000000026|3.24|1|0|0.625|3|2|1|17|4|0.7695987667838958|0.2231312195003103|3.2999899558059163|0.9437170689230058|1|0|False|1|1
44713|2-(dimethylamino)-1-(7-methoxynaphthalen-1-yl)ethanol|COc1ccc2cccc(C(O)CN(C)C)c2c1|18|245.322|2.4434000000000005|32.7|3|1|0.3333333333333333|4|2|2|18|2|0.8977202648855986|0.4930765762787799|2.46000834306512|-0.5336539930943666|1|0|False|1|1
44714|1-(7-methoxynaphthalen-1-yl)-2-piperidin-1-ylethanol|COc1ccc2cccc(C(O)CN3CCCCC3)c2c1|21|285.387|3.367700000000002|32.7|3|1|0.4444444444444444|4|3|2|21|2|0.9346101771001064|0.5189478654881327|2.3874284063578326|-0.7003736735205095|1|0|False|1|1
44715|1-naphthalen-1-yl-2-piperidin-1-ylethanol|OC(CN1CCCCC1)c1cccc2ccccc12|19|255.361|3.3591000000000024|23.47|2|1|0.4117647058823529|3|3|2|19|2|0.9087557612274968|0.3598949457085816|2.24336272872959|-0.8347470437762052|1|0|False|1|1
44716|[hydroxy-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]azanium;chloride|COc1cccc2c1CCCC2C([NH3+])O|15|208.281|0.6753999999999998|57.10000000000001|2|2|0.5|2|2|1|15|4|0.7019878905260821|0.2711376034265112|3.5971098011630103|0.2655924277535533|1|0|False|1|1
44717|amino-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanol|COc1cccc2c1CCCC2C(N)O|15|207.273|1.3921999999999997|55.48|3|2|0.5|2|2|1|15|4|0.720506435092904|0.3351564746732136|3.174152658305868|0.3201971909605199|1|0|False|1|1
44719|(6-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-(dimethylamino)methanol|COc1c(Cl)ccc2c1CCCC2C(O)N(C)C|18|269.772|2.6485000000000003|32.7|3|1|0.5714285714285714|3|2|1|18|4|0.8566394137161091|0.3406704983490007|3.5392043532489668|0.0451232910893944|1|0|False|1|1
44720|[hydroxy-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-dimethylazanium;chloride|COc1cccc2c1CCCC2C(O)[NH+](C)C|17|236.335|0.578|33.9|2|2|0.5714285714285714|3|2|1|17|4|0.7527769294679016|0.2641983403771455|3.991245929619336|0.276855984832547|1|0|False|1|1
44721|dimethylamino-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanol|COc1cccc2c1CCCC2C(O)N(C)C|17|235.327|1.9951|32.7|3|1|0.5714285714285714|3|2|1|17|4|0.8133205444305386|0.3256708546614235|3.305316306051415|0.1102559266406117|1|0|False|1|1
44723|4-methoxy-N,N-dimethyl-8-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-1-sulfonamide|COc1ccc(S(=O)(=O)N(C)C)c2c1CCCC2N1CCCC1|23|338.4730000000001|2.4187000000000003|49.85000000000001|4|0|0.6470588235294118|4|3|1|23|2|0.8459101564540892|0.4176423804727199|2.917684190047037|-0.7242406924576348|1|0|False|1|1
44724|mercury(2+);3-[(3-sulfonatonaphthalen-2-yl)methyl]naphthalene-2-sulfonate|O=S(=O)([O-])c1cc2ccccc2cc1Cc1cc2ccccc2cc1S(=O)(=O)[O-]|29|426.4710000000002|3.392000000000002|114.4|6|0|0.0476190476190476|4|4|4|29|0|0.4621337140207135|0.6052930196314313|2.8057057726786603|-0.2236759273869276|1|0|False|1|1
44725|dipotassium;3-[(3-sulfonatonaphthalen-2-yl)methyl]naphthalene-2-sulfonate|O=S(=O)([O-])c1cc2ccccc2cc1Cc1cc2ccccc2cc1S(=O)(=O)[O-]|29|426.4710000000002|3.392000000000002|114.4|6|0|0.0476190476190476|4|4|4|29|0|0.4621337140207135|0.6052930196314313|2.8057057726786603|-0.2236759273869276|1|0|False|1|1
44726|dimethyl-[(1R,4R)-4-(methylcarbamoyl)-4-phenyl-2,3-dihydro-1H-naphthalen-1-yl]azanium;chloride|CNC(=O)C1(c2ccccc2)CCC([NH+](C)C)c2ccccc21|23|309.433|1.6981000000000004|33.54|1|2|0.35|3|3|2|23|4|0.8888606157084066|0.3439324311056379|3.9830884925265018|0.3286127649120652|1|0|False|1|1
44727|(1R,4R)-4-(dimethylamino)-N-methyl-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxamide|CNC(=O)C1(c2ccccc2)CCC(N(C)C)c2ccccc21|23|308.425|3.115200000000001|32.34|2|1|0.35|3|3|2|23|4|0.944693584217668|0.4099124900642626|3.271945770633012|0.3901684274688044|1|0|False|1|1
44728|[(1R,4R)-4-carbamoyl-4-phenyl-2,3-dihydro-1H-naphthalen-1-yl]-dimethylazanium;chloride|C[NH+](C)C1CCC(C(N)=O)(c2ccccc2)c2ccccc21|22|295.40600000000006|1.4374000000000011|47.53|1|2|0.3157894736842105|3|3|2|22|4|0.8841811398701411|0.3686658694146046|3.98072524337428|0.4271049524371454|1|0|False|1|1
44729|(1R,4R)-4-(dimethylamino)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxamide|CN(C)C1CCC(C(N)=O)(c2ccccc2)c2ccccc21|22|294.3980000000001|2.8545000000000007|46.33|2|1|0.3157894736842105|3|3|2|22|4|0.9458884169725924|0.441743838706532|3.235172389776264|0.4914585996555548|1|0|False|1|1
44731|(1R)-4-(dimethylamino)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxamide|CN(C)C1CCC(C(N)=O)(c2ccccc2)c2ccccc21|22|294.3980000000001|2.8545000000000007|46.33|2|1|0.3157894736842105|3|3|2|22|4|0.9458884169725924|0.441743838706532|3.235172389776264|0.4914585996555548|1|0|False|1|1
44732|benzyl-ethyl-(4-methoxynaphthalene-1-carboximidoyl)azanium;chloride|CC[NH+](Cc1ccccc1)C(=N)c1ccc(OC)c2ccccc12|24|319.428|3.278770000000001|37.52|2|2|0.1904761904761904|5|3|3|24|2|0.5495288527459277|0.5183255828615773|3.3002268448090435|-0.0864407491055291|1|0|False|1|1
44733|N-benzyl-N-ethyl-4-methoxynaphthalene-1-carboximidamide|CCN(Cc1ccccc1)C(=N)c1ccc(OC)c2ccccc12|24|318.42|4.695870000000004|36.32000000000001|2|1|0.1904761904761904|5|3|3|24|0|0.5467958537041047|0.5088346925687659|2.071505713689016|-0.6704185807092792|1|0|False|1|1
44734|di(butan-2-yl)-(4-ethoxynaphthalene-1-carboximidoyl)azanium;chloride|CCOc1ccc(C(=N)[NH+](C(C)CC)C(C)CC)c2ccccc12|24|327.492|4.045770000000003|37.52|2|2|0.4761904761904761|7|2|2|24|4|0.5842325389282677|0.4798368309985962|3.8803734224130464|-0.2711455372341625|1|0|False|1|1
44735|N,N-di(butan-2-yl)-4-ethoxynaphthalene-1-carboximidamide|CCOc1ccc(C(=N)N(C(C)CC)C(C)CC)c2ccccc12|24|326.484|5.462870000000005|36.32|2|1|0.4761904761904761|7|2|2|24|4|0.5413278512057815|0.4692984436116546|3.135475520315145|-0.5764563048909541|0|0|False|1|1
44736|di(butan-2-yl)-(4-methoxynaphthalene-1-carboximidoyl)azanium;chloride|CCC(C)[NH+](C(=N)c1ccc(OC)c2ccccc12)C(C)CC|23|313.4650000000001|3.6556700000000015|37.52|2|2|0.45|6|2|2|23|4|0.619724113898853|0.473409989999521|3.899156015772487|-0.0381016325070956|1|0|False|1|1
44737|N,N-di(butan-2-yl)-4-methoxynaphthalene-1-carboximidamide|CCC(C)N(C(=N)c1ccc(OC)c2ccccc12)C(C)CC|23|312.4570000000001|5.072770000000005|36.32000000000001|2|1|0.45|6|2|2|23|4|0.596718331146423|0.4638376094221994|3.118786785003256|-0.3566867813663565|0|0|False|1|1
44738|(4-butoxynaphthalene-1-carboximidoyl)-dimethylazanium;chloride|CCCCOc1ccc(C(=N)[NH+](C)C)c2ccccc12|20|271.384|2.48857|37.52|2|2|0.3529411764705882|5|2|2|20|0|0.4892166903903623|0.4449363490138222|2.860055630556273|-0.20501301564152|1|0|False|1|1
44739|4-butoxy-N,N-dimethylnaphthalene-1-carboximidamide|CCCCOc1ccc(C(=N)N(C)C)c2ccccc12|20|270.37600000000003|3.9056700000000015|36.32|2|1|0.3529411764705882|5|2|2|20|0|0.5078695096563275|0.4391962838627498|2.1723542569299|-0.42277035720007|1|0|False|1|1
44740|butyl-(4-methoxynaphthalene-1-carboximidoyl)-(4-methoxyphenyl)azanium;chloride|CCCC[NH+](C(=N)c1ccc(OC)c2ccccc12)c1ccc(OC)cc1|27|363.4810000000001|4.199070000000003|46.75|3|2|0.2608695652173913|7|3|3|27|2|0.488140403358753|0.7082166181726011|3.509032629160977|-0.0708876422067666|1|0|True|1|1
44741|N-butyl-4-methoxy-N-(4-methoxyphenyl)naphthalene-1-carboximidamide|CCCCN(C(=N)c1ccc(OC)c2ccccc12)c1ccc(OC)cc1|27|362.47300000000007|5.489070000000005|45.55000000000001|3|1|0.2608695652173913|7|3|3|27|0|0.4464571634128046|0.6936111251425768|2.2206298579419173|-0.6917572221758407|0|0|False|1|1
44742|dibutyl-(4-ethoxynaphthalene-1-carboximidoyl)azanium;chloride|CCCC[NH+](CCCC)C(=N)c1ccc(OCC)c2ccccc12|24|327.492|4.048970000000002|37.52|2|2|0.4761904761904761|9|2|2|24|0|0.5290461206879051|0.4124124752277899|3.173953392225312|-0.23832314060235|1|0|False|1|1
44743|N,N-dibutyl-4-ethoxynaphthalene-1-carboximidamide|CCCCN(CCCC)C(=N)c1ccc(OCC)c2ccccc12|24|326.48400000000004|5.4660700000000055|36.32000000000001|2|1|0.4761904761904761|9|2|2|24|0|0.4900365944046791|0.403348887323274|2.2655499985601537|-0.5566168339016415|0|0|False|1|1
44744|dibutyl-(4-methoxynaphthalene-1-carboximidoyl)azanium;chloride|CCCC[NH+](CCCC)C(=N)c1ccc(OC)c2ccccc12|23|313.46500000000003|3.658870000000002|37.52|2|2|0.45|8|2|2|23|0|0.5662818347141383|0.4567715417908327|3.189150423861408|-0.0038521751521608|1|0|False|1|1
44745|N,N-dibutyl-4-methoxynaphthalene-1-carboximidamide|CCCCN(CCCC)C(=N)c1ccc(OC)c2ccccc12|23|312.457|5.075970000000004|36.32000000000001|2|1|0.45|8|2|2|23|0|0.5450936961865132|0.4475287493282021|2.238820719719396|-0.3359847246818563|0|0|False|1|1
44746|diethyl-(4-methoxynaphthalene-1-carboximidoyl)azanium;chloride|CC[NH+](CC)C(=N)c1ccc(OC)c2ccccc12|19|257.357|2.098469999999999|37.52|2|2|0.3125|4|2|2|19|0|0.6386033550989456|0.4254156818470017|3.112013820157318|-0.062535806214721|1|0|False|1|1
44747|N,N-diethyl-4-methoxynaphthalene-1-carboximidamide|CCN(CC)C(=N)c1ccc(OC)c2ccccc12|19|256.349|3.515570000000002|36.32000000000001|2|1|0.3125|4|2|2|19|0|0.6709272767504478|0.421483420140922|2.156827753393893|-0.4576951754994578|1|0|False|1|1
44748|dihexyl-(4-methoxynaphthalene-1-carboximidoyl)azanium;chloride|CCCCCC[NH+](CCCCCC)C(=N)c1ccc(OC)c2ccccc12|27|369.5730000000001|5.219270000000004|37.52|2|2|0.5416666666666666|12|2|2|27|0|0.3003697912259994|0.3697621758836607|3.0978124753245364|0.0691507218182333|0|0|False|1|1
44749|N,N-dihexyl-4-methoxynaphthalene-1-carboximidamide|CCCCCCN(CCCCCC)C(=N)c1ccc(OC)c2ccccc12|27|368.5650000000001|6.636370000000007|36.32000000000001|2|1|0.5416666666666666|12|2|2|27|0|0.2589703494126802|0.3590461908721082|2.294259028771089|-0.1346607277914333|0|0|False|1|1
44750|(4-ethoxynaphthalene-1-carboximidoyl)-bis(2-methylpropyl)azanium;chloride|CCOc1ccc(C(=N)[NH+](CC(C)C)CC(C)C)c2ccccc12|24|327.492|3.7607700000000026|37.52|2|2|0.4761904761904761|7|2|2|24|0|0.5895559946616199|0.4794490544736729|3.224338398395612|-0.2741728317093708|1|0|False|1|1
44751|4-ethoxy-N,N-bis(2-methylpropyl)naphthalene-1-carboximidamide|CCOc1ccc(C(=N)N(CC(C)C)CC(C)C)c2ccccc12|24|326.484|5.177870000000005|36.32|2|1|0.4761904761904761|7|2|2|24|0|0.5621100868634284|0.4695378127219064|2.359478258535473|-0.672714431665621|0|0|False|1|1
44752|(4-methoxynaphthalene-1-carboximidoyl)-bis(2-methylpropyl)azanium;chloride|COc1ccc(C(=N)[NH+](CC(C)C)CC(C)C)c2ccccc12|23|313.465|3.3706700000000023|37.52|2|2|0.45|6|2|2|23|0|0.6225598343148282|0.4727937918114723|3.243339772973833|-0.0335757363270956|1|0|False|1|1
44753|4-methoxy-N,N-bis(2-methylpropyl)naphthalene-1-carboximidamide|COc1ccc(C(=N)N(CC(C)C)CC(C)C)c2ccccc12|23|312.457|4.7877700000000045|36.32|2|1|0.45|6|2|2|23|0|0.6148635229072613|0.4638978186080019|2.3372958169298776|-0.4494452319336174|1|0|False|1|1
44754|(4-ethoxynaphthalene-1-carboximidoyl)-bis(3-methylbutyl)azanium;chloride|CCOc1ccc(C(=N)[NH+](CCC(C)C)CCC(C)C)c2ccccc12|26|355.54600000000005|4.540970000000003|37.52|2|2|0.5217391304347826|9|2|2|26|0|0.5027797024814351|0.4239837025224925|3.2125583356175067|-0.19365769158315|1|0|False|1|1
44755|4-ethoxy-N,N-bis(3-methylbutyl)naphthalene-1-carboximidamide|CCOc1ccc(C(=N)N(CCC(C)C)CCC(C)C)c2ccccc12|26|354.538|5.958070000000006|36.32|2|1|0.5217391304347826|9|2|2|26|0|0.4454762328134484|0.4136796319825093|2.4222371817713526|-0.4616942711601116|0|0|False|1|1
44756|(4-methoxynaphthalene-1-carboximidoyl)-bis(3-methylbutyl)azanium;chloride|COc1ccc(C(=N)[NH+](CCC(C)C)CCC(C)C)c2ccccc12|25|341.519|4.150870000000003|37.52|2|2|0.5|8|2|2|25|0|0.5491795888768988|0.4704883335651907|3.2237254836682805|0.0309122417735919|1|0|False|1|1
44757|4-methoxy-N,N-bis(3-methylbutyl)naphthalene-1-carboximidamide|COc1ccc(C(=N)N(CCC(C)C)CCC(C)C)c2ccccc12|25|340.511|5.567970000000005|36.32|2|1|0.5|8|2|2|25|0|0.5037092618016933|0.4599486160655165|2.3990425405244693|-0.2478458009864479|0|0|False|1|1
44758|(4-methoxynaphthalene-1-carboximidoyl)-di(propan-2-yl)azanium;chloride|COc1ccc(C(=N)[NH+](C(C)C)C(C)C)c2ccccc12|21|285.411|2.875470000000001|37.52|2|2|0.3888888888888889|4|2|2|21|0|0.6576650543076128|0.4425186148147967|3.047443620432169|-0.0361030458282|1|0|False|1|1
44759|4-methoxy-N,N-di(propan-2-yl)naphthalene-1-carboximidamide|COc1ccc(C(=N)N(C(C)C)C(C)C)c2ccccc12|21|284.403|4.292570000000004|36.32|2|1|0.3888888888888889|4|2|2|21|0|0.6712453390302114|0.4354900935204079|2.3111124463431025|-0.372979787775819|1|0|False|1|1
44760|N-benzyl-4-methoxy-N-methyl-8-pyrrolidin-1-ium-1-yl-5,6,7,8-tetrahydronaphthalene-1-sulfonamide;chloride|COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)c2c1CCCC2[NH+]1CCCC1|29|415.5790000000004|2.572|51.05|3|1|0.4782608695652174|6|4|2|29|2|0.7890212263794095|0.670761189456981|3.826690884006849|-0.70371347176971|1|0|False|1|1
44761|N-benzyl-4-methoxy-N-methyl-8-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-1-sulfonamide|COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)c2c1CCCC2N1CCCC1|29|414.5710000000004|3.989100000000003|49.85000000000001|4|0|0.4782608695652174|6|4|2|29|2|0.7172044218941768|0.6547207043772919|2.856782820985533|-0.8303610697056067|1|0|False|1|1
44763|8-[(7-sulfinonaphthalen-1-yl)trisulfanyl]naphthalene-2-sulfinic acid|O=S(O)c1ccc2cccc(SSSc3cccc4ccc(S(=O)O)cc34)c2c1|29|478.6630000000002|6.601800000000003|74.6|5|2|0.0|6|4|4|29|4|0.2387326541649344|0.8666740915270897|3.9561803566937694|-0.2032904482415965|0|1|False|1|1
44770|4-methoxy-N-methyl-8-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-1-sulfonamide|CNS(=O)(=O)c1ccc(OC)c2c1C(N1CCCC1)CCC2|22|324.44600000000014|2.0765|58.64000000000001|4|1|0.625|4|3|1|22|2|0.9210752087160218|0.5070348120872982|2.94041550999197|-0.6266186480696182|1|0|False|1|1
44772|1-[(2R)-3-(3-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1cccc(Cl)c1|19|277.83899999999994|4.421400000000004|3.24|1|0|0.6470588235294118|3|4|1|19|4|0.7904241645881667|0.235067401546455|3.81845908479948|-0.2470696801418895|1|0|False|1|1
44773|naphthalene-2,7-dicarboximidamide|N=C(N)c1ccc2ccc(C(=N)N)cc2c1|16|212.256|1.4079400000000002|99.74|2|4|0.0|2|2|2|16|0|0.4466353802417903|0.2771026876224774|2.122389734089591|0.0065487878136187|0|0|False|1|1
44777|dimethyl-(2-methyl-4-oxo-3,3-diphenylhexyl)azanium;chloride|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)C[NH+](C)C|23|310.46100000000007|2.732400000000001|21.51|1|1|0.3809523809523809|7|2|2|23|2|0.8341657518964266|0.3383055578048163|3.513631305431653|-0.0930172672208391|1|0|False|1|1
44779|N-[6-(dimethylamino)-4,4-diphenylheptan-3-ylidene]acetamide;hydrochloride|CCC(=NC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|26|350.50600000000003|4.710400000000005|32.67|2|0|0.391304347826087|7|2|2|26|2|0.6775042224988096|0.3925994744560764|3.1095287142291728|-0.388741706742123|1|0|False|1|1
44780|N-[6-(dimethylamino)-4,4-diphenylheptan-3-ylidene]acetamide|CCC(=NC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|26|350.50600000000003|4.710400000000005|32.67|2|0|0.391304347826087|7|2|2|26|2|0.6775042224988096|0.3925994744560764|3.1095287142291728|-0.388741706742123|1|0|False|1|1
44781|(5-chloro-4,4-diphenylheptan-2-yl)-dimethylazanium;chloride|CCC(Cl)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|23|330.92300000000006|3.9132000000000033|4.44|0|1|0.4285714285714285|7|2|2|23|4|0.7340277167509508|0.4094461866484624|3.930756221816444|0.0256144953535913|1|0|False|1|1
44782|5-chloro-N,N-dimethyl-4,4-diphenylheptan-2-amine|CCC(Cl)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|23|329.915|5.330300000000006|3.24|1|0|0.4285714285714285|7|2|2|23|4|0.6204194344964354|0.3811987640808538|3.2587958852779817|-0.2016758090519696|0|0|False|1|1
44793|dimethyl-(5-oxo-4,4-diphenylheptyl)azanium;chloride|CCC(=O)C(CCC[NH+](C)C)(c1ccccc1)c1ccccc1|23|310.461|2.876500000000002|21.51|1|1|0.3809523809523809|8|2|2|23|0|0.7953131329595499|0.3275149769414536|3.057635394275609|0.0841538525577478|1|0|False|1|1
44794|7-(dimethylamino)-4,4-diphenylheptan-3-one|CCC(=O)C(CCCN(C)C)(c1ccccc1)c1ccccc1|23|309.45300000000003|4.293600000000004|20.31|2|0|0.3809523809523809|8|2|2|23|0|0.7246388323138174|0.32685545479182|2.208442258180934|-0.2255132275959478|1|0|False|1|1
44795|trimethyl-(5-oxo-4,4-diphenylheptan-2-yl)azanium;chloride|CCC(=O)C(CC(C)[N+](C)(C)C)(c1ccccc1)c1ccccc1|24|324.48800000000006|4.436600000000004|17.07|1|0|0.4090909090909091|7|2|2|24|2|0.6883536268951793|0.2761248032998059|3.0525051056786072|0.1625084867730708|1|0|False|1|1
44796|trimethyl-(5-oxo-4,4-diphenylheptan-2-yl)azanium|CCC(=O)C(CC(C)[N+](C)(C)C)(c1ccccc1)c1ccccc1|24|324.48800000000006|4.436600000000004|17.07|1|0|0.4090909090909091|7|2|2|24|2|0.6883536268951793|0.2761248032998059|3.0525051056786072|0.1625084867730708|1|0|False|1|1
44797|4,4-diphenyl-7-pyrrolidin-1-ylheptan-3-one|CCC(=O)C(CCCN1CCCC1)(c1ccccc1)c1ccccc1|25|335.49100000000004|4.827800000000004|20.31|2|0|0.4347826086956521|8|3|2|25|0|0.6886235870824076|0.3357567598070201|2.195017937968002|-0.4627338122283161|1|0|False|1|1
44799|1-(4-aminophenyl)heptan-1-one|CCCCCCC(=O)c1ccc(N)cc1|15|205.301|3.4219000000000017|43.09|2|1|0.4615384615384615|6|1|1|15|0|0.4390355719705003|0.305425716090584|1.6447693825401792|-0.0057684920744333|1|0|False|1|1
44813|N-[6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-ylidene]acetamide;hydrochloride|CCC(=NC(C)=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C|26|350.50600000000014|4.567900000000004|32.67|2|0|0.391304347826087|7|2|2|26|2|0.6854241816402264|0.3925759735341448|3.1787267911522497|-0.4920460104067806|1|0|False|1|1
44814|N-[6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-ylidene]acetamide|CCC(=NC(C)=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C|26|350.50600000000014|4.567900000000004|32.67|2|0|0.391304347826087|7|2|2|26|2|0.6854241816402264|0.3925759735341448|3.1787267911522497|-0.4920460104067806|1|0|False|1|1
44822|4-(3,3-diphenyl-4-propoxyhexyl)morpholin-4-ium;chloride|CCCOC(CC)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1|28|382.568|3.483100000000002|22.9|2|1|0.52|10|3|2|28|2|0.679811143787292|0.3392385588877428|3.9840460752443096|-0.1193819424325678|1|0|False|1|1
44823|4-(3,3-diphenyl-4-propoxyhexyl)morpholine|CCCOC(CC)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1|28|381.56|4.900200000000005|21.700000000000003|3|0|0.52|10|3|2|28|2|0.5841781213419759|0.3452572889595082|2.991763148415041|-0.5588496352816035|1|0|False|1|1
44825|1-(1H-indol-3-yl)-2-piperidin-1-ium-1-ylethanone;chloride|O=C(C[NH+]1CCCCC1)c1c[nH]c2ccccc12|18|243.33000000000004|1.419399999999999|37.3|1|2|0.4|3|3|2|18|0|0.7860593606425665|0.3272448931269414|3.526159112494091|-0.25750655626095|1|0|False|1|1
44826|1-(5-methoxy-1H-indol-3-yl)-2-piperidin-1-ium-1-ylethanone;chloride|COc1ccc2[nH]cc(C(=O)C[NH+]3CCCCC3)c2c1|20|273.35599999999994|1.4279999999999995|46.53|2|2|0.4375|4|3|2|20|0|0.8278660550406457|0.4523119007534477|3.498849217142101|-0.2478994909838399|1|0|False|1|1
44827|1-(5-methoxy-1H-indol-3-yl)-2-piperidin-1-ylethanone|COc1ccc2[nH]cc(C(=O)CN3CCCCC3)c2c1|20|272.3479999999999|2.8451000000000013|45.330000000000005|3|1|0.4375|4|3|2|20|0|0.8704804403694463|0.5541453396198802|1.988474946585072|-1.0609903835039405|1|0|False|1|1
44828|1-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ium-4-ylethanone;chloride|O=C(CC1CC[NH2+]CC1)c1c[nH]c2ccc(Cl)cc12|19|277.7750000000001|2.3675000000000006|49.47|1|2|0.4|3|3|2|19|0|0.8316901918155624|0.3707571724979279|3.4034637686993428|-0.5674678884388001|1|0|False|1|1
44829|1-(5-chloro-1H-indol-3-yl)-2-piperidin-4-ylethanone|O=C(CC1CCNCC1)c1c[nH]c2ccc(Cl)cc12|19|276.76700000000005|3.3937000000000017|44.89|2|2|0.4|3|3|2|19|0|0.8442356143646942|0.4369068028403541|2.3302886638042377|-0.4955399521181159|1|0|False|1|1
44830|1-methyl-3-(2-piperidin-1-ium-4-ylethyl)indole;chloride|Cn1cc(CCC2CC[NH2+]CC2)c2ccccc21|18|243.374|2.0843|21.54|1|1|0.5|3|3|2|18|0|0.8523405569814433|0.2872948845586552|3.320258967356212|-0.3180872804776333|1|0|False|1|1
44831|1-methyl-3-(2-piperidin-4-ylethyl)indole|Cn1cc(CCC2CCNCC2)c2ccccc21|18|242.366|3.110500000000002|16.96|2|1|0.5|3|3|2|18|0|0.8748145608091639|0.3304933504092874|2.2065866886914787|-0.2501586742699111|1|0|False|1|1
44832|3-(2-piperidin-1-ium-4-ylethyl)-1H-indole;chloride|c1ccc2c(CCC3CC[NH2+]CC3)c[nH]c2c1|17|229.347|2.0739|32.4|0|2|0.4666666666666667|3|3|2|17|0|0.8075465201048002|0.2834894531843507|3.2507851338767555|0.0443855560717335|1|0|False|1|1
44833|(4,4-diphenyl-5-propanoyloxyheptan-2-yl)-dimethylazanium;chloride|CCC(=O)OC(CC)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|27|368.54100000000005|3.627600000000002|30.74|2|1|0.4583333333333333|9|2|2|27|4|0.6853941799373644|0.4020555060763505|3.8751849299114|0.2229350371594333|1|0|False|1|1
44835|phenyl-(2-phenylcyclopropyl)methanol|OC(c1ccccc1)C1CC1c1ccccc1|17|224.303|3.5237000000000016|20.23|1|1|0.25|3|3|2|17|6|0.845306465498755|0.2815114627570799|2.833933031371581|0.4816025924154649|1|0|False|1|1
44845|(4-ethoxy-2-methyl-4-oxo-3,3-diphenylbutyl)-dimethylazanium;chloride|CCOC(=O)C(c1ccccc1)(c1ccccc1)C(C)C[NH+](C)C|24|326.4600000000001|2.3164|30.74|2|1|0.3809523809523809|7|2|2|24|2|0.7917640345472323|0.4449983536045079|3.4249687107302726|-0.1851087701457958|1|0|False|1|1
44860|(3-cyano-2-methyl-3,3-diphenylpropyl)-dimethylazanium;chloride|CC(C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1|21|279.40700000000004|2.276880000000001|28.23|1|1|0.3157894736842105|5|2|2|21|2|0.8933506220083347|0.3438347637137541|3.616169377140316|-0.160770295079019|1|0|False|1|1
44861|4-(dimethylamino)-3-methyl-2,2-diphenylbutanenitrile|CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1|21|278.399|3.6939800000000025|27.03|2|0|0.3157894736842105|5|2|2|21|2|0.8336638192380269|0.3456278167433873|2.8437088817035487|-0.4838628728004951|1|0|False|1|1
44863|1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]butan-1-one|CCCC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1|28|382.5040000000001|3.231300000000002|53.010000000000005|5|1|0.4347826086956521|9|3|2|28|2|0.6750529357785963|0.6869550440167307|2.407558478829884|-1.080902826102385|1|0|False|1|1
44911|trimethyl-[3-(3-methylbenzoyl)oxyphenyl]azanium;bromide|Cc1cccc(C(=O)Oc2cccc([N+](C)(C)C)c2)c1|20|270.352|3.4109200000000017|26.3|2|0|0.2352941176470588|3|2|2|20|0|0.4851617011607041|0.3147684103177866|2.246565865321508|-0.385389941791665|1|0|False|1|1
44912|trimethyl-[3-(3-methylbenzoyl)oxyphenyl]azanium|Cc1cccc(C(=O)Oc2cccc([N+](C)(C)C)c2)c1|20|270.352|3.4109200000000017|26.3|2|0|0.2352941176470588|3|2|2|20|0|0.4851617011607041|0.3147684103177866|2.246565865321508|-0.385389941791665|1|0|False|1|1
44920|diethyl-[2-[2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)Cc1ccc2c(c1)OCc1ccccc1C2=O|27|368.45300000000015|1.8204|57.04|4|1|0.3636363636363636|7|3|2|27|0|0.7577580329475566|0.7623953510153384|3.1754318559439154|0.04562601635|1|0|False|1|1
44924|[3-[2-chloroethyl(ethyl)carbamoyl]oxy-2-methyl-5-propan-2-ylphenyl]-trimethylazanium;iodide|CCN(CCCl)C(=O)Oc1cc(C(C)C)cc([N+](C)(C)C)c1C|23|341.90300000000013|4.374620000000004|29.540000000000003|2|0|0.6111111111111112|6|1|1|23|0|0.5675116244390608|0.2694944825526207|3.028035157589218|-0.2782001481937868|1|0|False|1|1
44925|[3-[2-chloroethyl(ethyl)carbamoyl]oxy-2-methyl-5-propan-2-ylphenyl]-trimethylazanium|CCN(CCCl)C(=O)Oc1cc(C(C)C)cc([N+](C)(C)C)c1C|23|341.90300000000013|4.374620000000004|29.540000000000003|2|0|0.6111111111111112|6|1|1|23|0|0.5675116244390608|0.2694944825526207|3.028035157589218|-0.2782001481937868|1|0|False|1|1
44926|2-hydroxy-2,2-diphenyl-N'-(1-phenylpropan-2-yl)acetohydrazide|CC(Cc1ccccc1)NNC(=O)C(O)(c1ccccc1)c1ccccc1|27|360.4570000000001|3.174500000000002|61.36|3|3|0.1739130434782608|7|3|3|27|2|0.5673047729246699|0.6770390708094627|2.6218473759526457|-0.4368640127401815|1|0|False|1|1
44933|trimethyl-[[2-(methylcarbamoyloxy)phenyl]methyl]azanium;iodide|CNC(=O)Oc1ccccc1C[N+](C)(C)C|16|223.296|1.611|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7905844605416101|0.2713002731107787|2.478910192700747|0.1097122296190562|1|0|False|1|1
44934|trimethyl-[[2-(methylcarbamoyloxy)phenyl]methyl]azanium|CNC(=O)Oc1ccccc1C[N+](C)(C)C|16|223.296|1.611|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7905844605416101|0.2713002731107787|2.478910192700747|0.1097122296190562|1|0|False|1|1
44948|[2-(dimethylcarbamoyloxy)phenyl]methyl-diethylazanium;chloride|CC[NH+](CC)Cc1ccccc1OC(=O)N(C)C|18|251.35|1.1716999999999995|33.980000000000004|2|1|0.5|5|1|1|18|0|0.8521876838797641|0.2903156113786544|3.3848383459291203|-0.4901103453931054|1|0|False|1|1
44950|[2-(dimethylcarbamoyloxy)-5-ethylphenyl]-dimethylazanium;chloride|CCc1ccc(OC(=O)N(C)C)c([NH+](C)C)c1|17|237.323|1.0854|33.98|2|1|0.4615384615384615|3|1|1|17|0|0.8534644410124488|0.2642289876752037|3.394580427994402|-0.5621697728720882|1|0|False|1|1
44952|[4-(dimethylcarbamoyloxy)-2-ethylphenyl]-dimethylazanium;chloride|CCc1cc(OC(=O)N(C)C)ccc1[NH+](C)C|17|237.323|1.0854|33.98|2|1|0.4615384615384615|3|1|1|17|0|0.8534644410124488|0.2642289876752037|3.453518889532864|-0.5190615050963646|1|0|False|1|1
44954|2-[4-(dimethylcarbamoyloxy)phenyl]ethyl-dimethylazanium;chloride|CN(C)C(=O)Oc1ccc(CC[NH+](C)C)cc1|17|237.32299999999995|0.4340000000000004|33.980000000000004|2|1|0.4615384615384615|4|1|1|17|0|0.8239772181979547|0.2744522674027321|3.1081227691315263|-0.4050382179091294|1|0|False|1|1
44958|[2-(dimethylcarbamoyloxy)-6-methyl-3-propan-2-ylphenyl]-dimethylazanium;chloride|Cc1ccc(C(C)C)c(OC(=O)N(C)C)c1[NH+](C)C|19|265.377|1.95482|33.98|2|1|0.5333333333333333|3|1|1|19|0|0.90618375215268|0.2768895891575209|3.46644203614618|-0.3164478172166895|1|0|False|1|1
44960|[4-(dimethylcarbamoyloxy)-2-methylphenyl]-dimethylazanium;chloride|Cc1cc(OC(=O)N(C)C)ccc1[NH+](C)C|16|223.296|0.8314199999999998|33.98|2|1|0.4166666666666667|2|1|1|16|0|0.8055615297383227|0.2397099924212298|3.489057266557124|-0.565751965483175|1|0|False|1|1
44962|[2-(dimethylcarbamoyloxy)-5-methylphenyl]-dimethylazanium;chloride|Cc1ccc(OC(=O)N(C)C)c([NH+](C)C)c1|16|223.296|0.8314199999999998|33.98|2|1|0.4166666666666667|2|1|1|16|0|0.8055615297383227|0.2397099924212298|3.428612211612068|-0.6338331966423437|1|0|False|1|1
44965|1-(4-aminophenyl)octan-1-one|CCCCCCCC(=O)c1ccc(N)cc1|16|219.328|3.812000000000002|43.09|2|1|0.5|7|1|1|16|0|0.4302324748197842|0.3096303787608719|1.66911155227141|-0.0054079613197812|1|0|False|1|1
44967|dimethyl-[3-(prop-2-enylcarbamoyloxy)phenyl]azanium;chloride|C=CCNC(=O)Oc1cccc([NH+](C)C)c1|16|221.28|0.7369999999999997|42.77|2|2|0.25|4|1|1|16|0|0.7363113585243068|0.292015672477211|3.565807216607073|-0.6337727395998001|1|0|False|1|1
44969|[3-(benzylcarbamoyloxy)phenyl]-dimethylazanium;chloride|C[NH+](C)c1cccc(OC(=O)NCc2ccccc2)c1|20|271.34|1.7511999999999994|42.77|2|2|0.1875|4|2|2|20|0|0.8894450010903269|0.4442879613143857|2.8317506132052035|-0.6970340043497399|1|0|False|1|1
44978|2-(4-butoxy-3-ethylphenyl)-N-hydroxyacetamide|CCCCOc1ccc(CC(=O)NO)cc1CC|18|251.326|2.4758000000000004|58.56|3|2|0.5|7|1|1|18|0|0.4444450260648726|0.4240159861279317|2.0192160413765308|-0.5430172966272667|1|0|False|1|1
44979|2-[4-(2,2-dimethylpropyl)phenyl]-N-hydroxyacetamide|CC(C)(C)Cc1ccc(CC(=O)NO)cc1|16|221.3|2.3231|49.33|2|2|0.4615384615384615|3|1|1|16|0|0.6076191801155059|0.2959686341618905|2.003549190911837|-0.3184249385587936|1|0|False|1|1
44980|N-hydroxy-2-(4-pentylsulfanylphenyl)acetamide|CCCCCSc1ccc(CC(=O)NO)cc1|17|253.367|3.0168|49.33|3|2|0.4615384615384615|7|1|1|17|0|0.3397501857834713|0.4108523502342812|2.002771389532864|-0.9191877605637472|1|0|False|1|1
44986|1,1-di(pyridin-1-ium-1-yl)guanidine|N=C(N)N([n+]1ccccc1)[n+]1ccccc1|16|215.26|-0.4436299999999988|60.87000000000001|1|2|0.0|2|2|2|16|0|0.4050136224566114|0.3174766024932586|3.6744929569536833|0.0299801434675187|1|0|False|1|1
44988|2-[2-(dimethylamino)ethyl]-1,3-dipyridin-2-ylguanidine|CN(C)CCN=C(Nc1ccccn1)Nc1ccccn1|21|284.3670000000001|1.9182|65.44|4|2|0.2666666666666666|5|2|2|21|0|0.6484519468545875|0.7237565652916997|2.4600360542278814|-0.9574810541068384|1|0|False|1|1
44989|2-(2-hydroxyethyl)-1,3-dipyridin-3-ylguanidine|OCCN=C(Nc1cccnc1)Nc1cccnc1|19|257.297|1.3488999999999998|82.43|4|3|0.1538461538461538|4|2|2|19|0|0.5686342293687622|0.6198027013794536|2.4210093830849573|-0.8339585844287264|1|0|False|1|1
44994|2-[5-(diaminomethylideneamino)naphthalen-1-yl]guanidine|NC(N)=Nc1cccc2c(N=C(N)N)cccc12|18|242.286|0.6496000000000006|128.8|2|4|0.0|2|2|2|18|0|0.4547670710145539|0.2629118603136198|2.554619118299607|-0.2576607743119111|0|0|False|1|1
45001|1,1,2-tris(4-nitrophenyl)guanidine|NC(=Nc1ccc([N+](=O)[O-])cc1)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1|31|422.35700000000014|4.195700000000003|171.04|7|1|0.0|6|3|3|31|0|0.2663325634582159|0.6373190651405044|2.5469186205388965|-0.840519915962242|0|0|False|1|1
45003|3,5-dichloro-N-cyclopropyl-4-nitrobenzamide|O=C(NC1CC1)c1cc(Cl)c([N+](=O)[O-])c(Cl)c1|17|275.091|2.793800000000001|72.24|3|1|0.3|3|2|1|17|0|0.680535739723344|0.4067901257212865|2.226983504917479|-1.4789562254330593|1|0|False|1|1
45004|2-(2-carbamoylphenoxy)ethyl-diethylazanium;chloride|CC[NH+](CC)CCOc1ccccc1C(N)=O|17|237.323|0.0890000000000011|56.76|2|2|0.4615384615384615|7|1|1|17|0|0.7058833044888949|0.3232504693447446|3.243329756963305|-0.6855150364147647|1|0|False|1|1
45005|2-[2-(diethylamino)ethoxy]benzamide|CCN(CC)CCOc1ccccc1C(N)=O|17|236.315|1.5061|55.56|3|1|0.4615384615384615|7|1|1|17|0|0.7803362940890978|0.4013279544760197|1.817390968092603|-1.427241785342412|1|0|False|1|1
45006|N,N-diethyl-2-(2-hydroxyethoxy)benzamide|CCN(CC)C(=O)c1ccccc1OCCO|17|237.299|1.5396999999999998|49.77|3|1|0.4615384615384615|6|1|1|17|0|0.8161294976487382|0.3926068155091464|1.8182394132644504|-1.150413836141559|1|0|False|1|1
45007|3,4,5-trimethoxy-N,N-di(propan-2-yl)benzamide|COc1cc(C(=O)N(C(C)C)C(C)C)cc(OC)c1OC|21|295.379|2.971400000000002|48.0|4|0|0.5625|6|1|1|21|0|0.8092719666799257|0.4112800372982901|2.0625776064461565|-0.4699282245163523|1|0|False|1|1
45008|N-[cyclohexyl(dimethylamino)methyl]benzamide|CN(C)C(NC(=O)c1ccccc1)C1CCCCC1|19|260.381|2.884400000000001|32.34|2|1|0.5625|4|2|1|19|2|0.8442758743968023|0.2900302274567001|2.6565417580336206|-0.5094501463929577|1|0|False|1|1
45009|2-(2-hydroxyethoxy)-N,N-dimethylbenzamide|CN(C)C(=O)c1ccccc1OCCO|15|209.24499999999995|0.7595000000000001|49.77|3|1|0.3636363636363636|4|1|1|15|0|0.7960699768302163|0.3629562997242275|1.7513631375656438|-1.0436129944651666|1|0|False|1|1
45010|N,N-bis(2-hydroxyethyl)-3,4,5-trimethoxybenzamide|COc1cc(C(=O)N(CCO)CCO)cc(OC)c1OC|21|299.32300000000004|0.1391999999999993|88.46000000000001|6|2|0.5|8|1|1|21|0|0.7096522627561229|0.4742426963686667|2.072878438245935|-0.6079967461909478|1|0|False|1|1
45011|3,4,5-trimethoxy-N,N-bis(2-methoxyethyl)benzamide|COCCN(CCOC)C(=O)c1cc(OC)c(OC)c(OC)c1|23|327.37700000000007|1.4474000000000002|66.46000000000001|6|0|0.5625|10|1|1|23|0|0.6478776276830515|0.3300801689898991|2.0571771356111963|-0.7805432692143001|1|0|False|1|1
45012|5-bromo-2-[2-(dipropylamino)ethoxy]-3-phenylbenzamide|CCCN(CCC)CCOc1c(C(N)=O)cc(Br)cc1-c1ccccc1|26|419.36300000000006|4.715800000000003|55.56|3|1|0.3809523809523809|10|2|2|26|0|0.6066823249246515|0.529813294526979|2.3034101006333128|-0.8514704728441267|1|0|False|1|1
45013|5-bromo-2-(2-hydroxyethoxy)benzamide|NC(=O)c1cc(Br)ccc1OCCO|14|260.08699999999993|0.9191|72.55000000000001|3|2|0.2222222222222222|4|1|1|14|0|0.8449502895827343|0.4145633322004803|1.898846982453272|-0.7200788171366571|1|0|False|1|1
45014|5-bromo-2-(2-hydroxyethoxy)-N-(2-hydroxyethyl)-3-phenylbenzamide|O=C(NCCO)c1cc(Br)cc(-c2ccccc2)c1OCCO|23|380.2380000000001|2.2093000000000003|78.79|4|3|0.2352941176470588|7|2|2|23|0|0.6884328125047261|0.7342409105027512|2.141079654630637|-0.5235213528852174|1|0|False|1|1
45015|5-bromo-2-(2-hydroxyethoxy)-N-methylbenzamide|CNC(=O)c1cc(Br)ccc1OCCO|15|274.114|1.1798|58.56|3|2|0.3|4|1|1|15|0|0.8663886682674342|0.4119446177449994|1.9044914677720224|-0.9791954904170468|1|0|False|1|1
45016|5-bromo-2-(3-hydroxypropoxy)benzamide|NC(=O)c1cc(Br)ccc1OCCCO|15|274.114|1.3092|72.55000000000001|3|2|0.3|5|1|1|15|0|0.7949745866218887|0.435011930287443|1.9034918430065413|-0.5635721392481466|1|0|False|1|1
45017|5-bromo-2-methoxy-N-methyl-3-phenylbenzamide|CNC(=O)c1cc(Br)cc(-c2ccccc2)c1OC|19|320.1860000000001|3.484300000000001|38.33|2|1|0.1333333333333333|3|2|2|19|0|0.9401123365631556|0.4335581969567286|1.8999136750194368|-0.6352234276555262|1|0|False|1|1
45020|2-[(2-butoxy-3-methoxybenzoyl)amino]ethyl-pentan-2-ylideneazanium;2-hydroxy-2-oxoacetate|CCCCOc1c(OC)cccc1C(=O)NCC[NH+]=C(C)CCC|24|335.4680000000001|1.9455|61.53|3|2|0.5789473684210527|11|1|1|24|0|0.4798641452060924|0.3453937737057438|2.9512378556547727|-0.539705694010021|1|0|False|1|1
45021|2-butoxy-3-methoxy-N-[2-(pentan-2-ylideneamino)ethyl]benzamide|CCCCOc1c(OC)cccc1C(=O)NCCN=C(C)CCC|24|334.4600000000001|3.864900000000003|59.92|4|1|0.5789473684210527|11|1|1|24|0|0.4935665656228123|0.4003758264204375|2.3834380852758965|-0.5324074018663959|1|0|False|1|1
45026|N-cyclohexyl-2-(2,3-dihydroxypropoxy)benzamide|O=C(NC1CCCCC1)c1ccccc1OCC(O)CO|21|293.36300000000006|1.4811|78.79|4|3|0.5625|6|2|1|21|2|0.7421247557548103|0.4737015601909515|2.348501306736143|-0.5993869914569603|1|0|False|1|1
45027|2,6-dichloro-N-cyclopropylbenzamide|O=C(NC1CC1)c1c(Cl)cccc1Cl|14|230.094|2.885600000000001|29.1|1|1|0.3|2|2|1|14|0|0.830928479153237|0.2003945966735676|1.7287360512791814|-1.3967175286364495|1|0|False|1|1
45028|3,5-dichloro-N-cyclopropylbenzamide|O=C(NC1CC1)c1cc(Cl)cc(Cl)c1|14|230.094|2.885600000000001|29.1|1|1|0.3|2|2|1|14|0|0.8309284791532369|0.2003945966735676|1.7370619622103565|-1.5266863639920003|1|0|False|1|1
45029|N-(2-hydroxyethyl)-2-prop-2-enoxybenzamide|C=CCOc1ccccc1C(=O)NCCO|16|221.256|0.9735|58.56|3|2|0.25|6|1|1|16|0|0.70372779785189|0.4009394676474554|1.8728284753483315|-0.961607012948044|1|0|False|1|1
45030|3-phenyl-2-prop-2-enoxybenzamide|C=CCOc1c(C(N)=O)cccc1-c1ccccc1|19|253.30100000000004|3.017300000000001|52.32|2|1|0.0625|5|2|2|19|0|0.8326157518426345|0.4710429973850684|1.950292533268108|-0.4032839689248683|1|0|False|1|1
45032|4-amino-N-(1H-benzimidazol-2-yl)benzamide|Nc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1|19|252.27700000000004|2.3974|83.80000000000001|3|3|0.0|2|3|3|19|0|0.6121762240374408|0.520876522843604|1.844117474993048|-1.2170800431930473|1|0|False|1|1
45033|2-amino-4-chloro-N-cyclopropylbenzamide|Nc1cc(Cl)ccc1C(=O)NC1CC1|14|210.664|1.8144|55.120000000000005|2|2|0.3|2|2|1|14|0|0.7319995365200685|0.27602754576047|1.7794603427771565|-1.5485879499492647|1|0|False|1|1
45034|3-amino-4-chloro-N-cyclopropylbenzamide|Nc1cc(C(=O)NC2CC2)ccc1Cl|14|210.664|1.8144|55.120000000000005|2|2|0.3|2|2|1|14|0|0.7319995365200685|0.27602754576047|1.7384757273925435|-1.6270490663079789|1|0|False|1|1
45035|4-amino-3,5-dichloro-N-cyclobutylbenzamide|Nc1c(Cl)cc(C(=O)NC2CCC2)cc1Cl|16|259.136|2.8579000000000008|55.120000000000005|2|2|0.3636363636363636|2|2|1|16|0|0.8021527550389598|0.2942316098246962|1.977209298246363|-1.2065560036692375|1|0|False|1|1
45036|4-amino-3,5-dibromo-N-cyclopropylbenzamide|Nc1c(Br)cc(C(=O)NC2CC2)cc1Br|15|334.011|2.686000000000001|55.120000000000005|2|2|0.3|2|2|1|15|0|0.8174513859574265|0.3177264679491266|2.1448896572654554|-1.0941917792193794|1|0|False|1|1
45037|2-amino-3,5-dichloro-N-cyclopropylbenzamide|Nc1c(Cl)cc(Cl)cc1C(=O)NC1CC1|15|245.109|2.4678000000000004|55.120000000000005|2|2|0.3|2|2|1|15|0|0.7860971023435199|0.2886759289299067|2.012222734188532|-1.6183194043387803|1|0|False|1|1
45038|3-amino-2,5-dichloro-N-cyclopropylbenzamide|Nc1cc(Cl)cc(C(=O)NC2CC2)c1Cl|15|245.109|2.4678000000000004|55.120000000000005|2|2|0.3|2|2|1|15|0|0.7860971023435199|0.2886759289299067|2.1164877341885315|-1.1315323076245134|1|0|False|1|1
45039|4-amino-3,5-dichlorobenzamide|NC(=O)c1cc(Cl)c(N)c(Cl)c1|12|205.044|1.6745|69.11|2|2|0.0|1|1|1|12|0|0.6842865540696838|0.2643838377358428|2.061510792177069|-1.1109670580798083|1|0|False|1|1
45040|4-amino-N-tert-butyl-3,5-dichlorobenzamide|CC(C)(C)NC(=O)c1cc(Cl)c(N)c(Cl)c1|16|261.152|3.1039000000000003|55.120000000000005|2|2|0.3636363636363636|1|1|1|16|0|0.7629711935707449|0.2751474366215941|2.118706073847393|-1.355276330251969|1|0|False|1|1
45041|4-amino-3,5-dichloro-N-ethylbenzamide|CCNC(=O)c1cc(Cl)c(N)c(Cl)c1|14|233.098|2.3253000000000004|55.120000000000005|2|2|0.2222222222222222|2|1|1|14|0|0.7698843754008842|0.2845185402566611|1.9769350555466083|-1.472040917397465|1|0|False|1|1
45042|4-amino-3,5-dichloro-N-propan-2-ylbenzamide|CC(C)NC(=O)c1cc(Cl)c(N)c(Cl)c1|15|247.125|2.7138|55.120000000000005|2|2|0.3|2|1|1|15|0|0.7891847146519447|0.2900610254042752|1.97705501229504|-1.3410697692777336|1|0|False|1|1
45043|4-amino-3,5-dichloro-N-methylbenzamide|CNC(=O)c1cc(Cl)c(N)c(Cl)c1|13|219.071|1.9352|55.120000000000005|2|2|0.125|1|1|1|13|0|0.7087493729215212|0.2596719678972715|2.015806718334618|-1.254161346118515|1|0|False|1|1
45044|4-amino-3,5-dichloro-N-prop-2-enylbenzamide|C=CCNC(=O)c1cc(Cl)c(N)c(Cl)c1|15|245.109|2.4914000000000005|55.120000000000005|2|2|0.1|3|1|1|15|0|0.6344846648916148|0.311876992682678|2.215653888034685|-1.3292692439254472|1|0|False|1|1
45045|4-amino-3,5-dichloro-N-propylbenzamide|CCCNC(=O)c1cc(Cl)c(N)c(Cl)c1|15|247.125|2.7154|55.120000000000005|2|2|0.3|3|1|1|15|0|0.8065816217266419|0.3132927544873238|1.921575426496224|-1.4602150878431668|1|0|False|1|1
45046|4-amino-3,5-dichloro-N-prop-2-ynylbenzamide|C#CCNC(=O)c1cc(Cl)c(N)c(Cl)c1|15|243.093|1.9386|55.120000000000005|2|2|0.1|2|1|1|15|0|0.6155892518328517|0.2859470824519476|2.3750196572654563|-1.675775379912514|1|0|False|1|1
45051|N-cyclohexyl-2-prop-2-enoxybenzamide|C=CCOc1ccccc1C(=O)NC1CCCCC1|19|259.34899999999993|3.313900000000002|38.33|2|1|0.4375|5|2|1|19|0|0.8237791652286126|0.3107751204422882|1.8561938386294123|-1.0422623112169578|1|0|False|1|1
45052|N,N-diethyl-2-prop-2-enoxybenzamide|C=CCOc1ccccc1C(=O)N(CC)CC|17|233.31099999999992|2.7334000000000014|29.54|2|0|0.3571428571428571|6|1|1|17|0|0.7069857949502005|0.238562204312669|1.9306230466523413|-1.348650151578618|1|0|False|1|1
45053|N,N-dimethyl-2-prop-2-enoxybenzamide|C=CCOc1ccccc1C(=O)N(C)C|15|205.25699999999995|1.9532|29.54|2|0|0.25|4|1|1|15|0|0.70304925810553|0.2220727899909682|1.880193156327369|-1.2682808186271666|1|0|False|1|1
45054|N-ethyl-2-prop-2-enoxybenzamide|C=CCOc1ccccc1C(=O)NCC|15|205.25699999999995|2.0011|38.33|2|1|0.25|5|1|1|15|0|0.7465338789718232|0.2897076851915818|1.7999221297929289|-1.3269765138683665|1|0|False|1|1
45057|N-(9H-fluoren-2-yl)-N-oxidoacetamide;iron(3+)|CC(=O)N([O-])c1ccc2c(c1)Cc1ccccc1-2|18|238.266|3.108500000000002|43.370000000000005|2|0|0.1333333333333333|1|3|2|18|0|0.6112222162377399|0.2961188680255653|2.650596421467029|-0.4409350657536499|1|0|False|1|1
45060|N-propan-2-yl-1,3-benzothiazole-2-sulfonamide|CC(C)NS(=O)(=O)c1nc2ccccc2s1|16|256.352|1.983|59.06|4|1|0.3|3|2|2|16|0|0.9131982011211608|0.6315567404035711|2.2265128110126664|-1.9747751237889568|1|0|False|1|1
45068|N-[2-(2,3-dihydroxypropoxy)phenyl]acetamide|CC(=O)Nc1ccccc1OCC(O)CO|16|225.244|0.3769999999999998|78.79|4|3|0.3636363636363636|5|1|1|16|2|0.6764440346664561|0.4260820997220079|2.2528400078061512|-0.6629851755704043|1|0|False|1|1
45074|2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanoic acid|O=C(COc1ccc(Cl)cc1Cl)NC(Cc1ccccc1)C(=O)O|24|368.21600000000007|3.1843000000000004|75.63|3|2|0.1764705882352941|7|2|2|24|2|0.7872461260465026|0.6980808257512221|2.172730823244624|-0.9544602843724418|1|0|False|1|1
45095|2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylpentanoic acid|CCC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O|21|334.19900000000007|2.987700000000001|75.63|3|2|0.4285714285714285|7|1|1|21|4|0.8037479859938591|0.4782833934754742|2.600174698395658|-1.098291613936191|1|0|False|1|1
45100|2-(furan-2-yl)-4,4-dimethyl-1-propan-2-ylimidazolidine|CC(C)N1CC(C)(C)NC1c1ccco1|15|208.305|2.370400000000001|28.41|3|1|0.6666666666666666|2|2|1|15|2|0.8084963398672964|0.2850091324448958|3.576557390473744|-0.6299335788045936|1|0|False|1|1
45101|5-phenyl-2-propan-2-ylphenol|CC(C)c1ccc(-c2ccccc2)cc1O|16|212.292|4.182600000000003|20.23|1|1|0.2|2|2|2|16|0|0.7912333078739314|0.2579757480833188|1.658856167656026|0.282603911262425|1|0|False|1|1
45103|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxylic acid|COc1ccc(Cc2nc(C(=O)O)cc3cc(OC)c(OC)cc23)cc1OC|28|383.4000000000002|3.558200000000003|87.11000000000001|6|1|0.238095238095238|7|3|3|28|0|0.6673825857222931|0.8604327273165108|2.2401578405206504|0.1262043572662643|1|0|False|1|1
45104|6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CCOc1cc2c(cc1OCC)C[NH2+]CC2|16|222.3079999999999|1.1035|35.07|2|1|0.5384615384615384|4|2|1|16|0|0.8277725219136416|0.2764726990148521|3.2803651977563586|-0.2422457015369124|1|0|False|1|1
45105|6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline|CCOc1cc2c(cc1OCC)CNCC2|16|221.29999999999995|2.1297|30.49|3|1|0.5384615384615384|4|2|1|16|0|0.844541499530035|0.333291443368325|2.136805331535623|-0.1456630090802874|1|0|False|1|1
45111|1-[2-(4-chlorophenyl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol;chloride|C[NH+]1CCc2cc(O)c(O)cc2C1CCc1ccc(Cl)cc1|22|318.824|2.4959000000000007|44.900000000000006|2|3|0.3333333333333333|3|3|2|22|4|0.761423675977358|0.4107847222588754|3.989160230967333|0.3247951424333045|1|0|True|1|1
45112|1-[2-(4-chlorophenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol|CN1CCc2cc(O)c(O)cc2C1CCc1ccc(Cl)cc1|22|317.81600000000003|3.913000000000004|43.7|3|2|0.3333333333333333|3|3|2|22|2|0.8434575138518126|0.5567024162011451|2.742618735798424|0.6219775273173958|1|0|True|1|1
45113|5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CCOc1c(OC)ccc2c1CC[NH2+]C2|15|208.28099999999992|0.7133999999999999|35.07|2|1|0.5|3|2|1|15|0|0.793823635740954|0.2563046264377202|3.467027573186744|0.1714117582754933|1|0|False|1|1
45114|5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline|CCOc1c(OC)ccc2c1CCNC2|15|207.273|1.7395999999999998|30.49|3|1|0.5|3|2|1|15|0|0.8185900933832737|0.3097447862811651|2.2627728325785146|0.2225163525785601|1|0|False|1|1
45118|7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CCOc1cc2c(cc1OC)CC[NH2+]C2|15|208.28099999999992|0.7133999999999997|35.07|2|1|0.5|3|2|1|15|0|0.793823635740954|0.2563046264377202|3.312366034725205|-0.2342472881499732|1|0|False|1|1
45119|7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline|CCOc1cc2c(cc1OC)CCNC2|15|207.273|1.7395999999999998|30.49|3|1|0.5|3|2|1|15|0|0.8185900933832737|0.3097447862811651|2.089022922023952|-0.1312257495295733|1|0|False|1|1
45121|(3-acetyloxy-2-methyl-3,3-diphenylpropyl)-dimethylazanium;chloride|CC(=O)OC(c1ccccc1)(c1ccccc1)C(C)C[NH+](C)C|23|312.4330000000001|2.2739000000000003|30.74|2|1|0.35|6|2|2|23|2|0.8296928196446061|0.439301085020432|3.4780401996624235|0.1360031218169869|1|0|False|1|1
45123|2-(2,2-dinaphthalen-1-ylacetyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)C(c1cccc2ccccc12)c1cccc2ccccc12|31|412.55300000000017|4.592800000000005|30.74|2|1|0.25|8|4|4|31|0|0.4291583129772966|0.4560751896492888|3.035660626679321|-0.2291706773136225|1|0|False|1|1
45125|2-(2,2-dinaphthalen-2-ylacetyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)C(c1ccc2ccccc2c1)c1ccc2ccccc2c1|31|412.55300000000017|4.592800000000005|30.74|2|1|0.25|8|4|4|31|0|0.4291583129772966|0.4560751896492888|3.0110267805254747|-0.1902569898090677|1|0|False|1|1
45140|2-[2-(1H-indol-3-yl)acetyl]oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)Cc1c[nH]c2ccccc12|18|247.318|0.398100000000001|46.53|2|2|0.3571428571428571|5|2|2|18|0|0.7512634199996283|0.4405042261750738|3.076881489340332|-0.1170876235216183|1|0|False|1|1
45143|2-carbamimidoylsulfanyl-2-(pyridine-4-carbonylamino)acetic acid|N=C(N)SC(NC(=O)c1ccncc1)C(=O)O|17|254.271|-0.1512300000000007|129.16|5|4|0.1111111111111111|4|1|1|17|2|0.3356955870829007|0.31068754790882|3.218021492224798|-0.4591877874203824|1|0|False|1|1
45148|2-[2-(methylcarbamoyl)-3-phenylphenoxy]acetic acid|CNC(=O)c1c(OCC(=O)O)cccc1-c1ccccc1|21|285.29900000000004|2.1766|75.63|3|2|0.125|5|2|2|21|0|0.8825122378782684|0.6328197607605446|1.870618327081452|-0.6482243224400952|1|0|False|1|1
45149|dimethyl-[2-(2-naphthalen-1-yloxyacetyl)oxyethyl]azanium;chloride|C[NH+](C)CCOC(=O)COc1cccc2ccccc12|20|274.34000000000003|0.906300000000001|39.97|3|1|0.3125|6|2|2|20|0|0.7958975085274846|0.5383302437467092|2.793790289318564|-0.5107911238284999|1|0|False|1|1
45151|dimethyl-[2-(2-naphthalen-2-yloxyacetyl)oxyethyl]azanium;chloride|C[NH+](C)CCOC(=O)COc1ccc2ccccc2c1|20|274.34000000000003|0.9063000000000012|39.97|3|1|0.3125|6|2|2|20|0|0.7958975085274846|0.5383302437467092|2.789485835877267|-0.4711661359987249|1|0|False|1|1
45153|dimethyl-[2-(2-phenoxyacetyl)oxyethyl]azanium;chloride|C[NH+](C)CCOC(=O)COc1ccccc1|16|224.28|-0.2468999999999988|39.97|3|1|0.4166666666666667|6|1|1|16|0|0.6775569746000696|0.3518191799703777|2.904868475348332|-0.5815141194996875|1|0|False|1|1
45157|2-[(2-methylphenyl)methylamino]-2-phenylacetic acid|Cc1ccccc1CNC(C(=O)O)c1ccccc1|19|255.31700000000004|2.910520000000001|49.33|2|2|0.1875|5|2|2|19|2|0.863305459564654|0.4710579155372041|2.162482783674646|-0.6899372621584|1|0|False|1|1
45165|2-[(2-ethoxy-3-methoxybenzoyl)amino]ethyl-pentylideneazanium;2-hydroxy-2-oxoacetate|CCCCC=[NH+]CCNC(=O)c1cccc(OC)c1OCC|22|307.4140000000001|1.1653000000000004|61.53|3|2|0.5294117647058824|10|1|1|22|0|0.5036802816805459|0.3412376184979144|3.030771496144572|-0.4998116704487045|1|0|False|1|1
45166|2-ethoxy-3-methoxy-N-[2-(pentylideneamino)ethyl]benzamide|CCCCC=NCCNC(=O)c1cccc(OC)c1OCC|22|306.4060000000001|3.0847000000000016|59.92|4|1|0.5294117647058824|10|1|1|22|0|0.5336009952294993|0.3998837069108804|2.4220543745564846|-0.5243919245104318|1|0|False|1|1
45168|2-(2-hydroxyethoxy)-N-methyl-4-phenylbenzamide|CNC(=O)c1ccc(-c2ccccc2)cc1OCCO|20|271.316|2.0843000000000003|58.56|3|2|0.1875|5|2|2|20|0|0.8750675384537916|0.6049405958323344|1.7606558763630993|-0.6299289089007849|1|0|False|1|1
45169|2-(2-hydroxyethoxy)-N-methyl-5-phenylbenzamide|CNC(=O)c1cc(-c2ccccc2)ccc1OCCO|20|271.316|2.0843000000000003|58.56|3|2|0.1875|5|2|2|20|0|0.8750675384537916|0.6049405958323344|1.7529749047031782|-0.6485729535904848|1|0|False|1|1
45170|2-(2-hydroxyethoxy)-3-phenylbenzamide|NC(=O)c1cccc(-c2ccccc2)c1OCCO|19|257.289|1.8236|72.55000000000001|3|2|0.1333333333333333|5|2|2|19|0|0.8577958564359929|0.6097249142958993|1.8588181742937488|-0.2152043416523947|1|0|False|1|1
45171|2-methoxy-N-methyl-3-phenylbenzamide|CNC(=O)c1cccc(-c2ccccc2)c1OC|18|241.29|2.721800000000001|38.33|2|1|0.1333333333333333|3|2|2|18|0|0.8968744357885478|0.3966639254314037|1.665021760833545|-0.6134491546038334|1|0|False|1|1
45172|2-hydroxy-2-oxoacetate;2-[(3-methoxy-2-propoxybenzoyl)amino]ethyl-pentylideneazanium|CCCCC=[NH+]CCNC(=O)c1cccc(OC)c1OCCC|23|321.44100000000014|1.5554|61.53|3|2|0.5555555555555556|11|1|1|23|0|0.4801598853207491|0.3382460211981545|3.0292869919087444|-0.4444581714452392|1|0|False|1|1
45173|3-methoxy-N-[2-(pentylideneamino)ethyl]-2-propoxybenzamide|CCCCC=NCCNC(=O)c1cccc(OC)c1OCCC|23|320.43300000000016|3.474800000000002|59.92|4|1|0.5555555555555556|11|1|1|23|0|0.5014738661896242|0.3941764577292521|2.448664506701645|-0.4679697188086306|1|0|False|1|1
45174|2-methoxy-3-phenylbenzamide|COc1c(C(N)=O)cccc1-c1ccccc1|17|227.263|2.461100000000001|52.32|2|1|0.0714285714285714|3|2|2|17|0|0.875211504991072|0.4218508012647897|1.6363646587636342|-0.3725484935814294|1|0|False|1|1
45175|N-(2-benzamidosulfanylphenyl)sulfanylbenzamide|O=C(NSc1ccccc1SNC(=O)c1ccccc1)c1ccccc1|26|380.494|4.560800000000002|58.2|4|2|0.0|6|3|3|26|0|0.6156341228684937|0.8801366402205584|2.520450149067754|-0.3613515159565384|1|0|False|1|1
45176|N-(1-phenyl-3-piperidin-1-ium-1-ylpropyl)benzamide;chloride|O=C(NC(CC[NH+]1CCCCC1)c1ccccc1)c1ccccc1|24|323.46000000000004|2.616600000000001|33.54|1|2|0.3809523809523809|6|3|2|24|2|0.8417082858970584|0.3851861135422879|3.403881487043721|-0.5177718002382125|1|0|False|1|1
45177|N-(1-phenyl-3-piperidin-1-ylpropyl)benzamide|O=C(NC(CCN1CCCCC1)c1ccccc1)c1ccccc1|24|322.45200000000006|4.033700000000003|32.34|2|1|0.3809523809523809|6|3|2|24|2|0.8705223385208045|0.4549511969884685|2.169204347282076|-0.9994168116062128|1|0|False|1|1
45203|bis(2-chloroethyl)-ethylazanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
45206|2-benzhydryloxyethyl(2-morpholin-4-ium-4-ylethyl)azanium;dichloride|c1ccc(C(OCC[NH2+]CC[NH+]2CCOCC2)c2ccccc2)cc1|25|342.48299999999995|0.271100000000003|39.510000000000005|2|2|0.4285714285714285|9|3|2|25|0|0.6424528644874596|0.4025483472506529|3.883571851561257|-0.2836070456660839|1|0|False|1|1
45207|N-(2-benzhydryloxyethyl)-2-morpholin-4-ylethanamine|c1ccc(C(OCCNCCN2CCOCC2)c2ccccc2)cc1|25|340.4669999999999|2.7144000000000004|33.730000000000004|4|1|0.4285714285714285|9|3|2|25|0|0.711869502313907|0.5672216473792802|2.0786075438689515|-1.015672293166844|1|0|False|1|1
45210|2-chloroethyl-bis[(4-methylphenyl)methyl]azanium;chloride|Cc1ccc(C[NH+](CCCl)Cc2ccc(C)cc2)cc1|20|288.842|3.127340000000002|4.44|0|1|0.3333333333333333|6|2|2|20|0|0.7791912339381231|0.3912162369580906|3.115348993772004|-0.24874646324769|1|0|False|1|1
45211|2-chloro-N,N-bis[(4-methylphenyl)methyl]ethanamine|Cc1ccc(CN(CCCl)Cc2ccc(C)cc2)cc1|20|287.834|4.544440000000004|3.24|1|0|0.3333333333333333|6|2|2|20|0|0.7049433480846647|0.3656625183633555|1.776328750857024|-0.8698683870686399|1|0|False|1|1
45212|dibenzyl-(2-chloro-2-methylpropyl)azanium;chloride|CC(C)(Cl)C[NH+](Cc1ccccc1)Cc1ccccc1|20|288.84200000000004|3.289100000000002|4.44|0|1|0.3333333333333333|6|2|2|20|0|0.7782276150661958|0.3916125312729797|3.089296362193057|-0.123702170199395|1|0|False|1|1
45213|N,N-dibenzyl-2-chloro-2-methylpropan-1-amine|CC(C)(Cl)CN(Cc1ccccc1)Cc1ccccc1|20|287.83400000000006|4.706200000000004|3.24|1|0|0.3333333333333333|6|2|2|20|0|0.695829948226764|0.3656897822745244|1.9714477791971063|-0.714418192287245|1|0|False|1|1
45214|benzyl-[(2,4-dichlorophenyl)methyl]azanium;chloride|Clc1ccc(C[NH2+]Cc2ccccc2)c(Cl)c1|17|267.17900000000003|3.257000000000001|16.61|0|1|0.1428571428571428|4|2|2|17|0|0.8752490750625312|0.2676275125850972|2.8090876179473074|-0.8417799081163293|1|0|False|1|1
45215|N-[(2,4-dichlorophenyl)methyl]-1-phenylmethanamine|Clc1ccc(CNCc2ccccc2)c(Cl)c1|17|266.171|4.283200000000003|12.03|1|1|0.1428571428571428|4|2|2|17|0|0.8702871430356137|0.2775816470794323|1.5383215268955013|-1.4932994175412115|1|0|False|1|1
45216|benzyl-[(3,4-dichlorophenyl)methyl]azanium;chloride|Clc1ccc(C[NH2+]Cc2ccccc2)cc1Cl|17|267.17900000000003|3.257000000000001|16.61|0|1|0.1428571428571428|4|2|2|17|0|0.8752490750625312|0.2676275125850972|2.803543504917478|-0.7116462529967705|1|0|False|1|1
45217|N-[(3,4-dichlorophenyl)methyl]-1-phenylmethanamine|Clc1ccc(CNCc2ccccc2)cc1Cl|17|266.17100000000005|4.283200000000002|12.03|1|1|0.1428571428571428|4|2|2|17|0|0.8702871430356138|0.2775816470794323|1.4975234107259574|-1.2562894290373|1|0|False|1|1
45218|2-(dibenzylamino)ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(Cc1ccccc1)Cc1ccccc1|22|297.466|2.6135|7.680000000000001|1|1|0.4|9|2|2|22|0|0.7474524030148199|0.219584797323504|2.779604847571372|-0.6402231485446319|1|0|False|1|1
45219|N',N'-dibenzyl-N,N-diethylethane-1,2-diamine|CCN(CC)CCN(Cc1ccccc1)Cc1ccccc1|22|296.458|4.030600000000003|6.48|2|0|0.4|9|2|2|22|0|0.6891021765471518|0.1927118333873509|1.7453577321867575|-0.9625620310278132|1|0|False|1|1
45220|methyl-[3-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)propyl]azanium;chloride|C[NH2+]CCCN1c2ccccc2NC(=O)c2ccccc21|21|282.367|1.9737|48.95|2|2|0.2352941176470588|4|3|2|21|0|0.8424281067174201|0.4671910004464942|2.8559883871408704|-0.4399486547434142|1|0|False|1|1
45221|11-[3-(methylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one|CNCCCN1c2ccccc2NC(=O)c2ccccc21|21|281.35900000000004|2.999900000000001|44.37|3|2|0.2352941176470588|4|3|2|21|0|0.8467833399157306|0.5644869435043885|2.0839904047953475|-0.4102920229805095|1|0|False|1|1
45222|(2-dibenzofuran-2-yl-2-oxoethyl)-diethylazanium;chloride|CC[NH+](CC)CC(=O)c1ccc2oc3ccccc3c2c1|21|282.36300000000006|2.6934000000000005|34.650000000000006|2|1|0.2777777777777778|5|3|3|21|0|0.7301778614371143|0.4799237773063117|3.0986443896629385|-0.2008290301026952|1|0|False|1|1
45223|1-dibenzofuran-2-yl-2-(diethylamino)ethanone|CCN(CC)CC(=O)c1ccc2oc3ccccc3c2c1|21|281.3550000000001|4.110500000000004|33.45|3|0|0.2777777777777778|5|3|3|21|0|0.6598229355184908|0.492174863379234|2.070281312739862|-0.7389971892255524|1|0|False|1|1
45224|(2-dibenzofuran-2-yl-2-oxoethyl)-dimethylazanium;chloride|C[NH+](C)CC(=O)c1ccc2oc3ccccc3c2c1|19|254.309|1.9132|34.650000000000006|2|1|0.1875|3|3|3|19|0|0.7245688435994261|0.4265483344347335|2.9358156101911845|-0.1746312435137683|1|0|False|1|1
45225|1-dibenzofuran-2-yl-2-(dimethylamino)ethanone|CN(C)CC(=O)c1ccc2oc3ccccc3c2c1|19|253.301|3.330300000000002|33.45|3|0|0.1875|3|3|3|19|0|0.6712219606308826|0.4406528705934807|2.01123868711426|-0.5462272985420316|1|0|False|1|1
45234|(5-benzoyloxy-4,4-diphenylheptan-2-yl)-dimethylazanium;chloride|CCC(OC(=O)c1ccccc1)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|31|416.5850000000001|4.531400000000004|30.74|2|1|0.3214285714285714|9|3|3|31|4|0.5196572902833596|0.4585173746477313|3.617907084263189|0.0270968724098774|1|0|False|1|1
45236|(4-benzoyloxy-2-methyl-3,3-diphenylhexyl)-dimethylazanium;chloride|CCC(OC(=O)c1ccccc1)C(c1ccccc1)(c1ccccc1)C(C)C[NH+](C)C|31|416.58500000000015|4.388900000000003|30.74|2|1|0.3214285714285714|9|3|3|31|4|0.5246696359239968|0.4584551616268567|3.700431734612839|-0.0176483166166387|1|0|False|1|1
45241|diethyl-[2-(4-fluoro-3-iodobenzoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(F)c(I)c1|18|366.194|1.5118000000000005|30.74|2|1|0.4615384615384615|6|1|1|18|0|0.6114610891786131|0.3235704591175576|3.526947922067268|-0.8458263423042279|1|0|False|1|1
45266|2-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydroxyacetic acid|O=C(O)C(O)c1ccc(N(CCCl)CCCl)cc1|18|292.1619999999999|2.0886|60.77|3|2|0.4166666666666667|7|1|1|18|2|0.7554488621183453|0.4435323650578218|2.876822107586312|-0.1732656052432777|1|0|True|1|1
45267|2-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydroxyacetate;piperidin-1-ium|O=C([O-])C(O)c1ccc(N(CCCl)CCCl)cc1|18|291.15399999999994|0.7538999999999996|63.6|4|1|0.4166666666666667|7|1|1|18|2|0.7531418419145639|0.4985094795590406|3.3475489521703|-0.4874074303386667|1|0|True|1|1
45269|diethyl-[2-oxo-2-(2,3,6-trimethylanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1c(C)ccc(C)c1C|18|249.378|1.4750599999999998|33.54|1|2|0.5333333333333333|5|1|1|18|0|0.8139675823028882|0.2455810489220245|3.3415673490688382|-0.7820141331583222|1|0|False|1|1
45270|2-(diethylamino)-N-(2,3,6-trimethylphenyl)acetamide|CCN(CC)CC(=O)Nc1c(C)ccc(C)c1C|18|248.37|2.8921600000000014|32.34|2|1|0.5333333333333333|5|1|1|18|0|0.8686826686845108|0.2934155028846886|1.981921195222684|-1.5681159899480446|1|0|False|1|1
45271|[3,4-bis(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium;chloride|CN(C)C(=O)Oc1ccc(C[NH+](C)C)cc1OC(=O)N(C)C|22|310.374|0.4519000000000013|63.52000000000001|4|1|0.4666666666666667|4|1|1|22|0|0.8770440207138601|0.4903109855218669|3.2842459036058544|-0.2356602413569182|1|0|False|1|1
45273|[2-(2,4-dimethylanilino)-2-oxoethyl]-dimethylazanium;chloride|Cc1ccc(NC(=O)C[NH+](C)C)c(C)c1|15|207.297|0.3864400000000003|33.54|1|2|0.4166666666666667|3|1|1|15|0|0.7382366126183834|0.2124065571454191|2.973581964957763|-1.4611563887871195|1|0|False|1|1
45274|2-(dimethylamino)-N-(2,4-dimethylphenyl)acetamide|Cc1ccc(NC(=O)CN(C)C)c(C)c1|15|206.289|1.80354|32.34|2|1|0.4166666666666667|3|1|1|15|0|0.8175956281036981|0.2563883043515234|1.6410938880346873|-2.135590403430587|1|0|False|1|1
45275|dimethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium;chloride|Cc1cc(C)c(NC(=O)C[NH+](C)C)c(C)c1|16|221.324|0.69486|33.54|1|2|0.4615384615384615|3|1|1|16|0|0.7735909942796896|0.2169986701674226|3.1333232006230567|-0.8759565507022999|1|0|False|1|1
45276|2-(dimethylamino)-N-(2,4,6-trimethylphenyl)acetamide|Cc1cc(C)c(NC(=O)CN(C)C)c(C)c1|16|220.316|2.11196|32.34|2|1|0.4615384615384615|3|1|1|16|0|0.8458447330233111|0.2613330029551671|1.864286936886796|-1.50823843943055|1|0|False|1|1
45277|dimethyl-[2-oxo-2-(2,4,5-trimethylanilino)ethyl]azanium;chloride|Cc1cc(C)c(NC(=O)C[NH+](C)C)cc1C|16|221.324|0.69486|33.54|1|2|0.4615384615384615|3|1|1|16|0|0.7735909942796896|0.2169986701674226|3.079771552271409|-1.2332602487569877|1|0|False|1|1
45278|2-(dimethylamino)-N-(2,4,5-trimethylphenyl)acetamide|Cc1cc(C)c(NC(=O)CN(C)C)cc1C|16|220.316|2.11196|32.34|2|1|0.4615384615384615|3|1|1|16|0|0.8458447330233111|0.2613330029551671|1.810735288535145|-1.865542137485238|1|0|False|1|1
45288|2-[(14-methoxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)oxy]-N,N-dimethylethanamine|COc1ccc2c(c1)C(OCCN(C)C)c1cccnc1CC2|23|312.41300000000007|2.8564000000000007|34.59|4|0|0.4210526315789473|5|3|2|23|2|0.8501509070867577|0.538651754021416|3.0058183683687165|-0.334378441125952|1|0|False|1|1
45290|3-cyclohexyl-3-[2-(diethylamino)ethyl]-1-benzofuran-2-one|CCN(CC)CCC1(C2CCCCC2)C(=O)Oc2ccccc21|23|315.45699999999994|4.155600000000003|29.540000000000003|3|0|0.65|6|3|1|23|2|0.5830846613793157|0.3216976375316839|3.1501687180190654|0.1261645538682478|1|0|False|1|1
45291|dibutyl-[2-(2-oxo-3-phenyl-1-benzofuran-3-yl)ethyl]azanium;chloride|CCCC[NH+](CCCC)CCC1(c2ccccc2)C(=O)Oc2ccccc21|27|366.5250000000001|3.7669000000000015|30.74|2|1|0.4583333333333333|10|3|2|27|2|0.5125484465323481|0.3585912211861831|3.939426074177499|0.2868419443587518|1|0|False|1|1
45292|3-[2-(dibutylamino)ethyl]-3-phenyl-1-benzofuran-2-one|CCCCN(CCCC)CCC1(c2ccccc2)C(=O)Oc2ccccc21|27|365.5170000000001|5.1840000000000055|29.540000000000003|3|0|0.4583333333333333|10|3|2|27|2|0.4288678346063147|0.3652358115772262|3.0336639439999846|-0.0766814333249518|0|0|False|1|1
45293|dibutyl-[3-(2-oxo-3-phenyl-1-benzofuran-3-yl)propyl]azanium;chloride|CCCC[NH+](CCCC)CCCC1(c2ccccc2)C(=O)Oc2ccccc21|28|380.5520000000001|4.157000000000004|30.74|2|1|0.48|11|3|2|28|2|0.468749073718172|0.3519680470554707|3.966433692505099|0.2765975892030821|1|0|False|1|1
45294|3-[3-(dibutylamino)propyl]-3-phenyl-1-benzofuran-2-one|CCCCN(CCCC)CCCC1(c2ccccc2)C(=O)Oc2ccccc21|28|379.5440000000001|5.574100000000006|29.540000000000003|3|0|0.48|11|3|2|28|2|0.377270439016404|0.3578656405989232|3.029411470282877|-0.0461516946212035|0|0|False|1|1
45295|diethyl-[2-(5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl)ethyl]azanium;chloride|CC[NH+](CC)CCC1(c2ccccc2)C(=O)Oc2ccc(C)cc21|24|324.4440000000001|2.51492|30.74|2|1|0.3809523809523809|6|3|2|24|2|0.6537292261743886|0.4460840405831568|3.9197976396152594|0.1298529952837042|1|0|False|1|1
45296|3-[2-(diethylamino)ethyl]-5-methyl-3-phenyl-1-benzofuran-2-one|CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccc(C)cc21|24|323.4360000000001|3.932020000000003|29.540000000000003|3|0|0.3809523809523809|6|3|2|24|2|0.595705401913419|0.4578301409260819|3.037504426945576|-0.2427435097467125|1|0|False|1|1
45298|3-[1-(diethylamino)propan-2-yl]-3-phenyl-1-benzofuran-2-one|CCN(CC)CC(C)C1(c2ccccc2)C(=O)Oc2ccccc21|24|323.43600000000004|3.869600000000003|29.540000000000003|3|0|0.3809523809523809|6|3|2|24|4|0.5968792608420985|0.457749031186085|3.3958592924253868|-0.0460520742606999|1|0|False|1|1
45300|3-[2-(diethylamino)propyl]-3-phenyl-1-benzofuran-2-one|CCN(CC)C(C)CC1(c2ccccc2)C(=O)Oc2ccccc21|24|323.43600000000004|4.012100000000003|29.540000000000003|3|0|0.3809523809523809|6|3|2|24|4|0.594028148014781|0.4579242579070576|3.4030613286244824|-0.1484381829824666|1|0|False|1|1
45301|diethyl-[3-(2-oxo-3-phenyl-1-benzofuran-3-yl)propyl]azanium;chloride|CC[NH+](CC)CCCC1(c2ccccc2)C(=O)Oc2ccccc21|24|324.4440000000001|2.5966|30.74|2|1|0.3809523809523809|7|3|2|24|2|0.6268015947002542|0.4455564330995351|3.911847580594996|0.2999301772768041|1|0|False|1|1
45302|3-[3-(diethylamino)propyl]-3-phenyl-1-benzofuran-2-one|CCN(CC)CCCC1(c2ccccc2)C(=O)Oc2ccccc21|24|323.4360000000001|4.013700000000004|29.540000000000003|3|0|0.3809523809523809|7|3|2|24|2|0.5693343566142861|0.4569757585279448|2.966263634106701|-0.1023235958956957|1|0|False|1|1
45303|diethyl-[11-(2-oxo-3-phenyl-1-benzofuran-3-yl)undecyl]azanium;chloride|CC[NH+](CC)CCCCCCCCCCCC1(c2ccccc2)C(=O)Oc2ccccc21|32|436.66|5.717400000000006|30.74|2|1|0.5517241379310345|15|3|2|32|2|0.2199406838659405|0.3623307665422492|3.756808237632912|0.3095257876263532|0|0|False|1|1
45304|3-[11-(diethylamino)undecyl]-3-phenyl-1-benzofuran-2-one|CCN(CC)CCCCCCCCCCCC1(c2ccccc2)C(=O)Oc2ccccc21|32|435.652|7.134500000000008|29.540000000000003|3|0|0.5517241379310345|15|3|2|32|2|0.1691709502131652|0.3640854549648678|3.028037518029936|-0.0476055195210843|0|0|False|1|1
45305|dimethyl-[2-(2-oxo-3-phenyl-1-benzofuran-3-yl)ethyl]azanium;chloride|C[NH+](C)CCC1(c2ccccc2)C(=O)Oc2ccccc21|21|282.363|1.4263|30.74|2|1|0.2777777777777778|4|3|2|21|2|0.6791119269800213|0.4058582926261814|3.767662845197681|0.3936777875881571|1|0|False|1|1
45306|3-[2-(dimethylamino)ethyl]-3-phenyl-1-benzofuran-2-one|CN(C)CCC1(c2ccccc2)C(=O)Oc2ccccc21|21|281.355|2.843400000000001|29.540000000000003|3|0|0.2777777777777778|4|3|2|21|2|0.6373220853839028|0.4212301696832329|2.939468999043836|0.1336860180167285|1|0|False|1|1
45308|3-(2-morpholin-4-ylethyl)-3-phenyl-1-benzofuran-2-one|O=C1Oc2ccccc2C1(CCN1CCOCC1)c1ccccc1|24|323.39199999999994|2.6140000000000008|38.77|4|0|0.35|4|4|2|24|2|0.6403544000937488|0.5459551988066057|2.918191562883376|-0.3273683106016208|1|0|False|1|1
45310|3-(3-morpholin-4-ylpropyl)-3-phenyl-1-benzofuran-2-one|O=C1Oc2ccccc2C1(CCCN1CCOCC1)c1ccccc1|25|337.419|3.004100000000001|38.77|4|0|0.3809523809523809|5|4|2|25|2|0.6209860720856437|0.5693831310504187|2.935176968218663|-0.350723508007796|1|0|False|1|1
45312|3-phenyl-3-(2-piperidin-1-ylethyl)-1-benzofuran-2-one|O=C1Oc2ccccc2C1(CCN1CCCCC1)c1ccccc1|24|321.4199999999999|3.767700000000003|29.54|3|0|0.3809523809523809|4|4|2|24|2|0.6340630284626012|0.4418650608911768|2.854329591052389|-0.1186749001749166|1|0|False|1|1
45313|N-[10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|CCNc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2|30|412.4860000000002|3.294800000000002|85.89000000000001|6|2|0.391304347826087|6|3|2|30|2|0.7572931133901682|0.8107183950759667|3.056835305696474|0.5091126724543166|1|0|False|1|1
45314|N-[1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|CNc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2|29|398.4590000000002|2.904700000000001|85.89000000000001|6|2|0.3636363636363636|5|3|2|29|2|0.8055589445398164|0.7944861751307699|3.069205300132893|0.6694340813136449|1|0|False|1|1
45315|7-amino-10-(ethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one|CCNc1ccc2c(cc1=O)C(N)CCc1cc(OC)c(OC)c(OC)c1-2|27|370.4490000000001|3.1174000000000017|82.81000000000002|6|2|0.3809523809523809|5|3|2|27|2|0.8414502460496406|0.7809152868511945|3.0943994942958417|0.7710154320315183|1|0|False|1|1
45316|7-amino-1,2,3-trimethoxy-10-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one|CNc1ccc2c(cc1=O)C(N)CCc1cc(OC)c(OC)c(OC)c1-2|26|356.4220000000001|2.7273000000000005|82.81000000000002|6|2|0.35|4|3|2|26|2|0.8764553994644908|0.7503239984948656|3.1176787142291724|0.9599086480506616|1|0|False|1|1
45322|2-(4-amino-2-methylbenzoyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(N)cc1C|18|251.35|0.6587200000000005|56.760000000000005|3|2|0.5|6|1|1|18|0|0.5766369672414622|0.4083934117813053|3.400710559429905|-0.4688463480145445|1|0|False|1|1
45326|[4-(2-methylphenoxy)-2-[2-(2-methylphenoxy)ethyl]butyl]azanium;chloride|Cc1ccccc1OCCC(C[NH3+])CCOc1ccccc1C|23|314.449|3.399540000000002|46.10000000000001|2|1|0.4|9|2|2|23|0|0.7708485470063813|0.4226571353732705|2.478634877868938|-0.2041372038072|1|0|False|1|1
45327|4-(2-methylphenoxy)-2-[2-(2-methylphenoxy)ethyl]butan-1-amine|Cc1ccccc1OCCC(CN)CCOc1ccccc1C|23|313.441|4.116340000000003|44.48|3|1|0.4|9|2|2|23|0|0.7572467375077997|0.5140159657665729|2.059702710036772|-0.1118525677463522|1|0|False|1|1
45328|2-[(4-bromophenyl)-phenylmethoxy]ethyl-pyrrolidin-1-ylazanium;chloride|Brc1ccc(C(OCC[NH2+]N2CCCC2)c2ccccc2)cc1|23|376.318|3.129300000000001|29.08|2|1|0.3684210526315789|7|3|2|23|2|0.5943808808153628|0.4630641146672071|3.443795785069663|-0.4915368526624|1|0|False|1|1
45329|N-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]pyrrolidin-1-amine|Brc1ccc(C(OCCNN2CCCC2)c2ccccc2)cc1|23|375.31000000000006|4.155500000000003|24.5|3|1|0.3684210526315789|7|3|2|23|2|0.7360386562594132|0.5474922706115496|2.760278364255184|-0.7011412379383128|1|0|False|1|1
45330|2-[(4-bromophenyl)-(4-methylphenyl)methoxy]ethyl-dimethylazanium;chloride|Cc1ccc(C(OCC[NH+](C)C)c2ccc(Br)cc2)cc1|21|349.29200000000003|3.008020000000002|13.670000000000002|1|1|0.3333333333333333|6|2|2|21|2|0.8465510241714003|0.3202804651095193|3.35404291038673|-0.3973275086432333|1|0|False|1|1
45331|2-[(4-bromophenyl)-(4-methylphenyl)methoxy]-N,N-dimethylethanamine|Cc1ccc(C(OCCN(C)C)c2ccc(Br)cc2)cc1|21|348.284|4.425120000000003|12.47|2|0|0.3333333333333333|6|2|2|21|2|0.7660162114571808|0.3167555224389032|2.445045257192467|-0.781178969389614|1|0|False|1|1
45332|2-chloroethyl-bis[2-(2-methoxyphenoxy)ethyl]azanium;chloride|COc1ccccc1OCC[NH+](CCCl)CCOc1ccccc1OC|26|380.89200000000005|2.2852999999999994|41.36|4|1|0.4|12|2|2|26|0|0.5735409542868638|0.5307327148034767|2.9892245663867367|-0.1746013143065192|1|0|False|1|1
45333|N-(2-chloroethyl)-2-(2-methoxyphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]ethanamine|COc1ccccc1OCCN(CCCl)CCOc1ccccc1OC|26|379.88400000000007|3.7024000000000026|40.16|5|0|0.4|12|2|2|26|0|0.525724270952954|0.4626212296948148|2.008475643309815|-0.5148098275360962|1|0|False|1|1
45334|2-chloroethyl-bis[2-(4-methylphenoxy)ethyl]azanium;chloride|Cc1ccc(OCC[NH+](CCCl)CCOc2ccc(C)cc2)cc1|24|348.894|2.884940000000001|22.9|2|1|0.4|10|2|2|24|0|0.6671309073072813|0.3281245792638269|3.0115210983043994|-0.3823176919755333|1|0|False|1|1
45335|N-(2-chloroethyl)-2-(4-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]ethanamine|Cc1ccc(OCCN(CCCl)CCOc2ccc(C)cc2)cc1|24|347.886|4.302040000000003|21.700000000000003|3|0|0.4|10|2|2|24|0|0.5979329381684343|0.3350786347504491|1.9454896601773088|-0.7508769146409082|1|0|False|1|1
45336|2-[(3-chlorophenyl)-phenylmethoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccccc1)c1cccc(Cl)c1|20|290.814|2.5905000000000014|13.670000000000002|1|1|0.2941176470588235|6|2|2|20|2|0.8632963779579333|0.3007247743504584|3.3301540889828605|-0.5672208878061451|1|0|False|1|1
45337|2-[(3-chlorophenyl)-phenylmethoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccccc1)c1cccc(Cl)c1|20|289.80600000000004|4.007600000000004|12.47|2|0|0.2941176470588235|6|2|2|20|2|0.7966327729036254|0.2982861100854244|2.389261781290553|-0.970264921589845|1|0|False|1|1
45338|2-chloroethyl-ethyl-[2-(2-propan-2-ylphenoxy)ethyl]azanium;chloride|CC[NH+](CCCl)CCOc1ccccc1C(C)C|18|270.824|2.3324|13.670000000000002|1|1|0.6|8|1|1|18|2|0.7161565615109121|0.2004399902405562|3.8587301892189663|-0.4362367748426999|1|0|False|1|1
45339|N-(2-chloroethyl)-N-ethyl-2-(2-propan-2-ylphenoxy)ethanamine|CCN(CCCl)CCOc1ccccc1C(C)C|18|269.81600000000003|3.749500000000003|12.47|2|0|0.6|8|1|1|18|0|0.6667009440032458|0.1992639701657091|2.088402502914992|-1.0657461916267554|1|0|False|1|1
45340|2-chloroethyl-ethyl-[2-(3-ethylphenoxy)ethyl]azanium;chloride|CCc1cccc(OCC[NH+](CC)CCCl)c1|17|256.7969999999999|1.7714|13.670000000000002|1|1|0.5714285714285714|8|1|1|17|2|0.7003223384353888|0.1957436032017356|3.851678306606069|-0.6502731943547528|1|0|False|1|1
45341|N-(2-chloroethyl)-N-ethyl-2-(3-ethylphenoxy)ethanamine|CCc1cccc(OCCN(CC)CCCl)c1|17|255.789|3.188500000000002|12.47|2|0|0.5714285714285714|8|1|1|17|0|0.6618323777556361|0.1957231220172535|2.0249540818405567|-1.3168125768319878|1|0|False|1|1
45342|2-chloroethyl-ethyl-[2-(2-methoxyphenoxy)ethyl]azanium;chloride|CC[NH+](CCCl)CCOc1ccccc1OC|17|258.769|1.2175999999999996|22.9|2|1|0.5384615384615384|8|1|1|17|2|0.7088993303615075|0.2598365740239091|3.747468691221454|-0.2774344030302647|1|0|False|1|1
45343|N-(2-chloroethyl)-N-ethyl-2-(2-methoxyphenoxy)ethanamine|CCN(CCCl)CCOc1ccccc1OC|17|257.761|2.6347000000000005|21.700000000000003|3|0|0.5384615384615384|8|1|1|17|0|0.6685960577506794|0.2696938471540301|1.9207444664559408|-0.9439737855074998|1|0|False|1|1
45344|2-chloroethyl-ethyl-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]azanium;chloride|C=CCc1ccc(OCC[NH+](CC)CCCl)c(OC)c1|20|298.83399999999995|1.9461|22.9|2|1|0.5|10|1|1|20|2|0.5269459858269968|0.2183542178204597|3.9143185915855216|0.1241704374556749|1|0|False|1|1
45345|N-(2-chloroethyl)-N-ethyl-2-(2-methoxy-4-prop-2-enylphenoxy)ethanamine|C=CCc1ccc(OCCN(CC)CCCl)c(OC)c1|20|297.826|3.363200000000002|21.700000000000003|3|0|0.5|10|1|1|20|0|0.4881382823754712|0.224829423887975|2.2890105756112185|-0.4423880376499752|1|0|False|1|1
45346|2-chloroethyl-ethyl-[2-[2-(2-methylphenoxy)ethoxy]ethyl]azanium;chloride|CC[NH+](CCCl)CCOCCOc1ccccc1C|19|286.82300000000004|1.5340200000000004|22.9|2|1|0.6|10|1|1|19|2|0.5207538185180457|0.2139955020738043|3.7711109888028496|-0.7495130431094998|1|0|False|1|1
45347|N-(2-chloroethyl)-N-ethyl-2-[2-(2-methylphenoxy)ethoxy]ethanamine|CCN(CCCl)CCOCCOc1ccccc1C|19|285.815|2.9511200000000013|21.700000000000003|3|0|0.6|10|1|1|19|0|0.4872827666036955|0.2213409999707826|2.116597661473236|-1.3484212860496578|1|0|False|1|1
45348|2-chloroethyl-ethyl-[2-(4-methylphenoxy)ethyl]azanium;chloride|CC[NH+](CCCl)CCOc1ccc(C)cc1|16|242.77|1.5174199999999995|13.670000000000002|1|1|0.5384615384615384|7|1|1|16|2|0.716220823265399|0.1984955123328202|3.8230207770369216|-0.5845234554348625|1|0|False|1|1
45349|N-(2-chloroethyl)-N-ethyl-2-(4-methylphenoxy)ethanamine|CCN(CCCl)CCOc1ccc(C)cc1|16|241.762|2.934520000000001|12.47|2|0|0.5384615384615384|7|1|1|16|0|0.6809890306692141|0.1990397693654239|1.9023023215021784|-1.2927215493169248|1|0|False|1|1
45350|2-chloroethyl-ethyl-(2-naphthalen-1-yloxyethyl)azanium;chloride|CC[NH+](CCCl)CCOc1cccc2ccccc12|19|278.80300000000005|2.3622|13.670000000000002|1|1|0.375|7|2|2|19|2|0.7679397521479101|0.2954440012465832|3.613523762695624|-0.396592077066042|1|0|False|1|1
45351|N-(2-chloroethyl)-N-ethyl-2-naphthalen-1-yloxyethanamine|CCN(CCCl)CCOc1cccc2ccccc12|19|277.795|3.7793000000000014|12.47|2|0|0.375|7|2|2|19|0|0.7143617610899393|0.2936298841428126|1.966243069398644|-0.9929694192825156|1|0|False|1|1
45352|2-chloroethyl-ethyl-(2-naphthalen-2-yloxyethyl)azanium;chloride|CC[NH+](CCCl)CCOc1ccc2ccccc2c1|19|278.80300000000005|2.3622|13.670000000000002|1|1|0.375|7|2|2|19|2|0.7679397521479101|0.2954440012465832|3.6054501962620575|-0.4027561899304894|1|0|False|1|1
45353|N-(2-chloroethyl)-N-ethyl-2-naphthalen-2-yloxyethanamine|CCN(CCCl)CCOc1ccc2ccccc2c1|19|277.795|3.7793000000000014|12.47|2|0|0.375|7|2|2|19|0|0.7143617610899393|0.2936298841428126|1.9581695029650767|-0.9991335321469628|1|0|False|1|1
45354|2-chloroethyl-ethyl-[2-(2-pentylphenoxy)ethyl]azanium;chloride|CCCCCc1ccccc1OCC[NH+](CC)CCCl|20|298.878|2.9417000000000018|13.670000000000002|1|1|0.6470588235294118|11|1|1|20|2|0.4897707175721006|0.1599645229869648|3.671724129468691|-0.160974567949895|1|0|False|1|1
45355|N-(2-chloroethyl)-N-ethyl-2-(2-pentylphenoxy)ethanamine|CCCCCc1ccccc1OCCN(CC)CCCl|20|297.87|4.358800000000004|12.47|2|0|0.6470588235294118|11|1|1|20|0|0.4443897239246696|0.1582528242372249|2.067617819682935|-0.7275330430555449|1|0|False|1|1
45356|2-chloroethyl-[2-(3,4-dimethylphenoxy)ethyl]-ethylazanium;chloride|CC[NH+](CCCl)CCOc1ccc(C)c(C)c1|17|256.797|1.82584|13.670000000000002|1|1|0.5714285714285714|7|1|1|17|2|0.7352381125021731|0.2026447869618427|3.884710405624072|-0.6884562510458705|1|0|False|1|1
45357|N-(2-chloroethyl)-2-(3,4-dimethylphenoxy)-N-ethylethanamine|CCN(CCCl)CCOc1ccc(C)c(C)c1|17|255.789|3.2429400000000017|12.47|2|0|0.5714285714285714|7|1|1|17|0|0.6938836601062761|0.2025025719942582|2.027988022102422|-1.354995633523106|1|0|False|1|1
45358|2-chloroethyl-[2-(2-methylphenyl)sulfanylethyl]azanium;chloride|Cc1ccccc1SCC[NH2+]CCCl|14|230.784|1.88932|16.61|1|1|0.4545454545454545|6|1|1|14|0|0.4487375018922455|0.2061570707437074|3.547865970307523|-1.1503923549701285|1|0|False|1|1
45359|N-(2-chloroethyl)-2-(2-methylphenyl)sulfanylethanamine|Cc1ccccc1SCCNCCCl|14|229.77599999999995|2.9155200000000008|12.03|2|1|0.4545454545454545|6|1|1|14|0|0.4574926728984758|0.2328535273424244|2.1930890472306004|-1.3438679398854858|1|0|False|1|1
45360|2-(2-chlorophenyl)sulfanyl-N,N-diethylethanamine|CCN(CC)CCSc1ccccc1Cl|15|243.80300000000005|3.773900000000003|3.24|2|0|0.5|6|1|1|15|0|0.7000827406599097|0.2954258536054164|2.025096855067652|-1.9340942696397927|1|0|False|1|1
45361|2-[(4-cyclohexylphenyl)-phenylmethoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccccc1)c1ccc(C2CCCCC2)cc1|25|338.5150000000002|3.984800000000004|13.670000000000002|1|1|0.4782608695652174|7|3|2|25|2|0.8059318227600771|0.3181015138269005|3.254400250194|-0.1167016545631359|1|0|False|1|1
45362|2-[(4-cyclohexylphenyl)-phenylmethoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccccc1)c1ccc(C2CCCCC2)cc1|25|337.5070000000002|5.401900000000006|12.47|2|0|0.4782608695652174|7|3|2|25|2|0.6703357671562372|0.3129909036521713|2.5197309140506885|-0.4391368815900959|0|0|False|1|1
45363|2-[(3-chlorophenyl)-(4-chlorophenyl)methoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccc(Cl)cc1)c1cccc(Cl)c1|21|325.259|3.2439000000000027|13.670000000000002|1|1|0.2941176470588235|6|2|2|21|2|0.8607594646799481|0.3133412267548572|3.377356078574474|-0.659936908566519|1|0|False|1|1
45364|2-[(3-chlorophenyl)-(4-chlorophenyl)methoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccc(Cl)cc1)c1cccc(Cl)c1|21|324.251|4.661000000000004|12.47|2|0|0.2941176470588235|6|2|2|21|2|0.766070911480953|0.3094249449119396|2.468358425380212|-1.0437883693129004|1|0|False|1|1
45365|2-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccc(Cl)cc1)c1ccccc1Cl|21|325.259|3.2439000000000027|13.670000000000002|1|1|0.2941176470588235|6|2|2|21|2|0.8607594646799481|0.3133412267548572|3.3900100551064174|-0.6011157830449668|1|0|False|1|1
45366|2-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccc(Cl)cc1)c1ccccc1Cl|21|324.251|4.661000000000004|12.47|2|0|0.2941176470588235|6|2|2|21|2|0.766070911480953|0.3094249449119396|2.481012401912153|-0.9849672437913476|1|0|False|1|1
45367|2-(3,4-diethoxy-5-methoxyphenyl)ethanamine|CCOc1cc(CCN)cc(OC)c1OCC|17|239.315|1.9938|53.71000000000001|4|1|0.5384615384615384|7|1|1|17|0|0.7903123315809347|0.4680522165409818|1.9336132266850736|0.0467719400132294|1|0|False|1|1
45368|N,N-diethyl-2-(2-methylphenyl)sulfanylethanamine|CCN(CC)CCSc1ccccc1C|15|223.385|3.4289200000000024|3.24|2|0|0.5384615384615384|6|1|1|15|0|0.679776000538662|0.2888608988971848|1.992258393529191|-1.74154943703266|1|0|False|1|1
45369|diethyl-[2-(4-methylphenyl)sulfanylethyl]azanium;chloride|CC[NH+](CC)CCSc1ccc(C)cc1|15|224.393|2.01182|4.44|1|1|0.5384615384615384|6|1|1|15|0|0.7243634020919556|0.2837117898352282|3.4338704814412786|-0.9472013826263932|1|0|False|1|1
45370|N,N-diethyl-2-(4-methylphenyl)sulfanylethanamine|CCN(CC)CCSc1ccc(C)cc1|15|223.385|3.4289200000000024|3.24|2|0|0.5384615384615384|6|1|1|15|0|0.679776000538662|0.2888608988971848|1.914670481441279|-1.7034288442217267|1|0|False|1|1
45371|2-[bis(9H-fluoren-9-yl)methoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21|33|432.58700000000016|5.141100000000006|13.670000000000002|1|1|0.2258064516129032|6|6|4|33|0|0.445354138327856|0.3335352313502645|3.1023465275795825|0.0795205245322151|0|0|False|1|1
45372|2-[bis(9H-fluoren-9-yl)methoxy]-N,N-dimethylethanamine|CN(C)CCOC(C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21|33|431.5790000000002|6.558200000000007|12.47|2|0|0.2258064516129032|6|6|4|33|0|0.3428149921953971|0.326066172384289|2.549451047801629|-0.1647485868518454|0|0|False|1|1
45373|dimethyl-[2-[(2-methylphenyl)-(3-methylphenyl)methoxy]ethyl]azanium;chloride|Cc1cccc(C(OCC[NH+](C)C)c2ccccc2C)c1|21|284.42300000000006|2.5539400000000008|13.670000000000002|1|1|0.3684210526315789|6|2|2|21|2|0.8605045314542542|0.2986859900496154|3.425960772185947|-0.5214138988493|1|0|False|1|1
45374|N,N-dimethyl-2-[(2-methylphenyl)-(3-methylphenyl)methoxy]ethanamine|Cc1cccc(C(OCCN(C)C)c2ccccc2C)c1|21|283.415|3.971040000000003|12.47|2|0|0.3684210526315789|6|2|2|21|2|0.7950828368652751|0.2963524150353183|2.516963118991685|-0.9052653595956808|1|0|False|1|1
45375|dimethyl-[2-[(2-methylphenyl)-(4-methylphenyl)methoxy]ethyl]azanium;chloride|Cc1ccc(C(OCC[NH+](C)C)c2ccccc2C)cc1|21|284.423|2.5539400000000008|13.670000000000002|1|1|0.3684210526315789|6|2|2|21|2|0.8605045314542542|0.2986859900496154|3.352064553150746|-0.4490513649264428|1|0|False|1|1
45376|N,N-dimethyl-2-[(2-methylphenyl)-(4-methylphenyl)methoxy]ethanamine|Cc1ccc(C(OCCN(C)C)c2ccccc2C)cc1|21|283.415|3.971040000000003|12.47|2|0|0.3684210526315789|6|2|2|21|2|0.7950828368652751|0.2963524150353183|2.443066899956482|-0.8329028256728237|1|0|False|1|1
45377|dimethyl-[2-[phenyl-(2,4,6-trimethylphenyl)methoxy]ethyl]azanium;chloride|Cc1cc(C)c(C(OCC[NH+](C)C)c2ccccc2)c(C)c1|22|298.45000000000005|2.8623600000000016|13.670000000000002|1|1|0.4|6|2|2|22|2|0.8656034552196126|0.304139224089353|3.4969583322675275|-0.1098048579270409|1|0|False|1|1
45378|N,N-dimethyl-2-[phenyl-(2,4,6-trimethylphenyl)methoxy]ethanamine|Cc1cc(C)c(C(OCCN(C)C)c2ccccc2)c(C)c1|22|297.44200000000006|4.279460000000004|12.47|2|0|0.4|6|2|2|22|2|0.7888472236484199|0.3010496865867264|2.617763880817339|-0.4762085250031319|1|0|False|1|1
45379|dimethyl-[2-[naphthalen-1-yl(phenyl)methoxy]ethyl]azanium;chloride|C[NH+](C)CCOC(c1ccccc1)c1cccc2ccccc12|23|306.42900000000003|3.090300000000002|13.670000000000002|1|1|0.238095238095238|6|3|3|23|2|0.7386986267785327|0.3377930026734682|3.2144557026762|-0.2607853046143739|1|0|False|1|1
45380|N,N-dimethyl-2-[naphthalen-1-yl(phenyl)methoxy]ethanamine|CN(C)CCOC(c1ccccc1)c1cccc2ccccc12|23|305.42100000000005|4.507400000000004|12.47|2|0|0.238095238095238|6|3|3|23|2|0.6642698207012331|0.333861837656549|2.413995082699161|-0.6112583774697652|1|0|False|1|1
45381|dimethyl-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]azanium;chloride|C[NH+](C)CCOC(c1ccccc1)c1cccs1|18|262.398|1.9986000000000004|13.670000000000002|2|1|0.3333333333333333|6|2|2|18|2|0.8404581753528393|0.3469530725578654|3.639696603420148|-0.8358648653229943|1|0|False|1|1
45382|N,N-dimethyl-2-[phenyl(thiophen-2-yl)methoxy]ethanamine|CN(C)CCOC(c1ccccc1)c1cccs1|18|261.39|3.415700000000002|12.47|3|0|0.3333333333333333|6|2|2|18|2|0.7897997525250705|0.3538756200947926|2.608333881526658|-1.2836915695271054|1|0|False|1|1
45383|dimethyl-[2-[phenyl-(4-propylphenyl)methoxy]ethyl]azanium;chloride|CCCc1ccc(C(OCC[NH+](C)C)c2ccccc2)cc1|22|298.45|2.8896000000000006|13.670000000000002|1|1|0.4|8|2|2|22|2|0.7909876215846965|0.2935140984945774|3.232793461073149|-0.1567899257265591|1|0|False|1|1
45384|N,N-dimethyl-2-[phenyl-(4-propylphenyl)methoxy]ethanamine|CCCc1ccc(C(OCCN(C)C)c2ccccc2)cc1|22|297.44199999999995|4.306700000000004|12.47|2|0|0.4|8|2|2|22|2|0.7197888413085333|0.2904770181076223|2.381509944589631|-0.52319359280265|1|0|False|1|1
45385|2-benzhydryloxyethyl(propan-2-yl)azanium;chloride|CC(C)[NH2+]CCOC(c1ccccc1)c1ccccc1|20|270.396|2.764400000000001|25.84|1|1|0.3333333333333333|7|2|2|20|0|0.7692122409739343|0.3375888599417169|2.7458046548078823|-0.2239313558808199|1|0|False|1|1
45386|N-(2-benzhydryloxyethyl)propan-2-amine|CC(C)NCCOC(c1ccccc1)c1ccccc1|20|269.38800000000003|3.790600000000003|21.26|2|1|0.3333333333333333|7|2|2|20|0|0.7721406462932358|0.3895184172574556|1.883836219794622|-0.4776595035906399|1|0|False|1|1
45387|2-benzhydryloxyethyl(morpholin-4-yl)azanium;chloride|c1ccc(C(OCC[NH2+]N2CCOCC2)c2ccccc2)cc1|23|313.42099999999994|1.6032000000000002|38.31|3|1|0.3684210526315789|7|3|2|23|0|0.6232565922821679|0.5621273622508971|2.9568595054153057|-0.5045592088457436|1|0|False|1|1
45388|N-(2-benzhydryloxyethyl)morpholin-4-amine|c1ccc(C(OCCNN2CCOCC2)c2ccccc2)cc1|23|312.41299999999995|2.6294000000000004|33.730000000000004|4|1|0.3684210526315789|7|3|2|23|0|0.7970394879227267|0.6410189552946662|2.2944374318367107|-0.7442071191073087|1|0|False|1|1
45391|2-[(4-iodophenyl)-phenylmethoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccccc1)c1ccc(I)cc1|20|382.265|2.5417000000000014|13.670000000000002|1|1|0.2941176470588235|6|2|2|20|2|0.7586949128935162|0.3284026186614153|3.452908744853305|-0.557619509710345|1|0|False|1|1
45392|2-[(4-iodophenyl)-phenylmethoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccccc1)c1ccc(I)cc1|20|381.257|3.9588000000000014|12.47|2|0|0.2941176470588235|6|2|2|20|2|0.7028485052138884|0.3259684093686991|2.512016437161|-0.9606635434940451|1|0|False|1|1
45393|dimethyl-[2-[phenyl-(4-propan-2-ylphenyl)methoxy]ethyl]azanium;chloride|CC(C)c1ccc(C(OCC[NH+](C)C)c2ccccc2)cc1|22|298.45|3.060500000000001|13.670000000000002|1|1|0.4|7|2|2|22|2|0.8292410528716653|0.3039820366983369|3.2683728300912263|-0.2037272294605272|1|0|False|1|1
45394|N,N-dimethyl-2-[phenyl-(4-propan-2-ylphenyl)methoxy]ethanamine|CC(C)c1ccc(C(OCCN(C)C)c2ccccc2)cc1|22|297.44199999999995|4.477600000000004|12.47|2|0|0.4|7|2|2|22|2|0.7469795529545076|0.3004964913675328|2.4033589343095905|-0.5701308965366182|1|0|False|1|1
45395|2-[(4-methylphenyl)-phenylmethoxy]ethyl-morpholin-4-ylazanium;chloride|Cc1ccc(C(OCC[NH2+]N2CCOCC2)c2ccccc2)cc1|24|327.448|1.9116200000000003|38.31|3|1|0.4|7|3|2|24|2|0.6235780343166054|0.5733489423949422|3.4060266658086187|-0.6602514256390375|1|0|False|1|1
45396|N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]morpholin-4-amine|Cc1ccc(C(OCCNN2CCOCC2)c2ccccc2)cc1|24|326.44|2.937820000000001|33.730000000000004|4|1|0.4|7|3|2|24|2|0.7933882575641658|0.6521627731140824|2.7622643689505484|-0.8899140063063711|1|0|False|1|1
45397|N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperidin-1-ium-1-amine;chloride|Cc1ccc(C(OCCN[NH+]2CCCCC2)c2ccccc2)cc1|24|325.476|2.6744200000000005|25.7|2|2|0.4285714285714285|7|3|2|24|2|0.7655409617388645|0.4336988183891487|3.6383007719841327|-0.4527982690030416|1|0|False|1|1
45398|N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperidin-1-amine|Cc1ccc(C(OCCNN2CCCCC2)c2ccccc2)cc1|24|324.468|4.091520000000004|24.5|3|1|0.4285714285714285|7|3|2|24|2|0.7764029689439748|0.522635937216711|2.696401530380665|-0.6828159189303332|1|0|False|1|1
45399|N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]pyrrolidin-1-ium-1-amine;chloride|Cc1ccc(C(OCCN[NH+]2CCCC2)c2ccccc2)cc1|23|311.449|2.28432|25.7|2|2|0.4|7|3|2|23|2|0.767329672969428|0.4255555388617578|3.67474963122351|-0.4573577815249564|1|0|False|1|1
45400|N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]pyrrolidin-1-amine|Cc1ccc(C(OCCNN2CCCC2)c2ccccc2)cc1|23|310.441|3.7014200000000015|24.5|3|1|0.4|7|3|2|23|2|0.7892371241548207|0.5145500212784003|2.691296011314007|-0.6973761988403911|1|0|False|1|1
45402|2-piperidin-1-yl-2-thiophen-2-ylethanamine|NCC(c1cccs1)N1CCCCC1|14|210.34599999999992|2.2338000000000005|29.26|3|1|0.6363636363636364|3|2|1|14|2|0.8287155750946216|0.3100320879384303|2.58793187424752|-1.9905689503299075|1|0|False|1|1
45403|bis[2-(2-methylphenoxy)ethyl]azanium;chloride|Cc1ccccc1OCC[NH2+]CCOc1ccccc1C|21|286.395|2.32464|35.07|2|1|0.3333333333333333|8|2|2|21|0|0.7559273368666953|0.4261325872447812|2.736627731403166|-0.4304815907114096|1|0|False|1|1
45404|2-(2-methylphenoxy)-N-[2-(2-methylphenoxy)ethyl]ethanamine|Cc1ccccc1OCCNCCOc1ccccc1C|21|285.387|3.3508400000000016|30.49|3|1|0.3333333333333333|8|2|2|21|0|0.7545077932917945|0.5087045215278855|1.739389143761299|-0.5304092730666953|1|0|False|1|1
45405|2,2,2-triphenylethylazanium;chloride|[NH3+]CC(c1ccccc1)(c1ccccc1)c1ccccc1|21|274.387|3.262900000000002|27.64|0|1|0.1|4|3|3|21|0|0.7072872487861719|0.3317223933973136|2.114248242930556|-0.1263932380064809|1|0|False|1|1
45406|2,2,2-triphenylethanamine|NCC(c1ccccc1)(c1ccccc1)c1ccccc1|21|273.379|3.979700000000003|26.02|1|1|0.1|4|3|3|21|0|0.7148908773134651|0.3640116335208688|1.7802388136501577|-0.1184706573989333|1|0|False|1|1
45409|2-[(2-amino-2-phenylethyl)disulfanyl]-1-phenylethanamine|NC(CSSCC(N)c1ccccc1)c1ccccc1|20|304.48400000000004|3.767800000000002|52.04|4|2|0.25|7|2|2|20|4|0.6037673583990888|0.7242578235112495|3.0283314318998293|-0.03960956859518|1|0|False|1|1
45415|2-(1-ethylaziridin-1-ium-1-yl)ethanol;2,4,6-trinitrobenzenesulfonate|O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1|19|292.161|0.3152999999999999|186.62|9|0|0.0|4|1|1|19|0|0.426940700170891|0.2058062084480011|2.9591220204475945|-0.879090065555|0|0|False|1|1
45416|diethyl-[2-[2-(9H-fluoren-9-yl)acetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)CC1c2ccccc2-c2ccccc21|24|324.4440000000001|2.656900000000001|30.74|2|1|0.3809523809523809|7|3|2|24|0|0.7939380568029684|0.4458352501284784|3.1178154126856708|-0.0389625469095833|1|0|False|1|1
45420|2-(2-amino-9H-fluorene-9-carbonyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)C1c2ccccc2-c2ccc(N)cc21|24|325.4320000000001|1.8490000000000009|56.760000000000005|3|2|0.35|6|3|2|24|2|0.6294176909624135|0.6396801865716822|3.765677730112996|-0.2200733896057166|1|0|False|1|1
45422|dibutyl-[3-(9H-fluorene-9-carbonyloxy)propyl]azanium;chloride|CCCC[NH+](CCCC)CCCOC(=O)C1c2ccccc2-c2ccccc21|28|380.552|4.217300000000003|30.74|2|1|0.48|11|3|2|28|0|0.4673969787727302|0.352006473784017|3.2433203651754834|-0.1415339439409821|1|0|False|1|1
45424|diethyl-[1-(9H-fluorene-9-carbonyloxy)propan-2-yl]azanium;chloride|CC[NH+](CC)C(C)COC(=O)C1c2ccccc2-c2ccccc21|24|324.4440000000001|2.6553000000000013|30.74|2|1|0.3809523809523809|6|3|2|24|2|0.8283206423587832|0.4467551032360625|3.575490626040599|-0.184260034501832|1|0|False|1|1
45426|N'-[(4-chlorophenyl)-phenylmethyl]-N-prop-1-enylethane-1,2-diamine|CC=CNCCNC(c1ccccc1)c1ccc(Cl)cc1|21|300.8330000000001|4.1422000000000025|24.06|2|2|0.2222222222222222|7|2|2|21|2|0.750954494248433|0.4196197352802276|2.714874055790368|-0.6628078164352998|1|0|False|1|1
45432|1-(2-chloroethyl)-2-ethylaziridin-1-ium;2,4,6-trinitrobenzenesulfonate|O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1|19|292.161|0.3152999999999999|186.62|9|0|0.0|4|1|1|19|0|0.426940700170891|0.2058062084480011|2.9591220204475945|-0.879090065555|0|0|False|1|1
45434|5-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene|Cc1ccc2ccc3[nH]c4c5ccccc5ccc4c3c2c1|22|281.35800000000006|5.935920000000004|15.79|0|1|0.0476190476190476|0|5|5|22|0|0.3615543855161543|0.1693912906434055|2.0791110494944487|0.0589063196082636|0|0|False|1|1
45437|tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaen-9-ol|OC1C=CC2=C(CCC=C2)Cc2ccccc21|17|224.303|3.478900000000002|20.23|1|1|0.25|0|3|1|17|2|0.7149890424020111|0.1647452483260442|3.5883351912214536|1.4322983919945231|1|0|False|1|1
45438|3-(9-chloro-5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2cc(Cl)ccc2CNc2ccccc21|22|315.848|4.355300000000003|18.51|3|1|0.3333333333333333|4|3|2|22|0|0.9043070704174327|0.4726806933737213|2.317866214329614|-0.8650628772233726|1|0|False|1|1
45439|2-(5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl)-N,N-diethylethanamine|CCN(CC)CCN1c2ccccc2CNc2ccccc21|22|295.43000000000006|4.092000000000003|18.51|3|1|0.3684210526315789|5|3|2|22|0|0.8959521188095095|0.4740995570867878|2.262405568725219|-0.7002534130523271|1|0|False|1|1
45440|3,9-dichloro-6-prop-2-enyl-5,7-dihydrobenzo[d][2]benzazepine|C=CCN1Cc2cc(Cl)ccc2-c2ccc(Cl)cc2C1|20|304.2200000000001|5.162000000000003|3.24|1|0|0.1764705882352941|2|3|2|20|0|0.6925003400309484|0.3160496528032351|2.2871570909379955|-0.597287583832905|0|0|False|1|1
45442|1,2,3,4,5-pentachloro-6-(3-methylbutoxy)benzene|CC(C)CCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|17|336.47300000000007|6.3785000000000025|9.23|1|0|0.4545454545454545|4|1|1|17|0|0.457797835743003|0.1644745570749911|2.416143854567828|-0.1495310044966764|0|0|False|1|1
45443|diethyl-[2-(2-methoxyphenyl)sulfanylethyl]azanium;chloride|CC[NH+](CC)CCSc1ccccc1OC|16|240.392|1.7119999999999995|13.670000000000002|2|1|0.5384615384615384|7|1|1|16|0|0.7292139583046577|0.2382689969973632|3.4223577061175625|-0.7602972350927873|1|0|False|1|1
45444|N,N-diethyl-2-(2-methoxyphenyl)sulfanylethanamine|CCN(CC)CCSc1ccccc1OC|16|239.384|3.129100000000002|12.47|3|0|0.5384615384615384|7|1|1|16|0|0.6783288458593302|0.2437846503472796|2.004437706117564|-1.4692604803384122|1|0|False|1|1
45447|1-phenanthren-3-yl-2-piperidin-1-ium-1-ylethanol;chloride|OC(C[NH+]1CCCCC1)c1ccc2ccc3ccccc3c2c1|23|306.4290000000001|3.095200000000001|24.67|1|2|0.3333333333333333|3|4|3|23|2|0.7141963993141753|0.3567045107785275|3.654735830318531|-0.0193589625872391|1|0|False|1|1
45448|1-phenanthren-3-yl-2-piperidin-1-ylethanol|OC(CN1CCCCC1)c1ccc2ccc3ccccc3c2c1|23|305.42100000000005|4.512300000000004|23.47|2|1|0.3333333333333333|3|4|3|23|2|0.7195628889590208|0.4189770032238149|2.3969899027167223|-0.5678024550308043|1|0|False|1|1
45455|2-[2-(2-naphthalen-2-ylethoxy)ethyl]naphthalene|c1ccc2cc(CCOCCc3ccc4ccccc4c3)ccc2c1|25|326.439|5.794800000000005|9.23|1|0|0.1666666666666666|6|4|4|25|0|0.4071789042557419|0.2328924541014909|1.794054122295762|-0.1643244160155839|0|0|False|1|1
45456|N,N-dimethyl-2-(4-nonylphenoxy)ethanamine|CCCCCCCCCc1ccc(OCCN(C)C)cc1|21|291.479|4.920100000000005|12.47|2|0|0.6842105263157895|12|1|1|21|0|0.5067789951241315|0.1565817924957993|1.746867466586016|-0.3873881283188238|1|0|False|1|1
45458|2-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]oxirane|c1cc(OCC2CO2)ccc1CC1CO1|15|206.241|1.4054999999999995|34.29|3|0|0.5|5|3|1|15|4|0.6829329385751959|0.2866838245965493|2.793679900830784|0.1778096259171933|1|0|False|1|1
45460|1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenoxy)benzene|Clc1cc(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl|22|480.2160000000002|9.3595|9.23|1|0|0.0|2|2|2|22|0|0.3075065232418436|0.2095239070281045|2.664429265095503|-0.1697737944206863|0|0|False|1|1
45461|dimethyl-[2-[phenyl-(4-phenylphenyl)methoxy]ethyl]azanium;chloride|C[NH+](C)CCOC(c1ccccc1)c1ccc(-c2ccccc2)cc1|25|332.46700000000004|3.6041000000000034|13.670000000000002|1|1|0.217391304347826|7|3|3|25|2|0.6977847222440383|0.3471952127688076|3.029825118476402|-0.1693698027931159|1|0|False|1|1
45462|N,N-dimethyl-2-[phenyl-(4-phenylphenyl)methoxy]ethanamine|CN(C)CCOC(c1ccccc1)c1ccc(-c2ccccc2)cc1|25|331.459|5.021200000000005|12.47|2|0|0.217391304347826|7|3|3|25|2|0.6024853843607207|0.3422192944012223|2.295155782333092|-0.4918050298200759|0|0|False|1|1
45464|2-isoquinolin-1-yl-1-(6-methoxyquinolin-4-yl)ethanol|COc1ccc2nccc(C(O)Cc3nccc4ccccc34)c2c1|25|330.38700000000006|4.067700000000003|55.24|4|1|0.1428571428571428|4|4|4|25|2|0.6127474265827705|0.703919986630371|2.6608706400780875|-0.1337459346757439|1|0|False|1|1
45478|(3S)-2,3-dimethyl-6-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline|CC1C(c2ccccc2)c2cc([N+](=O)[O-])ccc2CN1C|21|282.343|3.5606000000000027|46.38|3|0|0.2941176470588235|2|3|2|21|4|0.624706770186845|0.4168991775241674|3.039422724098769|-0.3067810417022334|1|0|False|1|1
45479|6-methoxy-2-methyl-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline|COc1ccc2c(c1)CCN(C)C2CCc1ccc([N+](=O)[O-])cc1|24|326.396|3.7652000000000014|55.61|4|0|0.3684210526315789|5|3|2|24|2|0.6198679488133152|0.6187681495471428|2.636391531017974|-0.0997754261450457|1|0|False|1|1
45480|6-methyl-5-[2-(4-nitrophenyl)ethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline|CN1CCc2cc3c(cc2C1CCc1ccc([N+](=O)[O-])cc1)OCO3|25|340.3790000000001|3.4853000000000023|64.84|5|0|0.3684210526315789|4|4|2|25|2|0.6296057753890457|0.6515865425517016|2.8491716147883093|0.203468362007912|1|0|False|1|1
45481|1-(3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one|CCCCCCCC(=O)N1CCc2ccccc2C1|19|259.39300000000003|3.931800000000004|20.31|1|0|0.5882352941176471|6|2|1|19|0|0.7087600792536035|0.1894823426489151|1.804741530937104|-0.8233838227255684|1|0|False|1|1
45482|1-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1cc(Cl)cc(Cl)c1OC)N(C)CC2|27|410.3410000000001|5.181000000000005|30.93|4|0|0.4285714285714285|6|3|2|27|2|0.6567362427977349|0.5787308166342113|2.888224725065072|0.2507585430492592|0|0|False|1|1
45483|1-[2-(2,3-dichlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1cccc(Cl)c1Cl)N(C)CC2|25|380.31500000000017|5.172400000000004|21.700000000000003|3|0|0.4|5|3|2|25|2|0.7142167414372285|0.4461479865368031|2.765799801601496|0.11794190485168|0|0|False|1|1
45484|1-[2-(2,6-dichlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1c(Cl)cccc1Cl)N(C)CC2|25|380.31500000000005|5.172400000000005|21.700000000000003|3|0|0.4|5|3|2|25|2|0.7142167414372285|0.4461479865368031|2.765083757645451|0.170162593725856|0|0|False|1|1
45485|5-[2-(3,4-dichlorophenyl)ethyl]-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride|C[NH+]1CCc2cc3c(cc2C1CCc1ccc(Cl)c(Cl)c1)OCO3|24|365.2800000000001|3.466800000000002|22.9|2|1|0.3684210526315789|3|4|2|24|4|0.9003691704048604|0.4004494311570393|3.992947852330955|0.0588483255388791|1|0|False|1|1
45486|5-[2-(3,4-dichlorophenyl)ethyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline|CN1CCc2cc3c(cc2C1CCc1ccc(Cl)c(Cl)c1)OCO3|24|364.2720000000001|4.883900000000004|21.700000000000003|3|0|0.3684210526315789|3|4|2|24|2|0.7746122455152566|0.407551241395454|2.848131861531451|0.3312655116826291|1|0|False|1|1
45488|6,7-dimethoxy-2-methyl-1-[1-(4-nitrophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C(C)Cc1ccc([N+](=O)[O-])cc1)N(C)CC2|27|370.4490000000001|4.019800000000004|64.83999999999999|5|0|0.4285714285714285|6|3|2|27|4|0.5675476692408269|0.6933162804871559|3.117813237603708|0.0312998943380148|1|0|False|1|1
45489|6,7-dimethoxy-2-methyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(Cc1ccc([N+](=O)[O-])cc1)[NH+](C)CC2|25|343.4030000000001|1.9666|66.03999999999999|4|1|0.3684210526315789|5|3|2|25|4|0.6657795876922659|0.7608018521000429|3.793827039414856|-0.16436465721626|1|0|False|1|1
45490|6,7-dimethoxy-2-methyl-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(Cc1ccc([N+](=O)[O-])cc1)N(C)CC2|25|342.3950000000001|3.383700000000002|64.83999999999999|5|0|0.3684210526315789|5|3|2|25|2|0.6155069414246946|0.6687199686225889|2.637279801601494|0.15484362595378|1|0|False|1|1
45491|6,7-dimethoxy-2-methyl-1-[2-(2-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1ccccc1[N+](=O)[O-])N(C)CC2|26|356.42200000000014|3.773800000000003|64.83999999999999|5|0|0.4|6|3|2|26|2|0.5821565058137552|0.6843877764556947|2.77284193867596|0.0305279927616192|1|0|False|1|1
45492|6,7-dimethoxy-2-methyl-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1ccc([N+](=O)[O-])cc1)N(C)CC2|26|356.42200000000014|3.773800000000003|64.83999999999999|5|0|0.4|6|3|2|26|2|0.5821565058137552|0.6843877764556947|2.68652729167912|0.0968828416329268|1|0|False|1|1
45493|6,7-dimethoxy-2-methyl-1-[2-(3-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(CCc1cccc([N+](=O)[O-])c1)[NH+](C)CC2|26|357.4300000000001|2.3567|66.03999999999999|4|1|0.4|6|3|2|26|4|0.636638007815378|0.7816161244956572|3.8316167694443095|-0.2812070920121731|1|0|False|1|1
45494|6,7-dimethoxy-2-methyl-1-[2-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1cccc([N+](=O)[O-])c1)N(C)CC2|26|356.42200000000014|3.773800000000002|64.83999999999999|5|0|0.4|6|3|2|26|2|0.5821565058137552|0.6843877764556947|2.7361704950510912|-0.0297450740333268|1|0|False|1|1
45495|6,7-dimethoxy-2-methyl-1-[3-(4-nitrophenyl)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(CCCc1ccc([N+](=O)[O-])cc1)[NH+](C)CC2|27|371.4570000000001|2.746800000000001|66.03999999999999|4|1|0.4285714285714285|7|3|2|27|4|0.6003520021892322|0.7929551982968185|3.7847776586563375|-0.1082367317694777|1|0|False|1|1
45496|6,7-dimethoxy-2-methyl-1-[3-(4-nitrophenyl)propyl]-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCCc1ccc([N+](=O)[O-])cc1)N(C)CC2|27|370.4490000000001|4.163900000000004|64.83999999999999|5|0|0.4285714285714285|7|3|2|27|2|0.5407039778191327|0.6920905222612629|2.714256158263453|0.1363913888631518|1|0|False|1|1
45497|6,7-dimethoxy-2-methyl-1-(3-phenylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(CCCc1ccccc1)[NH+](C)CC2|24|326.46000000000004|2.8386000000000005|22.9|2|1|0.4285714285714285|6|3|2|24|4|0.8820269953386932|0.4191671777618393|3.672483638284133|0.294335885687625|1|0|False|1|1
45498|6,7-dimethoxy-2-methyl-1-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCCc1ccccc1)N(C)CC2|24|325.45200000000006|4.255700000000004|21.700000000000003|3|0|0.4285714285714285|6|3|2|24|2|0.7921002529030695|0.4281599212236962|2.51809373444115|0.5695425213993335|1|0|False|1|1
45499|6,7-dimethoxy-2-methyl-1-[2-(2,3,4-trichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1ccc(Cl)c(Cl)c1Cl)N(C)CC2|26|414.7600000000002|5.8258000000000045|21.700000000000003|3|0|0.4|5|3|2|26|2|0.5748632747785063|0.4561456401117406|2.91218256038302|0.2721679649764577|0|0|False|1|1
45500|6,7-dimethoxy-2-methyl-1-[2-(2,4,5-trichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1cc(Cl)c(Cl)cc1Cl)N(C)CC2|26|414.7600000000001|5.8258000000000045|21.700000000000003|3|0|0.4|5|3|2|26|2|0.5748632747785064|0.4561456401117406|2.86057102192148|0.2740482950535383|0|0|False|1|1
45501|6,7-dimethoxy-2-methyl-1-[2-(3,4,5-trichlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(CCc1cc(Cl)c(Cl)c(Cl)c1)[NH+](C)CC2|26|415.7680000000001|4.408700000000003|22.9|2|1|0.4|5|3|2|26|4|0.731094594967816|0.4501018170451127|3.995193534460116|0.1643470582804|1|0|False|1|1
45502|6,7-dimethoxy-2-methyl-1-[2-(3,4,5-trichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1cc(Cl)c(Cl)c(Cl)c1)N(C)CC2|26|414.7600000000001|5.8258000000000045|21.700000000000003|3|0|0.4|5|3|2|26|2|0.5748632747785064|0.4561456401117406|2.8879190988445576|0.4158090762592461|0|0|False|1|1
45503|N,N-dimethyl-3-(1-phenyl-3,4-dihydro-2H-isoquinolin-1-yl)propan-1-amine|CN(C)CCCC1(c2ccccc2)NCCc2ccccc21|22|294.442|3.4177000000000017|15.27|2|1|0.4|5|3|2|22|2|0.9087951725342632|0.3700613201448137|2.848896620413809|-0.0940414213925182|1|0|False|1|1
45504|1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(Cc1ccc(Cl)cc1)[NH+](C)CC2|23|332.85100000000006|2.711800000000001|22.9|2|1|0.3684210526315789|4|3|2|23|4|0.9300195946083254|0.4075252324858111|3.7319725161951416|0.0256156708564956|1|0|False|1|1
45505|1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(Cc1ccc(Cl)cc1)N(C)CC2|23|331.8430000000001|4.128900000000003|21.700000000000003|3|0|0.3684210526315789|4|3|2|23|2|0.840519364365451|0.4166678212574207|2.505215388271891|0.3725811960413216|1|0|False|1|1
45506|1-[1-(4-chlorophenyl)propan-2-yl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(C(C)Cc1ccc(Cl)cc1)[NH+](C)CC2|25|360.9050000000001|3.347900000000002|22.9|2|1|0.4285714285714285|5|3|2|25|6|0.8832468515705613|0.4308741152330241|3.948575839553821|0.1202904609652119|1|0|False|1|1
45507|1-[1-(4-chlorophenyl)propan-2-yl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C(C)Cc1ccc(Cl)cc1)N(C)CC2|25|359.8970000000001|4.765000000000005|21.700000000000003|3|0|0.4285714285714285|5|3|2|25|4|0.767448622229967|0.4387812404855158|3.002531215239032|0.221734960289292|1|0|False|1|1
45508|1-[2-(4-chlorophenyl)ethyl]-6,7-diethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;2-hydroxy-2-oxoacetate|CCOc1cc2c(cc1OCC)C(CCc1ccc(Cl)cc1)[NH+](C)CC2|26|374.9320000000001|3.882100000000003|22.9|2|1|0.4545454545454545|7|3|2|26|4|0.7942744682460963|0.4398120119610195|3.744361829678412|-0.1776232075320769|1|0|False|1|1
45509|1-[2-(4-chlorophenyl)ethyl]-6,7-diethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|CCOc1cc2c(cc1OCC)C(CCc1ccc(Cl)cc1)N(C)CC2|26|373.9240000000001|5.299200000000006|21.700000000000003|3|0|0.4545454545454545|7|3|2|26|2|0.6569425833126021|0.4467438452679494|2.660424036474496|0.0738388104467692|0|0|False|1|1
45510|2-[1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl-diethylazanium;bromide|CC[NH+](CC)CCN1CCc2cc(OC)c(OC)cc2C1CCc1ccc(Cl)cc1|30|432.0280000000001|3.813900000000003|26.14|3|1|0.52|10|3|2|30|2|0.6190425067408358|0.4423813280720348|3.570206786915468|-0.0438591116122666|1|0|False|1|1
45511|2-[1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine|CCN(CC)CCN1CCc2cc(OC)c(OC)cc2C1CCc1ccc(Cl)cc1|30|431.0200000000001|5.231000000000005|24.94|4|0|0.52|10|3|2|30|2|0.5147882041577776|0.4265537421564561|2.8154594565987257|-0.3897931133572667|0|0|False|1|1
45512|1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)[NH+](C)C(C)C2|25|360.9050000000001|3.490400000000003|22.9|2|1|0.4285714285714285|5|3|2|25|6|0.8816040857583285|0.4311842987610307|3.906991883509865|0.13357218919568|1|0|False|1|1
45513|1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)C(C)C2|25|359.8970000000001|4.907500000000006|21.700000000000003|3|0|0.4285714285714285|5|3|2|25|4|0.7568441842010578|0.4387708899328954|3.0368914350192515|0.2646452857951999|1|0|False|1|1
45514|1-[2-(4-chlorophenyl)ethyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline|CCN1CCc2cc(OC)c(OC)cc2C1CCc1ccc(Cl)cc1|25|359.89700000000005|4.909100000000005|21.700000000000003|3|0|0.4285714285714285|6|3|2|25|2|0.7310822932374462|0.4424796942999586|2.612163407854398|0.04154101234528|1|0|False|1|1
45515|1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-(3-methylbut-2-enyl)-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(CC=C(C)C)CC2|28|399.9620000000002|5.855400000000007|21.700000000000003|3|0|0.4166666666666667|7|3|2|28|2|0.5443945322587905|0.4549136588485999|2.831639924248039|0.2362369015717502|0|0|False|1|1
45516|1-[2-(2-chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(CCc1ccccc1Cl)[NH+](C)CC2|24|346.8780000000001|3.1019000000000005|22.9|2|1|0.4|5|3|2|24|4|0.8986420232450747|0.4247245033051172|3.785213138579234|-0.1872575535663333|1|0|False|1|1
45517|1-[2-(2-chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1ccccc1Cl)N(C)CC2|24|345.8700000000001|4.519000000000004|21.700000000000003|3|0|0.4|5|3|2|24|2|0.7949076765712912|0.4331064837985212|2.627147187126571|0.0851596325774167|1|0|False|1|1
45518|1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cc2c(cc1OC)C(CCc1cccc(Cl)c1)[NH+](C)CC2|24|346.8780000000001|3.1019000000000005|22.9|2|1|0.4|5|3|2|24|4|0.8986420232450747|0.4247245033051172|3.771344586543036|-0.114633635908775|1|0|False|1|1
45519|1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1cccc(Cl)c1)N(C)CC2|24|345.8700000000001|4.519000000000004|21.700000000000003|3|0|0.4|5|3|2|24|2|0.7949076765712912|0.4331064837985212|2.6132786350903707|0.157783550234975|1|0|False|1|1
45520|1-[2-(4-chlorophenyl)ethyl]-5,6-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1ccc2c(c1OC)CC[NH+](C)C2CCc1ccc(Cl)cc1|24|346.878|3.101900000000001|22.9|2|1|0.4|5|3|2|24|4|0.8986420232450748|0.4247245033051172|3.809623093330366|0.2055548235973333|1|0|False|1|1
45521|1-[2-(4-chlorophenyl)ethyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1ccc2c(c1OC)CCN(C)C2CCc1ccc(Cl)cc1|24|345.87|4.519000000000004|21.700000000000003|3|0|0.4|5|3|2|24|2|0.7949076765712912|0.4331064837985212|2.6865512595247605|0.4463053852394584|1|0|False|1|1
45522|1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium;2-hydroxy-2-oxoacetate|COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)[NH+](CCc1ccccc1)CC2|31|437.0030000000002|4.714800000000005|22.9|2|1|0.3333333333333333|8|4|3|31|4|0.5520096779413942|0.487105054794424|3.680374671675777|-0.0310432135108387|1|0|False|1|1
45523|1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(CCc1ccccc1)CC2|31|435.9950000000002|6.131900000000008|21.700000000000003|3|0|0.3333333333333333|8|4|3|31|2|0.4243289822641233|0.4928542256315771|2.6125252360602182|-0.1373309691736774|0|0|False|1|1
45524|1-[2-(4-chlorophenyl)ethyl]-2,6,7-trimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|Cc1cc2c(cc1C)C(CCc1ccc(Cl)cc1)[NH+](C)CC2|22|314.88000000000005|3.701540000000003|4.44|0|1|0.4|3|3|2|22|4|0.8808257300536824|0.3702386579709853|3.859461967940036|-0.07830464035265|1|0|False|1|1
45525|1-[2-(4-chlorophenyl)ethyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinoline|Cc1cc2c(cc1C)C(CCc1ccc(Cl)cc1)N(C)CC2|22|313.87200000000007|5.118640000000005|3.24|1|0|0.4|3|3|2|22|2|0.7600079672509876|0.3450212423280757|2.612920472771128|0.2188777445314408|0|0|False|1|1
45526|1-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1ccc2c(c1)CC[NH+](C)C2CCc1ccc(Cl)cc1|22|316.852|3.093300000000001|13.670000000000002|1|1|0.3684210526315789|4|3|2|22|4|0.914883592468025|0.3004334327368805|3.73168905053486|-0.1152443559313272|1|0|False|1|1
45527|1-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1ccc2c(c1)CCN(C)C2CCc1ccc(Cl)cc1|22|315.84399999999994|4.510400000000004|12.47|2|0|0.3684210526315789|4|3|2|22|2|0.8227602652044852|0.296937516768301|2.504850603930292|0.1047121196647636|1|0|False|1|1
45528|1-[3-(4-chlorophenyl)propyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(cc1OC)C(CCCc1ccc(Cl)cc1)[NH+](C)CC2|25|360.905|3.4920000000000027|22.9|2|1|0.4285714285714285|6|3|2|25|4|0.851715816137468|0.4348324922627308|3.717249896557713|0.0710354040932|1|0|False|1|1
45529|1-[3-(4-chlorophenyl)propyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(CCCc1ccc(Cl)cc1)N(C)CC2|25|359.89700000000005|4.909100000000006|21.700000000000003|3|0|0.4285714285714285|6|3|2|25|2|0.7310822932374461|0.4424796942999586|2.5885098867276373|0.3352337743764399|1|0|False|1|1
45530|1-[2-(4-chlorophenyl)ethyl]-6,7,8-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;bromide|COc1cc2c(c(OC)c1OC)C(CCc1ccc(Cl)cc1)[NH+](C)CC2|26|376.90400000000005|3.110500000000002|32.13|3|1|0.4285714285714285|6|3|2|26|4|0.8402892414741948|0.5829455340012933|3.8352717747130143|0.2151703549321153|1|0|False|1|1
45531|1-[2-(4-chlorophenyl)ethyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(c(OC)c1OC)C(CCc1ccc(Cl)cc1)N(C)CC2|26|375.8960000000001|4.527600000000004|30.93|4|0|0.4285714285714285|6|3|2|26|2|0.7419134611257082|0.5647454279081948|2.7621102210784887|0.3616112759749231|1|0|False|1|1
45533|1-[2-(4-chlorophenyl)ethyl]-2,3,6,7-tetramethyl-3,4-dihydro-1H-isoquinoline|Cc1cc2c(cc1C)C(CCc1ccc(Cl)cc1)N(C)C(C)C2|23|327.89900000000006|5.507140000000006|3.24|1|0|0.4285714285714285|3|3|2|23|4|0.7183765399688723|0.3497756836627293|3.10636054873952|0.183226599217813|0|0|False|1|1
45535|2-[3-(4-chlorophenyl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(CCCc1ccc(Cl)cc1)CC2|24|345.87|4.348100000000004|21.700000000000003|3|0|0.4|6|3|2|24|0|0.7766018568861217|0.4366905821839102|1.9345973524850013|-0.7382354320817083|1|0|False|1|1
45536|6,7-diethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CCOc1cc2c(cc1OCC)C[NH+](C)CC2|17|236.33499999999992|1.0547999999999995|22.9|2|1|0.5714285714285714|4|2|1|17|2|0.8443840150108699|0.253615761504539|3.8051465758368384|-0.1786751357027411|1|0|False|1|1
45537|6,7-diethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|CCOc1cc2c(cc1OCC)CN(C)CC2|17|235.3269999999999|2.4719000000000007|21.700000000000003|3|0|0.5714285714285714|4|2|1|17|0|0.799946741268661|0.2636928648441245|2.012870427994402|-0.3680402026988588|1|0|False|1|1
45542|5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1ccc2c(c1OC)CCN(C)C2|15|207.273|1.6917|21.700000000000003|3|0|0.5|2|2|1|15|0|0.7363350853363305|0.2224046456203363|2.088146305617105|0.2795692737161601|1|0|False|1|1
45543|5-ethoxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CCOc1c(OC)ccc2c1CC[NH+](C)C2|16|222.308|0.6646999999999998|22.9|2|1|0.5384615384615384|3|2|1|16|2|0.8118819893688443|0.2350000929440326|3.987337700113845|0.213101893236025|1|0|False|1|1
45544|5-ethoxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline|CCOc1c(OC)ccc2c1CCN(C)C2|16|221.29999999999995|2.0818|21.700000000000003|3|0|0.5384615384615384|3|2|1|16|0|0.7797320946195377|0.2452276757360294|2.13631155227141|-0.0242748098226624|1|0|False|1|1
45547|7-ethoxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CCOc1cc2c(cc1OC)CC[NH+](C)C2|16|222.308|0.6646999999999996|22.9|2|1|0.5384615384615384|3|2|1|16|2|0.8118819893688443|0.2350000929440326|3.8395500078061513|-0.1672034627878499|1|0|False|1|1
45548|7-ethoxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline|CCOc1cc2c(cc1OC)CCN(C)C2|16|221.29999999999995|2.0818|21.700000000000003|3|0|0.5384615384615384|3|2|1|16|0|0.7797320946195377|0.2452276757360294|1.9555761676560248|-0.368403846471225|1|0|False|1|1
45552|1-[2-(4-chlorophenyl)ethyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline|CN1CCC2=C(CCCC2)C1CCc1ccc(Cl)cc1|20|289.85|4.847300000000005|3.24|1|0|0.5555555555555556|3|3|1|20|2|0.7192862188984533|0.2381872446676141|2.955541412729895|0.24953338841668|1|0|False|1|1
45553|2-methyl-1-[2-(2-nitrophenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline|CN1CCC2=C(CCCC2)C1CCc1ccccc1[N+](=O)[O-]|22|300.40200000000004|4.102100000000004|46.38|3|0|0.5555555555555556|4|3|1|22|2|0.4775436969779809|0.3432825558589202|3.1514066478863354|-0.0651288710193773|1|0|False|1|1
45554|2-methyl-1-[2-(3-nitrophenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline|CN1CCC2=C(CCCC2)C1CCc1cccc([N+](=O)[O-])c1|22|300.40200000000004|4.102100000000004|46.38|3|0|0.5555555555555556|4|3|1|22|2|0.4775436969779809|0.3432825558589202|3.108914340194028|-0.1417941543662227|1|0|False|1|1
45555|2-methyl-1-[2-(4-nitrophenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline|CN1CCC2=C(CCCC2)C1CCc1ccc([N+](=O)[O-])cc1|22|300.40200000000004|4.102100000000004|46.38|3|0|0.5555555555555556|4|3|1|22|2|0.4775436969779809|0.3432825558589202|3.0513912632709514|0.0132904958285317|1|0|False|1|1
45558|1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|C=CC[NH+]1CCc2cc(OC)c(OC)cc2C1CCc1ccc(Cl)cc1|26|372.91600000000005|3.658100000000003|22.9|2|1|0.3636363636363636|7|3|2|26|4|0.749435480557873|0.4387469858073865|3.948955592672174|0.0804073829354615|1|0|False|1|1
45559|1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline|C=CCN1CCc2cc(OC)c(OC)cc2C1CCc1ccc(Cl)cc1|26|371.908|5.075200000000005|21.700000000000003|3|0|0.3636363636363636|7|3|2|26|2|0.6336576472116703|0.446124380888043|2.737331936682395|-0.0178437018168461|0|0|False|1|1
45561|6,7-dimethoxy-1-[2-(4-nitrophenyl)ethyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline|C=CCN1CCc2cc(OC)c(OC)cc2C1CCc1ccc([N+](=O)[O-])cc1|28|382.4600000000001|4.330000000000004|64.84|5|0|0.3636363636363636|8|3|2|28|2|0.3862159313671059|0.6758832585677977|2.853555406234406|-0.1843647538337107|1|0|False|1|1
45564|benzyl-(2-chloroethyl)-[3-(2-methylphenyl)prop-2-enyl]azanium;chloride|Cc1ccccc1C=CC[NH+](CCCl)Cc1ccccc1|21|300.85299999999995|3.3321200000000024|4.44|0|1|0.2631578947368421|7|2|2|21|2|0.7482330234934934|0.3959617829028283|3.6808748124107966|-0.2268284861305143|1|0|False|1|1
45565|N-benzyl-N-(2-chloroethyl)-3-(2-methylphenyl)prop-2-en-1-amine|Cc1ccccc1C=CCN(CCCl)Cc1ccccc1|21|299.845|4.749220000000005|3.24|1|0|0.2631578947368421|7|2|2|21|0|0.6669634388380568|0.3696689995040959|2.151151060533053|-0.8839572764770379|1|0|False|1|1
45567|7-methoxy-2,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one;chloride|COc1ccc2c(=O)c(C)c(C)oc2c1C[NH+]1CCOCC1|22|304.3660000000001|0.83354|53.11|4|1|0.4705882352941176|3|3|2|22|0|0.9126183585704508|0.6358369303908515|3.711510950238866|0.1650972515416181|1|0|False|1|1
45569|3-(2-chlorophenyl)-3-cyanoprop-2-enamide|N#CC(=CC(N)=O)c1ccccc1Cl|14|206.632|1.73228|66.88|2|1|0.0|2|1|1|14|0|0.5916366247285686|0.2801626203022491|2.377996780024123|-1.249547273000036|1|0|True|1|1
45573|2-chloro-1-methyl-4-[2,2,2-trichloro-1-(3-chloro-4-methylphenyl)ethyl]benzene|Cc1ccc(C(c2ccc(C)c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl|21|382.5450000000001|7.112340000000002|0.0|0|0|0.25|2|2|2|21|0|0.4854085740920276|0.302029119343947|2.408546642410192|-0.5881787504770903|0|0|False|1|1
45575|2-[2-[2-(2-naphthalen-2-yloxyethylsulfanyl)ethylsulfanyl]ethoxy]naphthalene|c1ccc2cc(OCCSCCSCCOc3ccc4ccccc4c3)ccc2c1|30|434.6260000000001|6.917200000000007|18.46|4|0|0.2307692307692307|11|4|4|30|0|0.2384741754208598|0.3740519920733479|2.180492137282773|-0.5549742958104199|0|0|False|1|1
45576|2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]isoindole-1,3-dione|O=C1c2ccccc2C(=O)N1CCSCCSCCN1C(=O)c2ccccc2C1=O|30|440.54600000000016|3.045200000000001|74.76|6|0|0.2727272727272727|9|4|2|30|0|0.4407814842850638|0.5856007236025179|2.3085578353167246|-0.6079475518374334|1|0|False|1|1
45577|5-[2,2,2-trichloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene|ClC(Cl)(Cl)C(c1cccc2c1CCCC2)c1cccc2c1CCCC2|25|393.78500000000025|6.946300000000006|0.0|0|0|0.4545454545454545|2|4|2|25|0|0.4843195508194836|0.305570144788708|2.765922390022796|-0.101042507141704|0|0|False|1|1
45581|butyl-[2-(1H-indol-3-yl)ethyl]azanium;chloride|CCCC[NH2+]CCc1c[nH]c2ccccc12|16|217.336|2.0739|32.4|0|2|0.4285714285714285|6|2|2|16|0|0.6944765607224307|0.3050376767494488|3.144314760127383|-0.1111200396403768|1|0|False|1|1
45582|N-[2-(1H-indol-3-yl)ethyl]butan-1-amine|CCCCNCCc1c[nH]c2ccccc12|16|216.328|3.100100000000001|27.82|1|2|0.4285714285714285|6|2|2|16|0|0.7134417673383805|0.3299735718891056|1.839512141469445|-0.3729888328679144|1|0|False|1|1
45583|dibenzyl-[2-(1H-indol-3-yl)ethyl]azanium;chloride|c1ccc(C[NH+](CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1|26|341.47800000000007|3.995700000000002|20.23|0|2|0.1666666666666666|7|4|4|26|0|0.5068119849403262|0.3083143315352789|2.8313028622447263|-0.098207971192278|1|0|False|1|1
45584|N,N-dibenzyl-2-(1H-indol-3-yl)ethanamine|c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1|26|340.47|5.412800000000005|19.03|1|1|0.1666666666666666|7|4|4|26|0|0.4762660825203706|0.3333990338886149|1.8375697261500503|-0.6388528257665473|0|0|False|1|1
45585|2-(1H-indol-3-yl)ethyl-(2-methylpropyl)azanium;chloride|CC(C)C[NH2+]CCc1c[nH]c2ccccc12|16|217.336|1.9298|32.4|0|2|0.4285714285714285|5|2|2|16|0|0.7174609275331528|0.3018036310548084|3.1846641944118783|-0.1312643673965331|1|0|False|1|1
45586|N-[2-(1H-indol-3-yl)ethyl]-2-methylpropan-1-amine|CC(C)CNCCc1c[nH]c2ccccc12|16|216.328|2.9560000000000013|27.82|1|2|0.4285714285714285|5|2|2|16|0|0.7388701956618213|0.3268581080614414|1.887676903441978|-0.3421986387654704|1|0|False|1|1
45587|1-methyl-3-pyrrolidin-1-ium-2-ylindole;chloride|Cn1cc(C2CCC[NH2+]2)c2ccccc21|15|201.29300000000003|1.5765999999999998|21.54|1|1|0.3846153846153846|1|3|2|15|2|0.7232239647742758|0.2351853664430228|3.94854283307992|-0.4529680145760533|1|0|False|1|1
45588|1-methyl-3-pyrrolidin-2-ylindole|Cn1cc(C2CCCN2)c2ccccc21|15|200.28500000000005|2.602800000000001|16.96|2|1|0.3846153846153846|1|3|2|15|2|0.7484025429640744|0.2717098666907985|2.704015910002996|-0.1442593118257866|1|0|False|1|1
45589|2-(1H-indol-3-yl)ethyl-propan-2-ylazanium;chloride|CC(C)[NH2+]CCc1c[nH]c2ccccc12|15|203.309|1.6822|32.4|0|2|0.3846153846153846|4|2|2|15|0|0.7577068618713323|0.2891460005232402|3.07604438892914|-0.1473604735977686|1|0|False|1|1
45590|N-[2-(1H-indol-3-yl)ethyl]propan-2-amine|CC(C)NCCc1c[nH]c2ccccc12|15|202.301|2.708400000000001|27.82|1|2|0.3846153846153846|4|2|2|15|0|0.7835377111519468|0.3138068181248155|1.869284460485492|-0.4060488098835287|1|0|False|1|1
45591|benzyl-[2-(1H-indol-3-yl)ethyl]azanium;chloride|c1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1|19|251.3530000000001|2.474|32.4|0|2|0.1764705882352941|5|3|3|19|0|0.6530901055910808|0.3465094015734773|2.777104004253262|-0.1724248724657489|1|0|False|1|1
45592|N-benzyl-2-(1H-indol-3-yl)ethanamine|c1ccc(CNCCc2c[nH]c3ccccc23)cc1|19|250.34500000000008|3.500200000000002|27.82|1|2|0.1764705882352941|5|3|3|19|0|0.6663945443346359|0.3736839800867376|1.671262708706703|-0.5800525260872226|1|0|False|1|1
45593|(4-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]azanium;chloride|Clc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1|20|285.79800000000006|3.127400000000001|32.4|0|2|0.1764705882352941|5|3|3|20|0|0.6753916416698894|0.3616610129141094|2.8265322230315952|-0.4775048223836615|1|0|False|1|1
45594|N-[(4-chlorophenyl)methyl]-2-(1H-indol-3-yl)ethanamine|Clc1ccc(CNCCc2c[nH]c3ccccc23)cc1|20|284.79|4.153600000000003|27.82|1|2|0.1764705882352941|5|3|3|20|0|0.6768243012478298|0.3885209076366579|1.7581770730967818|-0.8647510933240614|1|0|False|1|1
45595|diethyl-[2-(1H-indol-3-yl)ethyl]azanium;chloride|CC[NH+](CC)CCc1c[nH]c2ccccc12|16|217.336|1.6350999999999998|20.23|0|2|0.4285714285714285|5|2|2|16|0|0.759181455125836|0.269762886841188|3.3262019870540174|-0.1120939334406893|1|0|False|1|1
45596|2-(1H-indol-3-yl)ethyl-bis(2-methylpropyl)azanium;chloride|CC(C)C[NH+](CCc1c[nH]c2ccccc12)CC(C)C|20|273.444|2.907300000000001|20.23|0|2|0.5555555555555556|7|2|2|20|0|0.7735510602958043|0.293141038498704|3.402748212973856|-0.0688782276247264|1|0|False|1|1
45597|N-[2-(1H-indol-3-yl)ethyl]-2-methyl-N-(2-methylpropyl)propan-1-amine|CC(C)CN(CCc1c[nH]c2ccccc12)CC(C)C|20|272.436|4.324400000000003|19.03|1|1|0.5555555555555556|7|2|2|20|0|0.7948257275638095|0.3188013999144987|2.146484201984846|-0.6820629800960265|1|0|False|1|1
45598|5-methoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dimethyl-1H-indole;dihydrochloride|COc1ccccc1N1CCN(CCc2c(C)[nH]c3ccc(OC)c(C)c23)CC1|29|393.5310000000002|4.166640000000003|40.73|4|1|0.4166666666666667|6|4|3|29|0|0.682524082617016|0.8041726496483113|2.306513485005933|-0.8574850103487796|1|0|False|1|1
45599|5-methoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dimethyl-1H-indole|COc1ccccc1N1CCN(CCc2c(C)[nH]c3ccc(OC)c(C)c23)CC1|29|393.5310000000002|4.166640000000003|40.73|4|1|0.4166666666666667|6|4|3|29|0|0.682524082617016|0.8041726496483113|2.306513485005933|-0.8574850103487796|1|0|False|1|1
45600|5-methoxy-2,4-dimethyl-3-(2-pyrrolidin-3-ylethyl)-1H-indole|COc1ccc2[nH]c(C)c(CCC3CCNC3)c2c1C|20|272.392|3.335440000000002|37.05|2|2|0.5294117647058824|4|3|2|20|2|0.8954471419103467|0.436300725875028|2.99582534404359|-0.021528172216245|1|0|False|1|1
45602|2-(1H-indol-3-yl)ethyl-(1-phenylethyl)azanium;chloride|CC([NH2+]CCc1c[nH]c2ccccc12)c1ccccc1|20|265.38|3.035000000000001|32.4|0|2|0.2222222222222222|5|3|3|20|2|0.7106344493722254|0.3536779345010295|3.20590204753635|-0.1670028741296765|1|0|False|1|1
45603|N-[2-(1H-indol-3-yl)ethyl]-1-phenylethanamine|CC(NCCc1c[nH]c2ccccc12)c1ccccc1|20|264.372|4.061200000000003|27.82|1|2|0.2222222222222222|5|3|3|20|2|0.7142698112308816|0.3801180644529602|2.214592529935308|-0.5616900067254463|1|0|False|1|1
45604|2-(1H-indol-3-yl)ethyl-propylazanium;chloride|CCC[NH2+]CCc1c[nH]c2ccccc12|15|203.309|1.6837999999999995|32.4|0|2|0.3846153846153846|5|2|2|15|0|0.6931812899912972|0.2963315529355989|3.228013538384336|-0.156649267634002|1|0|False|1|1
45605|N-[2-(1H-indol-3-yl)ethyl]propan-1-amine|CCCNCCc1c[nH]c2ccccc12|15|202.301|2.710000000000001|27.82|1|2|0.3846153846153846|5|2|2|15|0|0.7167917284598077|0.3216009265861624|1.82902018174098|-0.3692943165460686|1|0|False|1|1
45606|bis(2-bromo-4-chlorophenyl)iodanium;chloride|Clc1ccc([I+]c2ccc(Cl)cc2Br)c(Br)c1|17|507.798|2.6468000000000007|0.0|0|0|0.0|2|2|2|17|0|0.4331975122015803|0.3182607862848829|3.104656107208804|-0.5827362351075942|0|0|False|1|1
45607|bis(2-bromo-4-chlorophenyl)iodanium|Clc1ccc([I+]c2ccc(Cl)cc2Br)c(Br)c1|17|507.798|2.6468000000000007|0.0|0|0|0.0|2|2|2|17|0|0.4331975122015803|0.3182607862848829|3.104656107208804|-0.5827362351075942|0|0|False|1|1
45608|bis(4-bromophenyl)iodanium;sulfate|Brc1ccc([I+]c2ccc(Br)cc2)cc1|15|438.908|1.3399999999999996|0.0|0|0|0.0|2|2|2|15|0|0.620828286221891|0.3081821575401798|2.591978125484685|-0.29549314811934|1|0|False|1|1
45609|bis(4-iodophenyl)iodanium;sulfate|Ic1ccc([I+]c2ccc(I)cc2)cc1|15|532.9080000000001|1.0241999999999998|0.0|0|0|0.0|2|2|2|15|0|0.5071049254935746|0.3078596068897479|2.935961667524042|-0.6265607927709399|0|0|False|1|1
45610|bis(4-iodophenyl)iodanium|Ic1ccc([I+]c2ccc(I)cc2)cc1|15|532.9080000000001|1.0241999999999998|0.0|0|0|0.0|2|2|2|15|0|0.5071049254935746|0.3078596068897479|2.935961667524042|-0.6265607927709399|0|0|False|1|1
45614|3-[2-(diethylamino)ethyl]-5-methyl-3-propyl-1-benzofuran-2-one|CCCC1(CCN(CC)CC)C(=O)Oc2ccc(C)cc21|21|289.41900000000004|3.6838200000000025|29.540000000000003|3|0|0.6111111111111112|7|2|1|21|2|0.5662259533243394|0.3118798133598757|3.2604875401578948|-0.1233149663918665|1|0|False|1|1
45615|2-chloroethyl-[2-(2-methylphenoxy)ethyl]azanium;chloride|Cc1ccccc1OCC[NH2+]CCCl|14|214.71599999999995|1.17602|25.84|1|1|0.4545454545454545|6|1|1|14|0|0.5586672056993831|0.2201305399438703|3.3001098164613687|-0.7014187211897499|1|0|False|1|1
45616|N-(2-chloroethyl)-2-(2-methylphenoxy)ethanamine|Cc1ccccc1OCCNCCCl|14|213.708|2.20222|21.26|2|1|0.4545454545454545|6|1|1|14|0|0.5780621137437927|0.257124138594718|1.8954002010767537|-0.7469610569131786|1|0|False|1|1
45617|2-[bis(4-chlorophenyl)methoxy]ethyl-morpholin-4-ylazanium;chloride|Clc1ccc(C(OCC[NH2+]N2CCOCC2)c2ccc(Cl)cc2)cc1|25|382.3109999999999|2.910000000000001|38.31|3|1|0.3684210526315789|7|3|2|25|0|0.5913109714893711|0.609484194480094|3.0484493394432386|-0.673585169359084|1|0|False|1|1
45618|N-[2-[bis(4-chlorophenyl)methoxy]ethyl]morpholin-4-amine|Clc1ccc(C(OCCNN2CCOCC2)c2ccc(Cl)cc2)cc1|25|381.303|3.936200000000003|33.730000000000004|4|1|0.3684210526315789|7|3|2|25|0|0.7371800655589659|0.6885309834722714|2.422324365786759|-0.8940612467997242|1|0|False|1|1
45620|diethyl-[2-(9H-fluorene-9-carbonylamino)ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)C1c2ccccc2-c2ccccc21|23|309.43300000000005|1.8398|33.54|1|2|0.35|6|3|2|23|0|0.8386537576148562|0.3756318408507541|3.1083327799668403|-0.4002710844581651|1|0|False|1|1
45621|N-[2-(diethylamino)ethyl]-9H-fluorene-9-carboxamide|CCN(CC)CCNC(=O)C1c2ccccc2-c2ccccc21|23|308.42500000000007|3.256900000000001|32.34|2|1|0.35|6|3|2|23|0|0.8881818156645626|0.4469948029876689|2.097630682064743|-0.971960190596426|1|0|False|1|1
45626|9H-acridin-10-yl-(4-methoxyphenyl)methanone|COc1ccc(C(=O)N2c3ccccc3Cc3ccccc32)cc1|24|315.372|4.577900000000003|29.54|2|0|0.0952380952380952|2|4|3|24|0|0.6926434656782303|0.3464602398743608|1.9284486281658424|-0.5605870458321958|1|0|False|1|1
45633|N,N-bis[2-(2-chloroethylsulfanyl)ethyl]aniline|ClCCSCCN(CCSCCCl)c1ccccc1|19|338.369|4.437000000000004|3.24|3|0|0.5714285714285714|11|1|1|19|0|0.4338264988357729|0.2973537056339935|2.813854258209832|-0.8644382540284737|1|0|False|1|1
45634|N,N-bis[2-(oxiran-2-ylmethoxy)ethoxy]aniline|c1ccc(N(OCCOCC2CO2)OCCOCC2CO2)cc1|23|325.36100000000005|1.1869999999999996|65.22000000000001|7|0|0.625|13|3|1|23|4|0.3064946565588619|0.2801750454452911|3.701202038406569|-0.294004997563961|1|0|False|1|1
45637|4-[(3-chloro-4-methylphenyl)diazenyl]-N,N-dimethylaniline|Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1Cl|19|273.76700000000005|5.129820000000004|27.96|3|0|0.2|3|2|2|19|0|0.7125811331327715|0.39368099013459|2.226212659054271|-1.4389578367961005|0|0|True|1|1
45638|diethyl-[2-(N-ethylanilino)ethyl]azanium;chloride|CCN(CC[NH+](CC)CC)c1ccccc1|16|221.368|1.4375999999999998|7.680000000000001|1|1|0.5714285714285714|7|1|1|16|0|0.7318796431799819|0.163753413589351|3.3324992445791004|-0.945399788977556|1|0|False|1|1
45639|N,N,N'-triethyl-N'-phenylethane-1,2-diamine|CCN(CC)CCN(CC)c1ccccc1|16|220.36|2.854700000000001|6.48|2|0|0.5714285714285714|7|1|1|16|0|0.6969444318247904|0.1454464462050045|1.8889577061175624|-1.316343742978681|1|0|False|1|1
45642|triethyl-[4-[5-(triethylazaniumyl)pentyl]phenyl]azanium;diiodide|CC[N+](CC)(CC)CCCCCc1ccc([N+](CC)(CC)CC)cc1|25|348.6190000000001|5.642900000000006|0.0|0|0|0.7391304347826086|13|1|1|25|0|0.3193906086146373|0.1831116874755982|3.0850291625980475|0.1585644584183879|0|0|True|1|1
45643|triethyl-[4-[5-(triethylazaniumyl)pentyl]phenyl]azanium|CC[N+](CC)(CC)CCCCCc1ccc([N+](CC)(CC)CC)cc1|25|348.6190000000001|5.642900000000006|0.0|0|0|0.7391304347826086|13|1|1|25|0|0.3193906086146373|0.1831116874755982|3.0850291625980475|0.1585644584183879|0|0|True|1|1
45644|triethyl-[3-[4-(triethylazaniumyl)phenyl]propyl]azanium;diiodide|CC[N+](CC)(CC)CCCc1ccc([N+](CC)(CC)CC)cc1|23|320.56500000000005|4.862700000000005|0.0|0|0|0.7142857142857143|11|1|1|23|0|0.510654853491262|0.17925049554078|3.15323427846834|0.0494950780711173|1|0|True|1|1
45645|triethyl-[3-[4-(triethylazaniumyl)phenyl]propyl]azanium|CC[N+](CC)(CC)CCCc1ccc([N+](CC)(CC)CC)cc1|23|320.56500000000005|4.862700000000005|0.0|0|0|0.7142857142857143|11|1|1|23|0|0.510654853491262|0.17925049554078|3.15323427846834|0.0494950780711173|1|0|True|1|1
45648|trimethyl-[4-[(trimethylazaniumyl)methyl]phenyl]azanium;diiodide|C[N+](C)(C)Cc1ccc([N+](C)(C)C)cc1|15|208.349|2.0895|0.0|0|0|0.5384615384615384|3|1|1|15|0|0.6673045879925196|0.1936725179663684|2.930881047798|0.3135513307500733|1|0|True|1|1
45649|trimethyl-[4-[(trimethylazaniumyl)methyl]phenyl]azanium|C[N+](C)(C)Cc1ccc([N+](C)(C)C)cc1|15|208.349|2.0895|0.0|0|0|0.5384615384615384|3|1|1|15|0|0.6673045879925196|0.1936725179663684|2.930881047798|0.3135513307500733|1|0|True|1|1
45650|trimethyl-[4-[4-(trimethylazaniumyl)butyl]phenyl]azanium;diiodide|C[N+](C)(C)CCCCc1ccc([N+](C)(C)C)cc1|18|250.43|2.912200000000001|0.0|0|0|0.625|6|1|1|18|0|0.5378134261407318|0.222569320166504|2.7059221567611456|0.4751257606134834|1|0|True|1|1
45651|trimethyl-[4-[4-(trimethylazaniumyl)butyl]phenyl]azanium|C[N+](C)(C)CCCCc1ccc([N+](C)(C)C)cc1|18|250.43|2.912200000000001|0.0|0|0|0.625|6|1|1|18|0|0.5378134261407318|0.222569320166504|2.7059221567611456|0.4751257606134834|1|0|True|1|1
45652|trimethyl-[4-[6-(trimethylazaniumyl)hexyl]phenyl]azanium;diiodide|C[N+](C)(C)CCCCCCc1ccc([N+](C)(C)C)cc1|20|278.484|3.692400000000003|0.0|0|0|0.6666666666666666|8|1|1|20|0|0.5023860541384673|0.2223803702033071|2.6490157953914366|0.4809339188281351|1|0|True|1|1
45653|trimethyl-[4-[6-(trimethylazaniumyl)hexyl]phenyl]azanium|C[N+](C)(C)CCCCCCc1ccc([N+](C)(C)C)cc1|20|278.484|3.692400000000003|0.0|0|0|0.6666666666666666|8|1|1|20|0|0.5023860541384673|0.2223803702033071|2.6490157953914366|0.4809339188281351|1|0|True|1|1
45654|trimethyl-[4-[5-(trimethylazaniumyl)pentyl]phenyl]azanium;diiodide|C[N+](C)(C)CCCCCc1ccc([N+](C)(C)C)cc1|19|264.457|3.3023000000000016|0.0|0|0|0.6470588235294118|7|1|1|19|0|0.5234743691195156|0.2261151383545372|2.673988310040354|0.5062462303454054|1|0|True|1|1
45655|trimethyl-[4-[5-(trimethylazaniumyl)pentyl]phenyl]azanium|C[N+](C)(C)CCCCCc1ccc([N+](C)(C)C)cc1|19|264.457|3.3023000000000016|0.0|0|0|0.6470588235294118|7|1|1|19|0|0.5234743691195156|0.2261151383545372|2.673988310040354|0.5062462303454054|1|0|True|1|1
45656|trimethyl-[3-[4-(trimethylazaniumyl)phenyl]propyl]azanium;diiodide|C[N+](C)(C)CCCc1ccc([N+](C)(C)C)cc1|17|236.403|2.5221|0.0|0|0|0.6|5|1|1|17|0|0.6892456217476061|0.216597436448465|2.764965043379018|0.3995855124552176|1|0|True|1|1
45657|trimethyl-[3-[4-(trimethylazaniumyl)phenyl]propyl]azanium|C[N+](C)(C)CCCc1ccc([N+](C)(C)C)cc1|17|236.403|2.5221|0.0|0|0|0.6|5|1|1|17|0|0.6892456217476061|0.216597436448465|2.764965043379018|0.3995855124552176|1|0|True|1|1
45659|9H-fluoren-9-yl-[3-[9H-fluoren-9-yl(dimethyl)azaniumyl]propyl]-dimethylazanium;dibromide|C[N+](C)(CCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21|35|460.6650000000002|7.069300000000008|0.0|0|0|0.2727272727272727|6|6|4|35|0|0.2700038032156157|0.3620034483544954|2.918572969028784|0.0114551225137742|0|0|False|1|1
45660|9H-fluoren-9-yl-[3-[9H-fluoren-9-yl(dimethyl)azaniumyl]propyl]-dimethylazanium|C[N+](C)(CCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21|35|460.6650000000002|7.069300000000008|0.0|0|0|0.2727272727272727|6|6|4|35|0|0.2700038032156157|0.3620034483544954|2.918572969028784|0.0114551225137742|0|0|False|1|1
45675|trimethyl-[5-(methylcarbamoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium;iodide|CNC(=O)Oc1cccc2c1CCCC2[N+](C)(C)C|19|263.36099999999993|2.4884000000000004|38.33|2|1|0.5333333333333333|2|2|1|19|2|0.8325280555442545|0.2656554736601291|3.3250845588225744|0.1463182291818|1|0|False|1|1
45676|trimethyl-[5-(methylcarbamoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium|CNC(=O)Oc1cccc2c1CCCC2[N+](C)(C)C|19|263.36099999999993|2.4884000000000004|38.33|2|1|0.5333333333333333|2|2|1|19|2|0.8325280555442545|0.2656554736601291|3.3250845588225744|0.1463182291818|1|0|False|1|1
45677|trimethyl-[4-(methylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]azanium;iodide|CNC(=O)Oc1ccc([N+](C)(C)C)c2c1CCCC2|19|263.36099999999993|2.4803000000000006|38.33|2|1|0.5333333333333333|2|2|1|19|0|0.8324928677542136|0.2656306753618837|2.934589476068896|0.2428382056096421|1|0|False|1|1
45678|trimethyl-[4-(methylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]azanium|CNC(=O)Oc1ccc([N+](C)(C)C)c2c1CCCC2|19|263.36099999999993|2.4803000000000006|38.33|2|1|0.5333333333333333|2|2|1|19|0|0.8324928677542136|0.2656306753618837|2.934589476068896|0.2428382056096421|1|0|False|1|1
45684|trimethyl-[3-(4-methylbenzoyl)oxyphenyl]azanium;bromide|Cc1ccc(C(=O)Oc2cccc([N+](C)(C)C)c2)cc1|20|270.35200000000003|3.4109200000000026|26.3|2|0|0.2352941176470588|3|2|2|20|0|0.4851617011607041|0.3147684103177866|2.177219291894934|-0.2427416539982149|1|0|False|1|1
45685|trimethyl-[3-(4-methylbenzoyl)oxyphenyl]azanium|Cc1ccc(C(=O)Oc2cccc([N+](C)(C)C)c2)cc1|20|270.35200000000003|3.4109200000000026|26.3|2|0|0.2352941176470588|3|2|2|20|0|0.4851617011607041|0.3147684103177866|2.177219291894934|-0.2427416539982149|1|0|False|1|1
45686|triethyl-[4-[2-(triethylazaniumyl)ethyl]phenyl]azanium;diiodide|CC[N+](CC)(CC)CCc1ccc([N+](CC)(CC)CC)cc1|22|306.538|4.472600000000004|0.0|0|0|0.7|10|1|1|22|0|0.559406245415513|0.1822380654876741|3.2036748956482954|0.1560740247256227|1|0|True|1|1
45687|triethyl-[4-[2-(triethylazaniumyl)ethyl]phenyl]azanium|CC[N+](CC)(CC)CCc1ccc([N+](CC)(CC)CC)cc1|22|306.538|4.472600000000004|0.0|0|0|0.7|10|1|1|22|0|0.559406245415513|0.1822380654876741|3.2036748956482954|0.1560740247256227|1|0|True|1|1
45688|triethyl-[4-[4-(triethylazaniumyl)butyl]phenyl]azanium;diiodide|CC[N+](CC)(CC)CCCCc1ccc([N+](CC)(CC)CC)cc1|24|334.5920000000001|5.252800000000006|0.0|0|0|0.7272727272727273|12|1|1|24|0|0.3614926130874373|0.1809222548234547|3.109694342451557|0.1207373656224875|0|0|True|1|1
45689|triethyl-[4-[4-(triethylazaniumyl)butyl]phenyl]azanium|CC[N+](CC)(CC)CCCCc1ccc([N+](CC)(CC)CC)cc1|24|334.5920000000001|5.252800000000006|0.0|0|0|0.7272727272727273|12|1|1|24|0|0.3614926130874373|0.1809222548234547|3.109694342451557|0.1207373656224875|0|0|True|1|1
45706|butan-2-yl-[2-(9H-fluorene-9-carbonyloxy)ethyl]azanium;chloride|CCC(C)[NH2+]CCOC(=O)C1c2ccccc2-c2ccccc21|23|310.41700000000003|2.704000000000001|42.91|2|1|0.35|6|3|2|23|2|0.6583355860116051|0.4792560384910721|3.4628337529841016|-0.2328927143032173|1|0|False|1|1
45743|diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium;chloride|CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21|25|340.4430000000001|3.953800000000003|35.53|3|0|0.3809523809523809|6|3|2|25|0|0.5898453885239513|0.4871914648334294|2.641896956653348|-0.0254670009755159|1|0|False|1|1
45748|4-chloro-N-(2-methylindol-1-yl)-3-sulfamoylbenzamide|Cc1cc2ccccc2n1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1|24|363.8260000000001|2.6344199999999995|94.19|4|2|0.0625|3|3|3|24|0|0.7484798692173626|0.8003031582585827|2.343013922871137|-2.001738602606033|1|0|False|1|1
45765|(3-ethoxycarbonyloxyphenyl)-trimethylazanium;iodide|CCOC(=O)Oc1cccc([N+](C)(C)C)c1|16|224.28|2.4186000000000005|35.53|3|0|0.4166666666666667|3|1|1|16|0|0.4491250199713807|0.277207630381877|2.5552926613948443|0.0056530933204499|1|0|False|1|1
45766|(3-ethoxycarbonyloxyphenyl)-trimethylazanium|CCOC(=O)Oc1cccc([N+](C)(C)C)c1|16|224.28|2.4186000000000005|35.53|3|0|0.4166666666666667|3|1|1|16|0|0.4491250199713807|0.277207630381877|2.5552926613948443|0.0056530933204499|1|0|False|1|1
45767|2-(4-ethoxyphenoxy)ethyl-triethylazanium;iodide|CCOc1ccc(OCC[N+](CC)(CC)CC)cc1|19|266.4049999999999|3.340600000000002|18.46|2|0|0.625|9|1|1|19|0|0.6382345813952308|0.1918744700060093|2.2891786967901187|-0.4341479284233105|1|0|False|1|1
45768|2-(4-ethoxyphenoxy)ethyl-triethylazanium|CCOc1ccc(OCC[N+](CC)(CC)CC)cc1|19|266.4049999999999|3.340600000000002|18.46|2|0|0.625|9|1|1|19|0|0.6382345813952308|0.1918744700060093|2.2891786967901187|-0.4341479284233105|1|0|False|1|1
45782|[2-(2,5-dimethoxyphenyl)-2-hydroxypropyl]-trimethylazanium;chloride|COc1ccc(OC)c(C(C)(O)C[N+](C)(C)C)c1|18|254.35|1.6175|38.69|3|1|0.5714285714285714|5|1|1|18|2|0.811515844353772|0.3722153527099983|3.081347956813074|0.2890985355603001|1|0|False|1|1
45783|[2-(2,5-dimethoxyphenyl)-2-hydroxypropyl]-trimethylazanium|COc1ccc(OC)c(C(C)(O)C[N+](C)(C)C)c1|18|254.35|1.6175|38.69|3|1|0.5714285714285714|5|1|1|18|2|0.811515844353772|0.3722153527099983|3.081347956813074|0.2890985355603001|1|0|False|1|1
45784|[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-trimethylazanium;chloride|COc1ccc(OC)c(C(O)C[N+](C)(C)C)c1|17|240.323|1.4434|38.69|3|1|0.5384615384615384|5|1|1|17|2|0.7915921133267342|0.3654292370287961|2.794923498913761|0.1087530680221176|1|0|False|1|1
45785|[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-trimethylazanium|COc1ccc(OC)c(C(O)C[N+](C)(C)C)c1|17|240.323|1.4434|38.69|3|1|0.5384615384615384|5|1|1|17|2|0.7915921133267342|0.3654292370287961|2.794923498913761|0.1087530680221176|1|0|False|1|1
45786|[1-(2,5-dimethoxyphenyl)-1-hydroxypropan-2-yl]-trimethylazanium;chloride|COc1ccc(OC)c(C(O)C(C)[N+](C)(C)C)c1|18|254.35|1.8319|38.69|3|1|0.5714285714285714|5|1|1|18|4|0.8147986485334241|0.3736340895197509|3.305734871970367|0.1663732498815277|1|0|False|1|1
45787|[1-(2,5-dimethoxyphenyl)-1-hydroxypropan-2-yl]-trimethylazanium|COc1ccc(OC)c(C(O)C(C)[N+](C)(C)C)c1|18|254.35|1.8319|38.69|3|1|0.5714285714285714|5|1|1|18|4|0.8147986485334241|0.3736340895197509|3.305734871970367|0.1663732498815277|1|0|False|1|1
45788|1-(2,5-dimethoxyphenyl)propan-2-yl-trimethylazanium;chloride|COc1ccc(OC)c(CC(C)[N+](C)(C)C)c1|17|238.351|2.341|18.46|2|0|0.5714285714285714|5|1|1|17|2|0.7330838907613801|0.2133295064009681|2.811508114298377|0.1386150211806764|1|0|False|1|1
45789|1-(2,5-dimethoxyphenyl)propan-2-yl-trimethylazanium|COc1ccc(OC)c(CC(C)[N+](C)(C)C)c1|17|238.351|2.341|18.46|2|0|0.5714285714285714|5|1|1|17|2|0.7330838907613801|0.2133295064009681|2.811508114298377|0.1386150211806764|1|0|False|1|1
45792|[4-(dimethylcarbamothioylsulfanyl)phenyl]-trimethylazanium;iodide|CN(C)C(=S)Sc1ccc([N+](C)(C)C)cc1|16|255.432|2.821900000000001|3.24|2|0|0.4166666666666667|2|1|1|16|0|0.4543968683770357|0.2529156904699105|3.0571297940296507|-0.7843768648965562|1|0|False|1|1
45793|[4-(dimethylcarbamothioylsulfanyl)phenyl]-trimethylazanium|CN(C)C(=S)Sc1ccc([N+](C)(C)C)cc1|16|255.432|2.821900000000001|3.24|2|0|0.4166666666666667|2|1|1|16|0|0.4543968683770357|0.2529156904699105|3.0571297940296507|-0.7843768648965562|1|0|False|1|1
45805|[4-[2-[diethyl(methyl)azaniumyl]ethyl]phenyl]-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCc1ccc([N+](C)(CC)CC)cc1|20|278.484|3.692400000000003|0.0|0|0|0.6666666666666666|8|1|1|20|0|0.6362318611397187|0.2223803702033071|3.265615795391437|0.433325799154615|1|0|True|1|1
45806|[4-[2-[diethyl(methyl)azaniumyl]ethyl]phenyl]-diethyl-methylazanium|CC[N+](C)(CC)CCc1ccc([N+](C)(CC)CC)cc1|20|278.484|3.692400000000003|0.0|0|0|0.6666666666666666|8|1|1|20|0|0.6362318611397187|0.2223803702033071|3.265615795391437|0.433325799154615|1|0|True|1|1
45807|[4-[4-[diethyl(methyl)azaniumyl]butyl]phenyl]-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCCCc1ccc([N+](C)(CC)CC)cc1|22|306.538|4.472600000000004|0.0|0|0|0.7|10|1|1|22|0|0.4417224497233999|0.1822380654876741|3.131582587955987|0.3940003698203773|1|0|True|1|1
45808|[4-[4-[diethyl(methyl)azaniumyl]butyl]phenyl]-diethyl-methylazanium|CC[N+](C)(CC)CCCCc1ccc([N+](C)(CC)CC)cc1|22|306.538|4.472600000000004|0.0|0|0|0.7|10|1|1|22|0|0.4417224497233999|0.1822380654876741|3.131582587955987|0.3940003698203773|1|0|True|1|1
45809|3-[4-[diethyl(methyl)azaniumyl]phenyl]propyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCCc1ccc([N+](C)(CC)CC)cc1|21|292.511|4.082500000000003|0.0|0|0|0.6842105263157895|9|1|1|21|0|0.6016011196933845|0.2009323264807489|3.187588559703425|0.3289856265116334|1|0|True|1|1
45810|3-[4-[diethyl(methyl)azaniumyl]phenyl]propyl-diethyl-methylazanium|CC[N+](C)(CC)CCCc1ccc([N+](C)(CC)CC)cc1|21|292.511|4.082500000000003|0.0|0|0|0.6842105263157895|9|1|1|21|0|0.6016011196933845|0.2009323264807489|3.187588559703425|0.3289856265116334|1|0|True|1|1
45811|diethyl-methyl-(4-methyl-2-oxochromen-7-yl)azanium;iodide|CC[N+](C)(CC)c1ccc2c(C)cc(=O)oc2c1|18|246.33|3.078320000000001|30.21|2|0|0.4|3|2|2|18|0|0.6151419452433275|0.3161453608168126|2.9088923490688376|0.1583840949539445|1|0|False|1|1
45812|diethyl-methyl-(4-methyl-2-oxochromen-7-yl)azanium|CC[N+](C)(CC)c1ccc2c(C)cc(=O)oc2c1|18|246.33|3.078320000000001|30.21|2|0|0.4|3|2|2|18|0|0.6151419452433275|0.3161453608168126|2.9088923490688376|0.1583840949539445|1|0|False|1|1
45821|3-[(4-chlorophenyl)-phenylmethyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane|CN1C2CCC1CN(C(c1ccccc1)c1ccc(Cl)cc1)C2|23|326.8710000000001|4.207800000000003|6.48|2|0|0.4|3|4|2|23|6|0.8334228569815372|0.2128574332797872|3.683694288167216|-0.7025328655652998|1|0|False|1|1
45823|1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-3-phenylprop-2-en-1-one|CN1C2CCC1CN(C(=O)C=Cc1ccccc1)C2|19|256.34900000000005|2.0048|23.55|2|0|0.4375|2|3|1|19|4|0.7556878555977375|0.1955125691475533|3.58210528526568|-0.233777659440442|1|0|False|1|1
45825|8-methyl-3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octane|CN1C2CCC1CN(CC=Cc1ccccc1)C2|18|242.36600000000004|2.4782|6.48|2|0|0.5|3|3|1|18|4|0.8032191681083188|0.1363891172094518|3.6666989586553633|-0.29549399864825|1|0|False|1|1
45826|1-[3-(4-phenylbut-3-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one|CCC(=O)N1C2CCC1CN(CCC=Cc1ccccc1)C2|22|298.43|3.1751000000000023|23.550000000000004|2|0|0.5263157894736842|5|3|1|22|4|0.8333555487838609|0.2417944020672006|3.807935341410437|-0.1387132893293999|1|0|False|1|1
45832|3-[bis(4-chlorophenyl)methyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane|CN1C2CCC1CN(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2|24|361.31600000000014|4.861200000000005|6.48|2|0|0.4|3|4|2|24|4|0.7703155790721281|0.2199719848039076|3.5795552083642|-0.598014989649954|1|0|False|1|1
45837|1-[3-(2-anilinoethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one|CCC(=O)N1C2CCC1CN(CCNc1ccccc1)C2|21|287.40700000000004|2.1837|35.580000000000005|3|1|0.5882352941176471|5|3|1|21|4|0.901446712841512|0.3811599398868264|3.607453047121171|-1.1615338660179615|1|0|False|1|1
45838|1-phenyl-3-(8-propanoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propan-1-one|CCC(=O)N1C2CCC1CN(CCC(=O)c1ccccc1)C2|22|300.402|2.3446000000000007|40.620000000000005|3|0|0.5555555555555556|5|3|1|22|4|0.7837906956262991|0.3360203348412084|3.608307491135712|-0.7843215021406909|1|0|False|1|1
45839|1-(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one|CCC(=O)N1C2CCC1CN(Cc1ccccc1)C2|19|258.365|2.2718000000000007|23.550000000000004|2|0|0.5625|3|3|1|19|4|0.83011350767772|0.2124463792479377|3.446317313237709|-0.902515318566958|1|0|False|1|1
45841|(4-chlorophenyl)-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone|CN1CC2CCC(C1)N2C(=O)c1ccc(Cl)cc1|18|264.75600000000003|2.2585999999999995|23.55|2|0|0.5|1|3|1|18|4|0.7768703224052288|0.1843376818243241|3.50863627616582|-0.8974977027824553|1|0|False|1|1
45844|8-[(2-chlorophenyl)-phenylmethyl]-3-methyl-3,8-diazabicyclo[3.2.1]octane|CN1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1Cl|23|326.8710000000001|4.207800000000003|6.48|2|0|0.4|3|4|2|23|6|0.8334228569815372|0.2128574332797872|3.854264437420947|-0.7008607698320565|1|0|False|1|1
45845|(6-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|COc1c(Cl)ccc2c1CCCC2[NH+](C)C|16|240.754|1.8705|13.670000000000002|1|1|0.5384615384615384|2|2|1|16|2|0.8335138757437978|0.1697462878465222|3.976371476337621|-0.00055793324225|1|0|False|1|1
45846|6-chloro-5-methoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1c(Cl)ccc2c1CCCC2N(C)C|16|239.74599999999995|3.287600000000002|12.47|2|0|0.5384615384615384|2|2|1|16|2|0.7854666778169448|0.1695476384958349|2.861019728085872|-0.1479333211281874|1|0|False|1|1
45847|[8-chloro-5-[(4-methylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-dimethylazanium;chloride|Cc1ccc(COc2ccc(Cl)c3c2CCCC3[NH+](C)C)cc1|23|330.879|3.7493200000000018|13.670000000000002|1|1|0.4|4|3|2|23|2|0.9010596092689096|0.3057709889990555|3.371620358686092|-0.454585037108813|1|0|False|1|1
45848|8-chloro-N,N-dimethyl-5-[(4-methylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-amine|Cc1ccc(COc2ccc(Cl)c3c2CCCC3N(C)C)cc1|23|329.87100000000004|5.166420000000005|12.47|2|0|0.4|4|3|2|23|2|0.7672107124529406|0.3011787308882981|2.668994086496742|-0.5571070460729434|0|0|False|1|1
45849|(8-chloro-5-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|CCCOc1ccc(Cl)c2c1CCCC2[NH+](C)C|18|268.80799999999994|2.6507000000000005|13.670000000000002|1|1|0.6|4|2|1|18|2|0.8864570270301373|0.20130651502099|3.75647634306512|-0.3681261581392611|1|0|False|1|1
45850|8-chloro-N,N-dimethyl-5-propoxy-1,2,3,4-tetrahydronaphthalen-1-amine|CCCOc1ccc(Cl)c2c1CCCC2N(C)C|18|267.79999999999995|4.067800000000004|12.47|2|0|0.6|4|2|1|18|2|0.8154729238898236|0.199574889493562|2.8430621892189656|-0.4991265029267612|1|0|False|1|1
45852|8-chloro-N,N-dimethyl-5-prop-2-ynoxy-1,2,3,4-tetrahydronaphthalen-1-amine|C#CCOc1ccc(Cl)c2c1CCCC2N(C)C|18|263.7679999999999|3.291000000000002|12.47|2|0|0.4666666666666667|3|2|1|18|2|0.7762549141386186|0.1879284700992237|3.1736944969112724|-0.8051819837477054|1|0|False|1|1
45853|[8-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-dimethylazanium;bromide|C[NH+](C)C1CCCc2c(OCc3cccc(C(F)(F)F)c3)ccc(Cl)c21|26|384.8490000000001|4.459700000000003|13.670000000000002|1|1|0.4|4|3|2|26|2|0.821279764467501|0.3214042150877569|3.491422944998403|-0.8173768426739497|1|0|False|1|1
45854|8-chloro-N,N-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-amine|CN(C)C1CCCc2c(OCc3cccc(C(F)(F)F)c3)ccc(Cl)c21|26|383.84100000000007|5.876800000000005|12.47|2|0|0.4|4|3|2|26|2|0.6535798802211971|0.3155690148712968|2.857107560383019|-0.908069389065296|0|0|False|1|1
45856|8-chloro-N-ethyl-5-methoxy-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine|C#CCN(CC)C1CCCc2c(OC)ccc(Cl)c21|19|277.795|3.6811000000000034|12.47|2|0|0.5|4|2|1|19|2|0.7786618718658469|0.2015231151482295|3.269825744487417|-0.8897354118448263|1|0|False|1|1
45857|(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-propan-2-ylazanium;chloride|COc1ccc(Cl)c2c1CCCC2[NH2+]C(C)C|17|254.78099999999995|2.697800000000001|25.84|1|1|0.5714285714285714|3|2|1|17|2|0.8819550106346628|0.2159247741190157|3.734547394167444|-0.0895961039677175|1|0|False|1|1
45858|8-chloro-5-methoxy-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(Cl)c2c1CCCC2NC(C)C|17|253.773|3.724000000000002|21.26|2|1|0.5714285714285714|3|2|1|17|2|0.8865242068378258|0.2492427929710088|2.8168626151167064|-0.3234435121324824|1|0|False|1|1
45860|8-chloro-5-methoxy-N-methyl-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(Cl)c2c1CCCC2N(C)C(C)C|18|267.79999999999995|4.066200000000003|12.47|2|0|0.6|3|2|1|18|2|0.8187012594106923|0.1893173859784272|3.0027627669269723|-0.5101450103851777|1|0|False|1|1
45862|4-chloro-5-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-ol|CN(C)C1CCCc2c(O)ccc(Cl)c21|15|225.719|2.9846000000000013|23.47|2|1|0.5|1|2|1|15|2|0.7945204164546549|0.2122915850917396|2.985478591224213|0.0279695514109333|1|0|False|1|1
45864|2-chloro-5-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-1-ol|CN(C)C1CCCc2c1ccc(Cl)c2O|15|225.719|2.9846000000000026|23.47|2|1|0.5|1|2|1|15|2|0.7945204164546549|0.2122915850917396|3.009459454263613|0.0831237287506|1|0|False|1|1
45865|2,4,5-trinitronaphthalen-1-ol|O=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cccc2c1O|20|279.164|2.27|149.65|7|1|0.0|3|2|2|20|0|0.6678871984110192|0.4946956764286393|2.5082475805873727|-0.32181910540279|1|0|False|1|1
45867|(1R)-4-(methylamino)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonitrile|CNC1CCC(C#N)(c2ccccc2)c2ccccc21|20|262.35600000000005|3.5505800000000027|35.82|2|1|0.2777777777777778|2|3|2|20|4|0.8980440454645426|0.3713455516571737|3.2826685671783444|0.2761480951828799|1|0|False|1|1
45868|2-[bis(2-chloroethyl)amino]naphthalene-1,4-dione|O=C1C=C(N(CCCl)CCCl)C(=O)c2ccccc21|19|298.16900000000004|2.7291000000000007|37.38|3|0|0.2857142857142857|5|2|1|19|0|0.7844157023837697|0.3292023082313092|2.686341251216824|0.5116334597628476|1|0|True|1|1
45869|4-[4-[bis(2-chloroethyl)amino]anilino]naphthalen-1-ol|Oc1ccc(Nc2ccc(N(CCCl)CCCl)cc2)c2ccccc12|25|375.299|5.573000000000004|35.5|3|2|0.2|7|3|3|25|0|0.4184564786778736|0.6655540052049195|2.270645466945872|-0.6326167466568321|0|0|True|1|1
45870|4-(naphthalen-1-yldiazenyl)naphthalen-2-amine|Nc1cc(N=Nc2cccc3ccccc23)c2ccccc2c1|23|297.36100000000005|5.990600000000004|50.74|3|1|0.0|2|4|4|23|0|0.3582909297355558|0.5033613680263841|2.2827094562317534|-0.4395695181258738|0|0|True|1|1
45871|N-(1-phenylpropan-2-yl)naphthalen-2-amine|CC(Cc1ccccc1)Nc1ccc2ccccc2c1|20|261.368|4.882900000000004|12.03|1|1|0.1578947368421052|4|3|3|20|2|0.7052514618364756|0.3039768193480037|2.0550942248505617|-0.6970430363929749|1|0|False|1|1
45872|(8-acetamido-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|COc1ccc(NC(C)=O)c2c1CCCC2[NH+](C)C|19|263.361|1.1754999999999998|42.77|2|2|0.5333333333333333|3|2|1|19|2|0.8596329770872498|0.2925375672282622|3.7092008310119216|-0.1806519921140841|1|0|False|1|1
45873|N-[8-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]acetamide|COc1ccc(NC(C)=O)c2c1CCCC2N(C)C|19|262.35299999999995|2.592600000000001|41.57|3|1|0.5333333333333333|3|2|1|19|2|0.9100381179247782|0.3591445919364905|2.807659115035591|-0.3047575819127683|1|0|False|1|1
45874|1-[8-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone|COc1ccc(C(C)=O)c2c1CCCC2N(C)C|18|247.338|2.836800000000001|29.54|3|0|0.5333333333333333|3|2|1|18|2|0.7691900251442702|0.2726770790566665|2.8445323116679457|0.1420399540960389|1|0|False|1|1
45875|(8-chloro-5-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|C=CCOc1ccc(Cl)c2c1CCCC2[NH+](C)C|18|266.792|2.4267000000000003|13.670000000000002|1|1|0.4666666666666667|4|2|1|18|2|0.8267674822602359|0.2003675406744815|3.9507655738343503|-0.2114335956984833|1|0|False|1|1
45876|8-chloro-N,N-dimethyl-5-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-1-amine|C=CCOc1ccc(Cl)c2c1CCCC2N(C)C|18|265.78399999999993|3.8438000000000025|12.47|2|0|0.4666666666666667|4|2|1|18|2|0.7671664282452476|0.1990205396061647|3.0373514199881964|-0.3424339404859833|1|0|False|1|1
45877|(8-chloro-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|C[NH+](C)C1CCCc2c(OCc3ccccc3)ccc(Cl)c21|22|316.85200000000003|3.440900000000002|13.670000000000002|1|1|0.3684210526315789|4|3|2|22|2|0.9119804238807848|0.3010522970314422|3.340116537996225|-0.3598415245151227|1|0|False|1|1
45878|8-chloro-N,N-dimethyl-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-amine|CN(C)C1CCCc2c(OCc3ccccc3)ccc(Cl)c21|22|315.8440000000001|4.858000000000005|12.47|2|0|0.3684210526315789|4|3|2|22|2|0.7987350458487218|0.2969670976847315|2.615184669864357|-0.4670236247958046|1|0|False|1|1
45879|(8-bromo-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)azanium;chloride|COc1ccc(Br)c2c1CCCC2[NH3+]|14|257.15099999999995|2.077|36.870000000000005|1|1|0.4545454545454545|1|2|1|14|2|0.8211611395572954|0.2017006270774546|3.5620960826470007|0.1871575898868071|1|0|False|1|1
45880|8-bromo-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(Br)c2c1CCCC2N|14|256.143|2.7938|35.25|2|1|0.4545454545454545|1|2|1|14|2|0.8380443879140711|0.2408172554226618|2.845862946552326|0.3321491457778428|1|0|False|1|1
45881|(5-butoxy-8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|CCCCOc1ccc(Cl)c2c1CCCC2[NH+](C)C|19|282.835|3.040800000000001|13.670000000000002|1|1|0.625|5|2|1|19|2|0.8198204570978022|0.2101832022887437|3.671938952034587|-0.2788453768228263|1|0|False|1|1
45882|5-butoxy-8-chloro-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|CCCCOc1ccc(Cl)c2c1CCCC2N(C)C|19|281.827|4.457900000000004|12.47|2|0|0.625|5|2|1|19|2|0.7391127489080582|0.2077958576090683|2.8102274861419883|-0.4029509666215105|1|0|False|1|1
45883|1-[8-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]butan-1-one|CCCC(=O)c1ccc(OC)c2c1C(N(C)C)CCC2|20|275.392|3.617000000000002|29.54|3|0|0.5882352941176471|5|2|1|20|2|0.7687082630557208|0.3051570951976842|2.916715929247859|0.1747233009812699|1|0|False|1|1
45884|[8-chloro-5-[(3-chlorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-dimethylazanium;bromide|C[NH+](C)C1CCCc2c(OCc3cccc(Cl)c3)ccc(Cl)c21|23|351.2970000000001|4.094300000000003|13.670000000000002|1|1|0.3684210526315789|4|3|2|23|2|0.8758805938594605|0.3120170761878171|3.446909352768932|-0.6650588981884653|1|0|False|1|1
45885|8-chloro-5-[(3-chlorophenyl)methoxy]-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|CN(C)C1CCCc2c(OCc3cccc(Cl)c3)ccc(Cl)c21|23|350.28900000000004|5.5114000000000045|12.47|2|0|0.3684210526315789|4|3|2|23|2|0.7207328511763903|0.3068612107563307|2.744283080579581|-0.7675809071525957|0|0|False|1|1
45886|(5-chloro-7,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|COc1cc(Cl)c2c(c1OC)C([NH+](C)C)CCC2|18|270.78000000000003|1.8791|22.9|2|1|0.5714285714285714|3|2|1|18|2|0.906394513672752|0.2535905899032394|3.887645027523519|0.1085360774626833|1|0|False|1|1
45887|5-chloro-7,8-dimethoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1cc(Cl)c2c(c1OC)C(N(C)C)CCC2|18|269.772|3.2962000000000025|21.700000000000003|3|0|0.5714285714285714|3|2|1|18|2|0.8404555851814763|0.2612937246201698|2.9555897684968304|-0.0224642673248166|1|0|False|1|1
45888|(5-chloro-7,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-methylazanium;chloride|C[NH2+]C1CCCc2c(Cl)cc(OC)c(OC)c21|17|256.753|1.9278|35.07|2|1|0.5384615384615384|3|2|1|17|2|0.8970073528677859|0.276226039556574|3.783353613480045|0.072410827557547|1|0|False|1|1
45889|5-chloro-7,8-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine|CNC1CCCc2c(Cl)cc(OC)c(OC)c21|17|255.745|2.954000000000001|30.49|3|1|0.5384615384615384|3|2|1|17|2|0.9009088184356636|0.3307841693569928|2.880920225591339|0.1713081832451352|1|0|False|1|1
45890|(8-chloro-5-dodecoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|CCCCCCCCCCCCOc1ccc(Cl)c2c1CCCC2[NH+](C)C|27|395.05100000000016|6.161600000000007|13.670000000000002|1|1|0.75|13|2|1|27|2|0.3951890960896644|0.174420104078702|3.4207553064836533|-0.101777743742237|0|0|False|1|1
45891|8-chloro-5-dodecoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|CCCCCCCCCCCCOc1ccc(Cl)c2c1CCCC2N(C)C|27|394.0430000000002|7.578700000000008|12.47|2|0|0.75|13|2|1|27|2|0.3199980430915253|0.1684588529196557|2.8276292325575803|-0.1891113069339037|0|0|False|1|1
45892|(8-chloro-5-ethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|CCOc1ccc(Cl)c2c1CCCC2[NH+](C)C|17|254.78099999999995|2.2606|13.670000000000002|1|1|0.5714285714285714|3|2|1|17|2|0.8737831592307823|0.1872156867016192|3.788706477637165|-0.4503414616420412|1|0|False|1|1
45893|8-chloro-5-ethoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|CCOc1ccc(Cl)c2c1CCCC2N(C)C|17|253.773|3.6777000000000015|12.47|2|0|0.5714285714285714|3|2|1|17|2|0.8149514356238978|0.1862450990363868|2.816989292694448|-0.5890477090640999|1|0|False|1|1
45894|(8-chloro-5-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|CC(C)Oc1ccc(Cl)c2c1CCCC2[NH+](C)C|18|268.808|2.6491000000000007|13.670000000000002|1|1|0.6|3|2|1|18|2|0.889904951753266|0.1909575766163244|3.862668261432466|-0.3650463169867333|1|0|False|1|1
45895|8-chloro-N,N-dimethyl-5-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-1-amine|CC(C)Oc1ccc(Cl)c2c1CCCC2N(C)C|18|267.79999999999995|4.066200000000003|12.47|2|0|0.6|3|2|1|18|2|0.8187012594106923|0.1893173859784272|2.93061300240578|-0.4960466617742334|1|0|False|1|1
45896|(4-ethoxynaphthalene-1-carboximidoyl)-dipentylazanium;chloride|CCCCC[NH+](CCCCC)C(=N)c1ccc(OCC)c2ccccc12|26|355.5460000000001|4.829170000000004|37.52|2|2|0.5217391304347826|11|2|2|26|0|0.3380827477239699|0.3669870927097211|3.1282870778212484|-0.1857884823994|1|0|False|1|1
45897|4-ethoxy-N,N-dipentylnaphthalene-1-carboximidamide|CCCCCN(CCCCC)C(=N)c1ccc(OCC)c2ccccc12|26|354.5380000000001|6.246270000000006|36.32000000000001|2|1|0.5217391304347826|11|2|2|26|0|0.2941599785236553|0.357428370195849|2.2921571401913123|-0.3974388339171307|0|0|False|1|1
45898|(4-methoxynaphthalene-1-carboximidoyl)-dipentylazanium;chloride|CCCCC[NH+](CCCCC)C(=N)c1ccc(OC)c2ccccc12|25|341.51900000000006|4.439070000000004|37.52|2|2|0.5|10|2|2|25|0|0.3741228924831594|0.3736361247125445|3.134743977238397|0.032026192142892|1|0|False|1|1
45899|4-methoxy-N,N-dipentylnaphthalene-1-carboximidamide|CCCCCN(CCCCC)C(=N)c1ccc(OC)c2ccccc12|25|340.5110000000001|5.856170000000006|36.32000000000001|2|1|0.5|10|2|2|25|0|0.3341244438042404|0.36473983309178|2.263284605624097|-0.1880901734355479|0|0|False|1|1
45900|(4-methoxynaphthalene-1-carboximidoyl)-dipropylazanium;chloride|CCC[NH+](CCC)C(=N)c1ccc(OC)c2ccccc12|21|285.411|2.8786700000000014|37.52|2|2|0.3888888888888889|6|2|2|21|0|0.6213573610171655|0.4573485181545959|3.280600334904138|-0.0314484956554142|1|0|False|1|1
45901|4-methoxy-N,N-dipropylnaphthalene-1-carboximidamide|CCCN(CCC)C(=N)c1ccc(OC)c2ccccc12|21|284.403|4.295770000000004|36.32000000000001|2|1|0.3888888888888889|6|2|2|21|0|0.6340782839302223|0.4500743632312356|2.229219630862417|-0.478475923725462|1|0|False|1|1
45902|ethyl-(4-methoxynaphthalene-1-carboximidoyl)-(2-methylphenyl)azanium;chloride|CC[NH+](C(=N)c1ccc(OC)c2ccccc12)c1ccccc1C|24|319.42800000000005|3.7186900000000014|37.52|2|2|0.1904761904761904|4|3|3|24|2|0.558057717176845|0.506809301973769|3.4594802188007794|-0.1418876649837791|1|0|False|1|1
45903|N-ethyl-4-methoxy-N-(2-methylphenyl)naphthalene-1-carboximidamide|CCN(C(=N)c1ccc(OC)c2ccccc12)c1ccccc1C|24|318.42|5.008690000000004|36.32000000000001|2|1|0.1904761904761904|4|3|3|24|0|0.5421065354586221|0.4964770208361252|2.2028513560262173|-0.8011316491262791|0|0|False|1|1
45904|4-[4-[bis(2-chloroethyl)amino]phenyl]iminonaphthalen-1-one|O=C1C=CC(=Nc2ccc(N(CCCl)CCCl)cc2)c2ccccc21|25|373.283|4.843900000000004|32.67|3|0|0.2|6|3|2|25|0|0.6788350228332971|0.4915790979277473|2.690760851561256|-0.3989938231184359|1|0|True|1|1
45906|5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazol-2-amine|Nc1nc2cc3c(cc2s1)CCCC3|14|204.29799999999992|2.7573000000000008|38.91|3|1|0.3636363636363636|0|3|2|14|0|0.7163046495490638|0.3884383049232494|2.335968015335665|-1.4281154530783502|1|0|False|1|1
45907|diethyl-[2-(naphthalene-1-carbonyloxy)ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1cccc2ccccc12|20|272.36800000000005|1.9213|30.74|2|1|0.3529411764705882|6|2|2|20|0|0.8145309621836316|0.4186560510637976|2.9742931233266603|-0.4341847769306199|1|0|False|1|1
45909|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-N,1-N-diethyl-4-N-(6-methoxy-1,2,3,4-tetrahydroquinolin-8-yl)pentane-1,4-diamine|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
45910|1-N,1-N-diethyl-4-N-(6-methoxy-1,2,3,4-tetrahydroquinolin-8-yl)pentane-1,4-diamine|CCN(CC)CCCC(C)Nc1cc(OC)cc2c1NCCC2|23|319.4930000000001|3.9757000000000025|36.53|4|2|0.6842105263157895|9|2|1|23|2|0.7217876969210044|0.4094359124625836|3.047590536200884|-0.5955721090035868|1|0|True|1|1
45911|1-methyl-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylic acid|CC1c2ccccc2C(=O)CC1C(=O)O|15|204.225|2.0773|54.370000000000005|2|1|0.3333333333333333|1|2|1|15|4|0.7614733130575314|0.2525408884918049|3.0302739930686657|0.7062698684370134|1|0|False|1|1
45912|diethyl-[2-(1,2,3,4-tetrahydronaphthalene-1-carbonyloxy)ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C1CCCc2ccccc21|20|276.4|1.5744|30.74|2|1|0.5882352941176471|6|2|1|20|2|0.7997138161553128|0.2959328826956207|3.779330607201485|-0.2458219431384799|1|0|False|1|1
45914|[(4R)-4-methoxycarbonyl-4-phenyl-2,3-dihydro-1H-naphthalen-1-yl]-dimethylazanium;chloride|COC(=O)C1(c2ccccc2)CCC([NH+](C)C)c2ccccc21|23|310.41700000000003|2.1251|30.74|2|1|0.35|3|3|2|23|4|0.8805557492165001|0.4015412839999744|3.879542693709935|0.774298229203509|1|0|False|1|1
45916|2-(2-hydroxyethoxy)naphthalen-1-ol|OCCOc1ccc2ccccc2c1O|15|204.225|1.9165|49.69|3|2|0.1666666666666666|3|2|2|15|0|0.8025607587811262|0.5014726099909588|1.805962456907673|0.2495630834784933|1|0|False|1|1
45920|6-methyl-5-(3,4,5-trimethoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline|COc1cc(C2c3cc4c(cc3CCN2C)OCO4)cc(OC)c1OC|26|357.4060000000001|3.0184000000000006|49.39|6|0|0.4|4|4|2|26|2|0.8383859977245911|0.584025782677548|2.8180475291979885|0.4647759975548231|1|0|False|1|1
45921|bis[2-(4-methoxyphenyl)ethyl]azanium;chloride|COc1ccc(CC[NH2+]CCc2ccc(OC)cc2)cc1|21|286.395|2.0524|35.07|2|1|0.3333333333333333|8|2|2|21|0|0.7538796601464937|0.4245120975417122|2.583602762929017|-0.1111845129233476|1|0|False|1|1
45922|2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]ethanamine|COc1ccc(CCNCCc2ccc(OC)cc2)cc1|21|285.387|3.0786000000000016|30.49|3|1|0.3333333333333333|8|2|2|21|0|0.756121273179466|0.5078429279175198|1.5649139861320442|-0.2306144101460143|1|0|False|1|1
45923|4-[4-[bis(2-chloroethyl)amino]anilino]phenol|Oc1ccc(Nc2ccc(N(CCCl)CCCl)cc2)cc1|21|325.239|4.419800000000003|35.5|3|2|0.25|7|2|2|21|0|0.5842145218123105|0.5784091935612727|2.1718313127398616|-0.5196954488209048|1|0|True|1|1
45924|4-[4-[bis(2-chloroethyl)amino]anilino]-2,6-dimethylphenol|Cc1cc(Nc2ccc(N(CCCl)CCCl)cc2)cc(C)c1O|23|353.293|5.036640000000004|35.5|3|2|0.3333333333333333|7|2|2|23|0|0.5409146641049264|0.5944431376971597|2.386196984512294|-0.758571930433513|0|0|True|1|1
45925|4-[4-[bis(2-chloroethyl)amino]anilino]-2-methylphenol|Cc1cc(Nc2ccc(N(CCCl)CCCl)cc2)ccc1O|22|339.266|4.728220000000004|35.5|3|2|0.2941176470588235|7|2|2|22|0|0.5655062694563792|0.5866474515348119|2.2908464341098345|-0.6343907378348089|1|0|True|1|1
45926|dimethyl-[3-(N-(2-methylsulfanylphenyl)anilino)propyl]azanium;chloride|CSc1ccccc1N(CCC[NH+](C)C)c1ccccc1|21|301.4789999999999|3.0812000000000017|7.680000000000001|2|1|0.3333333333333333|7|2|2|21|0|0.7860953365947302|0.3087697378230417|3.1784143896629384|-0.7184878263025666|1|0|False|1|1
45927|N,N-dimethyl-N'-(2-methylsulfanylphenyl)-N'-phenylpropane-1,3-diamine|CSc1ccccc1N(CCCN(C)C)c1ccccc1|21|300.47099999999995|4.498300000000004|6.48|3|0|0.3333333333333333|7|2|2|21|0|0.695251413860199|0.2761746502720114|2.246293620432171|-1.056399249608519|1|0|False|1|1
45939|N-(2-azabicyclo[2.2.2]octan-2-yl)-N-(4-methylphenyl)sulfonylformamide|Cc1ccc(S(=O)(=O)N(C=O)N2CC3CCC2CC3)cc1|21|308.4030000000001|1.9315200000000003|57.690000000000005|4|0|0.5333333333333333|4|4|1|21|0|0.7976180990748104|0.4158957993234182|3.6014592299657826|-0.8060738790424045|1|0|False|1|1
45940|1-[[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]naphthalen-2-ol|Cc1ccc(N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)c(C)c2)cc1|29|380.45100000000014|7.993040000000006|69.67|5|1|0.0833333333333333|4|4|4|29|0|0.3579882549863993|0.7681804671872946|2.618675361081665|-0.6504801798152413|0|0|True|1|1
45941|1,3,4-trichloronaphthalen-2-ol|Oc1c(Cl)c(Cl)c2ccccc2c1Cl|14|247.508|4.505600000000002|20.23|1|1|0.0|0|2|2|14|0|0.6793865805319659|0.2387348005066241|2.2180117597812075|0.1715845985730786|1|0|False|1|1
45942|1,3,4,5-tetrabromonaphthalen-2-ol|Oc1c(Br)c(Br)c2c(Br)cccc2c1Br|15|459.75700000000006|5.5954000000000015|20.23|1|1|0.0|0|2|2|15|0|0.5088571643341138|0.284753361710622|2.7353796572654545|0.3845691395480734|0|0|False|1|1
45943|3-bromonaphthalen-2-ol|Oc1cc2ccccc2cc1Br|12|223.069|3.307900000000001|20.23|1|1|0.0|0|2|2|12|0|0.7258263717042706|0.2319430197071167|1.8145768555254853|0.1174630302047|1|0|False|1|1
45945|1,8-dibromonaphthalen-2-ol|Oc1ccc2cccc(Br)c2c1Br|13|301.965|4.070400000000001|20.23|1|1|0.0|0|2|2|13|0|0.7775027486379165|0.2529142864487493|2.243612826931903|0.3474128246328001|1|0|False|1|1
45946|1,6-dichloronaphthalen-2-ol|Oc1ccc2cc(Cl)ccc2c1Cl|13|213.063|3.8522000000000007|20.23|1|1|0.0|0|2|2|13|0|0.7039916110388|0.2301203372811546|1.9603089807780567|-0.2615384187524154|1|0|False|1|1
45948|(2-dibenzofuran-2-yl-2-hydroxyethyl)-diethylazanium;chloride|CC[NH+](CC)CC(O)c1ccc2oc3ccccc3c2c1|21|284.379|2.5441000000000003|37.81|2|2|0.3333333333333333|5|3|3|21|2|0.755385413605664|0.4973725023001768|3.6245997682746047|-0.0199488109621285|1|0|False|1|1
45949|1-dibenzofuran-2-yl-2-(diethylamino)ethanol|CCN(CC)CC(O)c1ccc2oc3ccccc3c2c1|21|283.37100000000004|3.9612000000000034|36.61|3|1|0.3333333333333333|5|3|3|21|2|0.7696724195150758|0.6014821320714748|2.5964813067361447|-0.6046081060640331|1|0|False|1|1
45952|2-hydroxy-N-(2-methyl-5-nitrophenyl)-3-nitrobenzamide|Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc([N+](=O)[O-])c1O|23|317.25700000000006|2.769320000000001|135.61|6|2|0.0714285714285714|4|2|2|23|0|0.6569551438996418|0.6477396800951544|2.0597045372418243|-1.6456619005995134|1|0|False|1|1
45953|N-(2,5-dimethylphenyl)-2-hydroxy-3-nitrobenzamide|Cc1ccc(C)c(NC(=O)c2cccc([N+](=O)[O-])c2O)c1|21|286.28700000000003|3.1695400000000014|92.47|4|2|0.1333333333333333|3|2|2|21|0|0.6691547377984183|0.6787834493600746|1.8996387621325752|-1.7092315771162288|1|0|False|1|1
45954|N-(2,6-dimethylphenyl)-2-hydroxy-3-nitrobenzamide|Cc1cccc(C)c1NC(=O)c1cccc([N+](=O)[O-])c1O|21|286.28700000000003|3.169540000000002|92.47|4|2|0.1333333333333333|3|2|2|21|0|0.6691547377984183|0.6787834493600746|1.9528322843997792|-1.283789470443895|1|0|False|1|1
45959|[4-(dimethylcarbamoyloxy)-3-propan-2-ylphenyl]-trimethylazanium;iodide|CC(C)c1cc([N+](C)(C)C)ccc1OC(=O)N(C)C|19|265.377|3.0671000000000017|29.54|2|0|0.5333333333333333|3|1|1|19|0|0.7860779458210914|0.2272788204031756|2.75605804870505|-0.172577196019821|1|0|False|1|1
45960|[4-(dimethylcarbamoyloxy)-3-propan-2-ylphenyl]-trimethylazanium|CC(C)c1cc([N+](C)(C)C)ccc1OC(=O)N(C)C|19|265.377|3.0671000000000017|29.54|2|0|0.5333333333333333|3|1|1|19|0|0.7860779458210914|0.2272788204031756|2.75605804870505|-0.172577196019821|1|0|False|1|1
45961|[4-(dimethylcarbamoyloxy)-2-propan-2-ylphenyl]-trimethylazanium;iodide|CC(C)c1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|19|265.37699999999995|3.0671000000000017|29.54|2|0|0.5333333333333333|3|1|1|19|0|0.7860779458210913|0.2272788204031756|2.8082410942309526|-0.2886094546955736|1|0|False|1|1
45962|[4-(dimethylcarbamoyloxy)-2-propan-2-ylphenyl]-trimethylazanium|CC(C)c1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|19|265.37699999999995|3.0671000000000017|29.54|2|0|0.5333333333333333|3|1|1|19|0|0.7860779458210913|0.2272788204031756|2.8082410942309526|-0.2886094546955736|1|0|False|1|1
45963|trimethyl-[3-(methylcarbamoyloxy)-4-propan-2-ylphenyl]azanium;iodide|CNC(=O)Oc1cc([N+](C)(C)C)ccc1C(C)C|18|251.35|2.7249000000000008|38.33|2|1|0.5|3|1|1|18|0|0.8388272300219639|0.2839280073226288|2.782217717317611|0.2409851228295|1|0|False|1|1
45964|trimethyl-[3-(methylcarbamoyloxy)-4-propan-2-ylphenyl]azanium|CNC(=O)Oc1cc([N+](C)(C)C)ccc1C(C)C|18|251.35|2.7249000000000008|38.33|2|1|0.5|3|1|1|18|0|0.8388272300219639|0.2839280073226288|2.782217717317611|0.2409851228295|1|0|False|1|1
45965|trimethyl-[4-(methylcarbamoyloxy)-3-propan-2-ylphenyl]azanium;iodide|CNC(=O)Oc1ccc([N+](C)(C)C)cc1C(C)C|18|251.35|2.7249000000000008|38.33|2|1|0.5|3|1|1|18|0|0.8388272300219638|0.2839280073226288|2.778735556924812|0.2083060485383445|1|0|False|1|1
45966|trimethyl-[4-(methylcarbamoyloxy)-3-propan-2-ylphenyl]azanium|CNC(=O)Oc1ccc([N+](C)(C)C)cc1C(C)C|18|251.35|2.7249000000000008|38.33|2|1|0.5|3|1|1|18|0|0.8388272300219638|0.2839280073226288|2.778735556924812|0.2083060485383445|1|0|False|1|1
45967|trimethyl-[4-(phenylcarbamoyloxy)-2-propan-2-ylphenyl]azanium;iodide|CC(C)c1cc(OC(=O)Nc2ccccc2)ccc1[N+](C)(C)C|23|313.42100000000005|4.617600000000004|38.33|2|1|0.3157894736842105|4|2|2|23|0|0.8365902264251652|0.4555261688526781|2.4291375751716373|-0.5609169997302998|1|0|False|1|1
45968|trimethyl-[4-(phenylcarbamoyloxy)-2-propan-2-ylphenyl]azanium|CC(C)c1cc(OC(=O)Nc2ccccc2)ccc1[N+](C)(C)C|23|313.42100000000005|4.617600000000004|38.33|2|1|0.3157894736842105|4|2|2|23|0|0.8365902264251652|0.4555261688526781|2.4291375751716373|-0.5609169997302998|1|0|False|1|1
45969|trimethyl-[4-(piperidine-1-carbonyloxy)-2-propan-2-ylphenyl]azanium;iodide|CC(C)c1cc(OC(=O)N2CCCCC2)ccc1[N+](C)(C)C|22|305.44199999999995|3.991400000000003|29.54|2|0|0.6111111111111112|3|2|1|22|0|0.7902327749789314|0.2383198707637605|2.621483357186758|-0.4482414768826363|1|0|False|1|1
45970|trimethyl-[4-(piperidine-1-carbonyloxy)-2-propan-2-ylphenyl]azanium|CC(C)c1cc(OC(=O)N2CCCCC2)ccc1[N+](C)(C)C|22|305.44199999999995|3.991400000000003|29.54|2|0|0.6111111111111112|3|2|1|22|0|0.7902327749789314|0.2383198707637605|2.621483357186758|-0.4482414768826363|1|0|False|1|1
45971|[4-cyclohexyl-3-(methylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CNC(=O)Oc1cc([N+](C)(C)C)ccc1C1CCCCC1|21|291.4150000000001|3.649200000000003|38.33|2|1|0.5882352941176471|3|2|1|21|0|0.8633070936835345|0.2983163785967947|2.733361127063469|0.4064624592340428|1|0|False|1|1
45972|[4-cyclohexyl-3-(methylcarbamoyloxy)phenyl]-trimethylazanium|CNC(=O)Oc1cc([N+](C)(C)C)ccc1C1CCCCC1|21|291.4150000000001|3.649200000000003|38.33|2|1|0.5882352941176471|3|2|1|21|0|0.8633070936835345|0.2983163785967947|2.733361127063469|0.4064624592340428|1|0|False|1|1
45973|[2-cyclopentyl-4-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CN(C)C(=O)Oc1ccc([N+](C)(C)C)c(C2CCCC2)c1|21|291.415|3.601300000000003|29.540000000000003|2|0|0.5882352941176471|3|2|1|21|0|0.7963483377841959|0.2344794619587276|2.759776413954436|-0.1472012077545809|1|0|False|1|1
45974|[2-cyclopentyl-4-(dimethylcarbamoyloxy)phenyl]-trimethylazanium|CN(C)C(=O)Oc1ccc([N+](C)(C)C)c(C2CCCC2)c1|21|291.415|3.601300000000003|29.540000000000003|2|0|0.5882352941176471|3|2|1|21|0|0.7963483377841959|0.2344794619587276|2.759776413954436|-0.1472012077545809|1|0|False|1|1
45975|[2-cyclopentyl-4-(methylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CNC(=O)Oc1ccc([N+](C)(C)C)c(C2CCCC2)c1|20|277.388|3.259100000000002|38.33|2|1|0.5625|3|2|1|20|0|0.8612243931513055|0.2932652555267004|2.7667180331536745|0.14110159281898|1|0|False|1|1
45976|[2-cyclopentyl-4-(methylcarbamoyloxy)phenyl]-trimethylazanium|CNC(=O)Oc1ccc([N+](C)(C)C)c(C2CCCC2)c1|20|277.388|3.259100000000002|38.33|2|1|0.5625|3|2|1|20|0|0.8612243931513055|0.2932652555267004|2.7667180331536745|0.14110159281898|1|0|False|1|1
45979|trimethyl-[4-(methylcarbamoyloxy)-3,5-di(propan-2-yl)phenyl]azanium;iodide|CNC(=O)Oc1c(C(C)C)cc([N+](C)(C)C)cc1C(C)C|21|293.43100000000004|3.848300000000004|38.33|2|1|0.5882352941176471|4|1|1|21|0|0.8563656692860345|0.3153786745939984|2.975110287098836|0.290180582221281|1|0|False|1|1
45980|trimethyl-[4-(methylcarbamoyloxy)-3,5-di(propan-2-yl)phenyl]azanium|CNC(=O)Oc1c(C(C)C)cc([N+](C)(C)C)cc1C(C)C|21|293.43100000000004|3.848300000000004|38.33|2|1|0.5882352941176471|4|1|1|21|0|0.8563656692860345|0.3153786745939984|2.975110287098836|0.290180582221281|1|0|False|1|1
45981|trimethyl-[1-[5-methyl-2-(methylcarbamoyloxy)phenyl]ethyl]azanium;iodide|CNC(=O)Oc1ccc(C)cc1C(C)[N+](C)(C)C|18|251.35|2.4804200000000005|38.33|2|1|0.5|3|1|1|18|2|0.8381351986760109|0.2831951531710422|3.225135845520112|-0.1046040195708666|1|0|False|1|1
45982|trimethyl-[1-[5-methyl-2-(methylcarbamoyloxy)phenyl]ethyl]azanium|CNC(=O)Oc1ccc(C)cc1C(C)[N+](C)(C)C|18|251.35|2.4804200000000005|38.33|2|1|0.5|3|1|1|18|2|0.8381351986760109|0.2831951531710422|3.225135845520112|-0.1046040195708666|1|0|False|1|1
45985|trimethyl-[1-[3-(methylcarbamoyloxy)phenyl]propyl]azanium;iodide|CCC(c1cccc(OC(=O)NC)c1)[N+](C)(C)C|18|251.35|2.562100000000001|38.33|2|1|0.5|4|1|1|18|2|0.8352012125415489|0.2988118409123055|3.2592646507574283|-0.0993056608059444|1|0|False|1|1
45986|trimethyl-[1-[3-(methylcarbamoyloxy)phenyl]propyl]azanium|CCC(c1cccc(OC(=O)NC)c1)[N+](C)(C)C|18|251.35|2.562100000000001|38.33|2|1|0.5|4|1|1|18|2|0.8352012125415489|0.2988118409123055|3.2592646507574283|-0.0993056608059444|1|0|False|1|1
45987|[2-(dimethylcarbamoyloxy)-4-ethylphenyl]-trimethylazanium;iodide|CCc1ccc([N+](C)(C)C)c(OC(=O)N(C)C)c1|18|251.35|2.506100000000001|29.54|2|0|0.5|3|1|1|18|0|0.7724990900338997|0.2227023369247501|2.704308061016466|-0.2959358636649722|1|0|False|1|1
45988|[2-(dimethylcarbamoyloxy)-4-ethylphenyl]-trimethylazanium|CCc1ccc([N+](C)(C)C)c(OC(=O)N(C)C)c1|18|251.35|2.506100000000001|29.54|2|0|0.5|3|1|1|18|0|0.7724990900338997|0.2227023369247501|2.704308061016466|-0.2959358636649722|1|0|False|1|1
45989|[4-(dimethylcarbamoyloxy)-2-ethylphenyl]-trimethylazanium;iodide|CCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|18|251.35|2.506100000000001|29.54|2|0|0.5|3|1|1|18|0|0.7724990900338997|0.2227023369247501|2.8038648531604906|-0.3441315594087889|1|0|False|1|1
45990|[4-(dimethylcarbamoyloxy)-2-ethylphenyl]-trimethylazanium|CCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|18|251.35|2.506100000000001|29.54|2|0|0.5|3|1|1|18|0|0.7724990900338997|0.2227023369247501|2.8038648531604906|-0.3441315594087889|1|0|False|1|1
45991|[4-ethyl-2-(methylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CCc1ccc([N+](C)(C)C)c(OC(=O)NC)c1|17|237.323|2.1639|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8181279472312687|0.2778390128290133|2.7285188895328645|0.1000958854174882|1|0|False|1|1
45992|[4-ethyl-2-(methylcarbamoyloxy)phenyl]-trimethylazanium|CCc1ccc([N+](C)(C)C)c(OC(=O)NC)c1|17|237.323|2.1639|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8181279472312687|0.2778390128290133|2.7285188895328645|0.1000958854174882|1|0|False|1|1
45993|[2-ethyl-4-(methylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CCc1cc(OC(=O)NC)ccc1[N+](C)(C)C|17|237.323|2.1639|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8181279472312687|0.2778390128290133|2.8253681203020946|-0.0165359323607294|1|0|False|1|1
45994|[2-ethyl-4-(methylcarbamoyloxy)phenyl]-trimethylazanium|CCc1cc(OC(=O)NC)ccc1[N+](C)(C)C|17|237.323|2.1639|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8181279472312687|0.2778390128290133|2.8253681203020946|-0.0165359323607294|1|0|False|1|1
45995|[2-ethyl-5-(methylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CCc1ccc(OC(=O)NC)cc1[N+](C)(C)C|17|237.323|2.1639|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8181279472312687|0.2778390128290133|2.8233496587636324|-0.0355606849529118|1|0|False|1|1
45996|[2-ethyl-5-(methylcarbamoyloxy)phenyl]-trimethylazanium|CCc1ccc(OC(=O)NC)cc1[N+](C)(C)C|17|237.323|2.1639|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8181279472312687|0.2778390128290133|2.8233496587636324|-0.0355606849529118|1|0|False|1|1
45997|[2-ethyl-4-(piperidine-1-carbonyloxy)phenyl]-trimethylazanium;iodide|CCc1cc(OC(=O)N2CCCCC2)ccc1[N+](C)(C)C|21|291.415|3.4304000000000023|29.54|2|0|0.5882352941176471|3|2|1|21|0|0.7985322029696198|0.2342972287294724|2.602338315392382|-0.503433377217157|1|0|False|1|1
45998|[2-ethyl-4-(piperidine-1-carbonyloxy)phenyl]-trimethylazanium|CCc1cc(OC(=O)N2CCCCC2)ccc1[N+](C)(C)C|21|291.415|3.4304000000000023|29.54|2|0|0.5882352941176471|3|2|1|21|0|0.7985322029696198|0.2342972287294724|2.602338315392382|-0.503433377217157|1|0|False|1|1
46001|[2-(dimethylcarbamoyloxy)phenyl]methyl-diethyl-methylazanium;iodide|CC[N+](C)(CC)Cc1ccccc1OC(=O)N(C)C|19|265.377|2.7334000000000014|29.54|2|0|0.5333333333333333|5|1|1|19|0|0.7661394038499452|0.2448587549327031|2.659857088320898|-0.308368022330542|1|0|False|1|1
46002|[2-(dimethylcarbamoyloxy)phenyl]methyl-diethyl-methylazanium|CC[N+](C)(CC)Cc1ccccc1OC(=O)N(C)C|19|265.377|2.7334000000000014|29.54|2|0|0.5333333333333333|5|1|1|19|0|0.7661394038499452|0.2448587549327031|2.659857088320898|-0.308368022330542|1|0|False|1|1
46005|trimethyl-[[3-(methylcarbamoyloxy)phenyl]methyl]azanium;iodide|CNC(=O)Oc1cccc(C[N+](C)(C)C)c1|16|223.296|1.611|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7905844605416101|0.2713002731107787|2.449669047799137|-0.0484806627928125|1|0|False|1|1
46006|trimethyl-[[3-(methylcarbamoyloxy)phenyl]methyl]azanium|CNC(=O)Oc1cccc(C[N+](C)(C)C)c1|16|223.296|1.611|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7905844605416101|0.2713002731107787|2.449669047799137|-0.0484806627928125|1|0|False|1|1
46007|trimethyl-[[2-[methyl(methylcarbamoyl)carbamoyl]oxyphenyl]methyl]azanium;iodide|CNC(=O)N(C)C(=O)Oc1ccccc1C[N+](C)(C)C|20|280.348|1.6628|58.64|3|1|0.4285714285714285|3|1|1|20|0|0.8567205607631461|0.3925930305369423|2.749337856349348|-0.260785674667205|1|0|False|1|1
46008|trimethyl-[[2-[methyl(methylcarbamoyl)carbamoyl]oxyphenyl]methyl]azanium|CNC(=O)N(C)C(=O)Oc1ccccc1C[N+](C)(C)C|20|280.348|1.6628|58.64|3|1|0.4285714285714285|3|1|1|20|0|0.8567205607631461|0.3925930305369423|2.749337856349348|-0.260785674667205|1|0|False|1|1
46009|[2-butyl-4-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CCCCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|20|279.404|3.2863000000000024|29.54|2|0|0.5625|5|1|1|20|0|0.7740886899468872|0.2496629083848242|2.7521227620097264|-0.1806633418605099|1|0|False|1|1
46010|[2-butyl-4-(dimethylcarbamoyloxy)phenyl]-trimethylazanium|CCCCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|20|279.404|3.2863000000000024|29.54|2|0|0.5625|5|1|1|20|0|0.7740886899468872|0.2496629083848242|2.7521227620097264|-0.1806633418605099|1|0|False|1|1
46011|[5-tert-butyl-2-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CN(C)C(=O)Oc1ccc(C(C)(C)C)cc1[N+](C)(C)C|20|279.404|3.241200000000002|29.540000000000003|2|0|0.5625|2|1|1|20|0|0.7778187996202197|0.2139054147140524|2.783182763717228|-0.501455109792175|1|0|False|1|1
46012|[5-tert-butyl-2-(dimethylcarbamoyloxy)phenyl]-trimethylazanium|CN(C)C(=O)Oc1ccc(C(C)(C)C)cc1[N+](C)(C)C|20|279.404|3.241200000000002|29.540000000000003|2|0|0.5625|2|1|1|20|0|0.7778187996202197|0.2139054147140524|2.783182763717228|-0.501455109792175|1|0|False|1|1
46013|[2-butyl-4-(methylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CCCCc1cc(OC(=O)NC)ccc1[N+](C)(C)C|19|265.377|2.944100000000001|38.33|2|1|0.5333333333333333|5|1|1|19|0|0.8312657083542785|0.3120365848270112|2.762967495560716|0.1210521253692421|1|0|False|1|1
46014|[2-butyl-4-(methylcarbamoyloxy)phenyl]-trimethylazanium|CCCCc1cc(OC(=O)NC)ccc1[N+](C)(C)C|19|265.377|2.944100000000001|38.33|2|1|0.5333333333333333|5|1|1|19|0|0.8312657083542785|0.3120365848270112|2.762967495560716|0.1210521253692421|1|0|False|1|1
46017|[3-[bis(2-chloroethyl)carbamoyloxy]-2-methyl-5-propan-2-ylphenyl]-trimethylazanium;chloride|Cc1c(OC(=O)N(CCCl)CCCl)cc(C(C)C)cc1[N+](C)(C)C|24|376.3480000000001|4.593520000000004|29.54|2|0|0.6111111111111112|7|1|1|24|0|0.5144737510447611|0.2772864635153791|3.15377126552848|-0.0177832233293375|1|0|False|1|1
46018|[3-[bis(2-chloroethyl)carbamoyloxy]-2-methyl-5-propan-2-ylphenyl]-trimethylazanium|Cc1c(OC(=O)N(CCCl)CCCl)cc(C(C)C)cc1[N+](C)(C)C|24|376.3480000000001|4.593520000000004|29.54|2|0|0.6111111111111112|7|1|1|24|0|0.5144737510447611|0.2772864635153791|3.15377126552848|-0.0177832233293375|1|0|False|1|1
46019|[3-(dimethylcarbamoyloxy)-2-methyl-5-propan-2-ylphenyl]-trimethylazanium;iodide|Cc1c(OC(=O)N(C)C)cc(C(C)C)cc1[N+](C)(C)C|20|279.40400000000005|3.3755200000000025|29.54|2|0|0.5625|3|1|1|20|0|0.7938896283120058|0.2312099193583754|2.8911203202783167|-0.1448672374688099|1|0|False|1|1
46020|[3-(dimethylcarbamoyloxy)-2-methyl-5-propan-2-ylphenyl]-trimethylazanium|Cc1c(OC(=O)N(C)C)cc(C(C)C)cc1[N+](C)(C)C|20|279.40400000000005|3.3755200000000025|29.54|2|0|0.5625|3|1|1|20|0|0.7938896283120058|0.2312099193583754|2.8911203202783167|-0.1448672374688099|1|0|False|1|1
46021|[4-chloro-3-(methylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CNC(=O)Oc1cc([N+](C)(C)C)ccc1Cl|16|243.714|2.2549|38.33|2|1|0.3636363636363636|2|1|1|16|0|0.8095662696894562|0.2591981969849319|2.763294629194487|-0.2208814228916063|1|0|False|1|1
46022|[4-chloro-3-(methylcarbamoyloxy)phenyl]-trimethylazanium|CNC(=O)Oc1cc([N+](C)(C)C)ccc1Cl|16|243.714|2.2549|38.33|2|1|0.3636363636363636|2|1|1|16|0|0.8095662696894562|0.2591981969849319|2.763294629194487|-0.2208814228916063|1|0|False|1|1
46023|dimethyl-[4-(methylcarbamoyloxy)-2-propan-2-ylphenyl]-prop-2-enylazanium;bromide|C=CC[N+](C)(C)c1ccc(OC(=O)NC)cc1C(C)C|20|277.38800000000003|3.281100000000002|38.33|2|1|0.4375|5|1|1|20|0|0.6623238632220135|0.3168683385211607|3.1524176821838905|0.213181276074375|1|0|False|1|1
46024|dimethyl-[4-(methylcarbamoyloxy)-2-propan-2-ylphenyl]-prop-2-enylazanium|C=CC[N+](C)(C)c1ccc(OC(=O)NC)cc1C(C)C|20|277.38800000000003|3.281100000000002|38.33|2|1|0.4375|5|1|1|20|0|0.6623238632220135|0.3168683385211607|3.1524176821838905|0.213181276074375|1|0|False|1|1
46025|[4-(dimethylcarbamoyloxy)-2-propan-2-ylphenyl]-ethyl-dimethylazanium;iodide|CC[N+](C)(C)c1ccc(OC(=O)N(C)C)cc1C(C)C|20|279.404|3.457200000000002|29.54|2|0|0.5625|4|1|1|20|0|0.7899733356172568|0.2438371757254397|2.950297748054158|-0.2864768975593451|1|0|False|1|1
46026|[4-(dimethylcarbamoyloxy)-2-propan-2-ylphenyl]-ethyl-dimethylazanium|CC[N+](C)(C)c1ccc(OC(=O)N(C)C)cc1C(C)C|20|279.404|3.457200000000002|29.54|2|0|0.5625|4|1|1|20|0|0.7899733356172568|0.2438371757254397|2.950297748054158|-0.2864768975593451|1|0|False|1|1
46027|[4-(dimethylcarbamoyloxy)-2-propan-2-ylphenyl]-trimethylazanium;chloride|CC(C)c1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|19|265.37699999999995|3.0671000000000017|29.54|2|0|0.5333333333333333|3|1|1|19|0|0.7860779458210913|0.2272788204031756|2.8082410942309526|-0.2886094546955736|1|0|False|1|1
46028|trimethyl-[4-(methylcarbamoyloxy)-2-propan-2-ylphenyl]azanium;chloride|CNC(=O)Oc1ccc([N+](C)(C)C)c(C(C)C)c1|18|251.35|2.7249000000000008|38.33|2|1|0.5|3|1|1|18|0|0.8388272300219638|0.2839280073226288|2.82631035234216|0.0238709766672166|1|0|False|1|1
46029|trimethyl-[4-(methylcarbamoyloxy)-2-propan-2-ylphenyl]azanium|CNC(=O)Oc1ccc([N+](C)(C)C)c(C(C)C)c1|18|251.35|2.7249000000000008|38.33|2|1|0.5|3|1|1|18|0|0.8388272300219638|0.2839280073226288|2.82631035234216|0.0238709766672166|1|0|False|1|1
46032|ethyl-[4-[4-[ethyl(dimethyl)azaniumyl]butyl]phenyl]-dimethylazanium;diiodide|CC[N+](C)(C)CCCCc1ccc([N+](C)(C)CC)cc1|20|278.484|3.692400000000003|0.0|0|0|0.6666666666666666|8|1|1|20|0|0.5023860541384673|0.2223803702033071|2.9882183594940024|0.383102079074435|1|0|True|1|1
46033|ethyl-[4-[4-[ethyl(dimethyl)azaniumyl]butyl]phenyl]-dimethylazanium|CC[N+](C)(C)CCCCc1ccc([N+](C)(C)CC)cc1|20|278.484|3.692400000000003|0.0|0|0|0.6666666666666666|8|1|1|20|0|0.5023860541384673|0.2223803702033071|2.9882183594940024|0.383102079074435|1|0|True|1|1
46034|ethyl-[3-[4-[ethyl(dimethyl)azaniumyl]phenyl]propyl]-dimethylazanium;diiodide|CC[N+](C)(C)CCCc1ccc([N+](C)(C)CC)cc1|19|264.457|3.3023000000000016|0.0|0|0|0.6470588235294118|7|1|1|19|0|0.6629385298025297|0.2261151383545372|3.049740346239449|0.3106700843255106|1|0|True|1|1
46035|ethyl-[3-[4-[ethyl(dimethyl)azaniumyl]phenyl]propyl]-dimethylazanium|CC[N+](C)(C)CCCc1ccc([N+](C)(C)CC)cc1|19|264.457|3.3023000000000016|0.0|0|0|0.6470588235294118|7|1|1|19|0|0.6629385298025297|0.2261151383545372|3.049740346239449|0.3106700843255106|1|0|True|1|1
46038|ethyl-dimethyl-[3-(methylcarbamoyloxy)phenyl]azanium;iodide|CC[N+](C)(C)c1cccc(OC(=O)NC)c1|16|223.296|1.9916|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7957887226200779|0.2730764817228615|2.8925817490513737|0.0653848770209999|1|0|False|1|1
46039|ethyl-dimethyl-[3-(methylcarbamoyloxy)phenyl]azanium|CC[N+](C)(C)c1cccc(OC(=O)NC)c1|16|223.296|1.9916|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7957887226200779|0.2730764817228615|2.8925817490513737|0.0653848770209999|1|0|False|1|1
46068|dimethyl-[6-(methylcarbamoyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium;bromide|CNC(=O)Oc1ccc2c(c1)CCCC2[NH+](C)C|18|249.33399999999995|0.9267|42.77|2|2|0.5|2|2|1|18|2|0.8185044759731143|0.265325121435538|3.8241258815266574|0.1064403015034999|1|0|False|1|1
46079|dimethyl-[3-(phenylcarbamoyloxy)phenyl]azanium;chloride|C[NH+](C)c1cccc(OC(=O)Nc2ccccc2)c1|19|257.313|2.0735|42.77|2|2|0.1333333333333333|3|2|2|19|0|0.8836876068090785|0.4172672651324131|2.8434027896783647|-0.8592742192433049|1|0|False|1|1
46088|ethyl-[4-[2-[ethyl(dimethyl)azaniumyl]ethyl]phenyl]-dimethylazanium;diiodide|CC[N+](C)(C)CCc1ccc([N+](C)(C)CC)cc1|18|250.43|2.912200000000001|0.0|0|0|0.625|6|1|1|18|0|0.6810978016621789|0.222569320166504|3.1171933106073|0.4325271202855945|1|0|True|1|1
46089|ethyl-[4-[2-[ethyl(dimethyl)azaniumyl]ethyl]phenyl]-dimethylazanium|CC[N+](C)(C)CCc1ccc([N+](C)(C)CC)cc1|18|250.43|2.912200000000001|0.0|0|0|0.625|6|1|1|18|0|0.6810978016621789|0.222569320166504|3.1171933106073|0.4325271202855945|1|0|True|1|1
46090|1-[4-methoxy-3-(methylcarbamoyloxy)phenyl]ethyl-dimethylazanium;chloride|CNC(=O)Oc1cc(C(C)[NH+](C)C)ccc1OC|18|253.322|0.6189000000000004|52.0|3|2|0.4615384615384615|4|1|1|18|2|0.8268057340513617|0.3879438007559694|3.610371381526658|0.1017054206694333|1|0|False|1|1
46092|dimethyl-[1-[3-(methylcarbamoyloxy)phenyl]ethyl]azanium;chloride|CNC(=O)Oc1cccc(C(C)[NH+](C)C)c1|16|223.296|0.6103000000000001|42.77|2|2|0.4166666666666667|3|1|1|16|2|0.7882043787125088|0.2767777463098507|3.688023639290946|-0.3387522833900936|1|0|False|1|1
46094|dimethyl-[2-[3-(methylcarbamoyloxy)phenyl]ethyl]azanium;chloride|CNC(=O)Oc1cccc(CC[NH+](C)C)c1|16|223.296|0.0918000000000005|42.77|2|2|0.4166666666666667|4|1|1|16|0|0.7595856139292962|0.2882751802435312|3.2341477760476325|-0.1863145263465|1|0|False|1|1
46096|dimethyl-[2-[4-(methylcarbamoyloxy)phenyl]ethyl]azanium;chloride|CNC(=O)Oc1ccc(CC[NH+](C)C)cc1|16|223.296|0.0918000000000005|42.77|2|2|0.4166666666666667|4|1|1|16|0|0.7595856139292962|0.2882751802435312|3.146199524299381|-0.0607745303268374|1|0|False|1|1
46098|dimethyl-[1-[5-methyl-2-(methylcarbamoyloxy)phenyl]ethyl]azanium;chloride|CNC(=O)Oc1ccc(C)cc1C(C)[NH+](C)C|17|237.323|0.91872|42.77|2|2|0.4615384615384615|3|1|1|17|2|0.8206557325913976|0.2828632497771016|3.737892729682991|-0.2342217688200941|1|0|False|1|1
46100|dimethyl-[[4-methyl-2-(methylcarbamoyloxy)phenyl]methyl]azanium;chloride|CNC(=O)Oc1cc(C)ccc1C[NH+](C)C|16|223.296|0.3577199999999996|42.77|2|2|0.4166666666666667|3|1|1|16|0|0.7766355837502126|0.2751558876518955|3.381615022754413|-0.1782515722008249|1|0|False|1|1
46102|dimethyl-[[5-methyl-2-(methylcarbamoyloxy)phenyl]methyl]azanium;chloride|CNC(=O)Oc1ccc(C)cc1C[NH+](C)C|16|223.296|0.3577200000000005|42.77|2|2|0.4166666666666667|3|1|1|16|0|0.7766355837502126|0.2751558876518955|3.3474568832195297|-0.1959245697183187|1|0|False|1|1
46104|dimethyl-[1-[4-(methylcarbamoyloxy)phenyl]ethyl]azanium;chloride|CNC(=O)Oc1ccc(C(C)[NH+](C)C)cc1|16|223.296|0.6103000000000001|42.77|2|2|0.4166666666666667|3|1|1|16|2|0.7882043787125088|0.2767777463098507|3.616587145552127|-0.1293121652825937|1|0|False|1|1
46108|dimethyl-[1-[2-(methylcarbamoyloxy)phenyl]propyl]azanium;chloride|CCC(c1ccccc1OC(=O)NC)[NH+](C)C|17|237.323|1.0004|42.77|2|2|0.4615384615384615|4|1|1|17|2|0.8201851759087153|0.2987293886895059|3.799866977174631|-0.1232159819970647|1|0|False|1|1
46110|dimethyl-[1-[3-(methylcarbamoyloxy)phenyl]propyl]azanium;chloride|CCC(c1cccc(OC(=O)NC)c1)[NH+](C)C|17|237.323|1.0004000000000004|42.77|2|2|0.4615384615384615|4|1|1|17|2|0.8201851759087153|0.2987293886895059|3.782763967141185|-0.3272533792624116|1|0|False|1|1
46112|dimethyl-[3-[4-(methylcarbamoyloxy)phenyl]propyl]azanium;chloride|CNC(=O)Oc1ccc(CCC[NH+](C)C)cc1|17|237.32299999999995|0.4819000000000002|42.77|2|2|0.4615384615384615|5|1|1|17|0|0.7821084963483018|0.3025454641283233|3.093057743870016|0.0156827116568588|1|0|False|1|1
46114|dimethyl-[[3-(methylcarbamoyloxy)phenyl]methyl]azanium;chloride|CNC(=O)Oc1cccc(C[NH+](C)C)c1|15|209.269|0.0493000000000001|42.77|2|2|0.3636363636363636|3|1|1|15|0|0.7383985520585689|0.2693129751116123|3.295641561580654|-0.3043109870341333|1|0|False|1|1
46116|dimethyl-[[4-(methylcarbamoyloxy)phenyl]methyl]azanium;chloride|CNC(=O)Oc1ccc(C[NH+](C)C)cc1|15|209.269|0.0493000000000001|42.77|2|2|0.3636363636363636|3|1|1|15|0|0.7383985520585689|0.2693129751116123|3.219312105670709|-0.1180722442142|1|0|False|1|1
46118|dimethyl-[2-methyl-5-(methylcarbamoyloxy)phenyl]azanium;chloride|CNC(=O)Oc1ccc(C)c([NH+](C)C)c1|15|209.269|0.4892199999999998|42.77|2|2|0.3636363636363636|2|1|1|15|0|0.744111991039237|0.2519101269514028|3.520473888034685|-0.2392905388558666|1|0|False|1|1
46119|dimethyl-[[3-methyl-2-(methylcarbamoyloxy)phenyl]methyl]azanium;chloride|CNC(=O)Oc1c(C)cccc1C[NH+](C)C|16|223.296|0.3577199999999996|42.77|2|2|0.4166666666666667|3|1|1|16|0|0.7766355837502126|0.2751558876518955|3.43934704422132|-0.2178481339463375|1|0|False|1|1
46121|[2,4-dimethyl-5-(methylcarbamoyloxy)phenyl]-dimethylazanium;chloride|CNC(=O)Oc1cc([NH+](C)C)c(C)cc1C|16|223.296|0.7976399999999997|42.77|2|2|0.4166666666666667|2|1|1|16|0|0.7784547717391612|0.2573619212683131|3.6378111127109705|-0.1309788610901687|1|0|False|1|1
46126|dibutyl-methyl-[3-(methylcarbamoyloxy)phenyl]azanium;iodide|CCCC[N+](C)(CCCC)c1cccc(OC(=O)NC)c1|21|293.431|3.9421000000000026|38.33|2|1|0.5882352941176471|8|1|1|21|0|0.7372026054654809|0.3145640408501381|2.831950516983893|0.1292352402850476|1|0|False|1|1
46127|dibutyl-methyl-[3-(methylcarbamoyloxy)phenyl]azanium|CCCC[N+](C)(CCCC)c1cccc(OC(=O)NC)c1|21|293.431|3.9421000000000026|38.33|2|1|0.5882352941176471|8|1|1|21|0|0.7372026054654809|0.3145640408501381|2.831950516983893|0.1292352402850476|1|0|False|1|1
46151|N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)c1ccccc1)CC2|34|461.5140000000002|4.165500000000003|83.09|6|1|0.2592592592592592|6|4|3|34|2|0.5934912471968553|0.9038341804934034|2.851373105650067|0.3673832363068381|1|1|False|1|1
46154|2-decyl-5-methylphenol|CCCCCCCCCCc1ccc(C)cc1O|18|248.41|5.383820000000006|20.23|1|1|0.6470588235294118|9|1|1|18|0|0.5813077878140486|0.1914578167622231|1.8173104486163485|0.3318230979085334|0|0|False|1|1
46155|4-chloro-2-[[5-[(5-chloro-2-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]phenol|Cc1cc(C)c(Cc2cc(Cl)ccc2O)cc1Cc1cc(Cl)ccc1O|26|387.30600000000015|6.203040000000006|40.46|2|2|0.1818181818181818|4|3|3|26|0|0.5593594061973433|0.5480615484151481|2.336350643309814|-0.1547466896639731|0|0|False|1|1
46160|2-heptyl-5-methylphenol|CCCCCCCc1ccc(C)cc1O|15|206.329|4.213520000000004|20.23|1|1|0.5714285714285714|6|1|1|15|0|0.69105797111645|0.2136780621978897|1.7632693825401802|0.39818771749024|1|0|False|1|1
46161|1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1|26|354.45000000000005|2.451100000000001|53.010000000000005|5|1|0.3809523809523809|7|3|2|26|2|0.774306937760761|0.7750993743993353|2.2938457911522505|-1.2350256618316529|1|0|False|1|1
46162|1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methylphenyl]ethanone|CC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)c(C)c1|27|368.4770000000001|2.759520000000001|53.010000000000005|5|1|0.4090909090909091|7|3|2|27|2|0.7618819046321467|0.7873146324251143|2.402696165624514|-1.2511452475693217|1|0|False|1|1
46163|1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone|CC(=O)c1cccc(OCC(O)CN2CCCCC2)c1|20|277.3639999999999|2.1148|49.77|4|1|0.5625|6|2|1|20|2|0.8091860753547151|0.4807857746666149|2.3157654250152504|-1.1210984566014035|1|0|False|1|1
46164|1-[3-[2-hydroxy-3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone|CC(=O)c1cccc(OCC(O)CN2CCN(c3ccc(C)cc3)CC2)c1|27|368.4770000000001|2.759520000000001|53.010000000000005|5|1|0.4090909090909091|7|3|2|27|2|0.7618819046321467|0.7873146324251143|2.400464597192945|-1.372681097186147|1|0|True|1|1
46165|1-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone|CC(=O)c1ccccc1OCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1|30|422.44700000000006|3.469900000000002|53.010000000000005|5|1|0.4090909090909091|7|3|2|30|2|0.6929152963914048|0.8218537107672745|2.612505675086121|-1.443813887840706|1|0|False|1|1
46166|1-[3-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone;dihydrochloride|CC(=O)c1cccc(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1|30|422.44700000000006|3.469900000000002|53.010000000000005|5|1|0.4090909090909091|7|3|2|30|2|0.6929152963914048|0.8218537107672745|2.6022891915696373|-1.5125375758905324|1|0|False|1|1
46167|1-[3-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone|CC(=O)c1cccc(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1|30|422.44700000000006|3.469900000000002|53.010000000000005|5|1|0.4090909090909091|7|3|2|30|2|0.6929152963914048|0.8218537107672745|2.6022891915696373|-1.5125375758905324|1|0|False|1|1
46175|1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone|CC(=O)c1ccccc1OCC(O)CN1CCN(c2ccccc2Cl)CC1|27|388.8950000000001|3.1045000000000016|53.010000000000005|5|1|0.3809523809523809|7|3|2|27|2|0.7384834023695568|0.8022427584353913|2.457194267522615|-1.3416898456990434|1|0|False|1|1
46176|1-(3,5-dibromo-2,4,6-trihydroxyphenyl)ethanone|CC(=O)c1c(O)c(Br)c(O)c(Br)c1O|14|325.94|2.531|77.76|4|3|0.125|1|1|1|14|0|0.6933056682266441|0.3935980436817752|2.872748277999829|0.7798858000459216|1|0|False|1|1
46178|[3-(2-acetylphenoxy)-2-hydroxypropyl]-di(propan-2-yl)azanium;chloride|CC(=O)c1ccccc1OCC(O)C[NH+](C(C)C)C(C)C|21|294.415|1.3305999999999996|50.97|3|2|0.5882352941176471|8|1|1|21|2|0.7113046461897399|0.4088620943798103|3.586937900142736|-0.2584258075773176|1|0|False|1|1
46179|1-[2-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]phenyl]ethanone|CC(=O)c1ccccc1OCC(O)CN(C(C)C)C(C)C|21|293.407|2.747700000000001|49.77|4|1|0.5882352941176471|8|1|1|21|2|0.7488039373865093|0.4755898826094121|2.652433779263617|-0.7539157218123177|1|0|False|1|1
46180|[3-(3-acetylphenoxy)-2-hydroxypropyl]-di(propan-2-yl)azanium;chloride|CC(=O)c1cccc(OCC(O)C[NH+](C(C)C)C(C)C)c1|21|294.415|1.3305999999999998|50.97|3|2|0.5882352941176471|8|1|1|21|2|0.7113046461897399|0.4088620943798103|3.571613174868012|-0.3903206379996414|1|0|False|1|1
46181|1-[3-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]phenyl]ethanone|CC(=O)c1cccc(OCC(O)CN(C(C)C)C(C)C)c1|21|293.407|2.747700000000001|49.77|4|1|0.5882352941176471|8|1|1|21|2|0.7488039373865093|0.4755898826094121|2.6371090539888904|-0.8858105522346416|1|0|False|1|1
46182|1-[3-[3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;dihydrochloride|COc1ccc(N2CCN(CC(O)COc3cccc(C(C)=O)c3)CC2)cc1OC|30|414.5020000000002|2.468300000000001|71.47|7|1|0.4347826086956521|9|3|2|30|2|0.6322259169249624|0.6081552096781537|2.520997375150761|-1.1241255775166556|1|0|True|1|1
46183|1-[3-[3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone|COc1ccc(N2CCN(CC(O)COc3cccc(C(C)=O)c3)CC2)cc1OC|30|414.5020000000002|2.468300000000001|71.47|7|1|0.4347826086956521|9|3|2|30|2|0.6322259169249624|0.6081552096781537|2.520997375150761|-1.1241255775166556|1|0|True|1|1
46184|1-[3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cccc(OCC(O)CN2CCC(O)(c3ccccc3)CC2)c1|27|369.46100000000007|2.6125000000000007|70.0|5|2|0.4090909090909091|7|3|2|27|2|0.7344570526955776|0.8350061776378273|2.6384584033867498|-0.6510145994753839|1|0|False|1|1
46185|1-[2-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-ium-1-yl)propoxy]phenyl]ethanone;chloride|CC(=O)c1ccccc1OCC(O)C[NH+]1CCC(O)(c2ccccc2)CC1|27|370.4690000000001|1.1954|71.2|4|3|0.4090909090909091|7|3|2|27|2|0.6406767724439175|0.714357024901888|3.694396665125012|-0.0248901971363914|1|0|False|1|1
46186|1-[2-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccccc1OCC(O)CN1CCC(O)(c2ccccc2)CC1|27|369.46100000000007|2.6125000000000007|70.0|5|2|0.4090909090909091|7|3|2|27|2|0.7344570526955776|0.8350061776378273|2.6496036581320066|-0.5308997821357617|1|0|False|1|1
46187|1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone|COc1ccccc1N1CCN(CC(O)COc2ccccc2C(C)=O)CC1|28|384.4760000000001|2.4597000000000007|62.24|6|1|0.4090909090909091|8|3|2|28|2|0.7057582340159486|0.7423819580047083|2.4514006155820223|-1.0912041654619349|1|0|False|1|1
46188|1-[3-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone|COc1ccccc1N1CCN(CC(O)COc2cccc(C(C)=O)c2)CC1|28|384.4760000000001|2.4597000000000007|62.24|6|1|0.4090909090909091|8|3|2|28|2|0.7057582340159486|0.7423819580047083|2.440673307889714|-1.2338391441962386|1|0|False|1|1
46190|1-[2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone;dihydrochloride|COc1cccc(N2CCN(CC(O)COc3ccccc3C(C)=O)CC2)c1|28|384.47600000000017|2.4597000000000007|62.24|6|1|0.4090909090909091|8|3|2|28|2|0.7057582340159486|0.7423819580047083|2.4701465771204827|-1.238033941590435|1|0|False|1|1
46191|1-[2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone|COc1cccc(N2CCN(CC(O)COc3ccccc3C(C)=O)CC2)c1|28|384.47600000000017|2.4597000000000007|62.24|6|1|0.4090909090909091|8|3|2|28|2|0.7057582340159486|0.7423819580047083|2.4701465771204827|-1.238033941590435|1|0|False|1|1
46192|1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone;dihydrochloride|COc1ccccc1N1CCN(CC(O)COc2ccccc2C(C)=O)CC1|28|384.4760000000001|2.4597000000000007|62.24|6|1|0.4090909090909091|8|3|2|28|2|0.7057582340159486|0.7423819580047083|2.4514006155820223|-1.0912041654619349|1|0|False|1|1
46195|1-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone;dihydrochloride|CC(=O)c1ccccc1OCC(O)CN1CCN(C)CC1|21|292.379|0.8762999999999999|53.010000000000005|5|1|0.5625|6|2|1|21|2|0.7888155445454387|0.5022526768148098|2.412178242850876|-1.0612008490235796|1|0|False|1|1
46196|1-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccccc1OCC(O)CN1CCN(C)CC1|21|292.379|0.8762999999999999|53.010000000000005|5|1|0.5625|6|2|1|21|2|0.7888155445454387|0.5022526768148098|2.412178242850876|-1.0612008490235796|1|0|False|1|1
46197|1-[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone;dihydrochloride|CC(=O)c1cccc(OCC(O)CN2CCN(C)CC2)c1|21|292.379|0.8762999999999999|53.010000000000005|5|1|0.5625|6|2|1|21|2|0.7888155445454387|0.5022526768148098|2.3976327408952045|-1.1930956794459031|1|0|False|1|1
46198|1-[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cccc(OCC(O)CN2CCN(C)CC2)c1|21|292.379|0.8762999999999999|53.010000000000005|5|1|0.5625|6|2|1|21|2|0.7888155445454387|0.5022526768148098|2.3976327408952045|-1.1930956794459031|1|0|False|1|1
46199|1-[3-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]ethanone|CC(=O)c1cccc(OCC(O)CN2CCOCC2)c1|20|279.336|0.9610999999999998|59.0|5|1|0.5333333333333333|6|2|1|20|2|0.7860682033582329|0.5076393493929766|2.395312793436302|-1.354902714385148|1|0|False|1|1
46200|[3-(3-acetylphenoxy)-2-hydroxypropyl]-(2-phenylethyl)azanium;chloride|CC(=O)c1cccc(OCC(O)C[NH2+]CCc2ccccc2)c1|23|314.4049999999999|1.4349999999999998|63.14|3|2|0.3157894736842105|9|2|2|23|2|0.5436276850939178|0.548925525511823|3.183437249487598|-0.4289932098472335|1|0|False|1|1
46201|1-[3-[2-hydroxy-3-(2-phenylethylamino)propoxy]phenyl]ethanone|CC(=O)c1cccc(OCC(O)CNCCc2ccccc2)c1|23|313.39699999999993|2.4612000000000007|58.56|4|2|0.3157894736842105|9|2|2|23|2|0.5514049942584682|0.6389014224762432|2.2758575292078778|-0.6551013859682766|1|0|False|1|1
46202|2-[6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]-1-phenylethanone;hydrochloride|CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1|25|337.463|4.236000000000003|40.540000000000006|3|1|0.4090909090909091|6|3|2|25|6|0.8017961908546781|0.5995670899479938|3.1094035318615134|0.5058530051083641|1|0|False|1|1
46203|1-[2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1|26|354.45000000000005|2.4511000000000003|53.010000000000005|5|1|0.3809523809523809|7|3|2|26|2|0.774306937760761|0.7750993743993353|2.355169483459944|-1.1864864398900452|1|0|False|1|1
46210|cyclohexyl-phenyl-pyridin-1-ium-3-ylmethanol;chloride|OC(c1ccccc1)(c1ccc[nH+]c1)C1CCCCC1|20|268.38|3.316900000000002|34.370000000000005|1|1|0.3888888888888889|3|3|2|20|2|0.9101398204919284|0.3329596614922626|3.5669088271973672|0.09542083486312|1|0|False|1|1
46211|cyclohexyl-phenyl-pyridin-3-ylmethanol|OC(c1ccccc1)(c1cccnc1)C1CCCCC1|20|267.372|3.897800000000003|33.120000000000005|2|1|0.3888888888888889|3|3|2|20|2|0.9146226161186884|0.3959491963571168|2.586866323937916|-0.44452858508963|1|0|False|1|1
46213|(1-hydroxy-1-phenylpropan-2-yl)-pentylazanium;chloride|CCCCC[NH2+]C(C)C(O)c1ccccc1|16|222.35200000000003|1.8621|36.84|1|2|0.5714285714285714|7|1|1|16|4|0.6788908615431073|0.2476397036846702|3.723313289575557|0.1863521444627874|1|0|False|1|1
46214|2-(pentylamino)-1-phenylpropan-1-ol|CCCCCNC(C)C(O)c1ccccc1|16|221.344|2.888300000000001|32.26|2|2|0.5714285714285714|7|1|1|16|4|0.6938807134453637|0.2905327568507215|2.5446948280370947|0.0381477681838875|1|0|False|1|1
46218|2-[2-[(4-chlorophenyl)methyl]-2-methylhydrazinyl]ethanamine|CN(Cc1ccc(Cl)cc1)NCCN|14|213.712|1.2351|41.29|3|2|0.4|5|1|1|14|0|0.7235753574593536|0.3644605992607588|2.4974415324376995|-1.0119577980547427|1|0|False|1|1
46221|2-chloro-N-[(3-chlorophenyl)methyl]-N-ethylethanamine|CCN(CCCl)Cc1cccc(Cl)c1|14|232.154|3.4007000000000023|3.24|1|0|0.4545454545454545|5|1|1|14|0|0.7030263884115798|0.240930423826179|1.9460628342128488|-1.9741550621613424|1|0|False|1|1
46223|2-chloro-N-[(4-chlorophenyl)methyl]-N-ethylethanamine|CCN(CCCl)Cc1ccc(Cl)cc1|14|232.154|3.4007000000000023|3.24|1|0|0.4545454545454545|5|1|1|14|0|0.7030263884115798|0.240930423826179|1.855626147822317|-1.589575517712129|1|0|False|1|1
46224|benzyl-(2-chloroethyl)-[1-(2-propan-2-ylphenoxy)propan-2-yl]azanium;chloride|CC(C)c1ccccc1OCC(C)[NH+](CCCl)Cc1ccccc1|24|346.922|3.901200000000002|13.670000000000002|1|1|0.4285714285714285|9|2|2|24|4|0.6797234993683341|0.2754316916984403|3.776264043556609|-0.337215341443357|1|0|False|1|1
46225|N-benzyl-N-(2-chloroethyl)-1-(2-propan-2-ylphenoxy)propan-2-amine|CC(C)c1ccccc1OCC(C)N(CCCl)Cc1ccccc1|24|345.914|5.318300000000005|12.47|2|0|0.4285714285714285|9|2|2|24|2|0.5702548211361834|0.2711187434697545|2.574535874909376|-0.6330306748483988|0|0|False|1|1
46226|2-chloroethyl-ethyl-[(4-ethylphenyl)methyl]azanium;chloride|CCc1ccc(C[NH+](CC)CCCl)cc1|15|226.771|1.8926|4.44|0|1|0.5384615384615384|6|1|1|15|2|0.7071869062205463|0.2554961262967674|3.9448120138990994|-0.3212391493211867|1|0|False|1|1
46227|2-chloro-N-ethyl-N-[(4-ethylphenyl)methyl]ethanamine|CCc1ccc(CN(CC)CCCl)cc1|15|225.763|3.309700000000002|3.24|1|0|0.5384615384615384|6|1|1|15|0|0.6718956457499746|0.2413453318400072|1.8767023495731472|-1.3434486808957866|1|0|False|1|1
46228|benzyl-(2-chloroethyl)-[2-(2-ethylphenoxy)ethyl]azanium;chloride|CCc1ccccc1OCC[NH+](CCCl)Cc1ccccc1|22|318.86799999999994|2.951700000000001|13.670000000000002|1|1|0.3684210526315789|9|2|2|22|2|0.7018530896852888|0.2665821922307621|3.516607918490731|-0.4576493173752682|1|0|False|1|1
46229|N-benzyl-N-(2-chloroethyl)-2-(2-ethylphenoxy)ethanamine|CCc1ccccc1OCCN(CCCl)Cc1ccccc1|22|317.8599999999999|4.368800000000004|12.47|2|0|0.3684210526315789|9|2|2|22|0|0.6367824148700577|0.2637217429870415|1.9316252802636795|-1.154593686254768|1|0|False|1|1
46230|2-chloroethyl-[(4-methoxyphenyl)methyl]-methylazanium;chloride|COc1ccc(C[NH+](C)CCCl)cc1|14|214.716|0.9487|13.670000000000002|1|1|0.4545454545454545|5|1|1|14|2|0.7211120134861438|0.1892837043074787|3.8139185678541|-0.1504750947475571|1|0|False|1|1
46231|2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylethanamine|COc1ccc(CN(C)CCCl)cc1|14|213.708|2.3658|12.47|2|0|0.4545454545454545|5|1|1|14|0|0.6967905204107763|0.190967906701684|1.762423780958411|-1.0805364720832713|1|0|False|1|1
46232|benzyl-(2-chloroethyl)-[2-(2-methoxyphenoxy)ethyl]azanium;chloride|COc1ccccc1OCC[NH+](CCCl)Cc1ccccc1|22|320.8399999999999|2.3979|22.9|2|1|0.3333333333333333|9|2|2|22|2|0.7170282687744908|0.3556592391273841|3.418196380029193|-0.246637810564659|1|0|False|1|1
46233|N-benzyl-N-(2-chloroethyl)-2-(2-methoxyphenoxy)ethanamine|COc1ccccc1OCCN(CCCl)Cc1ccccc1|22|319.83199999999994|3.815000000000003|21.700000000000003|3|0|0.3333333333333333|9|2|2|22|0|0.6559281106974834|0.3645842224683254|1.8332137418021404|-0.9435821794441588|1|0|False|1|1
46234|benzyl-(2-chloroethyl)-[2-(4-methoxyphenoxy)ethyl]azanium;chloride|COc1ccc(OCC[NH+](CCCl)Cc2ccccc2)cc1|22|320.84|2.3979|22.9|2|1|0.3333333333333333|9|2|2|22|2|0.7170282687744907|0.3556592391273841|3.3900302742599617|-0.3447873086858545|1|0|False|1|1
46235|N-benzyl-N-(2-chloroethyl)-2-(4-methoxyphenoxy)ethanamine|COc1ccc(OCCN(CCCl)Cc2ccccc2)cc1|22|319.832|3.815000000000003|21.700000000000003|3|0|0.3333333333333333|9|2|2|22|0|0.6559281106974834|0.3645842224683254|1.80504763603291|-1.0417316775653542|1|0|False|1|1
46236|N,N-diethyl-1-(4-phenoxyphenyl)ethanamine|CCN(CC)C(C)c1ccc(Oc2ccccc2)cc1|20|269.388|4.881700000000004|12.47|2|0|0.3333333333333333|6|2|2|20|2|0.7405948391951551|0.2921611207257191|2.2314860727885293|-0.8518660606855699|1|0|False|1|1
46237|[1-(2,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]azanium;chloride|COc1ccc(C(O)C(C)[NH3+])c(OC)c1|15|212.269|0.3675999999999996|66.33|3|2|0.4545454545454545|4|1|1|15|4|0.7573373146692538|0.3866730850472238|3.375599856108064|0.24106644164342|1|0|False|1|1
46238|2-amino-1-(2,4-dimethoxyphenyl)propan-1-ol|COc1ccc(C(O)C(C)N)c(OC)c1|15|211.261|1.0844|64.71000000000001|4|2|0.4545454545454545|4|1|1|15|4|0.781942163264455|0.4545797341723465|2.74657947149268|0.4724938477703866|1|0|False|1|1
46239|[1-(2,5-dimethoxyphenyl)-1-hydroxypropan-2-yl]-dimethylazanium;chloride|COc1ccc(OC)c(C(O)C(C)[NH+](C)C)c1|17|240.323|0.2701999999999998|43.13|3|2|0.5384615384615384|5|1|1|17|4|0.7762234063563214|0.370972157740826|3.784360626837012|0.0526953400118529|1|0|False|1|1
46240|1-(2,5-dimethoxyphenyl)-2-(dimethylamino)propan-1-ol|COc1ccc(OC)c(C(O)C(C)N(C)C)c1|17|239.315|1.6873|41.93|4|1|0.5384615384615384|5|1|1|17|4|0.8486974891513479|0.4348632603022745|2.9146560114523954|0.1081349427518588|1|0|False|1|1
46241|[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-dimethylazanium;chloride|COc1ccc(OC)c(C(O)C[NH+](C)C)c1|16|226.296|-0.1183|43.13|3|2|0.5|5|1|1|16|2|0.7355360430756167|0.3622686844766439|3.55432131370955|-0.1830679624910624|1|0|False|1|1
46242|1-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanol|COc1ccc(OC)c(C(O)CN(C)C)c1|16|225.288|1.2988|41.93|4|1|0.5|5|1|1|16|2|0.8198260026489355|0.425275578644667|2.4412483262319125|-0.6740039145776249|1|0|False|1|1
46243|[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-methylazanium;chloride|C[NH2+]CC(O)c1cc(OC)ccc1OC|15|212.269|-0.0695999999999996|55.30000000000001|3|2|0.4545454545454545|5|1|1|15|2|0.7181232174827775|0.3800652684889866|3.425924745070368|-0.2675390259088|1|0|False|1|1
46244|1-(2,5-dimethoxyphenyl)-2-(methylamino)ethanol|CNCC(O)c1cc(OC)ccc1OC|15|211.261|0.9566|50.72|4|2|0.4545454545454545|5|1|1|15|2|0.7612517015479874|0.4425271047711119|2.3939911615806864|0.0626090826192667|1|0|False|1|1
46245|[2-(2,5-dimethoxyphenyl)-2-hydroxypropyl]azanium;chloride|COc1ccc(OC)c(C(C)(O)C[NH3+])c1|15|212.269|0.1531999999999999|66.33|3|2|0.4545454545454545|4|1|1|15|2|0.746463277544721|0.3847473741026589|3.2458423435694286|0.09265700181736|1|0|False|1|1
46246|1-amino-2-(2,5-dimethoxyphenyl)propan-2-ol|COc1ccc(OC)c(C(C)(O)CN)c1|15|211.261|0.8700000000000001|64.71|4|2|0.4545454545454545|4|1|1|15|2|0.7752700259535977|0.4524285003067862|2.681372728184815|0.2155424703537933|1|0|False|1|1
46247|1-(4-hexylphenyl)-2-piperidin-1-ylethanol|CCCCCCc1ccc(C(O)CN2CCCCC2)cc1|21|289.463|4.328700000000004|23.47|2|1|0.6842105263157895|8|2|1|21|2|0.7200831423734801|0.2788197056083298|2.2895451781106697|-0.3731207164915429|1|0|False|1|1
46261|1-[3-(1-hydroxyethyl)phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol;chloride|CC(O)c1cccc(OCC(O)C[NH+]2CCN(c3ccccc3)CC2)c1|26|357.47400000000005|0.8846999999999994|57.37|4|3|0.4285714285714285|7|3|2|26|4|0.6887699623126142|0.6805866441112555|3.85600845753704|-0.649059429129091|1|0|False|1|1
46262|1-[3-(1-hydroxyethyl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol|CC(O)c1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1|26|356.46600000000007|2.3018|56.17|5|2|0.4285714285714285|7|3|2|26|4|0.797287297926317|0.7954231695679211|2.686756149844729|-1.2107950703703991|1|0|False|1|1
46264|2-(dibutylamino)-1-phenylbutan-1-ol|CCCCN(CCCC)C(CC)C(O)c1ccccc1|20|277.452|4.400800000000004|23.47|2|1|0.6666666666666666|10|1|1|20|4|0.6849028091464966|0.2184910088766047|2.9269372579703106|-0.1909873258203449|1|0|False|1|1
46267|(1-hydroxy-1-phenyloctan-2-yl)azanium;chloride|CCCCCCC([NH3+])C(O)c1ccccc1|16|222.35200000000003|2.3009000000000004|47.870000000000005|1|2|0.5714285714285714|7|1|1|16|4|0.6832607604682014|0.2666621749386258|3.253799443421711|0.4032374828504438|1|0|False|1|1
46268|2-amino-1-phenyloctan-1-ol|CCCCCCC(N)C(O)c1ccccc1|16|221.344|3.0177000000000005|46.25|2|2|0.5714285714285714|7|1|1|16|4|0.6951783884192615|0.3188149482423604|2.5973809818832496|0.6864695927985376|1|0|False|1|1
46270|butyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;chloride|CCCC[NH2+]C(C)C(O)c1ccccc1|15|208.325|1.4719999999999995|36.84|1|2|0.5384615384615384|6|1|1|15|4|0.6825158696126222|0.2429126121115628|3.797374636327845|0.1394919652888399|1|0|False|1|1
46271|2-(butylamino)-1-phenylpropan-1-ol|CCCCNC(C)C(O)c1ccccc1|15|207.317|2.4982000000000006|32.26|2|2|0.5384615384615384|6|1|1|15|4|0.7024254192023348|0.2859199344216161|2.5491768341300425|-0.0916534428333866|1|0|False|1|1
46274|2-(4-butylphenyl)-1-piperidin-1-ylbutan-2-ol|CCCCc1ccc(C(O)(CC)CN2CCCCC2)cc1|21|289.463|4.112700000000004|23.47|2|1|0.6842105263157895|7|2|1|21|2|0.8161857144968407|0.2882739099629741|2.592613614428452|-0.3902794999778762|1|0|False|1|1
46275|2-(4-butylphenyl)-1-piperidin-1-ylpropan-2-ol|CCCCc1ccc(C(C)(O)CN2CCCCC2)cc1|20|275.4359999999999|3.722600000000004|23.47|2|1|0.6666666666666666|6|2|1|20|2|0.8549917799904699|0.2842093113819544|2.461016437160998|-0.3657073145458699|1|0|False|1|1
46276|1-(4-butylphenyl)-2-piperidin-1-ylethanol|CCCCc1ccc(C(O)CN2CCCCC2)cc1|19|261.4089999999999|3.5485000000000024|23.47|2|1|0.6470588235294118|6|2|1|19|2|0.8462622671043082|0.2797173309850554|2.249944461996323|-0.5927674348526|1|0|False|1|1
46281|2-(3-aminophenyl)-3H-benzimidazol-5-amine|Nc1cccc(-c2nc3ccc(N)cc3[nH]2)c1|17|224.267|2.3943000000000003|80.72|3|3|0.0|1|3|3|17|0|0.5550125597931367|0.4718360670846971|2.089960773363318|-1.0017659995668118|1|0|False|1|1
46284|3-(1H-benzimidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine|CN(C)CCCSc1nc2ccccc2[nH]1|16|235.356|2.6067|31.92|3|1|0.4166666666666667|5|2|2|16|0|0.638358386232543|0.4979049238378183|2.108896301435289|-1.9907770428621945|1|0|False|1|1
46285|N-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]aniline|c1ccc(NCc2ccc(OCC3CO3)cc2)cc1|19|255.317|3.0763000000000016|33.79|3|1|0.25|6|3|2|19|2|0.8053457989480782|0.5223853373625378|2.129186355103217|-0.6820649955761103|1|0|False|1|1
46286|benzyl-ethyl-(2-phenoxyethyl)azanium;chloride|CC[NH+](CCOc1ccccc1)Cc1ccccc1|19|256.369|2.1704|13.670000000000002|1|1|0.2941176470588235|7|2|2|19|2|0.8013509860462203|0.2877395898975359|3.249636904553766|-0.3853312927749421|1|0|False|1|1
46287|N-benzyl-N-ethyl-2-phenoxyethanamine|CCN(CCOc1ccccc1)Cc1ccccc1|19|255.361|3.587500000000002|12.47|2|0|0.2941176470588235|7|2|2|19|0|0.749416088769173|0.2865002403889726|1.5460387786893506|-1.3861157581159944|1|0|False|1|1
46289|N-[(4-propan-2-ylphenyl)methyl]heptan-1-amine|CCCCCCCNCc1ccc(C(C)C)cc1|18|247.426|4.8700000000000045|12.03|1|1|0.6470588235294118|9|1|1|18|0|0.6138304501651412|0.17095633104163|1.6645520775756264|-0.4446653084262333|1|0|False|1|1
46290|methyl-[[4-[6-[4-[(methylazaniumyl)methyl]phenoxy]hexoxy]phenyl]methyl]azanium;dichloride|C[NH2+]Cc1ccc(OCCCCCCOc2ccc(C[NH2+]C)cc2)cc1|26|358.52600000000007|2.0912000000000006|51.68|2|2|0.4545454545454545|13|2|2|26|0|0.5388693211108483|0.391085392915788|3.136871829750256|-0.1876843008689461|1|0|False|1|1
46291|N-methyl-1-[4-[6-[4-(methylaminomethyl)phenoxy]hexoxy]phenyl]methanamine|CNCc1ccc(OCCCCCCOc2ccc(CNC)cc2)cc1|26|356.51|4.143600000000003|42.52|4|2|0.4545454545454545|13|2|2|26|0|0.5293726431165684|0.5369755526950031|1.8761285099121991|-0.162042976844023|1|0|False|1|1
46293|N-[(4-propan-2-ylphenyl)methyl]hexan-1-amine|CCCCCCNCc1ccc(C(C)C)cc1|17|233.39900000000003|4.479900000000003|12.03|1|1|0.625|8|1|1|17|0|0.6527619743594568|0.1894366482402783|1.6354992741482484|-0.4708220912748353|1|0|False|1|1
46294|N-[(4-propan-2-ylphenyl)methyl]octan-1-amine|CCCCCCCCNCc1ccc(C(C)C)cc1|19|261.453|5.260100000000005|12.03|1|1|0.6666666666666666|10|1|1|19|0|0.5664254381537143|0.1549377912749165|1.693766892242467|-0.4212618711406421|0|0|False|1|1
46295|N-benzyl-N-methyloctan-1-amine|CCCCCCCCN(C)Cc1ccccc1|17|233.39900000000003|4.478900000000005|3.24|1|0|0.625|9|1|1|17|0|0.5684374311186539|0.2094972760993636|1.5903519821545284|-0.8167020519569941|1|0|False|1|1
46296|N-benzyl-7-chloro-N-methyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine|CN(Cc1ccccc1)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1|28|389.88600000000014|4.863300000000005|41.67|3|0|0.1304347826086956|3|4|3|28|0|0.473682303801556|0.5347978254185598|2.7671032711583887|-0.6551703164403178|1|0|False|1|1
46297|N-[4-(4-acetamido-3-methylphenyl)phenyl]acetamide|CC(=O)Nc1ccc(-c2ccc(NC(C)=O)c(C)c2)cc1|21|282.343|3.578820000000002|58.2|2|2|0.1764705882352941|3|2|2|21|0|0.9036431518041228|0.4681066611826915|1.632474920166917|-1.261264538697181|1|0|False|1|1
46300|N,N-dimethyl-1-(4-phenoxyphenyl)ethanamine|CC(c1ccc(Oc2ccccc2)cc1)N(C)C|18|241.334|4.101500000000003|12.47|2|0|0.25|4|2|2|18|2|0.7986420610662954|0.2740709556385439|2.08271487700177|-0.6737996980530389|1|0|False|1|1
46302|3-[(2-chlorophenyl)-phenylmethyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane|CN1C2CCC1CN(C(c1ccccc1)c1ccccc1Cl)C2|23|326.8710000000001|4.207800000000003|6.48|2|0|0.4|3|4|2|23|6|0.8334228569815372|0.2128574332797872|3.749750774964001|-0.7167750710856214|1|0|False|1|1
46306|2-[2-(2-acetamidoethyldisulfanyl)-4-chlorophenyl]-5-chlorobenzenesulfinic acid|CC(=O)NCCSSc1cc(Cl)ccc1-c1ccc(Cl)cc1S(=O)O|25|436.40700000000015|5.117400000000004|66.4|4|2|0.1875|7|2|2|25|2|0.3584772542884328|0.844620076088002|3.3221991231495114|-0.504008523313792|0|0|False|1|1
46308|5-tert-butyl-2-(4-tert-butyl-2-hydroxyphenyl)phenol|CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2O)c(O)c1|22|298.426|5.359800000000006|40.46|2|2|0.4|1|2|2|22|0|0.7437263179385578|0.3765713443659598|2.179819492653788|0.0520725024901408|0|0|False|1|1
46309|4-(4-hydroxy-2-propylphenyl)-3-propylphenol|CCCc1cc(O)ccc1-c1ccc(O)cc1CCC|20|270.372|4.669800000000003|40.46|2|2|0.3333333333333333|5|2|2|20|0|0.828498763988763|0.4579563007331165|2.181324586600228|0.6244484464492851|1|0|False|1|1
46310|diethyl-[2-[2-(2-phenylphenyl)acetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)Cc1ccccc1-c1ccccc1|23|312.433|2.3640000000000008|30.74|2|1|0.35|8|2|2|23|0|0.758728472162161|0.4243491102513461|2.894747465281526|-0.156025949669626|1|0|False|1|1
46315|2-[4-(4-aminophenyl)benzoyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(-c2ccc(N)cc2)cc1|23|313.42100000000005|2.0173|56.760000000000005|3|2|0.3157894736842105|7|2|2|23|0|0.6072240614927895|0.6322384457995207|2.8896815481217626|-0.202770721318426|1|0|False|1|1
46317|2-[4-amino-3-[2-amino-5-[2-(diethylamino)ethoxycarbonyl]phenyl]benzoyl]oxyethyl-diethylazanium;chloride|CCN(CC)CCOC(=O)c1ccc(N)c(-c2cc(C(=O)OCC[NH+](CC)CC)ccc2N)c1|34|471.6220000000004|2.0981000000000023|112.32|7|3|0.4615384615384615|13|2|2|34|0|0.3029027432274079|0.4648263473402573|3.2752846930776807|-0.4680609318525941|1|0|False|1|1
46319|4-(4-hydroxy-2-prop-2-enylphenyl)-3-prop-2-enylphenol|C=CCc1cc(O)ccc1-c1ccc(O)cc1CC=C|20|266.34|4.221800000000003|40.46|2|2|0.1111111111111111|5|2|2|20|0|0.7953121917968515|0.455748183651731|2.6302416195672613|0.7373852891348551|1|0|False|1|1
46320|1-(4-phenylphenyl)-2-piperidin-1-ylethanol|OC(CN1CCCCC1)c1ccc(-c2ccccc2)cc1|21|281.399|3.872900000000003|23.47|2|1|0.3684210526315789|4|3|2|21|2|0.9192216222789814|0.391090637921154|2.132427832790734|-0.6942753714419143|1|0|False|1|1
46322|3-chloro-2-phenylphenol|Oc1cccc(Cl)c1-c1ccccc1|14|204.65600000000003|3.712600000000002|20.23|1|1|0.0|1|2|2|14|0|0.7509633308761205|0.2380237769118756|1.598244431845984|-0.2634489826534357|1|0|False|1|1
46323|5-methyl-2-nonylphenol|CCCCCCCCCc1ccc(C)cc1O|17|234.383|4.993720000000006|20.23|1|1|0.625|8|1|1|17|0|0.6279158975301946|0.2122849669366885|1.7978050433790165|0.3513421036678589|1|0|False|1|1
46324|5-methyl-2-octylphenol|CCCCCCCCc1ccc(C)cc1O|16|220.356|4.603620000000006|20.23|1|1|0.6|7|1|1|16|0|0.6655447185892518|0.2163775599379639|1.7797115522714098|0.3733009851471001|1|0|False|1|1
46340|5-(4-cyclohexylbutyl)-5-thiophen-2-ylimidazolidine-2,4-dione|O=C1NC(=O)C(CCCCC2CCCCC2)(c2cccs2)N1|22|320.4579999999999|3.9235000000000015|58.2|3|2|0.6470588235294118|6|3|1|22|2|0.616255486116481|0.4613616073859611|3.173720899259962|-0.5029024967358999|1|0|False|1|1
46341|5-(2-cyclohexylethyl)-5-thiophen-2-ylimidazolidine-2,4-dione|O=C1NC(=O)C(CCC2CCCCC2)(c2cccs2)N1|20|292.40399999999994|3.1433000000000018|58.2|3|2|0.6|4|3|1|20|2|0.8375775715282296|0.431882979961892|3.2648859750641126|-0.55555821326124|1|0|False|1|1
46357|9-chloro-7-methylacridine-3-carbonitrile|Cc1ccc2nc3cc(C#N)ccc3c(Cl)c2c1|18|252.704|4.221500000000002|36.68|2|0|0.0666666666666666|0|3|3|18|0|0.5618080013670066|0.3047486827882568|2.122314068525853|-1.2609817689819278|1|0|False|1|1
46364|1-N,2-N-dinaphthalen-1-ylcyclobutane-1,2-dicarboxamide|O=C(Nc1cccc2ccccc12)C1CCC1C(=O)Nc1cccc2ccccc12|30|394.4740000000001|5.596400000000004|58.2|2|2|0.1538461538461538|4|5|4|30|4|0.4735306456951487|0.5353676054678433|2.6886405000011333|-0.5513457917252432|0|0|False|1|1
46367|2-chloroethyl-[(2-methoxyphenyl)methyl]-methylazanium;chloride|COc1ccccc1C[NH+](C)CCCl|14|214.71599999999995|0.9487|13.670000000000002|1|1|0.4545454545454545|5|1|1|14|2|0.7211120134861437|0.1892837043074787|3.859699632942857|-0.2226751736818499|1|0|False|1|1
46368|2-chloro-N-[(2-methoxyphenyl)methyl]-N-methylethanamine|COc1ccccc1CN(C)CCCl|14|213.708|2.3658|12.47|2|0|0.4545454545454545|5|1|1|14|0|0.6967905204107762|0.190967906701684|1.8681586922010125|-1.1169573149025642|1|0|False|1|1
46375|N-(4,6-dichloro-1,3-benzothiazol-7-yl)-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNc1c(Cl)cc(Cl)c2ncsc12|19|318.273|4.356800000000003|28.16|4|1|0.4615384615384615|6|2|2|19|0|0.8577239800238871|0.6235742205344401|2.7447328332197287|-1.4810621870801004|1|0|False|1|1
46376|4-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide|O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc([N+](=O)[O-])cc1|24|344.30800000000005|3.365000000000001|128.27|7|1|0.0|4|3|3|24|0|0.5705147892277646|0.6572105370275622|2.024256454965908|-2.200412182843167|1|0|False|1|1
46378|2-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]propanoic acid|Cc1cccc(-c2nc3cc(C(C)C(=O)O)ccc3o2)c1|21|281.31100000000004|3.9913200000000018|63.33|3|1|0.1764705882352941|3|3|3|21|2|0.7880009061011013|0.6320170389968254|2.507275504910851|-1.0620886037151571|1|0|False|1|1
46379|2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propanoic acid|Cc1ccc(-c2nc3cc(C(C)C(=O)O)ccc3o2)cc1|21|281.311|3.9913200000000018|63.33|3|1|0.1764705882352941|3|3|3|21|2|0.7880009061011013|0.6320170389968254|2.4471292206866|-0.8892973859227286|1|0|False|1|1
46380|5-bromo-1,3-benzoxazol-2-amine|Nc1nc2cc(Br)ccc2o1|11|213.034|2.1725000000000003|52.05|3|1|0.0|0|2|2|11|0|0.7289410110282577|0.4187365391673467|2.3185025695478494|-0.791075643485891|1|0|False|1|1
46381|6-bromo-5-chloro-1,3-benzoxazol-2-amine|Nc1nc2cc(Cl)c(Br)cc2o1|12|247.479|2.8259|52.05|3|1|0.0|0|2|2|12|0|0.7786408961127164|0.4371347863314778|2.660373729240005|-1.177130337501733|1|0|False|1|1
46382|5-bromo-6-chloro-1,3-benzoxazol-2-amine|Nc1nc2cc(Br)c(Cl)cc2o1|12|247.479|2.8259|52.05|3|1|0.0|0|2|2|12|0|0.7786408961127164|0.4371347863314778|2.693944358610634|-1.0298911508373163|1|0|False|1|1
46385|5,6-dichloro-1,3-benzoxazol-2-amine|Nc1nc2cc(Cl)c(Cl)cc2o1|12|203.028|2.7168|52.05|3|1|0.0|0|2|2|12|0|0.7154359853090091|0.4172756395776494|2.4375513516176284|-0.9742786676769|1|0|False|1|1
46386|5-iodo-1,3-benzoxazol-2-amine|Nc1nc2cc(I)ccc2o1|11|260.034|2.0146|52.05|3|1|0.0|0|2|2|11|0|0.7369569408443714|0.4394792766542845|2.542511006272417|-1.2317471217910725|1|0|False|1|1
46390|2-(1,3-benzoxazol-2-ylamino)benzoic acid|O=C(O)c1ccccc1Nc1nc2ccccc2o1|19|254.245|3.2696000000000014|75.36|4|2|0.0|3|3|3|19|0|0.7497868221024319|0.7307999766460908|1.920918314153889|-1.0683095444568316|1|0|False|1|1
46391|2-chloro-N-(5-chloro-1,3-benzoxazol-2-yl)acetamide|O=C(CCl)Nc1nc2cc(Cl)ccc2o1|15|245.06500000000003|2.6585|55.13|3|1|0.1111111111111111|2|2|2|15|0|0.8271438483175343|0.4942679005051479|2.272692459463258|-1.9481257104234004|1|0|False|1|1
46392|N-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpropanamide|CC(C)C(=O)Nc1nc2cc(Cl)ccc2o1|16|238.674|3.075700000000001|55.13|3|1|0.2727272727272727|2|2|2|16|0|0.8748519156661295|0.4929060930313494|2.166955468355326|-1.6804780924518314|1|0|False|1|1
46394|N-(5-chloro-1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine|CN(C)CCCNc1nc2cc(Cl)ccc2o1|17|253.733|2.844800000000001|41.3|4|1|0.4166666666666667|5|2|2|17|0|0.8323486233610686|0.6306466040883024|2.261939658763632|-1.7521909035394063|1|0|False|1|1
46400|2-(2-phenyl-1,3-benzoxazol-5-yl)propan-1-ol;hydrate|CC(CO)c1ccc2oc(-c3ccccc3)nc2c1|19|253.301|3.590600000000002|46.260000000000005|3|1|0.1875|3|3|3|19|2|0.7754851563720182|0.5716921568656097|2.45038642003828|-0.5930899892895476|1|0|False|1|1
46401|2-(2-phenyl-1,3-benzoxazol-5-yl)propan-1-ol|CC(CO)c1ccc2oc(-c3ccccc3)nc2c1|19|253.301|3.590600000000002|46.260000000000005|3|1|0.1875|3|3|3|19|2|0.7754851563720182|0.5716921568656097|2.45038642003828|-0.5930899892895476|1|0|False|1|1
46403|2-amino-5-chloro-1,3-benzoxazole-7-sulfonic acid|Nc1nc2cc(Cl)cc(S(=O)(=O)O)c2o1|15|248.647|1.3101|106.42|5|2|0.0|1|2|2|15|0|0.7371341711070326|0.5530455511595769|2.842735811111609|-0.8627289085664465|1|0|False|1|1
46405|4,5,7-trichloro-3H-1,3-benzoxazol-2-one|O=c1[nH]c2c(Cl)c(Cl)cc(Cl)c2o1|13|238.457|3.0813000000000006|46.0|2|1|0.0|0|2|2|13|0|0.7169749962421738|0.3432406715332347|2.8661773324264086|-0.4476979056823846|1|0|False|1|1
46414|4-[1-hydroxy-2-(methylamino)butyl]benzene-1,2-diol|CCC(NC)C(O)c1ccc(O)c(O)c1|15|211.261|1.1291999999999998|72.72|4|4|0.4545454545454545|4|1|1|15|4|0.5632719285067509|0.3237466264031681|3.150727933031142|0.9377386412482064|1|0|True|1|1
46422|N,N,N',N'-tetramethyl-2-phenylsulfanylbut-2-ene-1,4-diamine|CN(C)CC=C(CN(C)C)Sc1ccccc1|17|250.41100000000003|2.785800000000001|6.48|3|0|0.4285714285714285|6|1|1|17|0|0.7169123645771597|0.1842728121572838|2.7047497242300818|-0.6245968160560529|1|0|False|1|1
46424|N-ethyl-N-methyl-4,4-dithiophen-2-ylbut-3-en-2-amine|CCN(C)C(C)C=C(c1cccs1)c1cccs1|18|277.458|4.581500000000004|3.24|3|0|0.3333333333333333|5|2|2|18|2|0.7728750260291236|0.5269132757785626|3.337548361164667|-0.8433785460686333|1|0|False|1|1
46426|4-(4-morpholin-4-yl-2-phenylsulfanylbut-2-enyl)morpholine|C(CN1CCOCC1)=C(CN1CCOCC1)Sc1ccccc1|23|334.485|2.327|24.94|5|0|0.5555555555555556|6|3|1|23|0|0.7437631012194921|0.3751769525853763|2.599319706084202|-1.0195561277192653|1|0|False|1|1
46435|3-methyl-2-(2-morpholin-4-ylethyl)-2-phenylbutanamide|CC(C)C(CCN1CCOCC1)(C(N)=O)c1ccccc1|21|290.407|1.788|55.56|3|1|0.5882352941176471|6|2|1|21|2|0.8687590946983665|0.4285633528923313|2.8797652050412275|-0.7383744370132286|1|0|False|1|1
46444|(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-(2-phenylethyl)azanium;chloride|COc1ccc(Cl)c2c1CCCC2[NH2+]CCc1ccccc1|22|316.8519999999999|3.5321000000000016|25.84|1|1|0.3684210526315789|5|3|2|22|2|0.8968729258506768|0.3541911656193942|3.399884841567654|-0.1623917712983681|1|0|False|1|1
46445|8-chloro-5-methoxy-N-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(Cl)c2c1CCCC2NCCc1ccccc1|22|315.84399999999994|4.558300000000004|21.26|2|1|0.3684210526315789|5|3|2|22|2|0.8731164720030623|0.4071855499649804|2.544934601183039|-0.3334294271660046|1|0|False|1|1
46447|8-chloro-5-methoxy-N-methyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine|C#CCN(C)C1CCCc2c(OC)ccc(Cl)c21|18|263.768|3.291000000000002|12.47|2|0|0.4666666666666667|3|2|1|18|2|0.7762549141386186|0.1879284700992237|3.2287080353728115|-0.6494269129143719|1|0|False|1|1
46448|(5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)azanium;chloride|COc1ccc(OC)c2c1CCCC2[NH3+]|15|208.28099999999995|1.3231|46.1|2|1|0.5|2|2|1|15|2|0.7964649522704427|0.2580118838434321|3.3082350908221763|0.3633644486264867|1|0|False|1|1
46449|5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(OC)c2c1CCCC2N|15|207.273|2.0399|44.48|3|1|0.5|2|2|1|15|2|0.8067267954837609|0.317077541377779|2.671958167745254|0.4986899007914532|1|0|False|1|1
46450|(7,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-methylazanium;chloride|C[NH2+]C1CCCc2ccc(OC)c(OC)c21|16|222.308|1.2744|35.07|2|1|0.5384615384615384|3|2|1|16|2|0.8356948465512819|0.2632149367867886|3.641039238575383|0.4933681759364562|1|0|False|1|1
46451|7,8-dimethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine|CNC1CCCc2ccc(OC)c(OC)c21|16|221.29999999999995|2.3006|30.49|3|1|0.5384615384615384|3|2|1|16|2|0.849208440522044|0.3169074722973691|2.717023853959999|0.5984466163545187|1|0|False|1|1
46453|5-methoxy-N,N-dimethyl-6,8-dinitro-1,2,3,4-tetrahydronaphthalen-1-amine|COc1c([N+](=O)[O-])cc([N+](=O)[O-])c2c1CCCC2N(C)C|21|295.295|2.450600000000001|98.75|6|0|0.5384615384615384|4|2|1|21|2|0.6245936858515863|0.4034832308913177|3.2803296583844954|-0.173585629813281|1|0|False|1|1
46454|(8-fluoro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|COc1ccc(F)c2c1CCCC2[NH+](C)C|16|224.299|1.3562|13.670000000000002|1|1|0.5384615384615384|2|2|1|16|2|0.8004671332442117|0.1653311309849271|3.8562088889250337|-0.2227694269062937|1|0|False|1|1
46455|8-fluoro-5-methoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(F)c2c1CCCC2N(C)C|16|223.291|2.7733000000000017|12.47|2|0|0.5384615384615384|2|2|1|16|2|0.7640798777294764|0.1660870817325933|2.818238259554404|-0.3701448147922313|1|0|False|1|1
46458|1-[8-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2-methylpropan-1-one|COc1ccc(C(=O)C(C)C)c2c1CCCC2N(C)C|20|275.392|3.472900000000002|29.54|3|0|0.5882352941176471|4|2|1|20|2|0.7879827387498938|0.2975772668651432|2.992547071439001|0.248983444785095|1|0|False|1|1
46459|[5-methoxy-8-(3-methylbutanoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-dimethylazanium;chloride|COc1ccc(C(=O)CC(C)C)c2c1CCCC2[NH+](C)C|21|290.427|2.445900000000001|30.74|2|1|0.6111111111111112|5|2|1|21|2|0.8445005622691231|0.3019765907484685|3.79083414074424|0.4495393338678999|1|0|False|1|1
46460|1-[8-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-methylbutan-1-one|COc1ccc(C(=O)CC(C)C)c2c1CCCC2N(C)C|21|289.419|3.863000000000003|29.54|3|0|0.6111111111111112|5|2|1|21|2|0.7708157336910316|0.3100952055083689|2.9683750314325|0.3372533240500429|1|0|False|1|1
46461|(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|COc1cccc2c1CCCC2[NH+](C)C|15|206.309|1.2170999999999998|13.670000000000002|1|1|0.5384615384615384|2|2|1|15|2|0.7678438859325993|0.1618658006597439|3.753685640272725|0.0702136387603533|1|0|False|1|1
46462|5-methoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1cccc2c1CCCC2N(C)C|15|205.301|2.6342000000000008|12.47|2|0|0.5384615384615384|2|2|1|15|2|0.7356238353022172|0.1628596993919612|2.585221904008989|-0.0869867749846466|1|0|False|1|1
46463|(5-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl)-methylazanium;chloride|C[NH2+]C1(C)CCCc2c(OC)cccc21|15|206.309|1.4398999999999995|25.84|1|1|0.5384615384615384|2|2|1|15|2|0.7782143387440302|0.1865916273582612|3.698792233679319|0.4861993027976866|1|0|False|1|1
46464|5-methoxy-N,1-dimethyl-3,4-dihydro-2H-naphthalen-1-amine|CNC1(C)CCCc2c(OC)cccc21|15|205.301|2.466100000000001|21.26|2|1|0.5384615384615384|2|2|1|15|2|0.800503152638186|0.2175079876802607|3.050126299613386|0.62842468440342|1|0|False|1|1
46465|(5-methoxy-6-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|COc1c([N+](=O)[O-])ccc2c1CCCC2[NH+](C)C|18|251.30599999999995|1.1253|56.81|3|1|0.5384615384615384|3|2|1|18|2|0.646816602503873|0.3739591329788577|3.978857272421477|-0.1467632275287723|1|0|False|1|1
46466|5-methoxy-N,N-dimethyl-6-nitro-1,2,3,4-tetrahydronaphthalen-1-amine|COc1c([N+](=O)[O-])ccc2c1CCCC2N(C)C|18|250.298|2.5424000000000007|55.61000000000001|4|0|0.5384615384615384|3|2|1|18|2|0.6107510573692538|0.3708219830707359|2.977316927052561|-0.2777635723162722|1|0|False|1|1
46467|(5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|COc1ccc([N+](=O)[O-])c2c1CCCC2[NH+](C)C|18|251.30599999999995|1.1252999999999995|56.81|3|1|0.5384615384615384|3|2|1|18|2|0.646816602503873|0.3739591329788577|3.861967476503111|-0.2318787635335834|1|0|False|1|1
46468|5-methoxy-N,N-dimethyl-8-nitro-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc([N+](=O)[O-])c2c1CCCC2N(C)C|18|250.298|2.5424000000000007|55.61000000000001|4|0|0.5384615384615384|3|2|1|18|2|0.6107510573692538|0.3708219830707359|2.9299122174764207|-0.3628791083210834|1|0|False|1|1
46469|1-[8-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]propan-1-one|CCC(=O)c1ccc(OC)c2c1C(N(C)C)CCC2|19|261.36499999999995|3.2269000000000023|29.54|3|0|0.5625|4|2|1|19|2|0.7793355570129678|0.2926849587387866|2.929928641662812|0.0970811057851947|1|0|False|1|1
46470|(5-methoxy-8-pentanoyl-1,2,3,4-tetrahydronaphthalen-1-yl)-dimethylazanium;chloride|CCCCC(=O)c1ccc(OC)c2c1C([NH+](C)C)CCC2|21|290.4270000000001|2.5900000000000007|30.74|2|1|0.6111111111111112|6|2|1|21|2|0.8164424644253825|0.3050234444553198|3.695337938035879|0.2396828720309238|1|0|False|1|1
46471|1-[8-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]pentan-1-one|CCCCC(=O)c1ccc(OC)c2c1C(N(C)C)CCC2|21|289.4190000000001|4.007100000000003|29.54|3|0|0.6111111111111112|6|2|1|21|2|0.7411362903501912|0.3128385951004376|2.8870591581950293|0.1273968622130667|1|0|False|1|1
46476|3-naphthalen-1-yl-3-azabicyclo[3.2.0]heptane-2,4-dione|O=C1C2CCC2C(=O)N1c1cccc2ccccc12|19|251.28500000000005|2.739200000000001|37.38|2|0|0.25|1|4|2|19|4|0.7307202998957377|0.2880962007545798|2.6380375339755187|-0.5337470131447843|1|0|False|1|1
46477|3-naphthalen-2-yl-3-azabicyclo[3.2.0]heptane-2,4-dione|O=C1C2CCC2C(=O)N1c1ccc2ccccc2c1|19|251.28500000000005|2.739200000000001|37.38|2|0|0.25|1|4|2|19|4|0.7307202998957377|0.2880962007545798|2.6361015899195746|-0.707784904979058|1|0|False|1|1
46484|5,5-diphenyl-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1|21|280.283|1.3387|75.27|3|2|0.0625|2|3|2|21|0|0.8150689211428954|0.5315394147255641|2.156496697355246|-0.2508876158775|1|0|False|1|1
46486|5-(4-aminophenyl)-5-ethyl-1-methyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccc(N)cc2)C(=O)NC(=O)N(C)C1=O|19|261.281|0.6248|92.5|4|2|0.3076923076923077|2|2|1|19|2|0.6027802196858156|0.4159453499796673|3.04407780629908|0.0070934204077684|1|0|False|1|1
46508|5-ethyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O|19|260.293|1.3815999999999995|75.27000000000001|3|2|0.3571428571428571|4|2|1|19|0|0.8030199752209353|0.4196923939660061|2.348278261376477|0.0472560777171473|1|0|False|1|1
46530|10-fluoro-9,12-dimethylbenzo[a]acridine|Cc1cc2nc3ccc4ccccc4c3c(C)c2cc1F|21|275.326|5.297140000000002|12.89|1|0|0.1052631578947368|0|4|4|21|0|0.3133946537554201|0.1826717058979991|2.127507466586016|-0.808106574687181|0|0|False|1|1
46531|7,8,11-trimethylbenzo[c]acridine|Cc1ccc(C)c2c(C)c3ccc4ccccc4c3nc12|21|271.36300000000006|5.466460000000004|12.89|1|0|0.15|0|4|4|21|0|0.3052358705913932|0.1818214185440696|2.135852081970631|-0.2463765023956285|0|0|False|1|1
46541|2-naphthalen-1-yl-4-piperidin-1-ylbutanoic acid|O=C(O)C(CCN1CCCCC1)c1cccc2ccccc12|22|297.398|3.884000000000003|40.54|2|1|0.4210526315789473|5|3|2|22|2|0.9100693705424456|0.4651264317957165|2.422149505029193|-0.6464237375514272|1|0|False|1|1
46543|2-naphthalen-1-yl-3-(2H-pyran-2-yl)propanoic acid|O=C(O)C(CC1C=CC=CO1)c1cccc2ccccc12|21|280.32300000000004|3.866800000000003|46.53|2|1|0.1666666666666666|4|3|2|21|4|0.924453677597992|0.4617315448144036|3.4600506036379564|0.5210657113358905|1|0|False|1|1
46545|2-naphthalen-1-yl-4-pyrrolidin-1-ylbutanoic acid|O=C(O)C(CCN1CCCC1)c1cccc2ccccc12|21|283.37100000000004|3.4939000000000027|40.54|2|1|0.3888888888888889|5|3|2|21|2|0.9127802575724866|0.4574866409472042|2.409777460582296|-0.6606377497682094|1|0|False|1|1
46548|1-(3-methoxy-4-nitrosophenyl)-2-phenylhydrazine;hydrochloride|COc1cc(NNc2ccccc2)ccc1N=O|18|243.266|3.5321000000000016|62.72|5|2|0.0769230769230769|5|2|2|18|0|0.6225087271568767|0.7247196665206317|2.2507207514357024|-1.1018856922931333|1|0|False|1|1
46549|1-(3-methoxy-4-nitrosophenyl)-2-phenylhydrazine|COc1cc(NNc2ccccc2)ccc1N=O|18|243.266|3.5321000000000016|62.72|5|2|0.0769230769230769|5|2|2|18|0|0.6225087271568767|0.7247196665206317|2.2507207514357024|-1.1018856922931333|1|0|False|1|1
46550|hydroxy-(3-methoxy-4-phenyldiazenylphenyl)azanium;chloride|COc1cc([NH2+]O)ccc1N=Nc1ccccc1|18|244.27400000000003|2.694700000000001|70.78999999999999|4|2|0.0769230769230769|4|2|2|18|0|0.4928402020079527|0.688384507451419|3.2359464910806714|-0.6066053752493668|1|0|True|1|1
46551|1-(2-methoxy-4-nitrosophenyl)-2-phenylhydrazine|COc1cc(N=O)ccc1NNc1ccccc1|18|243.26600000000005|3.5321000000000007|62.72|5|2|0.0769230769230769|5|2|2|18|0|0.6225087271568767|0.7247196665206316|2.2567651301339264|-1.038092043107244|1|0|False|1|1
46552|(2-methoxy-4-nitrophenyl)-phenyldiazene|COc1cc([N+](=O)[O-])ccc1N=Nc1ccccc1|19|257.249|4.018800000000002|77.09|5|0|0.0769230769230769|4|2|2|19|0|0.4711434176896301|0.6051608743025184|2.1704335589091333|-1.3227329938539736|1|0|True|1|1
46554|2-[methyl(3-phenylprop-2-enyl)amino]-1-phenylpropan-1-ol|CC(C(O)c1ccccc1)N(C)CC=Cc1ccccc1|21|281.399|3.753700000000003|23.47|2|1|0.2631578947368421|6|2|2|21|4|0.8713199472295728|0.4040324143373239|2.835234588505548|0.1516161580488095|1|0|False|1|1
46557|trimethyl-[2-[3-(methylcarbamoyloxy)phenyl]ethyl]azanium;iodide|CNC(=O)Oc1cccc(CC[N+](C)(C)C)c1|17|237.32299999999995|1.6535|38.33|2|1|0.4615384615384615|4|1|1|17|0|0.8086909104732919|0.2904668782473488|2.394681632007781|0.2927078061974705|1|0|False|1|1
46558|trimethyl-[2-[3-(methylcarbamoyloxy)phenyl]ethyl]azanium|CNC(=O)Oc1cccc(CC[N+](C)(C)C)c1|17|237.32299999999995|1.6535|38.33|2|1|0.4615384615384615|4|1|1|17|0|0.8086909104732919|0.2904668782473488|2.394681632007781|0.2927078061974705|1|0|False|1|1
46559|trimethyl-[4-[4-(methylcarbamoyloxy)phenyl]butan-2-yl]azanium;iodide|CNC(=O)Oc1ccc(CCC(C)[N+](C)(C)C)cc1|19|265.37699999999995|2.4321|38.33|2|1|0.5333333333333333|5|1|1|19|2|0.8304210777040603|0.3104559089003018|2.972265136615821|0.1431638905575315|1|0|False|1|1
46560|trimethyl-[4-[4-(methylcarbamoyloxy)phenyl]butan-2-yl]azanium|CNC(=O)Oc1ccc(CCC(C)[N+](C)(C)C)cc1|19|265.37699999999995|2.4321|38.33|2|1|0.5333333333333333|5|1|1|19|2|0.8304210777040603|0.3104559089003018|2.972265136615821|0.1431638905575315|1|0|False|1|1
46561|2-[4-(dimethylcarbamoyloxy)phenyl]ethyl-trimethylazanium;iodide|CN(C)C(=O)Oc1ccc(CC[N+](C)(C)C)cc1|18|251.35|1.9957|29.540000000000003|2|0|0.5|4|1|1|18|0|0.7659857426528532|0.2331590226654755|2.3115144644534524|0.0595230790247666|1|0|False|1|1
46562|2-[4-(dimethylcarbamoyloxy)phenyl]ethyl-trimethylazanium|CN(C)C(=O)Oc1ccc(CC[N+](C)(C)C)cc1|18|251.35|1.9957|29.540000000000003|2|0|0.5|4|1|1|18|0|0.7659857426528532|0.2331590226654755|2.3115144644534524|0.0595230790247666|1|0|False|1|1
46563|diethyl-[4-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium;iodide|C=CC[N+](CC)(CC)c1ccc(OC(=O)NC)cc1|19|263.361|2.937900000000001|38.33|2|1|0.4|6|1|1|19|0|0.6327770489527438|0.3139700281134406|3.083882967193156|0.0324251842475052|1|0|False|1|1
46564|diethyl-[4-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium|C=CC[N+](CC)(CC)c1ccc(OC(=O)NC)cc1|19|263.361|2.937900000000001|38.33|2|1|0.4|6|1|1|19|0|0.6327770489527438|0.3139700281134406|3.083882967193156|0.0324251842475052|1|0|False|1|1
46565|dimethyl-[3-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium;bromide|C=CC[N+](C)(C)c1cccc(OC(=O)NC)c1|17|235.307|2.1577|38.33|2|1|0.3076923076923077|4|1|1|17|0|0.6412489480398155|0.292240359320087|3.0356532039141344|0.406985924286153|1|0|False|1|1
46566|dimethyl-[3-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium|C=CC[N+](C)(C)c1cccc(OC(=O)NC)c1|17|235.307|2.1577|38.33|2|1|0.3076923076923077|4|1|1|17|0|0.6412489480398155|0.292240359320087|3.0356532039141344|0.406985924286153|1|0|False|1|1
46567|[4-(dimethylcarbamoyloxy)phenyl]-dimethyl-prop-2-enylazanium;iodide|C=CC[N+](C)(C)c1ccc(OC(=O)N(C)C)cc1|18|249.334|2.499900000000001|29.54|2|0|0.3571428571428571|4|1|1|18|0|0.6058696569725658|0.2342415652148396|2.9013490798380683|0.1179893694658223|1|0|False|1|1
46568|[4-(dimethylcarbamoyloxy)phenyl]-dimethyl-prop-2-enylazanium|C=CC[N+](C)(C)c1ccc(OC(=O)N(C)C)cc1|18|249.334|2.499900000000001|29.54|2|0|0.3571428571428571|4|1|1|18|0|0.6058696569725658|0.2342415652148396|2.9013490798380683|0.1179893694658223|1|0|False|1|1
46569|dimethyl-[4-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium;iodide|C=CC[N+](C)(C)c1ccc(OC(=O)NC)cc1|17|235.307|2.1577|38.33|2|1|0.3076923076923077|4|1|1|17|0|0.6412489480398155|0.292240359320087|2.9260368159542693|0.4727685805653294|1|0|False|1|1
46570|dimethyl-[4-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium|C=CC[N+](C)(C)c1ccc(OC(=O)NC)cc1|17|235.307|2.1577|38.33|2|1|0.3076923076923077|4|1|1|17|0|0.6412489480398155|0.292240359320087|2.9260368159542693|0.4727685805653294|1|0|False|1|1
46571|trimethyl-[4-[3-(methylcarbamoyloxy)phenyl]butan-2-yl]azanium;iodide|CNC(=O)Oc1cccc(CCC(C)[N+](C)(C)C)c1|19|265.37699999999995|2.4321|38.33|2|1|0.5333333333333333|5|1|1|19|2|0.8304210777040603|0.3104559089003018|3.0481420596927453|0.0374459991725526|1|0|False|1|1
46572|trimethyl-[4-[3-(methylcarbamoyloxy)phenyl]butan-2-yl]azanium|CNC(=O)Oc1cccc(CCC(C)[N+](C)(C)C)c1|19|265.37699999999995|2.4321|38.33|2|1|0.5333333333333333|5|1|1|19|2|0.8304210777040603|0.3104559089003018|3.0481420596927453|0.0374459991725526|1|0|False|1|1
46573|[3-(dimethylcarbamoyloxy)phenyl]-diethyl-methylazanium;chloride|CC[N+](C)(CC)c1cccc(OC(=O)N(C)C)c1|18|251.35|2.7239000000000013|29.54|2|0|0.5|4|1|1|18|0|0.7700365790969617|0.2353039155720559|2.896673118299608|-0.2037395892398777|1|0|False|1|1
46574|diethyl-methyl-[3-(methylcarbamoyloxy)phenyl]azanium;chloride|CC[N+](C)(CC)c1cccc(OC(=O)NC)c1|17|237.323|2.3817000000000004|38.33|2|1|0.4615384615384615|4|1|1|17|0|0.8164763355604021|0.2937405934583506|2.9211575517402224|0.1321143889945882|1|0|False|1|1
46575|diethyl-[3-(ethylcarbamoyloxy)phenyl]-methylazanium;iodide|CCNC(=O)Oc1cccc([N+](C)(CC)CC)c1|18|251.35|2.7718000000000016|38.33|2|1|0.5|5|1|1|18|0|0.8171711948501634|0.3068755340658376|2.845663463668524|-0.2177054831574887|1|0|False|1|1
46576|diethyl-[3-(ethylcarbamoyloxy)phenyl]-methylazanium|CCNC(=O)Oc1cccc([N+](C)(CC)CC)c1|18|251.35|2.7718000000000016|38.33|2|1|0.5|5|1|1|18|0|0.8171711948501634|0.3068755340658376|2.845663463668524|-0.2177054831574887|1|0|False|1|1
46577|diethyl-methyl-[4-(methylcarbamoyloxy)phenyl]azanium;iodide|CC[N+](C)(CC)c1ccc(OC(=O)NC)cc1|17|237.323|2.3817000000000004|38.33|2|1|0.4615384615384615|4|1|1|17|0|0.8164763355604021|0.2937405934583506|2.892604374482696|0.169831089114|1|0|False|1|1
46578|diethyl-methyl-[4-(methylcarbamoyloxy)phenyl]azanium|CC[N+](C)(CC)c1ccc(OC(=O)NC)cc1|17|237.323|2.3817000000000004|38.33|2|1|0.4615384615384615|4|1|1|17|0|0.8164763355604021|0.2937405934583506|2.892604374482696|0.169831089114|1|0|False|1|1
46579|diethyl-methyl-[3-(piperidine-1-carbonyloxy)phenyl]azanium;iodide|CC[N+](C)(CC)c1cccc(OC(=O)N2CCCCC2)c1|21|291.415|3.6482000000000014|29.54|2|0|0.5882352941176471|4|2|1|21|0|0.7925263742995278|0.2472296165576209|2.6826694352952725|-0.3830974027866617|1|0|False|1|1
46580|diethyl-methyl-[3-(piperidine-1-carbonyloxy)phenyl]azanium|CC[N+](C)(CC)c1cccc(OC(=O)N2CCCCC2)c1|21|291.415|3.6482000000000014|29.54|2|0|0.5882352941176471|4|2|1|21|0|0.7925263742995278|0.2472296165576209|2.6826694352952725|-0.3830974027866617|1|0|False|1|1
46581|ethyl-dimethyl-[3-(methylcarbamoyloxy)phenyl]azanium;bromide|CC[N+](C)(C)c1cccc(OC(=O)NC)c1|16|223.296|1.9916|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7957887226200779|0.2730764817228615|2.8925817490513737|0.0653848770209999|1|0|False|1|1
46582|[4-(dimethylcarbamoyloxy)phenyl]-ethyl-dimethylazanium;iodide|CC[N+](C)(C)c1ccc(OC(=O)N(C)C)cc1|17|237.323|2.3338|29.54|2|0|0.4615384615384615|3|1|1|17|0|0.7551077255829267|0.2189272189309715|2.7522881203020937|-0.2205172958908117|1|0|False|1|1
46583|[4-(dimethylcarbamoyloxy)phenyl]-ethyl-dimethylazanium|CC[N+](C)(C)c1ccc(OC(=O)N(C)C)cc1|17|237.323|2.3338|29.54|2|0|0.4615384615384615|3|1|1|17|0|0.7551077255829267|0.2189272189309715|2.7522881203020937|-0.2205172958908117|1|0|False|1|1
46584|ethyl-dimethyl-[4-(methylcarbamoyloxy)phenyl]azanium;iodide|CC[N+](C)(C)c1ccc(OC(=O)NC)cc1|16|223.296|1.9916|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7957887226200779|0.2730764817228615|2.775317706117562|0.1352789493176249|1|0|False|1|1
46585|ethyl-dimethyl-[4-(methylcarbamoyloxy)phenyl]azanium|CC[N+](C)(C)c1ccc(OC(=O)NC)cc1|16|223.296|1.9916|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7957887226200779|0.2730764817228615|2.775317706117562|0.1352789493176249|1|0|False|1|1
46586|[4-(dimethylcarbamoyloxy)phenyl]-(2-hydroxyethyl)-dimethylazanium;bromide|CN(C)C(=O)Oc1ccc([N+](C)(C)CCO)cc1|18|253.32199999999995|1.3061999999999996|49.77|3|1|0.4615384615384615|4|1|1|18|0|0.8230052807295263|0.3846837067865877|2.809828887530376|0.0655112004111222|1|0|False|1|1
46587|[4-(dimethylcarbamoyloxy)phenyl]-(2-hydroxyethyl)-dimethylazanium|CN(C)C(=O)Oc1ccc([N+](C)(C)CCO)cc1|18|253.32199999999995|1.3061999999999996|49.77|3|1|0.4615384615384615|4|1|1|18|0|0.8230052807295263|0.3846837067865877|2.809828887530376|0.0655112004111222|1|0|False|1|1
46588|dimethyl-[3-(methylcarbamoyloxy)phenyl]-propylazanium;bromide|CCC[N+](C)(C)c1cccc(OC(=O)NC)c1|17|237.323|2.3817000000000004|38.33|2|1|0.4615384615384615|4|1|1|17|0|0.8164763355604021|0.2937405934583506|2.858594006589721|0.167123039415|1|0|False|1|1
46589|dimethyl-[3-(methylcarbamoyloxy)phenyl]-propylazanium|CCC[N+](C)(C)c1cccc(OC(=O)NC)c1|17|237.323|2.3817000000000004|38.33|2|1|0.4615384615384615|4|1|1|17|0|0.8164763355604021|0.2937405934583506|2.858594006589721|0.167123039415|1|0|False|1|1
46592|[4-(dimethylcarbamoyloxy)-2-heptylphenyl]-trimethylazanium;iodide|CCCCCCCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|23|321.48500000000007|4.4566000000000034|29.54|2|0|0.631578947368421|8|1|1|23|0|0.5225401348854449|0.2549343320312843|2.686828110442816|-0.0080965487536173|1|0|False|1|1
46593|[4-(dimethylcarbamoyloxy)-2-heptylphenyl]-trimethylazanium|CCCCCCCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|23|321.48500000000007|4.4566000000000034|29.54|2|0|0.631578947368421|8|1|1|23|0|0.5225401348854449|0.2549343320312843|2.686828110442816|-0.0080965487536173|1|0|False|1|1
46594|[3-hexyl-4-(methylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CCCCCCc1cc([N+](C)(C)C)ccc1OC(=O)NC|21|293.431|3.724300000000002|38.33|2|1|0.5882352941176471|7|1|1|21|0|0.6143526990786208|0.3251293940409811|2.6548128512014006|0.4132332999201238|1|0|False|1|1
46595|[3-hexyl-4-(methylcarbamoyloxy)phenyl]-trimethylazanium|CCCCCCc1cc([N+](C)(C)C)ccc1OC(=O)NC|21|293.431|3.724300000000002|38.33|2|1|0.5882352941176471|7|1|1|21|0|0.6143526990786208|0.3251293940409811|2.6548128512014006|0.4132332999201238|1|0|False|1|1
46596|[2-(dimethylcarbamoyloxy)-5-propan-2-ylphenyl]-trimethylazanium;iodide|CC(C)c1ccc(OC(=O)N(C)C)c([N+](C)(C)C)c1|19|265.37699999999995|3.0671000000000017|29.54|2|0|0.5333333333333333|3|1|1|19|0|0.7860779458210913|0.2272788204031756|2.761311109929542|-0.2754073733371158|1|0|False|1|1
46597|[2-(dimethylcarbamoyloxy)-5-propan-2-ylphenyl]-trimethylazanium|CC(C)c1ccc(OC(=O)N(C)C)c([N+](C)(C)C)c1|19|265.37699999999995|3.0671000000000017|29.54|2|0|0.5333333333333333|3|1|1|19|0|0.7860779458210913|0.2272788204031756|2.761311109929542|-0.2754073733371158|1|0|False|1|1
46598|trimethyl-[4-(methylcarbamoyloxy)-2-propan-2-ylphenyl]azanium;iodide|CNC(=O)Oc1ccc([N+](C)(C)C)c(C(C)C)c1|18|251.35|2.7249000000000008|38.33|2|1|0.5|3|1|1|18|0|0.8388272300219638|0.2839280073226288|2.82631035234216|0.0238709766672166|1|0|False|1|1
46599|1-[4-methoxy-3-(methylcarbamoyloxy)phenyl]ethyl-trimethylazanium;iodide|CNC(=O)Oc1cc(C(C)[N+](C)(C)C)ccc1OC|19|267.349|2.1806|47.56|3|1|0.5|4|1|1|19|2|0.850593965111256|0.3921170506741381|3.088192629828492|0.2068208047218842|1|0|False|1|1
46600|1-[4-methoxy-3-(methylcarbamoyloxy)phenyl]ethyl-trimethylazanium|CNC(=O)Oc1cc(C(C)[N+](C)(C)C)ccc1OC|19|267.349|2.1806|47.56|3|1|0.5|4|1|1|19|2|0.850593965111256|0.3921170506741381|3.088192629828492|0.2068208047218842|1|0|False|1|1
46601|diethyl-methyl-[2-[N-methyl-4-(methylcarbamoyloxy)anilino]ethyl]azanium;iodide|CC[N+](C)(CC)CCN(C)c1ccc(OC(=O)NC)cc1|21|294.41900000000004|2.3274|41.57|3|1|0.5625|7|1|1|21|0|0.7848147979901693|0.4030171851944771|2.7489035394605086|-0.4830999760199238|1|0|False|1|1
46602|diethyl-methyl-[2-[N-methyl-4-(methylcarbamoyloxy)anilino]ethyl]azanium|CC[N+](C)(CC)CCN(C)c1ccc(OC(=O)NC)cc1|21|294.41900000000004|2.3274|41.57|3|1|0.5625|7|1|1|21|0|0.7848147979901693|0.4030171851944771|2.7489035394605086|-0.4830999760199238|1|0|False|1|1
46603|trimethyl-[[5-methyl-2-(methylcarbamoyloxy)phenyl]methyl]azanium;iodide|CNC(=O)Oc1ccc(C)cc1C[N+](C)(C)C|17|237.32299999999995|1.91942|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8156285811426048|0.2768070718362972|2.556497351071327|-0.028547225174947|1|0|False|1|1
46604|trimethyl-[[5-methyl-2-(methylcarbamoyloxy)phenyl]methyl]azanium|CNC(=O)Oc1ccc(C)cc1C[N+](C)(C)C|17|237.32299999999995|1.91942|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8156285811426048|0.2768070718362972|2.556497351071327|-0.028547225174947|1|0|False|1|1
46605|trimethyl-[1-[3-(methylcarbamoyloxy)phenyl]propan-2-yl]azanium;iodide|CNC(=O)Oc1cccc(CC(C)[N+](C)(C)C)c1|18|251.35|2.042|38.33|2|1|0.5|4|1|1|18|2|0.831673629680154|0.2967911135048137|3.0548636892189656|-0.03084355352675|1|0|False|1|1
46606|trimethyl-[1-[3-(methylcarbamoyloxy)phenyl]propan-2-yl]azanium|CNC(=O)Oc1cccc(CC(C)[N+](C)(C)C)c1|18|251.35|2.042|38.33|2|1|0.5|4|1|1|18|2|0.831673629680154|0.2967911135048137|3.0548636892189656|-0.03084355352675|1|0|False|1|1
46607|dimethyl-[2-methyl-5-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium;bromide|C=CC[N+](C)(C)c1cc(OC(=O)NC)ccc1C|18|249.334|2.46612|38.33|2|1|0.3571428571428571|4|1|1|18|0|0.6573173621188667|0.2978403159263604|3.111842349068837|0.1596815208844222|1|0|False|1|1
46608|dimethyl-[2-methyl-5-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium|C=CC[N+](C)(C)c1cc(OC(=O)NC)ccc1C|18|249.334|2.46612|38.33|2|1|0.3571428571428571|4|1|1|18|0|0.6573173621188667|0.2978403159263604|3.111842349068837|0.1596815208844222|1|0|False|1|1
46609|benzyl-dimethyl-[2-methyl-5-(methylcarbamoyloxy)phenyl]azanium;bromide|CNC(=O)Oc1ccc(C)c([N+](C)(C)Cc2ccccc2)c1|22|299.39399999999995|3.4803200000000025|38.33|2|1|0.2777777777777778|4|2|2|22|0|0.877807307030513|0.4476185225109979|2.597361692621813|-0.1002216999769545|1|0|False|1|1
46610|benzyl-dimethyl-[2-methyl-5-(methylcarbamoyloxy)phenyl]azanium|CNC(=O)Oc1ccc(C)c([N+](C)(C)Cc2ccccc2)c1|22|299.39399999999995|3.4803200000000025|38.33|2|1|0.2777777777777778|4|2|2|22|0|0.877807307030513|0.4476185225109979|2.597361692621813|-0.1002216999769545|1|0|False|1|1
46613|[5-(dimethylcarbamoyloxy)-2-methylphenyl]-trimethylazanium;iodide|Cc1ccc(OC(=O)N(C)C)cc1[N+](C)(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.706305742679717|-0.4042904579284588|1|0|False|1|1
46614|[5-(dimethylcarbamoyloxy)-2-methylphenyl]-trimethylazanium|Cc1ccc(OC(=O)N(C)C)cc1[N+](C)(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.706305742679717|-0.4042904579284588|1|0|False|1|1
46615|trimethyl-[2-methyl-5-(methylcarbamoyloxy)phenyl]azanium;iodide|CNC(=O)Oc1ccc(C)c([N+](C)(C)C)c1|16|223.296|1.90992|38.33|2|1|0.4166666666666667|2|1|1|16|0|0.7777255550543752|0.2525012533233819|2.728326497326353|-0.059980035347375|1|0|False|1|1
46616|trimethyl-[2-methyl-5-(methylcarbamoyloxy)phenyl]azanium|CNC(=O)Oc1ccc(C)c([N+](C)(C)C)c1|16|223.296|1.90992|38.33|2|1|0.4166666666666667|2|1|1|16|0|0.7777255550543752|0.2525012533233819|2.728326497326353|-0.059980035347375|1|0|False|1|1
46617|trimethyl-[2-methyl-5-(piperidine-1-carbonyloxy)phenyl]azanium;iodide|Cc1ccc(OC(=O)N2CCCCC2)cc1[N+](C)(C)C|20|277.388|3.176420000000002|29.54|2|0|0.5625|2|2|1|20|0|0.7770642352562169|0.2133511807803056|2.502246424762067|-0.5625335318492949|1|0|False|1|1
46618|trimethyl-[2-methyl-5-(piperidine-1-carbonyloxy)phenyl]azanium|Cc1ccc(OC(=O)N2CCCCC2)cc1[N+](C)(C)C|20|277.388|3.176420000000002|29.54|2|0|0.5625|2|2|1|20|0|0.7770642352562169|0.2133511807803056|2.502246424762067|-0.5625335318492949|1|0|False|1|1
46620|[4-(dimethylcarbamoyloxy)-2-pentylphenyl]-trimethylazanium;iodide|CCCCCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|21|293.43100000000004|3.6764000000000014|29.54|2|0|0.5882352941176471|6|1|1|21|0|0.5913284081197588|0.2560903608064851|2.7205721918607413|-0.0596493003263428|1|0|False|1|1
46621|[4-(dimethylcarbamoyloxy)-2-pentylphenyl]-trimethylazanium|CCCCCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|21|293.43100000000004|3.6764000000000014|29.54|2|0|0.5882352941176471|6|1|1|21|0|0.5913284081197588|0.2560903608064851|2.7205721918607413|-0.0596493003263428|1|0|False|1|1
46622|trimethyl-[4-(methylcarbamoyloxy)-2-pentylphenyl]azanium;iodide|CCCCCc1cc(OC(=O)NC)ccc1[N+](C)(C)C|20|279.40400000000005|3.334200000000002|38.33|2|1|0.5625|6|1|1|20|0|0.6404827298750473|0.3203436773621521|2.7267106671863086|0.23303109561863|1|0|False|1|1
46623|trimethyl-[4-(methylcarbamoyloxy)-2-pentylphenyl]azanium|CCCCCc1cc(OC(=O)NC)ccc1[N+](C)(C)C|20|279.40400000000005|3.334200000000002|38.33|2|1|0.5625|6|1|1|20|0|0.6404827298750473|0.3203436773621521|2.7267106671863086|0.23303109561863|1|0|False|1|1
46626|2-[2,3-dichloro-4-(3-chloro-1-benzothiophen-2-yl)phenoxy]acetic acid|O=C(O)COc1ccc(-c2sc3ccccc3c2Cl)c(Cl)c1Cl|23|387.67100000000016|5.991900000000001|46.53|3|1|0.0625|4|3|3|23|0|0.5976519686836359|0.6882573004974045|2.3565121287430646|-0.9480136254359346|0|0|False|1|1
46629|2-[2,3-dichloro-4-(5-chlorofuran-2-carbonyl)phenoxy]acetic acid|O=C(O)COc1ccc(C(=O)c2ccc(Cl)o2)c(Cl)c1Cl|21|349.553|3.9342000000000015|76.74000000000001|4|1|0.0769230769230769|5|2|2|21|0|0.8275203672075174|0.7843627046258729|2.45124281071557|-0.781486654825033|1|0|False|1|1
46633|2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyethyl-dimethylazanium;chloride|Cc1cc(Cl)ccc1OCC(=O)OCC[NH+](C)C|18|272.75199999999995|0.7149199999999996|39.97|3|1|0.4615384615384615|6|1|1|18|0|0.7758737904931823|0.3786847054438574|3.0296195076245684|-0.9748970204280945|1|0|False|1|1
46637|2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)COc1ccc(Cl)cc1Cl|18|293.17|1.0599000000000007|39.97|3|1|0.4166666666666667|6|1|1|18|0|0.797336171539345|0.3899626873627592|3.022518408723469|-1.023373067134817|1|0|False|1|1
46639|diethyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1ccc(Oc2ccccc2)cc1|22|299.394|2.3420999999999994|42.77|2|2|0.2777777777777778|7|2|2|22|0|0.8239143116119308|0.4765549004806146|2.7140508297142283|-0.8431324998354451|1|0|False|1|1
46640|2-(diethylamino)-N-(4-phenoxyphenyl)acetamide|CCN(CC)CC(=O)Nc1ccc(Oc2ccccc2)cc1|22|298.386|3.7592000000000025|41.57000000000001|3|1|0.2777777777777778|7|2|2|22|0|0.8459528148761017|0.5778354701323732|1.6781299505933518|-1.486306746299764|1|0|False|1|1
46641|diethyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1ccccc1Oc1ccccc1|22|299.394|2.3421000000000003|42.77|2|2|0.2777777777777778|7|2|2|22|0|0.8239143116119308|0.4765549004806146|2.7720750055384045|-0.916193605044386|1|0|False|1|1
46642|2-(diethylamino)-N-(2-phenoxyphenyl)acetamide|CCN(CC)CC(=O)Nc1ccccc1Oc1ccccc1|22|298.386|3.7592000000000025|41.57000000000001|3|1|0.2777777777777778|7|2|2|22|0|0.8459528148761017|0.5778354701323732|1.7361541264175262|-1.5593678515087048|1|0|False|1|1
46643|diethyl-[2-oxo-2-(3-phenoxyanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1cccc(Oc2ccccc2)c1|22|299.394|2.3421000000000003|42.77|2|2|0.2777777777777778|7|2|2|22|0|0.8239143116119308|0.4765549004806146|2.771536543999943|-0.986728040716036|1|0|False|1|1
46644|2-(diethylamino)-N-(3-phenoxyphenyl)acetamide|CCN(CC)CC(=O)Nc1cccc(Oc2ccccc2)c1|22|298.386|3.7592000000000025|41.57000000000001|3|1|0.2777777777777778|7|2|2|22|0|0.8459528148761017|0.5778354701323732|1.7356156648790648|-1.629902287180355|1|0|False|1|1
46648|2-[(3-methylphenyl)diazenyl]-N-phenylacetamide|Cc1cccc(N=NCC(=O)Nc2ccccc2)c1|19|253.3050000000001|3.7174200000000015|53.82|3|1|0.1333333333333333|4|2|2|19|0|0.8293994007215956|0.5692110556004389|2.2022746777902515|-1.3147374335820945|1|0|True|1|1
46661|9-aminoacridine-2-carbonitrile|N#Cc1ccc2nc3ccccc3c(N)c2c1|17|219.247|2.84188|62.7|3|1|0.0|0|3|3|17|0|0.5911466217689852|0.485204853037503|2.012035184666301|-1.1222589453052705|1|0|True|1|1
46662|6-N,6-N-dimethylacridine-2,6-diamine|CN(C)c1ccc2cc3cc(N)ccc3nc2c1|18|237.306|3.036200000000001|42.15|3|1|0.1333333333333333|1|3|3|18|0|0.5222389676971285|0.4715699816559825|2.111755697485126|-0.9872133506395608|1|0|False|1|1
46664|9-aminoacridine-2-carboxylic acid|Nc1c2ccccc2nc2ccc(C(=O)O)cc12|18|238.246|2.6684|76.21|3|2|0.0|1|3|3|18|0|0.6388432799371734|0.5308970326124695|1.85703262056205|-0.4271958051600222|1|0|True|1|1
46665|2-(acridine-9-carbonyloxy)ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1c2ccccc2nc2ccccc12|24|323.41600000000005|2.4695|43.63|3|1|0.3|6|3|3|24|0|0.5597247451593214|0.6556669884458967|2.9350441752274765|-0.3389258069628833|1|0|False|1|1
46667|4-N-(7-chloro-2-methoxyacridin-4-yl)-1-N,1-N-dimethylpentane-1,4-diamine|COc1cc(NC(C)CCCN(C)C)c2nc3ccc(Cl)cc3cc2c1|26|371.912|5.192200000000005|37.39|4|1|0.3809523809523809|7|3|3|26|2|0.5795784825726502|0.7718416522510544|2.825136775346138|-1.0073606978732927|0|0|False|1|1
46668|N-cyclohexylacridin-9-amine|c1ccc2c(NC3CCCCC3)c3ccccc3nc2c1|21|276.383|5.132600000000004|24.92|2|1|0.3157894736842105|2|4|3|21|0|0.6560288225015374|0.3810153639845697|1.871720543509092|-0.5510007860304478|0|0|True|1|1
46670|6-aminoacridine-2-sulfonamide|Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1|19|273.317|1.6176|99.07|4|2|0.0|1|3|3|19|0|0.5194895187811094|0.6153759206451024|2.1065218027407724|-1.3715367261563265|1|0|False|1|1
46671|6-aminoacridine-2-sulfonic acid|Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1|19|274.301|2.2169|93.28|4|2|0.0|1|3|3|19|0|0.4029373665116095|0.6283035727509253|2.1404527171094223|-0.9091735041743264|1|0|False|1|1
46672|10-methylacridin-10-ium-3-amine;bromide|C[n+]1c2ccccc2cc2ccc(N)cc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.3437321503567664|0.2725691393222961|2.4034551643115414|0.2191250369913688|1|0|True|1|1
46673|10-methylacridin-10-ium-9-amine;bromide|C[n+]1c2ccccc2c(N)c2ccccc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.4469417265024487|0.2725691393222961|2.298465197756359|0.0854760178179125|1|0|True|1|1
46675|2-(anthracene-9-carbonyloxy)ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1c2ccccc2cc2ccccc12|24|322.42800000000005|3.0745000000000013|30.74|2|1|0.2857142857142857|6|3|3|24|0|0.5583905608502697|0.491895444592038|2.9725933391070747|-0.1844354818841125|1|0|False|1|1
46677|1-amino-2-benzylsulfanyl-4-hydroxyanthracene-9,10-dione|Nc1c(SCc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O|26|361.42200000000014|4.042100000000002|80.39|5|2|0.0476190476190476|3|4|3|26|0|0.3269386934372679|0.8478091058585056|2.273066287800459|-0.0353656646606807|1|0|True|1|1
46692|1-[2-(4-chlorophenyl)ethyl]-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol;chloride|COc1cc2c(cc1O)CC[NH+](C)C2CCc1ccc(Cl)cc1|23|332.851|2.798900000000001|33.9|2|2|0.3684210526315789|4|3|2|23|4|0.9024618914550367|0.4527521671203668|3.873633581283899|0.3352551682469565|1|0|False|1|1
46693|1-[2-(4-chlorophenyl)ethyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol|COc1cc2c(cc1O)CCN(C)C2CCc1ccc(Cl)cc1|23|331.843|4.216000000000004|32.7|3|1|0.3684210526315789|4|3|2|23|2|0.9102803365260966|0.5461029665231565|2.6733716012896416|0.6195165798752174|1|0|False|1|1
46699|4-isothiocyanato-N-pyrimidin-2-ylbenzenesulfonamide|O=S(=O)(Nc1ncccn1)c1ccc(N=C=S)cc1|19|292.345|2.0117000000000003|84.31|6|1|0.0|4|2|2|19|0|0.6880435053195995|0.6872795236374304|2.4571079178834925|-1.819512318360421|1|0|False|1|1
46703|5-[(2-chlorophenyl)diazenyl]-3-methyl-1,2-oxazol-4-ol|Cc1noc(N=Nc2ccccc2Cl)c1O|16|237.646|3.75742|70.98|5|1|0.1|2|2|2|16|0|0.8086640126049387|0.6182226559982184|2.9902284753483315|-1.258656152442556|1|0|True|1|1
46706|aziridin-1-yl-[3-[bis(2-chloroethyl)amino]-4-methylphenyl]methanone;hydrate|Cc1ccc(C(=O)N2CC2)cc1N(CCCl)CCCl|19|301.217|2.734820000000001|23.32|2|0|0.5|6|2|1|19|0|0.5955951777203096|0.2429469346895691|2.3049196535836884|-1.3432638479873535|1|0|False|1|1
46707|3-(4-acetamidoisoquinolin-2-ium-2-yl)propyl-trimethylazanium;dibromide|CC(=O)Nc1c[n+](CCC[N+](C)(C)C)cc2ccccc12|21|287.40700000000004|2.1819999999999995|32.980000000000004|1|1|0.4117647058823529|5|2|2|21|0|0.6634333948354708|0.3595560596985974|2.8478353976205|0.0207288677163285|1|0|False|1|1
46708|3-(4-acetamidoisoquinolin-2-ium-2-yl)propyl-trimethylazanium|CC(=O)Nc1c[n+](CCC[N+](C)(C)C)cc2ccccc12|21|287.40700000000004|2.1819999999999995|32.980000000000004|1|1|0.4117647058823529|5|2|2|21|0|0.6634333948354708|0.3595560596985974|2.8478353976205|0.0207288677163285|1|0|False|1|1
46709|3-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propyl-trimethylazanium;dibromide|COc1cc2cc[n+](CCC[N+](C)(C)C)cc2cc1OC|21|290.40700000000004|2.2408|22.34|2|0|0.4705882352941176|6|2|2|21|0|0.6012176636021529|0.3344054004255807|2.7409741244109487|0.6059187358359476|1|0|False|1|1
46710|3-(6,7-dimethoxyisoquinolin-2-ium-2-yl)propyl-trimethylazanium|COc1cc2cc[n+](CCC[N+](C)(C)C)cc2cc1OC|21|290.40700000000004|2.2408|22.34|2|0|0.4705882352941176|6|2|2|21|0|0.6012176636021529|0.3344054004255807|2.7409741244109487|0.6059187358359476|1|0|False|1|1
46711|2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]isoquinolin-2-ium;dibromide|C[N+]1(CCCC[n+]2ccc3ccccc3c2)CCCC1|20|270.42|3.1479000000000017|3.88|0|0|0.5|5|3|2|20|0|0.4463074811126996|0.3190784722498119|2.919174726291047|0.0475551106389399|1|0|False|1|1
46712|2-[4-(1-methylpyrrolidin-1-ium-1-yl)butyl]isoquinolin-2-ium|C[N+]1(CCCC[n+]2ccc3ccccc3c2)CCCC1|20|270.42|3.1479000000000017|3.88|0|0|0.5|5|3|2|20|0|0.4463074811126996|0.3190784722498119|2.919174726291047|0.0475551106389399|1|0|False|1|1
46713|2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]isoquinolin-2-ium;dibromide|C[N+]1(CCC[n+]2ccc3ccccc3c2)CCCC1|19|256.393|2.7578000000000014|3.88|0|0|0.4705882352941176|4|3|2|19|0|0.5848489449367309|0.305696153850544|2.97806240506298|0.0678283975889368|1|0|False|1|1
46714|2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]isoquinolin-2-ium|C[N+]1(CCC[n+]2ccc3ccccc3c2)CCCC1|19|256.393|2.7578000000000014|3.88|0|0|0.4705882352941176|4|3|2|19|0|0.5848489449367309|0.305696153850544|2.97806240506298|0.0678283975889368|1|0|False|1|1
46715|trimethyl-[3-(1-methylisoquinolin-2-ium-2-yl)propyl]azanium;dibromide|Cc1c2ccccc2cc[n+]1CCC[N+](C)(C)C|18|244.38199999999995|2.53202|3.88|0|0|0.4375|4|2|2|18|0|0.5746472194303932|0.3010698977381139|2.8238188106073|0.4643727663068221|1|0|False|1|1
46716|trimethyl-[3-(1-methylisoquinolin-2-ium-2-yl)propyl]azanium|Cc1c2ccccc2cc[n+]1CCC[N+](C)(C)C|18|244.38199999999995|2.53202|3.88|0|0|0.4375|4|2|2|18|0|0.5746472194303932|0.3010698977381139|2.8238188106073|0.4643727663068221|1|0|False|1|1
46717|trimethyl-[3-(3-methylisoquinolin-2-ium-2-yl)propyl]azanium;dibromide|Cc1cc2ccccc2c[n+]1CCC[N+](C)(C)C|18|244.38199999999995|2.532020000000001|3.88|0|0|0.4375|4|2|2|18|0|0.5746472194303932|0.3010698977381139|2.8476341952226853|0.341283349681811|1|0|False|1|1
46718|trimethyl-[3-(3-methylisoquinolin-2-ium-2-yl)propyl]azanium|Cc1cc2ccccc2c[n+]1CCC[N+](C)(C)C|18|244.38199999999995|2.532020000000001|3.88|0|0|0.4375|4|2|2|18|0|0.5746472194303932|0.3010698977381139|2.8476341952226853|0.341283349681811|1|0|False|1|1
46719|2-(3-pyridin-1-ium-1-ylpropyl)isoquinolin-2-ium;dibromide|c1cc[n+](CCC[n+]2ccc3ccccc3c2)cc1|19|250.34500000000003|2.5051000000000005|7.76|0|0|0.1764705882352941|4|3|3|19|0|0.6285810442390657|0.1961346921657611|2.640031939475934|-0.1615864766802895|1|0|False|1|1
46720|2-(3-pyridin-1-ium-1-ylpropyl)isoquinolin-2-ium|c1cc[n+](CCC[n+]2ccc3ccccc3c2)cc1|19|250.34500000000003|2.5051000000000005|7.76|0|0|0.1764705882352941|4|3|3|19|0|0.6285810442390657|0.1961346921657611|2.640031939475934|-0.1615864766802895|1|0|False|1|1
46723|3-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl-trimethylazanium;dibromide|CC1c2ccccc2CC[N+]1(C)CCC[N+](C)(C)C|19|262.4409999999999|2.8466000000000014|0.0|0|0|0.6470588235294118|4|2|1|19|4|0.7320690070781302|0.2180543115766741|3.840937544733991|0.8693746991003741|1|0|False|1|1
46724|3-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl-trimethylazanium|CC1c2ccccc2CC[N+]1(C)CCC[N+](C)(C)C|19|262.4409999999999|2.8466000000000014|0.0|0|0|0.6470588235294118|4|2|1|19|4|0.7320690070781302|0.2180543115766741|3.840937544733991|0.8693746991003741|1|0|False|1|1
46725|3-(2-ethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl-trimethylazanium;dibromide|CC[N+]1(CCC[N+](C)(C)C)CCc2ccccc2C1|19|262.44100000000003|2.675700000000001|0.0|0|0|0.6470588235294118|5|2|1|19|2|0.7158057228893622|0.2231105592342037|3.5923209549373443|0.5927958070996369|1|0|False|1|1
46726|3-(2-ethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl-trimethylazanium|CC[N+]1(CCC[N+](C)(C)C)CCc2ccccc2C1|19|262.44100000000003|2.675700000000001|0.0|0|0|0.6470588235294118|5|2|1|19|2|0.7158057228893622|0.2231105592342037|3.5923209549373443|0.5927958070996369|1|0|False|1|1
46727|2-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-3,4-dihydro-1H-isoquinolin-2-ium;dibromide|C[N+]1(CCC[N+]2(C)CCc3ccccc3C2)CCCC1|20|274.45200000000006|2.8198000000000008|0.0|0|0|0.6666666666666666|4|3|1|20|2|0.7407570199106326|0.2208664496963562|3.654741147477905|0.393508158847315|1|0|False|1|1
46728|2-methyl-2-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-3,4-dihydro-1H-isoquinolin-2-ium|C[N+]1(CCC[N+]2(C)CCc3ccccc3C2)CCCC1|20|274.45200000000006|2.8198000000000008|0.0|0|0|0.6666666666666666|4|3|1|20|2|0.7407570199106326|0.2208664496963562|3.654741147477905|0.393508158847315|1|0|False|1|1
46729|trimethyl-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl]azanium;dibromide|C[N+](C)(C)CCC[N+]1(C)CCc2ccccc2C1|18|248.414|2.2856|0.0|0|0|0.625|4|2|1|18|2|0.7172777417543823|0.2134642905535182|3.467365881526659|0.8505037693845057|1|0|False|1|1
46730|trimethyl-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propyl]azanium|C[N+](C)(C)CCC[N+]1(C)CCc2ccccc2C1|18|248.414|2.2856|0.0|0|0|0.625|4|2|1|18|2|0.7172777417543823|0.2134642905535182|3.467365881526659|0.8505037693845057|1|0|False|1|1
46732|3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl-trimethylazanium|C[N+](C)(C)CCCN1CCc2ccccc2C1|17|233.379|2.140999999999999|3.24|1|0|0.6|4|2|1|17|0|0.7202890918171065|0.2328430255326728|2.261342543379019|-0.4297890922810529|1|0|False|1|1
46733|triethyl(3-isoquinolin-2-ium-2-ylpropyl)azanium;dibromide|CC[N+](CC)(CC)CCC[n+]1ccc2ccccc2c1|20|272.43600000000004|3.393900000000002|3.88|0|0|0.5|7|2|2|20|0|0.5371516263654528|0.3222793650060482|2.866079358144473|0.07408516133063|1|0|False|1|1
46734|triethyl(3-isoquinolin-2-ium-2-ylpropyl)azanium|CC[N+](CC)(CC)CCC[n+]1ccc2ccccc2c1|20|272.43600000000004|3.393900000000002|3.88|0|0|0.5|7|2|2|20|0|0.5371516263654528|0.3222793650060482|2.866079358144473|0.07408516133063|1|0|False|1|1
46735|5-isoquinolin-2-ium-2-ylpentyl(trimethyl)azanium;dibromide|C[N+](C)(C)CCCCC[n+]1ccc2ccccc2c1|19|258.409|3.003800000000001|3.88|0|0|0.4705882352941176|6|2|2|19|0|0.425914350834976|0.3172820894947775|2.6428181742937475|0.3346755725636106|1|0|False|1|1
46736|5-isoquinolin-2-ium-2-ylpentyl(trimethyl)azanium|C[N+](C)(C)CCCCC[n+]1ccc2ccccc2c1|19|258.409|3.003800000000001|3.88|0|0|0.4705882352941176|6|2|2|19|0|0.425914350834976|0.3172820894947775|2.6428181742937475|0.3346755725636106|1|0|False|1|1
46737|1-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol;2-hydroxy-2-oxoacetate|COc1ccc2c(c1O)CC[NH+](C)C2CCc1ccc(Cl)cc1|23|332.851|2.798900000000001|33.9|2|2|0.3684210526315789|4|3|2|23|4|0.9024618914550367|0.4527521671203668|3.9110863623489855|0.308873884596087|1|0|False|1|1
46738|1-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol|COc1ccc2c(c1O)CCN(C)C2CCc1ccc(Cl)cc1|23|331.843|4.216000000000004|32.7|3|1|0.3684210526315789|4|3|2|23|2|0.9102803365260966|0.5461029665231565|2.7474336131239614|0.5600918619617826|1|0|False|1|1
46739|1-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol;chloride|COc1cc2c(cc1O)C(CCc1ccc(Cl)cc1)[NH+](C)CC2|23|332.85100000000006|2.798900000000001|33.9|2|2|0.3684210526315789|4|3|2|23|4|0.9024618914550367|0.4527521671203668|3.872689912644845|0.3542047891460869|1|0|False|1|1
46740|1-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol|COc1cc2c(cc1O)C(CCc1ccc(Cl)cc1)N(C)CC2|23|331.8430000000001|4.216000000000004|32.7|3|1|0.3684210526315789|4|3|2|23|2|0.9102803365260964|0.5461029665231566|2.6724279326505886|0.638466200774348|1|0|False|1|1
46741|sodium;2,4-dichloro-6-nitrophenolate|O=[N+]([O-])c1cc(Cl)cc(Cl)c1[O-]|12|206.992|1.9751999999999992|66.2|3|0|0.0|1|1|1|12|0|0.5217057850144579|0.2689196502079418|2.9647847375864984|-1.576369579620584|1|0|False|1|1
46753|trimethyl-[3-[3-(trimethylazaniumyl)phenoxy]carbonyloxyphenyl]azanium|C[N+](C)(C)c1cccc(OC(=O)Oc2cccc([N+](C)(C)C)c2)c1|24|330.42800000000005|3.6578000000000026|35.53|3|0|0.3157894736842105|4|2|2|24|0|0.4874960657112462|0.4663505673282874|2.979522034759249|0.1249222892942583|1|0|False|1|1
46754|[3-(4-chlorobenzoyl)oxyphenyl]-trimethylazanium;bromide|C[N+](C)(C)c1cccc(OC(=O)c2ccc(Cl)cc2)c1|20|290.77|3.755900000000003|26.3|2|0|0.1875|3|2|2|20|0|0.4887214104162244|0.3221210176903264|2.194980131055773|-0.3802033459983649|1|0|False|1|1
46755|[3-(4-chlorobenzoyl)oxyphenyl]-trimethylazanium|C[N+](C)(C)c1cccc(OC(=O)c2ccc(Cl)cc2)c1|20|290.77|3.755900000000003|26.3|2|0|0.1875|3|2|2|20|0|0.4887214104162244|0.3221210176903264|2.194980131055773|-0.3802033459983649|1|0|False|1|1
46756|[3-(3-chlorobenzoyl)oxyphenyl]-trimethylazanium;bromide|C[N+](C)(C)c1cccc(OC(=O)c2cccc(Cl)c2)c1|20|290.77|3.755900000000003|26.3|2|0|0.1875|3|2|2|20|0|0.4887214104162244|0.3221210176903264|2.2671639072795493|-0.4911147019728151|1|0|False|1|1
46757|[3-(3-chlorobenzoyl)oxyphenyl]-trimethylazanium|C[N+](C)(C)c1cccc(OC(=O)c2cccc(Cl)c2)c1|20|290.77|3.755900000000003|26.3|2|0|0.1875|3|2|2|20|0|0.4887214104162244|0.3221210176903264|2.2671639072795493|-0.4911147019728151|1|0|False|1|1
46759|dibenzyl-(2-chloroethyl)-methylazanium|C[N+](CCCl)(Cc1ccccc1)Cc1ccccc1|19|274.81500000000005|4.072200000000003|0.0|0|0|0.2941176470588235|6|2|2|19|0|0.5501774457385923|0.3244093120034926|2.338772579888154|0.0666586571433579|1|0|False|1|1
46762|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-propan-2-ylazanium;chloride|CC(C)[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.950500000000001|46.53|3|1|0.3809523809523809|7|2|2|25|0|0.6215371603296747|0.619549303620669|2.5334806676147696|-0.076825129413244|1|0|False|1|1
46763|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-propan-2-ylazanium|CC(C)[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.950500000000001|46.53|3|1|0.3809523809523809|7|2|2|25|0|0.6215371603296747|0.619549303620669|2.5334806676147696|-0.076825129413244|1|0|False|1|1
46764|diethyl-[3-(2-hydroxy-2,2-diphenylacetyl)oxypropyl]-methylazanium;chloride|CC[N+](C)(CC)CCCOC(=O)C(O)(c1ccccc1)c1ccccc1|26|356.48600000000005|3.342200000000002|46.53|3|1|0.4090909090909091|9|2|2|26|0|0.4257805505617348|0.5409090204734863|2.503638762382524|-0.0842179095951538|1|0|False|1|1
46765|diethyl-[3-(2-hydroxy-2,2-diphenylacetyl)oxypropyl]-methylazanium|CC[N+](C)(CC)CCCOC(=O)C(O)(c1ccccc1)c1ccccc1|26|356.48600000000005|3.342200000000002|46.53|3|1|0.4090909090909091|9|2|2|26|0|0.4257805505617348|0.5409090204734863|2.503638762382524|-0.0842179095951538|1|0|False|1|1
46766|ethyl-[3-(2-hydroxy-2,2-diphenylacetyl)oxypropyl]-dimethylazanium;chloride|CC[N+](C)(C)CCCOC(=O)C(O)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.9521000000000006|46.53|3|1|0.3809523809523809|8|2|2|25|0|0.4557342045522833|0.5990179037945468|2.4265235438689494|-0.0989186751271039|1|0|False|1|1
46767|ethyl-[3-(2-hydroxy-2,2-diphenylacetyl)oxypropyl]-dimethylazanium|CC[N+](C)(C)CCCOC(=O)C(O)(c1ccccc1)c1ccccc1|25|342.45900000000006|2.9521000000000006|46.53|3|1|0.3809523809523809|8|2|2|25|0|0.4557342045522833|0.5990179037945468|2.4265235438689494|-0.0989186751271039|1|0|False|1|1
46768|diethyl-methyl-(3-phenoxycarbonylphenyl)azanium;bromide|CC[N+](C)(CC)c1cccc(C(=O)Oc2ccccc2)c1|21|284.379|3.8827000000000034|26.3|2|0|0.2777777777777778|5|2|2|21|0|0.4729404140012484|0.3459175821132549|2.412181299702052|-0.160974474862919|1|0|False|1|1
46769|diethyl-methyl-(3-phenoxycarbonylphenyl)azanium|CC[N+](C)(CC)c1cccc(C(=O)Oc2ccccc2)c1|21|284.379|3.8827000000000034|26.3|2|0|0.2777777777777778|5|2|2|21|0|0.4729404140012484|0.3459175821132549|2.412181299702052|-0.160974474862919|1|0|False|1|1
46770|(2-benzoyloxyphenyl)-trimethylazanium;bromide|C[N+](C)(C)c1ccccc1OC(=O)c1ccccc1|19|256.32499999999993|3.102500000000002|26.3|2|0|0.1875|3|2|2|19|0|0.4789858746123287|0.3094412320861547|2.118690743234243|0.0347638159493684|1|0|False|1|1
46771|(2-benzoyloxyphenyl)-trimethylazanium|C[N+](C)(C)c1ccccc1OC(=O)c1ccccc1|19|256.32499999999993|3.102500000000002|26.3|2|0|0.1875|3|2|2|19|0|0.4789858746123287|0.3094412320861547|2.118690743234243|0.0347638159493684|1|0|False|1|1
46772|(4-benzoyloxyphenyl)-trimethylazanium;bromide|C[N+](C)(C)c1ccc(OC(=O)c2ccccc2)cc1|19|256.325|3.102500000000002|26.3|2|0|0.1875|3|2|2|19|0|0.4789858746123288|0.3094412320861547|2.06216708575964|-0.1536053956095421|1|0|False|1|1
46773|(4-benzoyloxyphenyl)-trimethylazanium|C[N+](C)(C)c1ccc(OC(=O)c2ccccc2)cc1|19|256.325|3.102500000000002|26.3|2|0|0.1875|3|2|2|19|0|0.4789858746123288|0.3094412320861547|2.06216708575964|-0.1536053956095421|1|0|False|1|1
46774|(2-benzoyloxyphenyl)methyl-trimethylazanium;bromide|C[N+](C)(C)Cc1ccccc1OC(=O)c1ccccc1|20|270.352|3.112000000000002|26.3|2|0|0.2352941176470588|4|2|2|20|0|0.4845777434385043|0.3312323543470818|2.0366174437430864|-0.05617763682362|1|0|False|1|1
46775|(2-benzoyloxyphenyl)methyl-trimethylazanium|C[N+](C)(C)Cc1ccccc1OC(=O)c1ccccc1|20|270.352|3.112000000000002|26.3|2|0|0.2352941176470588|4|2|2|20|0|0.4845777434385043|0.3312323543470818|2.0366174437430864|-0.05617763682362|1|0|False|1|1
46776|(3-benzoyloxyphenyl)-trimethylazanium;bromide|C[N+](C)(C)c1cccc(OC(=O)c2ccccc2)c1|19|256.325|3.102500000000002|26.3|2|0|0.1875|3|2|2|19|0|0.4789858746123288|0.3094412320861547|2.1384698433793794|-0.0628499072061737|1|0|False|1|1
46777|(3-benzoyloxyphenyl)-trimethylazanium|C[N+](C)(C)c1cccc(OC(=O)c2ccccc2)c1|19|256.325|3.102500000000002|26.3|2|0|0.1875|3|2|2|19|0|0.4789858746123288|0.3094412320861547|2.1384698433793794|-0.0628499072061737|1|0|False|1|1
46780|benzyl-(3-hydroxyphenyl)-dimethylazanium;bromide|C[N+](C)(Cc1ccccc1)c1cccc(O)c1|17|228.315|3.1593000000000018|20.23|1|1|0.2|3|2|2|17|0|0.8000263308079968|0.2821281710322412|2.4131915818405574|0.3634420037529471|1|0|False|1|1
46781|benzyl-(3-hydroxyphenyl)-dimethylazanium|C[N+](C)(Cc1ccccc1)c1cccc(O)c1|17|228.315|3.1593000000000018|20.23|1|1|0.2|3|2|2|17|0|0.8000263308079968|0.2821281710322412|2.4131915818405574|0.3634420037529471|1|0|False|1|1
46782|benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;thiocyanate|CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1|30|412.6380000000001|6.072400000000007|18.46|2|0|0.5555555555555556|11|2|2|30|0|0.3292005565604121|0.2686833659186999|2.5343817250458844|-0.6111895432084633|0|0|False|1|1
46783|diethyl-methyl-[2-[2-(4-phenylphenyl)acetyl]oxyethyl]azanium;iodide|CC[N+](C)(CC)CCOC(=O)Cc1ccc(-c2ccccc2)cc1|24|326.46|3.925700000000002|26.3|2|0|0.3809523809523809|8|2|2|24|0|0.5426623341326386|0.3518684756777109|2.2119124419990683|-0.128985158969725|1|0|False|1|1
46784|diethyl-methyl-[2-[2-(4-phenylphenyl)acetyl]oxyethyl]azanium|CC[N+](C)(CC)CCOC(=O)Cc1ccc(-c2ccccc2)cc1|24|326.46|3.925700000000002|26.3|2|0|0.3809523809523809|8|2|2|24|0|0.5426623341326386|0.3518684756777109|2.2119124419990683|-0.128985158969725|1|0|False|1|1
46785|triethyl-[2-[2-(4-phenylphenyl)acetyl]oxyethyl]azanium;iodide|CC[N+](CC)(CC)CCOC(=O)Cc1ccc(-c2ccccc2)cc1|25|340.487|4.315800000000004|26.3|2|0|0.4090909090909091|9|2|2|25|0|0.5019722504424495|0.3174122530390489|2.2688854723629923|-0.19399107388868|1|0|False|1|1
46786|triethyl-[2-[2-(4-phenylphenyl)acetyl]oxyethyl]azanium|CC[N+](CC)(CC)CCOC(=O)Cc1ccc(-c2ccccc2)cc1|25|340.487|4.315800000000004|26.3|2|0|0.4090909090909091|9|2|2|25|0|0.5019722504424495|0.3174122530390489|2.2688854723629923|-0.19399107388868|1|0|False|1|1
46787|diethyl-methyl-[2-(2-phenylphenoxy)ethyl]azanium;iodide|CC[N+](C)(CC)CCOc1ccccc1-c1ccccc1|21|284.423|4.218800000000004|9.23|1|0|0.3684210526315789|7|2|2|21|0|0.6917578958278957|0.2285131969903965|2.1525920819706297|-0.1994336571965237|1|0|False|1|1
46788|diethyl-methyl-[2-(2-phenylphenoxy)ethyl]azanium|CC[N+](C)(CC)CCOc1ccccc1-c1ccccc1|21|284.423|4.218800000000004|9.23|1|0|0.3684210526315789|7|2|2|21|0|0.6917578958278957|0.2285131969903965|2.1525920819706297|-0.1994336571965237|1|0|False|1|1
46789|2-hydroxyethyl-[[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methylcarbamoyl]phenyl]benzoyl]amino]methyl]-dimethylazanium;dibromide|C[N+](C)(CCO)CNC(=O)c1ccc(-c2ccc(C(=O)NC[N+](C)(C)CCO)cc2)cc1|32|444.57600000000025|0.8656000000000024|98.66|4|4|0.4166666666666667|11|2|2|32|0|0.3052990672860288|0.4205015838763875|2.949847258947381|-0.1455845712714312|1|0|False|1|1
46790|2-hydroxyethyl-[[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methylcarbamoyl]phenyl]benzoyl]amino]methyl]-dimethylazanium|C[N+](C)(CCO)CNC(=O)c1ccc(-c2ccc(C(=O)NC[N+](C)(C)CCO)cc2)cc1|32|444.57600000000025|0.8656000000000024|98.66|4|4|0.4166666666666667|11|2|2|32|0|0.3052990672860288|0.4205015838763875|2.949847258947381|-0.1455845712714312|1|0|False|1|1
46791|triethyl-[2-[4-[4-[2-oxo-2-(triethylazaniumyl)ethyl]phenyl]phenyl]acetyl]azanium;diiodide|CC[N+](CC)(CC)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](CC)(CC)CC)cc2)cc1|32|438.6560000000003|5.244800000000005|34.14|2|0|0.5|11|2|2|32|0|0.4494306866999524|0.3139784538688409|3.204483244684564|-0.1241730158593687|0|0|False|1|1
46792|triethyl-[2-[4-[4-[2-oxo-2-(triethylazaniumyl)ethyl]phenyl]phenyl]acetyl]azanium|CC[N+](CC)(CC)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](CC)(CC)CC)cc2)cc1|32|438.6560000000003|5.244800000000005|34.14|2|0|0.5|11|2|2|32|0|0.4494306866999524|0.3139784538688409|3.204483244684564|-0.1241730158593687|0|0|False|1|1
46793|[4-oxo-4-(5-phenyl-1H-indol-3-yl)butan-2-yl]azanium;chloride|CC([NH3+])CC(=O)c1c[nH]c2ccc(-c3ccccc3)cc12|21|279.36300000000006|3.038100000000002|60.5|1|2|0.1666666666666666|4|3|3|21|2|0.7084631365080344|0.453033934907801|2.936605152889989|-0.2145691428005333|1|0|False|1|1
46794|3-amino-1-(5-phenyl-1H-indol-3-yl)butan-1-one|CC(N)CC(=O)c1c[nH]c2ccc(-c3ccccc3)cc12|21|278.355|3.754900000000002|58.88|2|2|0.1666666666666666|4|3|3|21|2|0.7138864918211185|0.5417294094025948|2.525678999043836|-0.094121379044519|1|0|False|1|1
46795|(2-acetyloxy-3,5-dimethylphenyl)-trimethylazanium;bromide|CC(=O)Oc1c(C)cc(C)cc1[N+](C)(C)C|16|222.308|2.425440000000001|26.3|2|0|0.4615384615384615|2|1|1|16|0|0.4362192637653624|0.1944275419961895|2.792169488481541|0.2941259361933312|1|0|False|1|1
46796|(2-acetyloxy-3,5-dimethylphenyl)-trimethylazanium|CC(=O)Oc1c(C)cc(C)cc1[N+](C)(C)C|16|222.308|2.425440000000001|26.3|2|0|0.4615384615384615|2|1|1|16|0|0.4362192637653624|0.1944275419961895|2.792169488481541|0.2941259361933312|1|0|False|1|1
46799|[3-(4-aminobenzoyl)oxyphenyl]-trimethylazanium;bromide|C[N+](C)(C)c1cccc(OC(=O)c2ccc(N)cc2)c1|20|271.34|2.6847000000000003|52.32|3|1|0.1875|3|2|2|20|0|0.4039852909542308|0.5433904796396165|2.312972019167661|-0.05501121314405|1|0|False|1|1
46800|[3-(4-aminobenzoyl)oxyphenyl]-trimethylazanium|C[N+](C)(C)c1cccc(OC(=O)c2ccc(N)cc2)c1|20|271.34|2.6847000000000003|52.32|3|1|0.1875|3|2|2|20|0|0.4039852909542308|0.5433904796396165|2.312972019167661|-0.05501121314405|1|0|False|1|1
46818|diethyl-[2-(2-phenylprop-2-enoyloxy)ethyl]azanium;chloride|C=C(C(=O)OCC[NH+](CC)CC)c1ccccc1|18|248.346|1.1677|30.74|2|1|0.4|7|1|1|18|0|0.5798244567775805|0.2841370125561373|3.467249579838069|0.2907242893547444|1|0|False|1|1
46825|1-[(2-chlorophenyl)methyl]-1-azoniabicyclo[3.2.2]nonane;chloride|Clc1ccccc1C[N+]12CCCC(CC1)CC2|17|250.7929999999999|3.8606000000000025|0.0|0|0|0.6|2|4|1|17|0|0.699585129343689|0.190085698634343|3.577800011452396|-0.2828594472756822|1|0|False|1|1
46826|1-[(2-chlorophenyl)methyl]-1-azoniabicyclo[3.2.2]nonane|Clc1ccccc1C[N+]12CCCC(CC1)CC2|17|250.7929999999999|3.8606000000000025|0.0|0|0|0.6|2|4|1|17|0|0.699585129343689|0.190085698634343|3.577800011452396|-0.2828594472756822|1|0|False|1|1
46873|[4-[(4-amino-3-chlorophenyl)methyl]-2-chlorophenyl]azanium;chloride|Nc1ccc(Cc2ccc([NH3+])c(Cl)c2)cc1Cl|17|268.16700000000003|3.0398000000000005|53.66|1|2|0.0769230769230769|2|2|2|17|0|0.807962400518885|0.3484999129077706|2.8307173183381007|-0.3837052933779882|1|0|False|1|1
46874|4-amino-N-(2-aminoethylsulfonyl)benzenesulfonamide|NCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1|17|279.343|-1.1643999999999988|132.35|6|3|0.25|5|1|1|17|0|0.5820258524396396|0.3824262595281272|2.4355158126097862|-0.6834635218645116|1|0|False|1|1
46877|N-(9-methyl-9H-carbazol-9-ium-1-yl)acetamide;chloride|CC(=O)Nc1cccc2c1[NH+](C)c1ccccc1-2|18|239.298|2.1033|33.54|1|2|0.1333333333333333|1|3|2|18|2|0.7847818058560745|0.2768245573666857|3.6854804878615|-0.5599394857377109|1|0|False|1|1
46878|N-(9-methylcarbazol-1-yl)acetamide|CC(=O)Nc1cccc2c3ccccc3n(C)c12|18|238.29|3.289900000000002|34.03|2|1|0.1333333333333333|1|3|3|18|0|0.6931503776326917|0.3652652221309112|1.94358194182902|-0.6098825041988277|1|0|False|1|1
46879|2-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenoxy]ethyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCOc1ccc(OCC[N+](C)(CC)CC)cc1|24|338.5360000000001|3.4170000000000016|18.46|2|0|0.7|12|1|1|24|0|0.5438038304641959|0.1784142196550403|2.772687864675518|-0.0953086603535958|1|0|False|1|1
46880|2-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenoxy]ethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOc1ccc(OCC[N+](C)(CC)CC)cc1|24|338.5360000000001|3.4170000000000016|18.46|2|0|0.7|12|1|1|24|0|0.5438038304641959|0.1784142196550403|2.772687864675518|-0.0953086603535958|1|0|False|1|1
46881|trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl]azanium;diiodide|C[N+](C)(C)CCOc1ccc(OCC[N+](C)(C)C)cc1|20|282.42799999999994|1.8566|18.46|2|0|0.625|8|1|1|20|0|0.6776556317671535|0.2161501321033893|2.4142717197898005|0.061453453079905|1|0|False|1|1
46882|trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl]azanium|C[N+](C)(C)CCOc1ccc(OCC[N+](C)(C)C)cc1|20|282.42799999999994|1.8566|18.46|2|0|0.625|8|1|1|20|0|0.6776556317671535|0.2161501321033893|2.4142717197898005|0.061453453079905|1|0|False|1|1
46883|triethyl(2-phenylethyl)azanium;iodide|CC[N+](CC)(CC)CCc1ccccc1|15|206.353|3.1056000000000017|0.0|0|0|0.5714285714285714|6|1|1|15|0|0.6274089276871233|0.2128814500699715|2.292261690232488|0.0763452044006466|1|0|False|1|1
46884|triethyl(2-phenylethyl)azanium|CC[N+](CC)(CC)CCc1ccccc1|15|206.353|3.1056000000000017|0.0|0|0|0.5714285714285714|6|1|1|15|0|0.6274089276871233|0.2128814500699715|2.292261690232488|0.0763452044006466|1|0|False|1|1
46887|2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]acetyl]phenoxy]phenyl]-2-oxoethyl]-dimethylazanium;dibromide|C[N+](C)(CCO)CC(=O)c1ccc(Oc2ccc(C(=O)C[N+](C)(C)CCO)cc2)cc1|31|430.5450000000002|1.9817|83.83|5|2|0.4166666666666667|12|2|2|31|0|0.3974390141981559|0.6395077879698091|2.897236011294705|0.0047605843805548|1|0|False|1|1
46888|2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]acetyl]phenoxy]phenyl]-2-oxoethyl]-dimethylazanium|C[N+](C)(CCO)CC(=O)c1ccc(Oc2ccc(C(=O)C[N+](C)(C)CCO)cc2)cc1|31|430.5450000000002|1.9817|83.83|5|2|0.4166666666666667|12|2|2|31|0|0.3974390141981559|0.6395077879698091|2.897236011294705|0.0047605843805548|1|0|False|1|1
46915|trimethyl-[3-(2-phenylacetyl)oxyphenyl]azanium;bromide|C[N+](C)(C)c1cccc(OC(=O)Cc2ccccc2)c1|20|270.352|3.031400000000001|26.3|2|0|0.2352941176470588|4|2|2|20|0|0.4847615994351697|0.3310422520177659|2.2306935426441843|-0.11737982883894|1|0|False|1|1
46916|trimethyl-[3-(2-phenylacetyl)oxyphenyl]azanium|C[N+](C)(C)c1cccc(OC(=O)Cc2ccccc2)c1|20|270.352|3.031400000000001|26.3|2|0|0.2352941176470588|4|2|2|20|0|0.4847615994351697|0.3310422520177659|2.2306935426441843|-0.11737982883894|1|0|False|1|1
46917|[cyano(phenyl)methyl]-triethylazanium;bromide|CC[N+](CC)(CC)C(C#N)c1ccccc1|16|217.336|3.1277800000000013|23.79|1|0|0.5|5|1|1|16|2|0.6951054841311534|0.1853149295688185|3.428916581232725|-0.3949714851894938|1|0|False|1|1
46918|[cyano(phenyl)methyl]-triethylazanium|CC[N+](CC)(CC)C(C#N)c1ccccc1|16|217.336|3.1277800000000013|23.79|1|0|0.5|5|1|1|16|2|0.6951054841311534|0.1853149295688185|3.428916581232725|-0.3949714851894938|1|0|False|1|1
46919|[2,4-dimethyl-5-(methylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CNC(=O)Oc1cc([N+](C)(C)C)c(C)cc1C|17|237.323|2.2183400000000004|38.33|2|1|0.4615384615384615|2|1|1|17|0|0.8009155395712444|0.2574360572192704|2.903641756665732|0.0314126905786647|1|0|False|1|1
46920|[2,4-dimethyl-5-(methylcarbamoyloxy)phenyl]-trimethylazanium|CNC(=O)Oc1cc([N+](C)(C)C)c(C)cc1C|17|237.323|2.2183400000000004|38.33|2|1|0.4615384615384615|2|1|1|17|0|0.8009155395712444|0.2574360572192704|2.903641756665732|0.0314126905786647|1|0|False|1|1
46921|benzyl-[[3-[[benzyl(dimethyl)azaniumyl]methyl]-2-methoxy-4,6-dimethylphenyl]methyl]-dimethylazanium;dichloride|COc1c(C[N+](C)(C)Cc2ccccc2)c(C)cc(C)c1C[N+](C)(C)Cc1ccccc1|32|432.6520000000002|5.865240000000007|9.23|1|0|0.3793103448275862|9|3|3|32|0|0.3845812199273282|0.2447039679812526|2.878587405879101|0.0853282140990968|0|0|False|1|1
46922|benzyl-[[3-[[benzyl(dimethyl)azaniumyl]methyl]-2-methoxy-4,6-dimethylphenyl]methyl]-dimethylazanium|COc1c(C[N+](C)(C)Cc2ccccc2)c(C)cc(C)c1C[N+](C)(C)Cc1ccccc1|32|432.6520000000002|5.865240000000007|9.23|1|0|0.3793103448275862|9|3|3|32|0|0.3845812199273282|0.2447039679812526|2.878587405879101|0.0853282140990968|0|0|False|1|1
46923|[3-[(4-methoxyphenyl)carbamoyloxy]phenyl]-trimethylazanium;iodide|COc1ccc(NC(=O)Oc2cccc([N+](C)(C)C)c2)cc1|22|301.36600000000004|3.5028000000000024|47.56|3|1|0.2352941176470588|4|2|2|22|0|0.8792222572133113|0.5813254875705229|2.230924366013994|-0.521486182879991|1|0|False|1|1
46924|[3-[(4-methoxyphenyl)carbamoyloxy]phenyl]-trimethylazanium|COc1ccc(NC(=O)Oc2cccc([N+](C)(C)C)c2)cc1|22|301.36600000000004|3.5028000000000024|47.56|3|1|0.2352941176470588|4|2|2|22|0|0.8792222572133113|0.5813254875705229|2.230924366013994|-0.521486182879991|1|0|False|1|1
46928|trimethyl-[3-[2-(methylamino)-2-oxoethoxy]phenyl]azanium|CNC(=O)COc1cccc([N+](C)(C)C)c1|16|223.296|1.008099999999999|38.33|2|1|0.4166666666666667|4|1|1|16|0|0.7735810143284102|0.2824930238508686|2.4559899780316954|-0.7265755855098748|1|0|False|1|1
46929|2-hydroxyethyl-[2-[4-[[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]-dimethylazanium;dibromide|C[N+](C)(CCO)C(=O)Cc1ccc(Cc2ccc(CC(=O)[N+](C)(C)CCO)cc2)cc1|31|428.5730000000002|1.5530000000000004|74.6|4|2|0.44|10|2|2|31|0|0.563409932064947|0.6357120689761078|3.1368060012068266|0.1089180193238774|1|0|False|1|1
46930|2-hydroxyethyl-[2-[4-[[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]methyl]phenyl]acetyl]-dimethylazanium|C[N+](C)(CCO)C(=O)Cc1ccc(Cc2ccc(CC(=O)[N+](C)(C)CCO)cc2)cc1|31|428.5730000000002|1.5530000000000004|74.6|4|2|0.44|10|2|2|31|0|0.563409932064947|0.6357120689761078|3.1368060012068266|0.1089180193238774|1|0|False|1|1
46935|[cyano(phenyl)methyl]-diethyl-methylazanium;iodide|CC[N+](C)(CC)C(C#N)c1ccccc1|15|203.30900000000003|2.737680000000001|23.79|1|0|0.4615384615384615|4|1|1|15|2|0.6902090140275605|0.1777350554046525|3.4203626437570467|-0.3137348604405267|1|0|False|1|1
46936|[cyano(phenyl)methyl]-diethyl-methylazanium|CC[N+](C)(CC)C(C#N)c1ccccc1|15|203.30900000000003|2.737680000000001|23.79|1|0|0.4615384615384615|4|1|1|15|2|0.6902090140275605|0.1777350554046525|3.4203626437570467|-0.3137348604405267|1|0|False|1|1
46943|benzyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium;chloride|CNC(=O)Oc1cc([N+](C)(C)Cc2ccccc2)ccc1C|22|299.39400000000006|3.4803200000000025|38.33|2|1|0.2777777777777778|4|2|2|22|0|0.877807307030513|0.4476185225109979|2.6093488300745253|-0.0107745307734863|1|0|False|1|1
46944|benzyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium|CNC(=O)Oc1cc([N+](C)(C)Cc2ccccc2)ccc1C|22|299.39400000000006|3.4803200000000025|38.33|2|1|0.2777777777777778|4|2|2|22|0|0.877807307030513|0.4476185225109979|2.6093488300745253|-0.0107745307734863|1|0|False|1|1
46945|[3-(dimethylcarbamoyloxy)-4-methylphenyl]-diethyl-methylazanium;iodide|CC[N+](C)(CC)c1ccc(C)c(OC(=O)N(C)C)c1|19|265.37699999999995|3.032320000000001|29.54|2|0|0.5333333333333333|4|1|1|19|0|0.7831451568853368|0.2395317264011143|2.9619406358322085|-0.2666573775025|1|0|False|1|1
46946|[3-(dimethylcarbamoyloxy)-4-methylphenyl]-diethyl-methylazanium|CC[N+](C)(CC)c1ccc(C)c(OC(=O)N(C)C)c1|19|265.37699999999995|3.032320000000001|29.54|2|0|0.5333333333333333|4|1|1|19|0|0.7831451568853368|0.2395317264011143|2.9619406358322085|-0.2666573775025|1|0|False|1|1
46947|[4-(dimethylcarbamoyloxy)-2-methylphenyl]-diethyl-methylazanium;iodide|CC[N+](C)(CC)c1ccc(OC(=O)N(C)C)cc1C|19|265.37699999999995|3.032320000000001|29.54|2|0|0.5333333333333333|4|1|1|19|0|0.7831451568853368|0.2395317264011143|3.024774481986056|-0.3319462936575684|1|0|False|1|1
46948|[4-(dimethylcarbamoyloxy)-2-methylphenyl]-diethyl-methylazanium|CC[N+](C)(CC)c1ccc(OC(=O)N(C)C)cc1C|19|265.37699999999995|3.032320000000001|29.54|2|0|0.5333333333333333|4|1|1|19|0|0.7831451568853368|0.2395317264011143|3.024774481986056|-0.3319462936575684|1|0|False|1|1
46949|diethyl-methyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium;iodide|CC[N+](C)(CC)c1ccc(C)c(OC(=O)NC)c1|18|251.35|2.6901200000000003|38.33|2|1|0.5|4|1|1|18|0|0.8355234554471379|0.2992092068312031|2.9921538875303764|0.1089991903066277|1|0|False|1|1
46950|diethyl-methyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium|CC[N+](C)(CC)c1ccc(C)c(OC(=O)NC)c1|18|251.35|2.6901200000000003|38.33|2|1|0.5|4|1|1|18|0|0.8355234554471379|0.2992092068312031|2.9921538875303764|0.1089991903066277|1|0|False|1|1
46951|diethyl-methyl-[2-methyl-4-(methylcarbamoyloxy)phenyl]azanium;iodide|CC[N+](C)(CC)c1ccc(OC(=O)NC)cc1C|18|251.35|2.690120000000001|38.33|2|1|0.5|4|1|1|18|0|0.8355234554471379|0.2992092068312031|3.0509192721457605|-0.0218734644593333|1|0|False|1|1
46952|diethyl-methyl-[2-methyl-4-(methylcarbamoyloxy)phenyl]azanium|CC[N+](C)(CC)c1ccc(OC(=O)NC)cc1C|18|251.35|2.690120000000001|38.33|2|1|0.5|4|1|1|18|0|0.8355234554471379|0.2992092068312031|3.0509192721457605|-0.0218734644593333|1|0|False|1|1
46953|(2-ethoxy-2-oxoethyl)-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium;chloride|CCOC(=O)C[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1|21|295.359|1.84322|64.63|4|1|0.4666666666666667|5|1|1|21|0|0.6648159365856582|0.5104201127302782|2.8867482907618403|-0.0323075303085952|1|0|False|1|1
46954|(2-ethoxy-2-oxoethyl)-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium|CCOC(=O)C[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1|21|295.359|1.84322|64.63|4|1|0.4666666666666667|5|1|1|21|0|0.6648159365856582|0.5104201127302782|2.8867482907618403|-0.0323075303085952|1|0|False|1|1
46955|ethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium;chloride|CC[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1|17|237.323|2.30002|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8191559451786042|0.2783549984644314|2.9661865818405566|0.0448352261733705|1|0|False|1|1
46956|[4-(dimethylcarbamoyloxy)-2-methylphenyl]-ethyl-dimethylazanium;iodide|CC[N+](C)(C)c1ccc(OC(=O)N(C)C)cc1C|18|251.35|2.642220000000001|29.54|2|0|0.5|3|1|1|18|0|0.7729013161954941|0.2230298510354224|2.880840630574566|-0.3704617912456556|1|0|False|1|1
46957|[4-(dimethylcarbamoyloxy)-2-methylphenyl]-ethyl-dimethylazanium|CC[N+](C)(C)c1ccc(OC(=O)N(C)C)cc1C|18|251.35|2.642220000000001|29.54|2|0|0.5|3|1|1|18|0|0.7729013161954941|0.2230298510354224|2.880840630574566|-0.3704617912456556|1|0|False|1|1
46958|ethyl-dimethyl-[2-methyl-4-(methylcarbamoyloxy)phenyl]azanium;iodide|CC[N+](C)(C)c1ccc(OC(=O)NC)cc1C|17|237.323|2.30002|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8191559451786042|0.2783549984644314|2.9057650433790183|-0.0444150013644705|1|0|False|1|1
46959|ethyl-dimethyl-[2-methyl-4-(methylcarbamoyloxy)phenyl]azanium|CC[N+](C)(C)c1ccc(OC(=O)NC)cc1C|17|237.323|2.30002|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8191559451786042|0.2783549984644314|2.9057650433790183|-0.0444150013644705|1|0|False|1|1
46960|2-hydroxyethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium;iodide|CNC(=O)Oc1cc([N+](C)(C)CCO)ccc1C|18|253.322|1.2724199999999997|58.56|3|2|0.4615384615384615|4|1|1|18|0|0.7945248567406943|0.4039468536868111|3.010358695222684|0.3161219156939612|1|0|False|1|1
46961|2-hydroxyethyl-dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium|CNC(=O)Oc1cc([N+](C)(C)CCO)ccc1C|18|253.322|1.2724199999999997|58.56|3|2|0.4615384615384615|4|1|1|18|0|0.7945248567406943|0.4039468536868111|3.010358695222684|0.3161219156939612|1|0|False|1|1
46963|trimethyl-[4-(methylcarbamoyloxymethyl)phenyl]azanium;chloride|CNC(=O)OCc1ccc([N+](C)(C)C)cc1|16|223.296|1.7393|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7926078527478442|0.2719316522576753|2.4723219994986003|-0.0542248241239875|1|0|True|1|1
46964|trimethyl-[4-(methylcarbamoyloxymethyl)phenyl]azanium|CNC(=O)OCc1ccc([N+](C)(C)C)cc1|16|223.296|1.7393|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7926078527478442|0.2719316522576753|2.4723219994986003|-0.0542248241239875|1|0|True|1|1
46965|trimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]azanium;chloride|CNC(=O)Oc1cc([N+](C)(C)C)ccc1C|16|223.296|1.90992|38.33|2|1|0.4166666666666667|2|1|1|16|0|0.7777255550543752|0.2525012533233819|2.741638585238441|0.0937389742711437|1|0|False|1|1
46968|(3-carbamoyloxy-4-methylphenyl)-trimethylazanium;iodide|Cc1ccc([N+](C)(C)C)cc1OC(N)=O|15|209.269|1.64922|52.32|2|1|0.3636363636363636|2|1|1|15|0|0.7528297709515878|0.2682065711004286|2.7527485034193013|0.1947546809605999|1|0|False|1|1
46969|(3-carbamoyloxy-4-methylphenyl)-trimethylazanium|Cc1ccc([N+](C)(C)C)cc1OC(N)=O|15|209.269|1.64922|52.32|2|1|0.3636363636363636|2|1|1|15|0|0.7528297709515878|0.2682065711004286|2.7527485034193013|0.1947546809605999|1|0|False|1|1
46970|[2-(dimethylcarbamoyloxy)-3-methylphenyl]-trimethylazanium;iodide|Cc1cccc([N+](C)(C)C)c1OC(=O)N(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.8033106377846124|-0.3560127647541647|1|0|False|1|1
46971|[2-(dimethylcarbamoyloxy)-3-methylphenyl]-trimethylazanium|Cc1cccc([N+](C)(C)C)c1OC(=O)N(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.8033106377846124|-0.3560127647541647|1|0|False|1|1
46972|[3-(dimethylcarbamoyloxy)-4-methylphenyl]-trimethylazanium;iodide|Cc1ccc([N+](C)(C)C)cc1OC(=O)N(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.711718330092305|-0.3252148241016764|1|0|False|1|1
46973|[3-(dimethylcarbamoyloxy)-4-methylphenyl]-trimethylazanium|Cc1ccc([N+](C)(C)C)cc1OC(=O)N(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.711718330092305|-0.3252148241016764|1|0|False|1|1
46974|[4-(dimethylcarbamoyloxy)-3-methylphenyl]-trimethylazanium;iodide|Cc1cc([N+](C)(C)C)ccc1OC(=O)N(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.704697700721674|-0.3597368419574412|1|0|False|1|1
46975|[4-(dimethylcarbamoyloxy)-3-methylphenyl]-trimethylazanium|Cc1cc([N+](C)(C)C)ccc1OC(=O)N(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.704697700721674|-0.3597368419574412|1|0|False|1|1
46976|[4-(dimethylcarbamoyloxy)-2-methylphenyl]-trimethylazanium;iodide|Cc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.735055393029368|-0.3777855253206353|1|0|False|1|1
46977|[4-(dimethylcarbamoyloxy)-2-methylphenyl]-trimethylazanium|Cc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.735055393029368|-0.3777855253206353|1|0|False|1|1
46978|[3-[methoxy(methyl)carbamoyl]oxy-4-methylphenyl]-trimethylazanium;iodide|CON(C)C(=O)Oc1cc([N+](C)(C)C)ccc1C|18|253.322|2.18372|38.77|3|0|0.4615384615384615|3|1|1|18|0|0.6119722770197902|0.2914312701960655|2.9752713998053366|-0.410619431002361|1|0|False|1|1
46979|[3-[methoxy(methyl)carbamoyl]oxy-4-methylphenyl]-trimethylazanium|CON(C)C(=O)Oc1cc([N+](C)(C)C)ccc1C|18|253.322|2.18372|38.77|3|0|0.4615384615384615|3|1|1|18|0|0.6119722770197902|0.2914312701960655|2.9752713998053366|-0.410619431002361|1|0|False|1|1
46980|trimethyl-[3-methyl-5-(methylcarbamoyloxy)phenyl]azanium;iodide|CNC(=O)Oc1cc(C)cc([N+](C)(C)C)c1|16|223.296|1.90992|38.33|2|1|0.4166666666666667|2|1|1|16|0|0.7777255550543752|0.2525012533233819|2.8515440797439364|0.093520447658625|1|0|False|1|1
46981|trimethyl-[3-methyl-5-(methylcarbamoyloxy)phenyl]azanium|CNC(=O)Oc1cc(C)cc([N+](C)(C)C)c1|16|223.296|1.90992|38.33|2|1|0.4166666666666667|2|1|1|16|0|0.7777255550543752|0.2525012533233819|2.8515440797439364|0.093520447658625|1|0|False|1|1
46982|trimethyl-[2-methyl-4-(methylcarbamoyloxy)phenyl]azanium;iodide|CNC(=O)Oc1ccc([N+](C)(C)C)c(C)c1|16|223.296|1.90992|38.33|2|1|0.4166666666666667|2|1|1|16|0|0.7777255550543752|0.2525012533233819|2.758445178645035|-0.0318185444515625|1|0|False|1|1
46983|trimethyl-[2-methyl-4-(methylcarbamoyloxy)phenyl]azanium|CNC(=O)Oc1ccc([N+](C)(C)C)c(C)c1|16|223.296|1.90992|38.33|2|1|0.4166666666666667|2|1|1|16|0|0.7777255550543752|0.2525012533233819|2.758445178645035|-0.0318185444515625|1|0|False|1|1
46984|trimethyl-[4-methyl-3-(piperidine-1-carbonyloxy)phenyl]azanium;iodide|Cc1ccc([N+](C)(C)C)cc1OC(=O)N1CCCCC1|20|277.38800000000003|3.176420000000002|29.54|2|0|0.5625|2|2|1|20|0|0.7770642352562169|0.2133511807803056|2.519639711475353|-0.45284144816898|1|0|False|1|1
46985|trimethyl-[4-methyl-3-(piperidine-1-carbonyloxy)phenyl]azanium|Cc1ccc([N+](C)(C)C)cc1OC(=O)N1CCCCC1|20|277.38800000000003|3.176420000000002|29.54|2|0|0.5625|2|2|1|20|0|0.7770642352562169|0.2133511807803056|2.519639711475353|-0.45284144816898|1|0|False|1|1
46986|[2,5-dimethyl-4-(methylcarbamoyloxy)phenyl]-ethyl-dimethylazanium;iodide|CC[N+](C)(C)c1cc(C)c(OC(=O)NC)cc1C|18|251.35|2.6084400000000008|38.33|2|1|0.5|3|1|1|18|0|0.8385952419727146|0.2835955396536769|3.0986111706727666|0.1172710596206833|1|0|False|1|1
46987|[2,5-dimethyl-4-(methylcarbamoyloxy)phenyl]-ethyl-dimethylazanium|CC[N+](C)(C)c1cc(C)c(OC(=O)NC)cc1C|18|251.35|2.6084400000000008|38.33|2|1|0.5|3|1|1|18|0|0.8385952419727146|0.2835955396536769|3.0986111706727666|0.1172710596206833|1|0|False|1|1
46995|[2-hydroxy-3-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-phenylmethanone;dihydrochloride|O=C(c1ccccc1)c1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1O|32|432.5200000000002|3.1851000000000016|73.24000000000001|6|2|0.2692307692307692|8|4|3|32|2|0.5329122604951382|0.8721313472296935|2.5600211408587192|-0.923189788374818|1|0|False|1|1
46996|[2-hydroxy-3-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-phenylmethanone|O=C(c1ccccc1)c1cccc(OCC(O)CN2CCN(c3ccccc3)CC2)c1O|32|432.5200000000002|3.1851000000000016|73.24000000000001|6|2|0.2692307692307692|8|4|3|32|2|0.5329122604951382|0.8721313472296935|2.5600211408587192|-0.923189788374818|1|0|False|1|1
47011|4-[(2-hydroxy-3-phenylbenzoyl)amino]benzoic acid|O=C(O)c1ccc(NC(=O)c2cccc(-c3ccccc3)c2O)cc1|25|333.343|4.009700000000001|86.63000000000001|3|3|0.0|4|3|3|25|0|0.6731083972971615|0.6515215280799586|1.7152206836305943|-0.63168395790264|1|0|False|1|1
47014|[3-[ethyl(methyl)carbamoyl]oxyphenyl]-trimethylazanium|CCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1|17|237.323|2.3338|29.540000000000003|2|0|0.4615384615384615|3|1|1|17|0|0.7551077255829267|0.2189272189309715|2.700595812609788|-0.3559593747458118|1|0|False|1|1
47017|trimethyl-[3-[methyl(phenyl)carbamoyl]oxyphenyl]azanium|CN(C(=O)Oc1cccc([N+](C)(C)C)c1)c1ccccc1|21|285.367|3.518500000000002|29.540000000000003|2|0|0.2352941176470588|3|2|2|21|0|0.8075533719752199|0.3288791060224533|2.429153965259756|-0.6335114432522284|1|0|False|1|1
47019|trimethyl-[3-(piperidine-1-carbonyloxy)phenyl]azanium|C[N+](C)(C)c1cccc(OC(=O)N2CCCCC2)c1|19|263.3609999999999|2.868000000000001|29.54|2|0|0.5333333333333333|2|2|1|19|0|0.7678626654902106|0.2096408488893675|2.426281744685621|-0.4477477524053105|1|0|False|1|1
47021|trimethyl-[3-(phenylcarbamoyloxy)phenyl]azanium|C[N+](C)(C)c1cccc(OC(=O)Nc2ccccc2)c1|20|271.34|3.494200000000002|38.33|2|1|0.1875|3|2|2|20|0|0.8677148611616397|0.4119716419280639|2.211229806380448|-0.55172233553649|1|0|False|1|1
47022|[4-(dimethylcarbamoyloxy)-2-propylphenyl]-trimethylazanium;iodide|CCCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|19|265.37699999999995|2.896200000000001|29.54|2|0|0.5333333333333333|4|1|1|19|0|0.7834276882452331|0.2392758349403645|2.7984314050629795|-0.2358833638761684|1|0|False|1|1
47023|[4-(dimethylcarbamoyloxy)-2-propylphenyl]-trimethylazanium|CCCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|19|265.37699999999995|2.896200000000001|29.54|2|0|0.5333333333333333|4|1|1|19|0|0.7834276882452331|0.2392758349403645|2.7984314050629795|-0.2358833638761684|1|0|False|1|1
47024|trimethyl-[4-(methylcarbamoyloxy)-3-propylphenyl]azanium;iodide|CCCc1cc([N+](C)(C)C)ccc1OC(=O)NC|18|251.35|2.5540000000000003|38.33|2|1|0.5|4|1|1|18|0|0.8351736412585327|0.2987854008965672|2.7572683106073|0.2434631114449222|1|0|False|1|1
47025|trimethyl-[4-(methylcarbamoyloxy)-3-propylphenyl]azanium|CCCc1cc([N+](C)(C)C)ccc1OC(=O)NC|18|251.35|2.5540000000000003|38.33|2|1|0.5|4|1|1|18|0|0.8351736412585327|0.2987854008965672|2.7572683106073|0.2434631114449222|1|0|False|1|1
47030|ethyl-dimethyl-[3-methyl-2-(methylcarbamoyloxy)-6-propan-2-ylphenyl]azanium;iodide|CC[N+](C)(C)c1c(C(C)C)ccc(C)c1OC(=O)NC|20|279.40399999999994|3.423420000000002|38.33|2|1|0.5625|4|1|1|20|0|0.8576014524476572|0.3101103672107558|3.0561808841488336|-0.036645320162965|1|0|False|1|1
47031|ethyl-dimethyl-[3-methyl-2-(methylcarbamoyloxy)-6-propan-2-ylphenyl]azanium|CC[N+](C)(C)c1c(C(C)C)ccc(C)c1OC(=O)NC|20|279.40399999999994|3.423420000000002|38.33|2|1|0.5625|4|1|1|20|0|0.8576014524476572|0.3101103672107558|3.0561808841488336|-0.036645320162965|1|0|False|1|1
47032|[2-(dimethylcarbamoyloxy)-3-methyl-6-propan-2-ylphenyl]-trimethylazanium;iodide|Cc1ccc(C(C)C)c([N+](C)(C)C)c1OC(=O)N(C)C|20|279.404|3.3755200000000016|29.54|2|0|0.5625|3|1|1|20|0|0.7938896283120057|0.2312099193583754|2.9344533519525235|-0.356863595639755|1|0|False|1|1
47033|[2-(dimethylcarbamoyloxy)-3-methyl-6-propan-2-ylphenyl]-trimethylazanium|Cc1ccc(C(C)C)c([N+](C)(C)C)c1OC(=O)N(C)C|20|279.404|3.3755200000000016|29.54|2|0|0.5625|3|1|1|20|0|0.7938896283120057|0.2312099193583754|2.9344533519525235|-0.356863595639755|1|0|False|1|1
47034|trimethyl-[3-methyl-2-(morpholine-4-carbonyloxy)-6-propan-2-ylphenyl]azanium;iodide|Cc1ccc(C(C)C)c([N+](C)(C)C)c1OC(=O)N1CCOCC1|23|321.44100000000014|3.1461200000000016|38.77|3|0|0.6111111111111112|3|2|1|23|0|0.8029055371696456|0.3165522925335938|2.840466820120236|-0.7153245296281348|1|0|False|1|1
47035|trimethyl-[3-methyl-2-(morpholine-4-carbonyloxy)-6-propan-2-ylphenyl]azanium|Cc1ccc(C(C)C)c([N+](C)(C)C)c1OC(=O)N1CCOCC1|23|321.44100000000014|3.1461200000000016|38.77|3|0|0.6111111111111112|3|2|1|23|0|0.8029055371696456|0.3165522925335938|2.840466820120236|-0.7153245296281348|1|0|False|1|1
47036|trimethyl-[3-methyl-2-(piperidine-1-carbonyloxy)-6-propan-2-ylphenyl]azanium;iodide|Cc1ccc(C(C)C)c([N+](C)(C)C)c1OC(=O)N1CCCCC1|23|319.46900000000016|4.299820000000003|29.54|2|0|0.631578947368421|3|2|1|23|0|0.7774451569016162|0.2419772535641415|2.755065083147532|-0.4723922270153131|1|0|False|1|1
47037|trimethyl-[3-methyl-2-(piperidine-1-carbonyloxy)-6-propan-2-ylphenyl]azanium|Cc1ccc(C(C)C)c([N+](C)(C)C)c1OC(=O)N1CCCCC1|23|319.46900000000016|4.299820000000003|29.54|2|0|0.631578947368421|3|2|1|23|0|0.7774451569016162|0.2419772535641415|2.755065083147532|-0.4723922270153131|1|0|False|1|1
47038|dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]-(2-oxopropyl)azanium;chloride|CNC(=O)Oc1cc([N+](C)(C)CC(C)=O)ccc1C|19|265.333|1.86912|55.4|3|1|0.4285714285714285|4|1|1|19|0|0.845522716361296|0.4038620210259774|3.028784328139902|0.1544440590392789|1|0|False|1|1
47039|dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]-(2-oxopropyl)azanium|CNC(=O)Oc1cc([N+](C)(C)CC(C)=O)ccc1C|19|265.333|1.86912|55.4|3|1|0.4285714285714285|4|1|1|19|0|0.845522716361296|0.4038620210259774|3.028784328139902|0.1544440590392789|1|0|False|1|1
47040|dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium;chloride|C=CC[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1|18|249.334|2.46612|38.33|2|1|0.3571428571428571|4|1|1|18|0|0.6573173621188667|0.2978403159263604|3.1018788875303773|0.3686000847486611|1|0|False|1|1
47041|dimethyl-[4-methyl-3-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium|C=CC[N+](C)(C)c1ccc(C)c(OC(=O)NC)c1|18|249.334|2.46612|38.33|2|1|0.3571428571428571|4|1|1|18|0|0.6573173621188667|0.2978403159263604|3.1018788875303773|0.3686000847486611|1|0|False|1|1
47042|dimethyl-[2-methyl-4-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium;iodide|C=CC[N+](C)(C)c1ccc(OC(=O)NC)cc1C|18|249.334|2.46612|38.33|2|1|0.3571428571428571|4|1|1|18|0|0.6573173621188667|0.2978403159263604|3.1043135029149926|0.1847139572362555|1|0|False|1|1
47043|dimethyl-[2-methyl-4-(methylcarbamoyloxy)phenyl]-prop-2-enylazanium|C=CC[N+](C)(C)c1ccc(OC(=O)NC)cc1C|18|249.334|2.46612|38.33|2|1|0.3571428571428571|4|1|1|18|0|0.6573173621188667|0.2978403159263604|3.1043135029149926|0.1847139572362555|1|0|False|1|1
47044|[3-hydroxy-5-(trimethylazaniumyl)phenyl]-trimethylazanium;dichloride|C[N+](C)(C)c1cc(O)cc([N+](C)(C)C)c1|15|210.321|1.7856|20.23|1|1|0.5|2|1|1|15|0|0.7378278071977311|0.1786723881036307|3.494536762528613|0.4890221967172066|1|0|False|1|1
47045|[3-hydroxy-5-(trimethylazaniumyl)phenyl]-trimethylazanium|C[N+](C)(C)c1cc(O)cc([N+](C)(C)C)c1|15|210.321|1.7856|20.23|1|1|0.5|2|1|1|15|0|0.7378278071977311|0.1786723881036307|3.494536762528613|0.4890221967172066|1|0|False|1|1
47046|trimethyl-[2-(methylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]azanium;diiodide|CNC(=O)Oc1cc([N+](C)(C)C)ccc1[N+](C)(C)C|19|267.373|1.7982|38.33|2|1|0.5|3|1|1|19|0|0.8481156930632826|0.2853414186028482|3.355836698626557|0.3906641385061737|1|0|True|1|1
47047|trimethyl-[2-(methylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]azanium|CNC(=O)Oc1cc([N+](C)(C)C)ccc1[N+](C)(C)C|19|267.373|1.7982|38.33|2|1|0.5|3|1|1|19|0|0.8481156930632826|0.2853414186028482|3.355836698626557|0.3906641385061737|1|0|True|1|1
47048|trimethyl-[1-[2-(methylcarbamoyloxy)phenyl]propyl]azanium;iodide|CCC(c1ccccc1OC(=O)NC)[N+](C)(C)C|18|251.35|2.562100000000001|38.33|2|1|0.5|4|1|1|18|2|0.8352012125415489|0.2988118409123055|3.300852150757427|0.0933963255002166|1|0|False|1|1
47049|trimethyl-[1-[2-(methylcarbamoyloxy)phenyl]propyl]azanium|CCC(c1ccccc1OC(=O)NC)[N+](C)(C)C|18|251.35|2.562100000000001|38.33|2|1|0.5|4|1|1|18|2|0.8352012125415489|0.2988118409123055|3.300852150757427|0.0933963255002166|1|0|False|1|1
47050|trimethyl-[1-[4-(methylcarbamoyloxy)phenyl]propyl]azanium;iodide|CCC(c1ccc(OC(=O)NC)cc1)[N+](C)(C)C|18|251.35|2.562100000000001|38.33|2|1|0.5|4|1|1|18|2|0.835201212541549|0.2988118409123055|3.1952694584497348|0.1334441062698333|1|0|False|1|1
47051|trimethyl-[1-[4-(methylcarbamoyloxy)phenyl]propyl]azanium|CCC(c1ccc(OC(=O)NC)cc1)[N+](C)(C)C|18|251.35|2.562100000000001|38.33|2|1|0.5|4|1|1|18|2|0.835201212541549|0.2988118409123055|3.1952694584497348|0.1334441062698333|1|0|False|1|1
47052|trimethyl-[3-[4-(methylcarbamoyloxy)phenyl]propyl]azanium;iodide|CNC(=O)Oc1ccc(CCC[N+](C)(C)C)cc1|18|251.35|2.0436|38.33|2|1|0.5|5|1|1|18|0|0.8133324610922064|0.3041652680998846|2.2788499628835943|0.1968501587590889|1|0|False|1|1
47053|trimethyl-[3-[4-(methylcarbamoyloxy)phenyl]propyl]azanium|CNC(=O)Oc1ccc(CCC[N+](C)(C)C)cc1|18|251.35|2.0436|38.33|2|1|0.5|5|1|1|18|0|0.8133324610922064|0.3041652680998846|2.2788499628835943|0.1968501587590889|1|0|False|1|1
47054|triethyl-[3-(methylcarbamoyloxy)phenyl]azanium;bromide|CC[N+](CC)(CC)c1cccc(OC(=O)NC)c1|18|251.35|2.7718000000000007|38.33|2|1|0.5|5|1|1|18|0|0.8171711948501635|0.3068755340658376|2.9475061638255102|-0.0580268932668889|1|0|False|1|1
47055|triethyl-[3-(methylcarbamoyloxy)phenyl]azanium|CC[N+](CC)(CC)c1cccc(OC(=O)NC)c1|18|251.35|2.7718000000000007|38.33|2|1|0.5|5|1|1|18|0|0.8171711948501635|0.3068755340658376|2.9475061638255102|-0.0580268932668889|1|0|False|1|1
47058|trimethyl-[3-(methylcarbamoyloxy)phenyl]azanium;chloride|CNC(=O)Oc1cccc([N+](C)(C)C)c1|15|209.269|1.6015|38.33|2|1|0.3636363636363636|2|1|1|15|0|0.7512765615388064|0.2475760799926608|2.6550477341885337|0.1189188517151333|1|0|False|1|1
47059|[3-(benzylcarbamoyloxy)phenyl]-trimethylazanium;iodide|C[N+](C)(C)c1cccc(OC(=O)NCc2ccccc2)c1|21|285.367|3.1719000000000017|38.33|2|1|0.2352941176470588|4|2|2|21|0|0.8762608651456364|0.4401649583307618|2.2348214561557675|-0.4118531729572285|1|0|False|1|1
47060|[3-(benzylcarbamoyloxy)phenyl]-trimethylazanium|C[N+](C)(C)c1cccc(OC(=O)NCc2ccccc2)c1|21|285.367|3.1719000000000017|38.33|2|1|0.2352941176470588|4|2|2|21|0|0.8762608651456364|0.4401649583307618|2.2348214561557675|-0.4118531729572285|1|0|False|1|1
47063|[3-[bis(prop-2-enyl)carbamoyloxy]phenyl]-trimethylazanium;iodide|C=CCN(CC=C)C(=O)Oc1cccc([N+](C)(C)C)c1|20|275.372|3.0561000000000016|29.540000000000003|2|0|0.3125|6|1|1|20|0|0.5896708656889392|0.2502986850557918|2.949290154365798|-0.3488778925260399|1|0|False|1|1
47064|[3-[bis(prop-2-enyl)carbamoyloxy]phenyl]-trimethylazanium|C=CCN(CC=C)C(=O)Oc1cccc([N+](C)(C)C)c1|20|275.372|3.0561000000000016|29.540000000000003|2|0|0.3125|6|1|1|20|0|0.5896708656889392|0.2502986850557918|2.949290154365798|-0.3488778925260399|1|0|False|1|1
47065|trimethyl-[3-(piperidine-1-carbonyloxy)phenyl]azanium;iodide|C[N+](C)(C)c1cccc(OC(=O)N2CCCCC2)c1|19|263.3609999999999|2.868000000000001|29.54|2|0|0.5333333333333333|2|2|1|19|0|0.7678626654902106|0.2096408488893675|2.426281744685621|-0.4477477524053105|1|0|False|1|1
47068|trimethyl-[3-(prop-2-enylcarbamoyloxy)phenyl]azanium|C=CCNC(=O)Oc1cccc([N+](C)(C)C)c1|17|235.307|2.1577|38.33|2|1|0.3076923076923077|4|1|1|17|0|0.6412489480398155|0.292240359320087|2.7540675851850374|-0.2852117869825765|1|0|False|1|1
47072|[3-(ethylcarbamoyloxy)phenyl]-trimethylazanium|CCNC(=O)Oc1cccc([N+](C)(C)C)c1|16|223.296|1.9916|38.33|2|1|0.4166666666666667|3|1|1|16|0|0.7957887226200779|0.2730764817228615|2.579288368013806|-0.2926166507696124|1|0|False|1|1
47074|2-[(2,2-diphenylacetyl)amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)C(c1ccccc1)c1ccccc1|23|311.449|1.8594000000000004|33.54|1|2|0.35|8|2|2|23|0|0.7664513925742061|0.3633113849072822|2.8965369757710366|-0.5161616155239477|1|0|False|1|1
47075|2-[(2-ethoxy-2,2-diphenylacetyl)-methylamino]ethyl-dimethylazanium;chloride|CCOC(C(=O)N(C)CC[NH+](C)C)(c1ccccc1)c1ccccc1|25|341.475|1.5696000000000012|33.98|2|1|0.3809523809523809|8|2|2|25|0|0.7908014965192975|0.4421991618266631|3.189608818594225|-0.3408433633218719|1|0|False|1|1
47076|N-[2-(dimethylamino)ethyl]-2-ethoxy-N-methyl-2,2-diphenylacetamide|CCOC(C(=O)N(C)CCN(C)C)(c1ccccc1)c1ccccc1|25|340.46700000000004|2.9867000000000017|32.78|3|0|0.3809523809523809|8|2|2|25|0|0.740537659186673|0.4585544384723964|2.4094967306821378|-0.5815964961257919|1|0|False|1|1
47078|N-[4-ethyl-5-(5-nitrofuran-2-yl)-1,2,4-triazol-3-yl]acetamide|CCn1c(NC(C)=O)nnc1-c1ccc([N+](=O)[O-])o1|19|265.229|1.4245999999999996|116.09|7|1|0.3|4|2|2|19|0|0.6596896009004438|0.5540113570071894|2.710595984944636|-1.83458816714148|1|0|False|1|1
47085|(3-ethoxycarbonyloxyphenyl)-dimethylazanium;chloride|CCOC(=O)Oc1cccc([NH+](C)C)c1|15|210.253|0.9978999999999998|39.97|3|1|0.3636363636363636|3|1|1|15|0|0.5973091363009766|0.3275431601251521|3.4204122932879706|-0.34675426411772|1|0|False|1|1
47088|(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)azanium;chloride|Cn1c2c(c3cc([NH3+])ccc31)CCCC2|15|201.29299999999992|1.9305|32.57|1|1|0.3846153846153846|0|3|2|15|0|0.6753719203419377|0.2494623241773694|3.191505211827173|-0.44208821811692|1|0|True|1|1
47089|9-methyl-5,6,7,8-tetrahydrocarbazol-3-amine|Cn1c2c(c3cc(N)ccc31)CCCC2|15|200.285|2.6393000000000013|30.95|2|1|0.3846153846153846|0|3|2|15|0|0.651094178593151|0.2977964372089787|2.2655710436697483|-0.4834709908279667|1|0|True|1|1
47091|9-propylcarbazol-3-amine|CCCn1c2ccccc2c2cc(N)ccc21|17|224.307|3.7867000000000015|30.95|2|1|0.2|2|3|3|17|0|0.6596013739630523|0.3784340232461908|1.8585745881199909|-0.7620517789497292|1|0|False|1|1
47096|2-(3-aminocarbazole-9-carbonyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)n1c2ccccc2c2cc(N)ccc21|24|326.4200000000001|2.2861|61.69|4|2|0.3157894736842105|5|3|3|24|0|0.7072793033685378|0.8289425213493762|3.287701582270561|-0.3323753894415666|1|0|False|1|1
47098|2-(carbazole-9-carbonyloxy)ethyl-diethylazanium;3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate|CC[NH+](CC)CCOC(=O)n1c2ccccc2c2ccccc21|23|311.40500000000003|2.7039000000000017|35.67|3|1|0.3157894736842105|5|3|3|23|0|0.7862254062600861|0.6112498618591019|3.1178467659808264|-0.2379824896025608|1|0|False|1|1
47100|2-(carbazole-9-carbonyloxy)ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)n1c2ccccc2c2ccccc21|23|311.40500000000003|2.7039000000000017|35.67|3|1|0.3157894736842105|5|3|3|23|0|0.7862254062600861|0.6112498618591019|3.1178467659808264|-0.2379824896025608|1|0|False|1|1
47101|3-(carbazole-9-carbonyloxy)propyl-diethylazanium;chloride|CC[NH+](CC)CCCOC(=O)n1c2ccccc2c2ccccc21|24|325.4320000000001|3.094000000000001|35.67|3|1|0.35|6|3|3|24|0|0.7070311187402504|0.627418859481335|3.10760939261878|-0.2098852525295374|1|0|False|1|1
47103|2-(carbazole-9-carbonyloxy)ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)n1c2ccccc2c2ccccc21|21|283.35100000000006|1.9237000000000009|35.67|3|1|0.2352941176470588|3|3|3|21|0|0.7969612797400766|0.5435801567079985|2.9605705435090925|-0.1606854607092809|1|0|False|1|1
47147|1-(azepan-1-yl)-2-ethoxy-2-phenyl-N-propylethanimine|CCCN=C(C(OCC)c1ccccc1)N1CCCCCC1|22|302.46200000000016|4.448700000000004|24.83|2|0|0.631578947368421|6|2|1|22|2|0.5727120277261626|0.2488576165915011|2.9453199377215|-0.4451707191802274|1|0|False|1|1
47148|1-(azepan-1-yl)-2-methoxy-2-phenyl-N-propylethanimine|CCCN=C(C(OC)c1ccccc1)N1CCCCCC1|21|288.43500000000006|4.058600000000004|24.83|2|0|0.6111111111111112|5|2|1|21|2|0.6027348253227499|0.2429403257431458|2.9068611932430795|-0.4398874830444762|1|0|False|1|1
47157|N-(4-phenyldiazenylphenyl)aziridine-1-carboxamide|O=C(Nc1ccc(N=Nc2ccccc2)cc1)N1CC1|20|266.30400000000003|3.949500000000003|56.83|3|1|0.1333333333333333|3|3|2|20|0|0.6633304211065091|0.5545761205474194|1.9656598272216748|-1.644058654374701|1|0|True|1|1
47167|1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone|CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C|18|244.378|4.402520000000004|17.07|1|0|0.5882352941176471|1|2|1|18|2|0.6690235003355474|0.1423326171613742|3.1250934132992336|0.5609892226848612|1|0|False|1|1
47168|1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]ethanone|CC(=O)C1(c2cccc(O)c2)CCN(C)CC1|17|233.31099999999992|1.9446|40.54|3|1|0.5|2|2|1|17|0|0.8483836765532607|0.3174653894550889|2.359691786423207|0.1384387768485705|1|0|False|1|1
47172|6,8-dichloro-5-methoxy-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|COc1c(Cl)cc(Cl)c2c1CCCC2N(C)C|17|274.191|3.9410000000000025|12.47|2|0|0.5384615384615384|2|2|1|17|2|0.8094908069684958|0.1763616860841801|3.060957947074296|-0.0056540646259411|1|0|False|1|1
47173|(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-methyl-(2-phenylethyl)azanium;bromide|COc1ccc(Cl)c2c1CCCC2[NH+](C)CCc1ccccc1|23|330.879|3.4834000000000023|13.670000000000002|1|1|0.4|5|3|2|23|4|0.8857589531111755|0.3130220097205298|3.745677594194066|-0.1082009121647434|1|0|False|1|1
47174|8-chloro-5-methoxy-N-methyl-N-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc(Cl)c2c1CCCC2N(C)CCc1ccccc1|23|329.871|4.900500000000004|12.47|2|0|0.4|5|3|2|23|2|0.7731750569703798|0.3087185788048649|2.687608578158926|-0.498788041971439|1|0|False|1|1
47177|3-[3-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-N,N-di(propan-2-yl)propan-1-amine|CC(C)N(CCCN1CC(c2ccc(Cl)cc2)CCc2ccccc21)C(C)C|28|399.0220000000002|6.385300000000007|6.48|2|0|0.52|7|3|2|28|2|0.5329948502039683|0.2452226073604889|2.7663772173347|-1.0374474680391217|0|0|False|1|1
47178|3-(4-chlorophenyl)-1-[3-[di(propan-2-yl)amino]propyl]-4,5-dihydro-3H-1-benzazepin-2-one|CC(C)N(CCCN1C(=O)C(c2ccc(Cl)cc2)CCc2ccccc21)C(C)C|29|413.0050000000002|5.911900000000006|23.55|2|0|0.48|7|3|2|29|2|0.5637072906200088|0.3809658283642448|2.830967992440584|-0.7571858277751344|0|0|False|1|1
47181|diethyl-[2-oxo-2-(2-phenylmethoxyanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1ccccc1OCc1ccccc1|23|313.421|2.1288|42.77|2|2|0.3157894736842105|8|2|2|23|0|0.7838922320124319|0.4662671201802868|2.704060751994813|-0.9369919539435868|1|0|False|1|1
47182|2-(diethylamino)-N-(2-phenylmethoxyphenyl)acetamide|CCN(CC)CC(=O)Nc1ccccc1OCc1ccccc1|23|312.413|3.5459000000000023|41.57000000000001|3|1|0.3157894736842105|8|2|2|23|0|0.810323532731053|0.5665471299537158|1.7152271855612469|-1.552202102735544|1|0|False|1|1
47183|diethyl-[2-oxo-2-[2-(2-phenylethoxy)anilino]ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1ccccc1OCCc1ccccc1|24|327.44800000000004|2.1713|42.77|2|2|0.35|9|2|2|24|0|0.741192196395419|0.4207434446794915|2.741049526398045|-0.8143609655374124|1|0|False|1|1
47184|2-(diethylamino)-N-[2-(2-phenylethoxy)phenyl]acetamide|CCN(CC)CC(=O)Nc1ccccc1OCCc1ccccc1|24|326.44|3.5884000000000027|41.57000000000001|3|1|0.35|9|2|2|24|0|0.7655286844247567|0.511032556575224|1.7952087237224603|-1.4039373581297043|1|0|False|1|1
47185|diethyl-[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1cccc(OCCc2ccccc2)c1|24|327.448|2.1713|42.77|2|2|0.35|9|2|2|24|0|0.7411921963954191|0.4207434446794915|2.740018088270954|-0.9620022424958|1|0|False|1|1
47186|2-(diethylamino)-N-[3-(2-phenylethoxy)phenyl]acetamide|CCN(CC)CC(=O)Nc1cccc(OCCc2ccccc2)c1|24|326.44|3.5884000000000027|41.57000000000001|3|1|0.35|9|2|2|24|0|0.7655286844247567|0.511032556575224|1.794177285595369|-1.5515786350880916|1|0|False|1|1
47187|diethyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1ccc(OCCc2ccccc2)cc1|24|327.448|2.1713|42.77|2|2|0.35|9|2|2|24|0|0.7411921963954191|0.4207434446794915|2.6861063825853364|-0.7967714088795081|1|0|False|1|1
47188|2-(diethylamino)-N-[4-(2-phenylethoxy)phenyl]acetamide|CCN(CC)CC(=O)Nc1ccc(OCCc2ccccc2)cc1|24|326.44|3.5884000000000027|41.57000000000001|3|1|0.35|9|2|2|24|0|0.7655286844247567|0.511032556575224|1.7402655799097495|-1.3863478014718|1|0|False|1|1
47189|2-ethoxy-N'-hexyl-2-phenylethanimidamide|CCCCCCN=C(N)C(OCC)c1ccccc1|19|262.397|3.7017000000000015|47.61|2|1|0.5625|9|1|1|19|2|0.4188436943144883|0.2857261725527621|2.773452014443876|-0.0457717112816526|1|0|False|1|1
47190|2-ethoxy-N'-(2-methylpropyl)-2-phenylethanimidamide|CCOC(C(N)=NCC(C)C)c1ccccc1|17|234.34300000000005|2.777400000000001|47.61|2|1|0.5|6|1|1|17|2|0.607466133490691|0.3213995946273084|2.9782469031690795|-0.3159350333248176|1|0|False|1|1
47191|2-ethoxy-N'-(3-methoxypropyl)-2-phenylethanimidamide|CCOC(C(N)=NCCCOC)c1ccccc1|18|250.342|2.1579|56.84|3|1|0.5|8|1|1|18|2|0.436778164183176|0.4001779789345254|2.870178225418062|-0.3531132691874111|1|0|False|1|1
47192|2-ethoxy-2-phenyl-N'-(2-phenylethyl)ethanimidamide|CCOC(C(N)=NCCc1ccccc1)c1ccccc1|21|282.38700000000006|3.3641000000000023|47.61|2|1|0.2777777777777778|7|2|2|21|2|0.6249935361217969|0.4790791513650371|2.634979478236774|-0.2736874270587857|1|0|False|1|1
47194|2-ethoxy-2-phenyl-N'-propylethanimidamide|CCCN=C(N)C(OCC)c1ccccc1|16|220.316|2.5314000000000005|47.61|2|1|0.4615384615384615|6|1|1|16|2|0.591263177896454|0.3159380627374749|2.895125392421537|-0.3953317207378374|1|0|False|1|1
47199|N'-benzyl-2-ethoxy-2-phenylethanimidamide|CCOC(C(N)=NCc1ccccc1)c1ccccc1|20|268.36000000000007|3.321600000000002|47.61|2|1|0.2352941176470588|6|2|2|20|2|0.6450427660119953|0.4727084758916168|2.615592075859869|-0.41267863048602|1|0|False|1|1
47200|N'-butyl-2-ethoxy-2-phenylethanimidamide|CCCCN=C(N)C(OCC)c1ccccc1|17|234.343|2.9215000000000018|47.61|2|1|0.5|7|1|1|17|2|0.4477535488459422|0.3211337451841335|2.8146677296829914|-0.2275059526269058|1|0|False|1|1
47201|N,N'-dibutyl-2-(4-chlorophenyl)-2-ethoxyethanimidamide|CCCCN=C(NCCCC)C(OCC)c1ccc(Cl)cc1|22|324.896|5.005900000000005|33.620000000000005|2|1|0.6111111111111112|10|1|1|22|2|0.372830609711952|0.2497946347331054|3.004713028602392|-0.5853441639325409|0|0|False|1|1
47202|2-(4-chlorophenyl)-2-ethoxy-N,N'-dipropylethanimidamide|CCCN=C(NCCC)C(OCC)c1ccc(Cl)cc1|20|296.842|4.225700000000003|33.620000000000005|2|1|0.5625|8|1|1|20|2|0.5752835254769505|0.3054636043971289|3.089105130047061|-0.8376717698409447|1|0|False|1|1
47203|2-ethoxy-2-phenyl-N,N'-dipropylethanimidamide|CCCN=C(NCCC)C(OCC)c1ccccc1|19|262.397|3.572300000000002|33.620000000000005|2|1|0.5625|8|1|1|19|2|0.5737271889653457|0.2938734177965325|3.031559706751568|-0.6062456824365208|1|0|False|1|1
47204|2-(benzhydrylcarbamoyloxy)ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)NC(c1ccccc1)c1ccccc1|24|327.4480000000001|2.4269000000000007|42.77|2|2|0.35|8|2|2|24|0|0.7818964620470411|0.4748881243235951|2.910008723722461|-0.5287015893206499|1|0|False|1|1
47217|[4-chloro-3-(methylcarbamoyloxy)phenyl]-dimethylazanium;chloride|CNC(=O)Oc1cc([NH+](C)C)ccc1Cl|15|229.687|0.8342000000000004|42.77|2|2|0.3|2|1|1|15|0|0.7892772725764822|0.259172867059913|3.683280426496225|-0.5012960795741134|1|0|False|1|1
47220|diethyl-[2-[N-methyl-3-(methylcarbamoyloxy)anilino]ethyl]azanium;chloride|CC[NH+](CC)CCN(C)c1cccc(OC(=O)NC)c1|20|280.392|0.7657000000000016|46.010000000000005|3|2|0.5333333333333333|7|1|1|20|0|0.7752190142202493|0.4010155431493444|3.4673434876991305|-0.8547337434254999|1|0|False|1|1
47222|diethyl-[2-[N-methyl-4-(methylcarbamoyloxy)anilino]ethyl]azanium;chloride|CC[NH+](CC)CCN(C)c1ccc(OC(=O)NC)cc1|20|280.392|0.7657000000000016|46.010000000000005|3|2|0.5333333333333333|7|1|1|20|0|0.7752190142202493|0.4010155431493444|3.391748522664165|-0.6803201921501499|1|0|False|1|1
47224|diethyl-[2-[N-methyl-4-(methylcarbamoyloxy)anilino]ethyl]azanium;bromide|CC[NH+](CC)CCN(C)c1ccc(OC(=O)NC)cc1|20|280.392|0.7657000000000016|46.010000000000005|3|2|0.5333333333333333|7|1|1|20|0|0.7752190142202493|0.4010155431493444|3.391748522664165|-0.6803201921501499|1|0|False|1|1
47225|diethyl-[3-(methylcarbamoyloxy)phenyl]azanium;chloride|CC[NH+](CC)c1cccc(OC(=O)NC)c1|16|223.296|0.9609999999999994|42.77|2|2|0.4166666666666667|4|1|1|16|0|0.7981681010105026|0.2941081815321514|3.6869516222014793|-0.2606449512743126|1|0|False|1|1
47226|dimethyl-[4-[3-(methylcarbamoyloxy)phenyl]butan-2-yl]azanium;chloride|CNC(=O)Oc1cccc(CCC(C)[NH+](C)C)c1|18|251.35|0.8704000000000001|42.77|2|2|0.5|5|1|1|18|2|0.8152745697409982|0.3098778148331133|3.569550836000756|-0.1102861290349166|1|0|False|1|1
47228|dimethyl-[4-[4-(methylcarbamoyloxy)phenyl]butan-2-yl]azanium;chloride|CNC(=O)Oc1ccc(CCC(C)[NH+](C)C)cc1|18|251.35|0.8704000000000001|42.77|2|2|0.5|5|1|1|18|2|0.8152745697409982|0.3098778148331133|3.4905768956553853|0.0013049785381166|1|0|False|1|1
47230|dimethyl-[5-methyl-4-(methylcarbamoyloxy)-2-propan-2-ylphenyl]azanium;chloride|CNC(=O)Oc1cc(C(C)C)c([NH+](C)C)cc1C|18|251.35|1.61262|42.77|2|2|0.5|3|1|1|18|0|0.856886547647222|0.2912929111579384|3.555669763144124|0.0311376305692888|1|0|False|1|1
47232|dimethyl-[5-(methylcarbamoyloxy)-2-propan-2-ylphenyl]azanium;chloride|CNC(=O)Oc1ccc(C(C)C)c([NH+](C)C)c1|17|237.323|1.3041999999999998|42.77|2|2|0.4615384615384615|3|1|1|17|0|0.8319761807252055|0.2852206096273051|3.4511465818405567|-0.0842761694465471|1|0|False|1|1
47244|2-[8-(chloromethyl)naphthalen-1-yl]sulfanylacetic acid|O=C(O)CSc1cccc2cccc(CCl)c12|17|266.749|3.755300000000002|37.3|2|1|0.1538461538461538|4|2|2|17|0|0.6763501123730373|0.4293247828214206|2.232294466455942|-0.8545418671145236|1|0|False|1|1
47245|6-isoquinolin-2-ium-2-ylhexyl(trimethyl)azanium;dibromide|C[N+](C)(C)CCCCCC[n+]1ccc2ccccc2c1|20|272.43600000000004|3.393900000000002|3.88|0|0|0.5|7|2|2|20|0|0.4131104183158424|0.3222793650060482|2.6222607346626923|0.31794179393543|1|0|False|1|1
47246|6-isoquinolin-2-ium-2-ylhexyl(trimethyl)azanium|C[N+](C)(C)CCCCCC[n+]1ccc2ccccc2c1|20|272.43600000000004|3.393900000000002|3.88|0|0|0.5|7|2|2|20|0|0.4131104183158424|0.3222793650060482|2.6222607346626923|0.31794179393543|1|0|False|1|1
47247|4-(3-isoquinolin-2-ium-2-ylpropyl)-4-methylmorpholin-4-ium;dibromide|C[N+]1(CCC[n+]2ccc3ccccc3c2)CCOCC1|20|272.39200000000005|1.9942|13.11|1|0|0.4705882352941176|4|3|2|20|0|0.6127105563025232|0.2352416174612353|3.03311683841621|-0.13457429726612|1|0|False|1|1
47248|4-(3-isoquinolin-2-ium-2-ylpropyl)-4-methylmorpholin-4-ium|C[N+]1(CCC[n+]2ccc3ccccc3c2)CCOCC1|20|272.39200000000005|1.9942|13.11|1|0|0.4705882352941176|4|3|2|20|0|0.6127105563025232|0.2352416174612353|3.03311683841621|-0.13457429726612|1|0|False|1|1
47249|3-isoquinolin-2-ium-2-ylpropyl(dimethyl)azanium;bromide;chloride|C[NH+](C)CCC[n+]1ccc2ccccc2c1|16|216.32800000000003|0.661900000000001|8.32|0|1|0.3571428571428571|4|2|2|16|0|0.7187390601103386|0.204409980183708|3.539161853274754|0.0988659154430375|1|0|False|1|1
47250|3-isoquinolin-2-ium-2-yl-N,N-dimethylpropan-1-amine|CN(C)CCC[n+]1ccc2ccccc2c1|16|215.32|2.079|7.12|1|0|0.3571428571428571|4|2|2|16|0|0.7082792253345773|0.1809157207350921|2.371621050599167|-0.37986950740165|1|0|False|1|1
47251|3-(4-bromoisoquinolin-2-ium-2-yl)propyl-trimethylazanium;dibromide|C[N+](C)(C)CCC[n+]1cc(Br)c2ccccc2c1|18|309.25100000000003|2.9861000000000013|3.88|0|0|0.4|4|2|2|18|0|0.603759006858657|0.3239262015362272|2.9558557336842224|0.5047268867132669|1|0|False|1|1
47252|3-(4-bromoisoquinolin-2-ium-2-yl)propyl-trimethylazanium|C[N+](C)(C)CCC[n+]1cc(Br)c2ccccc2c1|18|309.25100000000003|2.9861000000000013|3.88|0|0|0.4|4|2|2|18|0|0.603759006858657|0.3239262015362272|2.9558557336842224|0.5047268867132669|1|0|False|1|1
47253|2-hydroxyethyl-[2-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]acetyl]phenyl]-2-oxoethyl]-dimethylazanium;dibromide|C[N+](C)(CCO)CC(=O)c1ccc(C(=O)C[N+](C)(C)CCO)cc1|24|338.4480000000001|0.1894000000000011|74.6|4|2|0.5555555555555556|10|1|1|24|0|0.4717343059651331|0.4078238781208763|3.038431361682326|0.1128289748211333|1|0|False|1|1
47254|2-hydroxyethyl-[2-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]acetyl]phenyl]-2-oxoethyl]-dimethylazanium|C[N+](C)(CCO)CC(=O)c1ccc(C(=O)C[N+](C)(C)CCO)cc1|24|338.4480000000001|0.1894000000000011|74.6|4|2|0.5555555555555556|10|1|1|24|0|0.4717343059651331|0.4078238781208763|3.038431361682326|0.1128289748211333|1|0|False|1|1
47259|dimethyl-(2-methyl-4-oxo-3,3-diphenylhexan-2-yl)azanium;chloride|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)(C)[NH+](C)C|23|310.46100000000007|2.8749|21.51|1|1|0.3809523809523809|6|2|2|23|0|0.8703132202080989|0.3394446958290935|3.0256606520947127|-0.1413537203431217|1|0|False|1|1
47260|5-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)(C)N(C)C|23|309.4530000000001|4.292000000000003|20.31|2|0|0.3809523809523809|6|2|2|23|0|0.7930426102132526|0.338764951007756|2.459130981765042|-0.3451736541390348|1|0|False|1|1
47264|5-tritylpyridine-2-carboxylic acid|O=C(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1|28|365.4320000000001|5.162500000000004|50.19|2|1|0.04|5|4|4|28|0|0.4969246252377564|0.5123677658709921|2.105873398321199|-0.4103979315615643|0|0|False|1|1
47266|trimethyl-[2-methyl-5-(methylcarbamoyloxy)phenyl]azanium;chloride|CNC(=O)Oc1ccc(C)c([N+](C)(C)C)c1|16|223.296|1.90992|38.33|2|1|0.4166666666666667|2|1|1|16|0|0.7777255550543752|0.2525012533233819|2.728326497326353|-0.059980035347375|1|0|False|1|1
47267|[4-(dimethylcarbamoyloxy)-2-hexylphenyl]-trimethylazanium;iodide|CCCCCCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|22|307.458|4.066500000000003|29.54|2|0|0.6111111111111112|7|1|1|22|0|0.5612480877168015|0.2597029365101354|2.7012276596639424|-0.0084645736969636|1|0|False|1|1
47268|[4-(dimethylcarbamoyloxy)-2-hexylphenyl]-trimethylazanium|CCCCCCc1cc(OC(=O)N(C)C)ccc1[N+](C)(C)C|22|307.458|4.066500000000003|29.54|2|0|0.6111111111111112|7|1|1|22|0|0.5612480877168015|0.2597029365101354|2.7012276596639424|-0.0084645736969636|1|0|False|1|1
47269|ethyl-dimethyl-[2-methyl-5-(methylcarbamoyloxy)phenyl]azanium;iodide|CC[N+](C)(C)c1cc(OC(=O)NC)ccc1C|17|237.323|2.30002|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8191559451786042|0.2783549984644314|2.913795812609786|-0.0709199339722941|1|0|False|1|1
47270|ethyl-dimethyl-[2-methyl-5-(methylcarbamoyloxy)phenyl]azanium|CC[N+](C)(C)c1cc(OC(=O)NC)ccc1C|17|237.323|2.30002|38.33|2|1|0.4615384615384615|3|1|1|17|0|0.8191559451786042|0.2783549984644314|2.913795812609786|-0.0709199339722941|1|0|False|1|1
47271|[2-(dimethylcarbamoyloxy)-5-pentylphenyl]-trimethylazanium;iodide|CCCCCc1ccc(OC(=O)N(C)C)c([N+](C)(C)C)c1|21|293.431|3.6764000000000014|29.54|2|0|0.5882352941176471|6|1|1|21|0|0.5913284081197588|0.2560903608064851|2.643560378673929|-0.0380432980799285|1|0|False|1|1
47272|[2-(dimethylcarbamoyloxy)-5-pentylphenyl]-trimethylazanium|CCCCCc1ccc(OC(=O)N(C)C)c([N+](C)(C)C)c1|21|293.431|3.6764000000000014|29.54|2|0|0.5882352941176471|6|1|1|21|0|0.5913284081197588|0.2560903608064851|2.643560378673929|-0.0380432980799285|1|0|False|1|1
47273|2-(2-acetamidophenyl)sulfanylethyl-diethyl-methylazanium;iodide|CC[N+](C)(CC)CCSc1ccccc1NC(C)=O|19|281.44500000000005|3.2235000000000014|29.1|2|1|0.5333333333333333|7|1|1|19|0|0.6139649506076592|0.2990846508210766|2.5678794168972985|-1.0970281897611158|1|0|False|1|1
47274|2-(2-acetamidophenyl)sulfanylethyl-diethyl-methylazanium|CC[N+](C)(CC)CCSc1ccccc1NC(C)=O|19|281.44500000000005|3.2235000000000014|29.1|2|1|0.5333333333333333|7|1|1|19|0|0.6139649506076592|0.2990846508210766|2.5678794168972985|-1.0970281897611158|1|0|False|1|1
47276|(4-acetamido-4,4-diphenylbutan-2-yl)-trimethylazanium;iodide|CC(=O)NC(CC(C)[N+](C)(C)C)(c1ccccc1)c1ccccc1|24|325.47600000000006|3.5511000000000026|29.1|1|1|0.3809523809523809|6|2|2|24|2|0.8086540289225476|0.3706066230719093|3.104707203580705|-0.0416139995341374|1|0|False|1|1
47277|(4-acetamido-4,4-diphenylbutan-2-yl)-trimethylazanium|CC(=O)NC(CC(C)[N+](C)(C)C)(c1ccccc1)c1ccccc1|24|325.47600000000006|3.5511000000000026|29.1|1|1|0.3809523809523809|6|2|2|24|2|0.8086540289225476|0.3706066230719093|3.104707203580705|-0.0416139995341374|1|0|False|1|1
47279|4-(4-chlorophenyl)-N-(2-methoxyphenyl)-4-oxobutanamide|COc1ccccc1NC(=O)CCC(=O)c1ccc(Cl)cc1|22|317.77199999999993|3.9502000000000015|55.4|3|1|0.1764705882352941|6|2|2|22|0|0.8206782170530887|0.6346391622311334|1.591528568104872|-1.3458848092276137|1|0|False|1|1
47282|1-(2-bromoethyl)-2-pyridin-2-ylpyridin-1-ium;bromide|BrCC[n+]1ccccc1-c1ccccn1|15|264.146|2.431|16.77|1|0|0.1666666666666666|3|2|2|15|0|0.6142388896089145|0.2344289176632377|2.8462499020207|-0.4141489032926266|1|0|False|1|1
47283|1-(2-bromoethyl)-2-pyridin-2-ylpyridin-1-ium|BrCC[n+]1ccccc1-c1ccccn1|15|264.146|2.431|16.77|1|0|0.1666666666666666|3|2|2|15|0|0.6142388896089145|0.2344289176632377|2.8462499020207|-0.4141489032926266|1|0|False|1|1
47288|7-methylbenzo[a]anthracene-8-carboxamide|Cc1c2ccc3ccccc3c2cc2cccc(C(N)=O)c12|22|285.34600000000006|4.5535200000000025|43.09|1|1|0.05|1|4|4|22|0|0.4043159137164341|0.3029916474924053|2.0546618187252186|-0.0507067768708454|1|0|False|1|1
47291|1-(4-aminophenyl)-2,4-dihydro-1H-isoquinolin-2-ium-3-one;chloride|Nc1ccc(C2[NH2+]C(=O)Cc3ccccc32)cc1|18|239.29800000000003|1.0042999999999995|59.7|2|2|0.1333333333333333|1|3|2|18|2|0.7294420204890427|0.3742493685741413|3.584029739514824|0.0576008546186277|1|0|False|1|1
47292|1-(4-aminophenyl)-2,4-dihydro-1H-isoquinolin-3-one|Nc1ccc(C2NC(=O)Cc3ccccc32)cc1|18|238.29|2.0305|55.12|2|2|0.1333333333333333|1|3|2|18|2|0.7468103504968111|0.3750865801321918|2.624126485076955|0.1163812324639611|1|0|False|1|1
47293|(11S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CCC1CC2(C)C(O)CCC2C2CCc3cc(O)ccc3C12|22|300.442|4.245300000000004|40.46|2|2|0.7|1|4|1|22|12|0.8139124566420259|0.2672417603459659|3.9582511644521534|2.1185083850543687|1|0|False|1|1
47295|2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]acetic acid|CN(C)c1nc(N(C)C)nc(N(C)CC(=O)O)n1|18|254.294|-0.4755999999999987|85.69000000000001|7|1|0.6|5|1|1|18|0|0.7540910563164487|0.4029697801974212|2.682230810607299|-0.7253134920819776|1|0|False|1|1
47296|4-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methylamino]ethoxy]-4-oxobutanoic acid|CN(C)c1nc(CNCCOC(=O)CCC(=O)O)nc(N(C)C)n1|24|340.384|-0.4987999999999979|120.78|9|2|0.6428571428571429|10|1|1|24|0|0.4257333262279421|0.2486174891434049|2.655500732984102|-0.6538499097486584|1|0|False|1|1
47297|2-amino-3-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid|CN(C)c1nc(SCC(N)C(=O)O)nc(N(C)C)n1|19|286.361|-0.4923999999999988|108.47|8|2|0.6|6|1|1|19|2|0.6692054174905068|0.3588142063856048|3.206998168290029|-0.5553315490704788|1|0|False|1|1
47298|1,2-dichlorodibenzofuran|Clc1ccc2oc3ccccc3c2c1Cl|15|237.085|4.892800000000002|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815058|0.1985149580615413|2.040632224349533|-0.2944124948199932|1|0|False|1|1
47299|2,3-dichlorodibenzofuran|Clc1cc2oc3ccccc3c2cc1Cl|15|237.085|4.892800000000002|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815058|0.1985149580615413|1.861372832578514|-0.4881887073713267|1|0|False|1|1
47300|1,2,4,8-tetrachlorodibenzofuran|Clc1ccc2oc3c(Cl)cc(Cl)c(Cl)c3c2c1|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.37522599264252|-0.3684009669473469|0|0|False|1|1
47304|1-(2,3-dihydroindol-1-yl)-3-piperidin-1-ylpropan-1-one|O=C(CCN1CCCCC1)N1CCc2ccccc21|19|258.365|2.4517000000000007|23.550000000000004|2|0|0.5625|3|3|1|19|0|0.8311801108673821|0.2129262841866606|1.8863970204475928|-1.4900133185502686|1|0|False|1|1
47305|2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid|O=C(O)CSc1nnc(-c2ccccc2)s1|16|252.32|2.3818|63.08|5|1|0.1|4|2|2|16|0|0.8463572445908936|0.6988635696132874|1.974049813140976|-1.9231032295974373|1|0|False|1|1
47314|2-chloro-N-(2-methoxyethyl)-N-(2-methoxyphenyl)acetamide|COCCN(C(=O)CCl)c1ccccc1OC|17|257.717|1.9134|38.77|3|0|0.4166666666666667|6|1|1|17|0|0.7311057582898753|0.3175558876142874|2.1082014427243525|-1.4272985593917351|1|0|False|1|1
47316|1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-ylethanimine;nitric acid|Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1|26|429.1340000000001|6.117800000000003|39.41|4|0|0.1111111111111111|6|3|3|26|0|0.350148407155942|0.6807522735390716|2.5901937306279024|-1.4671973945956769|0|0|False|1|1
47318|4-methyl-5-pyrazin-2-yldithiole-3-thione|Cc1c(-c2cnccn2)ssc1=S|13|226.351|3.3045100000000014|25.78|5|0|0.125|1|2|2|13|0|0.5509158141740411|0.379998749745012|3.371200664769741|-1.4166839671738385|1|0|False|1|1
47321|[4-acetyloxy-5-(1,3-benzodioxol-5-yloxy)-4-(1,3-benzodioxol-5-yloxymethyl)pentyl]-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate|CC(=O)OC(CCC[NH+](C)C)(COc1ccc2c(c1)OCO2)COc1ccc2c(c1)OCO2|33|460.5030000000003|1.828399999999999|86.12000000000002|8|1|0.4583333333333333|11|4|2|33|0|0.5086673345463224|0.4645379622284893|3.448076672928485|0.1298373865208727|1|0|False|1|1
47323|[5-(1,3-benzodioxol-5-yloxy)-4-(1,3-benzodioxol-5-yloxymethyl)-4-(methylcarbamoyloxy)pentyl]-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate|CNC(=O)OC(CCC[NH+](C)C)(COc1ccc2c(c1)OCO2)COc1ccc2c(c1)OCO2|34|475.5180000000003|1.6213000000000002|98.15000000000002|8|2|0.4583333333333333|11|4|2|34|0|0.506184787919927|0.4620168212619824|3.5030275602409136|-0.0327313103868941|1|0|False|1|1
47325|N,N-bis(2-chloroethyl)-4-phenyldiazenylaniline|ClCCN(CCCl)c1ccc(N=Nc2ccccc2)cc1|21|322.23900000000003|5.386000000000005|27.96|3|0|0.25|7|2|2|21|0|0.4962391333125395|0.4502769260734771|2.449222435060165|-0.8401183116660951|0|0|True|1|1
47327|(11S,12R)-11,12-dihydrobenzo[a]pyrene-11,12-diol|OC1c2cccc3ccc4cc5ccccc5c(c4c23)C1O|22|286.33|4.226600000000003|40.46|2|2|0.1|0|5|4|22|4|0.3750313807929201|0.3472345486040208|3.134993652183212|0.4512735904499363|1|0|False|1|1
47339|3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonane|CCCCN1CC2CC(C1)CN(Cc1ccccc1)C2|20|272.436|3.240400000000002|6.48|2|0|0.6666666666666666|5|3|1|20|4|0.8117046943236433|0.1532263677607548|3.4393702217598374|-0.8662989761811298|1|0|False|1|1
47341|3,7-dibenzyl-3,7-diazabicyclo[3.3.1]nonane|c1ccc(CN2CC3CC(C2)CN(Cc2ccccc2)C3)cc1|23|306.45300000000003|3.640500000000003|6.48|2|0|0.4285714285714285|4|4|2|23|0|0.8507126369601951|0.2194605001343438|2.631967864793032|-0.5338247955162086|1|0|False|1|1
47343|3-benzhydryl-7-methyl-3,7-diazabicyclo[3.3.1]nonane|CN1CC2CC(C1)CN(C(c1ccccc1)c1ccccc1)C2|23|306.4530000000001|3.659500000000003|6.48|2|0|0.4285714285714285|3|4|2|23|4|0.8536901718420324|0.2081971085939496|3.61640949192602|-0.3326850981835043|1|0|False|1|1
47349|(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid|CCC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O|23|317.38900000000007|1.6531999999999998|108.21|3|4|0.4117647058823529|7|2|2|23|6|0.6224123825517711|0.4404126989235404|2.969447013713652|0.1551775856477595|1|0|False|1|1
47352|(4-butylphenyl)-(2-fluorophenyl)methanone|CCCCc1ccc(C(=O)c2ccccc2F)cc1|19|256.32|4.399300000000004|17.07|1|0|0.2352941176470588|5|2|2|19|0|0.7245781281726192|0.255114356230131|1.556174584550158|-0.9232550754960628|1|0|False|1|1
47355|N-cyclopropyl-3-(3-fluorophenyl)prop-2-enamide|O=C(C=Cc1cccc(F)c1)NC1CC1|15|205.232|2.1175|29.1|1|1|0.25|3|2|1|15|0|0.7522513705158141|0.2093707856369537|1.901216635287433|-1.1263852718971064|1|0|False|1|1
47356|N-cyclopropyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide|O=C(C=Cc1cccc(C(F)(F)F)c1)NC1CC1|18|255.23899999999995|2.997200000000001|29.1|1|1|0.3076923076923077|3|2|1|18|0|0.8264030428951757|0.2227540808618761|2.035050276855337|-1.0388240707024778|1|0|False|1|1
47357|3-[3-(trifluoromethyl)phenyl]prop-2-enamide|NC(=O)C=Cc1cccc(C(F)(F)F)c1|15|215.17399999999995|2.2039|43.09|1|1|0.1|2|1|1|15|0|0.7548561655050836|0.2163044443759249|2.0950296572654565|-0.7819073042484064|1|0|False|1|1
47358|5-chloro-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid|CC1Cc2c(Cl)cc(C(=O)O)cc2C(=O)O1|16|240.642|2.1396|63.6|3|1|0.2727272727272727|1|2|1|16|2|0.7641869511755977|0.3312469819985481|2.904192870060177|0.6349552762666352|1|0|False|1|1
47359|N-(5-nitro-1,3-thiazol-2-yl)benzamide|O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1|17|249.25100000000003|2.3036000000000003|85.13|5|1|0.0|3|2|2|17|0|0.6676585275809088|0.6677808215706016|1.9734031203020947|-2.2402371229967644|1|0|False|1|1
47362|1-[4-(aziridin-1-ylsulfonyl)-2,6-dinitrophenyl]aziridine|O=[N+]([O-])c1cc(S(=O)(=O)N2CC2)cc([N+](=O)[O-])c1N1CC1|21|314.2790000000001|0.3272999999999999|126.44|7|0|0.4|5|3|1|21|0|0.4349978825507071|0.3379443536640427|2.325684739313287|-1.837471753768524|1|0|False|1|1
47363|6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indole|c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1|25|329.4070000000001|2.5344999999999995|64.57|4|3|0.2|3|5|3|25|0|0.6912747885195907|0.7038522127226559|2.783533697715105|-0.5271867909079839|1|0|False|1|1
47366|1,2,3,4,5-pentachloro-6-cyclohexyloxybenzene|Clc1c(Cl)c(Cl)c(OC2CCCCC2)c(Cl)c1Cl|18|348.48400000000004|6.665100000000002|9.23|1|0|0.5|2|2|1|18|0|0.4284805986359091|0.1457487242582394|2.491905535882024|0.1279855278091833|0|0|False|1|1
47368|5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione|CC1(c2ccc(Cl)cc2Cl)NC(=O)NC1=O|16|259.09200000000004|2.048|58.2|2|2|0.2|1|2|1|16|2|0.7580722842144945|0.2745073757735153|2.7858951956415723|-0.7744456183817374|1|0|False|1|1
47369|1-(4,7-dimethoxy-1-benzofuran-3-yl)ethanone|COc1ccc(OC)c2c(C(C)=O)coc12|16|220.224|2.6526000000000014|48.67|4|0|0.25|3|2|2|16|0|0.7459071113199106|0.4921688400610259|2.345098824998681|0.3772774384357563|1|0|False|1|1
47370|1-(6,7-dimethoxy-1-benzofuran-3-yl)ethanone|COc1ccc2c(C(C)=O)coc2c1OC|16|220.224|2.6526000000000005|48.67|4|0|0.25|3|2|2|16|0|0.7459071113199106|0.4921688400610259|2.2892767970266537|0.6800987108189813|1|0|False|1|1
47371|1-(5,8-dimethoxy-2H-chromen-3-yl)ethanone|COc1ccc(OC)c2c1C=C(C(C)=O)CO2|17|234.25099999999995|2.0686|44.760000000000005|4|0|0.3076923076923077|3|2|1|17|0|0.8027007423419835|0.3436230226510521|2.653616172675253|0.5833815761454882|1|0|False|1|1
47372|1-(7,8-dimethoxy-2H-chromen-3-yl)ethanone|COc1ccc2c(c1OC)OCC(C(C)=O)=C2|17|234.25099999999995|2.0686|44.760000000000005|4|0|0.3076923076923077|3|2|1|17|0|0.8027007423419835|0.3436230226510521|2.619872801153159|0.7787808077721823|1|0|False|1|1
47405|N-[3-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetamide|COc1cccc(N2CCN(CC(O)COc3cccc(NC(C)=O)c3)CC2)c1|29|399.49100000000016|2.2155|74.27000000000001|6|2|0.4090909090909091|8|3|2|29|2|0.7091182185891446|0.7712103700079777|2.471926472514728|-1.56219824694413|1|0|False|1|1
47406|N-[4-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetamide|CC(=O)Nc1ccc(OCC(O)CN2CCC(c3ccccc3)CC2)cc1|27|368.477|3.2643000000000013|61.8|4|2|0.4090909090909091|7|3|2|27|2|0.7874396171000047|0.7968091499147336|2.3806118729940664|-1.1335567619480285|1|0|False|1|1
47407|N-[4-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]acetamide|CC(=O)Nc1ccc(OCC(O)CN2CCC(O)(c3ccccc3)CC2)cc1|28|384.47600000000006|2.3683|82.03|5|3|0.4090909090909091|7|3|2|28|2|0.6827900256009131|0.7646700844374918|2.595696577120483|-0.8594615028955416|1|0|False|1|1
47408|N-[3-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]acetamide|CC(=O)Nc1cccc(OCC(O)CN2CCC(O)(c3ccccc3)CC2)c1|28|384.47600000000006|2.3683|82.03|5|3|0.4090909090909091|7|3|2|28|2|0.6827900256009131|0.7646700844374918|2.6421954232743285|-1.0010879317095065|1|0|False|1|1
47409|1-[1-[2-hydroxy-3-(3-nitrophenoxy)propyl]-4-phenylpiperidin-4-yl]ethanone|CC(=O)C1(c2ccccc2)CCN(CC(O)COc2cccc([N+](=O)[O-])c2)CC1|29|398.4590000000001|2.957300000000001|92.91|6|1|0.4090909090909091|8|3|2|29|2|0.5428374650714363|0.7564337443481371|2.8176229642979944|-1.0587960181818372|1|0|False|1|1
47412|(1R,2R)-7-methyl-1,2-dihydrobenzo[a]anthracene-1,2-diol|Cc1c2ccccc2cc2c3c(ccc12)C=CC(O)C3O|21|276.335|3.7225200000000034|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6142795458989966|0.3870607903061246|3.317985357736317|1.2057282702583711|1|0|False|1|1
47413|(3R,4R)-7-methyl-3,4-dihydrobenzo[a]anthracene-3,4-diol|Cc1c2ccccc2cc2c3c(ccc12)C(O)C(O)C=C3|21|276.335|3.722520000000003|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6142795458989966|0.3870607903061246|3.3060638192747787|1.2880758603067997|1|0|False|1|1
47414|(8R,9R)-7-methyl-8,9-dihydrobenzo[a]anthracene-8,9-diol|Cc1c2c(cc3c1ccc1ccccc13)C=CC(O)C2O|21|276.335|3.7225200000000034|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6142795458989966|0.3870607903061246|3.299777665428625|1.172827774398419|1|0|False|1|1
47415|4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene|c1ccc2cc3c4c(ccc3cc2c1)CCC1OC41|19|246.309|4.379100000000003|12.53|1|0|0.2222222222222222|0|5|3|19|4|0.4233968752858135|0.1984821127455197|3.1225974014764377|0.929195943275242|1|0|False|1|1
47416|6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene|c1ccc2cc3c4c(ccc3cc2c1)C1OC1CC4|19|246.309|4.379100000000003|12.53|1|0|0.2222222222222222|0|5|3|19|4|0.4233968752858135|0.1984821127455197|3.080454081638381|1.1392981476243471|1|0|False|1|1
47420|(4S,6R,7S,8R)-5-oxapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol|OC1c2cc3c(ccc4ccccc43)cc2C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.551990738667918|1.3769266821118855|1|0|False|1|1
47421|(3S,6R,7R)-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol|OC1c2ccc3cc4ccccc4cc3c2C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.57041974245102|1.4676708385413617|1|0|False|1|1
47424|1,4,8-trichlorodibenzofuran|Clc1ccc2oc3c(Cl)ccc(Cl)c3c2c1|16|271.53|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.203914629194486|-0.4841406689790562|0|0|False|1|1
47425|1,2,6-trichlorodibenzofuran|Clc1ccc2oc3c(Cl)cccc3c2c1Cl|16|271.53|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520262|0.2057270822536333|2.2604407830406394|-0.4311426117387437|0|0|False|1|1
47426|1,3,7-trichlorodibenzofuran|Clc1ccc2c(c1)oc1cc(Cl)cc(Cl)c12|16|271.53000000000003|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.1989577061175627|-0.3753207833638688|0|0|False|1|1
47427|1,3,7,9-tetrachlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1cc(Cl)cc(Cl)c12|17|305.9750000000001|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.4098384312677243|-0.3048988917297118|0|0|False|1|1
47441|(3S,6R,7S)-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol|OC1c2ccc3cc4ccccc4cc3c2C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.57041974245102|1.4676708385413617|1|0|False|1|1
47442|(4S,6R,7S,8R)-5-oxapentacyclo[9.8.0.03,9.04,6.014,19]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol|OC1c2cc3ccc4ccccc4c3cc2C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.551990738667918|1.3769266821118855|1|0|False|1|1
47443|(4R,6S,7S,8R)-5-oxapentacyclo[9.8.0.03,9.04,6.014,19]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol|OC1c2cc3ccc4ccccc4c3cc2C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.551990738667918|1.3769266821118855|1|0|False|1|1
47445|2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide|O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1|24|358.70300000000003|4.200500000000002|67.43|3|2|0.0666666666666666|3|2|2|24|0|0.8636949977383396|0.6350989738196322|1.8792453914026053|-1.8476585010340416|1|0|False|1|1
47446|2,3,4-trichloro-6-(2,4-dichlorophenoxy)aniline|Nc1c(Oc2ccc(Cl)cc2Cl)cc(Cl)c(Cl)c1Cl|19|357.45100000000014|6.3281|35.25|2|1|0.0|2|2|2|19|0|0.5034596660832666|0.4060918317964587|2.29644441863764|-0.8201764679608684|0|0|False|1|1
47447|2,3,4,5-tetrachloro-6-(2,4-dichlorophenoxy)aniline|Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Oc1ccc(Cl)cc1Cl|20|391.8960000000001|6.9815000000000005|35.25|2|1|0.0|2|2|2|20|0|0.3401248155704258|0.4148184211180287|2.485923923112772|-0.55703021693064|0|0|False|1|1
47452|N-prop-2-enyl-1,3-benzodioxole-5-carboxamide|C=CCNC(=O)c1ccc2c(c1)OCO2|15|205.213|1.3311|47.56|3|1|0.1818181818181818|3|2|1|15|0|0.7571314581041998|0.3432890078121411|1.986593583920195|-0.8365871860158266|1|0|False|1|1
47453|1-[2,4-bis(azidosulfonyl)phenyl]-3-pyridin-2-ylurea|[N-]=[N+]=NS(=O)(=O)c1ccc(NC(=O)Nc2ccccn2)c(S(=O)(=O)N=[N+]=[N-])c1|28|423.3960000000001|2.7236|219.82|6|2|0.0|6|2|2|28|0|0.4032186375895883|0.4923293303151693|3.145207744462861|-1.4052315980606436|0|0|True|1|1
47458|1-methyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-3-one;bromide|C[N+]12CCC(c3ccccc3)(CC1)C(=O)C2|16|216.304|1.7475|17.07|1|0|0.5|1|4|1|16|0|0.6535984154945171|0.1353167349589621|3.944227403287932|0.6164596724496687|1|0|False|1|1
47459|1-methyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-3-one|C[N+]12CCC(c3ccccc3)(CC1)C(=O)C2|16|216.304|1.7475|17.07|1|0|0.5|1|4|1|16|0|0.6535984154945171|0.1353167349589621|3.944227403287932|0.6164596724496687|1|0|False|1|1
47462|disodium;2-(2-carboxylatoanilino)-4-chlorobenzoate|O=C([O-])c1ccccc1Nc1cc(Cl)ccc1C(=O)[O-]|20|289.67400000000004|0.8105999999999998|92.29|5|1|0.0|4|2|2|20|0|0.8989747217479922|0.7086677174551468|2.7957672639229063|-0.9646174357890998|1|0|False|1|1
47465|1-(1,2,8-trihydroxyanthracen-9-yl)tetradecan-1-one|CCCCCCCCCCCCCC(=O)c1c2c(O)cccc2cc2ccc(O)c(O)c12|32|436.5920000000001|7.993600000000006|77.76|4|3|0.4642857142857143|13|3|3|32|0|0.10975127220632|0.6088010221674857|2.6111625877044737|0.5697206051517626|0|0|True|1|1
47466|1-ethylacridine|CCc1cccc2nc3ccccc3cc12|16|207.276|3.950400000000003|12.89|1|0|0.1333333333333333|1|3|3|16|0|0.550448214297807|0.199915816559269|1.7291347273941575|-0.506608476992225|1|0|False|1|1
47468|(3R,4S,5S,7R)-6-oxapentacyclo[9.8.0.02,8.05,7.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-3,4-diol|OC1c2c(ccc3cc4ccccc4cc23)C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.614337018617477|1.3284789244661237|1|0|False|1|1
47469|4-methyl-6-phenyl-1H-indole|Cc1cc(-c2ccccc2)cc2[nH]ccc12|16|207.276|4.143320000000002|15.79|0|1|0.0666666666666666|1|3|3|16|0|0.6168194452676077|0.2244725473765103|1.833331454071736|-0.4507204434884312|1|0|False|1|1
47471|1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid|Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1|25|411.7850000000001|6.637000000000003|17.82|3|0|0.2105263157894736|7|3|3|25|2|0.4056053342949886|0.4802078420718557|2.9252889224806164|-1.1489033035721798|0|0|False|1|1
47472|1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole|Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1|25|411.7850000000001|6.637000000000003|17.82|3|0|0.2105263157894736|7|3|3|25|2|0.4056053342949886|0.4802078420718557|2.9252889224806164|-1.1489033035721798|0|0|False|1|1
47477|tert-butyl-[2-(2-chloro-6-methylanilino)-2-oxoethyl]azanium;chloride|Cc1cccc(Cl)c1NC(=O)C[NH2+]C(C)(C)C|17|255.769|1.94882|45.71|1|2|0.4615384615384615|3|1|1|17|0|0.8521595020394306|0.249751814837722|3.024675812609787|-1.2517309798948115|1|0|False|1|1
47478|2-(tert-butylamino)-N-(2-chloro-6-methylphenyl)acetamide|Cc1cccc(Cl)c1NC(=O)CNC(C)(C)C|17|254.761|2.9750200000000007|41.13|2|2|0.4615384615384615|3|1|1|17|0|0.870821692413583|0.2944939282207211|1.964386581840556|-1.7217434351048122|1|0|False|1|1
47479|4-(acridin-9-ylamino)benzoic acid|O=C(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|24|314.34400000000005|4.829800000000002|62.22|3|2|0.0|3|4|4|24|0|0.5316585020251751|0.5867422257935964|1.7657681886054029|-0.5540767500941999|1|0|True|1|1
47480|2-[4-(acridin-9-ylamino)phenyl]acetic acid|O=C(O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|25|328.37100000000004|4.758700000000003|62.22|3|2|0.0476190476190476|4|4|4|25|0|0.5302871622339701|0.6274659333655909|1.846555767261993|-0.520430630311432|1|0|True|1|1
47481|3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid|O=C(O)C=Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|26|340.38200000000006|5.229400000000003|62.22|3|2|0.0|4|4|4|26|0|0.3943539779048809|0.6347381960493953|1.9779485178037424|-0.2681991908555308|0|0|True|1|1
47482|acridin-9-yl-[4-(2-amino-2-oxoethyl)phenyl]azanium;methanesulfonate|NC(=O)Cc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|25|328.39500000000004|2.942400000000001|72.59|2|2|0.0476190476190476|4|4|4|25|0|0.4464372227530238|0.5172818728169402|2.8888771581998256|-0.4333982328091719|1|0|True|1|1
47483|2-[4-(acridin-9-ylamino)phenyl]acetamide|NC(=O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|25|327.38700000000006|4.1594000000000015|68.01|3|2|0.0476190476190476|4|4|4|25|0|0.5530650678671649|0.6338415130037443|1.8977353246908653|-0.7456324930814519|1|0|True|1|1
47484|N-(4-nitrophenyl)acridin-9-amine|O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|24|315.33200000000005|5.039800000000003|68.06|4|1|0.0|3|4|4|24|0|0.3265498589220503|0.6812387038112058|1.854994782011996|-1.0267149426909083|0|0|True|1|1
47485|(3,3-diphenylcyclobutyl)azanium;chloride|[NH3+]C1CC(c2ccccc2)(c2ccccc2)C1|17|224.327|2.3770000000000007|27.64|0|1|0.25|2|3|2|17|0|0.810894590182575|0.2491827891502738|2.522975216063476|0.1269689193216706|1|0|False|1|1
47486|3,3-diphenylcyclobutan-1-amine|NC1CC(c2ccccc2)(c2ccccc2)C1|17|223.319|3.0938000000000017|26.02|1|1|0.25|2|3|2|17|0|0.8314922918365263|0.2745283951114181|2.049521526895502|0.216208034402347|1|0|False|1|1
47487|(3,3-diphenylcyclobutyl)-methylazanium;chloride|C[NH2+]C1CC(c2ccccc2)(c2ccccc2)C1|18|238.354|2.3283000000000005|16.61|0|1|0.2941176470588235|3|3|2|18|0|0.844955217424509|0.2442547863487177|2.7981018165244578|0.1227071646393667|1|0|False|1|1
47488|N-methyl-3,3-diphenylcyclobutan-1-amine|CNC1CC(c2ccccc2)(c2ccccc2)C1|18|237.346|3.3545000000000025|12.03|1|1|0.2941176470588235|3|3|2|18|0|0.8628761952897872|0.2547454681928022|2.121730514749311|0.2128107045692555|1|0|False|1|1
47489|(3,3-diphenylcyclobutyl)-dimethylazanium;chloride|C[NH+](C)C1CC(c2ccccc2)(c2ccccc2)C1|19|252.38100000000003|2.2796000000000003|4.44|0|1|0.3333333333333333|3|3|2|19|0|0.8546108091736585|0.3424658875214018|2.917679712755288|0.1542839099662421|1|0|False|1|1
47490|N,N-dimethyl-3,3-diphenylcyclobutan-1-amine|CN(C)C1CC(c2ccccc2)(c2ccccc2)C1|19|251.373|3.6967000000000025|3.24|1|0|0.3333333333333333|3|3|2|19|0|0.8037710648377552|0.3222091867951666|2.1152617640373386|-0.0675918717688105|1|0|False|1|1
47491|1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea|COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1|23|357.77900000000005|1.3524199999999995|123.17|7|2|0.1666666666666666|4|2|2|23|0|0.8459489587454246|0.605428509654961|2.3675068059408666|-1.8734074932089044|1|0|False|1|1
47493|1-(3-aminophenyl)-3-pyridin-4-ylprop-2-en-1-one|Nc1cccc(C(=O)C=Cc2ccncc2)c1|17|224.26300000000003|2.5599000000000007|55.98|3|1|0.0|3|2|2|17|0|0.4949335692113725|0.5239427698224408|2.041160145419834|-0.526481982434453|1|0|False|1|1
47494|1-(4-aminophenyl)-3-pyridin-3-ylprop-2-en-1-one|Nc1ccc(C(=O)C=Cc2cccnc2)cc1|17|224.26300000000003|2.5599000000000007|55.98|3|1|0.0|3|2|2|17|0|0.4949335692113725|0.5239427698224408|1.951030161118421|-0.5031286562453705|1|0|False|1|1
47497|(1R,2R)-1,2-dihydrochrysene-1,2-diol|OC1C=Cc2c(ccc3c2ccc2ccccc23)C1O|20|262.308|3.4141000000000026|40.46|2|2|0.1111111111111111|0|4|3|20|4|0.6094202746465475|0.3807012704743947|3.1146980101491666|1.0652342938284298|1|0|False|1|1
47498|(3R,4R)-3,4-dihydrochrysene-3,4-diol|OC1C=Cc2ccc3c(ccc4ccccc43)c2C1O|20|262.308|3.4141000000000026|40.46|2|2|0.1111111111111111|0|4|3|20|4|0.6094202746465475|0.3807012704743947|3.1270306361438607|1.10335264584908|1|0|False|1|1
47501|2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylpropanoic acid|CC(N)(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O|20|319.232|2.3151|66.56|3|2|0.5|8|1|1|20|2|0.721785317090631|0.4485934767104707|2.9855880970800257|-0.08971994151286|1|0|True|1|1
47502|1-fluoro-5-methylchrysene|Cc1cc2ccccc2c2ccc3c(F)cccc3c12|20|260.311|5.593720000000004|0.0|0|0|0.0526315789473684|0|4|4|20|0|0.3612358812266967|0.2361225531149152|1.908169641545284|-0.45401151665706|0|0|False|1|1
47503|3-fluoro-5-methylchrysene|Cc1cc2ccccc2c2ccc3ccc(F)cc3c12|20|260.311|5.593720000000004|0.0|0|0|0.0526315789473684|0|4|4|20|0|0.3612358812266967|0.2361225531149152|1.89359775825616|-0.3460601896188099|0|0|False|1|1
47504|6-fluoro-5-methylchrysene|Cc1c(F)c2ccccc2c2ccc3ccccc3c12|20|260.311|5.593720000000004|0.0|0|0|0.0526315789473684|0|4|4|20|0|0.3612358812266967|0.2361225531149152|1.9244675195293688|-0.22003781646946|0|0|False|1|1
47505|1-fluoro-11-methylchrysene|Cc1cc2c(F)cccc2c2ccc3ccccc3c12|20|260.31100000000004|5.593720000000004|0.0|0|0|0.0526315789473684|0|4|4|20|0|0.3612358812266967|0.2361225531149152|1.9310396680704844|-0.44572130800166|0|0|False|1|1
47506|3-fluoro-11-methylchrysene|Cc1cc2ccc(F)cc2c2ccc3ccccc3c12|20|260.31100000000004|5.593720000000004|0.0|0|0|0.0526315789473684|0|4|4|20|0|0.3612358812266967|0.2361225531149152|1.8872524001659752|-0.3472500297730601|0|0|False|1|1
47507|5-fluoro-11-methylchrysene|Cc1cc2ccccc2c2c(F)cc3ccccc3c12|20|260.311|5.593720000000004|0.0|0|0|0.0526315789473684|0|4|4|20|0|0.3612358812266967|0.2361225531149152|1.973552134913984|-0.2588372169607599|0|0|False|1|1
47508|N-[4-(acridin-9-ylamino)phenyl]acetamide|CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|25|327.38700000000006|5.090000000000003|54.02|3|2|0.0476190476190476|3|4|4|25|0|0.5153261174783371|0.5781842789100738|1.795973680855251|-0.8355569918323039|0|0|True|1|1
47509|1-(2,6-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride|CN=C(N)NC(=O)Nc1c(C)cccc1C|16|220.276|1.3694400000000002|79.50999999999999|2|3|0.2727272727272727|1|1|1|16|0|0.4933433735505851|0.2429395823907263|2.2323134127365254|-1.189171177869606|1|0|False|1|1
47510|1-(2,6-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea|CN=C(N)NC(=O)Nc1c(C)cccc1C|16|220.276|1.3694400000000002|79.50999999999999|2|3|0.2727272727272727|1|1|1|16|0|0.4933433735505851|0.2429395823907263|2.2323134127365254|-1.189171177869606|1|0|False|1|1
47511|1-(2,6-diethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride|CCc1cccc(CC)c1NC(=O)NC(N)=NC|18|248.33|1.8774|79.51|2|3|0.3846153846153846|3|1|1|18|0|0.5637249066522985|0.2929418088537849|2.3598217054267643|-1.0556945471490609|1|0|False|1|1
47512|1-(2,6-diethylphenyl)-3-(N'-methylcarbamimidoyl)urea|CCc1cccc(CC)c1NC(=O)NC(N)=NC|18|248.33|1.8774|79.51|2|3|0.3846153846153846|3|1|1|18|0|0.5637249066522985|0.2929418088537849|2.3598217054267643|-1.0556945471490609|1|0|False|1|1
47515|5-methyl-2-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole|CC1CCC2CN(c3ccccc3)CC2C1|16|215.34|3.559000000000003|3.24|1|0|0.6|1|3|1|16|6|0.6920978003473947|0.189299528001618|2.9048240116224004|-0.3715457768103312|1|0|False|1|1
47517|2-(3H-inden-4-yloxymethyl)morpholine;hydrochloride|C1=Cc2cccc(OCC3CNCCO3)c2C1|17|231.295|1.6231|30.49|3|1|0.4285714285714285|3|3|1|17|2|0.8572289465993015|0.3168043053820836|3.220932548687517|0.4995605383317649|1|0|False|1|1
47527|2-[4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol|Cc1cc(N(CCO)CCO)ccc1N=Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]|29|423.8130000000002|3.671220000000004|154.70000000000002|9|2|0.2941176470588235|9|2|2|29|0|0.3537290820021828|0.4088704044338813|2.9569044541405045|-1.2681811200712212|0|0|True|1|1
47530|3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid|COc1ccc2c(c1)c(CC(=O)OCC(C(=O)O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1|36|505.9540000000002|5.254320000000004|94.82999999999998|6|1|0.1785714285714285|8|4|4|36|2|0.3283841457201827|0.7643471783813096|2.8784748033834227|-0.5468762991145102|0|1|False|1|1
47533|cyclohexyl-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]azanium;chloride|CC1(CC[NH2+]C2CCCCC2)Oc2ccccc2O1|19|262.373|2.4602000000000004|35.07|2|1|0.625|4|3|1|19|0|0.9043492319727504|0.2952999912836914|3.548316251216825|0.1261379831752947|1|0|False|1|1
47534|N-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]cyclohexanamine|CC1(CCNC2CCCCC2)Oc2ccccc2O1|19|261.365|3.4864000000000024|30.49|3|1|0.625|4|3|1|19|0|0.899686050799451|0.3521733758078228|2.497000042425615|-0.071534224279142|1|0|False|1|1
47535|2-(2-methyl-1,3-benzodioxol-2-yl)ethyl-(2-phenylethyl)azanium;chloride|CC1(CC[NH2+]CCc2ccccc2)Oc2ccccc2O1|21|284.3790000000001|2.3702000000000005|35.07|2|1|0.3333333333333333|6|3|2|21|0|0.8265827436809121|0.4409523666901414|3.142483322665419|0.056788124369319|1|0|False|1|1
47536|N-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]-2-phenylethanamine|CC1(CCNCCc2ccccc2)Oc2ccccc2O1|21|283.37100000000004|3.3964000000000025|30.49|3|1|0.3333333333333333|6|3|2|21|0|0.8242679398023831|0.5262185340444554|2.2747828263875043|-0.0682834662660619|1|0|False|1|1
47537|dimethyl-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]azanium;chloride|C[NH+](C)CCC1(C)Oc2ccccc2O1|15|208.281|0.7086000000000001|22.9|2|1|0.5|3|2|1|15|0|0.7902672802058945|0.2319053507140845|3.706234217705015|0.2539723823133399|1|0|False|1|1
47538|N,N-dimethyl-2-(2-methyl-1,3-benzodioxol-2-yl)ethanamine|CN(C)CCC1(C)Oc2ccccc2O1|15|207.273|2.1257|21.700000000000003|3|0|0.5|3|2|1|15|0|0.7575065683878027|0.2419186503796388|2.561823228694026|-0.11001609508666|1|0|False|1|1
47539|diethyl-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]azanium;chloride|CC[NH+](CC)CCC1(C)Oc2ccccc2O1|17|236.335|1.4887999999999997|22.9|2|1|0.5714285714285714|5|2|1|17|0|0.836783894988038|0.262257102114208|3.782974274148248|0.1499315921400058|1|0|False|1|1
47540|N,N-diethyl-2-(2-methyl-1,3-benzodioxol-2-yl)ethanamine|CCN(CC)CCC1(C)Oc2ccccc2O1|17|235.327|2.9059000000000017|21.700000000000003|3|0|0.5714285714285714|5|2|1|17|0|0.7829647253572716|0.2714022846801623|2.566941581840556|-0.3760870031970529|1|0|False|1|1
47541|methyl-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]-(2-phenylethyl)azanium;chloride|C[NH+](CCc1ccccc1)CCC1(C)Oc2ccccc2O1|22|298.406|2.3214999999999995|22.9|2|1|0.3684210526315789|6|3|2|22|2|0.8843085905066387|0.40483505434861|3.657364889644578|0.1034794818423045|1|0|False|1|1
47542|N-methyl-N-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]-2-phenylethanamine|CN(CCc1ccccc1)CCC1(C)Oc2ccccc2O1|22|297.398|3.7386000000000026|21.700000000000003|3|0|0.3684210526315789|6|3|2|22|0|0.8105238188160091|0.4152688781066793|2.350099318725219|-0.2115893928574227|1|0|False|1|1
47543|1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-1-ium;chloride|CC1(CC[NH+]2CCCCC2)Oc2ccccc2O1|18|248.346|1.6328999999999996|22.9|2|1|0.6|3|3|1|18|0|0.8784232042389541|0.2465597899630077|3.942703669823554|0.1448146031258333|1|0|False|1|1
47544|1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidine|CC1(CCN2CCCCC2)Oc2ccccc2O1|18|247.338|3.0500000000000016|21.700000000000003|3|0|0.6|3|3|1|18|0|0.8191144216165647|0.2547428602792193|2.357530665469417|-0.3565074531202777|1|0|False|1|1
47546|1-[[2-methyl-2-(2-piperidin-1-ylethyl)-1,3-benzodioxol-5-yl]methyl]piperidine|CC1(CCN2CCCCC2)Oc2ccc(CN3CCCCC3)cc2O1|25|344.4990000000002|4.035900000000003|24.94|4|0|0.7142857142857143|5|4|1|25|2|0.8048542185532408|0.3666757731176899|2.8461349723766656|-0.6165702541214161|1|0|False|1|1
47548|N'-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]ethane-1,2-diamine|CC1(CCNCCN)Oc2ccccc2O1|16|222.288|1.1124|56.510000000000005|4|2|0.5|5|2|1|16|0|0.7327915124449601|0.4603066768942717|2.685158174344988|0.0687716092010374|1|0|False|1|1
47550|N',N'-diethyl-N-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]propane-1,3-diamine|CCN(CC)CCCNCCC1(C)Oc2ccccc2O1|21|292.423|2.885600000000001|33.730000000000004|4|1|0.6470588235294118|9|2|1|21|0|0.7096649836618155|0.3828416022516777|2.603489774278323|-0.5322913380337381|1|0|False|1|1
47560|1,8-diamino-2-bromo-4,5-dihydroxyanthracene-9,10-dione|Nc1ccc(O)c2c1C(=O)c1c(N)c(Br)cc(O)c1C2=O|21|349.1400000000001|1.8001|126.64|6|4|0.0|0|3|2|21|0|0.3620838619156858|0.3727319207899743|2.6885356533992013|0.6079148363890143|0|0|True|1|1
47575|N',N'-diethyl-N-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]ethane-1,2-diamine|CCN(CC)CCNCCCC1(C)Oc2ccccc2O1|21|292.423|2.885600000000001|33.730000000000004|4|1|0.6470588235294118|9|2|1|21|0|0.7096649836618155|0.3828416022516777|2.579275158893708|-0.4516966275905476|1|0|False|1|1
47576|1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone|CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1|36|531.4399999999999|4.205800000000003|69.06|7|0|0.3846153846153846|7|5|3|36|4|0.4554144970214469|0.6694273985211147|3.4373369828621243|-0.7667863299784113|0|1|True|1|1
47579|(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoic acid|O=C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)O|21|283.327|2.0412|66.4|2|2|0.1764705882352941|6|2|2|21|2|0.8522797438310005|0.5140741353788079|1.937688229813066|-0.3070847971752809|1|0|False|1|1
47581|(2R)-3-phenyl-2-[(2-phenylacetyl)amino]propanoic acid|O=C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)O|21|283.327|2.0412|66.4|2|2|0.1764705882352941|6|2|2|21|2|0.8522797438310005|0.5140741353788079|1.937688229813066|-0.3070847971752809|1|0|False|1|1
47583|3-phenyl-2-[(2-phenylacetyl)amino]propanoic acid|O=C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)O|21|283.327|2.0412|66.4|2|2|0.1764705882352941|6|2|2|21|2|0.8522797438310005|0.5140741353788079|1.937688229813066|-0.3070847971752809|1|0|False|1|1
47586|(2S)-2-[(2-phenylacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid|O=C(Cc1ccccc1)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O|29|389.451|3.6202000000000014|75.63|3|2|0.1666666666666666|9|3|3|29|2|0.5861126930003436|0.672911024224436|2.158014146286739|-0.4223220386745827|1|0|False|1|1
47588|2-phenyl-2-(3-phenylpropanoylamino)acetic acid|O=C(CCc1ccccc1)NC(C(=O)O)c1ccccc1|21|283.327|2.561300000000001|66.4|2|2|0.1764705882352941|6|2|2|21|2|0.8559005293935205|0.5175760451690999|2.067719768274604|-0.5090997691931618|1|0|False|1|1
47590|(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoic acid|O=C(CCc1ccccc1)NC(Cc1ccccc1)C(=O)O|22|297.35400000000004|2.4313|66.4|2|2|0.2222222222222222|7|2|2|22|2|0.8245942945899334|0.5235830429889761|1.9724308237105104|-0.1322125309194227|1|0|False|1|1
47592|(2R)-3-phenyl-2-(3-phenylpropanoylamino)propanoic acid|O=C(CCc1ccccc1)NC(Cc1ccccc1)C(=O)O|22|297.35400000000004|2.4313|66.4|2|2|0.2222222222222222|7|2|2|22|2|0.8245942945899334|0.5235830429889761|1.9724308237105104|-0.1322125309194227|1|0|False|1|1
47594|3-phenylmethoxy-2-(3-phenylpropanoylamino)propanoic acid|O=C(CCc1ccccc1)NC(COCc1ccccc1)C(=O)O|24|327.38000000000005|2.4054|75.63|3|2|0.2631578947368421|9|2|2|24|2|0.7414507784359046|0.5738346939654588|2.19107567424048|-0.2567045631987611|1|0|False|1|1
47596|3-benzylsulfanyl-2-(3-phenylpropanoylamino)propanoic acid|O=C(CCc1ccccc1)NC(CSCc1ccccc1)C(=O)O|24|343.44800000000004|3.1220000000000017|66.4|3|2|0.2631578947368421|9|2|2|24|2|0.7340524821183024|0.5817934507161348|2.2669525973174043|-0.3732144498889291|1|0|False|1|1
47598|(2S)-3-(4-phenylmethoxyphenyl)-2-(3-phenylpropanoylamino)propanoic acid|O=C(CCc1ccccc1)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O|30|403.47800000000007|4.010300000000003|75.63|3|2|0.2|10|3|3|30|2|0.5363246363342302|0.6076012841029119|2.193785591721211|-0.2902411353703099|1|0|False|1|1
47600|(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid|O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)OCc1ccccc1|30|405.45000000000016|4.187700000000003|84.86|4|2|0.1666666666666666|9|3|3|30|2|0.557676813586831|0.788519990683584|2.2173765731535706|-0.3112612239783566|1|0|False|1|1
47602|(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid|O=C(CC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1|26|357.3620000000001|2.499500000000001|101.93|5|2|0.2105263157894736|8|2|2|26|2|0.7039731540645694|0.7769129192308023|2.251200959551418|-0.1077460797650269|1|0|False|1|1
47604|(2R)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid|O=C(CC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1|26|357.3620000000001|2.499500000000001|101.93|5|2|0.2105263157894736|8|2|2|26|2|0.7039731540645694|0.7769129192308023|2.251200959551418|-0.1077460797650269|1|0|False|1|1
47606|(1R,4aS,10aR)-6,8-dichloro-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid|CC(C)c1c(Cl)cc2c(c1Cl)CCC1C(C)(C(=O)O)CCCC21C|24|369.33200000000016|6.211700000000005|37.3|1|1|0.65|2|3|1|24|6|0.6726945994241912|0.2464272359019066|3.904481013136429|1.6509014849110584|0|0|False|1|1
47607|(3-hydrazinyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-phenylmethanone;methanesulfonic acid|NNc1cc2c(nn1)CCN(C(=O)c1ccccc1)C2|20|269.30800000000005|0.9606999999999994|84.13999999999999|5|2|0.2142857142857142|2|3|2|20|0|0.6264037841468455|0.6252958171860687|2.324210755603639|-1.647954873099375|1|0|False|1|1
47608|(3-hydrazinyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-phenylmethanone|NNc1cc2c(nn1)CCN(C(=O)c1ccccc1)C2|20|269.30800000000005|0.9606999999999994|84.13999999999999|5|2|0.2142857142857142|2|3|2|20|0|0.6264037841468455|0.6252958171860687|2.324210755603639|-1.647954873099375|1|0|False|1|1
47610|2-(3,4-dihydroxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol|COC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1|22|304.298|2.2002000000000006|99.38|6|4|0.25|2|3|2|22|4|0.6348110360500615|0.4278042546011083|3.402079646823817|2.2649824965526872|1|0|True|1|1
47612|dipotassium;(2R)-3-[[(2R)-2-carboxylato-2-(3-phenylpropanoylamino)ethyl]disulfanyl]-2-(3-phenylpropanoylamino)propanoate|O=C(CCc1ccccc1)NC(CSSCC(NC(=O)CCc1ccccc1)C(=O)[O-])C(=O)[O-]|34|502.6140000000003|0.1028000000000013|138.46|8|2|0.3333333333333333|15|2|2|34|4|0.2583763814793786|0.4041107934494087|3.608423983573319|-0.1500417402675381|0|0|False|1|1
47618|(2S)-2,6-bis[(2-phenylacetyl)amino]hexanoic acid|O=C(Cc1ccccc1)NCCCCC(NC(=O)Cc1ccccc1)C(=O)O|28|382.46|2.3277|95.5|3|3|0.3181818181818182|11|2|2|28|2|0.5199090693504795|0.4637399757832977|2.261763692505099|-0.3260154638797464|1|0|False|1|1
47620|2,6-bis[(2-phenylacetyl)amino]hexanoic acid|O=C(Cc1ccccc1)NCCCCC(NC(=O)Cc1ccccc1)C(=O)O|28|382.46|2.3277|95.5|3|3|0.3181818181818182|11|2|2|28|2|0.5199090693504795|0.4637399757832977|2.261763692505099|-0.3260154638797464|1|0|False|1|1
47622|2,6-bis(3-phenylpropanoylamino)hexanoic acid|O=C(CCc1ccccc1)NCCCCC(NC(=O)CCc1ccccc1)C(=O)O|30|410.5140000000002|3.1079000000000017|95.5|3|3|0.375|13|2|2|30|2|0.4422828550030885|0.4741612180072736|2.323795887199589|-0.1580164434641432|1|0|False|1|1
47624|2-(diethylamino)-4-(2,5-dimethoxyphenyl)octan-4-ol|CCCCC(O)(CC(C)N(CC)CC)c1cc(OC)ccc1OC|24|337.504|4.202000000000004|41.93000000000001|4|1|0.7|11|1|1|24|4|0.6568967725644891|0.3692231516894236|3.3010463756136925|-0.370252183667379|1|0|False|1|1
47626|2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide|N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1|28|369.428|4.195340000000002|124.76000000000002|3|5|0.0|5|4|4|28|0|0.2673493213814776|0.3312744739854424|2.280327929278048|-0.4319763246129321|0|0|False|1|1
47627|2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide|N=C(N)c1ccc2oc(C=Cc3cc4cc(C(=N)N)ccc4o3)cc2c1|26|344.3740000000001|3.9175400000000016|126.02|4|4|0.0|4|4|4|26|0|0.3304459670135876|0.4861209516462313|2.8125180549522266|0.0844235849152076|0|0|False|1|1
47628|N-(2-morpholin-4-ylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine|O=[N+]([O-])c1ccc(NCCN2CCOCC2)c2nonc12|21|293.283|0.8750999999999998|106.56|8|1|0.5|5|3|2|21|0|0.6390912226841218|0.5177095120406847|2.512131640608714|-2.279650852039095|1|0|False|1|1
47629|7-[4-(3-methoxyphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole|COc1cccc(N2CCN(c3ccc([N+](=O)[O-])c4nonc34)CC2)c1|26|355.35400000000016|2.4662000000000006|97.77|8|0|0.2941176470588235|4|4|3|26|0|0.519890391912479|0.5189587524313324|2.342215951002121|-1.6854408570862618|1|0|False|1|1
47630|7-[4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole|Cc1cccc(N2CCN(c3ccc([N+](=O)[O-])c4nonc34)CC2)c1|25|339.35500000000013|2.766020000000001|88.54|7|0|0.2941176470588235|3|4|3|25|0|0.5352494549259093|0.5634659019846358|2.3430896977151043|-1.828074677709512|1|0|False|1|1
47631|2-[4-(4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)piperazin-1-yl]ethanol|O=[N+]([O-])c1c(N2CCN(CCO)CC2)ccc2c1no[n+]2[O-]|22|309.28200000000004|-0.5163000000000002|122.82|8|1|0.5|4|3|2|22|0|0.4546198807395604|0.479203238659776|2.9578201313803056|-1.2253173197218183|1|0|False|1|1
47632|N',N'-diethyl-N-(4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)propane-1,3-diamine|CCN(CC)CCCNc1ccc2c(no[n+]2[O-])c1[N+](=O)[O-]|22|309.3260000000001|1.5132|111.38|7|1|0.5384615384615384|8|2|2|22|0|0.3402715098844463|0.586690139495727|3.032936724147665|-1.4625247475687635|1|0|False|1|1
47633|N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)ethane-1,2-diamine|CN(C)CCNc1ccc2nonc2c1[N+](=O)[O-]|18|251.246|1.1044999999999996|97.33|7|1|0.4|5|2|2|18|0|0.6272963993491015|0.5781518214020624|2.6133101952226845|-2.1443274627905446|1|0|False|1|1
47634|5-[4-(3-methoxyphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole|COc1cccc(N2CCN(c3ccc4nonc4c3[N+](=O)[O-])CC2)c1|26|355.35400000000016|2.4662000000000006|97.77|8|0|0.2941176470588235|4|4|3|26|0|0.519890391912479|0.5189587524313324|2.393149489463662|-1.7079631905417618|1|0|False|1|1
47635|5-[4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole|Cc1cccc(N2CCN(c3ccc4nonc4c3[N+](=O)[O-])CC2)c1|25|339.35500000000013|2.766020000000001|88.54|7|0|0.2941176470588235|3|4|3|25|0|0.5352494549259093|0.5634659019846358|2.396145466945873|-1.8514979045032325|1|0|False|1|1
47636|4-nitro-5-(4-phenylpiperazin-1-yl)-2,1,3-benzoxadiazole|O=[N+]([O-])c1c(N2CCN(c3ccccc3)CC2)ccc2nonc12|24|325.3280000000001|2.4576|88.54|7|0|0.25|3|4|3|24|0|0.5395618413362604|0.553885920622976|2.303904891902105|-1.7164525381663338|1|0|False|1|1
47637|4-nitro-1-oxido-5-(4-phenylpiperazin-1-yl)-2,1,3-benzoxadiazol-1-ium|O=[N+]([O-])c1c(N2CCN(c3ccccc3)CC2)ccc2c1no[n+]2[O-]|25|341.3270000000001|1.696|102.59|7|0|0.25|3|4|3|25|0|0.4056188287519442|0.5434155874088967|2.682757005407412|-1.18050116212356|1|0|False|1|1
47638|2,3,4-tribromo-6-methylphenol|Cc1cc(Br)c(Br)c(Br)c1O|11|344.82800000000003|3.9881200000000008|20.23|1|1|0.1428571428571428|0|1|1|11|0|0.7055575055585561|0.1868718678630008|2.6135519846488773|0.6346473810357365|1|0|False|1|1
47640|N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine;hydrochloride|CN(CC=Cc1ccccc1)Cc1cccc2ccccc12|22|287.406|4.985000000000004|3.24|1|0|0.1428571428571428|5|3|3|22|0|0.6390791725132271|0.3986362163092631|1.929444777305099|-0.5554019498563273|1|0|False|1|1
47641|(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine|CN(CC=Cc1ccccc1)Cc1cccc2ccccc12|22|287.406|4.985000000000004|3.24|1|0|0.1428571428571428|5|3|3|22|0|0.6390791725132271|0.3986362163092631|1.929444777305099|-0.5554019498563273|1|0|False|1|1
47642|2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoic acid|COc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1|34|477.9000000000002|5.146520000000004|94.82999999999998|6|1|0.1153846153846153|6|4|4|34|0|0.3047592116700141|0.7920394236314857|2.3220172057833413|-0.7230745914844265|0|1|False|1|1
47643|2,7-dibromodibenzofuran|Brc1ccc2c(c1)oc1ccc(Br)cc12|15|325.987|5.1110000000000015|13.14|1|0|0.0|0|3|3|15|0|0.5594120796236778|0.2180540477436006|1.9852025284640256|-0.2743679839798599|0|0|False|1|1
47644|2-(benzenesulfonyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1ccccc1)CC2|24|347.4360000000001|3.011800000000002|55.84|4|0|0.3333333333333333|4|3|2|24|2|0.8530542186779357|0.6143725801343526|2.5004155534398027|-0.6737807516813251|1|0|False|1|1
47645|6,7-dimethoxy-1-methyl-2-phenyl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C)N(c1ccccc1)CC2|21|283.3710000000001|3.8275000000000015|21.700000000000003|3|0|0.3333333333333333|3|3|2|21|2|0.8542825109239772|0.3755614721357694|2.412138229813067|0.0233739925600523|1|0|False|1|1
47646|6,7-dimethoxy-1-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C)N(C(C)C)CC2|18|249.354|3.0313000000000017|21.700000000000003|3|0|0.6|3|2|1|18|2|0.8215931054252268|0.2552612099054751|2.7138867857652755|0.0785082221574778|1|0|False|1|1
47647|4-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]aniline|COc1cc2c(cc1OC)C(C)N(c1ccc(N)cc1)CC2|22|298.3860000000001|3.4097000000000017|47.72|4|1|0.3333333333333333|3|3|2|22|2|0.8822066457593116|0.6386664588711328|2.587421217188|0.0812436195217908|1|0|True|1|1
47648|6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)C(C)N(c1ccc([N+](=O)[O-])cc1)CC2|24|328.3680000000001|3.735700000000002|64.84|5|0|0.3333333333333333|4|3|2|24|2|0.6317776797900907|0.6445807407014092|2.617041500626943|-0.3922816619880333|1|0|False|1|1
47650|1,2,3-trichloro-5-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569534|0.2688858291871013|1.9783187557536|-0.7827148781618882|0|0|False|1|1
47651|1,2,3-trichloro-4-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569534|0.2688858291871013|1.9594518661214904|-1.0030922469005352|0|0|False|1|1
47654|2-amino-2-methyl-3-(2,4,5-trihydroxyphenyl)propanoic acid|CC(N)(Cc1cc(O)c(O)cc1O)C(=O)O|16|227.216|0.1478999999999999|124.01|5|5|0.3|3|1|1|16|2|0.3695405307517552|0.2197669812669776|3.128611771408405|1.3046274437093937|0|0|True|1|1
47656|3-(1-hydroxy-9,10-dioxoanthracen-2-yl)oxypropane-1-sulfonic acid|O=C1c2ccccc2C(=O)c2c1ccc(OCCCS(=O)(=O)O)c2O|25|362.359|1.8243|117.97|6|2|0.1764705882352941|5|3|2|25|0|0.5248824359604766|0.7166306856604034|2.28681846025691|0.4882270346577519|1|0|True|1|1
47664|4-[[(4-chlorophenyl)methyl-methylamino]diazenyl]benzoic acid|CN(Cc1ccc(Cl)cc1)N=Nc1ccc(C(=O)O)cc1|21|303.749|4.168900000000003|65.26|3|1|0.1333333333333333|5|2|2|21|0|0.6657047069220713|0.6388612059835055|2.286462916390448|-0.8603909046819428|1|0|True|1|1
47665|4-[[methyl-[(4-nitrophenyl)methyl]amino]diazenyl]benzoic acid|CN(Cc1ccc([N+](=O)[O-])cc1)N=Nc1ccc(C(=O)O)cc1|23|314.30100000000004|3.423700000000002|108.4|5|1|0.1333333333333333|6|2|2|23|0|0.4989238467157356|0.7573855791036029|2.40425972489691|-0.9871245156819476|1|0|True|1|1
47666|4-[[(4-cyanophenyl)methyl-methylamino]diazenyl]benzoic acid|CN(Cc1ccc(C#N)cc1)N=Nc1ccc(C(=O)O)cc1|22|294.314|3.3871800000000016|89.05|4|1|0.125|5|2|2|22|0|0.6757898270147106|0.7346037579691536|2.4355231090477982|-1.0061303263609|1|0|True|1|1
47667|4-[[methyl-[(4-methylphenyl)methyl]amino]diazenyl]benzoic acid|Cc1ccc(CN(C)N=Nc2ccc(C(=O)O)cc2)cc1|21|283.331|3.823920000000002|65.26|3|1|0.1875|5|2|2|21|0|0.6696972880908844|0.624785926949668|2.269906201918479|-0.7294750075389429|1|0|True|1|1
47668|4-[[(4-methoxyphenyl)methyl-methylamino]diazenyl]benzoic acid|COc1ccc(CN(C)N=Nc2ccc(C(=O)O)cc2)cc1|22|299.33|3.5241000000000016|74.49|4|1|0.1875|6|2|2|22|0|0.6538263314446445|0.751447169627317|2.251806980015541|-0.5823649946706727|1|0|True|1|1
47669|4-[[(4-acetamidophenyl)methyl-methylamino]diazenyl]benzoic acid|CC(=O)Nc1ccc(CN(C)N=Nc2ccc(C(=O)O)cc2)cc1|24|326.356|3.473900000000002|94.36|4|2|0.1764705882352941|6|2|2|24|0|0.627462393549942|0.7703644099147136|2.311134296527332|-0.9464775085382832|1|0|True|1|1
47670|4-[[(4-tert-butylphenyl)methyl-methylamino]diazenyl]benzoic acid|CN(Cc1ccc(C(C)(C)C)cc1)N=Nc1ccc(C(=O)O)cc1|24|325.41200000000003|4.813000000000004|65.26|3|1|0.3157894736842105|5|2|2|24|0|0.6332891685981002|0.6540666002360956|2.388775461332676|-0.7831809778993248|1|0|True|1|1
47671|4-[[benzyl(methyl)amino]diazenyl]benzonitrile|CN(Cc1ccccc1)N=Nc1ccc(C#N)cc1|19|250.305|3.6889800000000026|51.75|3|0|0.1333333333333333|4|2|2|19|0|0.6134577660293823|0.471382559169861|2.366502649818223|-1.2364068835779944|1|0|True|1|1
47672|4-[[(4-chlorophenyl)methyl-methylamino]diazenyl]benzonitrile|CN(Cc1ccc(Cl)cc1)N=Nc1ccc(C#N)cc1|20|284.75|4.342380000000003|51.75|3|0|0.1333333333333333|4|2|2|20|0|0.6191744404857472|0.4898625045152545|2.431098791342855|-1.4389953471077452|1|0|True|1|1
47674|N-methyl-3-(2-methylindolizin-3-yl)propan-1-amine|CNCCCc1c(C)cc2ccccn12|15|202.301|2.3997200000000003|16.439999999999998|2|1|0.3846153846153846|4|2|2|15|0|0.7530394014497139|0.3298829635902115|2.5910490400919315|-0.8092567726362601|1|0|False|1|1
47675|N,N-dimethyl-3-(2-methylindolizin-3-yl)propan-1-amine|Cc1cc2ccccn2c1CCCN(C)C|16|216.32799999999995|2.741920000000001|7.65|2|0|0.4285714285714285|4|2|2|16|0|0.7623100014074998|0.2281356490816729|2.528305398425255|-1.239503336405056|1|0|False|1|1
47676|N-ethyl-3-(2-methylindolizin-3-yl)propan-1-amine|CCNCCCc1c(C)cc2ccccn12|16|216.32800000000003|2.789820000000001|16.439999999999998|2|1|0.4285714285714285|5|2|2|16|0|0.7602012468808081|0.344280915603706|2.551407338224585|-1.002820879089781|1|0|False|1|1
47678|N-ethyl-3-(2-methyl-5,6,7,8-tetrahydroindolizin-3-yl)propan-1-amine|CCNCCCc1c(C)cc2n1CCCC2|16|220.36|2.674920000000001|16.96|2|1|0.7142857142857143|5|2|1|16|0|0.75494424141454|0.2461370720154144|2.809713358291475|-0.4006410449790374|1|0|False|1|1
47679|N,N-diethyl-3-(2-methyl-5,6,7,8-tetrahydroindolizin-3-yl)propan-1-amine|CCN(CC)CCCc1c(C)cc2n1CCCC2|18|248.414|3.4072200000000024|8.17|2|0|0.75|6|2|1|18|0|0.7487903264132793|0.1786299601759739|2.767406376218158|-0.8670154214254443|1|0|False|1|1
47680|N,N-dimethyl-3-(2-methyl-5,6,7,8-tetrahydroindolizin-3-yl)propan-1-amine|Cc1cc2n(c1CCCN(C)C)CCCC2|16|220.36|2.627020000000001|8.17|2|0|0.7142857142857143|4|2|1|16|0|0.7570487925493269|0.166811727834913|2.792351552271409|-0.6373235022943124|1|0|False|1|1
47681|N,N-diethyl-3-(2-methylindolizin-3-yl)propan-1-amine|CCN(CC)CCCc1c(C)cc2ccccn12|18|244.38200000000003|3.522120000000003|7.65|2|0|0.5|6|2|2|18|0|0.7541844292455693|0.2441069832013514|2.53442447576567|-1.4022863850794387|1|0|False|1|1
47682|1-(3,4-dihydroxy-2-nitrosophenyl)-2-(methylamino)ethanone|CNCC(=O)c1ccc(O)c(O)c1N=O|15|210.189|0.8977999999999999|98.99|6|3|0.2222222222222222|4|1|1|15|0|0.3892193625078067|0.3919634008535416|3.0133065803423777|0.2190264036147133|1|0|True|1|1
47684|4-[[benzyl(methyl)amino]diazenyl]benzoic acid|CN(Cc1ccccc1)N=Nc1ccc(C(=O)O)cc1|20|269.304|3.515500000000002|65.26|3|1|0.1333333333333333|5|2|2|20|0|0.6668278671515167|0.6146186247079289|2.216745754905608|-0.6390016422073901|1|0|True|1|1
47688|3-chloro-4-[3-(2-fluorophenyl)-5-oxoimidazolidin-1-yl]benzenesulfonamide|NS(=O)(=O)c1ccc(N2CN(c3ccccc3F)CC2=O)c(Cl)c1|24|369.80500000000006|1.9372|83.71000000000001|4|1|0.1333333333333333|3|3|2|24|0|0.895682381102664|0.7252202428438063|2.349034901892116|-1.8631023839569376|1|0|False|1|1
47690|4-[2-(dimethylamino)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one|CN(C)CCN1CCN(c2ccccc2)c2ccccc2C1=O|23|309.4130000000001|2.842100000000001|26.79|3|0|0.3157894736842105|4|3|2|23|0|0.8687413434596531|0.4242763572593106|2.061030682064743|-1.072891129444861|1|0|False|1|1
47691|4-[3-(dimethylamino)propyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one|CN(C)CCCN1CCN(c2ccccc2)c2ccccc2C1=O|24|323.4400000000001|3.232200000000001|26.79|3|0|0.35|5|3|2|24|0|0.8450734622520598|0.4424312932124148|2.072173941113764|-1.0635585205629086|1|0|False|1|1
47692|4-[1-(dimethylamino)propan-2-yl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one|CC(CN(C)C)N1CCN(c2ccccc2)c2ccccc2C1=O|24|323.4400000000001|3.2306000000000017|26.79|3|0|0.35|4|3|2|24|2|0.8641589348288523|0.4317113152467185|2.6994220740044|-0.8990274694983041|1|0|False|1|1
47693|4-[2-(diethylamino)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one|CCN(CC)CCN1CCN(c2ccccc2)c2ccccc2C1=O|25|337.4670000000001|3.6223000000000014|26.79|3|0|0.3809523809523809|6|3|2|25|0|0.805354978906421|0.4533451091350984|2.1419454669458737|-1.161678705975112|1|0|False|1|1
47694|1-phenyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzodiazepin-5-one|O=C1c2ccccc2N(c2ccccc2)CCN1CCN1CCCC1|25|335.4510000000002|3.3763000000000014|26.790000000000006|3|0|0.3809523809523809|4|4|2|25|0|0.8569482151005096|0.437292209746061|2.064728782954191|-1.0933072332278844|1|0|False|1|1
47695|4-(2-piperidin-1-ylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-5-one|O=C1c2ccccc2NCCN1CCN1CCCCC1|20|273.38|2.0402|35.580000000000005|3|1|0.5625|3|3|1|20|0|0.9151902862061028|0.3467602644402168|2.1562516493679684|-0.96136364544382|1|0|False|1|1
47697|N-[2-(hydroxyamino)-2-oxoethyl]-4-methoxybenzamide|COc1ccc(C(=O)NCC(=O)NO)cc1|16|224.216|-0.0696000000000005|87.66|4|3|0.2|4|1|1|16|0|0.4932059914163905|0.4083198809105813|1.673667356467211|-0.844876755711731|1|0|False|1|1
47698|N-[2-(hydroxyamino)-2-oxoethyl]-3-methoxybenzamide|COc1cccc(C(=O)NCC(=O)NO)c1|16|224.216|-0.0696000000000002|87.66|4|3|0.2|4|1|1|16|0|0.4932059914163905|0.4083198809105813|1.7505858879357454|-1.106554003517981|1|0|False|1|1
47699|3-acetamido-N-[2-(hydroxyamino)-2-oxoethyl]benzamide|CC(=O)Nc1cccc(C(=O)NCC(=O)NO)c1|18|251.242|-0.1198000000000002|107.53000000000002|4|4|0.1818181818181818|4|1|1|18|0|0.4416947135600785|0.3150551194889393|1.829731595536657|-1.4470894103002057|1|0|False|1|1
47702|N-[2-(hydroxyamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide|O=C(CNC(=O)c1ccc2c(c1)OCO2)NO|17|238.199|-0.3495000000000001|96.89|5|3|0.2|3|2|1|17|0|0.4937372188799951|0.3993652082321111|2.024157927994402|-0.7035706894041353|1|0|False|1|1
47703|N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]aniline|CN(C)CCCOc1ccccc1CNc1ccccc1|21|284.403|3.6292000000000018|24.5|3|1|0.3333333333333333|8|2|2|21|0|0.7491831711211908|0.4837217197173095|1.720991918036205|-1.1765708368084289|1|0|False|1|1
47704|2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethanol|O=[N+]([O-])c1ccc(NCCO)c2nonc12|16|224.176|0.5351999999999999|114.32|7|2|0.25|4|2|2|16|0|0.574637194557146|0.5289957263331115|2.5728038599637166|-1.7221186462973752|1|0|False|1|1
47719|1-(bromomethyl)-4-propan-2-ylbenzene|CC(C)c1ccc(CBr)cc1|11|213.118|3.704900000000003|0.0|0|0|0.4|2|1|1|11|0|0.6567138712763305|0.1825369051212281|1.7186941824510775|-0.4369885050030546|1|0|False|1|1
47720|1,3-dichloro-2-methyl-5-propan-2-ylbenzene|Cc1c(Cl)cc(C(C)C)cc1Cl|12|203.112|4.425220000000002|0.0|0|0|0.4|1|1|1|12|0|0.6329850725402623|0.1685916821212753|2.010963397636125|-0.5878333126161334|1|0|False|1|1
47721|3,3,7-trimethyl-2,4-dihydro-1H-chrysene|Cc1cccc2c1ccc1c3c(ccc12)CCC(C)(C)C3|21|274.407|5.816320000000005|0.0|0|0|0.3333333333333333|0|4|3|21|0|0.4532794950537359|0.2703139105079772|2.2857620819706312|0.5584139353200143|0|0|False|1|1
47722|(4S,7S,8R)-2,10-dimethyl-5-oxapentacyclo[9.8.0.03,9.04,6.014,19]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol|Cc1c2c(c(C)c3c1ccc1ccccc13)C1OC1C(O)C2O|23|306.361|3.457640000000004|52.99|3|2|0.3|0|5|3|23|8|0.4938573996014924|0.5239442872163451|3.862409009746784|1.304396044220122|1|0|False|1|1
47723|(8R,9R)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol|Cc1c2c(c(C)c3c1ccc1ccccc13)C=CC(O)C2O|22|290.362|4.0309400000000055|40.46|2|2|0.2|0|4|3|22|4|0.6136359295308457|0.3933388560343518|3.44650936248098|1.1708822151175815|1|0|False|1|1
47726|7-nitro-9H-fluoren-1-amine|Nc1cccc2c1Cc1cc([N+](=O)[O-])ccc1-2|17|226.235|2.7482000000000006|69.16|3|1|0.0769230769230769|1|3|2|17|0|0.3937652848801117|0.4689236508281714|2.236064658763633|-0.6051020423444823|1|0|False|1|1
47728|5-(hydroxymethyl)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol|CC(C)NC1CCc2c(ccc(O)c2CO)C1O|18|251.326|1.2306999999999997|72.72|4|4|0.5714285714285714|3|2|1|18|4|0.6518031064143471|0.3209755800135461|3.4870523909255766|0.9304710766509776|1|0|False|1|1
47729|N-(2-morpholin-4-ium-4-ylethyl)-2-(3,4,5-trimethoxyphenoxy)acetamide;chloride|COc1cc(OCC(=O)NCC[NH+]2CCOCC2)cc(OC)c1OC|25|355.4110000000001|-0.8774999999999964|79.69000000000001|6|2|0.5882352941176471|9|2|1|25|0|0.5991253711550757|0.4395293931582408|3.2818895893727413|-0.6135628952248999|1|0|False|1|1
47730|N-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenoxy)acetamide|COc1cc(OCC(=O)NCCN2CCOCC2)cc(OC)c1OC|25|354.4030000000001|0.5396000000000012|78.49000000000001|7|1|0.5882352941176471|9|2|1|25|0|0.6933331398577445|0.3975460224582174|2.029910607790944|-1.2868017236861002|1|0|False|1|1
47731|N-(3-morpholin-4-ium-4-ylpropyl)-2-(3,4,5-trimethoxyphenoxy)acetamide;chloride|COc1cc(OCC(=O)NCCC[NH+]2CCOCC2)cc(OC)c1OC|26|369.43800000000016|-0.4873999999999967|79.69000000000001|6|2|0.6111111111111112|10|2|1|26|0|0.5422327732862771|0.4004551470797918|3.259507452041623|-0.6155027810590575|1|0|False|1|1
47732|N-(3-morpholin-4-ylpropyl)-2-(3,4,5-trimethoxyphenoxy)acetamide|COc1cc(OCC(=O)NCCCN2CCOCC2)cc(OC)c1OC|26|368.4300000000001|0.9297000000000006|78.49000000000001|7|1|0.6111111111111112|10|2|1|26|0|0.6156629216064412|0.3626408319948281|2.0484461214802945|-1.1831297107175192|1|0|False|1|1
47733|N-[3-(4-methylpiperazin-1-yl)propyl]-2-(3,4,5-trimethoxyphenoxy)acetamide;dihydrochloride|COc1cc(OCC(=O)NCCCN2CCN(C)CC2)cc(OC)c1OC|27|381.4730000000002|0.8449000000000018|72.50000000000001|7|1|0.631578947368421|10|2|1|27|0|0.6024285400596966|0.3653840683826088|2.061067864672029|-1.063641757752463|1|0|False|1|1
47734|N-[3-(4-methylpiperazin-1-yl)propyl]-2-(3,4,5-trimethoxyphenoxy)acetamide|COc1cc(OCC(=O)NCCCN2CCN(C)CC2)cc(OC)c1OC|27|381.4730000000002|0.8449000000000018|72.50000000000001|7|1|0.631578947368421|10|2|1|27|0|0.6024285400596966|0.3653840683826088|2.061067864672029|-1.063641757752463|1|0|False|1|1
47735|N-[3-(4-phenylpiperazin-1-yl)propyl]-2-(3,4,5-trimethoxyphenoxy)acetamide;dihydrochloride|COc1cc(OCC(=O)NCCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC|32|443.5440000000002|2.4197|72.50000000000001|7|1|0.4583333333333333|11|3|2|32|0|0.5349411211341235|0.5340543185725238|2.0685341504226926|-1.2052637076895785|1|0|False|1|1
47736|N-[3-(4-phenylpiperazin-1-yl)propyl]-2-(3,4,5-trimethoxyphenoxy)acetamide|COc1cc(OCC(=O)NCCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC|32|443.5440000000002|2.4197|72.50000000000001|7|1|0.4583333333333333|11|3|2|32|0|0.5349411211341235|0.5340543185725238|2.0685341504226926|-1.2052637076895785|1|0|False|1|1
47737|N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-2-(3,4,5-trimethoxyphenoxy)acetamide;dihydrochloride|COc1cc(OCC(=O)NCCCN2CCN(c3ccccc3C)CC2)cc(OC)c1OC|33|457.57100000000025|2.72812|72.50000000000001|7|1|0.48|11|3|2|33|0|0.5203759793192128|0.5383837792329466|2.1450215691297068|-1.2307301915218032|1|0|False|1|1
47738|N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-2-(3,4,5-trimethoxyphenoxy)acetamide|COc1cc(OCC(=O)NCCCN2CCN(c3ccccc3C)CC2)cc(OC)c1OC|33|457.57100000000025|2.72812|72.50000000000001|7|1|0.48|11|3|2|33|0|0.5203759793192128|0.5383837792329466|2.1450215691297068|-1.2307301915218032|1|0|False|1|1
47747|N,N-dimethyl-2-(7-methyl-1H-indol-3-yl)ethanamine|Cc1cccc2c(CCN(C)C)c[nH]c12|15|202.301|2.58042|19.03|1|1|0.3846153846153846|3|2|2|15|0|0.810191080465281|0.2698649474619713|2.1188847671555653|-0.4636185270457199|1|0|False|1|1
47749|2-N,2-N,4-N,4-N-tetraethyl-6-N-methyl-1,3,5-triazine-2,4,6-triamine|CCN(CC)c1nc(NC)nc(N(CC)CC)n1|18|252.366|1.6056999999999997|57.18000000000001|6|1|0.75|7|1|1|18|0|0.7953158633290295|0.4632772260924629|2.623102082192858|-0.9188370018653724|1|0|False|1|1
47750|2-N,2-N,4-N,4-N,6-N,6-N-hexakis(trideuteriomethyl)-1,3,5-triazine-2,4,6-triamine|CN(C)c1nc(N(C)C)nc(N(C)C)n1|15|210.285|0.0696000000000001|48.39000000000001|6|0|0.6666666666666666|3|1|1|15|0|0.7033804434333938|0.3179433732078664|2.365282665481141|-0.6253841071030466|1|0|False|1|1
47751|4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one|Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1|17|244.207|-3.168|143.72000000000003|9|4|0.625|2|2|1|17|8|0.4262474653048269|0.1600443394800391|3.687407323630228|1.3188208399256056|1|0|False|1|1
47752|N-(1-amino-9,10-dioxoanthracen-2-yl)benzamide|Nc1c(NC(=O)c2ccccc2)ccc2c1C(=O)c1ccccc1C2=O|26|342.35400000000004|3.2965000000000018|89.25999999999999|4|2|0.0|2|4|3|26|0|0.5470752644383556|0.7359670682861161|1.9747284499626223|-0.3260875965072575|1|0|True|1|1
47753|1-amino-4-benzoyl-9,10-dioxoanthracene-2-sulfonic acid|Nc1c(S(=O)(=O)O)cc(C(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O|29|407.4030000000002|2.5219000000000014|131.6|6|2|0.0|3|4|3|29|0|0.3029244127576284|0.7362317582163217|2.355385883059688|-0.1295138343996448|1|0|True|1|1
47776|(4-bromo-2-ethoxycarbonyl-5-hydroxy-1-benzofuran-6-yl)methyl-dimethylazanium;chloride|CCOC(=O)c1cc2c(Br)c(O)c(C[NH+](C)C)cc2o1|20|343.19700000000006|1.7221000000000002|64.11|4|2|0.3571428571428571|4|2|2|20|0|0.830199148744973|0.7452599725383025|3.54932348769913|0.034998894497685|1|0|True|1|1
47778|(2-ethoxycarbonyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium;chloride|CCOC(=O)c1cc2c(C[NH+](C)C)c(O)ccc2o1|19|264.301|0.9595999999999998|64.11|4|2|0.3571428571428571|4|2|2|19|0|0.8073539530402202|0.6762885487900956|3.3036161032878315|0.0367668869111631|1|0|True|1|1
47780|N'-[6-[2-hydroxypropyl(methyl)amino]pyridazin-3-yl]pyridine-3-carbohydrazide|CC(O)CN(C)c1ccc(NNC(=O)c2cccnc2)nn1|22|302.338|0.4454999999999999|103.27|7|3|0.2857142857142857|6|2|2|22|2|0.6653962047486186|0.5505142878733945|3.027161663838124|-1.8916945516976504|1|0|False|1|1
47781|N,N-diethyl-5-oxo-3-phenyloxolane-3-carboxamide|CCN(CC)C(=O)C1(c2ccccc2)COC(=O)C1|19|261.321|1.7397|46.61|3|0|0.4666666666666667|4|2|1|19|2|0.7755719690324915|0.3227216182940738|2.9787247285222502|-0.1227156845027525|1|0|False|1|1
47782|chrysen-2-ol|Oc1ccc2c(ccc3c4ccccc4ccc23)c1|19|244.293|4.851800000000003|20.23|1|1|0.0|0|4|4|19|0|0.4382001128928585|0.2321702575391948|1.770428064403637|0.2887765410735052|1|0|False|1|1
47786|1-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cccc(OCCCN2CCN(c3ccccc3)CC2)c1|25|338.451|3.4803000000000024|32.78|4|0|0.3809523809523809|7|3|2|25|0|0.5715100134090627|0.5514135846865587|1.7801094026676871|-1.44110767339024|1|0|False|1|1
47787|1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one;dihydrochloride|C=CC(=O)c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1|26|350.46200000000005|3.6464000000000025|32.78|4|0|0.3181818181818182|8|3|2|26|0|0.4133113794962859|0.5396458250561309|1.9661264530264155|-1.1163632915872697|1|0|False|1|1
47788|1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one|C=CC(=O)c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1|26|350.46200000000005|3.6464000000000025|32.78|4|0|0.3181818181818182|8|3|2|26|0|0.4133113794962859|0.5396458250561309|1.9661264530264155|-1.1163632915872697|1|0|False|1|1
47789|1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol|CCC(O)c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1|26|354.494|3.7211000000000025|35.940000000000005|4|1|0.4545454545454545|8|3|2|26|2|0.7331132965567025|0.6611249631432397|2.329030131233221|-1.01824326246915|1|0|False|1|1
47795|2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-amine|NC1=NN(c2cccc(C(F)(F)F)c2)CC1|16|229.205|2.1877000000000004|41.62|3|1|0.3|1|2|1|16|0|0.8015126592819821|0.297500075396556|2.624866657166514|-1.6552696532656126|1|0|False|1|1
47808|diethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1oc2ccccc2c1C|20|276.35600000000005|1.82272|43.88|3|1|0.4375|6|2|2|20|0|0.8185651467273365|0.562972272761074|3.2759767844024266|-0.461403802905995|1|0|False|1|1
47820|4-[4-(acridin-10-ium-9-ylamino)phenyl]butanoic acid;chloride|O=C(O)CCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1|27|357.4330000000001|4.958000000000003|63.47|2|2|0.1304347826086956|6|4|4|27|0|0.4795549913126244|0.5456422355500425|2.8623037612537967|-0.2244965159486|1|0|True|1|1
47821|4-[4-(acridin-9-ylamino)phenyl]butanoic acid|O=C(O)CCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|27|356.42500000000007|5.538900000000004|62.22|3|2|0.1304347826086956|6|4|4|27|0|0.4453663849660965|0.6655015827537442|1.9033471887124112|-0.3784866990214888|0|0|True|1|1
47822|6-[4-(acridin-10-ium-9-ylamino)phenyl]hexanoic acid;chloride|O=C(O)CCCCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1|29|385.48700000000014|5.738200000000004|63.47|2|2|0.2|8|4|4|29|0|0.3002897528685331|0.5381207259335704|2.8555858264986025|-0.0904018242715241|0|0|True|1|1
47823|6-[4-(acridin-9-ylamino)phenyl]hexanoic acid|O=C(O)CCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|29|384.47900000000016|6.319100000000005|62.22|3|2|0.2|8|4|4|29|0|0.2755881442683463|0.6549228589305442|1.9643203061366084|-0.2337719947186965|0|0|True|1|1
47824|7-[4-(acridin-9-ylamino)phenyl]heptanoic acid|O=C(O)CCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|30|398.50600000000014|6.709200000000005|62.22|3|2|0.2307692307692307|9|4|4|30|0|0.2429036749225923|0.5860608223515729|1.996776480290638|-0.22597959489474|0|0|True|1|1
47825|acridin-9-yl-[4-(7-carboxyheptyl)phenyl]azanium;chloride|O=C(O)CCCCCCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|31|413.5410000000001|5.882300000000005|66.8|2|2|0.2592592592592592|10|4|4|31|0|0.1937016260245315|0.4381062876834771|2.824442672325981|0.033111892256929|0|1|True|1|1
47826|8-[4-(acridin-9-ylamino)phenyl]octanoic acid|O=C(O)CCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|31|412.5330000000001|7.099300000000006|62.22|3|2|0.2592592592592592|10|4|4|31|0|0.2153461888021058|0.5253972253042074|2.029350871818796|-0.2186899305432968|0|1|True|1|1
47827|acridin-9-yl-[4-(8-carboxyoctyl)phenyl]azanium;chloride|O=C(O)CCCCCCCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|32|427.5680000000001|6.2724000000000055|66.8|2|2|0.2857142857142857|11|4|4|32|0|0.1683055590349935|0.4269616013268726|2.83176370638939|0.0320771456239|0|1|True|1|1
47828|9-[4-(acridin-9-ylamino)phenyl]nonanoic acid|O=C(O)CCCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|32|426.5600000000001|7.489400000000007|62.22|3|2|0.2857142857142857|11|4|4|32|0|0.1925876635770233|0.5097463924763586|2.0620471761111574|-0.2118558702138187|0|1|True|1|1
47829|4-[4-(acridin-10-ium-9-ylamino)phenoxy]butanoic acid;chloride|O=C(O)CCCOc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1|28|373.4320000000001|4.794300000000003|72.7|3|2|0.1304347826086956|7|4|4|28|0|0.3606654613256718|0.6858846491294155|2.8554214283399606|-0.4236329205996358|1|0|True|1|1
47830|4-[4-(acridin-9-ylamino)phenoxy]butanoic acid|O=C(O)CCCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|28|372.42400000000015|5.375200000000004|71.45|4|2|0.1304347826086956|7|4|4|28|0|0.3367761518659471|0.7947318129737316|1.931548632842773|-0.5721234542770642|0|0|True|1|1
47831|2-[4-(acridin-10-ium-9-ylamino)phenyl]butanoic acid;chloride|CCC(C(=O)O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1|27|357.43300000000005|5.128900000000003|63.47|2|2|0.1304347826086956|5|4|4|27|2|0.4868041872395457|0.5409933436175204|3.428568677727794|-0.3695927822342665|0|0|True|1|1
47832|2-[4-(acridin-9-ylamino)phenyl]butanoic acid|CCC(C(=O)O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|27|356.42500000000007|5.709800000000004|62.22|3|2|0.1304347826086956|5|4|4|27|2|0.4496428176543789|0.6595747748344588|2.4573177901538283|-0.5235829653071554|0|0|True|1|1
47833|6-[4-(acridin-9-ylamino)phenyl]hexanamide;methanesulfonic acid|NC(=O)CCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|29|383.4950000000001|5.719800000000004|68.01|3|2|0.2|8|4|4|29|0|0.3019520247201899|0.6642626990358158|2.010949265412627|-0.4401945860293001|0|0|True|1|1
47834|6-[4-(acridin-9-ylamino)phenyl]hexanamide|NC(=O)CCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|29|383.4950000000001|5.719800000000004|68.01|3|2|0.2|8|4|4|29|0|0.3019520247201899|0.6642626990358158|2.010949265412627|-0.4401945860293001|0|0|True|1|1
47835|acridin-9-yl-[4-(8-amino-8-oxooctyl)phenyl]azanium;methanesulfonate|NC(=O)CCCCCCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|31|412.5570000000001|5.283000000000005|72.59|2|2|0.2592592592592592|10|4|4|31|0|0.2111662956319774|0.4415695417516841|2.8679971947266587|-0.1599931125175064|0|1|True|1|1
47836|8-[4-(acridin-9-ylamino)phenyl]octanamide|NC(=O)CCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|31|411.5490000000001|6.500000000000005|68.01|3|2|0.2592592592592592|10|4|4|31|0|0.2311059121389151|0.5351368203639509|2.072905394219472|-0.4117949353177323|0|1|True|1|1
47837|acridin-9-yl-[4-(hexylsulfonylamino)phenyl]azanium;chloride|CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|31|434.5850000000001|5.236600000000005|75.67|3|2|0.24|9|4|4|31|0|0.2149421897120097|0.6139976001233007|2.9463683189870142|-0.7365198267384385|0|1|True|1|1
47838|N-[4-(acridin-9-ylamino)phenyl]hexane-1-sulfonamide|CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|31|433.5770000000001|6.453600000000005|71.09|4|2|0.24|9|4|4|31|0|0.234867123593323|0.707118181250348|2.1424421651408583|-0.8544204086983418|0|1|True|1|1
47839|[(2R)-2-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]azanium;chloride|CC(C)(C)OC(=O)C(C)([NH3+])c1ccc(Cl)cc1|17|256.753|2.1388|53.94|2|1|0.4615384615384615|2|1|1|17|2|0.8246017158499218|0.2860695007110892|3.1390049674452296|-0.673473056582047|1|0|False|1|1
47841|[2-(3-chlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]azanium;chloride|CC(C)(C)OC(=O)C(C)([NH3+])c1cccc(Cl)c1|17|256.753|2.1388|53.94|2|1|0.4615384615384615|2|1|1|17|2|0.8246017158499218|0.2860695007110892|3.232853568843831|-0.8250005603872232|1|0|False|1|1
47843|[1-[2-methyl-1-(4-methylphenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;bromide|Cc1ccc(CC(C)(C)OC(=O)C(C)[NH3+])cc1|17|236.335|1.4897199999999995|53.94|2|1|0.5|4|1|1|17|2|0.8052296060745954|0.3153150793911465|3.224698883529147|-0.1314335530988411|1|0|False|1|1
47845|1,8-dimethyl-3-(2-methylbutyl)-7H-purine-2,6-dione|CCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C)nc21|18|250.302|0.77782|72.68|5|1|0.5833333333333334|3|2|2|18|2|0.8744360852730632|0.6516976651164816|3.092248304603581|-0.8694620380708444|1|0|False|1|1
47853|N-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-5-yl]acetamide;methanesulfonic acid|COc1c(NC(C)=O)c(OCCN2CCCC2)c(OC)c2occc12|25|348.399|2.883000000000001|73.17|6|1|0.5|7|3|2|25|0|0.8293659131484493|0.7602550695385571|2.6542609869892093|-0.176574578732048|1|0|False|1|1
47854|N-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-5-yl]acetamide|COc1c(NC(C)=O)c(OCCN2CCCC2)c(OC)c2occc12|25|348.399|2.883000000000001|73.17|6|1|0.5|7|3|2|25|0|0.8293659131484493|0.7602550695385571|2.6542609869892093|-0.176574578732048|1|0|False|1|1
47855|N-[6-[2-(diethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]acetamide;methanesulfonic acid|CCN(CC)CCOc1c(NC(C)=O)c(OC)c2ccoc2c1OC|25|350.4150000000001|3.1290000000000013|73.17|6|1|0.5|9|2|2|25|0|0.7489597445956774|0.6558741496694065|2.749930165942528|-0.1863014661997238|1|0|False|1|1
47856|N-[6-[2-(diethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]acetamide|CCN(CC)CCOc1c(NC(C)=O)c(OC)c2ccoc2c1OC|25|350.4150000000001|3.1290000000000013|73.17|6|1|0.5|9|2|2|25|0|0.7489597445956774|0.6558741496694065|2.749930165942528|-0.1863014661997238|1|0|False|1|1
47857|N-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]acetamide;methanesulfonic acid|COc1c(NC(C)=O)c(OCCCN2CCCCC2)c(OC)c2occc12|27|376.4530000000001|3.6632000000000025|73.17|6|1|0.55|8|3|2|27|0|0.7089807257928432|0.7568752691675489|2.646604083716144|-0.2189624046266739|1|0|False|1|1
47858|N-[4,7-dimethoxy-6-(3-piperidin-1-ylpropoxy)-1-benzofuran-5-yl]acetamide|COc1c(NC(C)=O)c(OCCCN2CCCCC2)c(OC)c2occc12|27|376.4530000000001|3.6632000000000025|73.17|6|1|0.55|8|3|2|27|0|0.7089807257928432|0.7568752691675489|2.646604083716144|-0.2189624046266739|1|0|False|1|1
47860|4,7-dimethoxy-6-(2-piperidin-2-ylethoxy)-1-benzofuran-5-amine|COc1c(N)c(OCCC2CCCCN2)c(OC)c2occc12|23|320.389|2.943200000000001|78.88000000000001|6|2|0.5294117647058824|6|3|2|23|2|0.7967869641703852|0.7517236697733788|3.306737249487597|0.752058762951387|1|0|False|1|1
47861|N-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]acetamide;hydrochloride|COc1c(NC(C)=O)c(OCCN2CCCCC2)c(OC)c2occc12|26|362.426|3.273100000000002|73.17|6|1|0.5263157894736842|7|3|2|26|0|0.8148807128628764|0.7721417372291056|2.647887285721456|-0.1831651518961615|1|0|False|1|1
47862|N-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]acetamide|COc1c(NC(C)=O)c(OCCN2CCCCC2)c(OC)c2occc12|26|362.426|3.273100000000002|73.17|6|1|0.5263157894736842|7|3|2|26|0|0.8148807128628764|0.7721417372291056|2.647887285721456|-0.1831651518961615|1|0|False|1|1
47863|N-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]acetamide;dihydrochloride|COc1c(NC(C)=O)c(OCCN2CCN(C)CC2)c(OC)c2occc12|27|377.4410000000001|2.0346|76.41000000000001|7|1|0.5263157894736842|7|3|2|27|0|0.7911394699017568|0.686867083993187|2.704394787748953|-0.2739012624309665|1|0|False|1|1
47864|N-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]acetamide|COc1c(NC(C)=O)c(OCCN2CCN(C)CC2)c(OC)c2occc12|27|377.4410000000001|2.0346|76.41000000000001|7|1|0.5263157894736842|7|3|2|27|0|0.7911394699017568|0.686867083993187|2.704394787748953|-0.2739012624309665|1|0|False|1|1
47865|(3R,4S,5R,7S)-6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol|OC1c2c(cc3ccc4cccc5ccc2c3c45)C2OC2C1O|23|302.329|3.431800000000003|52.99|3|2|0.2|0|6|4|23|8|0.3863599349517377|0.4623291254706248|3.753188481618196|1.3123167675442866|1|0|False|1|1
47883|N-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]acetamide;hydrate;hydrochloride|COc1c(NC(C)=O)c(OCCN(C)C)c(OC)c2occc12|23|322.361|2.3488000000000007|73.17|6|1|0.4375|7|2|2|23|0|0.8433751195791606|0.736940052011342|2.733236476270537|0.047129764842387|1|0|False|1|1
47884|N-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]acetamide|COc1c(NC(C)=O)c(OCCN(C)C)c(OC)c2occc12|23|322.361|2.3488000000000007|73.17|6|1|0.4375|7|2|2|23|0|0.8433751195791606|0.736940052011342|2.733236476270537|0.047129764842387|1|0|False|1|1
47885|7,12-dimethylbenzo[a]anthracen-2-ol|Cc1c2ccccc2c(C)c2c1ccc1ccc(O)cc12|21|272.347|5.468640000000004|20.23|1|1|0.1|0|4|4|21|0|0.3322898394796794|0.2391440687190667|2.1212143896629385|0.5551296646249431|0|0|False|1|1
47886|(1S,2S)-1,2-dihydronaphtho[1,2-b]phenanthrene-1,2-diol|OC1C=Cc2ccc3cc4c(ccc5ccccc54)cc3c2C1O|24|312.36800000000005|4.567300000000004|40.46|2|2|0.0909090909090909|0|5|4|24|4|0.3687876113423682|0.3571355816218962|3.2465033325029573|0.9816018331326084|1|0|False|1|1
47887|(3R,4R)-3,4-dihydronaphtho[1,2-b]phenanthrene-3,4-diol|OC1C=Cc2c(ccc3cc4c(ccc5ccccc54)cc23)C1O|24|312.36800000000005|4.567300000000004|40.46|2|2|0.0909090909090909|0|5|4|24|4|0.3687876113423682|0.3571355816218962|3.2397681676677923|1.008690089172483|1|0|False|1|1
47889|4-amino-3,5-dichloropyridine-2-carboxylic acid|Nc1c(Cl)cnc(C(=O)O)c1Cl|12|207.016|1.6688|76.21|3|2|0.0|1|1|1|12|0|0.7336007422714557|0.3261505686385466|2.5699415614078376|-0.8600919520215585|1|0|False|1|1
47894|2-[[2-(4-butylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid|CCCCc1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1|23|322.361|1.4388999999999996|106.94|4|3|0.4375|10|1|1|23|0|0.601542205113213|0.3589427124412214|1.958394718028778|-0.9346218431743566|1|0|False|1|1
47895|2-[carboxymethyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid|CC(C)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1|22|308.33399999999995|1.2196999999999998|106.94|4|3|0.4|8|1|1|22|0|0.6663565492815253|0.4436611747467487|1.9771442176821927|-1.1018294488123863|1|0|False|1|1
47898|N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide|CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1|23|323.314|4.744900000000003|38.33|2|1|0.2352941176470588|4|2|2|23|0|0.8819594651207395|0.4602255008420112|1.847309003743064|-1.8075116449153168|1|0|False|1|1
47899|2-phenyl-3-(2H-tetrazol-5-ylsulfanyl)-1H-indole|c1ccc(-c2[nH]c3ccccc3c2Sc2nn[nH]n2)cc1|21|293.355|3.4992|70.25|4|2|0.0|3|4|4|21|0|0.6062692885751275|0.674346133929091|2.460439224827775|-0.8982955844160045|1|0|False|1|1
47900|2-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-indole|c1ccc(-c2[nH]c3ccccc3c2SCc2nn[nH]n2)cc1|22|307.38199999999995|3.6403000000000008|70.25|4|2|0.0625|4|4|4|22|0|0.564699926385498|0.7220098791644608|2.41124083970424|-1.1443638534750955|1|0|False|1|1
47901|(4-chlorophenyl)-[2-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)indol-1-yl]methanone|O=C(c1ccc(Cl)cc1)n1c(-c2ccccc2)c(SCc2nn[nH]n2)c2ccccc21|31|445.9350000000002|5.455600000000003|76.46000000000001|6|1|0.0434782608695652|5|5|5|31|0|0.3635595683002196|0.6514931763678737|2.590292038344577|-1.323214780690752|0|1|False|1|1
47902|5-chloro-2-phenyl-3-(5H-tetrazol-5-ylmethylsulfanyl)-1H-indole|Clc1ccc2[nH]c(-c3ccccc3)c(SCC3N=NN=N3)c2c1|23|341.82700000000006|5.739500000000003|65.22999999999999|5|1|0.125|4|4|3|23|0|0.6039667251030364|0.8566420098142851|3.1093370580417075|-0.6956035298923868|0|0|False|1|1
47903|6-chloro-2-phenyl-3-(5H-tetrazol-5-ylmethylsulfanyl)-1H-indole|Clc1ccc2c(SCC3N=NN=N3)c(-c3ccccc3)[nH]c2c1|23|341.827|5.739500000000003|65.22999999999999|5|1|0.125|4|4|3|23|0|0.6039667251030364|0.856642009814285|3.121485021842613|-0.7276802584705173|0|0|False|1|1
47904|6-methoxy-2-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-indole|COc1ccc2c(SCc3nn[nH]n3)c(-c3ccccc3)[nH]c2c1|24|337.408|3.648900000000001|79.48|5|2|0.1176470588235294|5|4|4|24|0|0.5434739217955766|0.7931479102727357|2.4959066934808103|-1.0766561619181958|1|0|False|1|1
47905|2-(4-methoxyphenyl)-3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-indole|COc1ccc(-c2[nH]c3ccccc3c2SCc2nn[nH]n2)cc1|24|337.408|3.648900000000001|79.48|5|2|0.1176470588235294|5|4|4|24|0|0.5434739217955766|0.7931479102727357|2.4355667151492817|-1.077663564876079|1|0|False|1|1
47906|2-(2,4-dimethylphenyl)-3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-indole|Cc1ccc(-c2[nH]c3ccccc3c2SCc2nn[nH]n2)c(C)c1|24|335.43600000000004|4.257140000000002|70.25|4|2|0.1666666666666666|4|4|4|24|0|0.5468079966985845|0.7442262077673738|2.6088525842097976|-1.192033136272996|1|0|False|1|1
47907|5-methoxy-2-(4-methoxyphenyl)-3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-indole|COc1ccc(-c2[nH]c3ccc(OC)cc3c2SCc2nn[nH]n2)cc1|26|367.4340000000001|3.6575000000000015|88.71|6|2|0.1666666666666666|6|4|4|26|0|0.5057280017366165|0.7629306124301655|2.509387586629652|-0.94601355195695|1|0|False|1|1
47908|2-phenyl-3-[1-(2H-tetrazol-5-yl)ethylsulfanyl]-1H-indole|CC(Sc1c(-c2ccccc2)[nH]c2ccccc12)c1nn[nH]n1|23|321.40900000000005|4.201300000000003|70.25|4|2|0.1176470588235294|4|4|4|23|2|0.5526272457469763|0.7337555434269905|3.0066482737574463|-0.984539594982582|1|0|False|1|1
47909|1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;hydrochloride|CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1|21|314.411|1.459|83.58|7|2|0.5384615384615384|10|1|1|21|0|0.3841028783147103|0.3518270857628151|3.0088542305117443|-1.2943778538436668|1|0|False|1|1
47910|phosphoric acid;(R)-[(2R)-piperidin-2-yl]-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]methanol|OC(c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C1CCCCN1|28|404.3540000000001|4.961700000000003|45.150000000000006|3|2|0.4210526315789473|3|3|2|28|4|0.7110573142424417|0.6063640222231754|3.365711100148628|-0.2471790152571643|1|0|False|1|1
47920|(4-chlorophenyl)-[2-phenyl-3-(2H-tetrazol-5-ylsulfanyl)indol-1-yl]methanone|O=C(c1ccc(Cl)cc1)n1c(-c2ccccc2)c(Sc2nn[nH]n2)c2ccccc21|30|431.9080000000001|5.314500000000002|76.46000000000001|6|1|0.0|4|5|5|30|0|0.4167116006220022|0.6320933226262887|2.5928722844864414|-1.2002963564453772|0|1|False|1|1
47921|5-methoxy-2-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-indole|COc1ccc2[nH]c(-c3ccccc3)c(SCc3nn[nH]n3)c2c1|24|337.408|3.648900000000001|79.48|5|2|0.1176470588235294|5|4|4|24|0|0.5434739217955766|0.7931479102727357|2.4825675818881763|-1.0745467056541125|1|0|False|1|1
47945|1-(furan-3-yl)-6,7-dihydroxy-4,8-dimethylnonan-1-one|CC(CCC(=O)c1ccoc1)CC(O)C(O)C(C)C|19|268.353|2.6465000000000005|70.67|4|2|0.6666666666666666|8|1|1|19|6|0.7110064576361831|0.4985572724834259|3.671944678123415|1.3902035349663102|1|0|False|1|1
47954|2,3,9,10-tetramethylanthracene|Cc1cc2c(C)c3ccccc3c(C)c2cc1C|18|234.342|5.226680000000004|0.0|0|0|0.2222222222222222|0|3|3|18|0|0.4673147828071939|0.2592958866209459|1.927599908718104|0.0312964145867388|0|0|False|1|1
47964|(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate|CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1|25|363.3950000000001|0.150500000000001|132.96|6|4|0.3125|4|3|1|25|6|0.5597037383059922|0.3238930581381565|3.4975956133094783|0.4846499354825561|1|0|False|1|1
47965|(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1|25|363.3950000000001|0.150500000000001|132.96|6|4|0.3125|4|3|1|25|6|0.5597037383059922|0.3238930581381565|3.4975956133094783|0.4846499354825561|1|0|False|1|1
47966|1-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol|Oc1ccc2ccccc2c1C(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12|30|410.9000000000001|7.237800000000005|40.46|2|2|0.037037037037037|3|5|5|30|0|0.3076315074292408|0.3807837346784747|2.2322809292899137|-0.2238672397485466|0|0|False|1|1
47967|4-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylbut-3-en-2-one|O=C(C=Cc1ccc2c(c1)OCO2)CN1CCOCC1|20|275.30400000000003|1.3298|48.0|5|0|0.4|4|3|1|20|0|0.7758554818990521|0.3943304654456727|2.3378991069950885|-0.4414357725940199|1|0|False|1|1
47970|1-(1,3-benzodioxol-5-yl)-7-methylocta-1,6-dien-3-ol|CC(C)=CCCC(O)C=Cc1ccc2c(c1)OCO2|19|260.333|3.5358000000000027|38.69|3|1|0.375|5|2|1|19|2|0.8229663027491915|0.3826493681078483|2.972959706751567|1.7145984573420892|1|0|False|1|1
47971|4-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylbut-3-en-2-ol|OC(C=Cc1ccc2c(c1)OCO2)CN1CCOCC1|20|277.32|1.1215999999999997|51.16|5|1|0.4666666666666667|4|3|1|20|2|0.893590500878484|0.4766883705625988|2.871092660313403|-0.0488381842023749|1|0|False|1|1
47972|2-chloro-N-[4-[(2-chloroacetyl)amino]-3-phenylsulfanylphenyl]acetamide|O=C(CCl)Nc1ccc(NC(=O)CCl)c(Sc2ccccc2)c1|23|369.273|4.192400000000002|58.2|3|2|0.125|6|2|2|23|0|0.750963786941895|0.6822408773838308|2.188096932737148|-1.5811770941853047|1|0|False|1|1
47975|5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid|COc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1|21|285.299|2.2996|68.53|4|1|0.25|4|3|2|21|2|0.8751443120296107|0.7053278763824431|2.7030695075184124|-0.4357489288277524|1|0|False|1|1
47976|2-(4-aminophenyl)-1-benzofuran-5-carboximidamide|N=C(N)c1ccc2oc(-c3ccc(N)cc3)cc2c1|19|251.289|2.966070000000001|89.03|3|3|0.0|2|3|3|19|0|0.3713691884163767|0.5203648689987949|2.1367771486527225|0.1252727515453894|1|0|False|1|1
47978|2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-5-carboximidamide|N=C(N)c1ccc2oc(CCc3cc4cc(C(=N)N)ccc4o3)cc2c1|26|346.39000000000004|3.5323400000000014|126.02|4|4|0.1|5|4|4|26|0|0.325529269232967|0.4984526352875559|2.701090196324367|0.1554214962108039|0|0|False|1|1
47979|2,3-dimethoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide|C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC|26|383.4700000000002|0.7314000000000015|110.96|6|2|0.4705882352941176|8|2|1|26|2|0.6404695987510074|0.4994998636794647|2.905160946081826|-1.205585640078235|1|0|False|1|1
47980|(3,5,6-trichloropyridin-2-yl)sulfanylphosphonic acid|O=P(O)(O)Sc1nc(Cl)c(Cl)cc1Cl|14|294.48300000000006|3.2266000000000004|70.42|3|2|0.0|2|1|1|14|0|0.6471042035287284|0.3900885726391102|3.241942124153677|-0.5960762763954285|1|0|False|1|1
47982|N-[2-[(2-benzylidenecycloheptylidene)amino]oxyethyl]-N-propan-2-ylpropan-2-amine|CC(C)N(CCON=C1CCCCCC1=Cc1ccccc1)C(C)C|25|342.527|5.525500000000005|24.83|3|0|0.5909090909090909|7|2|1|25|0|0.3698324947598091|0.3167927588843756|2.663075721550424|-0.5831527504950441|0|0|False|1|1
47984|2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-fluoren-2-yl]ethanone|CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1-2|29|392.5430000000002|4.306800000000004|40.620000000000005|4|0|0.44|10|3|2|29|0|0.4822984213236383|0.4692514259547211|2.4995879984443032|-0.4793836960317138|1|0|False|1|1
48005|acridin-9-yl-[2-[4-(quinolin-4-ylazaniumyl)butoxy]phenyl]azanium;dichloride|c1ccc(OCCCC[NH2+]c2ccnc3ccccc23)c([NH2+]c2c3ccccc3nc3ccccc23)c1|37|486.61900000000026|5.516900000000004|68.23|3|2|0.125|9|6|6|37|0|0.1607060198667504|0.4070655512247957|3.501140395763148|-0.2709129619111702|0|1|True|1|1
48006|N-[2-[4-(quinolin-4-ylamino)butoxy]phenyl]acridin-9-amine|c1ccc(OCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1|37|484.6030000000002|7.950900000000006|59.07|5|2|0.125|9|6|6|37|0|0.1610421633591574|0.46580759533377|2.2986156556384074|-0.747977671865873|0|1|True|1|1
48007|acridin-9-yl-[2-[5-(quinolin-4-ylazaniumyl)pentoxy]phenyl]azanium;dichloride|c1ccc(OCCCCC[NH2+]c2ccnc3ccccc23)c([NH2+]c2c3ccccc3nc3ccccc23)c1|38|500.6460000000002|5.9070000000000045|68.23|3|2|0.1515151515151515|10|6|6|38|0|0.1396489679429413|0.3629709210777128|3.5010663312592927|-0.2357201290840342|0|1|True|1|1
48008|N-[2-[5-(quinolin-4-ylamino)pentoxy]phenyl]acridin-9-amine|c1ccc(OCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1|38|498.6300000000002|8.341000000000005|59.07|5|2|0.1515151515151515|10|6|6|38|0|0.146802896130084|0.4120112802188185|2.330186979032572|-0.7002305045662446|0|1|True|1|1
48009|acridin-9-yl-[2-[6-(quinolin-4-ylazaniumyl)hexoxy]phenyl]azanium;dichloride|c1ccc(OCCCCCC[NH2+]c2ccnc3ccccc23)c([NH2+]c2c3ccccc3nc3ccccc23)c1|39|514.6730000000002|6.297100000000005|68.23|3|2|0.1764705882352941|11|6|6|39|0|0.1211665123833696|0.3503779501319331|3.5028425334018127|-0.2296760232100846|0|1|True|1|1
48010|N-[2-[6-(quinolin-4-ylamino)hexoxy]phenyl]acridin-9-amine|c1ccc(OCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1|39|512.6570000000003|8.731100000000001|59.07|5|2|0.1764705882352941|11|6|6|39|0|0.1342310079438712|0.3946575820277178|2.3619857286680865|-0.6822758762440332|0|1|True|1|1
48011|acridin-9-yl-[2-[7-(quinolin-4-ylazaniumyl)heptoxy]phenyl]azanium;dichloride|c1ccc(OCCCCCCC[NH2+]c2ccnc3ccccc23)c([NH2+]c2c3ccccc3nc3ccccc23)c1|40|528.7000000000002|6.687200000000006|68.23|3|2|0.2|12|6|6|40|0|0.1056688032472678|0.3463798569939995|3.506339459157912|-0.2239341226298325|0|1|True|1|1
48012|N-[2-[7-(quinolin-4-ylamino)heptoxy]phenyl]acridin-9-amine|c1ccc(OCCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1|40|526.6840000000002|9.1212|59.07|5|2|0.2|12|6|6|40|0|0.122970983563023|0.3876216287111787|2.3940040745425275|-0.6652189793379324|0|1|True|1|1
48013|acridin-9-yl-[2-[8-(quinolin-4-ylazaniumyl)octoxy]phenyl]azanium;dichloride|c1ccc(OCCCCCCCC[NH2+]c2ccnc3ccccc23)c([NH2+]c2c3ccccc3nc3ccccc23)c1|41|542.7270000000002|7.077300000000006|68.23|3|2|0.2222222222222222|13|6|6|41|0|0.0931078536982913|0.3426680695014332|3.511439976994321|-0.2184723147608122|0|1|True|1|1
48014|N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine|c1ccc(OCCCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1|41|540.7110000000002|9.5113|59.07|5|2|0.2222222222222222|13|6|6|41|0|0.1128122996255418|0.3817582011989296|2.426234723711019|-0.6489941261833487|0|1|True|1|1
48015|acridin-9-yl-[4-[4-(quinolin-4-ylazaniumyl)butylsulfonylamino]phenyl]azanium;dibromide|O=S(=O)(CCCC[NH2+]c1ccnc2ccccc12)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|40|549.7000000000003|4.879800000000003|105.17|4|3|0.125|10|6|6|40|0|0.1286808085873024|0.365938585143117|3.6473634748032833|-0.6802238911435199|0|1|True|1|1
48016|N-[4-(acridin-9-ylamino)phenyl]-4-(quinolin-4-ylamino)butane-1-sulfonamide|O=S(=O)(CCCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|40|547.6840000000002|7.313800000000006|96.01|6|3|0.125|10|6|6|40|0|0.1228931086459437|0.3552267604784283|2.4777284030953304|-1.0040731821501203|0|1|True|1|1
48017|acridin-9-yl-[4-[6-(quinolin-4-ylazaniumyl)hexylsulfonylamino]phenyl]azanium;dibromide|O=S(=O)(CCCCCC[NH2+]c1ccnc2ccccc12)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|42|577.7540000000002|5.660000000000004|105.17|4|3|0.1764705882352941|12|6|6|42|0|0.0991661435408283|0.3466954457144666|3.6513622887465154|-0.6224414514338285|0|1|True|1|1
48018|N-[4-(acridin-9-ylamino)phenyl]-6-(quinolin-4-ylamino)hexane-1-sulfonamide|O=S(=O)(CCCCCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|42|575.7380000000002|8.094000000000007|96.01|6|3|0.1764705882352941|12|6|6|42|0|0.1008038315956367|0.3315441114275805|2.5383224624437872|-0.930869347630591|0|1|True|1|1
48026|2-chloro-1,1-dioxo-N-(2-piperidin-1-ylethyl)-1-benzothiophen-3-amine|O=S1(=O)C(Cl)=C(NCCN2CCCCC2)c2ccccc21|21|326.849|2.414300000000001|49.41|4|1|0.4666666666666667|4|3|1|21|0|0.922855558900107|0.4910083000861844|2.5687128512014006|-1.428854975011434|1|0|False|1|1
48032|4-N-(2-chloro-6-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine|CCN(CC)CCCC(C)Nc1c2ccc(OC)cc2nc2ccc(Cl)cc12|28|399.96600000000007|5.972400000000006|37.39|4|1|0.4347826086956521|9|3|3|28|2|0.4493831432285027|0.676168544526056|2.788329505552809|-0.9988028009404324|0|0|True|1|1
48033|4-methoxy-N-[2-(1-piperidin-1-ylpropan-2-yl)phenyl]benzamide|COc1ccc(C(=O)Nc2ccccc2C(C)CN2CCCCC2)cc1|26|352.47800000000024|4.536900000000004|41.57|3|1|0.4090909090909091|6|3|2|26|2|0.8299141015073058|0.6123655930009053|2.3162580988445587|-1.1816790661477616|1|0|False|1|1
48034|11,12-dihydrobenzo[e]pyrene|C1=Cc2c(c3cccc4ccc5cccc2c5c43)CC1|20|254.332|5.543400000000003|0.0|0|0|0.1|0|5|4|20|0|0.3611449414812137|0.2346278124122865|2.4488988723145138|0.73906051645093|0|0|False|1|1
48035|(9R,10R)-9,10-dihydrobenzo[e]pyrene-9,10-diol|OC1C=Cc2c(c3cccc4ccc5cccc2c5c43)C1O|22|286.33000000000004|4.005100000000003|40.46|2|2|0.1|0|5|4|22|4|0.4795480247802584|0.3470765394489752|3.3153874021832115|1.200461764334118|1|0|False|1|1
48037|2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol|CC(NCC=C(c1ccsc1)c1ccsc1)C(O)c1ccccc1|24|355.528|4.953000000000006|32.26|4|2|0.2|7|3|3|24|4|0.6281575592878834|0.7432110492490693|3.4630532226128468|-0.5767015504590333|1|0|False|1|1
48039|1,4,6,7-tetrachlorodibenzofuran|Clc1ccc2c(oc3c(Cl)ccc(Cl)c32)c1Cl|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.518934339614697|-0.0960972222707587|0|0|False|1|1
48040|4-methoxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide;hydrochloride|COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1|26|352.4780000000001|4.364400000000003|41.57|3|1|0.4090909090909091|6|3|2|26|2|0.8395106422145702|0.6122619581154294|2.3733984065368645|-0.8434501980335694|1|0|False|1|1
48041|4-methoxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide|COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1|26|352.4780000000001|4.364400000000003|41.57|3|1|0.4090909090909091|6|3|2|26|2|0.8395106422145702|0.6122619581154294|2.3733984065368645|-0.8434501980335694|1|0|False|1|1
48052|trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium;iodide|C[N+](C)(C)CCN1c2ccccc2Sc2cccnc21|20|286.42400000000004|3.390500000000002|16.130000000000003|3|0|0.3125|3|3|2|20|0|0.8046705018274494|0.353056452810348|2.673331180006823|-0.8438437939199949|1|0|False|1|1
48053|trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium|C[N+](C)(C)CCN1c2ccccc2Sc2cccnc21|20|286.42400000000004|3.390500000000002|16.130000000000003|3|0|0.3125|3|3|2|20|0|0.8046705018274494|0.353056452810348|2.673331180006823|-0.8438437939199949|1|0|False|1|1
48055|benzenesulfonate;trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium|CC(C[N+](C)(C)C)N1c2ccccc2Sc2cccnc21|21|300.451|3.779000000000004|16.130000000000003|3|0|0.3529411764705882|3|3|2|21|2|0.8026139441757334|0.3590017886281764|3.33732661312467|-0.8318284116699713|1|0|False|1|1
48056|trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium|CC(C[N+](C)(C)C)N1c2ccccc2Sc2cccnc21|21|300.451|3.779000000000004|16.130000000000003|3|0|0.3529411764705882|3|3|2|21|2|0.8026139441757334|0.3590017886281764|3.33732661312467|-0.8318284116699713|1|0|False|1|1
48057|trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium;bromide|CC(C[N+](C)(C)C)N1c2ccccc2Sc2cccnc21|21|300.451|3.779000000000004|16.130000000000003|3|0|0.3529411764705882|3|3|2|21|2|0.8026139441757334|0.3590017886281764|3.33732661312467|-0.8318284116699713|1|0|False|1|1
48060|trimethyl(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium|C[N+](C)(C)CCCN1c2ccccc2Sc2cccnc21|21|300.4510000000001|3.7806000000000033|16.130000000000003|3|0|0.3529411764705882|4|3|2|21|0|0.7994677156665123|0.3784537212804661|2.6210420819706304|-0.8013819680835668|1|0|False|1|1
48061|4-methylbenzenesulfonate;trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium|CC(C[N+](C)(C)C)N1c2ccccc2Sc2cccnc21|21|300.451|3.779000000000004|16.130000000000003|3|0|0.3529411764705882|3|3|2|21|2|0.8026139441757334|0.3590017886281764|3.33732661312467|-0.8318284116699713|1|0|False|1|1
48062|4-methylbenzenesulfonate;trimethyl(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium|C[N+](C)(C)CCCN1c2ccccc2Sc2cccnc21|21|300.4510000000001|3.7806000000000033|16.130000000000003|3|0|0.3529411764705882|4|3|2|21|0|0.7994677156665123|0.3784537212804661|2.6210420819706304|-0.8013819680835668|1|0|False|1|1
48087|N-(2-phenoxyethyl)-N-(2-phenylethyl)acetamide|CC(=O)N(CCOc1ccccc1)CCc1ccccc1|21|283.371|3.156600000000002|29.540000000000003|2|0|0.2777777777777778|7|2|2|21|0|0.780925126867185|0.3560765061324281|1.7090410983640716|-0.9251980851427236|1|0|False|1|1
48095|2-cyclohexyl-N-(2-morpholin-4-ium-4-ylethyl)-2-phenylacetamide;chloride|O=C(NCC[NH+]1CCOCC1)C(c1ccccc1)C1CCCCC1|24|331.48000000000025|1.3818000000000006|42.77|2|2|0.65|6|3|1|24|2|0.8270311545077212|0.3440260220042156|3.814486254107644|-0.6034628284630624|1|0|False|1|1
48096|2-cyclohexyl-N-(2-morpholin-4-ylethyl)-2-phenylacetamide|O=C(NCCN1CCOCC1)C(c1ccccc1)C1CCCCC1|24|330.4720000000002|2.7989000000000006|41.57000000000001|3|1|0.65|6|3|1|24|2|0.8719367508271312|0.4214487379111031|2.562507272525845|-1.304753274776813|1|0|False|1|1
48097|N-(6-morpholin-4-yl-4,4-diphenylhexan-3-ylidene)acetamide|CCC(=NC(C)=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1|28|378.516|4.092500000000004|41.900000000000006|3|0|0.4166666666666667|7|3|2|28|0|0.6815783331724922|0.5248403929393405|2.628891305346425|-0.6855265775986712|1|0|False|1|1
48098|N-(4,4-diphenyl-6-piperidin-1-ylhexan-3-ylidene)acetamide;hydrochloride|CCC(=NC(C)=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1|28|376.544|5.246200000000005|32.67|2|0|0.44|7|3|2|28|0|0.6186358277945573|0.4014898770667452|2.5729135275686463|-0.5185235363245677|0|0|False|1|1
48099|N-(4,4-diphenyl-6-piperidin-1-ylhexan-3-ylidene)acetamide|CCC(=NC(C)=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1|28|376.544|5.246200000000005|32.67|2|0|0.44|7|3|2|28|0|0.6186358277945573|0.4014898770667452|2.5729135275686463|-0.5185235363245677|0|0|False|1|1
48100|N-(2-ethoxyethyl)-N-(2-phenylethyl)acetamide|CCOCCN(CCc1ccccc1)C(C)=O|17|235.32700000000003|2.1141|29.54|2|0|0.5|7|1|1|17|0|0.6774328134733717|0.2368022824448671|1.879635812609786|-1.059098088552482|1|0|False|1|1
48101|N-ethyl-N-(3-phenoxypropyl)acetamide|CCN(CCCOc1ccccc1)C(C)=O|16|221.3|2.3239|29.54|2|0|0.4615384615384615|6|1|1|16|0|0.6898919801056363|0.2345149539956082|1.739357706117563|-1.1905846727400495|1|0|False|1|1
48113|9,10-dihydroanthracene-9-carboxamide|NC(=O)C1c2ccccc2Cc2ccccc21|17|223.275|2.208|43.09|1|1|0.1333333333333333|1|3|2|17|0|0.7909697506173214|0.2868805784112754|2.142149470380589|-0.009777568386847|1|0|False|1|1
48114|10,10-dimethyl-9H-anthracene-9-carboxamide|CC1(C)c2ccccc2C(C(N)=O)c2ccccc21|19|251.329|2.943100000000001|43.09|1|1|0.2352941176470588|1|3|2|19|0|0.8316232749698635|0.2979011289353815|2.3983412512168254|0.2281550486930894|1|0|False|1|1
48115|dibutyl-[2-(9,10-dihydroanthracene-9-carbonyloxy)ethyl]azanium;chloride|CCCC[NH+](CCCC)CCOC(=O)C1c2ccccc2Cc2ccccc21|28|380.5520000000001|3.751000000000002|30.74|2|1|0.48|10|3|2|28|0|0.6365536776001951|0.3627521431382874|3.3655101087652275|-0.0391455813604428|1|0|False|1|1
48117|3-(9,10-dihydroanthracene-9-carbonyloxy)propyl-diethylazanium;chloride|CC[NH+](CC)CCCOC(=O)C1c2ccccc2Cc2ccccc21|25|338.4710000000001|2.580700000000001|30.74|2|1|0.4090909090909091|7|3|2|25|0|0.6213127678304684|0.4517380761995902|3.265099313099719|-0.055918908183896|1|0|False|1|1
48119|diethyl-[2-(9-methyl-10H-anthracene-9-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C1(C)c2ccccc2Cc2ccccc21|25|338.4710000000001|2.364700000000001|30.74|2|1|0.4090909090909091|6|3|2|25|0|0.8199645984205056|0.4515423469258579|3.478998365104053|0.32865601388338|1|0|False|1|1
48121|diethyl-[2-(10-methyl-9,10-dihydroanthracene-9-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C1c2ccccc2C(C)c2ccccc21|25|338.4710000000001|2.7516000000000016|30.74|2|1|0.4090909090909091|6|3|2|25|0|0.8212557852057548|0.4534568673589391|3.443396198256816|-0.0468760914379399|1|0|False|1|1
48126|11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-2-carbonitrile|CN(C)CCCN1c2ccccc2CCc2ccc(C#N)cc21|23|305.425|3.746680000000003|30.27|3|0|0.35|4|3|2|23|0|0.8616273574857513|0.4370745242439954|2.2331782345122946|-1.2095615743456047|1|0|False|1|1
48127|4-phenyl-2-(pyrrolidin-1-ylmethyl)phenol|Oc1ccc(-c2ccccc2)cc1CN1CCCC1|19|253.345|3.655000000000002|23.47|2|1|0.2941176470588235|3|3|2|19|0|0.9020969451326482|0.3596003562326398|1.6841442731948462|-0.5877234593145578|1|0|True|1|1
48128|4-phenyl-2-(piperidin-1-ylmethyl)phenol|Oc1ccc(-c2ccccc2)cc1CN1CCCCC1|20|267.372|4.045100000000002|23.47|2|1|0.3333333333333333|3|3|2|20|0|0.9067036005931802|0.365546655517935|1.7073288332010854|-0.5757337603987799|1|0|True|1|1
48129|2-(diethylaminomethyl)-4-phenylphenol|CCN(CC)Cc1cc(-c2ccccc2)ccc1O|19|255.361|3.901000000000004|23.47|2|1|0.2941176470588235|5|2|2|19|0|0.875506896054136|0.3896604450194856|1.8074617640373385|-0.4893286106810157|1|0|True|1|1
48133|2-chrysen-6-yloxirane|c1ccc2c(c1)ccc1c3ccccc3c(C3CO3)cc21|21|270.331|5.217500000000004|12.53|1|0|0.1|1|5|4|21|2|0.3411566068688212|0.188312690117692|2.485875475470636|0.2136055815011238|0|0|False|1|1
48134|2-(10-methylanthracen-9-yl)oxirane|Cc1c2ccccc2c(C2CO2)c2ccccc12|18|234.298|4.372720000000003|12.53|1|0|0.1764705882352941|1|4|3|18|2|0.4495938386968385|0.204397822489689|2.5506912779763624|0.3089543745414611|1|0|False|1|1
48135|2-chloroethyl-bis(2-phenylethyl)azanium;chloride|ClCC[NH+](CCc1ccccc1)CCc1ccccc1|20|288.842|2.5955000000000004|4.44|0|1|0.3333333333333333|8|2|2|20|0|0.7123987765494185|0.3757354949179642|3.002411232158062|-0.12051092168452|1|0|False|1|1
48136|N-(2-chloroethyl)-2-phenyl-N-(2-phenylethyl)ethanamine|ClCCN(CCc1ccccc1)CCc1ccccc1|20|287.834|4.012600000000004|3.24|1|0|0.3333333333333333|8|2|2|20|0|0.6631675015560867|0.3525199715221036|1.7801502152089077|-0.50213010638037|1|0|False|1|1
48137|2-chloroethyl-bis(3-phenylpropyl)azanium;chloride|ClCC[NH+](CCCc1ccccc1)CCCc1ccccc1|22|316.896|3.375700000000002|4.44|0|1|0.4|10|2|2|22|0|0.6409965208527135|0.3091374369337915|2.9669775583701874|-0.0913488076335636|1|0|False|1|1
48138|N-(2-chloroethyl)-3-phenyl-N-(3-phenylpropyl)propan-1-amine|ClCCN(CCCc1ccccc1)CCCc1ccccc1|22|315.888|4.792800000000004|3.24|1|0|0.4|10|2|2|22|0|0.5695951257810674|0.2885510600952328|1.8465276175417864|-0.4899251241717|1|0|False|1|1
48141|N,3,7,11-tetramethyl-N-(3-phenylprop-2-ynyl)dodeca-2,6,10-trien-1-amine|CC(C)=CCCC(C)=CCCC(C)=CCN(C)CC#Cc1ccccc1|26|349.562|6.389100000000007|3.24|1|0|0.44|9|1|1|26|0|0.3686902316446658|0.2354083066343005|2.9221833356175058|0.5992427526583503|0|0|False|1|1
48143|N'-[2-(diethylamino)ethyl]-4-methoxybenzenecarboximidamide|CCN(CC)CCN=C(N)c1ccc(OC)cc1|18|249.358|1.7422999999999995|50.85|3|1|0.5|7|1|1|18|0|0.591348262570875|0.4004572992946065|2.143690195222684|-0.8883503280595777|1|0|False|1|1
48145|N'-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzenecarboximidamide|CC(C)Oc1ccc(C(N)=NCCN(C)C)cc1|18|249.35799999999995|1.7407|50.85|3|1|0.5|6|1|1|18|0|0.6169417326952067|0.4012787247506242|2.2234003553482733|-0.9826352053544942|1|0|False|1|1
48147|1-(4-chlorophenyl)-N-(2-morpholin-4-ylpropoxy)methanimine|CC(CON=Cc1ccc(Cl)cc1)N1CCOCC1|19|282.771|2.4112|34.06|4|0|0.5|5|2|1|19|2|0.6143188745596577|0.3662413572188032|2.8378420843739445|-1.6595664525321248|1|0|False|1|1
48165|5-pentyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O|20|274.32000000000005|1.8707|75.27000000000001|3|2|0.4|5|2|1|20|0|0.6354940960451617|0.4406704147507169|2.3984965646222065|0.157063852847565|1|0|False|1|1
48167|5-(2-phenoxyethyl)-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(CCOc2ccccc2)(CCc2ccccc2)C(=O)N1|26|352.39000000000004|2.4407|84.5|4|2|0.25|7|3|2|26|0|0.7497983993176892|0.7919290152339535|2.333769797155968|-0.2152064161910923|1|0|False|1|1
48169|5-(3-phenoxypropyl)-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(CCCOc2ccccc2)(CCc2ccccc2)C(=O)N1|27|366.4170000000001|2.830800000000001|84.5|4|2|0.2857142857142857|8|3|2|27|0|0.5557410007884093|0.7784390126633802|2.3172987429031107|-0.2327866680619036|1|0|False|1|1
48171|5-(2-phenylethyl)-5-propyl-1,3-diazinane-2,4,6-trione|CCCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O|20|274.32000000000005|1.7716999999999996|75.27000000000001|3|2|0.4|5|2|1|20|0|0.803469357874775|0.4399291111500023|2.4025440920947343|0.0120674768487899|1|0|False|1|1
48176|[2-[4-[4-[2-[dimethyl(pentyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethyl-pentylazanium;dibromide|CCCCC[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCCCC)cc2)cc1|34|466.7100000000004|6.025000000000007|34.14|2|0|0.5333333333333333|13|2|2|34|0|0.2669498829787038|0.3144370652237965|2.9641326317527312|0.0137562278360058|0|0|False|1|1
48177|[2-[4-[4-[2-[dimethyl(pentyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethyl-pentylazanium|CCCCC[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCCCC)cc2)cc1|34|466.7100000000004|6.025000000000007|34.14|2|0|0.5333333333333333|13|2|2|34|0|0.2669498829787038|0.3144370652237965|2.9641326317527312|0.0137562278360058|0|0|False|1|1
48180|1-benzyl-2-(2,2-diphenyl-1,3-dioxolan-4-yl)-1-hydroxypiperidin-1-ium;chloride|O[N+]1(Cc2ccccc2)CCCCC1C1COC(c2ccccc2)(c2ccccc2)O1|31|416.541|5.261800000000005|38.69|3|1|0.3333333333333333|5|5|3|31|6|0.5766659179814125|0.6879181367424162|3.835008005976232|0.5287614943891354|0|1|False|1|1
48181|1-benzyl-2-(2,2-diphenyl-1,3-dioxolan-4-yl)-1-hydroxypiperidin-1-ium|O[N+]1(Cc2ccccc2)CCCCC1C1COC(c2ccccc2)(c2ccccc2)O1|31|416.541|5.261800000000005|38.69|3|1|0.3333333333333333|5|5|3|31|6|0.5766659179814125|0.6879181367424162|3.835008005976232|0.5287614943891354|0|1|False|1|1
48182|[3-(1,3-benzodioxol-5-yl)-4-ethoxy-4-oxobutyl]azanium;chloride|CCOC(=O)C(CC[NH3+])c1ccc2c(c1)OCO2|18|252.29|0.6940000000000004|72.4|4|1|0.4615384615384615|5|2|1|18|2|0.7826596632216657|0.4809421365647122|3.283879582884124|0.0483306374145777|1|0|False|1|1
48184|[3-(1,3-benzodioxol-5-yl)-3-carboxypropyl]azanium;chloride|[NH3+]CCC(C(=O)O)c1ccc2c(c1)OCO2|16|224.236|0.2154999999999997|83.4|3|2|0.3636363636363636|4|2|1|16|2|0.7656806576447504|0.3924759273417963|3.338190007806152|0.322249691960625|1|0|False|1|1
48185|4-amino-2-(1,3-benzodioxol-5-yl)butanoic acid|NCCC(C(=O)O)c1ccc2c(c1)OCO2|16|223.22799999999995|0.9322999999999996|81.78000000000002|4|2|0.3636363636363636|4|2|1|16|2|0.7931441426848488|0.4634553361243647|2.6713992385753844|0.5806523799459689|1|0|False|1|1
48188|(4-ethoxy-4-oxo-3-phenylbutyl)azanium;chloride|CCOC(=O)C(CC[NH3+])c1ccccc1|15|208.281|0.9653|53.94|2|1|0.4166666666666667|5|1|1|15|2|0.7328416952266239|0.3104918524886768|3.040846079833166|-0.28500401461308|1|0|False|1|1
48211|[3-(4-chlorophenyl)-4-ethoxy-4-oxobutyl]azanium;chloride|CCOC(=O)C(CC[NH3+])c1ccc(Cl)cc1|16|242.726|1.6187|53.94|2|1|0.4166666666666667|5|1|1|16|2|0.7981421888283252|0.3259862749281378|3.099610986827132|-0.5943642281075749|1|0|False|1|1
48213|[3-carboxy-3-(4-chlorophenyl)propyl]azanium;chloride|[NH3+]CCC(C(=O)O)c1ccc(Cl)cc1|14|214.672|1.1402000000000003|64.94|1|2|0.3|4|1|1|14|2|0.789645709272021|0.267682050346477|3.154916854992064|-0.3731274322723999|1|0|False|1|1
48214|4-amino-2-(4-chlorophenyl)butanoic acid|NCCC(C(=O)O)c1ccc(Cl)cc1|14|213.664|1.857|63.32000000000001|2|2|0.3|4|1|1|14|2|0.8026316327602355|0.3238110709591174|2.365296207218784|-0.0778100745748642|1|0|False|1|1
48215|[4-ethoxy-3-(4-methoxyphenyl)-4-oxobutyl]azanium;chloride|CCOC(=O)C(CC[NH3+])c1ccc(OC)cc1|17|238.307|0.9739000000000004|63.17|3|1|0.4615384615384615|6|1|1|17|2|0.7511775098437421|0.4082568447119739|3.008923498913761|-0.2549531446536|1|0|False|1|1
48217|4-morpholin-4-yl-2,2-diphenylbutan-1-ol|OCC(CCN1CCOCC1)(c1ccccc1)c1ccccc1|23|311.425|2.6873000000000005|32.7|3|1|0.4|6|3|2|23|0|0.8901516410001293|0.5486202298219214|2.24109361912768|-0.5869404946667001|1|0|False|1|1
48218|4-[ethyl(2-phenylethyl)amino]butan-1-ol|CCN(CCCCO)CCc1ccccc1|16|221.344|2.3235|23.47|2|1|0.5714285714285714|8|1|1|16|0|0.6810145575271151|0.2560183368726965|1.7846554987597043|-0.5700653428822688|1|0|False|1|1
48219|N-[4-[4-(dimethylamino)phenyl]butan-2-ylidene]hydroxylamine|CC(CCc1ccc(N(C)C)cc1)=NO|15|206.289|2.5353000000000003|35.83|3|1|0.4166666666666667|4|1|1|15|0|0.4666004511249143|0.3433573486913986|2.117877584094723|-0.5427832895910197|1|0|True|1|1
48222|2-[2-[2-(2-oxoazepan-3-ylidene)hydrazinyl]phenyl]acetic acid|O=C(O)Cc1ccccc1NN=C1CCCCNC1=O|20|275.308|1.3817|90.79|4|3|0.3571428571428571|4|2|1|20|0|0.7239836438349857|0.4438221459669066|2.5018939330432595|-0.3502957218799349|1|0|False|1|1
48223|3-(3-aminopropyl)-7-(carboxymethyl)-1H-indole-2-carboxylic acid|NCCCc1c(C(=O)O)[nH]c2c(CC(=O)O)cccc12|20|276.292|1.3844999999999994|116.41|3|4|0.2857142857142857|6|2|2|20|0|0.6357256687048144|0.4123896982812816|2.5004288023844445|0.2092247373819649|1|0|True|1|1
48224|3-(2-aminoethyl)-7-(carboxymethyl)-1H-indole-2-carboxylic acid|NCCc1c(C(=O)O)[nH]c2c(CC(=O)O)cccc12|19|262.265|0.9943999999999996|116.41|3|4|0.2307692307692307|5|2|2|19|0|0.6408929802165281|0.3994382539407178|2.505965807429844|0.1273318535681736|1|0|True|1|1
48228|3-butylchromen-2-one|CCCCc1cc2ccccc2oc1=O|15|202.253|3.135600000000002|30.21|2|0|0.3076923076923077|3|2|2|15|0|0.7155985270440552|0.302170872698135|1.9128386644210915|0.2731280672738599|1|0|False|1|1
48231|4-methoxy-6-methyl-7-(3-phenylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline|COc1c2c(cc3c1OCO3)CC(CCCc1ccccc1)N(C)C2|25|339.435|3.803300000000003|30.93|4|0|0.4285714285714285|5|4|2|25|2|0.8289219057222514|0.5414397079857307|3.0124605241666025|1.0117509416235482|1|0|False|1|1
48232|2-[amino-(4-ethoxyphenyl)methylidene]azaniumylethyl-dimethylazanium;dichloride|CCOc1ccc(C(N)=[NH+]CC[NH+](C)C)cc1|17|237.347|-1.984299999999996|53.66|1|3|0.4615384615384615|6|1|1|17|0|0.3965035541904019|0.2330908151912284|3.990017482004221|-0.4383572986037882|1|0|False|1|1
48233|N'-[2-(dimethylamino)ethyl]-4-ethoxybenzenecarboximidamide|CCOc1ccc(C(N)=NCCN(C)C)cc1|17|235.331|1.3521999999999998|50.85|3|1|0.4615384615384615|6|1|1|17|0|0.5979545586825896|0.392401852770138|2.1137399042628147|-1.0312793748932587|1|0|False|1|1
48236|2-(2-methoxy-2,2-diphenylacetyl)oxyethyl-dimethylazanium;chloride|COC(C(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1|23|314.40500000000003|1.264300000000001|39.97|3|1|0.3157894736842105|7|2|2|23|0|0.7824305943184037|0.5650928557040372|3.046483914985668|0.0059259755828434|1|0|False|1|1
48279|2-amino-3-[4-[bis(2-chloroethyl)amino]-3-methoxyphenyl]propanoic acid|COc1cc(CC(N)C(=O)O)ccc1N(CCCl)CCCl|21|335.2310000000001|1.9336|75.78999999999999|4|2|0.5|9|1|1|21|2|0.6746848361764429|0.4720187685353919|2.916009849246265|0.084864368939338|1|0|False|1|1
48283|2-(3-acetyl-2-methylindolizin-1-yl)propyl-hexyl-dimethylazanium;bromide|CCCCCC[N+](C)(C)CC(C)c1c(C)c(C(C)=O)n2ccccc12|25|343.535|5.210520000000006|21.48|2|0|0.5909090909090909|9|2|2|25|2|0.3477795456045679|0.3043726510709992|3.482241863657088|-0.25001005858162|0|0|False|1|1
48284|2-(3-acetyl-2-methylindolizin-1-yl)propyl-hexyl-dimethylazanium|CCCCCC[N+](C)(C)CC(C)c1c(C)c(C(C)=O)n2ccccc12|25|343.535|5.210520000000006|21.48|2|0|0.5909090909090909|9|2|2|25|2|0.3477795456045679|0.3043726510709992|3.482241863657088|-0.25001005858162|0|0|False|1|1
48285|2-(3-acetyl-2-methylindolizin-1-yl)propyl-dimethyl-pentylazanium;bromide|CCCCC[N+](C)(C)CC(C)c1c(C)c(C(C)=O)n2ccccc12|24|329.508|4.820420000000005|21.48|2|0|0.5714285714285714|8|2|2|24|2|0.3863713623910668|0.3378247173194655|3.5068336263886675|-0.3048610895858542|1|0|False|1|1
48286|2-(3-acetyl-2-methylindolizin-1-yl)propyl-dimethyl-pentylazanium|CCCCC[N+](C)(C)CC(C)c1c(C)c(C(C)=O)n2ccccc12|24|329.508|4.820420000000005|21.48|2|0|0.5714285714285714|8|2|2|24|2|0.3863713623910668|0.3378247173194655|3.5068336263886675|-0.3048610895858542|1|0|False|1|1
48287|2-(3-acetyl-2-methylindolizin-1-yl)propyl-dimethyl-prop-2-enylazanium;bromide|C=CC[N+](C)(C)CC(C)c1c(C)c(C(C)=O)n2ccccc12|22|299.438|3.816220000000003|21.48|2|0|0.4210526315789473|6|2|2|22|2|0.4512953290634594|0.3388957144115085|3.825877275563743|-0.4413719461607227|1|0|False|1|1
48288|2-(3-acetyl-2-methylindolizin-1-yl)propyl-dimethyl-prop-2-enylazanium|C=CC[N+](C)(C)CC(C)c1c(C)c(C(C)=O)n2ccccc12|22|299.438|3.816220000000003|21.48|2|0|0.4210526315789473|6|2|2|22|2|0.4512953290634594|0.3388957144115085|3.825877275563743|-0.4413719461607227|1|0|False|1|1
48290|benzyl-(2-chloroethyl)-ethyl-methylazanium|CC[N+](C)(CCCl)Cc1ccccc1|14|212.74400000000003|2.891900000000001|0.0|0|0|0.5|5|1|1|14|2|0.520311753490802|0.2120104242103671|3.013120934718005|0.1296482203876999|1|0|False|1|1
48291|2-(3-acetyl-2-methylindolizin-1-yl)propyl-benzyl-dimethylazanium;chloride|CC(=O)c1c(C)c(C(C)C[N+](C)(C)Cc2ccccc2)c2ccccn12|26|349.498|4.830420000000005|21.48|2|0|0.3478260869565217|6|3|3|26|2|0.4612313030729636|0.3924375723595172|3.3656537142291736|-0.4645280860325961|1|0|False|1|1
48292|2-(3-acetyl-2-methylindolizin-1-yl)propyl-benzyl-dimethylazanium|CC(=O)c1c(C)c(C(C)C[N+](C)(C)Cc2ccccc2)c2ccccn12|26|349.498|4.830420000000005|21.48|2|0|0.3478260869565217|6|3|3|26|2|0.4612313030729636|0.3924375723595172|3.3656537142291736|-0.4645280860325961|1|0|False|1|1
48293|benzyl-[[2-(dimethylcarbamoyloxy)naphthalen-1-yl]methyl]-dimethylazanium;bromide|CN(C)C(=O)Oc1ccc2ccccc2c1C[N+](C)(C)Cc1ccccc1|27|363.4810000000001|4.6768000000000045|29.540000000000003|2|0|0.2608695652173913|5|3|3|27|0|0.6162872198123224|0.4234960427979163|2.473679605562717|-0.2532324566132147|1|0|False|1|1
48294|benzyl-[[2-(dimethylcarbamoyloxy)naphthalen-1-yl]methyl]-dimethylazanium|CN(C)C(=O)Oc1ccc2ccccc2c1C[N+](C)(C)Cc1ccccc1|27|363.4810000000001|4.6768000000000045|29.540000000000003|2|0|0.2608695652173913|5|3|3|27|0|0.6162872198123224|0.4234960427979163|2.473679605562717|-0.2532324566132147|1|0|False|1|1
48297|2-(3-acetyl-2-methylindolizin-1-yl)propyl-butyl-dimethylazanium;iodide|CCCC[N+](C)(C)CC(C)c1c(C)c(C(C)=O)n2ccccc12|23|315.481|4.430320000000004|21.48|2|0|0.55|7|2|2|23|2|0.546905700017634|0.3443854388604509|3.552191727267884|-0.3842584433408043|1|0|False|1|1
48298|2-(3-acetyl-2-methylindolizin-1-yl)propyl-butyl-dimethylazanium|CCCC[N+](C)(C)CC(C)c1c(C)c(C(C)=O)n2ccccc12|23|315.481|4.430320000000004|21.48|2|0|0.55|7|2|2|23|2|0.546905700017634|0.3443854388604509|3.552191727267884|-0.3842584433408043|1|0|False|1|1
48299|[5-tert-butyl-2-(dimethylcarbamoyloxy)phenyl]methyl-trimethylazanium;bromide|CN(C)C(=O)Oc1ccc(C(C)(C)C)cc1C[N+](C)(C)C|21|293.431|3.250700000000002|29.540000000000003|2|0|0.5882352941176471|3|1|1|21|0|0.8006768007905879|0.2345745506085789|2.639128235816784|-0.4652816969474714|1|0|False|1|1
48300|[5-tert-butyl-2-(dimethylcarbamoyloxy)phenyl]methyl-trimethylazanium|CN(C)C(=O)Oc1ccc(C(C)(C)C)cc1C[N+](C)(C)C|21|293.431|3.250700000000002|29.540000000000003|2|0|0.5882352941176471|3|1|1|21|0|0.8006768007905879|0.2345745506085789|2.639128235816784|-0.4652816969474714|1|0|False|1|1
48305|2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl-[(4-chlorophenyl)methyl]-dimethylazanium;chloride|Cc1cc(OCCOCC[N+](C)(C)Cc2ccc(Cl)cc2)cc(C)c1Cl|26|397.3660000000001|5.282240000000006|18.46|2|0|0.4285714285714285|9|2|2|26|0|0.4233281428492594|0.3080083980153077|2.4891641048482764|-0.6144168841842654|0|0|False|1|1
48306|2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl-[(4-chlorophenyl)methyl]-dimethylazanium|Cc1cc(OCCOCC[N+](C)(C)Cc2ccc(Cl)cc2)cc(C)c1Cl|26|397.3660000000001|5.282240000000006|18.46|2|0|0.4285714285714285|9|2|2|26|0|0.4233281428492594|0.3080083980153077|2.4891641048482764|-0.6144168841842654|0|0|False|1|1
48309|2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethoxy]ethyl-[(4-chlorophenyl)methyl]-dimethylazanium;chloride|Cc1cc(OCCOCC[N+](C)(C)Cc2ccc(Cl)cc2)c(C(C)C)cc1Cl|28|425.4200000000001|6.097220000000007|18.46|2|0|0.4782608695652174|10|2|2|28|0|0.338450282153782|0.2790379674800315|2.556987165042284|-0.6746303458284892|0|0|False|1|1
48310|2-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethoxy]ethyl-[(4-chlorophenyl)methyl]-dimethylazanium|Cc1cc(OCCOCC[N+](C)(C)Cc2ccc(Cl)cc2)c(C(C)C)cc1Cl|28|425.4200000000001|6.097220000000007|18.46|2|0|0.4782608695652174|10|2|2|28|0|0.338450282153782|0.2790379674800315|2.556987165042284|-0.6746303458284892|0|0|False|1|1
48317|dibenzyl-[[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl]-methylazanium;bromide|CN(C)C(=O)Oc1cccnc1C[N+](C)(Cc1ccccc1)Cc1ccccc1|29|390.50700000000006|4.489000000000004|42.43000000000001|3|0|0.25|7|3|3|29|0|0.5584239566306219|0.5845778854943754|2.644322938203338|-0.3610149707901|1|0|False|1|1
48318|dibenzyl-[[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl]-methylazanium|CN(C)C(=O)Oc1cccnc1C[N+](C)(Cc1ccccc1)Cc1ccccc1|29|390.50700000000006|4.489000000000004|42.43000000000001|3|0|0.25|7|3|3|29|0|0.5584239566306219|0.5845778854943754|2.644322938203338|-0.3610149707901|1|0|False|1|1
48319|dibutyl-[[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl]-methylazanium;bromide|CCCC[N+](C)(CCCC)Cc1ncccc1OC(=O)N(C)C|23|322.47300000000007|3.6888000000000014|42.43|3|0|0.6666666666666666|9|1|1|23|0|0.6512336360829418|0.3039464921991516|2.8984562564903182|-0.3464962743004739|1|0|False|1|1
48320|dibutyl-[[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl]-methylazanium|CCCC[N+](C)(CCCC)Cc1ncccc1OC(=O)N(C)C|23|322.47300000000007|3.6888000000000014|42.43|3|0|0.6666666666666666|9|1|1|23|0|0.6512336360829418|0.3039464921991516|2.8984562564903182|-0.3464962743004739|1|0|False|1|1
48321|2-(3-acetyl-2-methylindolizin-1-yl)propyl-[(2,4-dichlorophenyl)methyl]-dimethylazanium;chloride|CC(=O)c1c(C)c(C(C)C[N+](C)(C)Cc2ccc(Cl)cc2Cl)c2ccccn12|28|418.388|6.137220000000006|21.48|2|0|0.3478260869565217|6|3|3|28|2|0.3482312986837384|0.4120187561672336|3.530443409104288|-0.8398592756538216|0|0|False|1|1
48322|2-(3-acetyl-2-methylindolizin-1-yl)propyl-[(2,4-dichlorophenyl)methyl]-dimethylazanium|CC(=O)c1c(C)c(C(C)C[N+](C)(C)Cc2ccc(Cl)cc2Cl)c2ccccn12|28|418.388|6.137220000000006|21.48|2|0|0.3478260869565217|6|3|3|28|2|0.3482312986837384|0.4120187561672336|3.530443409104288|-0.8398592756538216|0|0|False|1|1
48324|diethyl-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-2,2-dimethylpropyl]-methylazanium|CC[N+](C)(CC)CC(C)(C)COC(=O)C(O)(c1ccccc1)c1ccccc1|28|384.54|3.9783000000000026|46.53|3|1|0.4583333333333333|9|2|2|28|0|0.5254357311673991|0.555183852000506|2.7569274247825426|-0.0370193079202499|1|0|False|1|1
48326|[3-(4-bromo-2-phenylpent-4-enoyl)oxy-2,2-dimethylpropyl]-diethyl-methylazanium|C=C(Br)CC(C(=O)OCC(C)(C)C[N+](C)(CC)CC)c1ccccc1|25|411.40400000000017|5.124700000000005|26.3|2|0|0.5714285714285714|10|1|1|25|2|0.3944383732860821|0.2124121010009628|3.576136626269365|0.077027531821496|0|0|False|1|1
48327|diethyl-methyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium;iodide|CC[N+](C)(CC)CCOC(=O)C1(c2ccccc2)CCCCC1|23|318.4810000000002|3.9181000000000026|26.3|2|0|0.65|7|2|1|23|0|0.5625081958553853|0.2555985534812433|2.6162455717904027|-0.0473339820094608|1|0|False|1|1
48328|diethyl-methyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium|CC[N+](C)(CC)CCOC(=O)C1(c2ccccc2)CCCCC1|23|318.4810000000002|3.9181000000000026|26.3|2|0|0.65|7|2|1|23|0|0.5625081958553853|0.2555985534812433|2.6162455717904027|-0.0473339820094608|1|0|False|1|1
48329|diethyl-[3-[2-[hydroxy(diphenyl)methyl]phenoxy]propyl]-methylazanium;4-methylbenzenesulfonate|CC[N+](C)(CC)CCCOc1ccccc1C(O)(c1ccccc1)c1ccccc1|30|404.57400000000007|5.226100000000005|29.46|2|1|0.3333333333333333|10|3|3|30|0|0.2849301534552171|0.4022303084458732|2.50786473041261|-0.1627688473082|0|0|False|1|1
48330|diethyl-[3-[2-[hydroxy(diphenyl)methyl]phenoxy]propyl]-methylazanium|CC[N+](C)(CC)CCCOc1ccccc1C(O)(c1ccccc1)c1ccccc1|30|404.57400000000007|5.226100000000005|29.46|2|1|0.3333333333333333|10|3|3|30|0|0.2849301534552171|0.4022303084458732|2.50786473041261|-0.1627688473082|0|0|False|1|1
48331|[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-diethyl-methylazanium;bromide|CC[N+](C)(CC)Cc1ncccc1OC(=O)N(C)C|19|266.365|2.1284|42.43|3|0|0.5714285714285714|5|1|1|19|0|0.7667322875106872|0.3266157428408832|2.952317721805061|-0.5091475614897316|1|0|False|1|1
48332|[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-diethyl-methylazanium|CC[N+](C)(CC)Cc1ncccc1OC(=O)N(C)C|19|266.365|2.1284|42.43|3|0|0.5714285714285714|5|1|1|19|0|0.7667322875106872|0.3266157428408832|2.952317721805061|-0.5091475614897316|1|0|False|1|1
48333|[3-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium;iodide|CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](C)(C)C)c1|28|387.5000000000001|3.2443000000000017|64.63|5|1|0.4545454545454545|6|2|1|28|0|0.5996384735340826|0.5913337016754535|2.679025390816509|-0.2729078573244678|1|0|False|1|1
48334|[3-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium|CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](C)(C)C)c1|28|387.5000000000001|3.2443000000000017|64.63|5|1|0.4545454545454545|6|2|1|28|0|0.5996384735340826|0.5913337016754535|2.679025390816509|-0.2729078573244678|1|0|False|1|1
48335|3-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-ol;dihydrochloride|COc1cccc(N2CCN(CCC(O)c3cc(OC)c(OC)c(OC)c3)CC2)c1|30|416.51800000000026|2.966700000000001|63.63000000000001|7|1|0.4782608695652174|9|3|2|30|2|0.6742387574956817|0.604407569195469|2.6038055199471426|-0.6061285657456199|1|0|False|1|1
48336|3-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-ol|COc1cccc(N2CCN(CCC(O)c3cc(OC)c(OC)c(OC)c3)CC2)c1|30|416.51800000000026|2.966700000000001|63.63000000000001|7|1|0.4782608695652174|9|3|2|30|2|0.6742387574956817|0.604407569195469|2.6038055199471426|-0.6061285657456199|1|0|False|1|1
48338|N-benzyl-N-(2-chloroethyl)prop-2-en-1-amine|C=CCN(CCCl)Cc1ccccc1|14|209.72000000000003|2.913400000000001|3.24|1|0|0.3333333333333333|6|1|1|14|0|0.5145850569496941|0.2367743544744391|2.0707271241536773|-1.2716266539126426|1|0|False|1|1
48339|benzyl-(2-chloroethyl)-phenacylazanium;chloride|O=C(C[NH+](CCCl)Cc1ccccc1)c1ccccc1|20|288.79800000000006|2.193199999999999|21.51|1|1|0.2352941176470588|7|2|2|20|2|0.6120843504606098|0.3283469576544107|3.448996850395676|-0.238696263335945|1|0|False|1|1
48340|2-[benzyl(2-chloroethyl)amino]-1-phenylethanone|O=C(CN(CCCl)Cc1ccccc1)c1ccccc1|20|287.79|3.6103000000000014|20.31|2|0|0.2352941176470588|7|2|2|20|0|0.5726480761406119|0.3295753272761329|1.8077563789458129|-1.0314886518591448|1|0|False|1|1
48342|N-benzyl-2-bromo-N-methylprop-2-en-1-amine|C=C(Br)CN(C)Cc1ccccc1|13|240.144|3.027000000000002|3.24|1|0|0.2727272727272727|4|1|1|13|0|0.781409454039438|0.2365358165397548|2.084312826931903|-1.2997682712775307|1|0|False|1|1
48344|N-[(2-tert-butyl-4,6-dimethylphenyl)methyl]-2-chloro-N-ethylethanamine|CCN(CCCl)Cc1c(C)cc(C)cc1C(C)(C)C|19|281.87100000000004|4.661640000000005|3.24|1|0|0.6470588235294118|5|1|1|19|0|0.70960263178086|0.2551110876545887|2.4750295589091333|-0.9277870368448158|1|0|False|1|1
48345|benzyl-butyl-(2-chloroethyl)azanium;chloride|CCCC[NH+](CCCl)Cc1ccccc1|15|226.771|2.1104000000000003|4.44|0|1|0.5384615384615384|7|1|1|15|2|0.6797876849541427|0.2558310381252993|3.974211860564063|-0.12496600024492|1|0|False|1|1
48346|N-benzyl-N-(2-chloroethyl)butan-1-amine|CCCCN(CCCl)Cc1ccccc1|15|225.763|3.5275000000000025|3.24|1|0|0.5384615384615384|7|1|1|15|0|0.6421706567139297|0.2411099138710366|1.8023205964425573|-1.210816847712853|1|0|False|1|1
48347|benzyl-(2-chloroethyl)-dodecylazanium;chloride|CCCCCCCCCCCC[NH+](CCCl)Cc1ccccc1|23|338.987|5.231200000000005|4.44|0|1|0.7142857142857143|15|1|1|23|2|0.3296409503011058|0.2164563627757132|3.500302315764605|0.0035295440834|0|0|False|1|1
48349|2-chloroethyl-ethyl-[(4-propan-2-ylphenyl)methyl]azanium;chloride|CC[NH+](CCCl)Cc1ccc(C(C)C)cc1|16|240.79800000000003|2.4536000000000007|4.44|0|1|0.5714285714285714|6|1|1|16|2|0.729085806389123|0.2613660318301312|3.929171825987972|-0.2510851409556562|1|0|False|1|1
48350|2-chloro-N-ethyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine|CCN(CCCl)Cc1ccc(C(C)C)cc1|16|239.79|3.870700000000003|3.24|1|0|0.5714285714285714|6|1|1|16|0|0.6815910279023363|0.2455170227438544|1.93612120262106|-1.2094065768068436|1|0|False|1|1
48352|N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethylethanamine|CCN(CCCl)Cc1ccc2c(c1)OCO2|16|241.718|2.476|21.700000000000003|3|0|0.5|5|2|1|16|0|0.7396678142472918|0.2719609563058197|2.160250482037295|-1.0050746334920748|1|0|False|1|1
48354|N-(2-chloroethyl)-N-ethyl-1-phenylethanamine|CCN(CCCl)C(C)c1ccccc1|14|211.736|3.308300000000002|3.24|1|0|0.5|5|1|1|14|2|0.675960807465773|0.2359067902519847|2.4523978577949297|-0.9989570594468784|1|0|False|1|1
48355|benzyl-(2-chloroethyl)-heptylazanium;chloride|CCCCCCC[NH+](CCCl)Cc1ccccc1|18|268.852|3.280700000000002|4.44|0|1|0.625|10|1|1|18|2|0.4907057952677738|0.2078131137827248|3.719141573834349|0.0045099729954555|1|0|False|1|1
48356|N-benzyl-N-(2-chloroethyl)heptan-1-amine|CCCCCCCN(CCCl)Cc1ccccc1|18|267.844|4.697800000000004|3.24|1|0|0.625|10|1|1|18|0|0.4388057046655478|0.1940645531833533|1.8500316981812648|-0.7816913165766|1|0|False|1|1
48357|benzyl-(2-chloroethyl)-propan-2-ylazanium;chloride|CC(C)[NH+](CCCl)Cc1ccccc1|14|212.74400000000003|1.7186999999999997|4.44|0|1|0.5|5|1|1|14|2|0.7095070204688597|0.2489898805270844|3.9471363193333904|-0.1647840338138785|1|0|False|1|1
48358|N-benzyl-N-(2-chloroethyl)propan-2-amine|CC(C)N(CCCl)Cc1ccccc1|14|211.736|3.135800000000001|3.24|1|0|0.5|5|1|1|14|0|0.6768910954384554|0.2356556171530718|1.870693603443618|-1.09879018195795|1|0|False|1|1
48359|benzyl-(2-chloroethyl)-[2-(2-methoxyethoxy)ethyl]azanium;chloride|COCCOCC[NH+](CCCl)Cc1ccccc1|18|272.796|0.9733000000000008|22.9|2|1|0.5714285714285714|10|1|1|18|2|0.506788329468081|0.2083234970061423|3.874937431822517|-0.4487187178786|1|0|False|1|1
48360|N-benzyl-N-(2-chloroethyl)-2-(2-methoxyethoxy)ethanamine|COCCOCCN(CCCl)Cc1ccccc1|18|271.788|2.3904000000000005|21.700000000000003|3|0|0.5714285714285714|10|1|1|18|0|0.4818037302931044|0.2167719411616716|2.0365287396013816|-1.3032111194952107|1|0|False|1|1
48362|N-benzyl-N-(2-chloroethyl)propan-1-amine|CCCN(CCCl)Cc1ccccc1|14|211.736|3.137400000000002|3.24|1|0|0.5|6|1|1|14|0|0.653952613325329|0.2376502406317679|1.806262124153676|-1.3983710031397714|1|0|False|1|1
48364|N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3,7,11-trimethyldodeca-2,6,10-trien-1-amine|CCN(CC=C(C)CCC=C(C)CCC=C(C)C)Cc1ccc2c(c1)OCO2|28|383.5760000000002|6.656400000000008|21.700000000000003|3|0|0.52|11|2|1|28|0|0.3989631369315068|0.2354767736214958|2.813971712140756|0.4796949887135965|0|0|False|1|1
48366|3,5-dinitro-2-phenylphenol|O=[N+]([O-])c1cc(O)c(-c2ccccc2)c([N+](=O)[O-])c1|19|260.205|2.8756000000000004|106.51000000000002|5|1|0.0|3|2|2|19|0|0.6739654421543468|0.6562416541612763|2.101780600329251|-0.5287228218786842|1|0|False|1|1
48368|4-[[3,4-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one|COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C(=O)N2CCCC2)c1OC|33|448.5230000000004|3.488220000000002|78.06|7|0|0.32|6|4|3|33|0|0.541087471911378|0.6710845506137224|2.6301839734378234|-1.0662796958855307|1|0|False|1|1
48370|2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]benzoic acid|Cc1c(N=Cc2ccccc2C(=O)O)c(=O)n(-c2ccccc2)n1C|25|335.363|2.9332200000000013|76.59|5|1|0.1052631578947368|4|3|3|25|0|0.7448293287796868|0.8571087559552701|2.321021785627192|-1.158670176502128|1|0|False|1|1
48371|N-(4-ethoxyphenyl)-N-ethylacetamide|CCOc1ccc(N(CC)C(C)=O)cc1|15|207.273|2.458100000000001|29.54|2|0|0.4166666666666667|4|1|1|15|0|0.7586306469915861|0.2240798569930375|1.7809736441322477|-1.5716942122579198|1|0|False|1|1
48372|1-(3,5-dimethoxy-4-prop-2-enoxyphenyl)ethanone|C=CCOc1c(OC)cc(C(C)=O)cc1OC|17|236.267|2.4712000000000005|44.760000000000005|4|0|0.3076923076923077|6|1|1|17|0|0.5619288343215005|0.3771854734113679|2.0145535383622963|0.0772900078612882|1|0|False|1|1
48375|2-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride|COc1cc(C(=O)CN2CCN(c3ncccn3)CC2)cc(OC)c1OC|27|372.4250000000002|1.5072999999999994|77.02000000000001|8|0|0.4210526315789473|7|3|2|27|0|0.6771309217064926|0.4977924850882961|2.159075612187671|-1.1858123210657372|1|0|False|1|1
48376|2-(4-pyrimidin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone|COc1cc(C(=O)CN2CCN(c3ncccn3)CC2)cc(OC)c1OC|27|372.4250000000002|1.5072999999999994|77.02000000000001|8|0|0.4210526315789473|7|3|2|27|0|0.6771309217064926|0.4977924850882961|2.159075612187671|-1.1858123210657372|1|0|False|1|1
48377|3-N,6-N,2,7,10-pentamethylacridin-10-ium-3,6-diamine;nitrate|CNc1cc2c(cc1C)cc1cc(C)c(NC)cc1[n+]2C|21|280.39500000000004|3.5177400000000016|27.94|2|2|0.2777777777777778|2|3|3|21|0|0.5551260536375072|0.3969976810263994|2.9719494559759365|-0.0456375310357238|1|0|True|1|1
48378|3-N,6-N,2,7,10-pentamethylacridin-10-ium-3,6-diamine|CNc1cc2c(cc1C)cc1cc(C)c(NC)cc1[n+]2C|21|280.39500000000004|3.5177400000000016|27.94|2|2|0.2777777777777778|2|3|3|21|0|0.5551260536375072|0.3969976810263994|2.9719494559759365|-0.0456375310357238|1|0|True|1|1
48384|[3-(3,4-dimethylphenyl)-4-ethoxy-4-oxobutyl]azanium;chloride|CCOC(=O)C(CC[NH3+])c1ccc(C)c(C)c1|17|236.335|1.58214|53.94|2|1|0.5|5|1|1|17|2|0.7891495273311055|0.3237127948682257|3.187316141054229|-0.4354206084408352|1|0|False|1|1
48393|1-(4-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O|20|294.73800000000006|2.7292000000000005|66.48|3|1|0.3571428571428571|3|2|1|20|0|0.8717222694171963|0.4125750531464461|2.3801414364170785|-0.8981311889504401|1|0|False|1|1
48395|5-ethyl-5-(3-phenylprop-2-enyl)-1,3-diazinane-2,4,6-trione|CCC1(CC=Cc2ccccc2)C(=O)NC(=O)NC1=O|20|272.30400000000003|1.8523|75.27000000000001|3|2|0.2666666666666666|4|2|1|20|0|0.8213041746844436|0.4289239694550539|2.583617169017812|0.40662842143758|1|0|False|1|1
48401|5-(2-cyclohexylethyl)-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(CCc2ccccc2)(CCC2CCCCC2)C(=O)N1|25|342.43900000000014|3.3321000000000014|75.27|3|2|0.55|6|3|1|25|0|0.7787290434820922|0.4846288099254718|2.530643543868951|0.165866487133752|1|0|False|1|1
48404|5-(2-cyclohexylideneethyl)-5-phenyl-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(CC=C2CCCCC2)(c2ccccc2)C(=O)N1|23|312.369|2.5710000000000006|75.27|3|2|0.3888888888888889|3|3|1|23|0|0.6651403705992945|0.4289630460823616|2.8806915212255824|0.2141589334124347|1|0|False|1|1
48419|5-(2-cyclopentylethyl)-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(CCc2ccccc2)(CCC2CCCC2)C(=O)N1|24|328.4120000000001|2.942000000000001|75.27|3|2|0.5263157894736842|6|3|1|24|0|0.7884469214412121|0.4767472945326629|2.5345351451271423|0.1872746524726167|1|0|False|1|1
48425|1-[2-(2,3-dimethoxyphenyl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(CCc2cccc(OC)c2OC)C1=O|25|348.3990000000001|2.1311|84.94|5|1|0.5|7|2|1|25|0|0.7631831431191315|0.5690931932571374|2.5383955800680447|-0.4374463240376359|1|0|False|1|1
48426|1-[2-(2,4-dimethoxyphenyl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(CCc2ccc(OC)cc2OC)C1=O|25|348.3990000000001|2.1311|84.94|5|1|0.5|7|2|1|25|0|0.7631831431191315|0.5690931932571374|2.498251914909675|-0.4281921249962399|1|0|False|1|1
48427|1-[2-(2,5-dimethoxyphenyl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(CCc2cc(OC)ccc2OC)C1=O|25|348.39900000000006|2.1311|84.94|5|1|0.5|7|2|1|25|0|0.7631831431191315|0.5690931932571374|2.4869958063123896|-0.4567057104339279|1|0|False|1|1
48428|1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O|25|348.3990000000001|2.1311|84.94|5|1|0.5|7|2|1|25|0|0.7631831431191315|0.5690931932571374|2.4127254443214383|-0.36082898720126|1|0|False|1|1
48432|1-(4-ethoxyphenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione|CCOc1ccc(N2C(=O)NC(=O)C(CC)(CC)C2=O)cc1|22|304.346|2.474500000000001|75.71000000000001|4|1|0.4375|5|2|1|22|0|0.8479027366663294|0.5263023362735211|2.3594218187252185|-0.8335115375154909|1|0|False|1|1
48437|5,5-diethyl-1-[2-(2-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(CCc2ccccc2OC)C1=O|23|318.3730000000001|2.1225|75.71000000000001|4|1|0.4705882352941176|6|2|1|23|0|0.8152725559480445|0.5361154085753063|2.41950241033647|-0.5502987057819956|1|0|False|1|1
48438|5,5-diethyl-1-[2-(3-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(CCc2cccc(OC)c2)C1=O|23|318.37300000000005|2.1225|75.71000000000001|4|1|0.4705882352941176|6|2|1|23|0|0.8152725559480445|0.5361154085753063|2.398087025721086|-0.5958349821027303|1|0|False|1|1
48439|5,5-diethyl-1-[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(CCc2ccc(OC)cc2)C1=O|23|318.37300000000005|2.1225|75.71000000000001|4|1|0.4705882352941176|6|2|1|23|0|0.8152725559480445|0.5361154085753063|2.3408584542925155|-0.5062160694492696|1|0|False|1|1
48440|5,5-diethyl-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O|21|290.319|2.0844|75.71000000000001|4|1|0.4|4|2|1|21|0|0.86141336543893|0.503310395698346|2.333205563752008|-0.605068793497276|1|0|False|1|1
48444|5,5-diethyl-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(CCc2ccccc2)C1=O|21|288.34700000000004|2.1139|66.48|3|1|0.4375|5|2|1|21|0|0.8438681050211116|0.439611089351461|2.309967227859225|-0.5529034551774381|1|0|False|1|1
48472|5,5-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(CCc2ccccc2)(CCc2ccccc2)C(=O)N1|25|336.391|2.6044|75.27|3|2|0.25|6|3|2|25|0|0.796350802080089|0.676533423812944|2.2716704669458725|-0.0282653210234159|1|0|False|1|1
48478|5-(2-ethoxyethyl)-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|CCOCCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O|22|304.34600000000006|1.3982|84.5|4|2|0.4375|7|2|1|22|0|0.5888511347750739|0.5255521312242699|2.5226422157475508|-0.1936189424059181|1|0|False|1|1
48480|5-(2-ethoxyethyl)-5-phenyl-1,3-diazinane-2,4,6-trione|CCOCCC1(c2ccccc2)C(=O)NC(=O)NC1=O|20|276.29200000000003|0.7169999999999999|84.5|4|2|0.3571428571428571|5|2|1|20|0|0.6127058487980018|0.4992766530698865|2.562800960226601|-0.1776401014247849|1|0|False|1|1
48484|[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium;iodide|CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc([N+](C)(C)C)cc1|28|387.5000000000001|3.2443000000000017|64.63|5|1|0.4545454545454545|6|2|1|28|0|0.5996384735340826|0.5913337016754535|2.641251236970355|-0.268780387326325|1|0|False|1|1
48485|[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium|CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc([N+](C)(C)C)cc1|28|387.5000000000001|3.2443000000000017|64.63|5|1|0.4545454545454545|6|2|1|28|0|0.5996384735340826|0.5913337016754535|2.641251236970355|-0.268780387326325|1|0|False|1|1
48486|benzyl-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-dimethylazanium;iodide|COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc([N+](C)(C)Cc2ccccc2)cc1|32|435.54400000000015|4.034500000000003|64.63|5|1|0.3076923076923077|6|3|2|32|0|0.5481883326176266|0.8625982894672709|2.70601873540293|-0.0998468899519156|1|0|False|1|1
48487|benzyl-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-dimethylazanium|COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc([N+](C)(C)Cc2ccccc2)cc1|32|435.54400000000015|4.034500000000003|64.63|5|1|0.3076923076923077|6|3|2|32|0|0.5481883326176266|0.8625982894672709|2.70601873540293|-0.0998468899519156|1|0|False|1|1
48488|[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-butyl-dimethylazanium;iodide|CCCC[N+](C)(C)c1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1|29|401.52700000000016|3.634400000000002|64.63|5|1|0.4782608695652174|7|2|1|29|0|0.558267680947888|0.5971986174843336|2.7985205428230007|-0.0017571961424586|1|0|False|1|1
48489|[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-butyl-dimethylazanium|CCCC[N+](C)(C)c1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1|29|401.52700000000016|3.634400000000002|64.63|5|1|0.4782608695652174|7|2|1|29|0|0.558267680947888|0.5971986174843336|2.7985205428230007|-0.0017571961424586|1|0|False|1|1
48490|[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-dimethyl-pentylazanium;iodide|CCCCC[N+](C)(C)c1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1|30|415.5540000000002|4.024500000000002|64.63|5|1|0.5|8|2|1|30|0|0.3945990384543072|0.5832323566591819|2.7885612122253693|0.0490106452882233|1|0|False|1|1
48491|[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-dimethyl-pentylazanium|CCCCC[N+](C)(C)c1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1|30|415.5540000000002|4.024500000000002|64.63|5|1|0.5|8|2|1|30|0|0.3945990384543072|0.5832323566591819|2.7885612122253693|0.0490106452882233|1|0|False|1|1
48492|[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium;iodide|COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](C)(C)C)c1|26|359.4460000000001|2.4641|64.63|5|1|0.4|4|2|1|26|0|0.6608484984318697|0.5552887600472256|2.703396044647608|-0.1501510277736268|1|0|False|1|1
48493|[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium|COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](C)(C)C)c1|26|359.4460000000001|2.4641|64.63|5|1|0.4|4|2|1|26|0|0.6608484984318697|0.5552887600472256|2.703396044647608|-0.1501510277736268|1|0|False|1|1
48494|[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium;iodide|COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc([N+](C)(C)C)cc1|26|359.4460000000001|2.4641|64.63|5|1|0.4|4|2|1|26|0|0.6608484984318697|0.5552887600472256|2.6623371817713526|-0.1457060600833192|1|0|False|1|1
48495|[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-trimethylazanium|COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc([N+](C)(C)C)cc1|26|359.4460000000001|2.4641|64.63|5|1|0.4|4|2|1|26|0|0.6608484984318697|0.5552887600472256|2.6623371817713526|-0.1457060600833192|1|0|False|1|1
48500|[3,5-bis(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide|CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([N+](C)(C)C)c1|22|310.374|2.0041|59.080000000000005|4|0|0.4666666666666667|3|1|1|22|0|0.8013532648119001|0.397679004908776|2.932734693219146|-0.1146917872278545|1|0|False|1|1
48501|[3,5-bis(dimethylcarbamoyloxy)phenyl]-trimethylazanium|CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([N+](C)(C)C)c1|22|310.374|2.0041|59.080000000000005|4|0|0.4666666666666667|3|1|1|22|0|0.8013532648119001|0.397679004908776|2.932734693219146|-0.1146917872278545|1|0|False|1|1
48502|[6-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-methyl-di(propan-2-yl)azanium;bromide|CC(C)[N+](C)(Cc1cccc(OC(=O)N(C)C)n1)C(C)C|21|294.41900000000004|2.905400000000001|42.43|3|0|0.625|5|1|1|21|0|0.784213393705837|0.3396590398857356|3.159366697355247|-0.5536462732420618|1|0|False|1|1
48503|[6-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-methyl-di(propan-2-yl)azanium|CC(C)[N+](C)(Cc1cccc(OC(=O)N(C)C)n1)C(C)C|21|294.41900000000004|2.905400000000001|42.43|3|0|0.625|5|1|1|21|0|0.784213393705837|0.3396590398857356|3.159366697355247|-0.5536462732420618|1|0|False|1|1
48510|(3-hydroxyphenyl)-dimethyl-[(4-nitrophenyl)methyl]azanium;chloride|C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1|20|273.312|3.0675000000000017|63.370000000000005|3|1|0.2|4|2|2|20|0|0.5287261130485336|0.5983318074899283|2.57879299818864|-0.2160239018914399|1|0|False|1|1
48511|(3-hydroxyphenyl)-dimethyl-[(4-nitrophenyl)methyl]azanium|C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1|20|273.312|3.0675000000000017|63.370000000000005|3|1|0.2|4|2|2|20|0|0.5287261130485336|0.5983318074899283|2.57879299818864|-0.2160239018914399|1|0|False|1|1
48512|triethyl-[3-(3-hydroxy-2-phenylpropanoyl)oxy-2,2-dimethylpropyl]azanium;bromide|CC[N+](CC)(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1|24|336.496|3.208400000000002|46.53|3|1|0.65|10|1|1|24|2|0.5270672243875545|0.3353622897948892|3.3395209636667733|0.2455340681464084|1|0|False|1|1
48513|triethyl-[3-(3-hydroxy-2-phenylpropanoyl)oxy-2,2-dimethylpropyl]azanium|CC[N+](CC)(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1|24|336.496|3.208400000000002|46.53|3|1|0.65|10|1|1|24|2|0.5270672243875545|0.3353622897948892|3.3395209636667733|0.2455340681464084|1|0|False|1|1
48514|(5-chloro-2-methylphenyl)-(5-chloro-2-methylphenyl)imino-oxidoazanium|Cc1ccc(Cl)cc1N=[N+]([O-])c1cc(Cl)ccc1C|19|295.16900000000004|5.535940000000004|38.43|2|0|0.1428571428571428|2|2|2|19|0|0.4072101419532893|0.3286733271199986|2.5740116654180074|-1.1446701134045214|0|0|True|1|1
48562|5-(2-phenylethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O|20|272.30400000000003|1.5476999999999996|75.27000000000001|3|2|0.2666666666666666|5|2|1|20|0|0.630471062623243|0.437177257263812|2.5497880481386908|0.2936062536847301|1|0|False|1|1
48575|5-benzyl-5-butyl-1,3-diazinane-2,4,6-trione|CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O|20|274.32000000000005|1.7716999999999996|75.27000000000001|3|2|0.4|5|2|1|20|0|0.803469357874775|0.4399291111500023|2.362323487699129|0.0910066405134599|1|0|False|1|1
48576|1-benzyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione|C=CCC1(CC=C)C(=O)NC(=O)N(Cc2ccccc2)C1=O|22|298.34200000000004|2.403600000000001|66.48|3|1|0.2352941176470588|6|2|1|22|0|0.6475649932238018|0.4498527853590826|2.650172285307816|-0.4005993414743181|1|0|False|1|1
48582|5-benzyl-5-prop-1-en-2-yl-1,3-diazinane-2,4,6-trione|C=C(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O|19|258.277|1.1575999999999995|75.27000000000001|3|2|0.2142857142857142|3|2|1|19|0|0.6306755084759986|0.39541115939557|2.62067586660144|0.2519446766100631|1|0|False|1|1
48583|5-benzyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione|CC(C)=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O|21|286.331|1.9377999999999995|75.27000000000001|3|2|0.3125|4|2|1|21|0|0.6558012025717019|0.4361107615230199|2.606988713270366|0.7181007347658668|1|0|False|1|1
48585|5-ethyl-5-(2-phenylmethoxyethyl)-1,3-diazinane-2,4,6-trione|CCC1(CCOCc2ccccc2)C(=O)NC(=O)NC1=O|21|290.319|1.3557|84.5|4|2|0.4|6|2|1|21|0|0.6116761536155463|0.5183666065805332|2.4638579620227823|-0.1932955105875619|1|0|False|1|1
48586|5-ethyl-5-(phenylmethoxymethyl)-1,3-diazinane-2,4,6-trione|CCC1(COCc2ccccc2)C(=O)NC(=O)NC1=O|20|276.29200000000003|0.9656|84.5|4|2|0.3571428571428571|5|2|1|20|0|0.7846364598937806|0.5020881901826435|2.4670004107760537|-0.1381215021677899|1|0|False|1|1
48592|5,5-bis(3-phenoxypropyl)-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(CCCOc2ccccc2)(CCCOc2ccccc2)C(=O)N1|29|396.44300000000015|3.057200000000001|93.73000000000002|5|2|0.3181818181818182|10|3|2|29|0|0.4755383230616419|0.6493127989033906|2.365964921521225|-0.2307672421022413|1|0|False|1|1
48597|1-(2-bromo-2-ethylbutanoyl)-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCC(Br)(CC)C(=O)N1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O|25|409.2800000000002|2.8931000000000013|83.55000000000001|4|1|0.4444444444444444|5|2|1|25|2|0.5989732117984377|0.5778613550333022|3.5541460407354952|-0.124533782745124|1|0|False|1|1
48598|1-(4-bromophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O|20|339.189|2.8383000000000003|66.48|3|1|0.3571428571428571|3|2|1|20|0|0.8614376183084661|0.4321446075991065|2.4489183594940016|-0.7624864251608897|1|0|False|1|1
48599|methylimino-oxido-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]azanium|CN=[N+]([O-])Cc1ccc(C(=O)NC(C)C)cc1|17|235.287|1.9171|67.53|3|1|0.4166666666666667|4|1|1|17|0|0.4918582491823561|0.4045510528489169|2.523429792542899|-0.9003431808695708|1|0|True|1|1
48620|2-amino-4-[(12-methylbenzo[a]anthracen-7-yl)methylsulfanyl]butanoic acid|Cc1c2ccccc2c(CSCCC(N)C(=O)O)c2ccc3ccccc3c12|28|389.52|5.489820000000004|63.32000000000001|3|2|0.2083333333333333|6|4|4|28|2|0.2599700167707126|0.6858944973898319|2.848541192505099|0.1483267044056928|0|0|False|1|1
48621|[4,4-diphenyl-5-(2-phenylacetyl)oxyheptan-2-yl]-dimethylazanium;chloride|CCC(OC(=O)Cc1ccccc1)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|32|430.61200000000014|4.460300000000004|30.74|2|1|0.3448275862068966|10|3|3|32|4|0.4815778055319802|0.4124819566021894|3.6714924399705833|0.0491717486748968|1|0|False|1|1
48624|2-(3-acetyl-2-methylindolizin-1-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium;chloride|CC(=O)c1c(C)c(C(C)C[N+](C)(C)Cc2ccc(C)cc2)c2ccccn12|27|363.525|5.1388400000000045|21.48|2|0|0.375|6|3|3|27|2|0.4388739990600382|0.3973691940509387|3.400447120075468|-0.5667083709674998|0|0|False|1|1
48625|2-(3-acetyl-2-methylindolizin-1-yl)propyl-dimethyl-[(4-methylphenyl)methyl]azanium|CC(=O)c1c(C)c(C(C)C[N+](C)(C)Cc2ccc(C)cc2)c2ccccn12|27|363.525|5.1388400000000045|21.48|2|0|0.375|6|3|3|27|2|0.4388739990600382|0.3973691940509387|3.400447120075468|-0.5667083709674998|0|0|False|1|1
48650|(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-trimethylazanium;bromide|Cc1cc(O)c(C(C)C)cc1[N+](C)(C)C|15|208.325|3.0207200000000016|20.23|1|1|0.5384615384615384|2|1|1|15|0|0.7406816714046315|0.1810344114360856|2.9142626734597865|0.6726032410929335|1|0|False|1|1
48651|(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-trimethylazanium|Cc1cc(O)c(C(C)C)cc1[N+](C)(C)C|15|208.325|3.0207200000000016|20.23|1|1|0.5384615384615384|2|1|1|15|0|0.7406816714046315|0.1810344114360856|2.9142626734597865|0.6726032410929335|1|0|False|1|1
48658|[2-(dimethylcarbamoyloxy)-3-methoxyphenyl]-trimethylazanium;iodide|COc1cccc([N+](C)(C)C)c1OC(=O)N(C)C|18|253.322|1.9523|38.77|3|0|0.4615384615384615|3|1|1|18|0|0.7728577316425147|0.2904212237622361|2.72187794645018|-0.1320830659909166|1|0|False|1|1
48659|[2-(dimethylcarbamoyloxy)-3-methoxyphenyl]-trimethylazanium|COc1cccc([N+](C)(C)C)c1OC(=O)N(C)C|18|253.322|1.9523|38.77|3|0|0.4615384615384615|3|1|1|18|0|0.7728577316425147|0.2904212237622361|2.72187794645018|-0.1320830659909166|1|0|False|1|1
48660|[2-(dimethylcarbamoyloxy)naphthalen-1-yl]methyl-trimethylazanium;bromide|CN(C)C(=O)Oc1ccc2ccccc2c1C[N+](C)(C)C|21|287.383|3.1064000000000016|29.540000000000003|2|0|0.3529411764705882|3|2|2|21|0|0.8118489101776865|0.3288284133264807|2.491182891687231|-0.1990882831488475|1|0|False|1|1
48661|[2-(dimethylcarbamoyloxy)naphthalen-1-yl]methyl-trimethylazanium|CN(C)C(=O)Oc1ccc2ccccc2c1C[N+](C)(C)C|21|287.383|3.1064000000000016|29.540000000000003|2|0|0.3529411764705882|3|2|2|21|0|0.8118489101776865|0.3288284133264807|2.491182891687231|-0.1990882831488475|1|0|False|1|1
48662|2-(3-hydroxyphenyl)ethyl-trimethylazanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
48663|[3-(dimethylcarbamoyloxy)-4-phenyldiazenylphenyl]-trimethylazanium;iodide|CN(C)C(=O)Oc1cc([N+](C)(C)C)ccc1N=Nc1ccccc1|24|327.408|4.359100000000004|54.260000000000005|4|0|0.2777777777777778|4|2|2|24|0|0.6186836529956131|0.6019358086696048|2.9076097270669408|-0.5545934089524792|1|0|True|1|1
48664|[3-(dimethylcarbamoyloxy)-4-phenyldiazenylphenyl]-trimethylazanium|CN(C)C(=O)Oc1cc([N+](C)(C)C)ccc1N=Nc1ccccc1|24|327.408|4.359100000000004|54.260000000000005|4|0|0.2777777777777778|4|2|2|24|0|0.6186836529956131|0.6019358086696048|2.9076097270669408|-0.5545934089524792|1|0|True|1|1
48665|[2-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide|CN(C)C(=O)Oc1ccccc1[N+](C)(C)C|16|223.296|1.9437|29.540000000000003|2|0|0.4166666666666667|2|1|1|16|0|0.7170811018086075|0.1986149468781879|2.610179244579101|-0.2180634177907187|1|0|False|1|1
48666|[2-(dimethylcarbamoyloxy)phenyl]-trimethylazanium|CN(C)C(=O)Oc1ccccc1[N+](C)(C)C|16|223.296|1.9437|29.540000000000003|2|0|0.4166666666666667|2|1|1|16|0|0.7170811018086075|0.1986149468781879|2.610179244579101|-0.2180634177907187|1|0|False|1|1
48667|[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-triethylazanium;bromide|CC[N+](CC)(CC)Cc1ncccc1OC(=O)N(C)C|20|280.39200000000005|2.5185000000000004|42.43|3|0|0.6|6|1|1|20|0|0.7519803193365595|0.3361167952470095|2.9484952825709243|-0.621854342253125|1|0|False|1|1
48668|[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-triethylazanium|CC[N+](CC)(CC)Cc1ncccc1OC(=O)N(C)C|20|280.39200000000005|2.5185000000000004|42.43|3|0|0.6|6|1|1|20|0|0.7519803193365595|0.3361167952470095|2.9484952825709243|-0.621854342253125|1|0|False|1|1
48669|(3-acetyloxypyridin-2-yl)methyl-trimethylazanium;bromide|CC(=O)Oc1cccnc1C[N+](C)(C)C|15|209.269|1.2130999999999998|39.19|3|0|0.4545454545454545|3|1|1|15|0|0.5546461569464501|0.2742701621071012|2.6659308111116093|0.1855284644543667|1|0|False|1|1
48670|(3-acetyloxypyridin-2-yl)methyl-trimethylazanium|CC(=O)Oc1cccnc1C[N+](C)(C)C|15|209.269|1.2130999999999998|39.19|3|0|0.4545454545454545|3|1|1|15|0|0.5546461569464501|0.2742701621071012|2.6659308111116093|0.1855284644543667|1|0|False|1|1
48671|(3-benzoyloxypyridin-2-yl)methyl-trimethylazanium;bromide|C[N+](C)(C)Cc1ncccc1OC(=O)c1ccccc1|20|271.34|2.507000000000001|39.19|3|0|0.25|4|2|2|20|0|0.6333329367282262|0.4454930483767098|2.290076234951877|-0.2136094348244999|1|0|False|1|1
48672|(3-benzoyloxypyridin-2-yl)methyl-trimethylazanium|C[N+](C)(C)Cc1ncccc1OC(=O)c1ccccc1|20|271.34|2.507000000000001|39.19|3|0|0.25|4|2|2|20|0|0.6333329367282262|0.4454930483767098|2.290076234951877|-0.2136094348244999|1|0|False|1|1
48673|[3-[di(propan-2-yl)carbamoyloxy]pyridin-2-yl]methyl-trimethylazanium;bromide|CC(C)N(C(=O)Oc1cccnc1C[N+](C)(C)C)C(C)C|21|294.41900000000004|2.905400000000001|42.43000000000001|3|0|0.625|5|1|1|21|0|0.784213393705837|0.3396590398857357|2.8849711728797214|-0.4779055549346667|1|0|False|1|1
48674|[3-[di(propan-2-yl)carbamoyloxy]pyridin-2-yl]methyl-trimethylazanium|CC(C)N(C(=O)Oc1cccnc1C[N+](C)(C)C)C(C)C|21|294.41900000000004|2.905400000000001|42.43000000000001|3|0|0.625|5|1|1|21|0|0.784213393705837|0.3396590398857357|2.8849711728797214|-0.4779055549346667|1|0|False|1|1
48675|[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-trimethylazanium;bromide|CN(C)C(=O)Oc1cccnc1C[N+](C)(C)C|17|238.31099999999995|1.3481999999999998|42.43000000000001|3|0|0.5|3|1|1|17|0|0.7464423987497586|0.289328351617193|2.777337351071326|-0.4675533679340294|1|0|False|1|1
48676|[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-trimethylazanium|CN(C)C(=O)Oc1cccnc1C[N+](C)(C)C|17|238.31099999999995|1.3481999999999998|42.43000000000001|3|0|0.5|3|1|1|17|0|0.7464423987497586|0.289328351617193|2.777337351071326|-0.4675533679340294|1|0|False|1|1
48677|[3-(2,2-diphenylacetyl)oxypyridin-2-yl]methyl-trimethylazanium;bromide|C[N+](C)(C)Cc1ncccc1OC(=O)C(c1ccccc1)c1ccccc1|27|361.465|4.025300000000003|39.19|3|0|0.217391304347826|6|3|3|27|0|0.4915688506303787|0.5600555615750027|2.4460092785213376|-0.2659617175204259|1|0|False|1|1
48678|[3-(2,2-diphenylacetyl)oxypyridin-2-yl]methyl-trimethylazanium|C[N+](C)(C)Cc1ncccc1OC(=O)C(c1ccccc1)c1ccccc1|27|361.465|4.025300000000003|39.19|3|0|0.217391304347826|6|3|3|27|0|0.4915688506303787|0.5600555615750027|2.4460092785213376|-0.2659617175204259|1|0|False|1|1
48679|trimethyl-[[3-[methyl-(4-methylphenyl)carbamoyl]oxypyridin-2-yl]methyl]azanium;bromide|Cc1ccc(N(C)C(=O)Oc2cccnc2C[N+](C)(C)C)cc1|23|314.40900000000005|3.2314200000000017|42.43000000000001|3|0|0.3333333333333333|4|2|2|23|0|0.8137651276458765|0.4791914219004629|2.5968738389079|-0.8565939540948477|1|0|False|1|1
48680|trimethyl-[[3-[methyl-(4-methylphenyl)carbamoyl]oxypyridin-2-yl]methyl]azanium|Cc1ccc(N(C)C(=O)Oc2cccnc2C[N+](C)(C)C)cc1|23|314.40900000000005|3.2314200000000017|42.43000000000001|3|0|0.3333333333333333|4|2|2|23|0|0.8137651276458765|0.4791914219004629|2.5968738389079|-0.8565939540948477|1|0|False|1|1
48681|sodium;benzenesulfonate;4-[[2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]diazenyl]benzenesulfonate|CN(C)C(=O)Oc1cc([N+](C)(C)C)ccc1N=Nc1ccc(S(=O)(=O)[O-])cc1|28|406.4640000000001|3.263200000000002|111.46|7|0|0.2777777777777778|5|2|2|28|0|0.4297194911285911|0.5627683176646757|3.361777390816509|-0.6859571816704108|1|0|True|1|1
48682|[3-(dimethylcarbamoyloxy)-4-[(4-sulfophenyl)diazenyl]phenyl]-trimethylazanium|CN(C)C(=O)Oc1cc([N+](C)(C)C)ccc1N=Nc1ccc(S(=O)(=O)O)cc1|28|407.4720000000001|3.605800000000002|108.63|6|1|0.2777777777777778|5|2|2|28|0|0.4626367490421784|0.7617166519064581|3.0582530831242005|-0.6111667604976965|1|0|True|1|1
48683|[2-(dimethylcarbamoyloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium;bromide|CN(C)C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1C[N+](C)(C)C|25|349.53900000000004|4.667000000000004|29.540000000000003|2|0|0.6666666666666666|5|1|1|25|0|0.723215354472759|0.2693534641499585|2.8449387361766423|-0.5239527791060359|1|0|False|1|1
48684|[2-(dimethylcarbamoyloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium|CN(C)C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1C[N+](C)(C)C|25|349.53900000000004|4.667000000000004|29.540000000000003|2|0|0.6666666666666666|5|1|1|25|0|0.723215354472759|0.2693534641499585|2.8449387361766423|-0.5239527791060359|1|0|False|1|1
48691|[3-(dimethylcarbamoylsulfanyl)phenyl]-trimethylazanium;iodide|CN(C)C(=O)Sc1cccc([N+](C)(C)C)c1|16|239.364|2.657000000000001|20.31|2|0|0.4166666666666667|2|1|1|16|0|0.5839489490663162|0.1874450020171143|2.969658365458221|-0.846201910682675|1|0|False|1|1
48692|[3-(dimethylcarbamoylsulfanyl)phenyl]-trimethylazanium|CN(C)C(=O)Sc1cccc([N+](C)(C)C)c1|16|239.364|2.657000000000001|20.31|2|0|0.4166666666666667|2|1|1|16|0|0.5839489490663162|0.1874450020171143|2.969658365458221|-0.846201910682675|1|0|False|1|1
48698|(6aS)-10-chloro-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|CN1CCc2cccc3c2C1Cc1ccc(Cl)cc1-3|19|269.775|4.092100000000003|3.24|1|0|0.2941176470588235|0|4|2|19|2|0.6962203918087412|0.2718999228586575|2.7137100564019168|0.425328413129742|1|0|False|1|1
48700|(6aS)-6,10-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|Cc1ccc2c(c1)-c1cccc3c1C(C2)N(C)CC3|19|249.357|3.7471200000000016|3.24|1|0|0.3333333333333333|0|4|2|19|2|0.6871047596994755|0.2658284251992092|2.698431455003316|0.6055163580725317|1|0|False|1|1
48702|(6aS)-6-methyl-10-(trifluoromethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline|CN1CCc2cccc3c2C1Cc1ccc(C(F)(F)F)cc1-3|22|303.327|4.457500000000003|3.24|1|0|0.3333333333333333|0|4|2|22|2|0.6944354321851224|0.2822271578868093|2.837201366071376|0.1978144265291409|1|0|False|1|1
48704|1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol|COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3|25|341.4070000000001|3.170100000000001|51.16|5|1|0.4|3|4|2|25|2|0.9292381604843144|0.702884610463321|3.0755521092938025|1.472488398945936|1|0|False|1|1
48708|(2S)-2-(1,3-dioxoisoindol-2-yl)butanedioic acid|O=C(O)CC(C(=O)O)N1C(=O)c2ccccc2C1=O|19|263.205|0.2104999999999998|111.98|4|2|0.1666666666666666|4|2|1|19|2|0.7508085415627499|0.4523513671988408|2.4504307474755507|-0.3503584192471051|1|0|False|1|1
48715|9-methyl-2-(piperidin-1-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene|CC1NCCc2c(CN3CCCCC3)[nH]c3cccc1c23|21|283.419|3.360500000000002|31.06|2|2|0.5555555555555556|2|4|2|21|2|0.8852274717763952|0.3712299923458212|3.149749420880064|0.0456550588368|1|0|False|1|1
48718|4-[2-[3-(3-methoxyphenyl)-3-propylazetidin-1-yl]ethyl]aniline|CCCC1(c2cccc(OC)c2)CN(CCc2ccc(N)cc2)C1|24|324.468|3.8736000000000015|38.49|3|1|0.4285714285714285|7|3|2|24|0|0.7857447806629041|0.5822903136559402|2.2953273741257654|-0.2418274956194375|1|0|True|1|1
48720|3-(3-methoxyphenyl)-3-pentylazetidine|CCCCCC1(c2cccc(OC)c2)CNC1|17|233.355|3.116500000000001|21.26|2|1|0.6|6|2|1|17|0|0.7622539804771786|0.2649892610560382|2.3198627356867103|0.1844604903972706|1|0|False|1|1
48755|5-ethyl-5-(2-methylpropyl)-1-phenyl-1,3-diazinane-2,4,6-trione|CCC1(CC(C)C)C(=O)NC(=O)N(c2ccccc2)C1=O|21|288.34700000000004|2.711900000000001|66.48|3|1|0.4375|4|2|1|21|2|0.8662061663963496|0.432087012774871|2.8770438573434305|-0.4344809428604428|1|0|False|1|1
48762|5-ethyl-5-(3-methylbutyl)-1-phenyl-1,3-diazinane-2,4,6-trione|CCC1(CCC(C)C)C(=O)NC(=O)N(c2ccccc2)C1=O|22|302.374|3.102000000000001|66.48|3|1|0.4705882352941176|5|2|1|22|2|0.8498662593017227|0.4509682856237709|2.845567197336884|-0.3583054399352408|1|0|False|1|1
48815|5-ethyl-5-naphthalen-1-yl-1,3-diazinane-2,4,6-trione|CCC1(c2cccc3ccccc23)C(=O)NC(=O)NC1=O|21|282.29900000000004|1.8536|75.27000000000001|3|2|0.1875|2|3|2|21|0|0.8254125206511036|0.5378423184929529|2.428491599571675|-0.1048922668289571|1|0|False|1|1
48819|4-[[methyl(prop-2-enyl)amino]diazenyl]benzamide|C=CCN(C)N=Nc1ccc(C(N)=O)cc1|16|218.26|1.902|71.05000000000001|3|1|0.1818181818181818|5|1|1|16|0|0.4654997886447621|0.4089593196530934|2.7730142096140664|-1.0985524954352062|1|0|True|1|1
48821|5-benzyl-5-propyl-1,3-diazinane-2,4,6-trione|CCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O|19|260.293|1.3815999999999995|75.27000000000001|3|2|0.3571428571428571|4|2|1|19|0|0.8030199752209353|0.4196923939660061|2.3865040959192925|0.0608262339617999|1|0|False|1|1
48827|[2-(dimethylcarbamoyloxy)-3-methylphenyl]-trimethylazanium;bromide|Cc1cccc([N+](C)(C)C)c1OC(=O)N(C)C|17|237.323|2.252120000000001|29.54|2|0|0.4615384615384615|2|1|1|17|0|0.7383264752413251|0.2024790899324055|2.8033106377846124|-0.3560127647541647|1|0|False|1|1
48836|1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-N-methylethanamine|CCN(C)C(C)C1COc2ccccc2O1|16|221.3|2.1666|21.700000000000003|3|0|0.5384615384615384|3|2|1|16|4|0.7804621973025885|0.2455301323736806|3.2627748280370943|-0.044851801538525|1|0|False|1|1
48837|N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]propan-2-amine|CC(C)NC(C)C1COc2ccccc2O1|16|221.3|2.2129000000000003|30.49|3|1|0.5384615384615384|3|2|1|16|4|0.8485520881359048|0.3165346487585985|3.1183717511140188|0.0886648500543499|1|0|False|1|1
48839|1-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-methylpiperazine|CC(C1COc2ccccc2O1)N1CCN(C)CC1|19|262.35299999999995|1.4623|24.940000000000005|4|0|0.6|2|3|1|19|4|0.8054608971088404|0.281021752760111|3.085995855653839|-0.2661038126909158|1|0|False|1|1
48840|N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2,2-dimethylpropan-1-amine|CC(NCC(C)(C)C)C1COc2ccccc2O1|18|249.354|2.850600000000001|30.49|3|1|0.6|3|2|1|18|4|0.8932213043093308|0.3283907174272258|3.163962394065294|0.0368703090478444|1|0|False|1|1
48841|1-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]piperidine|CC(C1COc2ccccc2O1)N1CCCCC1|18|247.3379999999999|2.700800000000001|21.700000000000003|3|0|0.6|2|3|1|18|4|0.8017597062920588|0.2351576482498519|3.016731067505061|-0.2057670434223056|1|0|False|1|1
48842|N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]propan-1-amine|CCCNC(C)C1COc2ccccc2O1|16|221.3|2.2145|30.49|3|1|0.5384615384615384|4|2|1|16|4|0.8452736889485725|0.3336911501988687|2.9515394434217104|0.2186482605912|1|0|False|1|1
48843|1-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrrolidine|CC(C1COc2ccccc2O1)N1CCCC1|17|233.31099999999992|2.3107000000000006|21.700000000000003|3|0|0.5714285714285714|2|3|1|17|4|0.7821283040936771|0.2306448327771021|3.0370910883754725|-0.1974045470942647|1|0|False|1|1
48844|N-[2-(diethylamino)ethyl]-2-(2-phenyl-1,3-benzodioxol-2-yl)acetamide;hydrochloride|CCN(CC)CCNC(=O)CC1(c2ccccc2)Oc2ccccc2O1|26|354.4500000000001|3.158900000000001|50.80000000000001|4|1|0.3809523809523809|8|3|2|26|0|0.7911342789547557|0.720262283486713|2.527259643309815|-0.724592727813665|1|0|False|1|1
48845|N-[2-(diethylamino)ethyl]-2-(2-phenyl-1,3-benzodioxol-2-yl)acetamide|CCN(CC)CCNC(=O)CC1(c2ccccc2)Oc2ccccc2O1|26|354.4500000000001|3.158900000000001|50.80000000000001|4|1|0.3809523809523809|8|3|2|26|0|0.7911342789547557|0.720262283486713|2.527259643309815|-0.724592727813665|1|0|False|1|1
48848|3-acetamido-5-(heptanoylamino)-2,4,6-triiodobenzoic acid|CCCCCCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|25|684.0500000000002|5.065900000000004|95.5|3|3|0.4375|8|1|1|25|0|0.2637783083108165|0.392531629153278|2.659395292120699|-0.2248793838951158|0|0|False|1|1
48849|3-acetamido-5-(hexanoylamino)-2,4,6-triiodobenzoic acid|CCCCCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|24|670.0230000000001|4.675800000000003|95.5|3|3|0.4|7|1|1|24|0|0.2906043400467258|0.4131369895333823|2.666364672121885|-0.278683303454079|0|0|False|1|1
48850|3-acetamido-2,4,6-triiodo-5-(octanoylamino)benzoic acid|CCCCCCCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|26|698.0770000000001|5.456000000000004|95.5|3|3|0.4705882352941176|9|1|1|26|0|0.2362956173838168|0.3426551962471962|2.6558676165539623|-0.2162301768222268|0|0|False|1|1
48851|3-acetamido-2,4,6-triiodo-5-(pentanoylamino)benzoic acid|CCCCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|23|655.9960000000001|4.285700000000002|95.5|3|3|0.3571428571428571|6|1|1|23|0|0.3990655456512902|0.4209076287693757|2.699429003743063|-0.3746048499929956|0|0|False|1|1
48854|N'-[2-(dimethylamino)ethyl]-4-methoxybenzenecarboximidamide|COc1ccc(C(N)=NCCN(C)C)cc1|16|221.304|0.9620999999999996|50.85|3|1|0.4166666666666667|5|1|1|16|0|0.594981641335709|0.3802726956473435|2.0827488249986814|-0.7327618457338998|1|0|False|1|1
48855|2-[amino-(4-propoxyphenyl)methylidene]azaniumylethyl-dimethylazanium;dichloride|CCCOc1ccc(C(N)=[NH+]CC[NH+](C)C)cc1|18|251.374|-1.5941999999999965|53.66|1|3|0.5|7|1|1|18|0|0.40403368283233|0.2371740092281601|3.911384349068838|-0.3740424890992444|1|0|False|1|1
48856|N'-[2-(dimethylamino)ethyl]-4-propoxybenzenecarboximidamide|CCCOc1ccc(C(N)=NCCN(C)C)cc1|18|249.35799999999995|1.7422999999999995|50.85|3|1|0.5|7|1|1|18|0|0.591348262570875|0.4004572992946065|2.1476834259919144|-0.9340244500393|1|0|False|1|1
48857|N-[2-(diethylamino)ethyl]-N-(2,6-dimethylphenyl)acetamide|CCN(CC)CCN(C(C)=O)c1c(C)cccc1C|19|262.397|2.998140000000001|23.55|2|0|0.5625|6|1|1|19|0|0.7865756418199394|0.2342260328336963|2.194680617732661|-1.1591142142237263|1|0|False|1|1
48858|[5-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-2,2-dimethyl-1,3-dioxan-5-yl]methanol|CC1(C)OCC(CO)(Nc2nc(N3CC3)nc(N3CC3)n2)CO1|23|322.36900000000014|-0.5624999999999987|95.41|9|2|0.7857142857142857|5|4|1|23|0|0.6913993094565244|0.3335012260805227|3.098830397973833|-0.3154181723948565|1|0|False|1|1
48859|4,6-bis(aziridin-1-yl)-N-(2,2-dimethyl-1,3-dioxan-5-yl)-1,3,5-triazin-2-amine|CC1(C)OCC(Nc2nc(N3CC3)nc(N3CC3)n2)CO1|21|292.343|0.0750000000000001|75.17999999999999|8|1|0.7692307692307693|4|4|1|21|0|0.7818103115213386|0.36494816851281|2.775879865542992|-0.6818863241301286|1|0|False|1|1
48860|4,6-bis(aziridin-1-yl)-N-(2,2-dimethyl-1,3-dioxan-5-yl)-N-methyl-1,3,5-triazin-2-amine|CN(c1nc(N2CC2)nc(N2CC2)n1)C1COC(C)(C)OC1|22|306.37000000000006|0.0992999999999999|66.39|8|0|0.7857142857142857|4|4|1|22|0|0.7257537355563516|0.3081622137022549|2.992966736758005|-0.6278300908442591|1|0|False|1|1
48861|4,6-bis(aziridin-1-yl)-N-(2,2-dimethyl-1,3-dioxan-5-yl)-N-ethyl-1,3,5-triazin-2-amine|CCN(c1nc(N2CC2)nc(N2CC2)n1)C1COC(C)(C)OC1|23|320.3970000000001|0.4894000000000005|66.39|8|0|0.8|5|4|1|23|0|0.7263631915016648|0.3233784082645106|3.027014292204603|-0.6321178663133348|1|0|False|1|1
48862|[5-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-yl]methanol|COc1ccc(C2OCC(CO)(Nc3nc(N4CC4)nc(N4CC4)n3)CO2)cc1OC|31|430.46500000000026|0.4174|113.87000000000002|11|2|0.55|8|5|2|31|0|0.5679750125351998|0.4082338100322322|2.9754287036023968|-0.3585133292818708|0|0|False|1|1
48863|[5-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-2-propan-2-yl-1,3-dioxan-5-yl]methanol|CC(C)C1OCC(CO)(Nc2nc(N3CC3)nc(N3CC3)n2)CO1|24|336.39600000000013|-0.3164999999999989|95.41|9|2|0.8|6|4|1|24|0|0.6778176057530146|0.3428648410838479|3.2913779245411083|-0.362570937289925|1|0|False|1|1
48864|[5-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(furan-2-yl)-1,3-dioxan-5-yl]methanol|OCC1(Nc2nc(N3CC3)nc(N3CC3)n2)COC(c2ccco2)OC1|26|360.3740000000001|-0.0067999999999992|108.55|10|2|0.5625|6|5|2|26|0|0.6829625289241822|0.4364880116814463|3.2113999510021225|-0.6255028752875614|1|0|False|1|1
48865|1-cyano-2-(2-ethoxyethyl)-3-pyridin-3-ylguanidine|CCOCCN=C(NC#N)Nc1cccnc1|17|233.27500000000003|0.9566799999999996|82.33|4|2|0.3636363636363636|5|1|1|17|0|0.2600703891179324|0.4800674510070543|2.6890527670838846|-1.6306017969684472|1|0|False|1|1
48866|1-cyano-2-[2-(diethylamino)ethyl]-3-pyridin-3-ylguanidine|CCN(CC)CCN=C(NC#N)Nc1cccnc1|19|260.345|1.2619799999999994|76.34|4|2|0.4615384615384615|6|1|1|19|0|0.3484140372668216|0.5026309908231109|2.7094668922424656|-1.7061305772365587|1|0|False|1|1
48867|1-cyano-2-(4-methylpentan-2-yl)-3-pyridin-4-ylguanidine|CC(C)CC(C)N=C(NC#N)Nc1ccncc1|18|245.33000000000004|2.35478|73.1|3|2|0.4615384615384615|4|1|1|18|2|0.3694575157766952|0.4193070689992638|3.288096958449736|-1.1242179436423554|1|0|False|1|1
48868|1-cyano-2-(3-methylpentan-2-yl)-3-pyridin-4-ylguanidine|CCC(C)C(C)N=C(NC#N)Nc1ccncc1|18|245.33000000000004|2.35478|73.1|3|2|0.4615384615384615|4|1|1|18|4|0.3694575157766952|0.4193070689992638|3.653988855603755|-1.0796319995978554|1|0|False|1|1
48869|1-cyano-2-(2-methylpentan-3-yl)-3-pyridin-4-ylguanidine|CCC(N=C(NC#N)Nc1ccncc1)C(C)C|18|245.33|2.35478|73.1|3|2|0.4615384615384615|4|1|1|18|2|0.3694575157766952|0.4193070689992638|3.428895727680504|-1.0368012220911664|1|0|False|1|1
48870|1-cyano-2-(2,4-dimethylpentan-3-yl)-3-pyridin-4-ylguanidine|CC(C)C(N=C(NC#N)Nc1ccncc1)C(C)C|19|259.357|2.6007800000000003|73.1|3|2|0.5|4|1|1|19|0|0.3771156476553561|0.4269161880214892|3.0919137364239244|-1.0820417678457892|1|0|False|1|1
48871|1-cyano-2-(1-cyclopropylethyl)-3-pyridin-4-ylguanidine|CC(N=C(NC#N)Nc1ccncc1)C1CC1|17|229.287|1.7186800000000002|73.1|3|2|0.4166666666666667|3|2|1|17|2|0.3580464300596364|0.3872707783103241|3.3076023450676084|-1.050329250796553|1|0|False|1|1
48872|1-cyano-2-(dicyclopropylmethyl)-3-pyridin-4-ylguanidine|N#CNC(=NC(C1CC1)C1CC1)Nc1ccncc1|19|255.325|2.1087799999999994|73.1|3|2|0.5|4|3|1|19|0|0.3738720146899171|0.4224265160715441|3.147436123011696|-1.041260580046005|1|0|False|1|1
48873|1-cyano-2-cyclohexyl-3-pyridin-4-ylguanidine|N#CNC(=NC1CCCCC1)Nc1ccncc1|18|243.314|2.25288|73.1|3|2|0.4615384615384615|2|2|1|18|0|0.3614691634633802|0.3669857683092932|2.6612787061080247|-1.022282247585255|1|0|False|1|1
48874|1-cyano-2-(3-methylpentan-3-yl)-3-pyridin-4-ylguanidine|CCC(C)(CC)N=C(NC#N)Nc1ccncc1|18|245.33000000000004|2.4988800000000007|73.1|3|2|0.4615384615384615|4|1|1|18|0|0.3697831679109652|0.4200327996882098|3.2013868106073|-1.1794506563966616|1|0|False|1|1
48875|1-cyano-2-(1-phenylethyl)-3-pyridin-4-ylguanidine|CC(N=C(NC#N)Nc1ccncc1)c1ccccc1|20|265.32000000000005|2.6813800000000008|73.1|3|2|0.1333333333333333|3|2|2|20|2|0.3871290910493529|0.5761279146658946|2.92768677082008|-1.1983740431917198|1|0|False|1|1
48876|1-cyano-2-cyclohexyl-3-pyridin-2-ylguanidine|N#CNC(=NC1CCCCC1)Nc1ccccn1|18|243.314|2.25288|73.1|3|2|0.4615384615384615|2|2|1|18|0|0.3614691634633802|0.3669857683092932|2.664478996383787|-1.0117359919166995|1|0|False|1|1
48877|2-tert-butyl-1-(5-chloropyridin-2-yl)-3-cyanoguanidine|CC(C)(C)N=C(NC#N)Nc1ccc(Cl)cn1|17|251.72100000000003|2.3720800000000004|73.1|3|2|0.3636363636363636|1|1|1|17|0|0.3478647943526997|0.3452464896604734|2.8413435049174787|-1.655297567894171|1|0|False|1|1
48878|2-tert-butyl-1-hydroxy-3-pyridin-3-ylguanidine|CC(C)(C)N=C(NO)Nc1cccnc1|15|208.265|1.6268|69.54|3|3|0.4|1|1|1|15|0|0.3724934785768393|0.2945342237138268|2.709358259516863|-1.26406492261172|1|0|False|1|1
48879|1-hydroxy-2-(2-methylbutan-2-yl)-3-pyridin-3-ylguanidine|CCC(C)(C)N=C(NO)Nc1cccnc1|16|222.29200000000003|2.0169|69.54|3|3|0.4545454545454545|3|1|1|16|0|0.4155183570983637|0.3487900876950178|2.9006883354881925|-1.0238504031558626|1|0|False|1|1
48881|N-[N'-(2-methylbutan-2-yl)-N-pyridin-3-ylcarbamimidoyl]formamide|CCC(C)(C)N=C(NC=O)Nc1cccnc1|17|234.30300000000005|1.7841000000000002|66.38|3|2|0.4166666666666667|4|1|1|17|0|0.4739017814586324|0.4077178310508058|3.055796860072962|-0.756121982229047|1|0|False|1|1
48882|2-(2-methylbutan-2-yl)-1-pyrazin-2-yl-3-pyridin-3-ylguanidine|CCC(C)(C)N=C(Nc1cccnc1)Nc1cnccn1|21|284.367|2.940200000000001|75.09|4|2|0.3333333333333333|4|2|2|21|0|0.6666502705369118|0.7223720198138714|2.795102081970631|-1.1581914283584718|1|0|False|1|1
48884|2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine|CCC(C)(C)N=C(Nc1cccnc1)Nc1ncccn1|21|284.367|2.940200000000001|75.09|4|2|0.3333333333333333|4|2|2|21|0|0.6666502705369118|0.7223720198138714|2.7063251588937085|-1.307486165480805|1|0|False|1|1
48885|1-tert-butyl-3-cyano-2-(pyridin-2-ylmethyl)guanidine|CC(C)(C)NC(=NCc1ccccn1)NC#N|17|231.30300000000005|1.39638|73.1|3|2|0.4166666666666667|2|1|1|17|0|0.3490480337242582|0.357131781596926|2.8120043887145343|-1.4219134971961116|1|0|False|1|1
48886|1-tert-butyl-3-cyano-2-(2-pyridin-2-ylethyl)guanidine|CC(C)(C)NC(=NCCc1ccccn1)NC#N|18|245.33000000000004|1.43888|73.1|3|2|0.4615384615384615|3|1|1|18|0|0.3656184562069048|0.3918528986735665|2.793459733684223|-1.4401706539275168|1|0|False|1|1
48891|11-methylbenzo[c]acridine|Cc1cccc2cc3ccc4ccccc4c3nc12|19|243.309|4.849620000000003|12.89|1|0|0.0555555555555555|0|4|4|19|0|0.3176072102873962|0.1765212575307966|1.886953339128912|-0.5303846098540105|1|0|False|1|1
48896|dibenzyl-(2-hydroxy-2-phenylethyl)azanium;chloride|OC(C[NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1|24|318.44|3.005300000000001|24.67|1|2|0.1818181818181818|7|3|3|24|2|0.6876142323577249|0.3924464040570505|3.1768416170545564|-0.0375645032330041|1|0|False|1|1
48897|2-(dibenzylamino)-1-phenylethanol|OC(CN(Cc1ccccc1)Cc1ccccc1)c1ccccc1|24|317.432|4.422400000000003|23.47|2|1|0.1818181818181818|7|3|3|24|2|0.6969688649763778|0.4612326730859653|2.12486740253668|-0.6834145294690873|1|0|False|1|1
48898|1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol|COc1ccc(C(O)C(C)C)cc1OC|15|210.273|2.3932|38.69|3|1|0.5|4|1|1|15|2|0.8289109228923546|0.3509654597941919|2.2539869589540444|0.4430609326010867|1|0|False|1|1
48905|2-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]propanoic acid|CC(C(=O)O)c1ccc2nc(-c3ccc(F)cc3)oc2c1|21|285.274|3.822000000000002|63.33|3|1|0.125|3|3|3|21|2|0.794148684143279|0.6344423832646426|2.4828945401129374|-1.1013460651896811|1|0|False|1|1
48909|2-(4-aminobenzoyl)oxyethyl-octan-2-ylazanium;3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate|CCCCCCC(C)[NH2+]CCOC(=O)c1ccc(N)cc1|21|293.431|2.3479|68.92999999999999|3|2|0.5882352941176471|10|1|1|21|2|0.395109630659572|0.3482637675747658|3.3630992337244088|0.0615644732935571|1|0|False|1|1
48917|2-benzoyloxyethyl-benzyl-methylazanium;chloride|C[NH+](CCOC(=O)c1ccccc1)Cc1ccccc1|20|270.352|1.5583000000000002|30.74|2|1|0.2352941176470588|6|2|2|20|2|0.8075841774476581|0.4150759804509407|3.133984914056155|-0.193620429295505|1|0|False|1|1
48919|3-benzoyloxypropyl-benzyl-methylazanium;chloride|C[NH+](CCCOC(=O)c1ccccc1)Cc1ccccc1|21|284.379|1.9484|30.74|2|1|0.2777777777777778|7|2|2|21|2|0.6221282014098316|0.4234517862276798|3.133139125147241|-0.1636217802742904|1|0|False|1|1
48922|3,5-diformamido-2,4,6-triiodobenzoic acid|O=CNc1c(I)c(NC=O)c(I)c(C(=O)O)c1I|18|585.8610000000001|2.3352|95.5|3|3|0.0|5|1|1|18|0|0.3653258620879975|0.4427014550673371|3.49593686625378|0.1074854996294389|0|0|False|1|1
48946|2-benzoyloxyethyl-methyl-(2-phenylethyl)azanium;chloride|C[NH+](CCOC(=O)c1ccccc1)CCc1ccccc1|21|284.379|1.6008000000000004|30.74|2|1|0.2777777777777778|7|2|2|21|2|0.7830183665764057|0.4209050120488398|3.121826136496547|-0.1807801301798333|1|0|False|1|1
48948|3-benzoyloxypropyl-methyl-(2-phenylethyl)azanium;chloride|C[NH+](CCCOC(=O)c1ccccc1)CCc1ccccc1|22|298.406|1.9909|30.74|2|1|0.3157894736842105|8|2|2|22|2|0.5967019325597532|0.4159169877828277|3.1245605627214994|-0.1527287060739318|1|0|False|1|1
48950|3-benzoyloxypropyl-methyl-(4-phenylbutyl)azanium;chloride|C[NH+](CCCCc1ccccc1)CCCOC(=O)c1ccccc1|24|326.46|2.771100000000001|30.74|2|1|0.3809523809523809|10|2|2|24|2|0.5375242976096302|0.3432548965284759|3.1296815891950924|-0.0901468083415208|1|0|False|1|1
48952|2-benzoyloxyethyl-methyl-(3-phenylpropyl)azanium;chloride|C[NH+](CCCc1ccccc1)CCOC(=O)c1ccccc1|22|298.40599999999995|1.990899999999999|30.74|2|1|0.3157894736842105|8|2|2|22|2|0.755675397377815|0.4159169877828277|3.1188165723368853|-0.1543562758192954|1|0|False|1|1
48954|3-benzoyloxypropyl-methyl-(3-phenylpropyl)azanium;chloride|C[NH+](CCCOC(=O)c1ccccc1)CCCc1ccccc1|23|312.433|2.381|30.74|2|1|0.35|9|2|2|23|2|0.5691745937246514|0.3773043770825143|3.1244309035946856|-0.1370141848472391|1|0|False|1|1
48969|dimethyl-[3-[4-(2-phenylethoxy)benzoyl]oxypropyl]azanium;chloride|C[NH+](C)CCCOC(=O)c1ccc(OCCc2ccccc2)cc1|24|328.432|1.9995000000000005|39.97|3|1|0.35|9|2|2|24|0|0.5652863361266938|0.4993909615630696|2.5634836401104195|-0.2485387538865208|1|0|False|1|1
48974|diethyl-[2-(2-hydroxy-3-methylbenzoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1cccc(C)c1O|18|252.334|0.7821200000000004|50.97|3|2|0.5|6|1|1|18|0|0.7357449030110944|0.4000805917973171|3.351579319241522|-0.16474307649845|1|0|False|1|1
48986|1-benzoyloxybutan-2-yl(propan-2-yl)azanium;chloride|CCC(COC(=O)c1ccccc1)[NH2+]C(C)C|17|236.335|1.5938|42.91|2|1|0.5|6|1|1|17|2|0.7622590461411863|0.3084227057871782|3.381361469453859|-0.1986621704595511|1|0|False|1|1
49002|1-benzoyloxybutan-2-yl(cyclopentyl)azanium;chloride|CCC(COC(=O)c1ccccc1)[NH2+]C1CCCC1|19|262.373|2.128|42.91|2|1|0.5625|6|2|1|19|2|0.7980746865587947|0.320016021835245|3.5345176088494705|-0.1400381833950721|1|0|False|1|1
49004|(2-benzoyloxy-2-methylpropyl)-cyclopentylazanium;chloride|CC(C)(C[NH2+]C1CCCC1)OC(=O)c1ccccc1|19|262.373|2.1279999999999992|42.91|2|1|0.5625|5|2|1|19|0|0.8260605035982412|0.3173334962426336|3.141995097370672|-0.0086121909647789|1|0|False|1|1
49006|2-benzoyloxypropyl(cyclopentyl)azanium;chloride|CC(C[NH2+]C1CCCC1)OC(=O)c1ccccc1|18|248.346|1.737899999999999|42.91|2|1|0.5333333333333333|5|2|1|18|2|0.8065361390733045|0.3105994232719265|3.496234473242634|-0.1060518347550333|1|0|False|1|1
49008|1-benzoyloxypropan-2-yl(cyclopentyl)azanium;chloride|CC(COC(=O)c1ccccc1)[NH2+]C1CCCC1|18|248.34599999999995|1.7379|42.91|2|1|0.5333333333333333|5|2|1|18|2|0.8065361390733045|0.3105994232719265|3.4333116921775453|-0.1467616538911039|1|0|False|1|1
49012|2-benzoyloxyethyl(dibenzyl)azanium;chloride|O=C(OCC[NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1|26|346.45000000000005|3.128700000000002|30.74|2|1|0.1739130434782608|8|3|3|26|0|0.6354491676365032|0.4861401042622787|2.697435083869255|-0.1647691763028961|1|0|False|1|1
49014|3,5-bis(butanoylamino)-2,4,6-triiodobenzoic acid|CCCC(=O)Nc1c(I)c(NC(=O)CCC)c(I)c(C(=O)O)c1I|24|670.0230000000001|4.675800000000003|95.5|3|3|0.4|7|1|1|24|0|0.3680272145298212|0.4131369895333823|2.6990525842097988|-0.285419779200329|0|0|False|1|1
49028|3-(4-butoxy-3-methylbenzoyl)oxypropyl-dimethylazanium;chloride|CCCCOc1ccc(C(=O)OCCC[NH+](C)C)cc1C|21|294.415|1.86532|39.97|3|1|0.5882352941176471|9|1|1|21|0|0.558128951437297|0.3405447340605198|2.8516788989467585|-0.3994704452016571|1|0|False|1|1
49048|1-benzoyloxybutan-2-yl(cyclohexyl)azanium;chloride|CCC(COC(=O)c1ccccc1)[NH2+]C1CCCCC1|20|276.40000000000003|2.5181000000000004|42.91|2|1|0.5882352941176471|6|2|1|20|2|0.8113239381756011|0.3265660412484225|3.4834737734726|-0.1504327482752685|1|0|False|1|1
49050|(2-benzoyloxy-2-methylpropyl)-cyclohexylazanium;chloride|CC(C)(C[NH2+]C1CCCCC1)OC(=O)c1ccccc1|20|276.4|2.5181000000000004|42.91|2|1|0.5882352941176471|5|2|1|20|0|0.839774362272385|0.3238286102963632|3.0882906941768624|-0.0255780554664899|1|0|False|1|1
49079|2,4,6-triiodo-3,5-bis(pentanoylamino)benzoic acid|CCCCC(=O)Nc1c(I)c(NC(=O)CCCC)c(I)c(C(=O)O)c1I|26|698.0770000000002|5.456000000000004|95.5|3|3|0.4705882352941176|9|1|1|26|0|0.2992495496020046|0.3426551962471962|2.647000058025533|-0.2344372184844577|0|0|False|1|1
49082|[3-(4-ethoxybenzoyl)oxy-2,2-dimethylpropyl]-diethylazanium;chloride|CCOc1ccc(C(=O)OCC(C)(C)C[NH+](CC)CC)cc1|22|308.442|2.193|39.97|3|1|0.6111111111111112|9|1|1|22|0|0.7109922669791037|0.3473986380337349|3.103308741802141|-0.3803834376810954|1|0|False|1|1
49084|3-(4-ethoxybenzoyl)oxypropyl-diethylazanium;chloride|CCOc1ccc(C(=O)OCCC[NH+](CC)CC)cc1|20|280.3879999999999|1.5568999999999995|39.97|3|1|0.5625|9|1|1|20|0|0.5510367513519536|0.3335873476706637|2.9818622239628656|-0.4879466420738549|1|0|False|1|1
49092|1-(3,4-dimethoxyphenyl)-2-methylbutan-1-one|CCC(C)C(=O)c1ccc(OC)c(OC)c1|16|222.284|2.9326000000000016|35.53|3|0|0.4615384615384615|5|1|1|16|2|0.7184361485947997|0.3004011680117318|2.184360311920642|0.2639299702580124|1|0|False|1|1
49111|[2-(dimethylcarbamoyloxy)naphthalen-1-yl]methyl-dimethylazanium;chloride|CN(C)C(=O)Oc1ccc2ccccc2c1C[NH+](C)C|20|273.356|1.5447|33.980000000000004|2|1|0.3125|3|2|2|20|0|0.9203003834570967|0.3916242676504499|3.040582368818012|-0.3565687114654399|1|0|False|1|1
49115|[3-(dimethylcarbamoyloxy)phenyl]-dimethylazanium;chloride|CN(C)C(=O)Oc1cccc([NH+](C)C)c1|15|209.269|0.5229999999999999|33.980000000000004|2|1|0.3636363636363636|2|1|1|15|0|0.7703321004157746|0.2346367491837642|3.5237796572654547|-0.6280825265594534|1|0|False|1|1
49118|diaminomethylidene-[2-(dimethylcarbamoyloxy)phenyl]azanium;nitrate|CN(C)C(=O)Oc1ccccc1[NH+]=C(N)N|16|223.256|-1.2674999999999983|95.55|2|3|0.2|2|1|1|16|0|0.4301982894114985|0.2429902065085189|3.398430049588045|-0.5219152913438124|1|0|False|1|1
49123|[4-(dimethylcarbamoyloxy)phenyl]-methyl-pyridin-2-ylazanium;chloride|CN(C)C(=O)Oc1ccc([NH+](C)c2ccccn2)cc1|20|272.328|1.6199|46.870000000000005|3|1|0.2|3|2|2|20|2|0.9233131841014935|0.5214060050436109|3.8394801300470593|-0.6856265669766399|1|0|False|1|1
49159|5-[(E)-but-2-enyl]-2-hydroxy-5-phenyl-1,3-diazinane-4,6-dione|CC=CCC1(c2ccccc2)C(=O)NC(O)NC1=O|19|260.293|0.4124999999999998|78.43|3|3|0.2857142857142857|3|2|1|19|0|0.5439380997382659|0.3528467290088116|3.283998725817696|0.6545612634618581|1|0|False|1|1
49169|5-(2-butoxyethyl)-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|CCCCOCCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O|24|332.40000000000003|2.1784|84.5|4|2|0.5|9|2|1|24|0|0.536084418668084|0.4711989756877981|2.524688912587303|-0.1270030660780916|1|0|False|1|1
49180|5-butyl-5-ethyl-1-phenyl-1,3-diazinane-2,4,6-trione|CCCCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O|21|288.34700000000004|2.8560000000000008|66.48|3|1|0.4375|5|2|1|21|2|0.8471453332275884|0.4433968515996463|2.764038468539857|-0.4252710020376096|1|0|False|1|1
49210|5-butyl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|CCCCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O|21|288.34700000000004|2.1617999999999995|75.27000000000001|3|2|0.4375|6|2|1|21|0|0.7876295040619727|0.4532323627782275|2.3819520950084403|0.0431325667605142|1|0|False|1|1
49212|5-butan-2-yl-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|CCC(C)C1(CCc2ccccc2)C(=O)NC(=O)NC1=O|21|288.34700000000004|2.0177|75.27000000000001|3|2|0.4375|5|2|1|21|2|0.8138825244735793|0.4484742042960766|3.039300007001396|0.2238263466996334|1|0|False|1|1
49256|5-ethyl-5-(2-phenoxyethyl)-1,3-diazinane-2,4,6-trione|CCC1(CCOc2ccccc2)C(=O)NC(=O)NC1=O|20|276.29200000000003|1.2178999999999998|84.5|4|2|0.3571428571428571|5|2|1|20|0|0.7918201655216666|0.5048370583045524|2.4062059052815474|-0.2198939151025399|1|0|False|1|1
49258|5-ethyl-5-(3-phenoxypropyl)-1,3-diazinane-2,4,6-trione|CCC1(CCCOc2ccccc2)C(=O)NC(=O)NC1=O|21|290.319|1.6079999999999997|84.5|4|2|0.4|6|2|1|21|0|0.6154944906256559|0.5209179914066472|2.3604858629354304|-0.242273881845419|1|0|False|1|1
49260|5-ethyl-5-(6-phenylhexyl)-1,3-diazinane-2,4,6-trione|CCC1(CCCCCCc2ccccc2)C(=O)NC(=O)NC1=O|23|316.4010000000001|2.942|75.27000000000001|3|2|0.5|8|2|1|23|0|0.5717403836561131|0.4543870661260684|2.340208648713478|0.1899191237118609|1|0|False|1|1
49292|5-hexyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O|21|288.34700000000004|2.2608|75.27000000000001|3|2|0.4375|6|2|1|21|0|0.6225229280028041|0.4538521920830021|2.3937635682809297|0.2003662734510142|1|0|False|1|1
49321|5-(2-methylprop-2-enyl)-5-phenyl-1,3-diazinane-2,4,6-trione|C=C(C)CC1(c2ccccc2)C(=O)NC(=O)NC1=O|19|258.277|1.2565999999999995|75.27000000000001|3|2|0.2142857142857142|3|2|1|19|0|0.6327029489469171|0.3962377278435161|2.6947794168972976|0.1287270942663841|1|0|False|1|1
49332|5-(1-phenylethyl)-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|CC(c1ccccc1)C1(CCc2ccccc2)C(=O)NC(=O)NC1=O|25|336.391|2.7753|75.27000000000001|3|2|0.25|5|3|2|25|2|0.8245585387675914|0.6719962269414833|2.893314437106836|0.074258403872212|1|0|False|1|1
49333|5-(3-methylbut-2-enyl)-5-phenyl-1,3-diazinane-2,4,6-trione|CC(C)=CCC1(c2ccccc2)C(=O)NC(=O)NC1=O|20|272.30400000000003|1.6466999999999996|75.27000000000001|3|2|0.2666666666666666|3|2|1|20|0|0.6486064964426012|0.4054140568932461|2.693922508678151|0.6163637054876652|1|0|False|1|1
49335|N-[4-(2-pyridin-1-ium-4-ylethylsulfonyl)phenyl]acetamide;chloride|CC(=O)Nc1ccc(S(=O)(=O)CCc2cc[nH+]cc2)cc1|21|305.379|1.4754999999999998|77.38|3|1|0.2|5|2|2|21|0|0.9085250045968776|0.6307247151524022|3.0293208042652857|-1.3273797578322|1|0|False|1|1
49336|N-[4-(2-pyridin-4-ylethylsulfonyl)phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)CCc2ccncc2)cc1|21|304.371|2.0564|76.13|4|1|0.2|5|2|2|21|0|0.9170162700052328|0.7391517210664711|1.9213891223878417|-1.6215966104505235|1|0|False|1|1
49337|2-(4-methoxyphenyl)sulfonylethyl-methylazanium;chloride|C[NH2+]CCS(=O)(=O)c1ccc(OC)cc1|15|230.309|-0.3378999999999992|59.98|3|1|0.4|5|1|1|15|0|0.752719464895493|0.3861739891050044|2.8779233627063547|-1.1446754092339864|1|0|False|1|1
49338|2-(4-methoxyphenyl)sulfonyl-N-methylethanamine|CNCCS(=O)(=O)c1ccc(OC)cc1|15|229.301|0.6882999999999995|55.400000000000006|4|1|0.4|5|1|1|15|0|0.8067513888094154|0.4514237636733965|1.834740623494348|-1.072834084258053|1|0|False|1|1
49339|benzyl-[2-(4-methoxyphenyl)sulfonylethyl]azanium;chloride|COc1ccc(S(=O)(=O)CC[NH2+]Cc2ccccc2)cc1|21|306.407|1.2325000000000002|59.98|3|1|0.25|7|2|2|21|0|0.7828628202945372|0.6172321302965839|2.699427466586016|-0.9067798340768476|1|0|False|1|1
49340|N-benzyl-2-(4-methoxyphenyl)sulfonylethanamine|COc1ccc(S(=O)(=O)CCNCc2ccccc2)cc1|21|305.399|2.2587|55.400000000000006|4|1|0.25|7|2|2|21|0|0.7972977307585587|0.7174649844272943|1.7078859281244778|-1.338109713186895|1|0|False|1|1
49341|2-(4-methoxyphenyl)sulfonylethyl-dimethylazanium;chloride|COc1ccc(S(=O)(=O)CC[NH+](C)C)cc1|16|244.336|-0.3865999999999987|47.81|3|1|0.4545454545454545|5|1|1|16|0|0.767470592006782|0.3720278041138458|3.012421820607724|-0.9602167389928|1|0|False|1|1
49342|2-(4-methoxyphenyl)sulfonyl-N,N-dimethylethanamine|COc1ccc(S(=O)(=O)CCN(C)C)cc1|16|243.328|1.0304999999999995|46.61000000000001|4|0|0.4545454545454545|5|1|1|16|0|0.7746953600131548|0.371397969343935|1.8260769189977069|-1.3505056473524253|1|0|False|1|1
49347|2-benzoyloxyethyl-methyl-(4-phenylbutyl)azanium;chloride|C[NH+](CCCCc1ccccc1)CCOC(=O)c1ccccc1|23|312.433|2.381|30.74|2|1|0.35|9|2|2|23|2|0.5691745937246514|0.3773043770825142|3.1216575396452013|-0.1046971833362826|1|0|False|1|1
49351|3,5-diacetamidobenzoic acid|CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O)c1|17|236.227|1.3016|95.5|3|3|0.1818181818181818|3|1|1|17|0|0.7366319807881108|0.3444330264659597|1.7772604279944009|-0.7722740480041647|1|0|False|1|1
49354|(5aS,6aR,12aS,13aR)-4,8-dimethoxy-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one|COc1cccc2c1OC1C(C2)C(=O)C2Cc3cccc(OC)c3OC2C1(C)C|29|394.46700000000016|3.852300000000003|53.99000000000001|5|0|0.4583333333333333|2|5|2|29|8|0.7744223038691282|0.5799295862672128|3.92723652227166|0.663038216179293|1|0|False|1|1
49359|5-(2-methoxyethyl)-5-phenyl-1,3-diazinane-2,4,6-trione|COCCC1(c2ccccc2)C(=O)NC(=O)NC1=O|19|262.265|0.3269000000000001|84.5|4|2|0.3076923076923077|4|2|1|19|0|0.7656090071421923|0.4754904262362768|2.5395276082560123|-0.0274477845903526|1|0|False|1|1
49361|5-ethyl-5-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione|CCC1(CCCCc2ccccc2)C(=O)NC(=O)NC1=O|21|288.34700000000004|2.1617999999999995|75.27000000000001|3|2|0.4375|6|2|1|21|0|0.6219337679189828|0.4532323627782275|2.334079604786797|0.1572250076120381|1|0|False|1|1
49363|5-ethyl-5-(3-phenylpropyl)-1,3-diazinane-2,4,6-trione|CCC1(CCCc2ccccc2)C(=O)NC(=O)NC1=O|20|274.32000000000005|1.7716999999999996|75.27000000000001|3|2|0.4|5|2|1|20|0|0.803469357874775|0.4399291111500023|2.341099311874954|0.03926456171954|1|0|False|1|1
49369|5-ethyl-1-phenyl-5-propyl-1,3-diazinane-2,4,6-trione|CCCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O|20|274.32000000000005|2.4659000000000004|66.48|3|1|0.4|4|2|1|20|2|0.8575880484865273|0.4244527793859383|2.7836216635135944|-0.4797562703892399|1|0|False|1|1
49375|5-(2-methylpropyl)-5-(2-phenylethyl)-1,3-diazinane-2,4,6-trione|CC(C)CC1(CCc2ccccc2)C(=O)NC(=O)NC1=O|21|288.34700000000004|2.0177|75.27000000000001|3|2|0.4375|5|2|1|21|0|0.8138825244735793|0.4484742042960766|2.493607811413602|0.1493503571134428|1|0|False|1|1
49378|1-(3,4-dihydroxyphenyl)-2-ethyl-3-methylbutan-1-one|CCC(C(=O)c1ccc(O)c(O)c1)C(C)C|16|222.284|2.9627000000000026|57.53|3|2|0.4615384615384615|4|1|1|16|2|0.607918274103682|0.3991478093468285|2.723825172641318|0.8211984544590438|1|0|True|1|1
49379|[4-(2,5-dimethoxyphenyl)-4-hydroxybutan-2-yl]-diethylazanium;chloride|CC[NH+](CC)C(C)CC(O)c1cc(OC)ccc1OC|20|282.404|1.4405|43.13000000000001|3|2|0.625|8|1|1|20|4|0.7580980071033898|0.3877123660935913|3.9476272762853286|-0.0787135605520749|1|0|False|1|1
49380|3-(diethylamino)-1-(2,5-dimethoxyphenyl)butan-1-ol|CCN(CC)C(C)CC(O)c1cc(OC)ccc1OC|20|281.396|2.857600000000001|41.93000000000001|4|1|0.625|8|1|1|20|4|0.7953632852498158|0.4497635126375349|2.985417019875072|-0.608246518114825|1|0|False|1|1
49381|3-fluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[c][1]benzazepine|CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1|23|309.3880000000001|3.055600000000002|18.84|3|0|0.3157894736842105|0|4|2|23|0|0.7446866867853986|0.3085004269539463|2.3380972930656814|-0.8463716884667305|1|0|False|1|1
49384|2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide|Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl|19|277.755|2.729440000000001|38.13|3|0|0.2857142857142857|4|2|2|19|0|0.8061720118928043|0.4462707564136218|2.6352959681979566|-1.8334131097956217|1|0|False|1|1
49388|9H-fluoren-2-ylcarbamic acid|O=C(O)Nc1ccc2c(c1)Cc1ccccc1-2|17|225.247|3.347700000000001|49.33|1|2|0.0714285714285714|1|3|2|17|0|0.6668292833829664|0.304702137039198|1.895487303975564|-0.4809747005465824|1|0|False|1|1
49389|2-chloro-N-(9H-fluoren-2-yl)-N-hydroxyacetamide|O=C(CCl)N(O)c1ccc2c(c1)Cc1ccccc1-2|19|273.71900000000005|3.2188000000000017|40.540000000000006|2|1|0.1333333333333333|2|3|2|19|0|0.4424050756882378|0.3872151939465995|2.5080284307040035|-0.4384380679335736|1|0|False|1|1
49390|N-(9H-fluoren-2-yl)-2,2,2-trifluoro-N-hydroxyacetamide|O=C(N(O)c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F|21|293.244|3.542300000000002|40.540000000000006|2|1|0.1333333333333333|1|3|2|21|0|0.5504452693171208|0.3691498857735372|2.5850903047823017|-0.5035228418129475|1|0|False|1|1
49391|magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-3-yl)disulfanyl]pyridin-1-ium;sulfate|[O-][n+]1cccc(SSc2cccc[n+]2[O-])c1|16|252.32|1.7527999999999997|53.88|4|0|0.0|3|2|2|16|0|0.4742528318025517|0.5152293136535999|3.557237104110873|-0.4196374060629624|1|0|False|1|1
49392|1-oxido-2-[(1-oxidopyridin-1-ium-3-yl)disulfanyl]pyridin-1-ium|[O-][n+]1cccc(SSc2cccc[n+]2[O-])c1|16|252.32|1.7527999999999997|53.88|4|0|0.0|3|2|2|16|0|0.4742528318025517|0.5152293136535999|3.557237104110873|-0.4196374060629624|1|0|False|1|1
49393|(2S,5R)-2-(6-nitroindol-1-yl)oxyoxane-3,4,5-triol|O=[N+]([O-])c1ccc2ccn(OC3OCC(O)C(O)C3O)c2c1|22|310.262|-0.5829000000000002|127.22|8|3|0.3846153846153846|3|3|2|22|8|0.5108206992067887|0.4121935684302581|3.9414525687390247|0.3657708381390682|1|0|False|1|1
49395|1-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)piperidine|CN1CCCC(C=C2c3ccccc3CCc3ccccc32)C1|23|303.44900000000007|4.558700000000004|3.24|1|0|0.3636363636363636|1|4|2|23|2|0.7463284481869225|0.2944317935881578|2.891144880092288|-0.0965598922683956|1|0|True|1|1
49396|1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine|C(CCN1CCCCC1)=C1c2ccccc2CCc2ccccc21|24|317.476|5.0929000000000055|3.24|1|0|0.391304347826087|3|4|2|24|0|0.7616559380475941|0.3464848620965062|2.1660270347592494|-0.2397728416743417|0|0|True|1|1
49397|2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)piperidine|c1ccc2c(c1)CCc1ccccc1C2CC1CCCCN1|22|291.43800000000005|4.449300000000003|12.03|1|1|0.4285714285714285|2|4|2|22|2|0.8617337046922187|0.2508621505552832|2.832310344190031|0.3311533059142135|1|0|False|1|1
49399|3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N,2-trimethylpropan-1-amine|CC(C=C1c2ccccc2C=Cc2ccc(Cl)cc21)CN(C)C|23|323.8670000000001|5.453200000000006|3.24|1|0|0.238095238095238|3|3|2|23|2|0.6188971808068605|0.3483959777262271|3.152026749218635|-0.2140051186331565|0|0|False|1|1
49401|N-methoxy-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine|CON(C)CCC=C1c2ccccc2CCc2ccccc21|22|293.41|4.100200000000004|12.47|2|0|0.3|4|3|2|22|0|0.7869375504470019|0.2899456126656587|2.51651278026368|0.0004748443018227|1|0|True|1|1
49402|N,N,2,2-tetramethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine|CN(C)CC(C)(C)C=C1c2ccccc2CCc2ccccc21|23|305.465|4.804700000000005|3.24|1|0|0.3636363636363636|3|3|2|23|0|0.7867183894523893|0.3422144564118206|2.573230897234188|-0.2528534099973434|1|0|True|1|1
49403|N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine|CC(C=C1c2ccccc2CCc2ccccc21)CN(C)C|22|291.438|4.414600000000004|3.24|1|0|0.3333333333333333|3|3|2|22|2|0.8091635007515227|0.3370636413641612|2.849422032501721|-0.132964894555518|1|0|True|1|1
49404|3-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine|COc1cc2c(cc1OC)C(=CCCN(C)C)c1ccccc1C=C2|25|335.447|4.571000000000004|21.700000000000003|3|0|0.2727272727272727|5|3|2|25|0|0.6815465421586302|0.4289726930276873|2.519695873229729|0.294423023235168|1|0|False|1|1
49406|N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propan-1-amine|CN(C)CCC=C1c2ccccc2C=Cc2ccc(S(C)(=O)=O)cc21|25|353.4870000000001|3.957300000000002|37.38|3|0|0.238095238095238|4|3|2|25|0|0.7124408934358694|0.4833925103504417|2.598829038374445|-0.4809869927408799|1|0|False|1|1
49407|2-[2-(4-methylpiperazin-1-yl)ethyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|CN1CCN(CCC2(O)c3ccccc3CCc3ccccc32)CC1|25|336.4790000000001|2.6586000000000007|26.71|3|1|0.4545454545454545|3|4|2|25|0|0.9334394732208928|0.4921604676485332|2.3583778958183714|-0.141278675933076|1|0|False|1|1
49408|2-[2-(1-methylpiperidin-2-yl)ethyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|CN1CCCCC1CCC1(O)c2ccccc2CCc2ccccc21|25|335.4910000000001|4.285600000000004|23.47|2|1|0.4782608695652174|3|4|2|25|2|0.9045410031997916|0.3929230830249662|2.946143137443736|0.2743047222494201|1|0|False|1|1
49409|2-[(1-methylpyrrolidin-3-yl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|CN1CCC(CC2(O)c3ccccc3CCc3ccccc32)C1|23|307.43700000000007|3.3629000000000024|23.47|2|1|0.4285714285714285|2|4|2|23|2|0.9194008217190172|0.3524667499519724|2.948365691195145|0.1068461353238173|1|0|False|1|1
49421|1-methyl-3-(6-tricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13-hexaenylmethyl)pyrrolidine|CN1CCC(Cc2ccc3c(c2)CC=CC2=C(CCC=C2)C3)C1|23|305.46500000000003|4.482200000000004|3.24|1|0|0.4545454545454545|2|4|1|23|2|0.7783383224914677|0.2243182100978485|3.553811622173736|0.6908428982275564|1|0|False|1|1
49422|3-[11-[2-(diethylazaniumyl)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-5-yl]propyl-dimethylazanium;dichloride|CC[NH+](CC)CCN1c2ccccc2C(=O)N(CCC[NH+](C)C)c2ccccc21|29|396.5790000000002|1.2442000000000026|32.43|2|2|0.4583333333333333|9|3|2|29|0|0.6686577122798685|0.4097171208753466|3.782246347412408|-0.3811881767477517|1|0|False|1|1
49423|11-[2-(diethylamino)ethyl]-5-[3-(dimethylamino)propyl]benzo[b][1,4]benzodiazepin-6-one|CCN(CC)CCN1c2ccccc2C(=O)N(CCCN(C)C)c2ccccc21|29|394.5630000000002|4.078400000000004|30.03|4|0|0.4583333333333333|9|3|2|29|0|0.6411025824798973|0.4877491924446199|2.2952538521028387|-0.9883975535362004|1|0|False|1|1
49424|dibenzyl(2-bromoprop-2-enyl)azanium;chloride|C=C(Br)C[NH+](Cc1ccccc1)Cc1ccccc1|19|317.25|3.1803000000000017|4.44|0|1|0.1764705882352941|6|2|2|19|0|0.834562704318499|0.4031177779523517|3.1797300624056364|-0.1172569510502684|1|0|False|1|1
49425|N,N-dibenzyl-2-bromoprop-2-en-1-amine|C=C(Br)CN(Cc1ccccc1)Cc1ccccc1|19|316.242|4.597400000000004|3.24|1|0|0.1764705882352941|6|2|2|19|0|0.7528193993108722|0.3766840141093943|1.9342005519161256|-0.8204550973453738|1|0|False|1|1
49426|2-chloroethyl-bis[(4-methoxyphenyl)methyl]azanium;chloride|COc1ccc(C[NH+](CCCl)Cc2ccc(OC)cc2)cc1|22|320.84000000000003|2.5277000000000003|22.9|2|1|0.3333333333333333|8|2|2|22|0|0.7553770453379386|0.4006980275262561|2.9970969835603825|-0.1121810904268545|1|0|False|1|1
49427|2-chloro-N,N-bis[(4-methoxyphenyl)methyl]ethanamine|COc1ccc(CN(CCCl)Cc2ccc(OC)cc2)cc1|22|319.832|3.9448000000000034|21.700000000000003|3|0|0.3333333333333333|8|2|2|22|0|0.6877793067326904|0.4102853084955808|1.7856024780658792|-0.6768373848095364|1|0|False|1|1
49428|2-chloroethyl-bis[(3-methylphenyl)methyl]azanium;chloride|Cc1cccc(C[NH+](CCCl)Cc2cccc(C)c2)c1|20|288.84200000000004|3.127340000000002|4.44|0|1|0.3333333333333333|6|2|2|20|0|0.7791912339381231|0.3912162369580906|3.218131180006821|-0.37905990752289|1|0|False|1|1
49429|2-chloro-N,N-bis[(3-methylphenyl)methyl]ethanamine|Cc1cccc(CN(CCCl)Cc2cccc(C)c2)c1|20|287.834|4.544440000000004|3.24|1|0|0.3333333333333333|6|2|2|20|0|0.7049433480846647|0.3656625183633555|1.898320653691032|-1.05264235046484|1|0|False|1|1
49430|2-chloroethyl-bis[(2-methylphenyl)methyl]azanium;chloride|Cc1ccccc1C[NH+](CCCl)Cc1ccccc1C|20|288.84200000000004|3.127340000000002|4.44|0|1|0.3333333333333333|6|2|2|20|0|0.7791912339381231|0.3912162369580906|3.1661959573347565|-0.29069613090436|1|0|False|1|1
49431|2-chloro-N,N-bis[(2-methylphenyl)methyl]ethanamine|Cc1ccccc1CN(CCCl)Cc1ccccc1C|20|287.834|4.544440000000004|3.24|1|0|0.3333333333333333|6|2|2|20|0|0.7049433480846647|0.3656625183633555|1.9146979816262544|-0.8673306406338097|1|0|False|1|1
49432|benzyl-(2-chloroethyl)-[(4-methoxyphenyl)methyl]azanium;chloride|COc1ccc(C[NH+](CCCl)Cc2ccccc2)cc1|20|290.814|2.519100000000001|13.670000000000002|1|1|0.2941176470588235|7|2|2|20|2|0.7738267538483686|0.2998661632739053|3.442725497610531|-0.20547709416694|1|0|False|1|1
49433|N-benzyl-2-chloro-N-[(4-methoxyphenyl)methyl]ethanamine|COc1ccc(CN(CCCl)Cc2ccccc2)cc1|20|289.806|3.936200000000003|12.47|2|0|0.2941176470588235|7|2|2|20|0|0.7160796932718809|0.2976125602748471|1.709981047380829|-0.8265990179878899|1|0|False|1|1
49434|benzyl-(2-chloroethyl)-(1-phenylethyl)azanium;chloride|CC(c1ccccc1)[NH+](CCCl)Cc1ccccc1|19|274.81499999999994|3.071500000000001|4.44|0|1|0.2941176470588235|6|2|2|19|4|0.7724881924183045|0.3851659466670612|3.731621869639854|-0.164105349753121|1|0|False|1|1
49435|N-benzyl-N-(2-chloroethyl)-1-phenylethanamine|CC(c1ccccc1)N(CCCl)Cc1ccccc1|19|273.807|4.488600000000004|3.24|1|0|0.2941176470588235|6|2|2|19|2|0.7012178861502233|0.3601285944458759|2.2740443221361843|-0.7991153794147526|1|0|False|1|1
49436|dibenzyl(2-cyanoethyl)azanium;chloride|N#CCC[NH+](Cc1ccccc1)Cc1ccccc1|19|251.353|2.1853799999999994|28.23|1|1|0.2352941176470588|6|2|2|19|0|0.8372100728712851|0.3359282266109946|3.095052514953089|-0.3248763332507947|1|0|False|1|1
49437|3-(dibenzylamino)propanenitrile|N#CCCN(Cc1ccccc1)Cc1ccccc1|19|250.345|3.6024800000000026|27.03|2|0|0.2352941176470588|6|2|2|19|0|0.7828642149057975|0.3379831805462506|1.7143140534146273|-1.181111641196005|1|0|False|1|1
49439|N,N-dibenzyl-2-phenylethenamine|C(=CN(Cc1ccccc1)Cc1ccccc1)c1ccccc1|23|299.417|5.359700000000005|3.24|1|0|0.0909090909090909|6|3|3|23|0|0.5920173949539671|0.407031291742472|1.95281268267283|-0.1723364669417695|0|0|False|1|1
49444|diethyl-[(2-ethyl-7-methoxy-3-methyl-4-oxochromen-8-yl)methyl]azanium;chloride|CCc1oc2c(C[NH+](CC)CC)c(OC)ccc2c(=O)c1C|22|304.4100000000001|2.0971199999999994|43.88|3|1|0.5|6|2|2|22|0|0.8886180200906066|0.5827508234822835|3.5655464341098337|0.5814286888626683|1|0|False|1|1
49445|8-(diethylaminomethyl)-2-ethyl-7-methoxy-3-methylchromen-4-one|CCc1oc2c(CN(CC)CC)c(OC)ccc2c(=O)c1C|22|303.40200000000004|3.5142200000000026|42.68000000000001|4|0|0.5|6|2|2|22|0|0.8187225878289162|0.5702750903762652|2.527140280263678|0.1476477082256227|1|0|False|1|1
49446|diethyl-[(7-hydroxy-2-methyl-4-oxochromen-8-yl)methyl]azanium;chloride|CC[NH+](CC)Cc1c(O)ccc2c(=O)cc(C)oc12|19|262.329|1.23172|54.88|3|2|0.4|4|2|2|19|0|0.8711507824854909|0.5678411768117548|3.646287109204991|0.7665259559553368|1|0|True|1|1
49447|8-(diethylaminomethyl)-7-hydroxy-2-methylchromen-4-one|CCN(CC)Cc1c(O)ccc2c(=O)cc(C)oc12|19|261.321|2.6488200000000006|53.68|4|1|0.4|4|2|2|19|0|0.9189149254348712|0.6617803098651928|2.444571428731617|0.0961063069166526|1|0|True|1|1
49456|2,3-diethyl-7-methoxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one;chloride|CCc1oc2c(C[NH+]3CCOCC3)c(OC)ccc2c(=O)c1CC|24|332.42000000000013|1.3414999999999997|53.11000000000001|4|1|0.5263157894736842|5|3|2|24|0|0.8977820680227905|0.7148322833500798|3.788818324352009|0.2181142245608625|1|0|False|1|1
49457|2,3-diethyl-7-methoxy-8-(morpholin-4-ylmethyl)chromen-4-one|CCc1oc2c(CN3CCOCC3)c(OC)ccc2c(=O)c1CC|24|331.4120000000001|2.7586000000000013|51.91|5|0|0.5263157894736842|5|3|2|24|0|0.8431133349873535|0.6307231594705829|2.547168550596353|-0.3475703166195541|1|0|False|1|1
49458|2,3-diethyl-7-methoxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;chloride|CCc1oc2c(C[NH+]3CCCCC3)c(OC)ccc2c(=O)c1CC|24|330.4480000000001|2.4952000000000005|43.88|3|1|0.55|5|3|2|24|0|0.9159465743247742|0.5966872388424082|3.740322170505856|0.36280137005265|1|0|False|1|1
49459|2,3-diethyl-7-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one|CCc1oc2c(CN3CCCCC3)c(OC)ccc2c(=O)c1CC|24|329.4400000000001|3.912300000000004|42.68000000000001|4|0|0.55|5|3|2|24|0|0.8338867971999103|0.5817537413539404|2.480489138831647|-0.13887690619285|1|0|False|1|1
49460|(2-ethyl-7-hydroxy-4-oxochromen-8-yl)methyl-dimethylazanium;chloride|CCc1cc(=O)c2ccc(O)c(C[NH+](C)C)c2o1|18|248.302|0.7055000000000001|54.88|3|2|0.3571428571428571|3|2|2|18|0|0.8406642386703014|0.5244153524859106|3.5525407007171896|0.7984390315842221|1|0|True|1|1
49461|8-[(dimethylamino)methyl]-2-ethyl-7-hydroxychromen-4-one|CCc1cc(=O)c2ccc(O)c(CN(C)C)c2o1|18|247.29399999999995|2.1226|53.68|4|1|0.3571428571428571|3|2|2|18|0|0.9022886331021556|0.6143197691188488|2.506551375756436|0.3596015333531667|1|0|True|1|1
49474|(7-methoxy-2,3-dimethyl-4-oxochromen-8-yl)methyl-methylazanium;chloride|C[NH2+]Cc1c(OC)ccc2c(=O)c(C)c(C)oc12|18|248.302|1.11164|56.05|3|1|0.3571428571428571|3|2|2|18|0|0.8849727365902963|0.5247776779633603|3.2523080476559656|0.3611605883071445|1|0|False|1|1
49475|7-methoxy-2,3-dimethyl-8-(methylaminomethyl)chromen-4-one|CNCc1c(OC)ccc2c(=O)c(C)c(C)oc12|18|247.29399999999995|2.13784|51.47|4|1|0.3571428571428571|3|2|2|18|0|0.9024315089245748|0.6084207485086788|2.440818879681082|0.4624464092749222|1|0|False|1|1
49476|7-methoxy-2,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;chloride|COc1ccc2c(=O)c(C)c(C)oc2c1C[NH+]1CCCCC1|22|302.3940000000001|1.98724|43.88|3|1|0.5|3|3|2|22|0|0.9427761365446372|0.5328564492231562|3.658321620214053|0.3229377738962954|1|0|False|1|1
49477|7-methoxy-2,3-dimethyl-8-(piperidin-1-ylmethyl)chromen-4-one|COc1ccc2c(=O)c(C)c(C)oc2c1CN1CCCCC1|22|301.3860000000001|3.404340000000002|42.68|4|0|0.5|3|3|2|22|0|0.8711287062145768|0.522042356832612|2.2765692628939505|-0.2243476183715227|1|0|False|1|1
49492|2-ethyl-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one;chloride|CCc1cc(=O)c2ccc(O)c(C[NH+]3CCOCC3)c2o1|21|290.339|0.4760999999999999|64.11|4|2|0.4375|3|3|2|21|0|0.862678008715076|0.6526454926016441|3.872007466586016|0.4961501678156191|1|0|True|1|1
49493|2-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one|CCc1cc(=O)c2ccc(O)c(CN3CCOCC3)c2o1|21|289.331|1.8932|62.91|5|1|0.4375|3|3|2|21|0|0.9346311521855164|0.6850710311605095|2.4375528512014|-0.1831438888390952|1|0|True|1|1
49494|2-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;chloride|CCc1cc(=O)c2ccc(O)c(C[NH+]3CCCCC3)c2o1|21|288.367|1.6297999999999997|54.88|3|2|0.4705882352941176|3|3|2|21|0|0.9023618253213428|0.5584691251291316|3.8170451588937073|0.661506905520519|1|0|True|1|1
49495|2-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one|CCc1cc(=O)c2ccc(O)c(CN3CCCCC3)c2o1|21|287.359|3.0469000000000017|53.68|4|1|0.4705882352941176|3|3|2|21|0|0.9423972302622458|0.6480001152316605|2.3619828512014003|0.0553628659342808|1|0|True|1|1
49496|2-ethyl-7-methoxy-3-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one;chloride|CCc1oc2c(C[NH+]3CCOCC3)c(OC)ccc2c(=O)c1C|23|318.3930000000001|1.0875199999999998|53.11000000000001|4|1|0.5|4|3|2|23|0|0.9167386116053436|0.6840252346246577|3.7806666368791593|0.4157107581061174|1|0|False|1|1
49497|2-ethyl-7-methoxy-3-methyl-8-(morpholin-4-ylmethyl)chromen-4-one|CCc1oc2c(CN3CCOCC3)c(OC)ccc2c(=O)c1C|23|317.38500000000005|2.504620000000001|51.91|5|0|0.5|4|3|2|23|0|0.8670564783187946|0.6051603771507568|2.481709950488627|-0.1745687631256216|1|0|False|1|1
49498|3-ethyl-7-methoxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one;chloride|CCc1c(C)oc2c(C[NH+]3CCOCC3)c(OC)ccc2c1=O|23|318.393|1.0875199999999996|53.11000000000001|4|1|0.5|4|3|2|23|0|0.9167386116053436|0.6840252346246577|3.720457169423538|0.0717750515810739|1|0|False|1|1
49499|3-ethyl-7-methoxy-2-methyl-8-(morpholin-4-ylmethyl)chromen-4-one|CCc1c(C)oc2c(CN3CCOCC3)c(OC)ccc2c1=O|23|317.385|2.504620000000001|51.91|5|0|0.5|4|3|2|23|0|0.8670564783187946|0.6051603771507568|2.4215004830330056|-0.5185044696506651|1|0|False|1|1
49500|3-ethyl-7-methoxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;chloride|CCc1c(C)oc2c(C[NH+]3CCCCC3)c(OC)ccc2c1=O|23|316.421|2.24122|43.88|3|1|0.5263157894736842|4|3|2|23|0|0.9406682081932836|0.5721710147487783|3.669722731553716|0.222752942529026|1|0|False|1|1
49501|3-ethyl-7-methoxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one|CCc1c(C)oc2c(CN3CCCCC3)c(OC)ccc2c1=O|23|315.41299999999995|3.6583200000000025|42.68000000000001|4|0|0.5263157894736842|4|3|2|23|0|0.8633757522593454|0.5591322873357365|2.3517435599560823|-0.3007374326836695|1|0|False|1|1
49504|7-hydroxy-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;chloride|Cc1cc(=O)c2ccc(O)c(C[NH+]3CCCCC3)c2o1|20|274.34|1.3758199999999994|54.88|3|2|0.4375|2|3|2|20|0|0.869551785925865|0.5067725331222132|3.814222677982532|0.749157580798065|1|0|True|1|1
49505|7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one|Cc1cc(=O)c2ccc(O)c(CN3CCCCC3)c2o1|20|273.33199999999994|2.7929200000000005|53.68|4|1|0.4375|2|3|2|20|0|0.9138090260787692|0.5896791646680308|2.282578143569575|0.112706339232515|1|0|True|1|1
49509|butan-2-yl-[2-(phenylcarbamoyloxy)ethyl]azanium;chloride|CCC(C)[NH2+]CCOC(=O)Nc1ccccc1|17|237.32300000000004|1.597|54.94|2|2|0.4615384615384615|6|1|1|17|2|0.7382964148162873|0.3325222548705318|3.40310907583684|-0.8220183349390645|1|0|False|1|1
49511|cyclohexyl-[2-methyl-2-(phenylcarbamoyloxy)propyl]azanium;chloride|CC(C)(C[NH2+]C1CCCCC1)OC(=O)Nc1ccccc1|21|291.415|2.9098000000000006|54.94|2|2|0.5882352941176471|5|2|1|21|0|0.876136420177589|0.3558074754401951|3.0550751588937066|-0.5625045118701569|1|0|False|1|1
49513|cyclohexyl-[2-(phenylcarbamoyloxy)ethyl]azanium;chloride|O=C(Nc1ccccc1)OCC[NH2+]C1CCCCC1|19|263.36099999999993|2.1312|54.94|2|2|0.5333333333333333|5|2|1|19|0|0.7996035208482979|0.3421332169156882|2.9844217457223188|-0.7245243084010681|1|0|False|1|1
49515|cyclohexyl-[3-(phenylcarbamoyloxy)propyl]azanium;chloride|O=C(Nc1ccccc1)OCCC[NH2+]C1CCCCC1|20|277.388|2.5213|54.94|2|2|0.5625|6|2|1|20|0|0.7850479560322636|0.3520836896770731|2.967242001388831|-0.6664805329735148|1|0|False|1|1
49517|2-(2-butoxy-3-methoxyphenyl)ethyl-bis[2-(phenylcarbamoyloxy)ethyl]azanium;chloride|CCCCOc1c(CC[NH+](CCOC(=O)Nc2ccccc2)CCOC(=O)Nc2ccccc2)cccc1OC|40|550.6760000000002|4.798900000000003|99.56000000000002|6|3|0.3548387096774194|16|3|3|40|0|0.2217482919164024|0.592594432480316|3.091330361014675|-0.4180971830153924|0|0|False|1|1
49519|[4,4-diphenyl-5-(phenylcarbamoyloxy)heptan-2-yl]-dimethylazanium;chloride|CCC(OC(=O)Nc1ccccc1)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|32|431.60000000000014|4.923100000000004|42.77|2|2|0.3214285714285714|9|3|3|32|4|0.5048345152882471|0.5089393623694782|3.6579795067499568|-0.2904250628641343|1|0|False|1|1
49521|dimethyl-[2-methyl-4-phenyl-2-(phenylcarbamoyloxy)butyl]azanium;chloride|C[NH+](C)CC(C)(CCc1ccccc1)OC(=O)Nc1ccccc1|24|327.4480000000001|2.771100000000001|42.77|2|2|0.35|7|2|2|24|2|0.8210785229583201|0.4929674884108844|3.231708951832453|-0.4048299389767582|1|0|False|1|1
49523|pentan-2-yl-[2-(phenylcarbamoyloxy)ethyl]azanium;chloride|CCCC(C)[NH2+]CCOC(=O)Nc1ccccc1|18|251.35000000000005|1.9871|54.94|2|2|0.5|7|1|1|18|2|0.7281066034050835|0.3391236287833585|3.371218949399961|-0.7046992338322833|1|0|False|1|1
49525|octan-2-yl-[2-(phenylcarbamoyloxy)ethyl]azanium;chloride|CCCCCCC(C)[NH2+]CCOC(=O)Nc1ccccc1|21|293.431|3.157400000000001|54.94|2|2|0.5882352941176471|10|1|1|21|2|0.6510767077473073|0.2759176511942444|3.256183614428452|-0.4302085136244334|1|0|False|1|1
49530|2-chloro-9-[(1-methylpiperidin-2-yl)methyl]carbazole|CN1CCCCC1Cn1c2ccccc2c2ccc(Cl)cc21|22|312.84400000000005|4.932200000000004|8.17|2|0|0.3684210526315789|2|4|3|22|2|0.6509505141857278|0.253262927944386|2.581360803106115|-0.6344293703653273|1|0|False|1|1
49531|9-[(1,5-dimethylpiperidin-2-yl)methyl]carbazole|CC1CCC(Cn2c3ccccc3c3ccccc32)N(C)C1|22|292.4260000000001|4.524800000000004|8.17|2|0|0.4|2|4|3|22|4|0.6737092116757153|0.2479409851643167|2.870352546413983|0.0206701614600045|1|0|False|1|1
49532|9-[(1,6-dimethylpiperidin-2-yl)methyl]carbazole|CC1CCCC(Cn2c3ccccc3c3ccccc32)N1C|22|292.4260000000001|4.6673000000000044|8.17|2|0|0.4|2|4|3|22|4|0.6662553629520171|0.2479603241402203|2.9527804310293657|-0.2856754218245818|1|0|False|1|1
49533|9-[(1-ethylpiperidin-3-yl)methyl]carbazole|CCN1CCCC(Cn2c3ccccc3c3ccccc32)C1|22|292.4260000000001|4.526400000000003|8.17|2|0|0.4|3|4|3|22|2|0.6884789829796384|0.2677953861456073|2.4090553038457614|-0.9107254570805496|1|0|False|1|1
49534|9-[(1-ethylpiperidin-4-yl)methyl]carbazole|CCN1CCC(Cn2c3ccccc3c3ccccc32)CC1|22|292.42600000000016|4.526400000000004|8.17|2|0|0.4|3|4|3|22|0|0.6884789829796383|0.2677953861456073|1.924975664879064|-0.9248580654988636|1|0|False|1|1
49535|2-methoxy-9-(1-methylpiperidin-3-yl)carbazole|COc1ccc2c3ccccc3n(C3CCCN(C)C3)c2c1|22|294.398|4.0698000000000025|17.4|3|0|0.3684210526315789|2|4|3|22|2|0.708627433575411|0.3692539626773285|2.5515699377215|-0.25968100989745|1|0|False|1|1
49536|3-methoxy-9-[(1-methylpiperidin-2-yl)methyl]carbazole|COc1ccc2c(c1)c1ccccc1n2CC1CCCCN1C|23|308.42500000000007|4.287400000000003|17.4|3|0|0.4|3|4|3|23|2|0.7180284459735182|0.4049742386427186|2.53714318832488|-0.4346728732467044|1|0|False|1|1
49537|2-methoxy-9-[(1-methylpiperidin-3-yl)methyl]carbazole|COc1ccc2c3ccccc3n(CC3CCCN(C)C3)c2c1|23|308.425|4.1449000000000025|17.4|3|0|0.4|3|4|3|23|2|0.7231459989828565|0.404875231301379|2.528804497165293|-0.6065552529180087|1|0|False|1|1
49538|2-methoxy-9-[(1-methylpiperidin-4-yl)methyl]carbazole|COc1ccc2c3ccccc3n(CC3CCN(C)CC3)c2c1|23|308.42500000000007|4.144900000000003|17.4|3|0|0.4|3|4|3|23|0|0.7231459989828564|0.404875231301379|2.05464585793365|-0.6256426274273912|1|0|False|1|1
49539|3-methyl-9-[(1-methylpiperidin-2-yl)methyl]carbazole|Cc1ccc2c(c1)c1ccccc1n2CC1CCCCN1C|22|292.426|4.587220000000004|8.17|2|0|0.4|2|4|3|22|2|0.6705688092372943|0.2479512870712225|2.5401663319522694|-0.5780162301463272|1|0|False|1|1
49540|9-(1-methylpiperidin-4-yl)carbazole|CN1CCC(n2c3ccccc3c3ccccc32)CC1|20|264.372|4.061200000000003|8.17|2|0|0.3333333333333333|1|4|3|20|0|0.6431836096841872|0.2238443590411747|1.938686329941632|-0.449903491619885|1|0|False|1|1
49541|9-(1-methylpiperidin-3-yl)carbazole|CN1CCCC(n2c3ccccc3c3ccccc32)C1|20|264.37200000000007|4.061200000000003|8.17|2|0|0.3333333333333333|1|4|3|20|2|0.6431836096841872|0.2238443590411747|2.451171669439871|-0.310016656266495|1|0|False|1|1
49542|9-[2-(1-methylpiperidin-4-yl)ethyl]carbazole|CN1CCC(CCn2c3ccccc3c3ccccc32)CC1|22|292.42600000000016|4.526400000000004|8.17|2|0|0.4|3|4|3|22|0|0.6884789829796383|0.2677953861456073|1.964999570204508|-0.5558042003506363|1|0|False|1|1
49543|9-(2-piperidin-1-ylethyl)carbazole|c1ccc2c(c1)c1ccccc1n2CCN1CCCCC1|21|278.399|4.280400000000003|8.17|2|0|0.3684210526315789|3|4|3|21|0|0.6939504643321971|0.2636926261999287|1.7891139501025002|-0.853199687969|1|0|False|1|1
49544|9-[(1-propylpiperidin-3-yl)methyl]carbazole|CCCN1CCCC(Cn2c3ccccc3c3ccccc32)C1|23|306.4530000000001|4.9165000000000045|8.17|2|0|0.4285714285714285|4|4|3|23|2|0.6642015393852077|0.2865751440572419|2.4304650158388945|-0.9087630299350472|1|0|False|1|1
49545|(5-ethoxycarbonyloxy-4,4-diphenylheptan-2-yl)-dimethylazanium;chloride|CCOC(=O)OC(CC)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|28|384.54|3.847500000000003|39.97|3|1|0.4583333333333333|9|2|2|28|4|0.6678050806473884|0.5335854854194817|3.868617447647284|0.0305000992359535|1|0|False|1|1
49549|N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)acetamide|CC(=O)NC(=O)NC1c2ccccc2CCc2ccccc21|22|294.354|2.720300000000001|58.2|2|2|0.2222222222222222|1|3|2|22|0|0.8493473270299816|0.4065438213090276|2.1891541264175256|-0.4488292008027634|1|0|False|1|1
49550|diethyl-[2-(2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C1(O)c2ccccc2CCc2ccccc21|26|354.47000000000014|1.4890000000000012|50.97|3|2|0.4090909090909091|6|3|2|26|0|0.7730716679483349|0.6378003536045397|3.418079593413765|0.3207502199357847|1|0|False|1|1
49552|2-[3-(4-methylpiperazin-1-yl)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile|CN1CCN(CCCC2(C#N)c3ccccc3CCc3ccccc32)CC1|27|359.5170000000001|3.622480000000003|30.27|3|0|0.4583333333333333|4|4|2|27|0|0.8351447525399492|0.4607999866000358|2.527449428245033|-0.4224826099416629|1|0|False|1|1
49554|2-[(1-methylpyrrolidin-3-yl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile|CN1CCC(CC2(C#N)c3ccccc3CCc3ccccc32)C1|24|316.44800000000004|3.936680000000004|27.03|2|0|0.4090909090909091|2|4|2|24|2|0.8389851908995611|0.3087025635795284|3.110065545239048|-0.1626789258568416|1|0|False|1|1
49555|1-methyl-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]piperazine|CN1CCN(CCC2c3ccccc3CCc3ccccc32)CC1|24|320.4800000000001|3.5546000000000024|6.48|2|0|0.4545454545454545|3|4|2|24|0|0.8531358169885844|0.2111676559235129|2.16585143887626|-0.5137128258770373|1|0|False|1|1
49556|1-methyl-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]piperazine|CN1CCN(CC=C2c3ccccc3CCc3ccccc32)CC1|24|318.4640000000001|3.4643000000000024|6.48|2|0|0.3636363636363636|2|4|2|24|0|0.8365003446679979|0.1950264448573666|2.2422510055068123|-0.3279020234264542|1|0|True|1|1
49557|2-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine|CC1CCCCN1CCC=C1c2ccccc2CCc2ccccc21|25|331.50300000000004|5.481400000000006|3.24|1|0|0.4166666666666667|3|4|2|25|2|0.7194758426077216|0.3512214042754056|2.738651396493092|-0.2985509953570159|0|0|True|1|1
49559|1-methyl-2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]piperidine|CN1CCCCC1CC=C1c2ccccc2CCc2ccccc21|24|317.476|5.091300000000005|3.24|1|0|0.391304347826087|2|4|2|24|2|0.7453700887619581|0.3207972939604656|2.874613231355747|0.0610753266419|0|0|True|1|1
49591|6-bromo-3-pyridin-4-ylchromen-2-one|O=c1oc2ccc(Br)cc2cc1-c1ccncc1|18|302.12699999999995|3.6175000000000015|43.1|3|0|0.0|1|3|3|18|0|0.6448277008603986|0.4275064623470863|2.085616017707892|-0.6144845627447723|1|0|False|1|1
49597|7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one;chloride|Cc1cc(=O)c2ccc(O)c(C[NH+]3CCOCC3)c2o1|20|276.31199999999995|0.2221199999999996|64.11|4|2|0.4|2|3|2|20|0|0.8235482145409203|0.5916406407133981|3.872077738711276|0.57553300620792|1|0|True|1|1
49598|7-hydroxy-2-methyl-8-(morpholin-4-ylmethyl)chromen-4-one|Cc1cc(=O)c2ccc(O)c(CN3CCOCC3)c2o1|20|275.304|1.63922|62.91|5|1|0.4|2|3|2|20|0|0.90238374561288|0.6219592725195552|2.3621255119906284|-0.1377257532795299|1|0|True|1|1
49599|1-methyl-2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]piperidine|CN1CCCCC1CCC1c2ccccc2CCc2ccccc21|24|319.492|5.181600000000005|3.24|1|0|0.4782608695652174|3|4|2|24|2|0.7530648319566156|0.3471708358808172|2.743180078593017|0.0506240988930208|0|0|False|1|1
49600|9-[3-(dimethylamino)propyl]tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaen-9-ol|CN(C)CCCC1(O)C=CC2=C(CCC=C2)Cc2ccccc21|23|309.453|3.974900000000003|23.47|2|1|0.4285714285714285|4|3|1|23|2|0.9093076431429458|0.285437379068237|3.7350701166204647|1.2006377473098304|1|0|False|1|1
49603|[9-(2-carboxyethyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium;chloride|CCN(CC)c1ccc2c(CCC(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|27|367.4690000000001|3.432800000000002|56.690000000000005|3|1|0.3636363636363636|6|3|1|27|0|0.5356454578109733|0.4728046277143746|2.8433345772226364|-0.157160509524848|1|0|False|1|1
49604|[9-(2-carboxyethyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium|CCN(CC)c1ccc2c(CCC(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|27|367.4690000000001|3.432800000000002|56.690000000000005|3|1|0.3636363636363636|6|3|1|27|0|0.5356454578109733|0.4728046277143746|2.8433345772226364|-0.157160509524848|1|0|False|1|1
49605|2-[2-(2,6-dimethylphenoxy)ethyl]-1,3-diphenylguanidine|Cc1cccc(C)c1OCCN=C(Nc1ccccc1)Nc1ccccc1|27|359.473|5.262440000000004|45.65|2|2|0.1739130434782608|6|3|3|27|0|0.3582986521158142|0.5735598854731251|2.074024696015236|-0.6824740907652076|0|0|False|1|1
49606|2-[2-(N-ethyl-2,6-dimethylanilino)ethyl]guanidine|CCN(CCN=C(N)N)c1c(C)cccc1C|17|234.347|1.4031399999999998|67.64|2|2|0.4615384615384615|5|1|1|17|0|0.5975680996248728|0.3392124748729738|2.4627836386967434|-0.265742362819847|1|0|False|1|1
49607|2-[2-(4-methoxyphenoxy)ethyl]guanidine|COc1ccc(OCCN=C(N)N)cc1|15|209.249|0.3474000000000001|82.86|3|2|0.3|5|1|1|15|0|0.4161199908428058|0.3974949004643573|1.840514437485236|0.0810555009183067|1|0|False|1|1
49610|2-[2-(2,6-dimethylanilino)ethyl]guanidine|Cc1cccc(C)c1NCCN=C(N)N|15|206.293|0.98874|76.42999999999999|2|3|0.3636363636363636|4|1|1|15|0|0.3904017910210193|0.2906086044612809|2.185051692912735|-0.2387272974826932|1|0|False|1|1
49611|2-[4-(2,6-dimethylphenoxy)butyl]guanidine|Cc1cccc(C)c1OCCCCN=C(N)N|17|235.331|1.7358399999999998|73.63|2|2|0.4615384615384615|6|1|1|17|0|0.4478427969362928|0.3466456817653803|2.0586292659649423|0.1533678420308176|1|0|False|1|1
49612|2-[3-(2,6-dimethylphenoxy)propyl]guanidine|Cc1cccc(C)c1OCCCN=C(N)N|16|221.304|1.34574|73.63|2|2|0.4166666666666667|5|1|1|16|0|0.4475073826209652|0.336227401423385|2.0692802935301504|0.0835103855235375|1|0|False|1|1
49614|4-cyclohexyl-6-(dimethylamino)-4-phenylheptan-3-ol|CCC(O)C(CC(C)N(C)C)(c1ccccc1)C1CCCCC1|23|317.5170000000002|4.615800000000005|23.47|2|1|0.7142857142857143|7|2|1|23|6|0.7932112993740004|0.297147711059973|3.6300562513510126|-0.1024930335909913|1|0|False|1|1
49615|(5-hydroxy-4,4-diphenylheptyl)-dimethylazanium;chloride|CCC(O)C(CCC[NH+](C)C)(c1ccccc1)c1ccccc1|23|312.47700000000003|2.6683000000000003|24.67|1|2|0.4285714285714285|8|2|2|23|2|0.7694825528139051|0.3420103643323978|3.663520713715679|0.3141608394361784|1|0|False|1|1
49616|7-(dimethylamino)-4,4-diphenylheptan-3-ol|CCC(O)C(CCCN(C)C)(c1ccccc1)c1ccccc1|23|311.46900000000005|4.085400000000004|23.47|2|1|0.4285714285714285|8|2|2|23|2|0.7936523584704389|0.4029248102807523|2.814327577621004|0.0044937592824825|1|0|False|1|1
49617|diethyl-[3-(2-phenylhexanoyloxy)propyl]azanium;chloride|CCCCC(C(=O)OCCC[NH+](CC)CC)c1ccccc1|22|306.4699999999999|2.8184000000000005|30.74|2|1|0.631578947368421|11|1|1|22|2|0.5032850128320585|0.2308530622737679|3.599700125376588|0.0153344762842636|1|0|False|1|1
49619|6-morpholin-4-ium-4-yl-4,4-diphenylhexan-3-ol;nitrate|CCC(O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1|25|340.487|2.0488|33.900000000000006|2|2|0.4545454545454545|7|3|2|25|2|0.8088628777590051|0.4664200930902616|3.957543980436359|0.040563776498404|1|0|False|1|1
49620|dimethyl-(5-oxo-4,4-diphenylhexan-2-yl)azanium;bromide|CC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1|22|296.434|2.484800000000001|21.51|1|1|0.35|6|2|2|22|2|0.868755834805382|0.3331388418546356|3.4567205012460898|0.0047486943890772|1|0|False|1|1
49621|5-(dimethylamino)-3,3-diphenylhexan-2-one|CC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|22|295.42600000000004|3.901900000000003|20.31|2|0|0.35|6|2|2|22|2|0.8052660095603039|0.3334829604944235|2.711386579430201|-0.2084446273994636|1|0|False|1|1
49622|6-(dimethylamino)-4-phenylhexan-3-one|CCC(=O)C(CCN(C)C)c1ccccc1|16|219.32800000000003|2.7010000000000005|20.31|2|0|0.5|6|1|1|16|2|0.7328961351213346|0.2160990014547841|2.5692025952187407|-0.399746125641275|1|0|False|1|1
49623|5-methyl-6-morpholin-4-ium-4-yl-4,4-diphenylhexan-3-one;chloride|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)C[NH+]1CCOCC1|26|352.4980000000002|2.503|30.74|2|1|0.4347826086956521|7|3|2|26|2|0.8299940127104066|0.4573887151479575|3.87812456038302|-0.2215226729192808|1|0|False|1|1
49624|5-methyl-6-morpholin-4-yl-4,4-diphenylhexan-3-one|CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1|26|351.49000000000024|3.9201000000000032|29.540000000000003|3|0|0.4347826086956521|7|3|2|26|2|0.757128424947869|0.4695245970459403|2.834816868075327|-0.630855763226973|1|0|False|1|1
49625|4,4-diphenyl-6-piperidin-1-ium-1-ylhexan-3-one;nitrate|CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1|25|336.499|3.410700000000001|21.51|1|1|0.4347826086956521|7|3|2|25|0|0.8219932641610517|0.3490714759530694|3.3476742077256416|-0.033404059713716|1|0|False|1|1
49630|2-(9-cyclohexylfluorene-9-carbonyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)C1(C2CCCCC2)c2ccccc2-c2ccccc21|29|392.5630000000001|4.001300000000003|30.74|2|1|0.5|7|4|2|29|0|0.7222051812485718|0.4773223410292186|3.420326459982764|0.2633521712522035|1|0|False|1|1
49647|2-chloro-N-(2-chloroethyl)-N-(furan-2-ylmethyl)ethanamine|ClCCN(CCCl)Cc1ccco1|13|222.115|2.5592000000000006|16.380000000000003|2|0|0.5555555555555556|6|1|1|13|0|0.6874824124318474|0.2065440762107453|2.494563242732319|-1.4962530389509614|1|0|False|1|1
49649|2-[(3-acetamido-5-carbamoyl-2,4,6-triiodobenzoyl)amino]acetic acid|CC(=O)Nc1c(I)c(C(N)=O)c(I)c(C(=O)NCC(=O)O)c1I|23|656.9400000000002|1.3721|138.58999999999995|4|4|0.1666666666666666|5|1|1|23|0|0.3550865456188375|0.3306831780887365|2.792191663456233|-0.6059390332821045|0|0|False|1|1
49650|2-[[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetic acid|CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)NCC(=O)O)c1I|24|670.9670000000002|1.6327999999999998|124.6|4|4|0.2307692307692307|5|1|1|24|0|0.3550248812829512|0.3391609955349876|2.785391364784063|-0.5521060097116708|0|0|False|1|1
49652|2-[[2,4,6-triiodo-3-[(2-methoxyacetyl)amino]-5-(methylcarbamoyl)benzoyl]amino]acetic acid|CNC(=O)c1c(I)c(NC(=O)COC)c(I)c(C(=O)NCC(=O)O)c1I|26|700.9930000000002|1.2593|133.82999999999998|5|4|0.2857142857142857|7|1|1|26|0|0.3170085230505864|0.3302229272698979|2.7886310731740664|-0.7947667589348885|0|0|False|1|1
49653|2-[[2,4,6-triiodo-3-(methylcarbamoyl)-5-(propanoylamino)benzoyl]amino]acetic acid|CCC(=O)Nc1c(I)c(C(=O)NC)c(I)c(C(=O)NCC(=O)O)c1I|25|684.9940000000001|2.0229|124.6|4|4|0.2857142857142857|6|1|1|25|0|0.3418378608260973|0.3383689817852342|2.775967449194395|-0.6777011651613637|0|0|False|1|1
49654|2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]guanidine|Cc1cc(Cl)cc(C)c1OCCN=C(N)N|16|241.72199999999995|1.6090399999999996|73.63|2|2|0.3636363636363636|4|1|1|16|0|0.4778821818735984|0.3367614696537897|2.284841856385899|-0.2034907820872062|1|0|False|1|1
49659|9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;methanesulfonic acid|Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1|21|305.761|2.734400000000001|72.72|4|4|0.25|1|3|2|21|2|0.6113669325066001|0.4241313540712979|3.054888542720498|0.950178441707043|1|0|True|1|1
49660|5-chloro-N-(chloromethyl)-2-(4-chlorophenoxy)aniline|ClCNc1cc(Cl)ccc1Oc1ccc(Cl)cc1|18|302.588|5.393900000000002|21.26|2|1|0.0769230769230769|4|2|2|18|0|0.603353335934076|0.3912446708082135|2.041732168073363|-1.0869088348505995|0|0|False|1|1
49665|benzyl-[(3-ethyl-7-methoxy-4-oxo-2-phenylchromen-8-yl)methyl]azanium;chloride|CCc1c(-c2ccccc2)oc2c(C[NH2+]Cc3ccccc3)c(OC)ccc2c1=O|30|400.4980000000001|4.294600000000003|56.05|3|1|0.1923076923076923|7|4|4|30|0|0.5033590819768244|0.6661454356644828|2.940876154754106|0.2477285223001233|1|1|False|1|1
49666|8-[(benzylamino)methyl]-3-ethyl-7-methoxy-2-phenylchromen-4-one|CCc1c(-c2ccccc2)oc2c(CNCc3ccccc3)c(OC)ccc2c1=O|30|399.4900000000001|5.320800000000005|51.470000000000006|4|1|0.1923076923076923|7|4|4|30|0|0.4568807683606161|0.7581544048925299|2.29834936430318|-0.0822536099261766|0|0|False|1|1
49669|diethyl-[(3-ethyl-7-methoxy-4-oxo-2-phenylchromen-8-yl)methyl]azanium;chloride|CCc1c(-c2ccccc2)oc2c(C[NH+](CC)CC)c(OC)ccc2c1=O|27|366.4810000000001|3.455700000000002|43.88|3|1|0.3478260869565217|7|3|3|27|0|0.6964458523495004|0.6879299569167583|3.2079885124453096|0.3096652142840629|1|0|False|1|1
49670|8-(diethylaminomethyl)-3-ethyl-7-methoxy-2-phenylchromen-4-one|CCc1c(-c2ccccc2)oc2c(CN(CC)CC)c(OC)ccc2c1=O|27|365.47300000000007|4.872800000000004|42.68000000000001|4|0|0.3478260869565217|7|3|3|27|0|0.5988211695525993|0.6664974304458298|2.388194180461504|-0.0437859551238999|1|0|False|1|1
49673|diethyl-[[2-(4-methoxyphenyl)-3-methyl-4-oxochromen-8-yl]methyl]azanium;chloride|CC[NH+](CC)Cc1cccc2c(=O)c(C)c(-c3ccc(OC)cc3)oc12|26|352.45400000000006|3.2017200000000017|43.88|3|1|0.3181818181818182|6|3|3|26|0|0.7408568759165203|0.6798340582547963|3.1122682671243567|0.156771907233|1|0|False|1|1
49674|8-(diethylaminomethyl)-2-(4-methoxyphenyl)-3-methylchromen-4-one|CCN(CC)Cc1cccc2c(=O)c(C)c(-c3ccc(OC)cc3)oc12|26|351.4460000000001|4.618820000000004|42.68000000000001|4|0|0.3181818181818182|6|3|3|26|0|0.6498573059791668|0.6595261905522248|2.289379963647012|-0.2965437111991154|1|0|False|1|1
49675|diethyl-[(7-methoxy-3-methyl-4-oxo-2-phenylchromen-8-yl)methyl]azanium;chloride|CC[NH+](CC)Cc1c(OC)ccc2c(=O)c(C)c(-c3ccccc3)oc12|26|352.45400000000006|3.2017200000000017|43.88|3|1|0.3181818181818182|6|3|3|26|0|0.7408568759165203|0.6798340582547963|3.14295551686092|0.3078667966140269|1|0|False|1|1
49676|8-(diethylaminomethyl)-7-methoxy-3-methyl-2-phenylchromen-4-one|CCN(CC)Cc1c(OC)ccc2c(=O)c(C)c(-c3ccccc3)oc12|26|351.4460000000001|4.618820000000004|42.68|4|0|0.3181818181818182|6|3|3|26|0|0.6498573059791668|0.6595261905522248|2.2894710068503823|-0.059178648540396|1|0|False|1|1
49679|(7-hydroxy-4-oxo-2-phenylchromen-8-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1c(O)ccc2c(=O)cc(-c3ccccc3)oc12|22|296.346|1.8101|54.88|3|2|0.1666666666666666|3|3|3|22|0|0.7748490114464485|0.6212219092843551|3.0328059874597093|0.6566829945663227|1|0|True|1|1
49680|8-[(dimethylamino)methyl]-7-hydroxy-2-phenylchromen-4-one|CN(C)Cc1c(O)ccc2c(=O)cc(-c3ccccc3)oc12|22|295.338|3.2272000000000016|53.68|4|1|0.1666666666666666|3|3|3|22|0|0.8057578620673211|0.71938090801953|2.2061370048294364|0.2976341323772772|1|0|True|1|1
49681|dimethyl-[(3-methyl-4-oxo-2-phenyl-7-propan-2-yloxychromen-8-yl)methyl]azanium;chloride|Cc1c(-c2ccccc2)oc2c(C[NH+](C)C)c(OC(C)C)ccc2c1=O|26|352.45400000000006|3.200120000000002|43.88|3|1|0.3181818181818182|5|3|3|26|0|0.7668454059643515|0.6741285727160946|3.0667083356175056|0.0899010981734692|1|0|False|1|1
49682|8-[(dimethylamino)methyl]-3-methyl-2-phenyl-7-propan-2-yloxychromen-4-one|Cc1c(-c2ccccc2)oc2c(CN(C)C)c(OC(C)C)ccc2c1=O|26|351.446|4.617220000000004|42.68000000000001|4|0|0.3181818181818182|5|3|3|26|0|0.6727315579444038|0.6539972254837454|2.3574217971559683|-0.0910328714588|1|0|False|1|1
49685|ethyl-[(3-ethyl-7-methoxy-4-oxo-2-phenylchromen-8-yl)methyl]azanium;chloride|CC[NH2+]Cc1c(OC)ccc2c(=O)c(CC)c(-c3ccccc3)oc12|25|338.427|3.114300000000002|56.05|3|1|0.2857142857142857|6|3|3|25|0|0.7512164988860196|0.711715552767551|3.0391099577367715|0.319985124909788|1|0|False|1|1
49686|3-ethyl-8-(ethylaminomethyl)-7-methoxy-2-phenylchromen-4-one|CCNCc1c(OC)ccc2c(=O)c(CC)c(-c3ccccc3)oc12|25|337.419|4.140500000000004|51.47|4|1|0.2857142857142857|6|3|3|25|0|0.7343187365429703|0.8133158051354427|2.3758713878559483|0.2046139910903079|1|0|False|1|1
49691|3-ethyl-7-methoxy-8-(morpholin-4-ium-4-ylmethyl)-2-phenylchromen-4-one;chloride|CCc1c(-c2ccccc2)oc2c(C[NH+]3CCOCC3)c(OC)ccc2c1=O|28|380.4640000000001|2.4461000000000004|53.11000000000001|4|1|0.3478260869565217|5|4|3|28|0|0.7388107351508426|0.8355026945534594|3.418843442098561|0.1832456095404178|1|0|False|1|1
49692|3-ethyl-7-methoxy-8-(morpholin-4-ylmethyl)-2-phenylchromen-4-one|CCc1c(-c2ccccc2)oc2c(CN3CCOCC3)c(OC)ccc2c1=O|28|379.4560000000001|3.863200000000002|51.91|5|0|0.3478260869565217|5|4|3|28|0|0.6737105718040111|0.7288456187307839|2.376470792525911|-0.3016268543285108|1|0|False|1|1
49695|(7-methoxy-3-methyl-4-oxo-2-phenylchromen-8-yl)methyl-methylazanium;chloride|C[NH2+]Cc1c(OC)ccc2c(=O)c(C)c(-c3ccccc3)oc12|23|310.373|2.4702200000000003|56.05|3|1|0.2105263157894736|4|3|3|23|0|0.8052035715268254|0.6654263441124544|2.8836765777075613|0.3399980316775957|1|0|False|1|1
49696|7-methoxy-3-methyl-8-(methylaminomethyl)-2-phenylchromen-4-one|CNCc1c(OC)ccc2c(=O)c(C)c(-c3ccccc3)oc12|23|309.365|3.4964200000000023|51.47|4|1|0.2105263157894736|4|3|3|23|0|0.8012249851298807|0.7632719166735773|2.2719385895418807|0.4192651959132478|1|0|False|1|1
49697|2-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methylchromen-4-one;chloride|COc1ccc(-c2oc3ccccc3c(=O)c2C)cc1C[NH+]1CCOCC1|27|366.4370000000002|2.192119999999999|53.11|4|1|0.3181818181818182|4|4|3|27|0|0.7691417289073259|0.8032314229329591|3.331048447045122|0.0732122944248629|1|0|False|1|1
49698|2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-methylchromen-4-one|COc1ccc(-c2oc3ccccc3c(=O)c2C)cc1CN1CCOCC1|27|365.42900000000026|3.6092200000000014|51.91|5|0|0.3181818181818182|4|4|3|27|0|0.7069425223533452|0.7023159404230236|2.1996863168676075|-0.5350355288688408|1|0|False|1|1
49699|7-methoxy-3-methyl-8-(morpholin-4-ium-4-ylmethyl)-2-phenylchromen-4-one;chloride|COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1C[NH+]1CCOCC1|27|366.4370000000002|2.19212|53.11|4|1|0.3181818181818182|4|4|3|27|0|0.7691417289073259|0.8032314229329591|3.3627490387610983|0.1833779138137667|1|0|False|1|1
49700|7-methoxy-3-methyl-8-(morpholin-4-ylmethyl)-2-phenylchromen-4-one|COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN1CCOCC1|27|365.42900000000026|3.6092200000000014|51.91|5|0|0.3181818181818182|4|4|3|27|0|0.7069425223533452|0.7023159404230236|2.280285133435654|-0.3194527894577149|1|0|False|1|1
49701|7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)-2-phenylchromen-4-one;chloride|O=c1cc(-c2ccccc2)oc2c(C[NH+]3CCOCC3)c(O)ccc12|25|338.38300000000004|1.5806999999999995|64.11|4|2|0.25|3|4|3|25|0|0.761081213871413|0.7722672817102885|3.4093009727414465|0.4177607800412359|1|0|True|1|1
49702|7-hydroxy-8-(morpholin-4-ylmethyl)-2-phenylchromen-4-one|O=c1cc(-c2ccccc2)oc2c(CN3CCOCC3)c(O)ccc12|25|337.37500000000006|2.9978000000000016|62.91000000000001|5|1|0.25|3|4|3|25|0|0.7959298751945783|0.8020577332672012|2.23029717927464|-0.1528462275487238|1|0|True|1|1
49703|2-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-methylchromen-4-one;chloride|COc1ccc(-c2oc3ccccc3c(=O)c2C)cc1C[NH+]1CCCCC1|27|364.46500000000026|3.3458200000000016|43.88|3|1|0.3478260869565217|4|4|3|27|0|0.7721381155051837|0.6654859346075127|3.28876974882027|0.2018230904175629|1|0|False|1|1
49704|2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-3-methylchromen-4-one|COc1ccc(-c2oc3ccccc3c(=O)c2C)cc1CN1CCCCC1|27|363.4570000000003|4.762920000000004|42.68|4|0|0.3478260869565217|4|4|3|27|0|0.6700092396368056|0.645119270148686|2.14155554763684|-0.3495302751562147|1|0|False|1|1
49706|11-(4-methyl-1,4-diazepan-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline|CN1CCCN(c2c3c(nc4ccccc24)CCCCC3)CC1|23|309.4570000000001|3.6456000000000026|19.37|3|0|0.55|1|4|2|23|0|0.749722513973354|0.3247600433209126|2.2383060625665934|-1.0762334193057348|1|0|False|1|1
49707|diethyl-[2-(1-phenylcyclopropanecarbonyl)sulfanylethyl]azanium;chloride|CC[NH+](CC)CCSC(=O)C1(c2ccccc2)CC1|19|278.4410000000001|1.9027|21.51|2|1|0.5625|7|2|1|19|0|0.8225207391265935|0.2744626520333975|3.74148609882205|-0.0391485430003842|1|0|False|1|1
49709|benzyl-[2-(1-phenylcyclopropanecarbonyl)oxyethyl]azanium;chloride|O=C(OCC[NH2+]Cc1ccccc1)C1(c2ccccc2)CC1|22|296.3900000000001|2.0250000000000004|42.91|2|1|0.3157894736842105|7|3|2|22|0|0.6273371559629619|0.4672125948475312|2.893506770648296|-0.178680086372059|1|0|False|1|1
49711|diethyl-[2-(1-phenylcyclopropanecarbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C1(c2ccccc2)CC1|19|262.37300000000005|1.1861000000000008|30.74|2|1|0.5625|7|2|1|19|0|0.7482680575244226|0.2885923264441404|3.3627049667465787|-0.1456324981631105|1|0|False|1|1
49716|5,10-dimethyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one|CC1CN2CC(=O)N(C)c3ccccc3C2c2ccccc21|22|292.38200000000006|3.1715000000000018|23.550000000000004|2|0|0.3157894736842105|0|4|2|22|4|0.7443788816600715|0.2596031606685516|3.2069659736117835|-0.1606124010251727|1|0|False|1|1
49717|5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one|CN1C(=O)CN2CCc3ccccc3C2c2ccccc21|21|278.3550000000001|2.6105|23.550000000000004|2|0|0.2777777777777778|0|4|2|21|2|0.7393318036054828|0.2544930590995024|2.687059175588603|-0.3165463589225143|1|0|False|1|1
49721|6-tert-butyl-3-propan-2-yl-[1,2]oxazolo[5,4-d]pyrimidine|CC(C)c1noc2nc(C(C)(C)C)ncc12|16|219.288|3.0387000000000013|51.81|4|0|0.5833333333333334|1|2|2|16|0|0.7393204450634308|0.4319737660721797|2.9370826435057555|-1.2287165474117123|1|0|False|1|1
49722|cyclopentyl-(3,4-dihydroxyphenyl)methanone|O=C(c1ccc(O)c(O)c1)C1CCCC1|15|206.241|2.4707|57.53|3|2|0.4166666666666667|2|2|1|15|0|0.5769362765869954|0.3432618448390854|1.9361814704522688|0.2809329529642266|1|0|True|1|1
49723|cyclopropyl-[4-[2-hydroxy-3-(2-imino-4-methylpyridin-1-yl)propoxy]phenyl]methanone|Cc1ccn(CC(O)COc2ccc(C(=O)C3CC3)cc2)c(=N)c1|24|326.396|2.30859|75.31|5|2|0.3684210526315789|7|3|2|24|2|0.766765806988931|0.8019534980170253|2.9248249679059324|-0.8139133582458528|1|0|False|1|1
49724|7,12-dimethyl-1,2,3,4-tetrahydrobenzo[a]anthracene|Cc1c2ccccc2c(C)c2c3c(ccc12)CCCC3|20|260.37999999999994|5.488640000000005|0.0|0|0|0.3|0|4|3|20|0|0.4688550798444589|0.2665087056469532|2.1960455036142488|0.13882760651451|0|0|False|1|1
49725|(8S,9S)-8,9-dihydrobenzo[a]anthracene-8,9-diol|OC1C=Cc2cc3c(ccc4ccccc43)cc2C1O|20|262.308|3.4141000000000026|40.46|2|2|0.1111111111111111|0|4|3|20|4|0.6094202746465475|0.3807012704743947|3.1598651189024816|1.2618257330573797|1|0|False|1|1
49726|[4-(2-ethylanilino)-4-oxobutan-2-yl]-(2-methoxyethyl)azanium;chloride|CCc1ccccc1NC(=O)CC(C)[NH2+]CCOC|19|265.37699999999995|1.1759000000000002|54.94|2|2|0.5333333333333333|8|1|1|19|2|0.6934389420957721|0.3278936752245548|3.407730824313252|-1.0366998390810367|1|0|False|1|1
49727|N-(2-ethylphenyl)-3-(2-methoxyethylamino)butanamide|CCc1ccccc1NC(=O)CC(C)NCCOC|19|264.369|2.2021|50.36|3|2|0.5333333333333333|8|1|1|19|2|0.7077414408181334|0.4006195463282017|2.385913407767532|-1.4564075699623211|1|0|False|1|1
49728|N-cyclohexylsulfamate;[4-(2-ethylanilino)-2-methyl-4-oxobutan-2-yl]-(2-methoxyethyl)azanium|CCc1ccccc1NC(=O)CC(C)(C)[NH2+]CCOC|20|279.40399999999994|1.5659999999999998|54.94|2|2|0.5625|8|1|1|20|0|0.7096967273794501|0.3355551170697617|3.016019291894934|-1.01033476773996|1|0|False|1|1
49729|N-(2-ethylphenyl)-3-(2-methoxyethylamino)-3-methylbutanamide|CCc1ccccc1NC(=O)CC(C)(C)NCCOC|20|278.396|2.5922|50.36|3|2|0.5625|8|1|1|20|0|0.7186495245880967|0.4087209363086851|2.139008942244585|-1.1983621035368104|1|0|False|1|1
49730|[4-(2-ethylanilino)-4-oxobutyl]-(2-methoxyethyl)azanium;chloride|CCc1ccccc1NC(=O)CCC[NH2+]CCOC|19|265.3769999999999|1.1775|54.94|2|2|0.5333333333333333|9|1|1|19|0|0.6587444338554691|0.291490512004254|2.950972020447594|-1.0924448954824844|1|0|False|1|1
49731|N-(2-ethylphenyl)-4-(2-methoxyethylamino)butanamide|CCc1ccccc1NC(=O)CCCNCCOC|19|264.3689999999999|2.2036999999999995|50.36|3|2|0.5333333333333333|9|1|1|19|0|0.672305895847141|0.3561380639105882|1.8176207383963128|-1.3069038600140417|1|0|False|1|1
49732|N-(2,6-dimethylphenyl)-2-(2-ethoxyethylamino)acetamide|CCOCCNCC(=O)Nc1c(C)cccc1C|18|250.342|1.86804|50.36|3|2|0.5|7|1|1|18|0|0.7263256013726734|0.4060344197748536|1.910653887530376|-1.5608795152431565|1|0|False|1|1
49734|N-(2,6-dimethylphenyl)-2-(2-methoxypropylamino)acetamide|COC(C)CNCC(=O)Nc1c(C)cccc1C|18|250.342|1.86644|50.36|3|2|0.5|6|1|1|18|2|0.8100440075338062|0.406867922823414|2.532488041652247|-1.1428378512414226|1|0|False|1|1
49735|7-methoxy-3-methyl-2-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;chloride|COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1C[NH+]1CCCCC1|27|364.46500000000026|3.3458200000000016|43.88|3|1|0.3478260869565217|4|4|3|27|0|0.7721381155051837|0.6654859346075127|3.3204703405362457|0.3119887098064667|1|0|False|1|1
49736|7-methoxy-3-methyl-2-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one|COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN1CCCCC1|27|363.4570000000003|4.762920000000005|42.68|4|0|0.3478260869565217|4|4|3|27|0|0.6700092396368056|0.645119270148686|2.2221543642048847|-0.1339475357450888|1|0|False|1|1
49739|3-ethyl-7-methoxy-2-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one;chloride|CCc1c(-c2ccccc2)oc2c(C[NH+]3CCCCC3)c(OC)ccc2c1=O|28|378.4920000000001|3.5998000000000028|43.88|3|1|0.375|5|4|3|28|0|0.7377610168407293|0.6908897207202981|3.37813062158574|0.3072631628190929|1|0|False|1|1
49740|3-ethyl-7-methoxy-2-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one|CCc1c(-c2ccccc2)oc2c(CN3CCCCC3)c(OC)ccc2c1=O|28|377.4840000000001|5.016900000000005|42.68000000000001|4|0|0.375|5|4|3|28|0|0.6262922511333209|0.668923604355027|2.320493014748134|-0.1227467882484785|0|0|False|1|1
49743|diethyl-[(7-hydroxy-4-oxo-2-phenylchromen-8-yl)methyl]azanium;chloride|CC[NH+](CC)Cc1c(O)ccc2c(=O)cc(-c3ccccc3)oc12|24|324.40000000000003|2.590300000000001|54.88|3|2|0.25|5|3|3|24|0|0.7583646418551844|0.6986460050518744|3.1839022610035927|0.5644837447943375|1|0|True|1|1
49744|8-(diethylaminomethyl)-7-hydroxy-2-phenylchromen-4-one|CCN(CC)Cc1c(O)ccc2c(=O)cc(-c3ccccc3)oc12|24|323.39200000000005|4.007400000000003|53.68|4|1|0.25|5|3|3|24|0|0.7706753220164172|0.8029453249124141|2.2649432112298378|0.0337348559720458|1|0|True|1|1
49745|1-[chloro-[chloro-(2-nitrophenyl)methoxy]methyl]-2-nitrobenzene|O=[N+]([O-])c1ccccc1C(Cl)OC(Cl)c1ccccc1[N+](=O)[O-]|23|357.14900000000006|4.694600000000003|95.51|5|0|0.1428571428571428|6|2|2|23|4|0.4243373831561632|0.6808433310171366|3.4596900817065537|-0.4701881685069305|1|0|False|1|1
49746|2-(5-ethylpyridin-2-yl)-1H-benzimidazole|CCc1ccc(-c2nc3ccccc3[nH]2)nc1|17|223.279|3.1873000000000005|41.57|2|1|0.1428571428571428|2|3|3|17|0|0.7245140694653383|0.4060508434873218|1.9861441203020949|-1.2619036339556882|1|0|False|1|1
49747|2-(6-ethylpyridin-2-yl)-1H-benzimidazole|CCc1cccc(-c2nc3ccccc3[nH]2)n1|17|223.279|3.1873000000000014|41.57|2|1|0.1428571428571428|2|3|3|17|0|0.7245140694653383|0.4060508434873218|2.056227812609785|-1.2729356317955938|1|0|False|1|1
49748|6-methyl-2-(6-methylpyridin-2-yl)-1H-benzimidazole|Cc1ccc2nc(-c3cccc(C)n3)[nH]c2c1|17|223.279|3.241740000000001|41.57|2|1|0.1428571428571428|1|3|3|17|0|0.6876913758589047|0.3782914937905842|2.060626707429252|-1.5208692922468767|1|0|False|1|1
49749|6-methoxy-2-(6-methylpyridin-2-yl)-1H-benzimidazole|COc1ccc2nc(-c3cccc(C)n3)[nH]c2c1|18|239.278|2.9419200000000005|50.8|3|1|0.1428571428571428|2|3|3|18|0|0.7476171800100166|0.5317235636204539|2.045677852027417|-1.2230201528851057|1|0|False|1|1
49750|6-chloro-2-(6-methylpyridin-2-yl)-1H-benzimidazole|Cc1cccc(-c2nc3ccc(Cl)cc3[nH]2)n1|17|243.69700000000003|3.586720000000001|41.57|2|1|0.0769230769230769|1|3|3|17|0|0.7097362306867065|0.3870150790391407|2.0802402082141818|-1.693831504097406|1|0|False|1|1
49752|3-methyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide|CC(C)CC(=O)Nc1nnc(-c2ccccc2)o1|18|245.282|2.7212000000000005|68.02000000000001|4|1|0.3076923076923077|4|2|2|18|0|0.8987836326486385|0.6781529657100689|1.9525900866253991|-1.6748176952876834|1|0|False|1|1
49755|2-(1H-indol-3-yl)ethyl-di(propan-2-yl)azanium;chloride|CC(C)[NH+](CCc1c[nH]c2ccccc12)C(C)C|18|245.39|2.412100000000001|20.23|0|2|0.5|5|2|2|18|0|0.8067267745477424|0.2811592464137883|3.2188689644534527|-0.0826523210064738|1|0|False|1|1
49756|2-(5-methoxy-2-methyl-1H-indol-3-yl)-N,N-dimethylethanamine|COc1ccc2[nH]c(C)c(CCN(C)C)c2c1|17|232.327|2.5890200000000005|28.26|2|1|0.4285714285714285|4|2|2|17|0|0.8772844299527793|0.3837712223977998|2.078435157945302|-0.6469378087413351|1|0|True|1|1
49776|N-[3,5-di(pyridin-1-ium-1-yl)-1,2,4-triazol-1-yl]pyridine-4-carboxamide;dichloride|O=C(Nn1nc(-[n+]2ccccc2)nc1-[n+]1ccccc1)c1ccncc1|26|345.3660000000001|0.6103999999999994|80.46000000000001|5|1|0.0|4|4|4|26|0|0.5497349609977903|0.7371117246074855|3.3792718471060184|-0.6591543658595385|1|0|False|1|1
49777|N-[3,5-di(pyridin-1-ium-1-yl)-1,2,4-triazol-1-yl]pyridine-4-carboxamide|O=C(Nn1nc(-[n+]2ccccc2)nc1-[n+]1ccccc1)c1ccncc1|26|345.3660000000001|0.6103999999999994|80.46000000000001|5|1|0.0|4|4|4|26|0|0.5497349609977903|0.7371117246074855|3.3792718471060184|-0.6591543658595385|1|0|False|1|1
49779|3-acetamido-5-(dimethylcarbamoyl)-2,4,6-triiodobenzoic acid|CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)N(C)C)c1I|21|627.9420000000001|2.8588000000000013|86.71|3|2|0.25|3|1|1|21|0|0.5052204372147309|0.4430351400134573|2.820825623334926|-0.5998715780838525|0|0|False|1|1
49781|3-acetamido-5-(ethylcarbamoyl)-2,4,6-triiodobenzoic acid|CCNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|21|627.9420000000002|2.9067000000000007|95.5|3|3|0.25|4|1|1|21|0|0.4478785689530328|0.4178311482576119|2.750130799919349|-0.588502892863662|0|0|False|1|1
49783|3-acetamido-5-carbamoyl-2,4,6-triiodobenzoic acid|CC(=O)Nc1c(I)c(C(N)=O)c(I)c(C(=O)O)c1I|19|599.8880000000001|2.2559|109.49|3|3|0.1|3|1|1|19|0|0.4633612684018357|0.3934423657210573|2.815491251216825|-0.3600482130421789|0|0|False|1|1
49785|3-(butanoylamino)-2,4,6-triiodo-5-(pentylcarbamoyl)benzoic acid|CCCCCNC(=O)c1c(I)c(NC(=O)CCC)c(I)c(C(=O)O)c1I|26|698.0770000000002|4.857200000000004|95.5|3|3|0.4705882352941176|9|1|1|26|0|0.2540798809237448|0.3429049972183993|2.628961930935233|-0.4579831402882653|0|0|False|1|1
49789|N,N,4-trimethyl-3-(naphthalen-1-ylmethyl)pentan-1-amine|CC(C)C(CCN(C)C)Cc1cccc2ccccc12|20|269.432|4.606200000000005|3.24|1|0|0.4736842105263157|6|2|2|20|2|0.740160529762888|0.3586277230616996|2.566561174003104|-0.250226698508185|1|0|False|1|1
49792|2-[2-(dimethylamino)ethyl]-3-methyl-2-(naphthalen-1-ylmethyl)butanamide|CC(C)C(CCN(C)C)(Cc1cccc2ccccc12)C(N)=O|23|312.4570000000001|3.4617000000000013|46.33|2|1|0.45|7|2|2|23|2|0.850776829838842|0.4915195076313964|2.9753109757613245|-0.2736327577188043|1|0|False|1|1
49793|2-[2-(dimethylamino)ethyl]-3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile|CC(C)C(C#N)(CCN(C)C)Cc1cccc2ccccc12|22|294.442|4.499980000000004|27.03|2|0|0.45|6|2|2|22|2|0.7840295952347349|0.3552617730924529|3.084299820287704|-0.4677993637190953|1|0|False|1|1
49796|[8-chloro-5-[(4-chlorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-dimethylazanium;chloride|C[NH+](C)C1CCCc2c(OCc3ccc(Cl)cc3)ccc(Cl)c21|23|351.2970000000001|4.094300000000003|13.670000000000002|1|1|0.3684210526315789|4|3|2|23|2|0.8758805938594605|0.3120170761878171|3.386648761052955|-0.4762664715628131|1|0|False|1|1
49797|8-chloro-5-[(4-chlorophenyl)methoxy]-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine|CN(C)C1CCCc2c(OCc3ccc(Cl)cc3)ccc(Cl)c21|23|350.28900000000004|5.5114000000000045|12.47|2|0|0.3684210526315789|4|3|2|23|2|0.7207328511763903|0.3068612107563307|2.684022488863606|-0.5787884805269435|0|0|False|1|1
49798|N-[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)ethyl]-2-phenylacetamide|COc1cc2c(cc1CCNC(=O)Cc1ccccc1)CCC2|23|309.4090000000001|3.085300000000002|38.33|2|1|0.35|6|3|2|23|0|0.8903104121974547|0.4664543850897545|1.9111790381862328|-0.5909013944795347|1|0|False|1|1
49799|3-(hexanoylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoate;methyl(2,3,4,5,6-pentahydroxyhexyl)azanium|CCCCCC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)NC)c1I|24|669.0150000000001|2.7423|98.33|4|2|0.4|7|1|1|24|0|0.345209669558989|0.5237429683754117|3.053463573220788|-0.5027382489286291|0|0|False|1|1
49800|3-(hexanoylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid|CCCCCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NC)c1I|24|670.0230000000001|4.077000000000002|95.5|3|3|0.4|7|1|1|24|0|0.3015292081232398|0.4128350972951552|2.656166869924084|-0.3097556072885041|0|0|False|1|1
49801|methyl(2,3,4,5,6-pentahydroxyhexyl)azanium;2,4,6-triiodo-3-(methylcarbamoyl)-5-(propanoylamino)benzoate|CCC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)NC)c1I|21|626.9340000000002|1.572|98.33|4|2|0.25|4|1|1|21|0|0.4963142236098348|0.5242118365497448|3.2298487486372984|-0.7714338825763382|0|0|False|1|1
49802|2,4,6-triiodo-3-(methylcarbamoyl)-5-(propanoylamino)benzoic acid|CCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NC)c1I|21|627.9420000000001|2.9067000000000007|95.5|3|3|0.25|4|1|1|21|0|0.4478785689530328|0.4178311482576119|2.7663359281244784|-0.5508822921304809|0|0|False|1|1
49804|N-[[4-(dimethylamino)phenyl]carbamoyl]-5-methyl-2-oxo-3-prop-2-enyloxolane-3-carboxamide|C=CCC1(C(=O)NC(=O)Nc2ccc(N(C)C)cc2)CC(C)OC1=O|25|345.3990000000001|2.2986000000000004|87.74000000000001|5|2|0.3888888888888889|5|2|1|25|4|0.4856323605511183|0.5708797557461529|3.5906573626210605|-0.4531295475378735|1|0|True|1|1
49805|(3S,4S)-3,4-dihydrobenzo[a]anthracene-3,4-diol|OC1C=Cc2c(ccc3cc4ccccc4cc23)C1O|20|262.308|3.4141000000000026|40.46|2|2|0.1111111111111111|0|4|3|20|4|0.6094202746465475|0.3807012704743947|3.1987584876027464|1.2095073215926295|1|0|False|1|1
49806|3-(butanoylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoate;methyl(2,3,4,5,6-pentahydroxyhexyl)azanium|CCCC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)NC)c1I|22|640.9610000000001|1.9621|98.33|4|2|0.3076923076923077|5|1|1|22|0|0.4813673147459628|0.5326518990489392|3.167283681073396|-0.6703607846109136|0|0|False|1|1
49807|3-(butanoylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid|CCCC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NC)c1I|22|641.969|3.2968|95.5|3|3|0.3076923076923077|5|1|1|22|0|0.4304992917955414|0.4228003348548932|2.728166272166515|-0.4598342664580498|0|0|False|1|1
49811|2-(diethylamino)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone|CCN(CC)CC(=O)c1c2c(cc3c1CCC3)CCC2|20|271.404|3.188500000000002|20.31|2|0|0.6111111111111112|5|3|1|20|0|0.7666006735816828|0.2274201843876792|2.6125587103711947|-0.4847988337905099|1|0|False|1|1
49813|2-(dipropylamino)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone|CCCN(CCC)CC(=O)c1c2c(cc3c1CCC3)CCC2|22|299.4580000000001|3.968700000000004|20.31|2|0|0.65|7|3|1|22|0|0.7100998797029384|0.2367010518787171|2.6424881923515926|-0.5740303419758728|1|0|False|1|1
49815|2-[benzyl(methyl)amino]-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone|CN(CC(=O)c1c2c(cc3c1CCC3)CCC2)Cc1ccccc1|24|319.44799999999987|3.978700000000004|20.31|2|0|0.4090909090909091|5|4|2|24|0|0.7770688974448661|0.3392184670468911|2.375809946847161|-0.7070380046272163|1|0|False|1|1
49817|2-[benzyl(propan-2-yl)amino]-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone|CC(C)N(CC(=O)c1c2c(cc3c1CCC3)CCC2)Cc1ccccc1|26|347.502|4.757300000000005|20.31|2|0|0.4583333333333333|6|4|2|26|0|0.7024619739287632|0.3520356100731929|2.4939956433098143|-0.6595856332268345|1|0|False|1|1
49819|2-[benzyl(prop-2-ynyl)amino]-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone|C#CCN(CC(=O)c1c2c(cc3c1CCC3)CCC2)Cc1ccccc1|26|343.47|3.982100000000004|20.31|2|0|0.375|6|4|2|26|0|0.583966618066258|0.3503518513403392|2.6979339429049567|-0.8486893636134384|1|0|False|1|1
49821|1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-pyrrolidin-1-ylethanone|O=C(CN1CCCC1)c1c2c(cc3c1CCC3)CCC2|20|269.388|2.9425000000000017|20.31|2|0|0.6111111111111112|3|4|1|20|0|0.7863709618979382|0.2096759182466246|2.458440436851673|-0.60700962438022|1|0|False|1|1
49823|1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-piperidin-1-ylethanone|O=C(CN1CCCCC1)c1c2c(cc3c1CCC3)CCC2|21|283.415|3.332600000000002|20.31|2|0|0.631578947368421|3|4|1|21|0|0.7930835550642183|0.2134519563408426|2.446075382218769|-0.5946724746954002|1|0|False|1|1
49825|1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-morpholin-4-ylethanone|O=C(CN1CCOCC1)c1c2c(cc3c1CCC3)CCC2|21|285.387|2.1789000000000005|29.540000000000003|3|0|0.6111111111111112|3|4|1|21|0|0.7973022392917287|0.282038724937825|2.5192076402832857|-0.8204669700503529|1|0|False|1|1
49826|1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone;dihydrochloride|CN1CCN(CC(=O)c2c3c(cc4c2CCC4)CCC3)CC1|22|298.43000000000006|2.0941|23.55|3|0|0.631578947368421|3|4|1|22|0|0.7985061781341474|0.2712413844911031|2.5078589341098336|-0.6880229098490095|1|0|False|1|1
49827|1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone|CN1CCN(CC(=O)c2c3c(cc4c2CCC4)CCC3)CC1|22|298.43000000000006|2.0941|23.55|3|0|0.631578947368421|3|4|1|22|0|0.7985061781341474|0.2712413844911031|2.5078589341098336|-0.6880229098490095|1|0|False|1|1
49831|2-(3,4-dichlorophenyl)-1H-benzimidazole|Clc1ccc(-c2nc3ccccc3[nH]2)cc1Cl|17|263.12700000000007|4.5367000000000015|28.68|1|1|0.0|1|3|3|17|0|0.6857015186288568|0.3011199482158394|1.7934100669268993|-1.437835500972488|1|0|False|1|1
49834|2-[(2,3-dimethylphenoxy)methyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|Cc1cccc(OCC2=NCC[NH2+]2)c1C|15|205.28099999999995|0.6577399999999999|38.2|2|1|0.4166666666666667|3|2|1|15|0|0.7730816109784662|0.2608170517876724|3.534522743133076|-0.74553215365464|1|0|False|1|1
49835|2-[(2,3-dimethylphenoxy)methyl]-4,5-dihydro-1H-imidazole|Cc1cccc(OCC2=NCCN2)c1C|15|204.273|1.6839399999999998|33.62|3|1|0.4166666666666667|3|2|1|15|0|0.812418712912585|0.315959877860797|2.40981576638889|-0.7125264034431068|1|0|False|1|1
49838|5-methyl-1,2-dihydrochrysene-1,2-diol|Cc1cc2ccccc2c2ccc3c(c12)C=CC(O)C3O|21|276.335|3.7225200000000034|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6142795458989966|0.3870607903061246|3.295526896197856|1.1852775096229902|1|0|False|1|1
49839|chrysen-5-ylmethanol|OCc1cc2ccccc2c2ccc3ccccc3c12|20|258.32|4.638500000000003|20.23|1|1|0.0526315789473684|1|4|4|20|0|0.4930974027908845|0.2458553899850784|1.891487372966406|0.39356698520306|1|0|False|1|1
49841|2-[3-(N-ethylanilino)-2-hydroxypropyl]guanidine|CCN(CC(O)CN=C(N)N)c1ccccc1|17|236.319|0.1472000000000009|87.86999999999999|3|3|0.4166666666666667|6|1|1|17|2|0.4843180264204694|0.3697378637835885|2.8392197345929766|-0.1777116014094941|1|0|False|1|1
49843|2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine|NC(N)=NCC(O)CN(c1ccccc1)c1ccccc1|21|284.363|1.4590000000000003|87.87|3|3|0.1875|6|2|2|21|2|0.5533129585767486|0.5662916249320605|2.7612574605822964|0.1542830491511619|1|0|False|1|1
49845|2-[2-hydroxy-3-(2-methylanilino)propyl]guanidine|Cc1ccccc1NCC(O)CN=C(N)N|16|222.292|0.0412199999999999|96.66|3|4|0.3636363636363636|5|1|1|16|2|0.4175708959078957|0.2764970443694969|2.713306441372586|-0.1329966406312375|0|0|False|1|1
49847|2-[3-(2,5-dimethylanilino)-2-hydroxypropyl]guanidine|Cc1ccc(C)c(NCC(O)CN=C(N)N)c1|17|236.319|0.3496400000000004|96.66|3|4|0.4166666666666667|5|1|1|17|2|0.4378822088217302|0.282606050047695|2.802579686204732|-0.3305576154607529|0|0|False|1|1
49849|2-[3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine|Cc1ccc(NCC(O)CN=C(N)N)c(Br)c1|17|301.188|0.80372|96.66|3|4|0.3636363636363636|5|1|1|17|2|0.4776651195029158|0.3059848980395874|2.935969318311754|-0.2982131915759883|0|0|False|1|1
49851|2-[2-hydroxy-3-(2-methoxyanilino)propyl]guanidine|COc1ccccc1NCC(O)CN=C(N)N|17|238.291|-0.2585999999999989|105.89|4|4|0.3636363636363636|6|1|1|17|2|0.4034619831128606|0.3212504195019652|2.6905415021870844|0.0509152130991471|0|0|True|1|1
49855|7,12-dimethylbenzo[a]anthracene-3,9-diol|Cc1c2cc(O)ccc2c(C)c2c1ccc1cc(O)ccc12|22|288.346|5.174240000000005|40.46|2|2|0.1|0|4|4|22|0|0.3457957840000376|0.3480682108686955|2.327733034606112|0.7742407454223543|0|0|False|1|1
49857|N-[[6-(acetamidomethyl)pyridin-2-yl]methyl]acetamide|CC(=O)NCc1cccc(CNC(C)=O)n1|16|221.26|0.3537999999999999|71.09|3|2|0.3636363636363636|4|1|1|16|0|0.7704936106960476|0.392599469537443|2.0609600138098703|-1.1117926558268|1|0|False|1|1
49861|[3-(4-chlorophenyl)-4-ethoxy-3-ethoxycarbonyl-4-oxobutyl]azanium;chloride|CCOC(=O)C(CC[NH3+])(C(=O)OCC)c1ccc(Cl)cc1|21|314.789|1.336|80.24|4|1|0.4666666666666667|7|1|1|21|0|0.6080701367075917|0.5250862071813882|2.874296252011117|-0.3766444195253142|1|0|False|1|1
49863|[4-ethoxy-3-ethoxycarbonyl-3-(4-methoxyphenyl)-4-oxobutyl]azanium;chloride|CCOC(=O)C(CC[NH3+])(C(=O)OCC)c1ccc(OC)cc1|22|310.37|0.6912000000000009|89.47|5|1|0.5|8|1|1|22|0|0.5634950281052222|0.5124090880136103|2.8081456648790635|-0.1242685736100727|1|0|False|1|1
49865|[3-(1,3-benzodioxol-5-yl)-4-ethoxy-3-ethoxycarbonyl-4-oxobutyl]azanium;chloride|CCOC(=O)C(CC[NH3+])(C(=O)OCC)c1ccc2c(c1)OCO2|23|324.35300000000007|0.4113|98.7|6|1|0.5|7|2|1|23|0|0.5760611264850634|0.4921425658089123|3.050210926819988|-0.0696695009807391|1|0|False|1|1
49867|(4-ethoxy-3-ethoxycarbonyl-4-oxo-3-phenylbutyl)azanium;chloride|CCOC(=O)C(CC[NH3+])(C(=O)OCC)c1ccccc1|20|280.344|0.6826000000000005|80.24|4|1|0.4666666666666667|7|1|1|20|0|0.5881809737069963|0.4991965651528273|2.8326383128739536|-0.12924212930918|1|0|False|1|1
49869|[3-(3,4-dimethylphenyl)-4-ethoxy-3-ethoxycarbonyl-4-oxobutyl]azanium;chloride|CCOC(=O)C(CC[NH3+])(C(=O)OCC)c1ccc(C)c(C)c1|22|308.398|1.2994400000000002|80.24|4|1|0.5294117647058824|7|1|1|22|0|0.6079757208050303|0.5214482616197141|2.957210188999012|-0.3829823741076182|1|0|False|1|1
49871|(4-ethoxy-3-ethoxycarbonyl-2-methyl-4-oxo-3-phenylbutyl)azanium;chloride|CCOC(=O)C(C(=O)OCC)(c1ccccc1)C(C)C[NH3+]|21|294.37100000000004|0.9286000000000004|80.24000000000001|4|1|0.5|7|1|1|21|2|0.5990093409219722|0.5096490985192721|3.509390416047884|-0.2631718320130524|1|0|False|1|1
49873|[3-(2-acetyloxy-2-phenylacetyl)oxy-2,2-dimethylpropyl]-diethylazanium;chloride|CC[NH+](CC)CC(C)(C)COC(=O)C(OC(C)=O)c1ccccc1|24|336.452|1.7849000000000004|57.04|4|1|0.5789473684210527|9|1|1|24|2|0.6986373271171554|0.450254606785837|3.771834099761448|0.1450695480017667|1|0|False|1|1
49883|N,N-diethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine|CCN(CC)CCCN1c2ccccc2Sc2cccnc21|22|313.47|4.416200000000004|19.37|4|0|0.3888888888888889|6|3|2|22|0|0.7858634039664841|0.4794106244036683|2.362407251417526|-1.6209553128440868|1|0|False|1|1
49887|(4-pyrimidin-2-ylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC|26|358.3980000000002|1.4648|77.02000000000001|7|0|0.3888888888888889|5|3|2|26|0|0.8007767593248168|0.5575291539680033|2.054160466594638|-1.2201991607467657|1|0|False|1|1
49888|2,3,4,6,8-pentachlorodibenzofuran|Clc1cc(Cl)c2oc3c(Cl)c(Cl)c(Cl)cc3c2c1|18|340.4200000000001|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.5716424275617733|-0.3660925414939945|0|0|False|1|1
49896|1-(3,4-dichlorothiophen-2-yl)propan-2-amine|CC(N)Cc1scc(Cl)c1Cl|11|210.129|2.944600000000001|26.02|2|1|0.4285714285714285|2|1|1|11|2|0.7973235642320989|0.2293938945410303|3.5958758210096926|-0.7933777954101|1|0|False|1|1
49898|1-(4,5-dichlorothiophen-2-yl)propan-2-amine|CC(N)Cc1cc(Cl)c(Cl)s1|11|210.129|2.944600000000001|26.02|2|1|0.4285714285714285|2|1|1|11|2|0.797323564232099|0.2293938945410303|3.4574906751210968|-0.6340909418091|1|0|False|1|1
49900|1-(3,5-dichlorothiophen-2-yl)propan-2-amine|CC(N)Cc1sc(Cl)cc1Cl|11|210.129|2.944600000000001|26.02|2|1|0.4285714285714285|2|1|1|11|2|0.797323564232099|0.2293938945410303|3.4771426645110184|-0.9607895629952818|1|0|False|1|1
49901|N-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine|CC1(C)CN=C(NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1|35|494.4830000000001|6.3818000000000055|48.78|4|2|0.28|5|3|2|35|0|0.2878963227065212|0.7957932398909972|3.1737164418535624|-0.0767847044926542|0|0|False|1|1
49902|azanium;3,6-di(nonyl)naphthalene-1-sulfonate|CCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCC)cc2c1|32|459.71600000000046|8.330100000000007|57.2|3|0|0.6428571428571429|17|2|2|32|0|0.1763679518867837|0.421492674978547|2.549267236901432|0.0002460321317781|0|0|False|1|1
49903|3,6-di(nonyl)naphthalene-1-sulfonic acid|CCCCCCCCCc1ccc2c(S(=O)(=O)O)cc(CCCCCCCCC)cc2c1|32|460.7240000000005|8.672700000000004|54.370000000000005|2|1|0.6428571428571429|17|2|2|32|0|0.1896611648927118|0.4021162712212486|2.3053132216858785|0.0944819434104343|0|0|False|1|1
49905|2-(2,6-dichlorophenyl)-1,1-dimethylguanidine|CN(C)C(N)=Nc1c(Cl)cccc1Cl|14|232.11400000000003|2.5012000000000008|41.62|1|1|0.2222222222222222|1|1|1|14|0|0.5965845064695073|0.2037368674638385|2.617630273841826|-0.961223313882714|1|0|False|1|1
49906|2-[[(2,6-dichloroanilino)-(dimethylamino)methylidene]amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN=C(Nc1c(Cl)cccc1Cl)N(C)C|21|332.29900000000004|2.2476000000000003|32.07|1|2|0.5333333333333333|6|1|1|21|0|0.6185843390034136|0.2707164165320185|3.766178033387636|-0.7551809516408523|1|0|False|1|1
49907|3-(2,6-dichlorophenyl)-2-[2-(diethylamino)ethyl]-1,1-dimethylguanidine|CCN(CC)CCN=C(Nc1c(Cl)cccc1Cl)N(C)C|21|331.2910000000001|3.6647000000000016|30.87|2|1|0.5333333333333333|6|1|1|21|0|0.6373975439451617|0.3207196823570403|2.684042810715571|-1.1761280467235191|1|0|False|1|1
49908|[N'-(2,6-dichlorophenyl)-N-(4-methoxyphenyl)carbamimidoyl]-dimethylazanium;chloride|COc1ccc(NC(=Nc2c(Cl)cccc2Cl)[NH+](C)C)cc1|22|339.2460000000001|3.246100000000001|38.06|2|2|0.1875|3|2|2|22|0|0.6655227372853348|0.446315915153156|3.0314318061148784|-0.8602822119007043|1|0|False|1|1
49909|2-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1,1-dimethylguanidine|COc1ccc(NC(=Nc2c(Cl)cccc2Cl)N(C)C)cc1|22|338.2380000000001|4.663200000000003|36.86|2|1|0.1875|3|2|2|22|0|0.6530277062790987|0.4382879821603238|2.385640381146404|-0.9904404118894315|1|0|False|1|1
49910|[N-(4-chlorophenyl)-N'-(2,6-dichlorophenyl)carbamimidoyl]-dimethylazanium;chloride|C[NH+](C)C(=Nc1c(Cl)cccc1Cl)Nc1ccc(Cl)cc1|21|343.6650000000001|3.890900000000002|28.83|1|2|0.1333333333333333|2|2|2|21|0|0.628404068685209|0.3240865374128384|3.1075009148618777|-1.0443727109438332|1|0|False|1|1
49911|3-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1,1-dimethylguanidine|CN(C)C(=Nc1c(Cl)cccc1Cl)Nc1ccc(Cl)cc1|21|342.65700000000004|5.308000000000003|27.63|1|1|0.1333333333333333|2|2|2|21|0|0.5915130054804865|0.3166860436255146|2.428306485153655|-1.1807289204558336|0|0|False|1|1
49912|heptyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)azanium;methanesulfonate|CCCCCCC[NH2+]C1CCCc2cc(OC)ccc21|20|276.444|3.6064000000000025|25.84|1|1|0.6666666666666666|8|2|1|20|2|0.7212179131446086|0.2339142573035604|3.5015955241357286|0.1988878670455549|1|0|False|1|1
49913|N-heptyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine|CCCCCCCNC1CCCc2cc(OC)ccc21|20|275.436|4.632600000000004|21.26|2|1|0.6666666666666666|8|2|1|20|2|0.6982364306818666|0.2688244680679903|2.424001890183476|-0.064622142928095|1|0|False|1|1
49914|(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-octylazanium;chloride|CCCCCCCC[NH2+]C1CCCc2cc(OC)ccc21|21|290.471|3.996500000000003|25.84|1|1|0.6842105263157895|9|2|1|21|2|0.6835489740542587|0.2113868060071586|3.4641870444410614|0.1894170162338618|1|0|False|1|1
49915|6-methoxy-N-octyl-1,2,3,4-tetrahydronaphthalen-1-amine|CCCCCCCCNC1CCCc2cc(OC)ccc21|21|289.463|5.022700000000005|21.26|2|1|0.6842105263157895|9|2|1|21|2|0.6442544140748927|0.2426152015943534|2.439589818715966|-0.0615448980267571|0|0|False|1|1
49916|(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-nonylazanium;chloride|CCCCCCCCC[NH2+]C1CCCc2cc(OC)ccc21|22|304.498|4.386600000000003|25.84|1|1|0.7|10|2|1|22|2|0.6375131100021822|0.1917485446065961|3.4332562357984227|0.1808071518595954|1|0|False|1|1
49917|6-methoxy-N-nonyl-1,2,3,4-tetrahydronaphthalen-1-amine|CCCCCCCCCNC1CCCc2cc(OC)ccc21|22|303.49|5.412800000000006|21.26|2|1|0.7|10|2|1|22|2|0.5832478808667743|0.2198034622601161|2.456687005029192|-0.0587474026619045|0|0|False|1|1
49918|cyclohexyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)azanium;chloride|COc1ccc2c(c1)CCCC2[NH2+]C1CCCCC1|19|260.40099999999995|2.968700000000001|25.84|1|1|0.6470588235294118|3|3|1|19|2|0.8880752519440831|0.21786873902519|3.655925091366953|0.0603465019874052|1|0|False|1|1
49919|N-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine|COc1ccc2c(c1)CCCC2NC1CCCCC1|19|259.393|3.994900000000003|21.26|2|1|0.6470588235294118|3|3|1|19|2|0.8857337967554645|0.2510916122571903|2.4829259155427774|-0.3399899158797527|1|0|False|1|1
49920|N-cyclopropyl-6-methoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine|COc1ccc2c(c1)CCC(N(C)C1CC1)C2|17|231.339|2.646700000000001|12.47|2|0|0.6|3|3|1|17|2|0.7926826082287177|0.1806743548309833|2.7110523450676087|-0.5571932355505765|1|0|False|1|1
49921|N-cyclopropyl-5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-amine|COc1cccc2c1CCC(NC1CC1)C2C|17|231.339|2.8655000000000017|21.26|2|1|0.6|3|3|1|17|4|0.8633789502969915|0.2422429643964355|3.1225537037600883|0.0988860918690824|1|0|False|1|1
49922|N-(3-chloropropyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine|COc1ccc2c(c1)CCC(NCCCCl)C2|17|253.773|2.771000000000001|21.26|2|1|0.5714285714285714|5|2|1|17|2|0.6437058867407304|0.2676940761956655|2.6239326040942945|-0.3518572992650413|1|0|False|1|1
49923|1,2,3,4,8-pentachlorodibenzofuran|Clc1ccc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c1|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.3219432256502195|0.2189276408399436|2.5284311245790416|0.0370158885458222|0|0|False|1|1
49924|11-methyl-1,2-dihydrochrysene-1,2-diol|Cc1cc2c(c3ccc4ccccc4c13)C=CC(O)C2O|21|276.335|3.7225200000000034|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6142795458989966|0.3870607903061246|3.3135245885055484|1.0837697912008473|1|0|False|1|1
49933|(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium;ethanesulfonate|CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1|23|318.5250000000002|4.721100000000004|20.23|1|1|0.7142857142857143|8|2|1|23|2|0.6875795926365253|0.2323336297400433|3.175876216674258|0.0562986039694608|1|0|False|1|1
49934|butane-1-sulfonate;(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium|CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1|23|318.5250000000002|4.721100000000004|20.23|1|1|0.7142857142857143|8|2|1|23|2|0.6875795926365253|0.2323336297400433|3.175876216674258|0.0562986039694608|1|0|False|1|1
49936|(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium;hexane-1-sulfonate|CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1|23|318.5250000000002|4.721100000000004|20.23|1|1|0.7142857142857143|8|2|1|23|2|0.6875795926365253|0.2323336297400433|3.175876216674258|0.0562986039694608|1|0|False|1|1
49938|(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium;octane-1-sulfonate|CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1|23|318.5250000000002|4.721100000000004|20.23|1|1|0.7142857142857143|8|2|1|23|2|0.6875795926365253|0.2323336297400433|3.175876216674258|0.0562986039694608|1|0|False|1|1
49942|methyl-[(4-nitrophenyl)methylideneamino]cyanamide|CN(C#N)N=Cc1ccc([N+](=O)[O-])cc1|15|204.189|1.34158|82.53|5|0|0.1111111111111111|3|1|1|15|0|0.2443686485795195|0.3730921108715428|2.839414169460577|-1.602665445016987|1|0|False|1|1
49944|N-(2,6-dichlorophenyl)-2-morpholin-2-ylacetamide|O=C(CC1CNCCO1)Nc1c(Cl)cccc1Cl|18|289.16200000000003|2.3104000000000005|50.36|3|2|0.4166666666666667|3|2|1|18|2|0.8974603969487903|0.3916880185623432|2.6827610308479244|-1.0933613671113331|1|0|False|1|1
49945|2-[bis(2-hydroxyethyl)amino]-N-(2,6-dichlorophenyl)acetamide|O=C(CN(CCO)CCO)Nc1c(Cl)cccc1Cl|19|307.177|1.2184999999999997|72.80000000000001|4|3|0.4166666666666667|7|1|1|19|0|0.7080514263320041|0.476246810236852|2.144932671335169|-1.5949936787219472|1|0|False|1|1
49946|N-(2,6-dichlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide|CN1CCN(CC(=O)Nc2c(Cl)cccc2Cl)CC1|19|302.2050000000001|2.1793000000000005|35.58|3|1|0.4615384615384615|3|2|1|19|0|0.9293892326328276|0.3580842265609683|1.8284283339454177|-1.9900169635965688|1|0|False|1|1
49947|2-amino-N-(2,6-dichlorophenyl)acetamide|NCC(=O)Nc1c(Cl)cccc1Cl|13|219.071|1.8906|55.120000000000005|2|2|0.125|2|1|1|13|0|0.7973484076733672|0.2786189270458561|1.86030568407476|-1.4025392988519614|1|0|False|1|1
49948|2-(diethylamino)-N-(2,4,6-trichlorophenyl)acetamide|CCN(CC)CC(=O)Nc1c(Cl)cc(Cl)cc1Cl|18|309.624|3.927100000000003|32.34|2|1|0.4166666666666667|5|1|1|18|0|0.8936195585280656|0.3146885163580751|2.0418606182996086|-1.8112824317043776|1|0|False|1|1
49949|2-morpholin-4-yl-N-(2,4,6-trichlorophenyl)acetamide|O=C(CN1CCOCC1)Nc1c(Cl)cc(Cl)cc1Cl|19|323.6070000000001|2.9175000000000013|41.57|3|1|0.4166666666666667|3|2|1|19|0|0.9297155764722808|0.384026595944204|1.9540678114490468|-2.1777606664132105|1|0|False|1|1
49950|N-(2,6-dichloro-4-nitrophenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl|20|320.17600000000004|3.181900000000001|75.48|4|1|0.4166666666666667|6|1|1|20|0|0.6450417620059801|0.5424602637534417|2.212232486247752|-1.97369518549269|1|0|False|1|1
49951|N-(4-amino-2,6-dichlorophenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(Cl)cc(N)cc1Cl|18|290.194|2.8559|58.36|3|2|0.4166666666666667|5|1|1|18|0|0.8197653151186944|0.4404239789253729|2.201053887530376|-1.6851734323210277|1|0|False|1|1
49952|N-[2,6-dichloro-4-(dimethylamino)phenyl]-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(Cl)cc(N(C)C)cc1Cl|20|318.24800000000005|3.339700000000001|35.580000000000005|3|1|0.5|6|1|1|20|0|0.8736719665879332|0.4011395805344016|2.249909699600435|-1.71431257710294|1|0|False|1|1
49953|N-[4-(benzylamino)-2,6-dichlorophenyl]-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(Cl)cc(NCc2ccccc2)cc1Cl|25|380.3190000000001|4.885800000000004|44.370000000000005|3|2|0.3157894736842105|8|2|2|25|0|0.6857496284386247|0.6230933230181442|2.050766620792027|-1.615076250298452|1|0|False|1|1
49954|N-(2,6-dichloro-4-phenylmethoxyphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(Cl)cc(OCc2ccccc2)cc1Cl|25|381.303|4.852700000000005|41.57000000000001|3|1|0.3157894736842105|8|2|2|25|0|0.7106639808176438|0.6052266590354423|2.0346951922206|-1.440078535157792|1|0|False|1|1
49955|N-(2,6-dichloro-4-methoxyphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(Cl)cc(OC)cc1Cl|19|305.20500000000004|3.282300000000001|41.57000000000001|3|1|0.4615384615384615|6|1|1|19|0|0.8766847420589049|0.4116900364031842|2.073355730854834|-1.5563270264010949|1|0|False|1|1
49956|(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium;decane-1-sulfonate|CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1|23|318.5250000000002|4.721100000000004|20.23|1|1|0.7142857142857143|8|2|1|23|2|0.6875795926365253|0.2323336297400433|3.175876216674258|0.0562986039694608|1|0|False|1|1
49959|(5-fluoro-12-methylbenzo[a]anthracen-7-yl)methanol|Cc1c2ccccc2c(CO)c2cc(F)c3ccccc3c12|22|290.337|5.086020000000004|20.23|1|1|0.1|1|4|4|22|0|0.3824027637209262|0.2545174151826446|2.2588486319120324|0.2909162505346682|0|0|False|1|1
49963|4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene|c1ccc2c(c1)ccc1c3c(ccc12)CCC1OC31|19|246.309|4.379100000000003|12.53|1|0|0.2222222222222222|0|5|3|19|4|0.4233968752858135|0.1984821127455197|3.041339911597896|0.8516709238060841|1|0|False|1|1
49968|[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylcyanamide|CC(C)Nc1nc(NC(C)C)nc(N(C)C#N)n1|18|249.322|1.4294799999999996|89.76|7|2|0.6363636363636364|5|1|1|18|0|0.6022617443758203|0.4216693883110809|3.024977925991914|-0.9078778118075056|1|0|False|1|1
49969|5-phenyldecane-1-sulfonic acid|CCCCCC(CCCCS(=O)(=O)O)c1ccccc1|20|298.448|4.408600000000003|54.370000000000005|2|1|0.625|10|1|1|20|2|0.5140091724311553|0.2743654309568192|2.488792767409697|0.3376364060484099|1|0|False|1|1
49973|2,3,7,8-tetrabromodibenzofuran|Brc1cc2oc3cc(Br)c(Br)cc3c2cc1Br|17|483.77900000000005|6.636000000000001|13.14|1|0|0.0|0|3|3|17|0|0.3494323222764343|0.2389043521279763|2.6015788322033195|0.0798341562886529|0|0|False|1|1
49978|2-[carbamoyl(nitroso)amino]-3-phenylpropanoic acid|NC(=O)N(N=O)C(Cc1ccccc1)C(=O)O|17|237.215|0.7444000000000004|113.06000000000002|4|2|0.2|5|1|1|17|2|0.5803760989536165|0.4552800657469206|2.93979808085356|0.0388713969865882|1|0|False|1|1
49984|2-azido-9H-fluorene|[N-]=[N+]=Nc1ccc2c(c1)Cc1ccccc1-2|16|207.236|4.199600000000003|48.760000000000005|1|0|0.0769230769230769|1|3|2|16|0|0.3259882781309522|0.2476351323636294|2.455356658654388|-0.2856540442924999|1|0|True|1|1
49990|2-[[3-[(2-sulfanylacetyl)amino]benzoyl]amino]acetic acid|O=C(O)CNC(=O)c1cccc(NC(=O)CS)c1|18|268.294|0.3692999999999994|95.5|4|4|0.1818181818181818|5|1|1|18|0|0.5801359834395152|0.3405341270021457|1.9305739817218992|-1.3687082615042168|1|0|False|1|1
49991|2-(3,5-dichlorophenoxy)ethanamine|NCCOc1cc(Cl)cc(Cl)c1|12|206.072|2.3309|35.25|2|1|0.25|3|1|1|12|0|0.8230382795087814|0.2637131727967816|1.9658758271421028|-0.7175649608261335|1|0|False|1|1
49992|3-(3,5-dichlorophenoxy)butanoic acid|CC(CC(=O)O)Oc1cc(Cl)cc(Cl)c1|15|249.093|3.235400000000001|46.53|2|1|0.3|4|1|1|15|2|0.8903921954933143|0.3148652313867287|2.571043112800199|-0.5855980974540401|1|0|False|1|1
49994|2,4-dihydroxy-5-(3-phenylprop-2-enoyl)benzoic acid|O=C(O)c1cc(C(=O)C=Cc2ccccc2)c(O)cc1O|21|284.26700000000005|2.6921000000000013|94.83|4|3|0.0|4|2|2|21|0|0.5923889471665522|0.6416175132808122|2.08462584854888|0.4765848480280287|1|0|False|1|1
49995|2-heptan-4-yl-1H-benzimidazole|CCCC(CCC)c1nc2ccccc2[nH]1|16|216.32800000000003|4.246700000000003|28.68|1|1|0.5|5|2|2|16|0|0.7949831808668382|0.3267741358777273|2.205081920164385|-0.7347101764885062|1|0|False|1|1
49996|1,2,4-tribromo-5-(2,5-dibromophenyl)benzene|Brc1ccc(Br)c(-c2cc(Br)c(Br)cc2Br)c1|17|548.692|7.166100000000003|0.0|0|0|0.0|1|2|2|17|0|0.331756010715773|0.2916107033970739|2.486632133680022|-0.3098278042077705|0|0|False|1|1
50000|2-[(5-ethoxy-1-methyl-6-oxopyridazin-4-yl)-(2-hydroxyethyl)amino]acetic acid|CCOc1c(N(CCO)CC(=O)O)cnn(C)c1=O|19|271.273|-0.9376999999999992|104.89|7|2|0.5454545454545454|7|1|1|19|0|0.6591836732714725|0.4018096239711745|2.7740797127552863|-1.1215013155702525|1|0|False|1|1
50001|1-[4-[[(4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine|CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1|36|532.472|4.462700000000003|64.88000000000001|8|0|0.4615384615384615|8|5|3|36|4|0.4245793739951387|0.5629309932770518|3.4942233733946697|-0.8459724431858723|0|1|True|1|1
50002|5-phenacylideneimidazolidine-2,4-dione|O=C1NC(=O)C(=CC(=O)c2ccccc2)N1|16|216.19600000000003|0.5926|75.27|3|2|0.0|2|2|1|16|0|0.4313762832096774|0.3457458439475398|2.219865398425254|-0.4203922413717875|1|0|False|1|1
50015|6-[(4-iodophenyl)methoxycarbonylamino]hexanoic acid|O=C(O)CCCCCNC(=O)OCc1ccc(I)cc1|20|391.205|3.1624000000000017|75.63000000000001|3|2|0.4285714285714285|8|1|1|20|0|0.5274873342339795|0.4870624529466308|1.951416619567261|-0.5923081937292901|1|0|False|1|1
50030|2-(4,6-dichloropyridin-2-yl)oxyacetic acid|O=C(O)COc1cc(Cl)cc(Cl)n1|13|222.027|1.8518|59.42|3|1|0.1428571428571428|3|1|1|13|0|0.7924132390096736|0.3706026480267215|2.378812497261574|-1.046506034003769|1|0|False|1|1
50032|2-[(2-methoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|COc1ccccc1NC(=O)OCC[NH+](C)C|17|239.295|0.3881999999999995|52.0|3|2|0.4166666666666667|5|1|1|17|0|0.7811942274549983|0.3895383806753711|2.925310117028772|-0.8244095557427235|1|0|False|1|1
50034|2-[(3-methoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|COc1cccc(NC(=O)OCC[NH+](C)C)c1|17|239.295|0.3882000000000004|52.0|3|2|0.4166666666666667|5|1|1|17|0|0.7811942274549983|0.3895383806753711|2.938293095752176|-0.9661923566245056|1|0|False|1|1
50036|2-[(4-methoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|COc1ccc(NC(=O)OCC[NH+](C)C)cc1|17|239.295|0.3882000000000003|52.0|3|2|0.4166666666666667|5|1|1|17|0|0.7811942274549983|0.3895383806753711|2.865857089205532|-0.6985630007426236|1|0|False|1|1
50038|2-[(3-ethoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCOc1cccc(NC(=O)OCC[NH+](C)C)c1|18|253.32199999999995|0.7782999999999998|52.0|3|2|0.4615384615384615|6|1|1|18|0|0.7874313452907414|0.4024043043703225|2.926003425991915|-1.2311783304560333|1|0|False|1|1
50040|2-[(4-ethoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCOc1ccc(NC(=O)OCC[NH+](C)C)cc1|18|253.322|0.7782999999999998|52.0|3|2|0.4615384615384615|6|1|1|18|0|0.7874313452907415|0.4024043043703225|2.851605272145761|-0.9823961585593112|1|0|False|1|1
50042|dimethyl-[2-[(2-propoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCOc1ccccc1NC(=O)OCC[NH+](C)C|19|267.34899999999993|1.1684|52.0|3|2|0.5|7|1|1|19|0|0.7794724318938883|0.4112556437185757|2.9228831960644293|-0.9865544051171208|1|0|False|1|1
50044|dimethyl-[2-[(3-propoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCOc1cccc(NC(=O)OCC[NH+](C)C)c1|19|267.34899999999993|1.1684|52.0|3|2|0.5|7|1|1|19|0|0.7794724318938883|0.4112556437185757|2.9154950973706715|-1.1055562200739788|1|0|False|1|1
50046|dimethyl-[2-[(4-propoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCOc1ccc(NC(=O)OCC[NH+](C)C)cc1|19|267.34899999999993|1.1684|52.0|3|2|0.5|7|1|1|19|0|0.7794724318938883|0.4112556437185757|2.845308159779959|-0.869867846698137|1|0|False|1|1
50048|2-[(2-butoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCOc1ccccc1NC(=O)OCC[NH+](C)C|20|281.376|1.5584999999999998|52.0|3|2|0.5333333333333333|8|1|1|20|0|0.7110422543888477|0.4069179673823453|2.868506729457371|-0.8708162505176149|1|0|False|1|1
50050|2-[(3-butoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCOc1cccc(NC(=O)OCC[NH+](C)C)c1|20|281.376|1.5585|52.0|3|2|0.5333333333333333|8|1|1|20|0|0.7110422543888477|0.4069179673823453|2.861514421765065|-0.98386797472663|1|0|False|1|1
50052|2-[(4-butoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCOc1ccc(NC(=O)OCC[NH+](C)C)cc1|20|281.3759999999999|1.5585|52.0|3|2|0.5333333333333333|8|1|1|20|0|0.7110422543888477|0.4069179673823453|2.795087498688142|-0.7599640200195801|1|0|False|1|1
50054|dimethyl-[2-[(2-pentoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCCCOc1ccccc1NC(=O)OCC[NH+](C)C|21|295.403|1.9486|52.0|3|2|0.5625|9|1|1|21|0|0.6847053062789232|0.3697601423877715|2.8329706086981403|-0.7586988865370952|1|0|False|1|1
50056|dimethyl-[2-[(3-pentoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCCCOc1cccc(NC(=O)OCC[NH+](C)C)c1|21|295.403|1.9486|52.0|3|2|0.5625|9|1|1|21|0|0.6847053062789232|0.3697601423877715|2.826333842074934|-0.8663671953075855|1|0|False|1|1
50058|dimethyl-[2-[(4-pentoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCCCOc1ccc(NC(=O)OCC[NH+](C)C)cc1|21|295.403|1.9486|52.0|3|2|0.5625|9|1|1|21|0|0.6847053062789232|0.3697601423877715|2.763284559154464|-0.6531253336818238|1|0|False|1|1
50060|2-[(2-hexoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCCCOc1ccccc1NC(=O)OCC[NH+](C)C|22|309.43000000000006|2.3387|52.0|3|2|0.5882352941176471|10|1|1|22|0|0.6523410802363823|0.3370222998944408|2.8104992877078487|-0.6757391787163182|1|0|False|1|1
50062|2-[(3-hexoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCCCOc1cccc(NC(=O)OCC[NH+](C)C)c1|22|309.43|2.3387|52.0|3|2|0.5882352941176471|10|1|1|22|0|0.6523410802363822|0.3370222998944408|2.804183654953506|-0.7785134734517863|1|0|False|1|1
50064|2-[(2-heptoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCCCCOc1ccccc1NC(=O)OCC[NH+](C)C|23|323.4570000000001|2.728800000000001|52.0|3|2|0.6111111111111112|11|1|1|23|0|0.6157523599818692|0.3328664013146616|2.7930481753406973|-0.6463592144243043|1|0|False|1|1
50066|2-[(3-heptoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCCCCOc1cccc(NC(=O)OCC[NH+](C)C)c1|23|323.45700000000005|2.728800000000001|52.0|3|2|0.6111111111111112|11|1|1|23|0|0.6157523599818692|0.3328664013146615|2.787024033328864|-0.7446650615625782|1|0|False|1|1
50068|2-[(4-heptoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCCCCOc1ccc(NC(=O)OCC[NH+](C)C)cc1|23|323.457|2.728800000000001|52.0|3|2|0.6111111111111112|11|1|1|23|0|0.6157523599818692|0.3328664013146615|2.7297946842164382|-0.5499659705129697|1|0|False|1|1
50070|dimethyl-[2-[(2-octoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCCCCCCOc1ccccc1NC(=O)OCC[NH+](C)C|24|337.4840000000001|3.118900000000001|52.0|3|2|0.631578947368421|12|1|1|24|0|0.5762930350914877|0.3371153338195525|2.779981446523955|-0.6194275804899584|1|0|False|1|1
50072|dimethyl-[2-[(3-octoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCCCCCCOc1cccc(NC(=O)OCC[NH+](C)C)c1|24|337.4840000000001|3.118900000000001|52.0|3|2|0.631578947368421|12|1|1|24|0|0.5762930350914877|0.3371153338195525|2.774223075483232|-0.7136373506641375|1|0|False|1|1
50074|dimethyl-[2-[(4-octoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCCCCCCOc1ccc(NC(=O)OCC[NH+](C)C)cc1|24|337.4840000000001|3.118900000000001|52.0|3|2|0.631578947368421|12|1|1|24|0|0.5762930350914877|0.3371153338195525|2.719518550596355|-0.527050721741596|1|0|False|1|1
50076|dimethyl-[2-[(2-nonoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCCCCCCCOc1ccccc1NC(=O)OCC[NH+](C)C|25|351.5110000000002|3.509000000000001|52.0|3|2|0.65|13|1|1|25|0|0.5348272374498686|0.3422065237539933|2.770769546035797|-0.59465047727036|1|0|False|1|1
50078|dimethyl-[2-[(3-nonoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCCCCCCCOc1cccc(NC(=O)OCC[NH+](C)C)c1|25|351.51100000000014|3.509000000000001|52.0|3|2|0.65|13|1|1|25|0|0.5348272374498686|0.3422065237539933|2.765254486447498|-0.6850918566375719|1|0|False|1|1
50080|dimethyl-[2-[(4-nonoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCCCCCCCOc1ccc(NC(=O)OCC[NH+](C)C)cc1|25|351.51100000000014|3.509000000000001|52.0|3|2|0.65|13|1|1|25|0|0.5348272374498686|0.3422065237539933|2.7128614203586583|-0.505968692871932|1|0|False|1|1
50082|2-[(2-decoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCCCCCCCOc1ccccc1NC(=O)OCC[NH+](C)C|26|365.5380000000002|3.8991000000000016|52.0|3|2|0.6666666666666666|14|1|1|26|0|0.4917354974177026|0.3470057372407396|2.7649677431019146|-0.5717793050676538|1|0|False|1|1
50084|2-[(3-decoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCCCCCCCOc1cccc(NC(=O)OCC[NH+](C)C)c1|26|365.5380000000002|3.8991000000000016|52.0|3|2|0.6666666666666666|14|1|1|26|0|0.4917354974177026|0.3470057372407396|2.7596762670104376|-0.6587421698438192|1|0|False|1|1
50086|2-[(4-decoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCCCCCCCOc1ccc(NC(=O)OCC[NH+](C)C)cc1|26|365.5380000000001|3.8991000000000025|52.0|3|2|0.6666666666666666|14|1|1|26|0|0.4917354974177026|0.3470057372407396|2.709407244141415|-0.4865083585307039|1|0|False|1|1
50088|N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline;hydrochloride|CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1|27|366.5490000000002|4.830200000000005|15.71|3|0|0.5|10|3|2|27|2|0.5988605961954666|0.3183346767220495|2.737551135970623|-1.1510658172897583|1|0|False|1|1
50091|2-[(2-ethoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCOc1ccccc1NC(=O)OCC[NH+](C)C|18|253.32199999999995|0.7782999999999998|52.0|3|2|0.4615384615384615|6|1|1|18|0|0.7874313452907414|0.4024043043703225|2.924519118299606|-1.1228000107199054|1|0|False|1|1
50096|(3R,4R)-7,12-dimethyl-3,4-dihydrobenzo[a]anthracene-3,4-diol|Cc1c2ccccc2c(C)c2c3c(ccc12)C(O)C(O)C=C3|22|290.362|4.030940000000004|40.46|2|2|0.2|0|4|3|22|4|0.6136359295308457|0.3933388560343518|3.426173382332096|1.2219543429705588|1|0|False|1|1
50097|(10S,11S)-7,12-dimethyl-10,11-dihydrobenzo[a]anthracene-10,11-diol|Cc1c2c(c(C)c3c1ccc1ccccc13)C(O)C(O)C=C2|22|290.362|4.030940000000004|40.46|2|2|0.2|0|4|3|22|4|0.6136359295308457|0.3933388560343518|3.4532336800988457|1.2460282384712178|1|0|False|1|1
50099|1,2,4-trichloro-3-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|1.950764909599752|-0.9481873458275942|0|0|False|1|1
50100|1,2,5-trichloro-3-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(Cl)c1|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569534|0.2688858291871013|1.9472973510713256|-0.9774799938632412|0|0|False|1|1
50101|1,2,4-trichloro-5-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2cc(Cl)c(Cl)cc2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|1.96489400658972|-0.761132253432706|0|0|False|1|1
50102|1,2,3,4,5-pentachloro-6-(2,3-dichlorophenyl)benzene|Clc1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.358284328139902|-0.5005476561927052|0|0|False|1|1
50103|1,2,3,4,5-pentachloro-6-(2,3,5-trichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1|20|429.77200000000016|8.580799999999998|0.0|0|0|0.0|1|2|2|20|0|0.3143277454606898|0.2806248553675476|2.478369550164553|-0.5186810882976199|0|0|False|1|1
50105|azetidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione|COc1cc(C(=S)N2CCC2)cc(OC)c1OC|18|267.35|2.0936|30.930000000000003|4|0|0.4615384615384615|4|2|1|18|0|0.7797193806843487|0.3419113118872567|2.054398157546073|-0.6397580557256721|1|0|False|1|1
50108|sodium;2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate|CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1|37|543.6870000000001|3.762200000000004|120.65|7|0|0.2962962962962963|9|3|2|37|0|0.3487181990161062|0.48609544494531|3.65951164378192|-0.7459186427789433|0|0|True|1|1
50113|1,8,9,14-tetrahydronaphtho[1,2-b]phenanthrene|C1=CCc2c3c(ccc2=C1)=Cc1c(ccc2c1CCC=C2)C3|22|282.386|3.2718000000000025|0.0|0|0|0.1818181818181818|0|5|2|22|0|0.5934763456152171|0.2475322876186482|3.672986294249695|1.304681820432359|1|0|False|1|1
50114|5-(dimethylsulfamoylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide|CCN1CCCC1CNC(=O)c1cc(NS(=O)(=O)N(C)C)ccc1OC|26|384.5020000000002|1.1276000000000015|90.98|5|2|0.5882352941176471|8|2|1|26|2|0.7010873806693472|0.5604070846685273|2.7666057998196383|-1.5537316620159465|1|0|False|1|1
50115|N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2-methoxy-4-methylbenzamide|CCN1CCCC1CNC(=O)c1cc(NS(C)(=O)=O)c(C)cc1OC|25|369.4870000000002|1.58922|87.74000000000001|5|2|0.5882352941176471|7|2|1|25|2|0.7620270871047613|0.5804396584138432|2.7309210491774483|-1.4835643698965044|1|0|False|1|1
50126|3-(5-chloro-2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1(O)c2ccccc2CCc2ccc(Cl)cc21|23|330.8790000000001|2.599200000000001|24.67|1|2|0.4|4|3|2|23|2|0.8846672041682957|0.3490862036577244|3.697656808390233|0.0929508924681347|1|0|False|1|1
50127|5-chloro-2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol|CN(C)CCCC1(O)c2ccccc2CCc2ccc(Cl)cc21|23|329.87100000000004|4.016300000000003|23.47|2|1|0.4|4|3|2|23|2|0.9155493179069152|0.4115080291320158|2.8599985835381627|-0.1828835246255608|1|0|False|1|1
50128|dimethyl-[3-(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propyl]azanium;chloride|Cc1ccc2c(c1)C(CCC[NH+](C)C)c1ccccc1CC2|22|294.4620000000001|3.150220000000002|4.44|0|1|0.4285714285714285|4|3|2|22|2|0.8833706746838956|0.3810816664134598|3.521892362172049|0.1169558705767318|1|0|False|1|1
50129|N,N-dimethyl-3-(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propan-1-amine|Cc1ccc2c(c1)C(CCCN(C)C)c1ccccc1CC2|22|293.45400000000006|4.567320000000004|3.24|1|0|0.4285714285714285|4|3|2|22|2|0.7980591277033112|0.3561430624801693|2.6530088456885323|-0.2312153460375863|1|0|False|1|1
50130|dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium;bromide|C[NH+](C)CCCC1c2ccccc2C=Cc2ccccc21|21|278.41900000000004|3.227000000000002|4.44|0|1|0.3|4|3|2|21|0|0.8756097375549788|0.3747185519641284|3.2345399634334315|0.4256825791856618|1|0|False|1|1
50131|1-(octylsulfanylmethyl)pyridin-1-ium;chloride|CCCCCCCCSC[n+]1ccccc1|16|238.42|4.025300000000003|3.88|1|0|0.6428571428571429|9|1|1|16|0|0.4639616199528992|0.2104452533849274|2.6142928288671534|-0.2088213378923062|1|0|False|1|1
50132|1-(octylsulfanylmethyl)pyridin-1-ium|CCCCCCCCSC[n+]1ccccc1|16|238.42|4.025300000000003|3.88|1|0|0.6428571428571429|9|1|1|16|0|0.4639616199528992|0.2104452533849274|2.6142928288671534|-0.2088213378923062|1|0|False|1|1
50133|1-methyl-3-(octylsulfanylmethyl)imidazol-1-ium;chloride|CCCCCCCCSCn1cc[n+](C)c1|16|241.424|3.363800000000002|8.809999999999999|2|0|0.7692307692307693|9|1|1|16|0|0.4755060267829838|0.1562749755544524|3.008432756284787|-0.2470789334434999|1|0|False|1|1
50134|1-methyl-3-(octylsulfanylmethyl)imidazol-1-ium|CCCCCCCCSCn1cc[n+](C)c1|16|241.424|3.363800000000002|8.809999999999999|2|0|0.7692307692307693|9|1|1|16|0|0.4755060267829838|0.1562749755544524|3.008432756284787|-0.2470789334434999|1|0|False|1|1
50135|1-(dodecylsulfanylmethyl)-3-methylimidazol-3-ium;chloride|CCCCCCCCCCCCSCn1cc[n+](C)c1|20|297.532|4.924200000000004|8.809999999999999|2|0|0.8235294117647058|13|1|1|20|0|0.3704831811176077|0.1434625629866529|2.834833036770748|-0.1976631467547999|1|0|False|1|1
50136|1-(dodecylsulfanylmethyl)-3-methylimidazol-3-ium|CCCCCCCCCCCCSCn1cc[n+](C)c1|20|297.532|4.924200000000004|8.809999999999999|2|0|0.8235294117647058|13|1|1|20|0|0.3704831811176077|0.1434625629866529|2.834833036770748|-0.1976631467547999|1|0|False|1|1
50138|methanesulfonic acid;[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone|COc1ccc(C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c3ccccc3CC2)cc1|34|453.5820000000002|5.909700000000006|38.77|4|0|0.3|8|5|3|34|0|0.3976147657781317|0.6619072183566117|2.3112081693460933|-0.4259681955240558|0|1|False|1|1
50139|[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone|COc1ccc(C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c3ccccc3CC2)cc1|34|453.5820000000002|5.909700000000006|38.77|4|0|0.3|8|5|3|34|0|0.3976147657781317|0.6619072183566117|2.3112081693460933|-0.4259681955240558|0|1|False|1|1
50141|1-(dodecylsulfanylmethyl)pyridin-1-ium;chloride|CCCCCCCCCCCCSC[n+]1ccccc1|20|294.528|5.585700000000005|3.88|1|0|0.7222222222222222|13|1|1|20|0|0.3388429250219703|0.1925081839250298|2.525641219120251|-0.167057070313845|0|0|False|1|1
50142|1-(dodecylsulfanylmethyl)pyridin-1-ium|CCCCCCCCCCCCSC[n+]1ccccc1|20|294.528|5.585700000000005|3.88|1|0|0.7222222222222222|13|1|1|20|0|0.3388429250219703|0.1925081839250298|2.525641219120251|-0.167057070313845|0|0|False|1|1
50146|2-(quinolin-2-ylmethyl)guanidine|NC(N)=NCc1ccc2ccccc2n1|15|200.245|1.0082|77.29|2|2|0.0909090909090909|2|2|2|15|0|0.560640881705689|0.3958789395178589|2.1656951939380846|-0.0604032772626266|1|0|False|1|1
50148|carbamimidoyl(quinolin-2-ylmethyl)azanium;nitrate|N=C(N)[NH2+]Cc1ccc2ccccc2n1|15|201.253|0.1916700000000002|79.37|2|3|0.0909090909090909|2|2|2|15|0|0.4788055462990175|0.3520177607584936|3.1595495767645607|-0.4558262958740933|1|0|False|1|1
50150|3-chloro-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-1-ol|Oc1cc(Cl)cc2c1Sc1ccccc1CC2N1CCNCC1|23|346.8830000000001|3.699200000000002|35.5|4|2|0.3333333333333333|1|4|2|23|2|0.824993705926714|0.543523467857354|3.2275227520447425|-0.3760169235413087|1|0|False|1|1
50152|3-chloro-5-(4-methylpiperazin-1-yl)-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-1-ol|CN1CCN(C2Cc3ccccc3S(=O)c3c(O)cc(Cl)cc32)CC1|25|376.90900000000016|3.056900000000001|43.78|4|1|0.3684210526315789|1|4|2|25|4|0.8303362361795309|0.5794605587394414|3.646182074239187|-0.259407437856716|1|0|False|1|1
50156|3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-[2-[3-[2-(diethylazaniumyl)ethoxycarbonyl]-2-methyl-1-phenylindol-5-yl]oxyacetyl]oxyethyl-diethylazanium|CC[NH+](CC)CCOC(=O)COc1ccc2c(c1)c(C(=O)OCC[NH+](CC)CC)c(C)n2-c1ccccc1|38|525.6900000000004|1.867120000000004|75.63999999999999|6|2|0.4666666666666667|15|3|3|38|0|0.2965243309236448|0.6649351758869295|3.8437854277063774|-0.7557641283838473|0|0|False|1|1
50158|3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-[2-[3-[2-(diethylazaniumyl)ethoxycarbonyl]-2-methyl-1-(2-methylphenyl)indol-5-yl]oxyacetyl]oxyethyl-diethylazanium|CC[NH+](CC)CCOC(=O)COc1ccc2c(c1)c(C(=O)OCC[NH+](CC)CC)c(C)n2-c1ccccc1C|39|539.7170000000003|2.175540000000004|75.63999999999999|6|2|0.4838709677419355|15|3|3|39|0|0.2897903669584095|0.6649099569195122|3.897231404798587|-0.7585271872985181|0|0|False|1|1
50160|(3R,4S,5S,7R)-6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol|OC1c2c(cc3ccc4cccc5ccc2c3c45)C2OC2C1O|23|302.329|3.431800000000003|52.99|3|2|0.2|0|6|4|23|8|0.3863599349517377|0.4623291254706248|3.753188481618196|1.3123167675442866|1|0|False|1|1
50167|5-bromo-2-methoxy-4-[[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenol|COc1cc(CNC(C)(C)Cc2ccccc2)c(Br)cc1O|22|364.283|4.274200000000004|41.49|3|2|0.3333333333333333|6|2|2|22|0|0.8042837613913777|0.6259578138113964|2.1997977581955848|-0.1455046230086817|1|0|False|1|1
50169|3-bromo-5-methoxy-4-[(1-phenylpropan-2-ylamino)methyl]phenol|COc1cc(O)cc(Br)c1CNC(C)Cc1ccccc1|21|350.2560000000001|3.884100000000002|41.49|3|2|0.2941176470588235|6|2|2|21|2|0.8307476570151432|0.6175359364721212|2.634843171142924|0.1254946501770571|1|0|False|1|1
50171|3-methoxy-4-[[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenol|COc1cc(O)ccc1CNC(C)(C)Cc1ccccc1|21|285.38699999999994|3.511700000000002|41.49|3|2|0.3333333333333333|6|2|2|21|0|0.8530999067895534|0.5775972520173372|2.02209290335264|-0.0401231968726714|1|0|False|1|1
50173|2-methoxy-6-[(1-phenylpropan-2-ylamino)methyl]phenol|COc1cccc(CNC(C)Cc2ccccc2)c1O|20|271.36|3.121600000000002|41.49|3|2|0.2941176470588235|6|2|2|20|2|0.8478861875572047|0.5676242058759161|2.243682833922133|-0.2588156869766599|1|0|True|1|1
50174|(4-hydroxy-3-methoxyphenyl)methyl-(2-phenylethyl)azanium;chloride|COc1cc(C[NH2+]CCc2ccccc2)ccc1O|19|258.34100000000007|1.7068999999999994|46.07|2|2|0.25|6|2|2|19|0|0.7748036797958865|0.4611450224860088|2.7780430693986435|0.289275848126421|1|0|False|1|1
50175|2-methoxy-4-[(2-phenylethylamino)methyl]phenol|COc1cc(CNCCc2ccccc2)ccc1O|19|257.333|2.7331000000000016|41.49|3|2|0.25|6|2|2|19|0|0.7818232178811615|0.5572821090846815|1.6225311812867549|-0.108660656193|1|0|False|1|1
50176|(2-hydroxy-3-methoxyphenyl)methyl-(2-phenylethyl)azanium;chloride|COc1cccc(C[NH2+]CCc2ccccc2)c1O|19|258.341|1.7068999999999994|46.07|2|2|0.25|6|2|2|19|0|0.7748036797958865|0.4611450224860088|2.7965591533147265|0.0588215635649263|1|0|True|1|1
50177|2-methoxy-6-[(2-phenylethylamino)methyl]phenol|COc1cccc(CNCCc2ccccc2)c1O|19|257.333|2.7331000000000016|41.49|3|2|0.25|6|2|2|19|0|0.7818232178811615|0.5572821090846815|1.697547125342698|-0.2992376449568105|1|0|True|1|1
50178|(2-hydroxy-3-methoxyphenyl)methyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;chloride|COc1cccc(C[NH2+]C(C)C(O)c2ccccc2)c1O|21|288.3670000000001|1.5862999999999996|66.3|3|3|0.2941176470588235|6|2|2|21|4|0.7559616700660794|0.5691295993328516|3.5538566224038526|0.1925890570580714|1|0|True|1|1
50179|2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-6-methoxyphenol|COc1cccc(CNC(C)C(O)c2ccccc2)c1O|21|287.35900000000004|2.612500000000001|61.72|4|3|0.2941176470588235|6|2|2|21|4|0.7640544458092933|0.6634817420008754|2.701853493329537|-0.0269415475974714|1|0|True|1|1
50180|(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-(2-phenylethyl)azanium;chloride|COc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1O|20|337.2370000000001|2.4694000000000007|46.07|2|2|0.25|6|2|2|20|0|0.7957894064145411|0.5064295048641042|2.9351085079420454|0.1362937267577|1|0|False|1|1
50181|2-bromo-6-methoxy-4-[(2-phenylethylamino)methyl]phenol|COc1cc(CNCCc2ccccc2)cc(Br)c1O|20|336.22900000000004|3.4956000000000027|41.49|3|2|0.25|6|2|2|20|0|0.793679341185877|0.608401464217456|1.8401327994400205|-0.2052054101386|1|0|False|1|1
50182|(2-hydroxy-3-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;chloride|COc1cccc(C[NH2+]C(C)(C)Cc2ccccc2)c1O|21|286.39500000000004|2.4855000000000005|46.07|2|2|0.3333333333333333|6|2|2|21|0|0.8567545771110897|0.4808906121903311|2.83972471560818|0.112683018002|1|0|True|1|1
50183|2-methoxy-6-[[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenol|COc1cccc(CNC(C)(C)Cc2ccccc2)c1O|21|285.387|3.5117000000000025|41.49|3|2|0.3333333333333333|6|2|2|21|0|0.8530999067895534|0.5775972520173371|2.006282473104921|-0.2500338763061429|1|0|True|1|1
50184|(5-bromo-2-hydroxy-3-methoxyphenyl)methyl-(2-phenylethyl)azanium;chloride|COc1cc(Br)cc(C[NH2+]CCc2ccccc2)c1O|20|337.237|2.4694000000000007|46.07|2|2|0.25|6|2|2|20|0|0.7957894064145411|0.5064295048641042|2.9655749047031783|0.0070308875013299|1|0|True|1|1
50185|4-bromo-2-methoxy-6-[(2-phenylethylamino)methyl]phenol|COc1cc(Br)cc(CNCCc2ccccc2)c1O|20|336.229|3.495600000000002|41.49|3|2|0.25|6|2|2|20|0|0.793679341185877|0.608401464217456|1.906987860168765|-0.20686386220582|1|0|True|1|1
50186|(5-bromo-2-hydroxy-3-methoxyphenyl)methyl-(2-methyl-1-phenylpropan-2-yl)azanium;chloride|COc1cc(Br)cc(C[NH2+]C(C)(C)Cc2ccccc2)c1O|22|365.29100000000005|3.2480000000000016|46.07|2|2|0.3333333333333333|6|2|2|22|0|0.8256706898154155|0.5233104082206456|3.00058212137339|0.0631523372879545|1|0|True|1|1
50187|4-bromo-2-methoxy-6-[[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenol|COc1cc(Br)cc(CNC(C)(C)Cc2ccccc2)c1O|22|364.2830000000001|4.274200000000003|41.49|3|2|0.3333333333333333|6|2|2|22|0|0.8042837613913777|0.6259578138113964|2.19620683764073|-0.1682942451075454|1|0|True|1|1
50188|(5-bromo-2-hydroxy-3-methoxyphenyl)methyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;chloride|COc1cc(Br)cc(C[NH2+]C(C)C(O)c2ccccc2)c1O|22|367.263|2.3488|66.3|3|3|0.2941176470588235|6|2|2|22|4|0.7344654952509407|0.6224651293453153|3.712959848589265|0.1394262836596591|1|0|True|1|1
50189|4-bromo-2-[[(1-hydroxy-1-phenylpropan-2-yl)amino]methyl]-6-methoxyphenol|COc1cc(Br)cc(CNC(C)C(O)c2ccccc2)c1O|22|366.25500000000005|3.3750000000000013|61.72|4|3|0.2941176470588235|6|2|2|22|4|0.7337150824534316|0.7213684717946122|2.890632231943614|0.0446575232052772|1|0|True|1|1
50194|(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1|25|383.41100000000006|-0.5557999999999992|147.20999999999998|9|3|0.3076923076923077|5|3|1|25|4|0.348318313238212|0.2815128612731202|3.867998391540992|-0.1362133843195519|1|0|False|1|1
50197|2,5-dichloropyrene|Clc1cc2ccc3cccc4c(Cl)cc(c1)c2c34|18|271.146|5.890800000000001|0.0|0|0|0.0|0|4|4|18|0|0.3496141313029737|0.2384154095072939|2.12265181652446|-0.4158567065699111|0|0|False|1|1
50198|N-(1H-benzimidazol-2-ylsulfanyl)cyclohexanamine|c1ccc2[nH]c(SNC3CCCCC3)nc2c1|17|247.367|3.492300000000002|40.71|3|2|0.4615384615384615|3|3|2|17|0|0.8156540947297567|0.5061793366315352|2.506608663288519|-1.044718119078694|1|0|False|1|1
50202|1-nitrophenanthrene|O=[N+]([O-])c1cccc2c1ccc1ccccc12|17|223.231|3.901200000000002|43.14|2|0|0.0|1|3|3|17|0|0.3564423543710064|0.3211857921808319|1.7066342427510754|-0.8762841636964882|1|0|False|1|1
50205|N-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-4-oxoquinazolin-2-yl]methyl]benzamide|O=C(NCc1nc2ccccc2c(=O)n1CCc1ccc(O)c(O)c1)c1ccccc1|31|415.44900000000007|2.980400000000002|104.45|6|3|0.125|6|4|4|31|0|0.4201358973877147|0.6936375205202663|2.125313556670678|-0.916294521499284|1|0|True|1|1
50206|N-[[8-bromo-3-[2-(3,4-dihydroxyphenyl)ethyl]-4-oxoquinazolin-2-yl]methyl]benzamide|O=C(NCc1nc2c(Br)cccc2c(=O)n1CCc1ccc(O)c(O)c1)c1ccccc1|32|494.34500000000025|3.7429000000000032|104.45|6|3|0.125|6|4|4|32|0|0.3545646145948186|0.713176296143431|2.344150922446655|-0.9263725357149624|1|0|True|1|1
50211|5-(4-butoxyphenyl)-5-methylimidazolidine-2,4-dione|CCCCOc1ccc(C2(C)NC(=O)NC2=O)cc1|19|262.309|1.9201|67.43|3|2|0.4285714285714285|5|2|1|19|2|0.6289964758008252|0.4323369577556143|2.5883729142987377|-0.5935995607223843|1|0|False|1|1
50218|4-[[5-methoxy-4-[(4-methoxyphenyl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid|COc1ccc(N=Nc2cc(C)c(N=Nc3ccc(S(=O)(=O)O)cc3)cc2OC)cc1|31|440.48100000000017|6.089720000000005|122.27|8|1|0.1428571428571428|7|3|3|31|0|0.3517123047172935|0.6455910065580355|2.6900135179260047|-0.5962732986672419|0|0|True|1|1
50219|19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene|c1ccc2c(c1)c1cccc3sc4cccc2c4c31|19|258.345|5.798700000000002|0.0|1|0|0.0|0|5|5|19|0|0.3079063166704208|0.2150578619487187|1.93678297252364|-0.389949598494942|0|0|False|1|1
50220|(11S)-10,11-dihydrobenzo[b]triphenylene-10,11-diol|OC1C=Cc2cc3c4ccccc4c4ccccc4c3cc2C1O|24|312.36800000000005|4.567300000000004|40.46|2|2|0.0909090909090909|0|5|4|24|4|0.467040090776398|0.3571355816218962|3.129635859975484|1.1066648809507542|1|0|False|1|1
50221|1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;dihydrochloride|COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1|31|432.5170000000002|2.2829000000000006|72.86000000000001|8|1|0.4782608695652174|10|3|2|31|2|0.6132139157654446|0.4795666563138127|2.57251883745882|-0.8168462930535988|1|0|False|1|1
50222|1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol|COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1|31|432.5170000000002|2.2829000000000006|72.86000000000001|8|1|0.4782608695652174|10|3|2|31|2|0.6132139157654446|0.4795666563138127|2.57251883745882|-0.8168462930535988|1|0|False|1|1
50226|1-chloro-3-[1,2,2,2-tetrachloro-1-(3-chlorophenyl)ethyl]benzene|Clc1cccc(C(Cl)(c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1|20|388.9359999999999|6.846000000000002|0.0|0|0|0.1428571428571428|2|2|2|20|0|0.4934671619233702|0.3045617543503202|2.6925363082119507|-0.5822144503644049|0|0|False|1|1
50227|diethyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium;iodide|CC[N+](C)(CC)CC(=O)Nc1c(C)cc(C)cc1C|19|263.40500000000003|3.036760000000002|29.1|1|1|0.5625|5|1|1|19|0|0.8128807055721787|0.2428534769588488|2.568582481986056|-0.7628466401837473|1|0|False|1|1
50228|diethyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium|CC[N+](C)(CC)CC(=O)Nc1c(C)cc(C)cc1C|19|263.40500000000003|3.036760000000002|29.1|1|1|0.5625|5|1|1|19|0|0.8128807055721787|0.2428534769588488|2.568582481986056|-0.7628466401837473|1|0|False|1|1
50229|triethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium;iodide|CC[N+](CC)(CC)CC(=O)Nc1c(C)cc(C)cc1C|20|277.432|3.4268600000000022|29.1|1|1|0.5882352941176471|6|1|1|20|0|0.7930901113448215|0.2492634576220665|2.5995433715888243|-0.7609564421017899|1|0|False|1|1
50235|(4,4-diphenylcycloheptyl)-dimethylazanium;chloride|C[NH+](C)C1CCCC(c2ccccc2)(c2ccccc2)CC1|22|294.46200000000016|3.449900000000002|4.44|0|1|0.4285714285714285|3|3|2|22|2|0.8271105621982082|0.362117116192133|3.4324449377215007|0.3640945205690681|1|0|False|1|1
50236|N,N-dimethyl-4,4-diphenylcycloheptan-1-amine|CN(C)C1CCCC(c2ccccc2)(c2ccccc2)CC1|22|293.4540000000001|4.867000000000004|3.24|1|0|0.4285714285714285|3|3|2|22|2|0.7299687656691365|0.3378587958219663|2.5435867646445764|0.052548627245159|1|0|False|1|1
50238|4,4-diphenylcycloheptan-1-amine|NC1CCCC(c2ccccc2)(c2ccccc2)CC1|20|265.40000000000003|4.264100000000004|26.02|1|1|0.3684210526315789|2|3|2|20|2|0.8064931207077206|0.2884708928585321|2.5187174321517354|0.47790014098369|1|0|False|1|1
50240|N-methyl-4,4-diphenylcycloheptan-1-amine|CNC1CCCC(c2ccccc2)(c2ccccc2)CC1|21|279.42700000000013|4.524800000000004|12.03|1|1|0.4|3|3|2|21|2|0.8142574689444426|0.267472788161925|2.526621133038873|0.4133118713904524|1|0|False|1|1
50242|N-[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide;dichloride|C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4c5ccccc5[n+](C)c5cc(N)ccc45)cc3)cc2)cc1|40|526.6440000000002|5.963700000000004|86.94000000000001|4|4|0.0606060606060606|6|6|6|40|0|0.1224810380074372|0.3854613481969274|2.8460660374072475|-0.4719619291392824|0|1|True|1|1
50243|N-[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide|C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4c5ccccc5[n+](C)c5cc(N)ccc45)cc3)cc2)cc1|40|526.6440000000002|5.963700000000004|86.94000000000001|4|4|0.0606060606060606|6|6|6|40|0|0.1224810380074372|0.3854613481969274|2.8460660374072475|-0.4719619291392824|0|1|True|1|1
50244|N-[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzenesulfonamide;diperchlorate|C[n+]1ccc(Nc2ccc(S(=O)(=O)Nc3ccc(Nc4c5ccccc5[n+](C)c5cc(N)ccc45)cc3)cc2)cc1|41|562.6990000000003|5.512200000000004|104.01|5|4|0.0625|7|6|6|41|0|0.1166933741596003|0.382088243856104|2.94691595244508|-0.5856013561313976|0|1|True|1|1
50245|N-[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzenesulfonamide|C[n+]1ccc(Nc2ccc(S(=O)(=O)Nc3ccc(Nc4c5ccccc5[n+](C)c5cc(N)ccc45)cc3)cc2)cc1|41|562.6990000000003|5.512200000000004|104.01|5|4|0.0625|7|6|6|41|0|0.1166933741596003|0.382088243856104|2.94691595244508|-0.5856013561313976|0|1|True|1|1
50246|4-[(2-amino-10-methylacridin-10-ium-9-yl)amino]-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzamide;dichloride|C[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(Nc4c5ccccc5[n+](C)c5ccc(N)cc45)cc3)cc2)c1|42|554.6540000000003|5.472400000000003|104.01|4|4|0.0588235294117647|6|6|6|42|0|0.1244919066523201|0.3710702323979186|2.849065545313996|-0.4251536280308166|0|1|True|1|1
50247|4-[(2-amino-10-methylacridin-10-ium-9-yl)amino]-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzamide|C[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(Nc4c5ccccc5[n+](C)c5ccc(N)cc45)cc3)cc2)c1|42|554.6540000000003|5.472400000000003|104.01|4|4|0.0588235294117647|6|6|6|42|0|0.1244919066523201|0.3710702323979186|2.849065545313996|-0.4251536280308166|0|1|True|1|1
50248|6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole|CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1|21|359.665|6.037300000000001|37.91|3|1|0.0714285714285714|3|3|3|21|0|0.579466172433434|0.6048168045447965|2.3973166321661985|-1.567332718989657|0|0|False|1|1
50250|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-[2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
50251|4-[(2,4-dihydroxynaphthalen-1-yl)methyl]naphthalene-1,3-diol|Oc1cc(O)c2ccccc2c1Cc1c(O)cc(O)c2ccccc12|25|332.355|4.406200000000002|80.92|4|4|0.0476190476190476|2|4|4|25|0|0.4383028709193844|0.4598651746671481|2.2485092920969976|0.483423351413324|1|0|False|1|1
50252|1-[(2,7-dihydroxynaphthalen-1-yl)methyl]naphthalene-2,7-diol|Oc1ccc2ccc(O)c(Cc3c(O)ccc4ccc(O)cc34)c2c1|25|332.3550000000001|4.406200000000003|80.92|4|4|0.0476190476190476|2|4|4|25|0|0.4383028709193843|0.4598651746671481|2.3488977712665093|0.5432555393812639|1|0|False|1|1
50254|3-acetyloxy-4-[(2-acetyloxy-3-carboxynaphthalen-1-yl)methyl]naphthalene-2-carboxylic acid|CC(=O)Oc1c(C(=O)O)cc2ccccc2c1Cc1c(OC(C)=O)c(C(=O)O)cc2ccccc12|35|472.4490000000002|4.830800000000004|127.2|6|2|0.1111111111111111|6|4|4|35|0|0.3017199729310507|0.7462746203121211|2.652472984280209|0.2180895033443743|1|1|False|1|1
50255|1-chloro-3-nitro-5-(trifluoromethyl)benzene|O=[N+]([O-])c1cc(Cl)cc(C(F)(F)F)c1|14|225.553|3.2670000000000003|43.14|2|0|0.1428571428571428|1|1|1|14|0|0.5437747881122968|0.2067243821039115|2.173292124153676|-1.7659796849555|1|0|False|1|1
50256|1-[(2R,3R)-1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]ethanone|CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C|19|258.405|4.864520000000005|17.07|1|0|0.6111111111111112|2|2|1|19|4|0.6919735642013547|0.1551889391643952|3.5734909320060586|0.7874047134318422|1|0|False|1|1
50258|2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one|Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1|17|237.343|3.008820000000001|42.23|3|1|0.6428571428571429|3|1|1|17|2|0.8210644105898294|0.3523650278421882|3.321566505906768|0.0415333070979882|1|0|False|1|1
50259|1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one|Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1|17|237.343|3.008820000000001|42.23|3|1|0.6428571428571429|3|1|1|17|2|0.8210644105898294|0.3523650278421882|3.321566505906768|0.0415333070979882|1|0|False|1|1
50265|diethyl-[2-[(2-heptoxyphenyl)carbamoyloxy]propyl]azanium;chloride|CCCCCCCOc1ccccc1NC(=O)OC(C)C[NH+](CC)CC|26|365.5380000000002|3.897500000000002|52.0|3|2|0.6666666666666666|13|1|1|26|2|0.5214057758053903|0.3470275199012987|3.4439669123324395|-0.5993936230195384|1|0|False|1|1
50279|N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide|COc1ccc2[nH]c(C)c(CCNC(C)=O)c2c1|18|246.31|2.16352|54.12|2|2|0.3571428571428571|4|2|2|18|0|0.868255802741734|0.4615362138437396|2.031669272145761|-0.7981552030195888|1|0|True|1|1
50281|(1-methyl-2,3-dihydroindol-5-yl)-phenyldiazene|CN1CCc2cc(N=Nc3ccccc3)ccc21|18|237.30600000000004|4.094300000000003|27.96|3|0|0.2|2|3|2|18|0|0.7226988110763155|0.3504197551859974|2.2861236988511315|-0.9649948245077054|1|0|True|1|1
50287|1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine|CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1|20|312.42800000000005|-0.0727199999999991|137.5|6|4|0.4|6|1|1|20|0|0.1895123602249366|0.3130647462544119|3.34266826791891|-2.0685684341898893|0|0|False|1|1
50291|1,2-bis[2-(diethylamino)ethoxy]-3-nitroanthracene-9,10-dione|CCN(CC)CCOc1c([N+](=O)[O-])cc2c(c1OCCN(CC)CC)C(=O)c1ccccc1C2=O|35|483.56500000000034|3.8114000000000026|102.22|8|0|0.4615384615384615|13|3|2|35|0|0.2671408411276531|0.3863580203001229|2.7573012158424586|-0.279669452402337|1|0|True|1|1
50292|4-(4-acetamido-3-bromophenyl)butanamide|CC(=O)Nc1ccc(CCCC(N)=O)cc1Br|17|299.16799999999995|2.2155000000000005|72.19|2|2|0.3333333333333333|5|1|1|17|0|0.8746792427177198|0.3703488528355835|1.9387578861883803|-1.0054688379409586|1|0|False|1|1
50293|2-chloro-5-(trichloromethyl)pyridine|Clc1ccc(C(Cl)(Cl)Cl)cn1|11|230.909|3.5617|12.89|1|0|0.1666666666666666|0|1|1|11|0|0.4908242047634762|0.1260638870953747|2.6499223522123483|-1.351262050104645|1|0|False|1|1
50294|9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid|CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12|27|371.34500000000014|2.476700000000001|126.80999999999996|6|2|0.2631578947368421|5|3|3|27|0|0.6596073160141976|0.7838450079048112|2.8429135276968207|-0.052525147639737|1|0|False|1|1
50295|disodium;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate|CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12|27|369.3290000000001|-0.1927000000000001|132.47|8|0|0.2631578947368421|5|3|3|27|0|0.5691319612582096|0.4710646573028401|3.529229439182595|-0.211248686774737|1|0|False|1|1
50298|N-[2-(dimethylamino)ethyl]-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide|CN(C)CCNC(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2|27|378.50100000000015|3.4364000000000026|50.16|5|1|0.238095238095238|5|4|3|27|0|0.7389523957779449|0.8598340846143052|2.378793417459324|-1.6040086290706037|1|0|False|1|1
50299|N-[2-(dimethylamino)ethyl]-6-fluoro-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide;dihydrate|CN(C)CCNC(=O)c1nn(-c2ccccc2)c2c1CSc1c(F)cccc1-2|28|396.49100000000016|3.5755000000000026|50.16|5|1|0.238095238095238|5|4|3|28|0|0.7163275413227028|0.8721365214335665|2.5597294677395865|-1.6710835007023326|1|0|False|1|1
50300|N-[2-(dimethylamino)ethyl]-6-fluoro-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide|CN(C)CCNC(=O)c1nn(-c2ccccc2)c2c1CSc1c(F)cccc1-2|28|396.49100000000016|3.5755000000000026|50.16|5|1|0.238095238095238|5|4|3|28|0|0.7163275413227028|0.8721365214335665|2.5597294677395865|-1.6710835007023326|1|0|False|1|1
50301|N-[2-(diethylamino)ethyl]-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide|CCN(CC)CCNC(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2|29|406.5550000000002|4.216600000000003|50.16|5|1|0.3043478260869565|7|4|3|29|0|0.6383717908021962|0.8852826023524687|2.4443555808618864|-1.6390292119121483|1|1|False|1|1
50302|N-[2-(diethylamino)ethyl]-1-phenyl-6-(trifluoromethyl)-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide|CCN(CC)CCNC(=O)c1nn(-c2ccccc2)c2c1CSc1c-2cccc1C(F)(F)F|33|474.5520000000002|5.235400000000005|50.16|5|1|0.3333333333333333|7|4|3|33|0|0.509223607763706|0.9103113354774994|2.767856430013504|-1.567630140510646|0|1|False|1|1
50303|6-fluoro-N-(3-morpholin-4-ylpropyl)-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide|O=C(NCCCN1CCOCC1)c1nn(-c2ccccc2)c2c1CSc1c(F)cccc1-2|32|452.5550000000002|3.736200000000004|59.39000000000001|6|1|0.3333333333333333|6|5|3|32|0|0.5777565882338942|0.8795318331361422|2.6106700893681136|-1.7452472500885785|1|0|False|1|1
50304|N-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide|CCN1CCCC1CNC(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2|30|418.5660000000002|4.359100000000003|50.16|5|1|0.3333333333333333|5|5|3|30|2|0.6689278384471576|0.8862815095526085|2.9559930127484577|-1.42656031633958|1|1|False|1|1
50305|N-[2-(diethylamino)ethyl]-5,5-dioxo-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide|CCN(CC)CCNC(=O)c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccccc1-2|31|438.5530000000002|2.898200000000001|84.30000000000001|6|1|0.3043478260869565|7|4|3|31|0|0.613221429718669|0.8887114229571383|2.5916007315744256|-1.6291653353290905|1|0|False|1|1
50306|N-(3-morpholin-4-ylpropyl)-5,5-dioxo-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide|O=C(NCCCN1CCOCC1)c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccccc1-2|33|466.5630000000002|2.2787000000000006|93.53|7|1|0.3333333333333333|6|5|3|33|0|0.5605161748881099|0.7842170974208403|2.593490083859658|-1.676911673267424|1|0|False|1|1
50307|N-[2-(diethylamino)ethyl]-9H-thiochromeno[4,3-d][1,2]oxazole-1-carboxamide|CCN(CC)CCNC(=O)c1noc2c1=C1CC=CC=C1SC=2|23|331.44100000000003|1.2255|58.370000000000005|5|1|0.4117647058823529|6|3|1|23|0|0.8494662490838585|0.5381318342071212|3.6296824303164894|-0.8891209653035564|1|0|False|1|1
50308|7-methoxy-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methylchromen-4-one|COc1ccc2c(=O)c(C)c(CCCN3CCN(c4ccccc4OC)CC3)oc2c1|31|422.52500000000015|3.873420000000003|55.150000000000006|6|0|0.4|7|4|3|31|0|0.5761462275659133|0.71590674575272|2.316032657794274|-0.4693753663782353|1|0|False|1|1
50309|3-methyl-2-[3-(4-phenylpiperazin-1-yl)propyl]chromen-4-one|Cc1c(CCCN2CCN(c3ccccc3)CC2)oc2ccccc2c1=O|27|362.4730000000001|3.856220000000003|36.69|4|0|0.3478260869565217|5|4|3|27|0|0.6906594484019153|0.634465054070555|2.146156146842891|-0.5235587263384665|1|0|False|1|1
50310|7-fluoro-3-methyl-2-[3-(4-phenylpiperazin-1-yl)propyl]chromen-4-one|Cc1c(CCCN2CCN(c3ccccc3)CC2)oc2cc(F)ccc2c1=O|28|380.46300000000014|3.995320000000003|36.69|4|0|0.3478260869565217|5|4|3|28|0|0.6705604724769672|0.6443353330308667|2.2603648096199294|-0.7747519285004645|1|0|False|1|1
50313|1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2OC(CO)C(O)C2F)cc1I|18|372.09|-1.2700999999999996|104.55|6|3|0.5555555555555556|2|2|1|18|8|0.5620564308476831|0.3837987385705901|3.919366201226403|0.6662277779653334|1|0|False|1|1
50314|1-(2-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-3-ium-2-yl)hydrazine;chloride|Clc1ccccc1NNC1=[NH+]CCN1|14|211.676|-0.7037000000000004|50.06|3|4|0.2222222222222222|2|2|1|14|0|0.4895921173285063|0.2207338357216861|3.725058071620844|-1.1215730356867213|1|0|False|1|1
50315|1-(2-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)hydrazine|Clc1ccccc1NNC1=NCCN1|14|210.668|1.2156999999999991|48.45|4|3|0.2222222222222222|2|2|1|14|0|0.643672824875508|0.3410962771446697|2.5586715800636206|-1.102298519001507|1|0|False|1|1
50317|N,2-dimethyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-amine|CNC1CN(C2c3ccccc3CCc3ccccc32)C1C|22|292.426|3.1667000000000014|15.27|2|1|0.4|2|4|2|22|4|0.9144217932847576|0.3160009014579719|3.263680671413981|0.1916431382013682|1|0|False|1|1
50318|1-(5-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N-methylazetidin-3-amine|CNC1CN(C2c3ccccc3CCc3ccc(OC)cc32)C1|23|308.425|2.7868000000000013|24.5|3|1|0.4|3|4|2|23|2|0.9434736354639102|0.4696187678006607|2.7009260606764105|-0.2488200680679955|1|0|False|1|1
50319|1-benzhydryl-N-methylazetidin-3-amine|CNC1CN(C(c2ccccc2)c2ccccc2)C1|19|252.361|2.6796000000000006|15.27|2|1|0.2941176470588235|4|3|2|19|0|0.899730495085696|0.3431419953137863|1.8635146777902527|-0.5152118314864157|1|0|False|1|1
50321|(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-methylazanium;chloride|C[NH2+]C1Cc2ccccc2Sc2ccc(Cl)cc21|18|276.812|3.281600000000002|16.61|1|1|0.2|1|3|2|18|2|0.8456348945442287|0.2458211132897689|3.572095419988196|-0.8530587628917166|1|0|False|1|1
50322|3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine|CNC1Cc2ccccc2Sc2ccc(Cl)cc21|18|275.804|4.307800000000003|12.03|2|1|0.2|1|3|2|18|2|0.8323857211504049|0.2751298588360016|2.789090094544409|-0.7847044891237722|1|0|False|1|1
50323|[amino-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]methylidene]azanium;chloride|NC(=[NH2+])SC1Cc2ccccc2Sc2ccc(Cl)cc21|20|321.8780000000001|2.8954000000000013|51.61|2|2|0.1333333333333333|1|3|2|20|2|0.6270214817383656|0.4078940578246423|3.5953565181326583|-0.8846066679507848|1|0|False|1|1
50325|2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]ethyl-dimethylazanium;chloride|C[NH+](C)CCSC1Cc2ccccc2Sc2ccc(Cl)cc21|22|350.9600000000001|3.966100000000004|4.44|2|1|0.3333333333333333|4|3|2|22|2|0.8894050131815371|0.5388087549566433|3.898659395139082|-0.7410030245058636|1|0|False|1|1
50326|2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)sulfanyl]-N,N-dimethylethanamine|CN(C)CCSC1Cc2ccccc2Sc2ccc(Cl)cc21|22|349.95200000000006|5.383200000000004|3.24|3|0|0.3333333333333333|4|3|2|22|2|0.7287625886146972|0.5534908560707343|3.0877385160182023|-1.073601190752864|0|0|False|1|1
50328|3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-amine|NC1Cc2ccccc2Sc2ccc(Cl)cc21|17|261.777|4.047100000000002|26.02|2|1|0.1428571428571428|0|3|2|17|2|0.7743716255272548|0.3071991034880736|2.7706820546437445|-0.7617332089614473|1|0|False|1|1
50334|3-chloro-5-(4-methylpiperazin-1-yl)benzo[b][1]benzothiepin-9-ol|CN1CCN(C2=Cc3ccc(O)cc3Sc3ccc(Cl)cc32)CC1|24|358.8940000000002|4.255700000000004|26.71|4|1|0.2631578947368421|1|4|2|24|0|0.8237565236402744|0.5072996044125971|2.703947854157242|-0.3951543796770791|1|0|True|1|1
50336|[4-(acridin-9-ylamino)phenyl]-ethylazanium;chloride|CC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|24|314.41200000000003|4.346400000000002|41.53|2|2|0.0952380952380952|4|4|4|24|0|0.4342882531758972|0.4594013966633885|2.754977982754916|-0.5617082564271958|1|0|True|1|1
50337|4-N-acridin-9-yl-1-N-ethylbenzene-1,4-diamine|CCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|24|313.40400000000005|5.563400000000003|36.95|3|2|0.0952380952380952|4|4|4|24|0|0.4840263725598462|0.5453926793772705|1.858689142018188|-0.6223081582290292|0|0|True|1|1
50338|[4-(acridin-9-ylamino)phenyl]-propylazanium;chloride|CCC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|25|328.439|4.736500000000003|41.53|2|2|0.1363636363636363|5|4|4|25|0|0.410411185065389|0.4777357988141121|2.849515685241093|-0.5325827563144679|1|0|True|1|1
50339|4-N-acridin-9-yl-1-N-propylbenzene-1,4-diamine|CCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|25|327.43100000000004|5.9535000000000045|36.95|3|2|0.1363636363636363|5|4|4|25|0|0.4444627314783416|0.566182618004302|1.8722410490664565|-0.7800437847563078|0|0|True|1|1
50340|[4-(acridin-9-ylamino)phenyl]-hexylazanium;chloride|CCCCCC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|28|370.5200000000001|5.906800000000005|41.53|2|2|0.24|8|4|4|28|0|0.2300203697510702|0.4822809171356398|2.832485394523646|-0.3852528932144893|0|0|True|1|1
50341|4-N-acridin-9-yl-1-N-hexylbenzene-1,4-diamine|CCCCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|28|369.5120000000001|7.1238000000000055|36.95|3|2|0.24|8|4|4|28|0|0.2562485153018776|0.5664446917205043|1.9528459135227187|-0.5763928863236678|0|0|True|1|1
50342|acridin-9-yl-[4-(hexylsulfonylamino)-2-methoxyphenyl]azanium;methanesulfonate|CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1|33|464.61100000000016|5.245200000000004|84.9|4|2|0.2692307692307692|10|4|4|33|0|0.1908041162188808|0.6409041190880259|2.9803608834548|-0.7323584841192816|0|1|True|1|1
50343|N-[4-(acridin-9-ylamino)-3-methoxyphenyl]hexane-1-sulfonamide|CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1|33|463.6030000000002|6.4622000000000055|80.32000000000001|5|2|0.2692307692307692|10|4|4|33|0|0.2082820743735456|0.662618979407305|2.265838130418363|-0.9885221470570696|0|1|True|1|1
50344|(4-carbamoylacridin-9-yl)-[2-methoxy-4-(propylsulfonylamino)phenyl]azanium;chloride|CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1|33|465.5550000000002|3.1738000000000017|127.99|5|3|0.1666666666666666|8|4|4|33|0|0.271973976136586|0.6918379767017412|3.135297621080502|-0.9954527420928364|1|0|True|1|1
50345|9-[2-methoxy-4-(propylsulfonylamino)anilino]acridine-4-carboxamide|CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1|33|464.54700000000025|4.390800000000003|123.41|6|3|0.1666666666666666|8|4|4|33|0|0.3323645685871063|0.6571718015405498|2.4134812439092848|-1.2791841053143218|1|1|True|1|1
50346|[4-(butylsulfonylamino)-2-methoxyphenyl]-(4-carbamoylacridin-9-yl)azanium;chloride|CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1|34|479.5820000000003|3.563900000000002|127.99|5|3|0.2|9|4|4|34|0|0.2497594109749274|0.6177440407969654|3.134782534730709|-0.9303026428432234|1|0|True|1|1
50347|9-[4-(butylsulfonylamino)-2-methoxyanilino]acridine-4-carboxamide|CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1|34|478.5740000000003|4.780900000000004|123.41|6|3|0.2|9|4|4|34|0|0.2975135762448599|0.5857670922182875|2.435522919346093|-1.2056889659699597|1|1|True|1|1
50348|(4-carbamoylacridin-9-yl)-[2-methoxy-4-(pentylsulfonylamino)phenyl]azanium;chloride|CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1|35|493.60900000000026|3.9540000000000015|127.99|5|3|0.2307692307692307|10|4|4|35|0|0.1750372142656464|0.5527869414019301|3.133308468383733|-0.8209563362322456|1|0|True|1|1
50349|9-[2-methoxy-4-(pentylsulfonylamino)anilino]acridine-4-carboxamide|CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1|35|492.6010000000003|5.171000000000004|123.41|6|3|0.2307692307692307|10|4|4|35|0|0.2072317909596082|0.5234085951562042|2.455238538313802|-1.088474478698218|0|1|True|1|1
50351|(3R,4R)-12-(hydroxymethyl)-7-methyl-3,4-dihydrobenzo[a]anthracene-3,4-diol|Cc1c2ccccc2c(CO)c2c3c(ccc12)C(O)C(O)C=C3|23|306.361|3.2148200000000022|60.69|3|3|0.2|1|4|3|23|4|0.6050139445704511|0.5083182333110464|3.542329202585675|1.3553094253606215|1|0|False|1|1
50352|(3R,4R)-7-(hydroxymethyl)-12-methyl-3,4-dihydrobenzo[a]anthracene-3,4-diol|Cc1c2ccccc2c(CO)c2ccc3c(c12)C=CC(O)C3O|23|306.361|3.2148200000000027|60.69|3|3|0.2|1|4|3|23|4|0.6050139445704511|0.5083182333110464|3.5523112144199933|1.4360630121620128|1|0|False|1|1
50353|(3R,4R)-7,12-bis(hydroxymethyl)-3,4-dihydrobenzo[a]anthracene-3,4-diol|OCc1c2ccccc2c(CO)c2c3c(ccc12)C(O)C(O)C=C3|24|322.36|2.3987|80.92|4|4|0.2|2|4|3|24|4|0.5462462721102981|0.5078508968087111|3.66062218835299|1.2851879163174622|1|0|False|1|1
50354|2-nitrobenzo[e][1]benzofuran|O=[N+]([O-])c1cc2c(ccc3ccccc32)o1|16|213.192|3.494200000000001|56.28|3|0|0.0|1|3|3|16|0|0.4588339118278573|0.4151672663426056|2.158405331535622|-0.7032808858998313|1|0|False|1|1
50356|acridin-9-yl-[4-(butylamino)phenyl]azanium;chloride|CCCCNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|26|342.466|5.126600000000003|41.53|2|2|0.1739130434782608|6|4|4|26|0|0.2897801621213467|0.4883683183682465|2.8371571617913336|-0.5975255152026423|0|0|True|1|1
50357|4-N-acridin-9-yl-1-N-butylbenzene-1,4-diamine|CCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|26|341.458|6.343600000000005|36.95|3|2|0.1739130434782608|6|4|4|26|0|0.317078400658107|0.5774993646437725|1.8975032157373857|-0.7380992860009882|0|0|True|1|1
50360|2-methyl-1-nitro-4-phenylbenzene|Cc1cc(-c2ccccc2)ccc1[N+](=O)[O-]|16|213.236|3.5702200000000017|43.14|2|0|0.0769230769230769|2|2|2|16|0|0.5649663405137391|0.3101504173860992|1.5672253984252542|-1.1682557804176126|1|0|False|1|1
50361|[(5S)-5-amino-5-carboxypentyl]azanium;2-[4-(thiophene-2-carbonyl)phenyl]propanoate|CC(C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1|18|259.306|1.8325|57.2|4|0|0.1428571428571428|4|2|2|18|2|0.7870481258790089|0.5552117558562778|2.877223419988196|-1.1193213877425725|1|0|False|1|1
50362|3-[[4-(dimethylamino)phenyl]diazenyl]benzaldehyde|CN(C)c1ccc(N=Nc2cccc(C=O)c2)cc1|19|253.305|3.980500000000003|45.03|4|0|0.1333333333333333|4|2|2|19|0|0.6107376755883087|0.530898816270077|2.3609797127552863|-0.8222923196808104|1|0|True|1|1
50363|[3-[(4-aminophenyl)diazenyl]phenyl]methanol|Nc1ccc(N=Nc2cccc(CO)c2)cc1|17|227.267|3.1765000000000008|70.97|4|2|0.0769230769230769|3|2|2|17|0|0.6240576684935573|0.6439612043627079|2.257784635215753|-0.3573839680612823|1|0|True|1|1
50364|[3-[[4-(methylamino)phenyl]diazenyl]phenyl]methanol|CNc1ccc(N=Nc2cccc(CO)c2)cc1|18|241.29400000000004|3.636000000000002|56.98|4|2|0.1428571428571428|4|2|2|18|0|0.8027997981062776|0.6691960437883839|2.268308029542212|-0.4514000673897722|1|0|True|1|1
50365|N-methyl-N-[4-[(3-methylphenyl)diazenyl]phenyl]acetamide|CC(=O)N(C)c1ccc(N=Nc2cccc(C)c2)cc1|20|267.332|4.393120000000003|45.03|3|0|0.1875|3|2|2|20|0|0.760345674119342|0.4406068781567628|2.286602333852977|-1.51822032635959|1|0|True|1|1
50366|3-[[4-(methylamino)phenyl]diazenyl]benzoic acid|CNc1ccc(N=Nc2cccc(C(=O)O)c2)cc1|19|255.27700000000004|3.8419000000000016|74.05|4|2|0.0714285714285714|4|2|2|19|0|0.8148549329618334|0.703032627092441|2.174151507627082|-0.6519711133129317|1|0|True|1|1
50367|2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one|CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C|21|305.4470000000001|4.182200000000004|35.910000000000004|3|0|0.5|2|2|1|21|0|0.8213705173786796|0.2838033705286308|2.875680867395732|-1.1242544586433|1|0|False|1|1
50368|2-tert-butylimino-5-(4-hydroxyphenyl)-3-propan-2-yl-1,3,5-thiadiazinan-4-one|CC(C)N1C(=O)N(c2ccc(O)cc2)CSC1=NC(C)(C)C|22|321.4460000000001|3.887800000000003|56.14|4|1|0.5|2|2|1|22|0|0.8988636808224412|0.4465762588996827|3.0022406974735887|-0.7693013864189227|1|0|False|1|1
50369|2-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid|COc1ccc2cc(C(C)(C)C(=O)O)ccc2c1|18|244.29|3.210600000000001|46.53|2|1|0.2666666666666666|3|2|2|18|0|0.9013480062446058|0.4200025450978149|1.9375196646104376|-0.2607864116167944|1|0|False|1|1
50370|2-ethoxy-N-[(4-methylphenyl)methyl]benzamide|CCOc1ccccc1C(=O)NCc1ccc(C)cc1|20|269.34399999999994|3.3237200000000016|38.33|2|1|0.2352941176470588|5|2|2|20|0|0.903872250293147|0.4437161346454253|1.4736785484278752|-1.564707754406875|1|0|False|1|1
50371|2-ethoxy-N-(1-phenylbutyl)benzamide|CCCC(NC(=O)c1ccccc1OCC)c1ccccc1|22|297.398|4.356500000000003|38.33|2|1|0.3157894736842105|7|2|2|22|2|0.8244656821693914|0.4618103191949767|2.129687966567653|-1.072650578673159|1|0|False|1|1
50377|[1-(4-phenylphenyl)propylamino]azanium;chloride|CCC(N[NH3+])c1ccc(-c2ccccc2)cc1|17|227.331|2.5512000000000006|39.67|1|2|0.2|4|2|2|17|2|0.774166528207575|0.3507317860268574|2.650717847422396|-0.5475953007231706|1|0|False|1|1
50378|1-(4-phenylphenyl)propylhydrazine|CCC(NN)c1ccc(-c2ccccc2)cc1|17|226.323|3.2680000000000016|38.05|2|2|0.2|4|2|2|17|2|0.6199938048436158|0.417939138197659|2.2111052885526945|-0.5663034354162588|1|0|False|1|1
50382|5,7-bis(3,4-dimethoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one|COc1ccc(C23CN4CN(C2)CC(c2ccc(OC)c(OC)c2)(C4)C3=O)cc1OC|31|424.4970000000002|2.0682|60.47|7|0|0.4583333333333333|6|6|2|31|0|0.7036069797504885|0.582678439318279|3.95092423408164|0.2176355466513548|1|0|False|1|1
50383|5,7-bis(3-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one|COc1cccc(C23CN4CN(C2)CC(c2cccc(OC)c2)(C4)C3=O)c1|27|364.4450000000001|2.051|42.010000000000005|5|0|0.4090909090909091|4|6|2|27|0|0.8307102252314694|0.5964859650185166|3.9319725950606745|0.0884869169748407|1|0|False|1|1
50384|5,7-bis(2-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one|COc1ccccc1C12CN3CN(C1)CC(c1ccccc1OC)(C3)C2=O|27|364.4450000000001|2.051|42.010000000000005|5|0|0.4090909090909091|4|6|2|27|0|0.8307102252314693|0.5964859650185166|3.9945146068949935|0.1232231043054259|1|0|False|1|1
50385|5,7-bis(4-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one|COc1ccc(C23CN4CN(C2)CC(c2ccc(OC)cc2)(C4)C3=O)cc1|27|364.4450000000001|2.051|42.010000000000005|5|0|0.4090909090909091|4|6|2|27|0|0.8307102252314694|0.5964859650185166|3.831257802161266|0.0791273430391741|1|0|False|1|1
50386|2-(6,7-dimethyl-4-oxo-1H-cinnolin-3-yl)acetic acid|Cc1cc2[nH]nc(CC(=O)O)c(=O)c2cc1C|17|232.239|1.16704|83.05000000000001|3|2|0.25|2|2|2|17|0|0.8136186108237478|0.5017867776453994|2.4675394915395543|-0.7248376827561528|1|0|False|1|1
50409|1-(4-benzylphenyl)ethyl-(methoxycarbonylamino)azanium;chloride|COC(=O)N[NH2+]C(C)c1ccc(Cc2ccccc2)cc1|21|285.367|2.1728000000000005|54.94|2|2|0.2352941176470588|5|2|2|21|2|0.5023977204842065|0.4951639516787456|3.1378405375053733|-0.2623531434528238|1|0|False|1|1
50418|(2-chloroethoxycarbonylamino)-(2-phenylethyl)azanium;chloride|O=C(N[NH2+]CCc1ccccc1)OCCCl|16|243.714|0.6724999999999999|54.94|2|2|0.3636363636363636|6|1|1|16|0|0.2537749683749277|0.3281207656276594|3.197185933542313|-0.4438554996691312|1|0|False|1|1
50430|7,8-dimethyl-4-(piperidin-1-ylmethyl)-1H-1-benzazepine-2,5-dione|Cc1cc2[nH]c(=O)cc(CN3CCCCC3)c(=O)c2cc1C|22|298.386|2.491040000000001|53.17|3|1|0.4444444444444444|2|3|2|22|0|0.9265106062955024|0.5189008234276141|2.279715913018024|-0.901705069574914|1|0|False|1|1
50432|7-chloro-N-(methoxymethyl)-N-methyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-amine|COCN(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1|24|343.8140000000001|3.267000000000002|50.89999999999999|4|0|0.2222222222222222|3|3|2|24|0|0.4880327688913839|0.5693052201713585|3.1487981886054035|-0.510752240075996|1|0|False|1|1
50433|(2,4-dichlorophenyl)-(4,7-dimethoxy-2,3-dimethyl-1-benzofuran-6-yl)methanone|COc1c(C(=O)c2ccc(Cl)cc2Cl)cc(OC)c2c(C)c(C)oc12|25|379.2390000000002|5.604640000000003|48.67|4|0|0.2105263157894736|4|3|3|25|0|0.5535444580056661|0.6748438133688087|2.452763227126868|-0.255207566517644|0|0|False|1|1
50434|2-methoxy-3-(piperidin-3-ylmethyl)anthracene-9,10-dione|COc1cc2c(cc1CC1CCCNC1)C(=O)c1ccccc1C2=O|25|335.403|3.012700000000001|55.4|4|1|0.3333333333333333|3|4|2|25|2|0.7993158367474178|0.6858658934694464|2.7770754609421555|0.363493860011888|1|0|True|1|1
50435|5-(1,3-benzodioxol-5-ylmethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(Cc2ccc3c(c2)OCO3)C(=O)NC(=O)NC1=O|22|302.286|0.8862999999999999|93.73|5|2|0.2666666666666666|4|3|1|22|0|0.6360512572010475|0.5152408168486426|2.794998295152018|0.3148597339775727|1|0|False|1|1
50438|5-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-1,3-diazinane-2,4,6-trione|CCC1(Cc2ccc3c(c2)OCO3)C(=O)NC(=O)NC1=O|21|290.275|0.7201999999999995|93.73|5|2|0.3571428571428571|3|3|1|21|0|0.7999995430998299|0.4807037739400434|2.613694467889797|0.1073183117191333|1|0|False|1|1
50446|(2-oxo-2-pentoxy-1-phenylethyl)azanium;chloride|CCCCCOC(=O)C([NH3+])c1ccccc1|16|222.308|1.7029999999999994|53.94|2|1|0.4615384615384615|6|1|1|16|2|0.5880995749814047|0.3224023033766707|2.9360515462676915|-0.0863466049757687|1|0|False|1|1
50448|(2-hexoxy-2-oxo-1-phenylethyl)azanium;chloride|CCCCCCOC(=O)C([NH3+])c1ccccc1|17|236.33500000000004|2.0931|53.94|2|1|0.5|7|1|1|17|2|0.5819314940729784|0.3285886828011301|2.9079244604522216|-0.018537117299547|1|0|False|1|1
50450|(2-octoxy-2-oxo-1-phenylethyl)azanium;chloride|CCCCCCCCOC(=O)C([NH3+])c1ccccc1|19|264.389|2.8733000000000013|53.94|2|1|0.5625|9|1|1|19|2|0.5505456270447198|0.2937103469490603|2.8711238093156712|-0.0165858417943315|1|0|False|1|1
50452|(2-nonoxy-2-oxo-1-phenylethyl)azanium;chloride|CCCCCCCCCOC(=O)C([NH3+])c1ccccc1|20|278.416|3.2634000000000007|53.94|2|1|0.5882352941176471|10|1|1|20|2|0.5273292246289579|0.2670497842026598|2.860487692221728|-0.0157565497046149|1|0|False|1|1
50463|1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline|CCOc1ccc(CC2=NCCc3cc(OC(C)C)c(OC(C)C)cc32)cc1OCC|31|425.5690000000002|5.646300000000006|49.28|5|0|0.5|10|3|2|31|0|0.4937660401132892|0.5213549038473043|2.6415344728331664|-0.1196297706680032|0|0|False|1|1
50465|2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetic acid|Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl|15|255.032|1.5731|85.44000000000001|4|2|0.1428571428571428|3|1|1|15|0|0.8004120771019545|0.4590319166380452|2.746464479750662|-0.9583875516595|1|0|False|1|1
50466|2-benzyl-8-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|c1ccc(C[NH+]2CCc3cccc(-c4ccccc4)c3C2)cc1|23|300.4250000000001|3.4948000000000023|4.44|0|1|0.1818181818181818|3|4|3|23|2|0.7549963510886504|0.4007189564523911|3.325730469311253|-0.0747588106059174|1|0|False|1|1
50467|2-benzyl-8-phenyl-3,4-dihydro-1H-isoquinoline|c1ccc(CN2CCc3cccc(-c4ccccc4)c3C2)cc1|23|299.4170000000001|4.911900000000004|3.24|1|0|0.1818181818181818|3|4|3|23|0|0.6638216637515838|0.3737921312704722|1.7603210438768429|-0.5270454602876131|1|0|False|1|1
50468|2-benzyl-3-methyl-8-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CC1Cc2cccc(-c3ccccc3)c2C[NH+]1Cc1ccccc1|24|314.452|3.883300000000002|4.44|0|1|0.217391304347826|3|4|3|24|4|0.7480761962442809|0.4072711393304309|3.576669384197742|0.0694444827575458|1|0|False|1|1
50469|2-benzyl-3-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline|CC1Cc2cccc(-c3ccccc3)c2CN1Cc1ccccc1|24|313.444|5.300400000000004|3.24|1|0|0.217391304347826|3|4|3|24|2|0.6339466263183012|0.3792104422583123|2.4386661024283374|-0.1522788132147458|0|0|False|1|1
50470|8-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|c1ccc(-c2cccc3c2C[NH2+]CC3)cc1|16|210.29999999999995|1.9731|16.61|0|1|0.2|1|3|2|16|0|0.7408749454299544|0.2035410440480163|2.9618888599637163|-0.1166174318178812|1|0|False|1|1
50471|8-phenyl-1,2,3,4-tetrahydroisoquinoline|c1ccc(-c2cccc3c2CNCC3)cc1|16|209.292|2.9993000000000007|12.03|1|1|0.2|1|3|2|16|0|0.7609799183447132|0.2128880201958135|1.935822513809871|-0.0499935264038187|1|0|False|1|1
50472|3-methyl-8-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|CC1Cc2cccc(-c3ccccc3)c2C[NH2+]1|17|224.327|2.3616|16.61|0|1|0.25|1|3|2|17|2|0.7655681481078755|0.2076194667668821|3.364229652759916|0.0894259600606529|1|0|False|1|1
50473|3-methyl-8-phenyl-1,2,3,4-tetrahydroisoquinoline|CC1Cc2cccc(-c3ccccc3)c2CN1|17|223.319|3.3878000000000013|12.03|1|1|0.25|1|3|2|17|2|0.7811020180401934|0.2164890564265806|2.570094575836837|0.7036296501498883|1|0|False|1|1
50476|2-[(3-formamido-2,4,6-triiodophenyl)methyl]butanoic acid|CCC(Cc1c(I)cc(I)c(NC=O)c1I)C(=O)O|19|598.9440000000001|3.722000000000002|66.4|2|2|0.3333333333333333|6|1|1|19|2|0.3876836213206325|0.4060145016343028|3.730274783674645|0.2809036440316947|0|0|False|1|1
50478|2-[[3-(hexanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid|CCCCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I|24|669.0790000000002|5.672500000000004|66.4|2|2|0.5294117647058824|9|1|1|24|2|0.2633906768282455|0.3229663099463891|3.246543807601685|0.0134907204382999|0|0|False|1|1
50480|2-[[2,4,6-triiodo-3-(propanoylamino)phenyl]methyl]butanoic acid|CCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I|21|626.9980000000003|4.502200000000003|66.4|2|2|0.4285714285714285|6|1|1|21|2|0.4574036501187303|0.3957170035392092|3.381543334708171|-0.1814579175855618|0|0|False|1|1
50482|2-[[2,4,6-triiodo-3-(pentanoylamino)phenyl]methyl]butanoic acid|CCCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I|23|655.0520000000001|5.282400000000004|66.4|2|2|0.5|8|1|1|23|2|0.3752101293649441|0.3698443934198615|3.286624180589284|-0.069727607670513|0|0|False|1|1
50483|1-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]ethanone;hydrate|CC(=O)c1ccc2[nH]cc(CN3CCOCC3)c2c1|19|258.3209999999999|2.2027|45.33|3|1|0.4|3|3|2|19|0|0.8584450858866595|0.5139971407656493|2.050055097370672|-1.1572199389178734|1|0|False|1|1
50484|1-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]ethanone|CC(=O)c1ccc2[nH]cc(CN3CCOCC3)c2c1|19|258.3209999999999|2.2027|45.33|3|1|0.4|3|3|2|19|0|0.8584450858866595|0.5139971407656493|2.050055097370672|-1.1572199389178734|1|0|False|1|1
50485|1-[3-(piperidin-1-ylmethyl)-1H-indol-5-yl]ethanone|CC(=O)c1ccc2[nH]cc(CN3CCCCC3)c2c1|19|256.3489999999999|3.3564000000000025|36.1|2|1|0.4375|3|3|2|19|0|0.8547899367552872|0.3988916939782087|1.967615097370672|-0.9111101938823528|1|0|False|1|1
50489|methanesulfonate;8-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium|COc1ccc(Cc2c[nH+]cc3cc4c(cc23)OCO4)cc1|22|294.33|2.982000000000001|41.83|3|0|0.1666666666666666|3|4|3|22|0|0.7454925971536467|0.4865723981790406|3.02209377138794|0.3122758695335182|1|0|False|1|1
50490|8-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline|COc1ccc(Cc2cncc3cc4c(cc23)OCO4)cc1|22|293.322|3.5629000000000026|40.58|4|0|0.1666666666666666|3|4|3|22|0|0.7400387739228976|0.5619946151756461|2.183894481447112|0.1282226379608363|1|0|False|1|1
50493|5,5-diethyl-1,3-diazinane-2,4,6-trione;4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one|Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C|17|231.29900000000004|1.55042|30.17|4|0|0.3076923076923077|2|2|2|17|0|0.7846896255721666|0.401870131822141|2.162042167124836|-1.3051958624301647|1|0|False|1|1
50494|3-amino-4-(cyclohexylamino)chromen-2-one|Nc1c(NC2CCCCC2)c2ccccc2oc1=O|19|258.321|3.119800000000001|68.25999999999999|4|2|0.4|2|3|2|19|0|0.8119953965852971|0.614136280774825|2.244442509958084|-0.424197936614179|1|0|False|1|1
50495|3-amino-4-(dipropylamino)chromen-2-one|CCCN(CCC)c1c(N)c(=O)oc2ccccc12|19|260.337|3.0016000000000007|59.47|4|1|0.4|5|2|2|19|0|0.8394760032220346|0.6943501707520257|2.496288421028148|-0.3751249252084578|1|0|False|1|1
50496|3-amino-4-(4-phenylpiperazin-1-yl)chromen-2-one|Nc1c(N2CCN(c3ccccc3)CC2)c2ccccc2oc1=O|24|321.3800000000001|2.7018000000000013|62.71|5|1|0.2105263157894736|2|4|3|24|0|0.7353823822310029|0.7285698392672236|2.1496132435504567|-0.6527599825743708|1|0|False|1|1
50497|2-chloro-4-[(dimethylamino)methyl]-3-phenyl-1-benzofuran-5-ol|CN(C)Cc1c(O)ccc2oc(Cl)c(-c3ccccc3)c12|21|301.773|4.520400000000003|36.61|3|1|0.1764705882352941|3|3|3|21|0|0.7724464254237805|0.5681125445811902|2.53654322929788|-0.0881387303434714|1|0|True|1|1
50498|(3-chloro-5-hydroxy-2-phenyl-1-benzofuran-4-yl)methyl-diethylazanium;chloride|CC[NH+](CC)Cc1c(O)ccc2oc(-c3ccccc3)c(Cl)c12|23|330.8350000000001|3.8835000000000015|37.81|2|2|0.2631578947368421|5|3|3|23|0|0.7446316003663557|0.5265028105539804|3.3935473469383304|0.3119438860070478|1|0|True|1|1
50499|3-chloro-4-(diethylaminomethyl)-2-phenyl-1-benzofuran-5-ol|CCN(CC)Cc1c(O)ccc2oc(-c3ccccc3)c(Cl)c12|23|329.82700000000006|5.300600000000004|36.61|3|1|0.2631578947368421|5|3|3|23|0|0.6896224993515433|0.6316402667543637|2.4444701871750176|-0.2073857711581261|0|0|True|1|1
50500|3-chloro-2-phenyl-4-(piperidin-1-ylmethyl)-1-benzofuran-5-ol|Oc1ccc2oc(-c3ccccc3)c(Cl)c2c1CN1CCCCC1|24|341.83800000000025|5.4447000000000045|36.61000000000001|3|1|0.3|3|4|3|24|0|0.6882774683604258|0.5914351811858357|2.3301077490449646|-0.216237213889925|0|0|True|1|1
50501|3-chloro-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-5-ol|Oc1ccc2oc(-c3ccccc3)c(Cl)c2c1CN1CCOCC1|24|343.81000000000023|4.291000000000005|45.84|4|1|0.2631578947368421|3|4|3|24|0|0.7701818903002567|0.729559852469589|2.3948820347592488|-0.4249306243166291|1|0|True|1|1
50502|3-chloro-2-phenyl-4-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-5-ol|Oc1ccc2oc(-c3ccccc3)c(Cl)c2c1CN1CCN(c2ccccc2)CC1|30|418.92400000000026|5.781000000000006|39.85000000000001|4|1|0.2|4|5|4|30|0|0.4556071008848252|0.696037917388839|2.3215805012696595|-0.5355845890209366|0|1|True|1|1
50503|4-bromo-6-[(dimethylamino)methyl]-2-phenyl-1-benzofuran-5-ol|CN(C)Cc1cc2oc(-c3ccccc3)cc2c(Br)c1O|21|346.22400000000005|4.629500000000004|36.61|3|1|0.1764705882352941|3|3|3|21|0|0.7512617742699191|0.5940578345714906|2.3620652631961843|0.0162376152397905|1|0|True|1|1
50504|4-bromo-2-phenyl-6-(piperidin-1-ylmethyl)-1-benzofuran-5-ol|Oc1c(CN2CCCCC2)cc2oc(-c3ccccc3)cc2c1Br|24|386.289|5.553800000000003|36.61|3|1|0.3|3|4|3|24|0|0.6409470628336945|0.6143673542664778|2.29331060618782|-0.1180370366351541|0|0|True|1|1
50505|4-bromo-6-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-5-ol|Oc1c(CN2CCOCC2)cc2oc(-c3ccccc3)cc2c1Br|24|388.261|4.400100000000004|45.84|4|1|0.2631578947368421|3|4|3|24|0|0.7226588588820642|0.7578641630900709|2.358084891902106|-0.3267304470618584|1|0|True|1|1
50506|4-bromo-2-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-5-ol|Oc1c(CN2CCN(c3ccccc3)CC2)cc2oc(-c3ccccc3)cc2c1Br|30|463.3750000000001|5.890100000000004|39.85|4|1|0.2|4|5|4|30|0|0.4098620332622162|0.7084076864194135|2.292310046724205|-0.4570244472171199|0|1|True|1|1
50507|(2,4-dibromo-5-hydroxy-3-phenyl-1-benzofuran-6-yl)methyl-diethylazanium;chloride|CC[NH+](CC)Cc1cc2oc(Br)c(-c3ccccc3)c2c(Br)c1O|24|454.1820000000001|4.755100000000004|37.81|2|2|0.2631578947368421|5|3|3|24|0|0.584173199342538|0.5747370115318117|3.6290132861943807|0.2643991535855292|1|0|True|1|1
50508|2,4-dibromo-6-(diethylaminomethyl)-3-phenyl-1-benzofuran-5-ol|CCN(CC)Cc1cc2oc(Br)c(-c3ccccc3)c2c(Br)c1O|24|453.174|6.1722000000000055|36.61|3|1|0.2631578947368421|5|3|3|24|0|0.502161781662697|0.6868481579023603|2.6777845835537377|-0.2566031240127208|0|0|True|1|1
50509|2,4-dibromo-3-phenyl-6-(piperidin-1-ylmethyl)-1-benzofuran-5-ol|Oc1c(CN2CCCCC2)cc2oc(Br)c(-c3ccccc3)c2c1Br|25|465.18500000000006|6.316300000000005|36.61|3|1|0.3|3|4|3|25|0|0.4924386641725011|0.6373228138362903|2.558808928484334|-0.191486560198784|0|0|True|1|1
50510|2,4-dibromo-6-(morpholin-4-ylmethyl)-3-phenyl-1-benzofuran-5-ol|Oc1c(CN2CCOCC2)cc2oc(Br)c(-c3ccccc3)c2c1Br|25|467.1570000000001|5.162600000000003|45.84|4|1|0.2631578947368421|3|4|3|25|0|0.5784011554533828|0.7883000353483505|2.6217839284843354|-0.3918322342084199|0|1|True|1|1
50511|2,4-dibromo-3-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-5-ol|Oc1c(CN2CCN(c3ccccc3)CC2)cc2oc(Br)c(-c3ccccc3)c2c1Br|31|542.2710000000002|6.652600000000006|39.85|4|1|0.2|4|5|4|31|0|0.3136572565578848|0.7004153496481467|2.5161560112947043|-0.5053228562012739|0|1|True|1|1
50512|7-[(benzylamino)methyl]-2,5-dibromo-3-phenyl-1-benzofuran-6-ol|Oc1c(Br)cc2c(-c3ccccc3)c(Br)oc2c1CNCc1ccccc1|27|487.1910000000002|6.620200000000004|45.400000000000006|3|2|0.0909090909090909|5|4|4|27|0|0.3328276423531574|0.6539475662162378|2.408960281364648|-0.1987148378344777|0|0|True|1|1
50515|5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione|CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O|21|283.331|1.5796|66.64|4|1|0.25|3|3|2|21|0|0.6857922177304604|0.6580801216235291|2.252061657567449|-0.8208983851685714|1|0|False|1|1
50517|(N'-benzyl-N-phenylcarbamimidoyl)-(4-prop-2-enoxyphenyl)azanium;bromide|C=CCOc1ccc([NH2+]C(=NCc2ccccc2)Nc2ccccc2)cc1|27|358.4650000000001|4.114600000000003|50.23|2|2|0.0869565217391304|7|3|3|27|0|0.288921613747925|0.5856346108251976|2.9251609618380208|-0.5521269673879666|1|0|True|1|1
50518|2-benzyl-1-phenyl-3-(4-prop-2-enoxyphenyl)guanidine|C=CCOc1ccc(NC(=NCc2ccccc2)Nc2ccccc2)cc1|27|357.45700000000005|5.331600000000004|45.65|2|2|0.0869565217391304|7|3|3|27|0|0.3411330712113105|0.5712689897373951|2.0546723079918667|-0.6878481233479663|0|0|False|1|1
50519|[N'-benzyl-N-(4-methylphenyl)carbamimidoyl]-(4-prop-2-enoxyphenyl)azanium;bromide|C=CCOc1ccc([NH2+]C(=NCc2ccccc2)Nc2ccc(C)cc2)cc1|28|372.4920000000001|4.423020000000003|50.23|2|2|0.125|7|3|3|28|0|0.2790777344707557|0.5930645562511173|2.9495415033868664|-0.6785470899451033|1|0|True|1|1
50520|2-benzyl-1-(4-methylphenyl)-3-(4-prop-2-enoxyphenyl)guanidine|C=CCOc1ccc(NC(=NCc2ccccc2)Nc2ccc(C)cc2)cc1|28|371.4840000000001|5.640020000000004|45.65|2|2|0.125|7|3|3|28|0|0.3208722264224855|0.5778381745060664|2.100284280122324|-0.7498490466726034|0|0|False|1|1
50521|[N'-benzyl-N-(4-methoxyphenyl)carbamimidoyl]-(4-prop-2-enoxyphenyl)azanium;bromide|C=CCOc1ccc([NH2+]C(=NCc2ccccc2)Nc2ccc(OC)cc2)cc1|29|388.49100000000016|4.123200000000003|59.46000000000001|3|2|0.125|8|3|3|29|0|0.2640768836417193|0.738394661951915|2.929286459982764|-0.5357506663805138|1|0|True|1|1
50522|2-benzyl-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)guanidine|C=CCOc1ccc(NC(=NCc2ccccc2)Nc2ccc(OC)cc2)cc1|29|387.4830000000001|5.340200000000004|54.88|3|2|0.125|8|3|3|29|0|0.3111596771862826|0.7259072886405131|2.110003021068737|-0.6045939349449962|0|0|False|1|1
50523|[N'-benzyl-N-(4-ethoxyphenyl)carbamimidoyl]-(4-prop-2-enoxyphenyl)azanium;bromide|C=CCOc1ccc([NH2+]C(=NCc2ccccc2)Nc2ccc(OCC)cc2)cc1|30|402.5180000000002|4.513300000000004|59.46000000000001|3|2|0.16|9|3|3|30|0|0.2395456756575648|0.6633073502760971|2.9461616201507788|-0.6473313548047632|1|0|True|1|1
50524|2-benzyl-1-(4-ethoxyphenyl)-3-(4-prop-2-enoxyphenyl)guanidine|C=CCOc1ccc(NC(=NCc2ccccc2)Nc2ccc(OCC)cc2)cc1|30|401.51000000000016|5.730300000000005|54.88|3|2|0.16|9|3|3|30|0|0.2730778152921779|0.6511044288175404|2.1548082984724566|-0.71387984775043|0|0|False|1|1
50525|[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]-(4-prop-2-enoxyphenyl)azanium;bromide|C=CCOc1ccc([NH2+]C(=NCc2ccccc2)Nc2ccc(Cl)cc2)cc1|28|392.9100000000001|4.768000000000003|50.23|2|2|0.0869565217391304|7|3|3|28|0|0.2632169931185072|0.602487904172773|2.9614542613605987|-0.7785289176252178|1|0|True|1|1
50526|2-benzyl-1-(4-chlorophenyl)-3-(4-prop-2-enoxyphenyl)guanidine|C=CCOc1ccc(NC(=NCc2ccccc2)Nc2ccc(Cl)cc2)cc1|28|391.902|5.985000000000005|45.65|2|2|0.0869565217391304|7|3|3|28|0|0.2953788175610292|0.5861433764656495|2.112197038096058|-0.8498308743527178|0|0|False|1|1
50527|2-(4-chlorophenyl)ethyl-[N-phenyl-N'-(4-prop-2-enoxyphenyl)carbamimidoyl]azanium;bromide|C=CCOc1ccc(N=C(Nc2ccccc2)[NH2+]CCc2ccc(Cl)cc2)cc1|29|406.9370000000001|4.810500000000003|50.23|2|2|0.125|8|3|3|29|0|0.3201570295453921|0.5881362515614922|2.8780947857746195|-0.8942594338226033|1|0|False|1|1
50528|2-[2-(4-chlorophenyl)ethyl]-1-phenyl-3-(4-prop-2-enoxyphenyl)guanidine|C=CCOc1ccc(NC(=NCCc2ccc(Cl)cc2)Nc2ccccc2)cc1|29|405.929|6.027500000000004|45.65|2|2|0.125|8|3|3|29|0|0.2730975386969279|0.5721020900010806|2.1553972292135324|-0.8020852330266517|0|0|False|1|1
50529|[N'-[2-(4-chlorophenyl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-(4-prop-2-enoxyphenyl)azanium;bromide|C=CCOc1ccc([NH2+]C(=NCCc2ccc(Cl)cc2)Nc2ccc(C)cc2)cc1|30|420.9640000000001|5.118920000000004|50.23|2|2|0.16|8|3|3|30|0|0.2298322024165039|0.5929853558400157|3.001450690563124|-0.726045267705|0|0|True|1|1
50530|2-[2-(4-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-(4-prop-2-enoxyphenyl)guanidine|C=CCOc1ccc(NC(=NCCc2ccc(Cl)cc2)Nc2ccc(C)cc2)cc1|30|419.9560000000001|6.335920000000005|45.65|2|2|0.16|8|3|3|30|0|0.254309913730574|0.5758151921897083|2.1996963139052976|-0.8126624270282565|0|0|False|1|1
50531|[N-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-(4-prop-2-enoxyphenyl)azanium;bromide|C=CCOc1ccc([NH2+]C(=NCCc2ccc(Cl)cc2)Nc2ccc(Cl)cc2)cc1|30|441.38200000000006|5.463900000000004|50.23|2|2|0.125|8|3|3|30|0|0.2110343453375242|0.5983883980864111|3.0126788072740007|-0.5956072350904066|0|0|True|1|1
50532|1-(4-chlorophenyl)-2-[2-(4-chlorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)guanidine|C=CCOc1ccc(NC(=NCCc2ccc(Cl)cc2)Nc2ccc(Cl)cc2)cc1|30|440.374|6.680900000000005|45.65|2|2|0.125|8|3|3|30|0|0.2333393058428987|0.5796272416275159|2.210924430616174|-0.6822243944136633|0|0|False|1|1
50533|[N-(4-bromophenyl)-N'-[2-(4-chlorophenyl)ethyl]carbamimidoyl]-(4-prop-2-enoxyphenyl)azanium;bromide|C=CCOc1ccc([NH2+]C(=NCCc2ccc(Cl)cc2)Nc2ccc(Br)cc2)cc1|30|485.8330000000001|5.573000000000004|50.23|2|2|0.125|8|3|3|30|0|0.1895334641457624|0.6047190865770284|3.0553679319424347|-0.7289317976800734|0|0|True|1|1
50534|1-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)guanidine|C=CCOc1ccc(NC(=NCCc2ccc(Cl)cc2)Nc2ccc(Br)cc2)cc1|30|484.8250000000001|6.7900000000000045|45.65|2|2|0.125|8|3|3|30|0|0.2101160997545936|0.5853951812599251|2.253613555284609|-0.81554895700333|0|0|False|1|1
50536|2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetic acid|COC(=O)C=C(C)NC(C(=O)O)c1ccc(O)cc1|19|265.265|1.1842999999999997|95.86|5|3|0.2307692307692307|5|1|1|19|2|0.5463226204324539|0.460781394911352|2.791437082317179|0.2775768427443264|1|0|False|1|1
50544|1,2,6,7,8-pentachlorodibenzofuran|Clc1cc2c(oc3ccc(Cl)c(Cl)c32)c(Cl)c1Cl|18|340.4200000000001|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.6365695861175027|-0.1077575692647721|0|0|False|1|1
50547|4-methyl-2-phenylmethoxy-1-propan-2-ylbenzene|Cc1ccc(C(C)C)c(OCc2ccccc2)c1|18|240.346|4.697420000000004|9.23|1|0|0.2941176470588235|4|2|2|18|0|0.7524827523443606|0.211349406595266|1.5501909916027756|-0.6780710839497167|1|0|False|1|1
50562|2-[4,5-dihydro-1H-imidazol-2-yl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]-1-phenylethanone|CC(C)c1nnc(N(CC(=O)c2ccccc2)C2=NCCN2)s1|23|329.4290000000001|2.31|70.48|7|1|0.375|5|3|2|23|0|0.8525194063582134|0.6537269636971106|2.939802010736072|-1.1179714512451957|1|0|False|1|1
50564|2-[4,5-dihydro-1H-imidazol-2-yl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-methoxyphenyl)ethanone|COc1ccc(C(=O)CN(C2=NCCN2)c2nnc(C)s2)cc1|23|331.401|1.5036199999999995|79.71|8|1|0.3333333333333333|5|3|2|23|0|0.8366379936597387|0.5676437263186658|2.8211782345122955|-1.0636629938898177|1|0|False|1|1
50566|2-[4,5-dihydro-1H-imidazol-2-yl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]-1-(4-methoxyphenyl)ethanone|COc1ccc(C(=O)CN(C2=NCCN2)c2nnc(C(C)C)s2)cc1|25|359.45500000000004|2.3186|79.71|8|1|0.4117647058823529|6|3|2|25|0|0.7975571834888049|0.5956771068302105|2.9208345514529146|-1.0541817543509395|1|0|False|1|1
50568|2-[4,5-dihydro-1H-imidazol-2-yl-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-(4-methoxyphenyl)ethanone|COc1ccc(C(=O)CN(C2=NCCN2)c2nnc(CC(C)C)s2)cc1|26|373.4820000000001|2.3937|79.71|8|1|0.4444444444444444|7|3|2|26|0|0.7509346220195007|0.6022271555110965|2.9046885331227053|-0.9895904773889348|1|0|False|1|1
50569|2,2,2-trifluoro-N'-(5-phenyl-1,2,4-triazin-3-yl)acetohydrazide|O=C(NNc1nncc(-c2ccccc2)n1)C(F)(F)F|20|283.213|1.5439999999999998|79.8|5|2|0.0909090909090909|3|2|2|20|0|0.8352710433722399|0.6959385668058815|2.4325135975892405|-1.8181709990419|1|0|False|1|1
50570|N'-(5-phenyl-1,2,4-triazin-3-yl)acetohydrazide|CC(=O)NNc1nncc(-c2ccccc2)n1|17|229.243|1.0015999999999996|79.8|5|2|0.0909090909090909|3|2|2|17|0|0.7674219258568374|0.6492980091048877|2.2339635991090034|-1.8197762521934|1|0|False|1|1
50571|[2-(azaniumylamino)-2-oxo-1-(5-phenyl-1,2,4-triazin-3-yl)ethyl]azanium;dibromide|[NH3+]NC(=O)C([NH3+])c1nncc(-c2ccccc2)n1|18|246.27400000000003|-1.905299999999998|123.05|4|3|0.0909090909090909|3|2|2|18|2|0.5468409236566607|0.5048362220998553|3.9442162344678353|-1.1306835121934442|0|0|False|1|1
50572|2-amino-2-(5-phenyl-1,2,4-triazin-3-yl)acetohydrazide|NNC(=O)C(N)c1nncc(-c2ccccc2)n1|18|244.25800000000004|-0.4716999999999991|119.81|6|3|0.0909090909090909|3|2|2|18|2|0.3811247862500091|0.5037151373863629|3.003660578359238|-1.2999283159090276|1|0|False|1|1
50574|2-amino-N'-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]propanehydrazide|CC(N)C(=O)NNc1nncc(-c2ccc(Cl)cc2)n1|20|292.73|0.9823|105.82|6|3|0.1666666666666666|4|2|2|20|2|0.7255129963221768|0.5970834835695475|2.840368866310797|-1.85879231496034|1|0|False|1|1
50576|3-[N-butyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile|CCCCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1|26|351.4100000000001|5.530380000000005|94.89|6|0|0.3157894736842105|9|2|2|26|0|0.3369304588643827|0.5436789825830907|2.5394494478836176|-1.434950384858031|0|0|True|1|1
50583|3-(2,5-dioxopyrrolidin-1-yl)-1-phenylpyrrolidine-2,5-dione|O=C1CC(N2C(=O)CCC2=O)C(=O)N1c1ccccc1|20|272.26|0.4674999999999996|74.76|4|0|0.2857142857142857|2|3|1|20|2|0.7332866101754413|0.3517587829444114|2.611172987189917|-0.7910439673968299|1|0|False|1|1
50584|3-(2,5-dioxopyrrolidin-1-yl)-1-(3-methylphenyl)pyrrolidine-2,5-dione|Cc1cccc(N2C(=O)CC(N3C(=O)CCC3=O)C2=O)c1|21|286.287|0.7759199999999998|74.76|4|0|0.3333333333333333|2|3|1|21|2|0.7527956006942959|0.359703755537989|2.715858627691052|-1.0823022572554954|1|0|False|1|1
50585|1-(2,6-dimethylphenyl)-3-(2,5-dioxopyrrolidin-1-yl)pyrrolidine-2,5-dione|Cc1cccc(C)c1N1C(=O)CC(N2C(=O)CCC2=O)C1=O|22|300.314|1.08434|74.76|4|0|0.375|2|3|1|22|2|0.7661148654532901|0.3676798156414601|2.8681825819522704|-0.5904965508152908|1|0|False|1|1
50586|4-[3-(2-methyl-4-oxoquinazolin-3-yl)-2,6-dioxopiperidin-1-yl]benzoic acid|Cc1nc2ccccc2c(=O)n1C1CCC(=O)N(c2ccc(C(=O)O)cc2)C1=O|29|391.383|2.29782|109.57000000000002|6|1|0.1904761904761904|3|4|3|29|2|0.6862976551299917|0.7569239896025791|2.70063636850896|-0.8968869676266482|1|0|False|1|1
50589|5-[(4-carboxyphenyl)diazenyl]-6-hydroxynaphthalene-2-carboxylic acid|O=C(O)c1ccc(N=Nc2c(O)ccc3cc(C(=O)O)ccc23)cc1|25|336.30300000000005|4.3572000000000015|119.55|5|3|0.0|4|3|3|25|0|0.611513293149738|0.7382965265343034|2.3282949724403785|-0.144168342169|1|0|True|1|1
50590|N-(3-chlorophenyl)-N-(2-oxooxolan-3-yl)cyclopropanecarboxamide|O=C1OCCC1N(C(=O)C1CC1)c1cccc(Cl)c1|19|279.723|2.3985000000000003|46.61|3|0|0.4285714285714285|3|3|1|19|2|0.7983824047351475|0.3152569220881147|2.989459416475805|-1.0052767878311053|1|0|False|1|1
50594|6-hydroxy-5-phenyldiazenylnaphthalene-2-carboxylic acid|O=C(O)c1ccc2c(N=Nc3ccccc3)c(O)ccc2c1|22|292.29400000000004|4.6590000000000025|82.25|4|2|0.0|3|3|3|22|0|0.6886236163934849|0.7632063894564857|2.245070609934009|-0.1946897471760454|1|0|True|1|1
50595|6-hydroxy-5-[(4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid|O=C(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)cc3)c(O)ccc2c1|26|372.35800000000006|3.905700000000001|136.62|6|3|0.0|4|3|3|26|0|0.4690094883968729|0.6817177933083012|2.470350643309814|-0.3458692958257308|1|0|True|1|1
50596|4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]benzoic acid|O=C(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1|26|372.3580000000001|3.905700000000001|136.61999999999998|6|3|0.0|4|3|3|26|0|0.4690094883968729|0.6817177933083013|2.464671797155969|-0.4622920346199269|1|0|True|1|1
50601|1,4-bis(dimethylamino)-5,8-dihydroxyanthracene-9,10-dione|CN(C)c1ccc(N(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O|24|326.35200000000003|2.0052|81.08000000000001|6|2|0.2222222222222222|2|3|2|24|0|0.7012477500592834|0.6351591288794234|2.6590530709308524|0.2852340303618416|1|0|True|1|1
50602|1,4-dihydroxy-5,8-bis(2-phenylethylamino)anthracene-9,10-dione|O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCc3ccccc3)ccc(NCCc3ccccc3)c21|36|478.5480000000001|5.182400000000004|98.66|6|4|0.1333333333333333|8|5|4|36|0|0.2294311527097783|0.5413351634652995|2.3477587948372847|0.0767176402212388|0|1|True|1|1
50603|2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetic acid|O=C(O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2|23|320.369|4.227900000000003|54.37|3|1|0.0526315789473684|3|4|3|23|0|0.5740296906723402|0.6400636428712946|2.1435369757710365|-0.3872641803869912|1|0|False|1|1
50605|3,9-dihydroxybenzo[b]phenalen-7-one|O=C1c2cc(O)ccc2-c2ccc(O)c3cccc1c23|20|262.264|3.462400000000001|57.53|3|2|0.0|0|4|3|20|0|0.5099241491280783|0.5086971050934581|2.1422825970108708|0.7237250449888101|1|0|False|1|1
50606|3-(4-methylanilino)benzo[b]phenalen-7-one|Cc1ccc(Nc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1|26|335.406|6.103220000000005|29.1|2|1|0.0416666666666666|2|5|4|26|0|0.4219440336559744|0.3711427855436786|1.9478896109211483|-0.5494918103145229|0|0|False|1|1
50610|1,2,4,6,8-pentachlorodibenzofuran|Clc1cc(Cl)c2oc3c(Cl)cc(Cl)c(Cl)c3c2c1|18|340.4200000000001|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.620906477797252|-0.2662685190112721|0|0|False|1|1
50612|1,2,4,6,8,9-hexachlorodibenzofuran|Clc1cc(Cl)c2oc3c(Cl)cc(Cl)c(Cl)c3c2c1Cl|19|374.8650000000001|7.5064|13.14|1|0|0.0|0|3|3|19|0|0.3709521676121662|0.2234093007685477|2.858779781287629|-0.0416130182040052|0|0|False|1|1
50616|1-[(2R)-3-(2-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1ccccc1Cl|19|277.83899999999994|4.421400000000004|3.24|1|0|0.6470588235294118|3|4|1|19|4|0.7904241645881667|0.235067401546455|3.809397546337941|-0.2430736881014684|1|0|False|1|1
50618|1-[(2R)-3-(4-fluorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1ccc(F)cc1|19|261.384|3.9071000000000033|3.24|1|0|0.6470588235294118|3|4|1|19|4|0.7971800659654152|0.230794542800568|3.741761648902045|-0.2213925459181526|1|0|False|1|1
50620|1-[3-(4-bromophenyl)-2-bicyclo[2.2.2]octanyl]-N-methylmethanamine|CNCC1C2CCC(CC2)C1c1ccc(Br)cc1|18|308.26300000000003|4.188300000000004|12.03|1|1|0.625|3|4|1|18|4|0.8827262142449975|0.1950614521040007|3.8706304982333455|0.5810729315885612|1|0|False|1|1
50622|1-[(2R,3S)-3-(4-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1ccc(Cl)cc1|19|277.83899999999994|4.421400000000004|3.24|1|0|0.6470588235294118|3|4|1|19|4|0.7904241645881667|0.235067401546455|3.7351411360815314|-0.103136934202942|1|0|False|1|1
50623|6-benzoyl-3-chloro-2-nitrobenzoic acid|O=C(c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1C(=O)O|21|305.67300000000006|3.1774000000000022|97.51|4|1|0.0|4|2|2|21|0|0.5312276718352436|0.714797216363345|2.0826484787317643|-0.6663574468238237|1|0|False|1|1
50626|1-(6-chloronaphthalen-1-yl)-2-(dibutylamino)ethanol|CCCCN(CCCC)CC(O)c1cccc2cc(Cl)ccc12|23|333.9030000000001|5.428800000000006|23.47|2|1|0.5|9|2|2|23|2|0.6611127338405027|0.3663109968696039|2.59850864270976|-0.9768180684878524|0|0|False|1|1
50629|[2-(2,5-dimethoxyphenyl)-2-hydroxypropyl]-methylazanium;chloride|C[NH2+]CC(C)(O)c1cc(OC)ccc1OC|16|226.296|0.1045000000000011|55.30000000000001|3|2|0.5|5|1|1|16|2|0.7487156212158527|0.387120926398116|3.547021492600428|0.086865939203775|1|0|False|1|1
50630|2-(2,5-dimethoxyphenyl)-1-(methylamino)propan-2-ol|CNCC(C)(O)c1cc(OC)ccc1OC|16|225.28799999999995|1.1307000000000005|50.72|4|2|0.5|5|1|1|16|2|0.788459295626537|0.4506423866027877|2.682348505122789|0.2142359286085876|1|0|False|1|1
50631|[2-(2,5-dimethoxyphenyl)-2-hydroxypropyl]-dimethylazanium;chloride|COc1ccc(OC)c(C(C)(O)C[NH+](C)C)c1|17|240.323|0.0558000000000005|43.13|3|2|0.5384615384615384|5|1|1|17|2|0.7644476951256534|0.3691320409843487|3.667092729682991|0.1455207656491411|1|0|False|1|1
50632|2-(2,5-dimethoxyphenyl)-1-(dimethylamino)propan-2-ol|COc1ccc(OC)c(C(C)(O)CN(C)C)c1|17|239.315|1.4729|41.93|4|1|0.5384615384615384|5|1|1|17|2|0.8446708460061376|0.4331142870406845|2.697929652759916|-0.2940118682970352|1|0|False|1|1
50635|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-(3-methylbutyl)azanium;chloride|CC(C)CC[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|20|279.40399999999994|1.8137|68.92999999999999|3|2|0.5625|7|1|1|20|0|0.5906206654291826|0.4434040614956243|3.113731180006821|-0.091982500990065|1|0|False|1|1
50639|[2-(4-aminobenzoyl)oxy-2-methylpropyl]-(3-methylbutyl)azanium;chloride|CC(C)CC[NH2+]CC(C)(C)OC(=O)c1ccc(N)cc1|20|279.404|1.8137|68.92999999999999|3|2|0.5625|7|1|1|20|0|0.4542321724172355|0.4434040614956243|3.221702974878617|0.056205285587525|1|0|False|1|1
50643|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-cyclohexylazanium;chloride|CC(C)(COC(=O)c1ccc(N)cc1)[NH2+]C1CCCCC1|21|291.4150000000001|2.1003|68.93|3|2|0.5882352941176471|5|2|1|21|0|0.6445802163319673|0.4483994666875717|3.123117935947162|-0.1366120847378714|1|0|False|1|1
50645|4-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]morpholine|CC(C1COc2ccccc2O1)N1CCOCC1|18|249.30999999999992|1.5471|30.930000000000003|4|0|0.5714285714285714|2|3|1|18|4|0.7954161420383535|0.2917852318514803|3.106566481148022|-0.4527216351801332|1|0|False|1|1
50650|2-(benzotriazol-1-yl)-N-(2-chloroethyl)-N-ethylethanamine|CCN(CCCl)CCn1nnc2ccccc21|17|252.749|1.9919999999999995|33.95|4|0|0.5|6|2|2|17|0|0.7377285873117666|0.5015585404358154|2.2911256085281533|-2.280045131339459|1|0|False|1|1
50654|4-(4-hydroxyanilino)benzaldehyde|O=Cc1ccc(Nc2ccc(O)cc2)cc1|16|213.236|2.9483000000000006|49.33|3|2|0.0|3|2|2|16|0|0.6083876211151727|0.5113960299798438|1.7213063348801043|0.026144869176375|1|0|False|1|1
50655|diethyl-[2-[2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethyl]azanium;chloride|CC[NH+](CC)CCn1c(CCN2CCCCC2)nc2ccccc21|24|329.512|1.9894|25.5|3|1|0.65|8|3|2|24|0|0.801292249428297|0.5040400910571597|3.074192144649359|-1.3571752725159587|1|0|False|1|1
50656|N,N-diethyl-2-[2-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanamine|CCN(CC)CCn1c(CCN2CCCCC2)nc2ccccc21|24|328.504|3.406500000000002|24.3|4|0|0.65|8|3|2|24|0|0.7420813430232641|0.4920407278685127|2.1376620347592503|-1.874976858975125|1|0|False|1|1
50658|N-[(3-benzoyl-5-oxo-4H-imidazol-2-yl)sulfanyl]-3,3-dimethylbutanamide|CC(C)(C)CC(=O)NSC1=NC(=O)CN1C(=O)c1ccccc1|23|333.413|2.2256|78.84|4|1|0.375|2|2|1|23|0|0.8418667685055993|0.4631426794424843|2.976414498248557|-0.9361860436758171|1|0|False|1|1
50659|N,N-diethyl-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanamine;chloride|CCN(CC)CC[N+]1(CCN2CCCC2)C=Nc2ccccc21|23|315.485|3.104900000000001|18.84|3|0|0.631578947368421|8|3|1|23|2|0.6865471294672844|0.2796344207320081|3.653436644122815|-0.5962758611025217|1|0|False|1|1
50660|N,N-diethyl-2-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanamine|CCN(CC)CC[N+]1(CCN2CCCC2)C=Nc2ccccc21|23|315.485|3.104900000000001|18.84|3|0|0.631578947368421|8|3|1|23|2|0.6865471294672844|0.2796344207320081|3.653436644122815|-0.5962758611025217|1|0|False|1|1
50667|[3-[(4-bromophenyl)-methylcarbamoyl]oxypyridin-2-yl]methyl-trimethylazanium;bromide|CN(C(=O)Oc1cccnc1C[N+](C)(C)C)c1ccc(Br)cc1|23|379.278|3.685500000000003|42.43000000000001|3|0|0.2941176470588235|4|2|2|23|0|0.7614709494131373|0.5098912953667215|2.671330981765042|-0.8581738916692825|1|0|False|1|1
50668|[3-[(4-bromophenyl)-methylcarbamoyl]oxypyridin-2-yl]methyl-trimethylazanium|CN(C(=O)Oc1cccnc1C[N+](C)(C)C)c1ccc(Br)cc1|23|379.278|3.685500000000003|42.43000000000001|3|0|0.2941176470588235|4|2|2|23|0|0.7614709494131373|0.5098912953667215|2.671330981765042|-0.8581738916692825|1|0|False|1|1
50674|diethyl-[[3-[methyl(phenyl)carbamoyl]oxypyridin-2-yl]methyl]azanium;chloride|CC[NH+](CC)Cc1ncccc1OC(=O)N(C)c1ccccc1|23|314.409|2.1415|46.870000000000005|3|1|0.3333333333333333|6|2|2|23|0|0.8884780717773717|0.5993659128433863|3.2297750392460225|-0.9118525829675868|1|0|False|1|1
50676|1-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-ethylpiperazine|CCN1CCN(C(C)C2COc3ccccc3O2)CC1|20|276.38000000000005|1.8524|24.94|4|0|0.625|3|3|1|20|4|0.8410252151623916|0.3103854339395617|3.067081564525825|-0.5417600845843199|1|0|False|1|1
50677|5,5-diethyl-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione|CCC1(CC)C(=O)NC(=O)N(c2ccc(C)cc2)C1=O|20|274.32000000000005|2.384220000000001|66.48|3|1|0.4|3|2|1|20|0|0.86049563173365|0.4022437751855425|2.3620516928273343|-0.7606694969502897|1|0|False|1|1
50679|1-(4-aminobenzoyl)oxypropan-2-yl-pentan-3-ylazanium;chloride|CCC(CC)[NH2+]C(C)COC(=O)c1ccc(N)cc1|19|265.37699999999995|1.5661000000000005|68.92999999999999|3|2|0.5333333333333333|7|1|1|19|2|0.5805376405497671|0.4347558745110814|3.636609706751568|-0.1458312545487405|1|0|False|1|1
50682|2-(benzotriazol-1-yl)ethyl-benzyl-(2-chloroethyl)azanium;chloride|ClCC[NH+](CCn1nnc2ccccc21)Cc1ccccc1|22|315.82800000000003|1.7551999999999996|35.150000000000006|3|1|0.2941176470588235|7|3|3|22|2|0.6743058240719343|0.6074845178629644|3.6535667831357017|-1.300821045488|1|0|False|1|1
50683|2-(benzotriazol-1-yl)-N-benzyl-N-(2-chloroethyl)ethanamine|ClCCN(CCn1nnc2ccccc21)Cc1ccccc1|22|314.82|3.1723000000000017|33.95|4|0|0.2941176470588235|7|3|3|22|0|0.6281490844854001|0.5957768104498884|2.115903475529951|-1.9782853709979549|1|0|False|1|1
50684|1H-benzimidazol-2-ylmethyl-benzyl-(2-chloroethyl)azanium;chloride|ClCC[NH+](Cc1ccccc1)Cc1nc2ccccc2[nH]1|21|300.813|2.3868|33.120000000000005|1|2|0.2352941176470588|6|3|3|21|2|0.6733974762900176|0.4110040164903571|3.621199793088501|-0.7900454313865333|1|0|False|1|1
50685|N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-2-chloroethanamine|ClCCN(Cc1ccccc1)Cc1nc2ccccc2[nH]1|21|299.805|3.8039000000000014|31.92|2|1|0.2352941176470588|6|3|3|21|0|0.7020627833817149|0.4863463996515671|2.028153794129441|-1.5483577816502954|1|0|False|1|1
50688|2-(4-aminobenzoyl)oxyethyl-(4-methylcyclohexyl)azanium;chloride|CC1CCC([NH2+]CCOC(=O)c2ccc(N)cc2)CC1|20|277.3880000000001|1.5677000000000003|68.92999999999999|3|2|0.5625|5|2|1|20|0|0.4874494042240197|0.4376959481126902|3.178968426970385|-0.12683957840951|1|0|False|1|1
50698|[1-(3-aminobenzoyl)oxy-2-methylpropan-2-yl]-propylazanium;chloride|CCC[NH2+]C(C)(C)COC(=O)c1cccc(N)c1|18|251.35|1.1775999999999998|68.92999999999999|3|2|0.5|6|1|1|18|0|0.5889626294520862|0.4257466739686452|3.235212286274489|-0.4099737357819333|1|0|False|1|1
50700|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-propylazanium;chloride|CCC[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|18|251.35|1.1776000000000002|68.92999999999999|3|2|0.5|6|1|1|18|0|0.5889626294520862|0.4257466739686452|3.1658967446732333|-0.1818263596058221|1|0|False|1|1
50702|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-pentylazanium;chloride|CCCCC[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|20|279.40399999999994|1.9578|68.92999999999999|3|2|0.5625|8|1|1|20|0|0.4340317312641493|0.4297246809676126|3.055684746440388|-0.09059006302844|1|0|False|1|1
50704|2-(4-aminobenzoyl)oxyethyl-heptan-4-ylazanium;chloride|CCCC(CCC)[NH2+]CCOC(=O)c1ccc(N)cc1|20|279.404|1.9578|68.92999999999999|3|2|0.5625|9|1|1|20|0|0.4122940185802583|0.382003124364538|3.1510894217650645|-0.1191225405825899|1|0|False|1|1
50706|(3-benzoyloxy-3-pyridin-3-ylpropyl)-dimethylazanium;chloride|C[NH+](C)CCC(OC(=O)c1ccccc1)c1cccnc1|21|285.367|1.5142999999999998|43.63|3|1|0.2941176470588235|6|2|2|21|2|0.8183523564837051|0.5644855083756825|3.3607313067361435|-0.3684239297771094|1|0|False|1|1
50708|2-(4-aminobenzoyl)oxypropyl-(4-methylcyclohexyl)azanium;chloride|CC1CCC([NH2+]CC(C)OC(=O)c2ccc(N)cc2)CC1|21|291.4150000000001|1.9562000000000004|68.92999999999999|3|2|0.5882352941176471|5|2|1|21|2|0.6433978224782775|0.4474097994323814|3.653213705693117|-0.0380342482900571|1|0|False|1|1
50710|2-(4-aminobenzoyl)oxypropyl-heptan-4-ylazanium;chloride|CCCC(CCC)[NH2+]CC(C)OC(=O)c1ccc(N)cc1|21|293.43100000000004|2.3463000000000003|68.92999999999999|3|2|0.5882352941176471|9|1|1|21|2|0.5422166490659348|0.3899953936028408|3.626801863765321|-0.0356329336663714|1|0|False|1|1
50712|1-(4-aminobenzoyl)oxypropan-2-yl-heptan-4-ylazanium;chloride|CCCC(CCC)[NH2+]C(C)COC(=O)c1ccc(N)cc1|21|293.431|2.3463000000000003|68.92999999999999|3|2|0.5882352941176471|9|1|1|21|2|0.5422166490659348|0.3899953936028408|3.5703883359138624|-0.0705270643544319|1|0|False|1|1
50714|2-(4-aminobenzoyl)oxyethyl-methyl-(2-phenylethyl)azanium;chloride|C[NH+](CCOC(=O)c1ccc(N)cc1)CCc1ccccc1|22|299.39399999999995|1.183000000000001|56.760000000000005|3|2|0.2777777777777778|7|2|2|22|2|0.5961878494104951|0.6133901543510921|3.262169285248973|-0.2042905725342363|1|0|False|1|1
50716|2-(4-aminobenzoyl)oxyethyl-(3,3,5-trimethylcyclohexyl)azanium;chloride|CC1CC([NH2+]CCOC(=O)c2ccc(N)cc2)CC(C)(C)C1|22|305.4420000000001|2.2038|68.92999999999999|3|2|0.6111111111111112|5|2|1|22|4|0.4976642405423139|0.4558356448176065|3.983604489194562|0.1989703890649454|1|0|False|1|1
50718|2-(4-aminobenzoyl)oxyethyl-methyl-octan-2-ylazanium;chloride|CCCCCCC(C)[NH+](C)CCOC(=O)c1ccc(N)cc1|22|307.458|2.2992|56.760000000000005|3|2|0.6111111111111112|10|1|1|22|4|0.3960641281266804|0.34282172474194|3.714846103318143|0.1080387239972592|1|0|False|1|1
50720|2-(4-aminobenzoyl)oxyethyl-nonan-2-ylazanium;chloride|CCCCCCCC(C)[NH2+]CCOC(=O)c1ccc(N)cc1|22|307.458|2.7379999999999995|68.92999999999999|3|2|0.6111111111111112|11|1|1|22|2|0.3750804548379586|0.3441046215722904|3.335144790388993|0.05876608814385|1|0|False|1|1
50722|1-(4-aminobenzoyl)oxybutan-2-yl-heptan-4-ylazanium;chloride|CCCC(CCC)[NH2+]C(CC)COC(=O)c1ccc(N)cc1|22|307.458|2.7364|68.92999999999999|3|2|0.6111111111111112|10|1|1|22|2|0.5156678706355923|0.355024119079644|3.662744460893|-0.0601515175620259|1|0|False|1|1
50724|3-(4-aminobenzoyl)oxypropyl-methyl-(2-phenylethyl)azanium;chloride|C[NH+](CCCOC(=O)c1ccc(N)cc1)CCc1ccccc1|23|313.421|1.5731000000000006|56.760000000000005|3|2|0.3157894736842105|8|2|2|23|2|0.4418133567675711|0.6066298382437673|3.260916969767319|-0.1764365824175304|1|0|False|1|1
50726|2-(4-aminobenzoyl)oxyethyl-methyl-(3-phenylpropyl)azanium;chloride|C[NH+](CCCc1ccccc1)CCOC(=O)c1ccc(N)cc1|23|313.421|1.5730999999999993|56.760000000000005|3|2|0.3157894736842105|8|2|2|23|2|0.5744729559355677|0.6066298382437673|3.255347039697389|-0.1779933882609217|1|0|False|1|1
50728|2-(4-aminobenzoyl)oxyethyl-decan-2-ylazanium;chloride|CCCCCCCCC(C)[NH2+]CCOC(=O)c1ccc(N)cc1|23|321.485|3.1281000000000008|68.92999999999999|3|2|0.631578947368421|12|1|1|23|2|0.3529268145298974|0.3486895007336237|3.312716690047038|0.0562110408332478|1|0|False|1|1
50730|3-(4-aminobenzoyl)oxypropyl-methyl-(3-phenylpropyl)azanium;chloride|C[NH+](CCCOC(=O)c1ccc(N)cc1)CCCc1ccccc1|24|327.448|1.9632000000000005|56.760000000000005|3|2|0.35|9|2|2|24|2|0.420492801157729|0.5507949370918654|3.257253600661885|-0.1603890047276333|1|0|False|1|1
50732|[2-(4-butoxybenzoyl)oxy-2-[(dimethylamino)methyl]-4-phenylbutyl]-dimethylazanium;chloride|CCCCOc1ccc(C(=O)OC(CCc2ccccc2)(CN(C)C)C[NH+](C)C)cc1|31|427.60900000000015|3.1000000000000014|43.21|4|1|0.5|13|2|2|31|2|0.3940899816308207|0.5578030455536839|3.3936179151053105|-0.3912190550903774|1|0|False|1|1
50737|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-ethylazanium;chloride|CC[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|17|237.323|0.7875000000000006|68.92999999999999|3|2|0.4615384615384615|5|1|1|17|0|0.5873281287504032|0.4123180627358957|3.0719120667903885|-0.2023119834879881|1|0|False|1|1
50739|2-(4-aminobenzoyl)oxypropyl-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(C)OC(=O)c1ccc(N)cc1|17|237.323|0.7859000000000008|68.92999999999999|3|2|0.4615384615384615|5|1|1|17|2|0.5872841517787669|0.4123030480278081|3.499775672826805|-0.1202411003211058|1|0|False|1|1
50741|2-(4-aminobenzoyl)oxyethyl-pentan-2-ylazanium;chloride|CCCC(C)[NH2+]CCOC(=O)c1ccc(N)cc1|18|251.35|1.1776000000000004|68.92999999999999|3|2|0.5|7|1|1|18|2|0.4341535528793465|0.42486318199791|3.50134434306512|-0.1309640824279611|1|0|False|1|1
50745|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-propan-2-ylazanium;chloride|CC(C)[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|18|251.35|1.1759999999999995|68.92999999999999|3|2|0.5|5|1|1|18|0|0.6095830527701664|0.4221635102922101|3.0268038875303755|-0.174085697908961|1|0|False|1|1
50746|1-(4-aminobenzoyl)oxybutan-2-yl-propan-2-ylazanium;chloride|CCC(COC(=O)c1ccc(N)cc1)[NH2+]C(C)C|18|251.35|1.1760000000000002|68.93|3|2|0.5|6|1|1|18|2|0.5889312001384732|0.4257321988612846|3.537133881526658|-0.1539329909125594|1|0|False|1|1
50748|2-(4-aminobenzoyl)oxypropyl-(3-methylbutyl)azanium;chloride|CC(C)CC[NH2+]CC(C)OC(=O)c1ccc(N)cc1|19|265.37699999999995|1.4236000000000004|68.92999999999999|3|2|0.5333333333333333|7|1|1|19|2|0.4449343136914456|0.4335567100991618|3.5775691742071896|-0.0394845348894105|1|0|False|1|1
50750|2-(3-amino-4-ethoxybenzoyl)oxyethyl-diethylazanium;chloride|CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1N|20|281.376|0.749000000000001|65.99|4|2|0.5333333333333333|8|1|1|20|0|0.5449556228029228|0.4859787161712549|3.2202576135732564|-0.509018831496375|1|0|False|1|1
50752|1-(4-aminobenzoyl)oxybutan-2-yl-pentan-3-ylazanium;chloride|CCC(CC)[NH2+]C(CC)COC(=O)c1ccc(N)cc1|20|279.40399999999994|1.9562|68.92999999999999|3|2|0.5625|8|1|1|20|2|0.5643421162528696|0.4297137351568345|3.728591453723384|-0.1397945582187285|1|0|False|1|1
50754|2-(4-aminobenzoyl)oxyethyl-heptan-2-ylazanium;chloride|CCCCCC(C)[NH2+]CCOC(=O)c1ccc(N)cc1|20|279.40399999999994|1.9578|68.92999999999999|3|2|0.5625|9|1|1|20|2|0.4122940185802584|0.382003124364538|3.397431778398708|0.0113219626822349|1|0|False|1|1
50756|2-(4-aminobenzoyl)oxyethyl-(2-ethylhexyl)azanium;chloride|CCCCC(CC)C[NH2+]CCOC(=O)c1ccc(N)cc1|21|293.431|2.205399999999999|68.92999999999999|3|2|0.5882352941176471|10|1|1|21|2|0.3946315608995305|0.3476065656082681|3.491037695262872|0.0798133974747238|1|0|False|1|1
50758|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-hexan-3-ylazanium;chloride|CCCC(CC)[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|21|293.431|2.3463000000000003|68.92999999999999|3|2|0.5882352941176471|8|1|1|21|2|0.5708043782073969|0.4387153805969681|3.61484466706003|-0.0800000237532285|1|0|False|1|1
50760|2-(4-aminobenzoyl)oxyethyl-octan-2-ylazanium;chloride|CCCCCCC(C)[NH2+]CCOC(=O)c1ccc(N)cc1|21|293.431|2.3479|68.92999999999999|3|2|0.5882352941176471|10|1|1|21|2|0.395109630659572|0.3482637675747658|3.3630992337244088|0.0615644732935571|1|0|False|1|1
50761|2-(4-aminobenzoyl)oxyethyl-octan-2-ylazanium;sulfamate|CCCCCCC(C)[NH2+]CCOC(=O)c1ccc(N)cc1|21|293.431|2.3479|68.92999999999999|3|2|0.5882352941176471|10|1|1|21|2|0.395109630659572|0.3482637675747658|3.3630992337244088|0.0615644732935571|1|0|False|1|1
50762|2-(4-aminobenzoyl)oxyethyl-(2,6-dimethylheptan-4-yl)azanium;chloride|CC(C)CC(CC(C)C)[NH2+]CCOC(=O)c1ccc(N)cc1|22|307.458|2.4498|68.92999999999999|3|2|0.6111111111111112|9|1|1|22|0|0.4181483138627898|0.3963622633104042|3.1361264341098334|-0.1201696603853318|1|0|False|1|1
50764|[2-(4-aminobenzoyl)oxy-2-methylpropyl]-heptan-2-ylazanium;chloride|CCCCCC(C)[NH2+]CC(C)(C)OC(=O)c1ccc(N)cc1|22|307.458|2.7364|68.92999999999999|3|2|0.6111111111111112|9|1|1|22|2|0.4185708005059184|0.397573877751633|3.526232581952269|0.1686278638637954|1|0|False|1|1
50766|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-(2-ethylhexyl)azanium;chloride|CCCCC(CC)C[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|23|321.485|2.984|68.92999999999999|3|2|0.631578947368421|10|1|1|23|2|0.5140152007194349|0.3610012368052926|3.520348338398687|0.0954651898598347|1|0|False|1|1
50768|2-(4-aminobenzoyl)oxyethyl-ethyl-octan-2-ylazanium;chloride|CCCCCCC(C)[NH+](CC)CCOC(=O)c1ccc(N)cc1|23|321.485|2.6893|56.760000000000005|3|2|0.631578947368421|11|1|1|23|4|0.3741986846857768|0.3386576857406032|3.792151894893366|0.0876312723919435|1|0|False|1|1
50770|[2-(4-aminobenzoyl)oxy-2-methylpropyl]-propan-2-ylazanium;chloride|CC(C)[NH2+]CC(C)(C)OC(=O)c1ccc(N)cc1|18|251.35|1.1760000000000004|68.92999999999999|3|2|0.5|5|1|1|18|0|0.6095830527701664|0.4221635102922102|3.148272156761145|-0.0094326017116388|1|0|False|1|1
50772|1-(4-aminobenzoyl)oxypropan-2-yl-cyclopentylazanium;chloride|CC(COC(=O)c1ccc(N)cc1)[NH2+]C1CCCC1|19|263.361|1.3200999999999996|68.93|3|2|0.5333333333333333|5|2|1|19|2|0.6216122556179882|0.4289772557049366|3.576626373418235|-0.1071182478238721|1|0|False|1|1
50774|2-(4-aminobenzoyl)oxypropyl-cyclopentylazanium;chloride|CC(C[NH2+]C1CCCC1)OC(=O)c1ccc(N)cc1|19|263.361|1.3200999999999992|68.92999999999999|3|2|0.5333333333333333|5|2|1|19|2|0.6216122556179882|0.4289772557049366|3.637218681110543|-0.0685510507475947|1|0|False|1|1
50776|2-(4-aminobenzoyl)oxyethyl-(4-methylpentan-2-yl)azanium;chloride|CC(C)CC(C)[NH2+]CCOC(=O)c1ccc(N)cc1|19|265.37699999999995|1.4236000000000004|68.92999999999999|3|2|0.5333333333333333|7|1|1|19|2|0.4449343136914456|0.4335567100991618|3.4879100026095564|-0.1391438172882789|1|0|False|1|1
50778|2-(4-aminobenzoyl)oxypropyl-pentan-3-ylazanium;chloride|CCC(CC)[NH2+]CC(C)OC(=O)c1ccc(N)cc1|19|265.37699999999995|1.5661000000000005|68.92999999999999|3|2|0.5333333333333333|7|1|1|19|2|0.5805376405497671|0.4347558745110814|3.6995324878166578|-0.1072640574724631|1|0|False|1|1
50780|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-(2-methylpropyl)azanium;chloride|CC(C)C[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|19|265.37699999999995|1.4236000000000002|68.92999999999999|3|2|0.5333333333333333|6|1|1|19|0|0.603587559256939|0.43445828003617|3.1361674955607164|-0.1591244914073315|1|0|False|1|1
50782|2-(4-aminobenzoyl)oxyethyl-cyclohexyl-methylazanium;chloride|C[NH+](CCOC(=O)c1ccc(N)cc1)C1CCCCC1|20|277.38800000000003|1.273|56.760000000000005|3|2|0.5625|5|2|1|20|2|0.6293772469840396|0.4222612273116662|3.624943562667072|-0.115223690526365|1|0|False|1|1
50784|1-(4-aminobenzoyl)oxybutan-2-yl-cyclopentylazanium;chloride|CCC(COC(=O)c1ccc(N)cc1)[NH2+]C1CCCC1|20|277.38800000000003|1.7102|68.93|3|2|0.5625|6|2|1|20|2|0.6141533278177447|0.4425536497778985|3.669511174003104|-0.1027131211560034|1|0|False|1|1
50786|[2-(4-aminobenzoyl)oxy-2-methylpropyl]-cyclopentylazanium;chloride|CC(C)(C[NH2+]C1CCCC1)OC(=O)c1ccc(N)cc1|20|277.388|1.7101999999999995|68.92999999999999|3|2|0.5625|5|2|1|20|0|0.6356896363311565|0.4388439558543737|3.278036399787042|0.022141571652775|1|0|False|1|1
50788|2-(4-aminobenzoyl)oxypropyl-(4-methylpentan-2-yl)azanium;chloride|CC(C)CC(C)[NH2+]CC(C)OC(=O)c1ccc(N)cc1|20|279.404|1.8121000000000005|68.92999999999999|3|2|0.5625|7|1|1|20|4|0.5906046825532858|0.4433919496236894|3.7944939429519966|-0.0517335325883899|1|0|False|1|1
50790|[2-(4-aminobenzoyl)oxy-2-methylpropyl]-pentan-3-ylazanium;chloride|CCC(CC)[NH2+]CC(C)(C)OC(=O)c1ccc(N)cc1|20|279.404|1.9562|68.92999999999999|3|2|0.5625|7|1|1|20|0|0.5919234150710372|0.4444478637579044|3.339149128724771|-0.0094401272637999|1|0|False|1|1
50792|2-(4-aminobenzoyl)oxyethyl-cyclohexyl-ethylazanium;chloride|CC[NH+](CCOC(=O)c1ccc(N)cc1)C1CCCCC1|21|291.4150000000001|1.6631000000000002|56.760000000000005|3|2|0.5882352941176471|6|2|1|21|2|0.618958857839495|0.4356478075408855|3.6943059221207584|-0.1353598644284428|1|0|False|1|1
50794|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-hexylazanium;chloride|CCCCCC[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|21|293.431|2.3479|68.92999999999999|3|2|0.5882352941176471|9|1|1|21|0|0.4170107192443691|0.3900032958719395|3.0163932225541856|-0.0354945988118476|1|0|False|1|1
50796|3-(4-aminobenzoyl)oxypropyl-dibutylazanium;4-hydroxy-4-oxobutanoate|CCCC[NH+](CCCC)CCCOC(=O)c1ccc(N)cc1|22|307.458|2.3008|56.760000000000005|3|2|0.6111111111111112|11|1|1|22|0|0.3745893172952986|0.3322794224504736|3.2689834068145487|-0.1024316804572636|1|0|False|1|1
50797|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-heptylazanium;chloride|CCCCCCC[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|22|307.458|2.7379999999999995|68.92999999999999|3|2|0.6111111111111112|10|1|1|22|0|0.3965885714716301|0.355029522482679|2.984066610654601|-0.0338812079567636|1|0|False|1|1
50799|[2-(4-aminobenzoyl)oxy-2-methylpropyl]-octan-2-ylazanium;chloride|CCCCCCC(C)[NH2+]CC(C)(C)OC(=O)c1ccc(N)cc1|23|321.485|3.126500000000001|68.92999999999999|3|2|0.631578947368421|10|1|1|23|2|0.3950696215954599|0.3613735434715056|3.493080206530556|0.2076620735010217|1|0|False|1|1
50801|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-decylazanium;chloride|CCCCCCCCCC[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|25|349.53900000000004|3.9083000000000014|68.92999999999999|3|2|0.6666666666666666|13|1|1|25|0|0.3221953381624884|0.35950847674702|2.9202081592535656|-0.029815463001952|1|0|False|1|1
50803|[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-dimethylazanium;chloride|CN(C)C(=O)Oc1cccnc1C[NH+](C)C|16|224.284|-0.2134999999999991|46.870000000000005|3|1|0.4545454545454545|3|1|1|16|0|0.7723273779652245|0.3367525579538024|3.52062718733402|-0.6811829711288439|1|0|False|1|1
50804|2-(4-aminobenzoyl)oxyethyl-butylazanium;chloride|CCCC[NH2+]CCOC(=O)c1ccc(N)cc1|17|237.323|0.7891000000000005|68.92999999999999|3|2|0.4615384615384615|7|1|1|17|0|0.4183122450612311|0.4149557740085225|3.0914079279944024|-0.1894514183792823|1|0|False|1|1
50806|2-(4-aminobenzoyl)oxyethyl-cyclohexylazanium;chloride|Nc1ccc(C(=O)OCC[NH2+]C2CCCCC2)cc1|19|263.36099999999993|1.3216999999999994|68.93|3|2|0.5333333333333333|5|2|1|19|0|0.4780892612470657|0.4289913059424418|3.1027655868811603|-0.1809857439127631|1|0|False|1|1
50808|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-butylazanium;chloride|CCCC[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|19|265.37699999999995|1.5677|68.92999999999999|3|2|0.5333333333333333|7|1|1|19|0|0.4464936141619728|0.434769019419055|3.102186517489015|-0.1421608469810947|1|0|False|1|1
50810|[1-(3-aminobenzoyl)oxy-2-methylpropan-2-yl]-butylazanium;chloride|CCCC[NH2+]C(C)(C)COC(=O)c1cccc(N)c1|19|265.37699999999995|1.5676999999999994|68.92999999999999|3|2|0.5333333333333333|7|1|1|19|0|0.4464936141619728|0.434769019419055|3.167503085536352|-0.3583004665163579|1|0|False|1|1
50813|2-(4-aminobenzoyl)oxypropyl-cyclohexylazanium;chloride|CC(C[NH2+]C1CCCCC1)OC(=O)c1ccc(N)cc1|20|277.388|1.7101999999999988|68.92999999999999|3|2|0.5625|5|2|1|20|2|0.6356896363311565|0.4388439558543737|3.579387287363428|-0.0825199722601649|1|0|False|1|1
50815|2-(4-aminobenzoyl)oxypropyl-cyclohexylazanium;2-hydroxyacetate|CC(C[NH2+]C1CCCCC1)OC(=O)c1ccc(N)cc1|20|277.388|1.7101999999999988|68.92999999999999|3|2|0.5625|5|2|1|20|2|0.6356896363311565|0.4388439558543737|3.579387287363428|-0.0825199722601649|1|0|False|1|1
50816|1-(4-aminobenzoyl)oxypropan-2-yl-cyclobutylazanium;chloride|CC(COC(=O)c1ccc(N)cc1)[NH2+]C1CCC1|18|249.33399999999995|0.9299999999999996|68.93|3|2|0.5|5|2|1|18|2|0.6022781439004429|0.4189925351595582|3.5289092661420423|-0.0827924399612316|1|0|False|1|1
50818|2-(4-aminobenzoyl)oxyethyl-benzyl-methylazanium;chloride|C[NH+](CCOC(=O)c1ccc(N)cc1)Cc1ccccc1|21|285.367|1.140500000000001|56.760000000000005|3|2|0.2352941176470588|6|2|2|21|2|0.6179960756819534|0.6049221306988402|3.2782451528899896|-0.2176389737088952|1|0|False|1|1
50820|1-(4-aminobenzoyl)oxybutan-2-yl-cyclohexylazanium;chloride|CCC(COC(=O)c1ccc(N)cc1)[NH2+]C1CCCCC1|21|291.4150000000001|2.1003|68.93|3|2|0.5882352941176471|6|2|1|21|2|0.6227427069450197|0.4521899365224455|3.6160843836592207|-0.1143900906723366|1|0|False|1|1
50822|1-(4-aminobenzoyl)oxybutan-2-yl-cyclohexylazanium;2-hydroxyacetate|CCC(COC(=O)c1ccc(N)cc1)[NH2+]C1CCCCC1|21|291.4150000000001|2.1003|68.93|3|2|0.5882352941176471|6|2|1|21|2|0.6227427069450197|0.4521899365224455|3.6160843836592207|-0.1143900906723366|1|0|False|1|1
50823|[2-(4-aminobenzoyl)oxy-2-methylpropyl]-cyclohexylazanium;chloride|CC(C)(C[NH2+]C1CCCCC1)OC(=O)c1ccc(N)cc1|21|291.415|2.1003|68.92999999999999|3|2|0.5882352941176471|5|2|1|21|0|0.6445802163319673|0.4483994666875717|3.221939578711177|0.004519140574119|1|0|False|1|1
50825|3-(4-aminobenzoyl)oxypropyl-benzyl-methylazanium;chloride|C[NH+](CCCOC(=O)c1ccc(N)cc1)Cc1ccccc1|22|299.394|1.5306000000000006|56.760000000000005|3|2|0.2777777777777778|7|2|2|22|2|0.4630127358698714|0.6177194062651081|3.27312313140282|-0.1879121476244|1|0|False|1|1
50827|ethyl-[3-[(N-phenylanilino)methoxy]propyl]azanium;chloride|CC[NH2+]CCCOCN(c1ccccc1)c1ccccc1|21|285.411|2.7722000000000007|29.08|2|1|0.3333333333333333|9|2|2|21|0|0.5668313274721839|0.3633104689130298|3.025309129117033|-0.4469252225097095|1|0|False|1|1
50828|N-[3-(ethylamino)propoxymethyl]-N-phenylaniline|CCNCCCOCN(c1ccccc1)c1ccccc1|21|284.403|3.798400000000002|24.5|3|1|0.3333333333333333|9|2|2|21|0|0.5597470851973874|0.4302669311480889|2.155332950456984|-0.555521407597738|1|0|False|1|1
50829|2-(4-aminobenzoyl)oxyethyl-nonan-5-ylazanium;chloride|CCCCC(CCCC)[NH2+]CCOC(=O)c1ccc(N)cc1|22|307.458|2.7379999999999995|68.92999999999999|3|2|0.6111111111111112|11|1|1|22|0|0.3750804548379586|0.3441046215722904|3.072841471330677|-0.0788128238909909|1|0|False|1|1
50831|2-(4-aminobenzoyl)oxypropyl-nonan-5-ylazanium;chloride|CCCCC(CCCC)[NH2+]CC(C)OC(=O)c1ccc(N)cc1|23|321.485|3.126500000000001|68.92999999999999|3|2|0.631578947368421|11|1|1|23|2|0.4858348033456786|0.3502534255543969|3.5505356323547304|-0.0043357791714695|1|0|False|1|1
50833|1-(4-aminobenzoyl)oxypropan-2-yl-nonan-5-ylazanium;chloride|CCCCC(CCCC)[NH2+]C(C)COC(=O)c1ccc(N)cc1|23|321.485|3.126500000000001|68.92999999999999|3|2|0.631578947368421|11|1|1|23|2|0.4858348033456786|0.3502534255543969|3.4994108727393467|-0.0361956376257856|1|0|False|1|1
50835|2-(4-aminobenzoyl)oxyethyl-octan-2-ylazanium;2-hydroxyacetate|CCCCCCC(C)[NH2+]CCOC(=O)c1ccc(N)cc1|21|293.431|2.3479|68.92999999999999|3|2|0.5882352941176471|10|1|1|21|2|0.395109630659572|0.3482637675747658|3.3630992337244088|0.0615644732935571|1|0|False|1|1
50839|1-(2-morpholin-4-ylethoxy)-2-phenylethanol|OC(Cc1ccccc1)OCCN1CCOCC1|18|251.32599999999988|0.8962999999999999|41.93000000000001|4|1|0.5714285714285714|6|2|1|18|2|0.7627009841193239|0.4370765249629785|2.5350851151986475|-0.617811396438539|1|0|False|1|1
50840|methyl-[2,7,10-trimethyl-6-(methylamino)acridin-10-ium-3-yl]azanium;dichloride|CNc1cc2c(cc1C)cc1cc(C)c([NH2+]C)cc1[n+]2C|21|281.403|2.30074|32.52|1|2|0.2777777777777778|2|3|3|21|0|0.4215887925506452|0.3403230884190807|3.7708677583632033|-0.0456375310357238|1|0|True|1|1
50841|diethyl-[2-(10-methyl-9H-acridine-9-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C1c2ccccc2N(C)c2ccccc21|25|339.4590000000001|2.367700000000001|33.980000000000004|3|1|0.3809523809523809|6|3|2|25|0|0.8206598138421495|0.5677375040524151|3.287747877563424|-0.2179430628542199|1|0|False|1|1
50844|2-chloroethyl-ethyl-methyl-(naphthalen-1-ylmethyl)azanium|CC[N+](C)(CCCl)Cc1cccc2ccccc12|18|262.80400000000003|4.045100000000003|0.0|0|0|0.375|5|2|2|18|2|0.5634687439477073|0.3174999617509412|2.95460718469408|-0.0811525850194944|1|0|False|1|1
50847|[2-(3,4,5-trimethoxyphenoxy)ethylamino]azanium;chloride|COc1cc(OCCN[NH3+])cc(OC)c1OC|17|243.283|-0.1622999999999983|76.59|5|2|0.4545454545454545|7|1|1|17|0|0.5137403280107862|0.4942427429320505|2.5622816391236984|-0.1459294839222706|1|0|False|1|1
50848|2-(3,4,5-trimethoxyphenoxy)ethylhydrazine|COc1cc(OCCNN)cc(OC)c1OC|17|242.275|0.5545|74.97000000000001|6|2|0.4545454545454545|7|1|1|17|0|0.4131022146981985|0.4692251095403066|2.089140886259541|-0.1542793092591823|1|0|False|1|1
50859|1-(4-methylsulfanylphenoxy)propan-2-ylhydrazine|CSc1ccc(OCC(C)NN)cc1|14|212.318|1.6391|47.28|4|2|0.4|5|1|1|14|2|0.4423600062157879|0.441406252483654|2.727996674362977|-1.2711498530199907|1|0|False|1|1
50867|2-naphthalen-1-yloxyethylhydrazine|NNCCOc1cccc2ccccc12|15|202.257|1.6819|47.28|3|2|0.1666666666666666|4|2|2|15|0|0.4502846333018185|0.5189778258458628|1.881056545377344|-0.6354580596303734|1|0|False|1|1
50869|6-phenoxyhexylhydrazine|NNCCCCCCOc1ccccc1|15|208.30500000000004|2.0891|47.28|3|2|0.5|8|1|1|15|0|0.3904961816708976|0.3711122459686771|1.81383032160112|-0.4608907306690866|1|0|False|1|1
50875|5-chloro-2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-ol|CN(C)CCCC1(O)c2ccccc2C=Cc2ccc(Cl)cc21|23|327.8550000000001|4.401500000000004|23.47|2|1|0.3|4|3|2|23|2|0.8992358158165662|0.4109521854753266|3.046005684129879|0.0234601709737347|1|0|False|1|1
50878|7-methoxy-2,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]chromen-4-one;chloride|COc1ccc2c(=O)c(C)c(C)oc2c1CN1CC[NH+](C)CC1|23|317.40900000000005|0.7487400000000004|47.12|4|1|0.5|3|3|2|23|0|0.907416601001132|0.6247300735669037|3.512968859512295|-0.0454370342773652|1|0|False|1|1
50879|7-methoxy-2,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one|COc1ccc2c(=O)c(C)c(C)oc2c1CN1CCN(C)CC1|23|316.40100000000007|2.16584|45.92|5|0|0.5|3|3|2|23|0|0.868254266960373|0.5538148481226187|2.34485972489691|-0.3290733800221476|1|0|False|1|1
50883|[2-[(dimethylamino)methyl]-4-phenyl-2-(phenylcarbamoyloxy)butyl]-dimethylazanium;chloride|CN(C)CC(CCc1ccccc1)(C[NH+](C)C)OC(=O)Nc1ccccc1|27|370.51700000000005|2.3128|46.010000000000005|3|2|0.4090909090909091|9|2|2|27|2|0.7120851505624962|0.5480618186015345|3.389937534781671|-0.6534279310074148|1|0|False|1|1
50886|2-(4-aminobenzoyl)oxyethyl-octan-2-ylazanium;acetate|CCCCCCC(C)[NH2+]CCOC(=O)c1ccc(N)cc1|21|293.431|2.3479|68.92999999999999|3|2|0.5882352941176471|10|1|1|21|2|0.395109630659572|0.3482637675747658|3.3630992337244088|0.0615644732935571|1|0|False|1|1
50887|1-(4-aminobenzoyl)oxybutan-2-yl-(2,6-dimethylheptan-4-yl)azanium;chloride|CCC(COC(=O)c1ccc(N)cc1)[NH2+]C(CC(C)C)CC(C)C|24|335.5120000000001|3.228400000000001|68.93|3|2|0.65|10|1|1|24|2|0.5093517801486945|0.3667347348164376|3.652209721063224|-0.0733902409472945|1|0|False|1|1
50889|2-(4-aminobenzoyl)oxyethyl-pentan-3-ylazanium;chloride|CCC(CC)[NH2+]CCOC(=O)c1ccc(N)cc1|18|251.35|1.1776000000000004|68.92999999999999|3|2|0.5|7|1|1|18|0|0.4341535528793465|0.42486318199791|3.2259914259919142|-0.2040097942574888|1|0|False|1|1
50891|1,2,3-trichloro-4-(3,4,5-trichlorophenyl)benzene|Clc1cc(-c2ccc(Cl)c(Cl)c2Cl)cc(Cl)c1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.238510618299607|-0.4970546324627277|0|0|False|1|1
50892|1,2,3,4,5-pentachloro-6-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.2737021502676|-0.4234571392823894|0|0|False|1|1
50893|N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide;hydrochloride|CC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1|22|308.37800000000004|1.5852999999999997|87.66|5|3|0.5|8|1|1|22|2|0.6347552616268447|0.4791558087396548|2.536952894859702|-0.9106067070120484|1|0|False|1|1
50894|N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide|CC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1|22|308.37800000000004|1.5852999999999997|87.66|5|3|0.5|8|1|1|22|2|0.6347552616268447|0.4791558087396548|2.536952894859702|-0.9106067070120484|1|0|False|1|1
50895|2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid|CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O|24|361.703|4.398000000000002|68.65|4|1|0.2|5|2|2|24|2|0.8545512494919485|0.7903171310550322|2.618967117512927|-1.4476274454670126|1|0|False|1|1
50898|1-(4-aminobenzoyl)oxybutan-2-yl-(2,6-dimethylheptan-4-yl)azanium;2-hydroxyacetate|CCC(COC(=O)c1ccc(N)cc1)[NH2+]C(CC(C)C)CC(C)C|24|335.5120000000001|3.228400000000001|68.93|3|2|0.65|10|1|1|24|2|0.5093517801486945|0.3667347348164376|3.652209721063224|-0.0733902409472945|1|0|False|1|1
50899|1-(4-aminobenzoyl)oxypropan-2-yl-(2,6-dimethylheptan-4-yl)azanium;2-hydroxyacetate|CC(C)CC(CC(C)C)[NH2+]C(C)COC(=O)c1ccc(N)cc1|23|321.485|2.8383000000000003|68.92999999999999|3|2|0.631578947368421|9|1|1|23|2|0.5426409903240164|0.4037830583109602|3.5600416031984032|-0.0768455389659595|1|0|False|1|1
50901|1-(4-aminobenzoyl)oxypropan-2-yl-(2,6-dimethylheptan-4-yl)azanium;chloride|CC(C)CC(CC(C)C)[NH2+]C(C)COC(=O)c1ccc(N)cc1|23|321.485|2.8383000000000003|68.92999999999999|3|2|0.631578947368421|9|1|1|23|2|0.5426409903240164|0.4037830583109602|3.5600416031984032|-0.0768455389659595|1|0|False|1|1
50914|2,5-dichloro-3,4-dihydroxybenzoic acid|O=C(O)c1cc(Cl)c(O)c(O)c1Cl|13|223.011|2.1028|77.76|3|3|0.0|1|1|1|13|0|0.6366902793693779|0.302313512881149|2.3899600297291066|-0.1505276117351461|1|0|True|1|1
50916|1-[(2R)-3-(4-bromophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine|CN(C)CC1C2CCC(CC2)C1c1ccc(Br)cc1|19|322.29|4.530500000000004|3.24|1|0|0.6470588235294118|3|4|1|19|4|0.7901227606735608|0.2463346133411182|3.8039180591584536|0.0396470276807946|1|0|False|1|1
50918|2,3,6,7-tetrabromonaphthalene|Brc1cc2cc(Br)c(Br)cc2cc1Br|14|443.758|5.889800000000001|0.0|0|0|0.0|0|2|2|14|0|0.4761326281675717|0.2830160423131285|2.36479656762644|0.0080271030369571|0|0|False|1|1
50921|1-[4-[(2-methoxyacetyl)amino]anilino]ethenyl-dimethylazanium;chloride|C=C(Nc1ccc(NC(=O)COC)cc1)[NH+](C)C|18|250.322|0.2990999999999995|54.8|3|3|0.3076923076923077|6|1|1|18|0|0.6804246657027102|0.3635617547776331|2.887617309822369|-1.0128999321477112|1|0|False|1|1
50922|N-[4-[1-(dimethylamino)ethenylamino]phenyl]-2-methoxyacetamide|C=C(Nc1ccc(NC(=O)COC)cc1)N(C)C|18|249.314|1.7162|53.6|4|2|0.3076923076923077|6|1|1|18|0|0.8056877939597292|0.4778192318008322|2.2362970586449755|-1.248419834335267|1|0|False|1|1
50923|3-[bis(2-chloroethyl)amino]-N-phenylbenzamide|O=C(Nc1ccccc1)c1cccc(N(CCCl)CCCl)c1|22|337.25|4.222900000000004|32.34|2|1|0.2352941176470588|7|2|2|22|0|0.7673430009679751|0.4605340404324858|1.992472807736208|-1.3476977013815865|1|0|False|1|1
50924|3-[bis(2-chloroethyl)amino]-4-chlorobenzoic acid|O=C(O)c1ccc(Cl)c(N(CCCl)CCCl)c1|17|296.5809999999999|3.3222000000000023|40.54|2|1|0.3636363636363636|6|1|1|17|0|0.8187243056826963|0.330578985022705|2.41201942464992|-0.6562562924661057|1|0|False|1|1
50925|1,4-bis[2-(dimethylamino)ethylamino]anthracene-9,10-dione|CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1ccccc1C2=O|28|380.4920000000001|2.409|64.68|6|2|0.3636363636363636|8|3|2|28|0|0.6257283947862018|0.753579057770989|2.3853933434792296|-0.4063670169276356|1|0|True|1|1
50928|2-(3,4-dimethoxyphenyl)-1,3-dithiolane|COc1ccc(C2SCCS2)cc1OC|15|242.36499999999995|3.182400000000002|18.46|4|0|0.4545454545454545|3|2|1|15|0|0.8096953842705875|0.2844835587052265|2.251393226138444|-0.5492634156896401|1|0|False|1|1
50933|2-oxo-2-(2-pentylimidazol-1-yl)oxyacetic acid|CCCCCc1nccn1OC(=O)C(=O)O|16|226.232|0.6556|81.42|5|1|0.5|5|1|1|16|0|0.5886802427484296|0.4845623761602521|2.8038407830406413|-0.341782528156425|1|0|False|1|1
50934|2-(2-octylimidazol-1-yl)oxy-2-oxoacetic acid|CCCCCCCCc1nccn1OC(=O)C(=O)O|19|268.313|1.8259|81.42|5|1|0.6153846153846154|8|1|1|19|0|0.5742560721642208|0.5052584647459147|2.6878329783576085|-0.2316897771043579|1|0|False|1|1
50938|4-methyl-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|CC1CC(CN2CCCCC2)C(=O)c2ccccc21|19|257.377|3.478600000000003|20.31|2|0|0.5882352941176471|2|3|1|19|4|0.8081721511372505|0.1922628368796325|3.057221030479015|-0.0856141055334684|1|0|False|1|1
50942|7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O|19|266.25699999999995|-1.1933999999999994|80.28|8|0|0.5454545454545454|2|3|2|19|0|0.6822997553866551|0.3594147930733167|2.801238203321324|-0.9301172280564264|1|0|False|1|1
50943|N-butyl-3,4,5-trimethoxybenzamide|CCCCNC(=O)c1cc(OC)c(OC)c(OC)c1|19|267.32499999999993|2.2423|56.790000000000006|4|1|0.5|7|1|1|19|0|0.7697373302836923|0.4901143456191475|1.6900838547671206|-0.4990704810209421|1|0|False|1|1
50952|N-(2-acetylphenyl)-3-[bis(2-chloroethyl)amino]-4-methylbenzamide|CC(=O)c1ccccc1NC(=O)c1ccc(C)c(N(CCCl)CCCl)c1|26|393.3140000000001|4.733920000000004|49.41|3|1|0.3|8|2|2|26|0|0.5209914538661713|0.6384418539451642|2.27363525869443|-1.1498341576170543|1|0|False|1|1
50953|N-(3-acetylphenyl)-3-[bis(2-chloroethyl)amino]-4-methylbenzamide|CC(=O)c1cccc(NC(=O)c2ccc(C)c(N(CCCl)CCCl)c2)c1|26|393.3140000000001|4.733920000000004|49.41|3|1|0.3|8|2|2|26|0|0.5209914538661713|0.6384418539451642|2.257379489463661|-1.231442404961689|1|0|False|1|1
50954|N-(4-acetylphenyl)-3-[bis(2-chloroethyl)amino]-4-methylbenzamide|CC(=O)c1ccc(NC(=O)c2ccc(C)c(N(CCCl)CCCl)c2)cc1|26|393.3140000000001|4.733920000000004|49.41|3|1|0.3|8|2|2|26|0|0.5209914538661713|0.6384418539451642|2.217117951002121|-1.1283839657364196|1|0|False|1|1
50955|3-[bis(2-chloroethyl)amino]-N-[2-(2-bromoacetyl)phenyl]-4-methylbenzamide|Cc1ccc(C(=O)Nc2ccccc2C(=O)CBr)cc1N(CCCl)CCCl|27|472.21000000000015|5.108920000000005|49.41|3|1|0.3|9|2|2|27|0|0.4080048710558007|0.5886473871343278|2.480930884914944|-1.1212030968147673|0|0|False|1|1
50956|3-[bis(2-chloroethyl)amino]-N-[3-(2-bromoacetyl)phenyl]-4-methylbenzamide|Cc1ccc(C(=O)Nc2cccc(C(=O)CBr)c2)cc1N(CCCl)CCCl|27|472.21000000000015|5.108920000000004|49.41|3|1|0.3|9|2|2|27|0|0.4080048710558008|0.5886473871343278|2.446741961838022|-1.2257207104568413|0|0|False|1|1
50957|3-[bis(2-chloroethyl)amino]-N-[4-(2-bromoacetyl)phenyl]-4-methylbenzamide|Cc1ccc(C(=O)Nc2ccc(C(=O)CBr)cc2)cc1N(CCCl)CCCl|27|472.21000000000015|5.108920000000004|49.41|3|1|0.3|9|2|2|27|0|0.4080048710558008|0.5886473871343278|2.4032115002995607|-1.1013173957420634|0|0|False|1|1
50959|2,8-dimethyldibenzothiophene|Cc1ccc2sc3ccc(C)cc3c2c1|15|212.317|4.6713400000000025|0.0|1|0|0.1428571428571428|0|3|3|15|0|0.5076513802814101|0.2815523048719967|1.874916303061518|-0.97435465417318|1|0|False|1|1
50960|2,4,8-trimethyldibenzothiophene|Cc1ccc2sc3c(C)cc(C)cc3c2c1|16|226.344|4.979760000000003|0.0|1|0|0.2|0|3|3|16|0|0.5068816219314723|0.2856232971601617|2.0843269368867947|-1.2506818758817315|1|0|False|1|1
50962|2-[[5-[(2-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]phenol|Cc1cc(C)c(Cc2ccccc2O)cc1Cc1ccccc1O|24|318.41600000000005|4.896240000000005|40.46|2|2|0.1818181818181818|4|3|3|24|0|0.7183343927445115|0.517115816551517|2.1661325777456746|0.1023851951701541|1|0|False|1|1
50963|1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;hydrochloride|CN=C(NC#N)NCCSCc1nc[nH]c1C|17|252.347|0.5973999999999997|88.88999999999999|4|3|0.5|5|1|1|17|0|0.2346588097545297|0.4371631055322464|3.253857927994403|-1.641610231869812|1|0|True|1|1
50964|benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-dimethylazanium;chloride|COc1cc2c(cc1OC)C([N+](C)(C)Cc1ccccc1)OCC2|24|328.4320000000001|3.551700000000002|27.69|3|0|0.4|5|3|2|24|2|0.7857343091386807|0.4488219964943398|3.119571395271368|0.172889598205725|1|0|False|1|1
50965|benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-dimethylazanium|COc1cc2c(cc1OC)C([N+](C)(C)Cc1ccccc1)OCC2|24|328.4320000000001|3.551700000000002|27.69|3|0|0.4|5|3|2|24|2|0.7857343091386807|0.4488219964943398|3.119571395271368|0.172889598205725|1|0|False|1|1
50966|4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)ethylamino]-1-(4-fluorophenyl)butan-1-one|COc1cc2c(cc1OC)C(C(C)NCCCC(=O)c1ccc(F)cc1)OCC2|29|401.4780000000001|4.097900000000003|56.790000000000006|5|1|0.4347826086956521|9|3|2|29|4|0.5064912876144481|0.7096235206765467|3.218495852071152|-0.2414509395811861|1|0|False|1|1
50967|(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-diethyl-methylazanium;chloride|CC[N+](C)(CC)C1OCCc2cc(OC)c(OC)cc21|20|280.388|2.7615000000000007|27.69|3|0|0.625|5|2|1|20|2|0.7762715829802244|0.3005273109290457|3.5194465586184887|0.3044045039214699|1|0|False|1|1
50968|(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-diethyl-methylazanium|CC[N+](C)(CC)C1OCCc2cc(OC)c(OC)cc21|20|280.388|2.7615000000000007|27.69|3|0|0.625|5|2|1|20|2|0.7762715829802244|0.3005273109290457|3.5194465586184887|0.3044045039214699|1|0|False|1|1
50969|6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-ol|COc1cc2c(c(O)c1C)COC(C)C2|15|208.25699999999995|2.17042|38.69|3|1|0.5|1|2|1|15|2|0.7683194166260571|0.2856534115469408|3.154837315426839|1.6408948921749578|1|0|False|1|1
50970|2-(diethylamino)-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethanone|CCN(CC)CC(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12|24|324.39900000000006|4.498500000000004|36.1|2|1|0.25|6|3|3|24|0|0.6778169917765886|0.5154416835896388|2.152842306252463|-1.0138882527763415|1|0|False|1|1
50971|butanedioic acid;3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-phenyl-3H-isoindol-1-one|CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1|25|340.42300000000006|2.7211000000000007|61.8|4|2|0.35|7|3|2|25|4|0.8135059633669851|0.7734540367894772|3.057285649537129|-0.3918084073610268|1|0|False|1|1
50972|3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-phenyl-3H-isoindol-1-one|CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1|25|340.42300000000006|2.7211000000000007|61.8|4|2|0.35|7|3|2|25|4|0.8135059633669851|0.7734540367894772|3.057285649537129|-0.3918084073610268|1|0|False|1|1
50981|1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-ol|O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1|18|254.29|0.6380999999999997|84.42999999999999|6|1|0.7272727272727273|5|2|1|18|2|0.6153459060952376|0.4655982612316496|2.94937008062168|-1.1296508724383392|1|0|False|1|1
50987|1-(4-methoxyphenyl)sulfanylpropan-2-ylhydrazine|COc1ccc(SCC(C)NN)cc1|14|212.31800000000004|1.6390999999999998|47.28|4|2|0.4|5|1|1|14|2|0.4423600062157879|0.441406252483654|2.689610875546407|-0.8427109455144929|1|0|False|1|1
50989|2-(2-methoxy-4-propylphenoxy)ethylhydrazine|CCCc1ccc(OCCNN)c(OC)c1|16|224.304|1.4897999999999998|56.510000000000005|4|2|0.5|7|1|1|16|0|0.4183786357899542|0.4678180706953557|2.009511552271409|-0.3169162006085687|1|0|False|1|1
50990|benzyl-(2-chloroethyl)-[2-(diethylamino)ethyl]azanium;chloride|CCN(CC)CC[NH+](CCCl)Cc1ccccc1|18|269.84|1.6520999999999997|7.680000000000001|1|1|0.6|9|1|1|18|2|0.670213810835252|0.1487541333694884|3.8833528860515454|-0.6316562415104888|1|0|False|1|1
50991|N'-benzyl-N'-(2-chloroethyl)-N,N-diethylethane-1,2-diamine|CCN(CC)CCN(CCCl)Cc1ccccc1|18|268.832|3.0692000000000013|6.48|2|0|0.6|9|1|1|18|0|0.6353802994832934|0.1318003748060779|2.0168226658109187|-1.176927174744322|1|0|False|1|1
50992|N,N-dibenzyl-2-morpholin-4-ium-4-ylethanamine;chloride|c1ccc(CN(CC[NH+]2CCOCC2)Cc2ccccc2)cc1|23|311.449|1.6039000000000003|16.91|2|1|0.4|7|3|2|23|0|0.8364702469305109|0.3795113999955232|3.040873552238049|-0.7485772004510479|1|0|False|1|1
50993|N,N-dibenzyl-2-morpholin-4-ylethanamine|c1ccc(CN(CCN2CCOCC2)Cc2ccccc2)cc1|23|310.441|3.0210000000000017|15.71|3|0|0.4|7|3|2|23|0|0.781679044535827|0.3907197560685398|1.7740708766527629|-1.4038006077227865|1|0|False|1|1
50995|1-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidenemethyl)pyrrolidine|CN1CCC(C=C2c3ccccc3CCc3ccccc32)C1|22|289.422|4.168600000000003|3.24|1|0|0.3333333333333333|1|4|2|22|2|0.7614130203668438|0.2899050321625038|2.893566309762921|-0.0839484041253136|1|0|True|1|1
50996|2-hydroxy-2-oxoacetate;1-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)pyrrolidin-1-ium|C[NH+]1CCC(CC2c3ccccc3CCc3ccccc32)C1|22|292.446|2.841800000000001|4.44|0|1|0.4285714285714285|2|4|2|22|4|0.8679873769539056|0.3331849356019121|3.990386869638834|0.2249782963387181|1|0|False|1|1
50997|1-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)pyrrolidine|CN1CCC(CC2c3ccccc3CCc3ccccc32)C1|22|291.43800000000005|4.258900000000004|3.24|1|0|0.4285714285714285|2|4|2|22|2|0.7989174769768661|0.3120094133591789|2.7458299784019733|-0.0672025058539636|1|0|False|1|1
50998|7-methoxy-3-methyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]-2-phenylchromen-4-one;chloride|COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN1CC[NH+](C)CC1|28|379.48000000000025|2.10732|47.12|4|1|0.3478260869565217|4|4|3|28|0|0.7543213437462775|0.7875343765617093|3.223472544662662|0.0097861553813107|1|0|False|1|1
50999|7-methoxy-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-2-phenylchromen-4-one|COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN1CCN(C)CC1|28|378.47200000000026|3.524420000000002|45.92|5|0|0.3478260869565217|4|4|3|28|0|0.6950776068350016|0.6883782130922452|2.2889852369703565|-0.2232008429090463|1|0|False|1|1
51000|benzyl-(2-chloroethyl)-[2-(dibenzylamino)ethyl]azanium;chloride|ClCC[NH+](CCN(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1|28|393.9820000000001|4.012700000000003|7.680000000000001|1|1|0.28|11|3|3|28|2|0.4834345831092045|0.2303493868611121|3.26362776108712|-0.5263630219712143|1|0|False|1|1
51001|N,N',N'-tribenzyl-N-(2-chloroethyl)ethane-1,2-diamine|ClCCN(CCN(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1|28|392.9740000000001|5.4298000000000055|6.48|2|0|0.28|11|3|3|28|0|0.4012757136362412|0.2005983885489808|1.81984147441076|-0.6452604345979641|0|0|False|1|1
51013|4-amino-3-(4-chlorophenyl)butanoate;chloride|NCC(CC(=O)[O-])c1ccc(Cl)cc1|14|212.656|0.5223|66.15|3|1|0.3|4|1|1|14|2|0.7916230828980529|0.3829115666070327|3.0867536970973264|-0.347674155605107|1|0|False|1|1
51014|(8S,9S)-12-(hydroxymethyl)-7-methyl-8,9-dihydrobenzo[a]anthracene-8,9-diol|Cc1c2c(c(CO)c3c1ccc1ccccc13)C=CC(O)C2O|23|306.36100000000005|3.214820000000002|60.69|3|3|0.2|1|4|3|23|4|0.6050139445704511|0.5083182333110464|3.542103403769106|1.2472694481568605|1|0|False|1|1
51017|(8S,9S)-7-(hydroxymethyl)-12-methyl-8,9-dihydrobenzo[a]anthracene-8,9-diol|Cc1c2c(c(CO)c3ccc4ccccc4c13)C(O)C(O)C=C2|23|306.361|3.2148200000000022|60.69|3|3|0.2|1|4|3|23|4|0.6050139445704511|0.5083182333110464|3.5829879008105268|1.311492111405556|1|0|False|1|1
51018|fluoranthen-3-ylmethanol|OCc1ccc2c3c(cccc13)-c1ccccc1-2|18|232.282|3.9795000000000025|20.23|1|1|0.0588235294117647|1|4|3|18|0|0.5260129714795543|0.2695149712684467|1.9132311008830616|0.2277065854095889|1|0|False|1|1
51019|2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]acetamide|COc1ccccc1OCCOCCOCC(N)=O|19|269.2969999999999|0.5925000000000001|80.00999999999999|5|1|0.4615384615384615|10|1|1|19|0|0.6288485679220623|0.3916394797580114|1.929600225575799|-0.7802803312303157|1|0|False|1|1
51020|2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]ethylazanium;chloride|COc1ccccc1OCCOCCOCC[NH3+]|18|256.3219999999999|0.3491000000000006|64.56|4|1|0.5384615384615384|10|1|1|18|0|0.6134778553541397|0.3661251130924236|2.506049153802566|-0.5249639541573111|1|0|False|1|1
51021|2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]ethanamine|COc1ccccc1OCCOCCOCCN|18|255.31399999999988|1.0658999999999998|62.94|5|1|0.5384615384615384|10|1|1|18|0|0.6334929578918681|0.3839377313448165|1.9022929407848144|-0.3874977836313944|1|0|False|1|1
51022|N-[2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]ethyl]aniline|COc1ccccc1OCCOCCOCCNc1ccccc1|24|331.4119999999999|3.2193000000000014|48.95|5|1|0.3684210526315789|12|2|2|24|0|0.6052658011346799|0.5545285712250813|1.8655283619531813|-0.9179301250337332|1|0|False|1|1
51028|N-(4-nitrophenyl)-2,2-diphenylacetamide|O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)c1ccccc1|25|332.35900000000004|4.365400000000003|72.24|3|1|0.05|5|3|3|25|0|0.5569707095660693|0.7306355066377244|1.7639454669458718|-1.23460413863528|1|0|False|1|1
51030|N-(3H-1,3-benzothiazol-2-ylidenemethyl)-2-piperidin-1-ylacetamide|O=C(CN1CCCCC1)NC=C1Nc2ccccc2S1|20|289.40400000000005|2.605200000000001|44.370000000000005|4|2|0.4|3|3|1|20|0|0.8975729503330487|0.4425813982346692|2.697788807125466|-1.21739185876512|1|0|False|1|1
51032|4-[(3-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one|COc1cccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1|24|321.38000000000005|3.2436200000000017|48.52|5|0|0.1578947368421052|4|3|3|24|0|0.6926684541741306|0.6612102663893415|2.2387067858904697|-1.3335629054948337|1|0|False|1|1
51033|[3-methyl-4-[[4-(3-methylbutoxy)phenyl]methylideneamino]phenyl]-phenylmethanone|Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1ccc(OCCC(C)C)cc1|29|385.5070000000002|6.401520000000006|38.66|3|0|0.2307692307692307|8|3|3|29|0|0.3322377229794569|0.5467810413410464|2.148810797332162|-0.8789432021795726|0|0|False|1|1
51034|[3-methyl-4-[[3-(3-methylbutoxy)phenyl]methylideneamino]phenyl]-phenylmethanone|Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1cccc(OCCC(C)C)c1|29|385.5070000000002|6.401520000000006|38.66|3|0|0.2307692307692307|8|3|3|29|0|0.3322377229794569|0.5467810413410464|2.1921759502515297|-0.9277543877600416|0|0|False|1|1
51038|(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate|NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1|24|367.814|0.6213000000000004|112.73|5|3|0.2666666666666666|4|3|1|24|6|0.672381193775388|0.4756261798168061|3.460775309465099|0.0931703745913625|1|0|False|1|1
51039|(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1|24|367.814|0.6213000000000004|112.73|5|3|0.2666666666666666|4|3|1|24|6|0.672381193775388|0.4756261798168061|3.460775309465099|0.0931703745913625|1|0|False|1|1
51040|1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione|COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1|23|310.393|4.448400000000004|43.370000000000005|3|0|0.3|5|2|2|23|0|0.6051449189078485|0.4937550444884912|1.798579333413393|-0.447888697172687|1|0|False|1|1
51041|1,2,4-trichloro-5-(2-chlorophenyl)benzene|Clc1cc(Cl)c(-c2ccccc2Cl)cc1Cl|16|291.9920000000001|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590729|0.2607162371296719|1.7459253984252552|-0.8598964042813124|0|0|False|1|1
51042|1,2,3-trichloro-5-(2-chlorophenyl)benzene|Clc1ccccc1-c1cc(Cl)c(Cl)c(Cl)c1|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590729|0.2607162371296719|1.8586614124112693|-0.6466000934697563|0|0|False|1|1
51043|1,2,3-trichloro-5-(4-chlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590729|0.2607162371296719|1.7688376361874931|-0.7471888240300062|0|0|False|1|1
51044|2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile;hydrochloride|CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N|27|363.4610000000001|3.3901800000000017|81.07|4|3|0.3181818181818182|8|3|3|27|2|0.5729641563994553|0.7778427620272332|2.844007254535601|-0.7145648926776554|1|0|False|1|1
51045|2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile|CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N|27|363.4610000000001|3.3901800000000017|81.07|4|3|0.3181818181818182|8|3|3|27|2|0.5729641563994553|0.7778427620272332|2.844007254535601|-0.7145648926776554|1|0|False|1|1
51049|2-(1,3-dioxoisoindol-2-yl)-N-[(4-oxoquinazolin-3-yl)methyl]acetamide|O=C(CN1C(=O)c2ccccc2C1=O)NCn1cnc2ccccc2c1=O|27|362.3450000000001|0.7663999999999995|101.37|6|1|0.1052631578947368|4|4|3|27|0|0.6909088524375672|0.7705734057855864|2.2102092785213383|-1.2845335736375856|1|0|False|1|1
51051|2-(N-methylanilino)-N-[(4-oxoquinazolin-3-yl)methyl]acetamide|CN(CC(=O)NCn1cnc2ccccc2c1=O)c1ccccc1|24|322.36800000000005|1.6065999999999994|67.23|5|1|0.1666666666666666|5|3|3|24|0|0.7747813851957068|0.8455908148112173|2.1929826367659384|-1.5646937729483998|1|0|False|1|1
51053|2-(N-ethylanilino)-N-[(4-oxoquinazolin-3-yl)methyl]acetamide|CCN(CC(=O)NCn1cnc2ccccc2c1=O)c1ccccc1|25|336.3950000000001|1.9967|67.23|5|1|0.2105263157894736|6|3|3|25|0|0.7475266600468153|0.8705926974976369|2.227108928484334|-1.5699801703200245|1|0|False|1|1
51059|N,N-dimethyl-2-(2-methylindolizin-3-yl)ethanamine|Cc1cc2ccccn2c1CCN(C)C|15|202.301|2.35182|7.65|2|0|0.3846153846153846|3|2|2|15|0|0.7411183202488595|0.2124757037415081|2.596247404518202|-1.0775800901557264|1|0|False|1|1
51061|N-ethyl-2-(2-methylindolizin-3-yl)ethanamine|CCNCCc1c(C)cc2ccccn12|15|202.301|2.3997200000000003|16.439999999999998|2|1|0.3846153846153846|4|2|2|15|0|0.7530394014497139|0.3298829635902115|2.591454764599982|-1.0381367067291265|1|0|False|1|1
51063|N,N-diethyl-2-(2-methylindolizin-3-yl)ethanamine|CCN(CC)CCc1c(C)cc2ccccn12|17|230.355|3.1320200000000016|7.65|2|0|0.4666666666666667|5|2|2|17|0|0.7655153005455811|0.2379660946266477|2.58041850491748|-1.3969702332059943|1|0|False|1|1
51067|N-ethyl-2-(2-methyl-5,6,7,8-tetrahydroindolizin-3-yl)ethanamine|CCNCCc1c(C)cc2n1CCCC2|15|206.333|2.2848200000000007|16.96|2|1|0.6923076923076923|4|2|1|15|0|0.7479115876404546|0.2357232780887774|2.867782134904095|-0.3958115503443332|1|0|False|1|1
51071|N,N-diethyl-2-(2-methyl-5,6,7,8-tetrahydroindolizin-3-yl)ethanamine|CCN(CC)CCc1c(C)cc2n1CCCC2|17|234.387|3.017120000000002|8.17|2|0|0.7333333333333333|5|2|1|17|0|0.7600792933850228|0.1740761602454556|2.827961774148248|-0.8302127422782352|1|0|False|1|1
51073|N,N-dimethyl-2-(2-methyl-5,6,7,8-tetrahydroindolizin-3-yl)ethanamine|Cc1cc2n(c1CCN(C)C)CCCC2|15|206.333|2.2369200000000005|8.17|2|0|0.6923076923076923|3|2|1|15|0|0.736081929545985|0.155281477493271|2.879153997924796|-0.4352549337709334|1|0|False|1|1
51074|1,2,5-trichloro-3-(3,4-dichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2ccc(Cl)c(Cl)c2)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|1.9229431704693205|-0.9218698131707704|0|0|False|1|1
51075|1,2,3,4-tetrachloro-5-(3-chlorophenyl)benzene|Clc1cccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.4078437163331891|0.2688858291871013|2.0865625684626306|-0.7244376823807824|0|0|False|1|1
51076|2-chloro-N-(2-ethoxyethyl)-N-(3-methylphenyl)acetamide|CCOCCN(C(=O)CCl)c1cccc(C)c1|17|255.745|2.603320000000001|29.54|2|0|0.4615384615384615|6|1|1|17|0|0.5777073248810063|0.2439207421221765|2.179028938632701|-1.9357703051088704|1|0|False|1|1
51077|(3S,4S)-1,2,3,4-tetrahydronaphtho[1,2-b]phenanthrene-3,4-diol|OC1CCc2c(ccc3cc4c(ccc5ccccc54)cc23)C1O|24|314.38400000000007|4.486700000000004|40.46|2|2|0.1818181818181818|0|5|4|24|4|0.3708102488273935|0.3578648557847643|3.0895176182172426|0.9386997125201496|1|0|False|1|1
51079|3-ethenylsulfanyl-1-ethylindole|C=CSc1cn(CC)c2ccccc12|14|203.31|3.8968000000000025|4.93|2|0|0.1666666666666666|3|2|2|14|0|0.6848824670745917|0.3675851899828644|2.5809232779998297|-1.138814074777193|1|0|False|1|1
51081|1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21|24|333.36300000000006|1.6105000000000005|65.78|5|1|0.4117647058823529|3|3|2|24|0|0.924383987788174|0.7181350598712217|2.3046118249690384|-1.1139431548922083|1|0|False|1|1
51083|1-(aziridin-1-yl)-2-(4-chlorophenoxy)ethanone|O=C(COc1ccc(Cl)cc1)N1CC1|14|211.648|1.561|29.31|2|0|0.3|3|2|1|14|0|0.7105575677142439|0.2100746216103806|1.4363930117276418|-1.858843069768572|1|0|False|1|1
51086|5-[(4-chloro-2-nitrophenyl)diazenyl]-1-ethyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile|CCn1c(O)c(C#N)c(C)c(N=Nc2ccc(Cl)cc2[N+](=O)[O-])c1=O|25|361.7450000000001|3.730900000000002|133.88|8|1|0.2|4|2|2|25|0|0.5025609685293965|0.5248226304063834|3.083068687382153|-1.4404475587826162|1|0|True|1|1
51087|4,5-bis(4-methoxyphenyl)-2-(trifluoromethyl)-1,3-thiazole|COc1ccc(-c2nc(C(F)(F)F)sc2-c2ccc(OC)cc2)cc1|25|365.376|5.513100000000004|31.35|4|0|0.1666666666666666|4|3|3|25|0|0.6105870147729148|0.5971250483378538|2.123694313099721|-0.8014771121588757|0|0|False|1|1
51090|N'-[5-(3,4-dichlorophenyl)-1,2,4-triazin-3-yl]acetohydrazide|CC(=O)NNc1nncc(-c2ccc(Cl)c(Cl)c2)n1|19|298.133|2.3084|79.8|5|2|0.0909090909090909|3|2|2|19|0|0.8499694424972568|0.7152390406229819|2.4300384935970865|-2.021633581988357|1|0|False|1|1
51091|N'-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2,2,2-trifluoroacetohydrazide|O=C(NNc1nncc(-c2ccc(Cl)cc2)n1)C(F)(F)F|21|317.658|2.1974|79.8|5|2|0.0909090909090909|3|2|2|21|0|0.8483625839442526|0.7293848176093842|2.489353700007767|-1.9700918807317616|1|0|False|1|1
51092|N'-[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]-2,2,2-trifluoroacetohydrazide|O=C(NNc1nncc(-c2cccc(Cl)c2)n1)C(F)(F)F|21|317.658|2.1974|79.8|5|2|0.0909090909090909|3|2|2|21|0|0.8483625839442526|0.7293848176093842|2.552191365790259|-2.0978552985000003|1|0|False|1|1
51094|2-amino-N'-[5-(3-chlorophenyl)-1,2,4-triazin-3-yl]propanehydrazide|CC(N)C(=O)NNc1nncc(-c2cccc(Cl)c2)n1|20|292.73|0.9823000000000002|105.82|6|3|0.1666666666666666|4|2|2|20|2|0.7255129963221768|0.5970834835695475|2.905450734442663|-1.9929439036169896|1|0|False|1|1
51095|2-chloro-N'-(5-phenyl-1,2,4-triazin-3-yl)acetohydrazide|O=C(CCl)NNc1nncc(-c2ccccc2)n1|18|263.68800000000005|1.2204999999999997|79.8|5|2|0.0909090909090909|4|2|2|18|0|0.6404410011371239|0.7132115303524137|2.352655070962328|-1.9615361985935005|1|0|False|1|1
51096|2,2-dichloro-N'-(5-phenyl-1,2,4-triazin-3-yl)acetohydrazide|O=C(NNc1nncc(-c2ccccc2)n1)C(Cl)Cl|19|298.13300000000004|1.7853999999999997|79.8|5|2|0.0909090909090909|4|2|2|19|0|0.6641962603851076|0.7480322963186389|2.49068227685785|-1.559105321864316|1|0|False|1|1
51097|[(2-phenylacetyl)amino]-(5-phenyl-1,2,4-triazin-3-yl)azanium;chloride|O=C(Cc1ccccc1)N[NH2+]c1nncc(-c2ccccc2)n1|23|306.349|1.0073999999999996|84.38000000000001|4|2|0.0588235294117647|5|3|3|23|0|0.4184152556214069|0.8059359993194729|2.843845202838088|-1.0513788656936955|1|0|False|1|1
51098|2-phenyl-N'-(5-phenyl-1,2,4-triazin-3-yl)acetohydrazide|O=C(Cc1ccccc1)NNc1nncc(-c2ccccc2)n1|23|305.341|2.2244|79.8|5|2|0.0588235294117647|5|3|3|23|0|0.7065887820300693|0.8558669251253472|2.0565060625665925|-1.7008875773076089|1|0|False|1|1
51099|(2-methylpropanoylamino)-(5-phenyl-1,2,4-triazin-3-yl)azanium;chloride|CC(C)C(=O)N[NH2+]c1nncc(-c2ccccc2)n1|19|258.305|0.4206999999999999|84.38000000000001|4|2|0.2307692307692307|4|2|2|19|0|0.4727108417312908|0.6701840580817418|3.207451507627081|-1.0403287466010682|1|0|False|1|1
51100|2-methyl-N'-(5-phenyl-1,2,4-triazin-3-yl)propanehydrazide|CC(C)C(=O)NNc1nncc(-c2ccccc2)n1|19|257.297|1.6376999999999993|79.8|5|2|0.2307692307692307|4|2|2|19|0|0.8138086982942325|0.7145075826283535|2.270561764037337|-1.714970997106226|1|0|False|1|1
51102|N'-(5-phenyl-1,2,4-triazin-3-yl)hexanehydrazide|CCCCCC(=O)NNc1nncc(-c2ccccc2)n1|21|285.351|2.5620000000000003|79.8|5|2|0.3333333333333333|7|2|2|21|0|0.6034419515321285|0.7700799899887308|2.1739336582631914|-1.5922391533737523|1|0|False|1|1
51103|[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-[(2,2,2-trichloroacetyl)amino]azanium;chloride|O=C(N[NH2+]c1nncc(-c2ccc(Cl)cc2)n1)C(Cl)(Cl)Cl|21|368.031|1.7883|84.38000000000001|4|2|0.0909090909090909|3|2|2|21|0|0.3746045704978226|0.7305212966813123|3.4725046283897285|-1.294383147785905|1|0|False|1|1
51104|2,2,2-trichloro-N'-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]acetohydrazide|O=C(NNc1nncc(-c2ccc(Cl)cc2)n1)C(Cl)(Cl)Cl|21|367.023|3.005300000000001|79.8|5|2|0.0909090909090909|3|2|2|21|0|0.644278710877313|0.7702781206960991|2.64510860716957|-1.802146318973762|1|0|False|1|1
51105|N'-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-2-phenylacetohydrazide|Cc1ccc(-c2cnnc(NNC(=O)Cc3ccccc3)n2)cc1|24|319.36800000000005|2.53282|79.8|5|2|0.1111111111111111|5|3|3|24|0|0.7064927786089358|0.8718086712464616|2.108608847946062|-1.7764127308718252|1|0|False|1|1
51106|(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol|COc1cc2c(cc1O)C(Cc1ccc(O)c(Oc3ccc(CC4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2|45|610.7510000000002|6.459300000000008|83.86|8|2|0.3513513513513513|9|6|4|45|4|0.2235530150813684|0.509940202005933|3.63978788647799|0.652084385599031|0|1|False|1|1
51107|naphthalene-2-carbodithioate;tetramethylazanium|S=C([S-])c1ccc2ccccc2c1|13|203.311|3.0622000000000016|0.0|2|0|0.0|1|2|2|13|0|0.5158492674456179|0.3156603863975893|2.463226028595104|-0.5612405979925077|1|0|False|1|1
51108|naphthalene-2-carbodithioic acid|S=C(S)c1ccc2ccccc2c1|13|204.319|3.445100000000002|0.0|1|1|0.0|1|2|2|13|0|0.5481664561561885|0.3150983453649081|1.9967528477219247|-0.5890869046299693|1|0|False|1|1
51119|1,4,9-trichlorodibenzofuran|Clc1ccc(Cl)c2c1oc1cccc(Cl)c12|16|271.53000000000003|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520263|0.2057270822536333|2.3257300138098707|-0.3989382205166937|0|0|False|1|1
51120|1,9-dichlorodibenzofuran|Clc1cccc2oc3cccc(Cl)c3c12|15|237.085|4.892800000000002|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815058|0.1985149580615413|2.1130154086071364|-0.3521849913298066|1|0|False|1|1
51121|1,3,4,6,9-pentachlorodibenzofuran|Clc1cc(Cl)c2c(oc3c(Cl)ccc(Cl)c32)c1Cl|18|340.4200000000001|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.747711815316876|-0.1680923876095055|0|0|False|1|1
51122|1,3,4,7-tetrachlorodibenzofuran|Clc1ccc2c(c1)oc1c(Cl)c(Cl)cc(Cl)c12|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.445246287241538|-0.2254032181771705|0|0|False|1|1
51123|1,2,6,9-tetrachlorodibenzofuran|Clc1ccc2oc3c(Cl)ccc(Cl)c3c2c1Cl|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.4624007880598686|-0.2981301098301823|0|0|False|1|1
51124|1,4,6,9-tetrachlorodibenzofuran|Clc1ccc(Cl)c2c1oc1c(Cl)ccc(Cl)c12|17|305.9750000000001|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.510960174265511|-0.1444340574662999|0|0|False|1|1
51125|1,3,4,7,9-pentachlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1c(Cl)c(Cl)cc(Cl)c12|18|340.42|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.664733793338854|-0.2209950382013944|0|0|False|1|1
51126|1,3,6,7,8-pentachlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1c(Cl)c(Cl)c(Cl)cc12|18|340.42|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.6404267289746457|-0.1621679473494944|0|0|False|1|1
51127|1,2,8,9-tetrachlorodibenzofuran|Clc1ccc2oc3ccc(Cl)c(Cl)c3c2c1Cl|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.401795878076236|-0.2587284348437117|0|0|False|1|1
51128|1,2,4,8,9-pentachlorodibenzofuran|Clc1ccc2oc3c(Cl)cc(Cl)c(Cl)c3c2c1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.6434361481269235|-0.2998674279225611|0|0|False|1|1
51131|4-chloro-N'-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]butanehydrazide|O=C(CCCCl)NNc1nncc(-c2ccc(Cl)cc2)n1|21|326.18700000000007|2.654100000000001|79.8|5|2|0.2307692307692307|6|2|2|21|0|0.6300791056626788|0.8056082143346125|2.398670543509093|-1.9918690895719|1|0|False|1|1
51133|[2-(azaniumylamino)-2-oxoethyl]-naphthalen-2-ylazanium;dichloride|[NH3+]NC(=O)C[NH2+]c1ccc2ccccc2c1|16|217.272|-0.6921999999999997|73.35|1|3|0.0833333333333333|3|2|2|16|0|0.4617967220552995|0.3159907970668064|3.790794629194486|-0.3539879462575937|0|0|False|1|1
51134|2-(naphthalen-2-ylamino)acetohydrazide|NNC(=O)CNc1ccc2ccccc2c1|16|215.256|1.2415999999999998|67.14999999999999|3|3|0.0833333333333333|3|2|2|16|0|0.4097596255767066|0.4805230837523346|1.833676903441977|-1.4513025223966245|1|0|False|1|1
51135|3-methyl-1-(octylsulfanylmethyl)pyridin-1-ium;chloride|CCCCCCCCSC[n+]1cccc(C)c1|17|252.447|4.333720000000004|3.88|1|0|0.6666666666666666|9|1|1|17|0|0.4670728755335689|0.2137547917091293|2.675135969595658|-0.3600234343223412|1|0|False|1|1
51136|3-methyl-1-(octylsulfanylmethyl)pyridin-1-ium|CCCCCCCCSC[n+]1cccc(C)c1|17|252.447|4.333720000000004|3.88|1|0|0.6666666666666666|9|1|1|17|0|0.4670728755335689|0.2137547917091293|2.675135969595658|-0.3600234343223412|1|0|False|1|1
51137|1-(dodecylsulfanylmethyl)-3-methylpyridin-1-ium;chloride|CCCCCCCCCCCCSC[n+]1cccc(C)c1|21|308.555|5.894120000000006|3.88|1|0|0.7368421052631579|13|1|1|21|0|0.3242312625542939|0.1951771313720902|2.587742989915146|-0.2914475420704666|0|0|False|1|1
51138|1-(dodecylsulfanylmethyl)-3-methylpyridin-1-ium|CCCCCCCCCCCCSC[n+]1cccc(C)c1|21|308.555|5.894120000000006|3.88|1|0|0.7368421052631579|13|1|1|21|0|0.3242312625542939|0.1951771313720902|2.587742989915146|-0.2914475420704666|0|0|False|1|1
51139|3,5-dimethyl-1-(octylsulfanylmethyl)pyridin-1-ium;chloride|CCCCCCCCSC[n+]1cc(C)cc(C)c1|18|266.474|4.642140000000005|3.88|1|0|0.6875|9|1|1|18|0|0.4649276729463889|0.2170873768062043|2.802152077575625|-0.1711197890591055|1|0|False|1|1
51140|3,5-dimethyl-1-(octylsulfanylmethyl)pyridin-1-ium|CCCCCCCCSC[n+]1cc(C)cc(C)c1|18|266.474|4.642140000000005|3.88|1|0|0.6875|9|1|1|18|0|0.4649276729463889|0.2170873768062043|2.802152077575625|-0.1711197890591055|1|0|False|1|1
51141|1-(dodecylsulfanylmethyl)-3,5-dimethylpyridin-1-ium;chloride|CCCCCCCCCCCCSC[n+]1cc(C)cc(C)c1|22|322.58200000000005|6.202540000000007|3.88|1|0|0.75|13|1|1|22|0|0.30860791291478|0.197696127877821|2.7034310494944496|-0.1400071001392681|0|0|False|1|1
51142|1-(dodecylsulfanylmethyl)-3,5-dimethylpyridin-1-ium|CCCCCCCCCCCCSC[n+]1cc(C)cc(C)c1|22|322.58200000000005|6.202540000000007|3.88|1|0|0.75|13|1|1|22|0|0.30860791291478|0.197696127877821|2.7034310494944496|-0.1400071001392681|0|0|False|1|1
51155|(2-methyl-4,5-dihydroimidazol-1-yl)-(3,4,5-trimethoxyphenyl)methanethione|COc1cc(C(=S)N2CCN=C2C)cc(OC)c1OC|20|294.37600000000003|2.1219|43.290000000000006|5|0|0.4285714285714285|4|2|1|20|0|0.7958875957769874|0.3974978564040645|2.6740545366501784|-0.499627653631|1|0|False|1|1
51162|[1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-1H-isoquinolin-2-yl]-phenylmethanone|CN1CCN(CCCn2cc(C3c4ccccc4C=CN3C(=O)c3ccccc3)c3ccccc32)CC1|37|490.6510000000003|5.494900000000006|31.72|4|0|0.28125|6|6|4|37|2|0.3579905897747507|0.5826666725751887|3.099731631629388|-0.939341483252968|0|1|False|1|1
51163|2-[5-(1H-indol-3-yl)-1H-indol-3-yl]ethanamine;hydrochloride|NCCc1c[nH]c2ccc(-c3c[nH]c4ccccc34)cc12|21|275.355|3.817400000000002|57.6|1|3|0.1111111111111111|3|4|4|21|0|0.5228325244256218|0.341558284138478|2.158801188670383|0.1227043611502666|1|0|False|1|1
51164|2-[5-(1H-indol-3-yl)-1H-indol-3-yl]ethanamine|NCCc1c[nH]c2ccc(-c3c[nH]c4ccccc34)cc12|21|275.355|3.817400000000002|57.6|1|3|0.1111111111111111|3|4|4|21|0|0.5228325244256218|0.341558284138478|2.158801188670383|0.1227043611502666|1|0|False|1|1
51166|N-octyl-1-[10-(4-octyliminopyridin-1-yl)decyl]pyridin-4-imine;dihydrochloride|CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1|40|550.9200000000006|9.633|34.58|4|0|0.7222222222222222|25|2|2|40|0|0.1103087971573791|0.4136490164347725|2.9341173271742527|-0.1575796780625225|0|0|False|1|1
51167|N-octyl-1-[10-(4-octyliminopyridin-1-yl)decyl]pyridin-4-imine|CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1|40|550.9200000000006|9.633|34.58|4|0|0.7222222222222222|25|2|2|40|0|0.1103087971573791|0.4136490164347725|2.9341173271742527|-0.1575796780625225|0|0|False|1|1
51168|2-methyl-4-(2-methylphenyl)-1-nitrosobenzene|Cc1cc(-c2ccccc2C)ccc1N=O|16|211.264|4.3683400000000026|29.43|2|0|0.1428571428571428|2|2|2|16|0|0.6780653294391393|0.2817899153465583|2.0462038599637165|-0.7618284226346062|1|0|False|1|1
51171|N-hydroxy-N-[4-(2-methylphenyl)phenyl]acetamide|CC(=O)N(O)c1ccc(-c2ccccc2C)cc1|18|241.29|3.4041200000000025|40.540000000000006|2|1|0.1333333333333333|2|2|2|18|0|0.6462641548219177|0.3744536754756502|1.9885551182996064|-0.4057582987982109|1|0|False|1|1
51172|N-hydroxy-N-[2-methyl-4-(2-methylphenyl)phenyl]acetamide|CC(=O)N(O)c1ccc(-c2ccccc2C)cc1C|19|255.317|3.7125400000000015|40.540000000000006|2|1|0.1875|2|2|2|19|0|0.6560810931742548|0.3806538414205544|2.1981258666014405|-0.5623147049060947|1|0|False|1|1
51173|N-diaminophosphoryl-4-fluorobenzamide|NP(N)(=O)NC(=O)c1ccc(F)cc1|14|217.14|0.5809999999999995|98.21|2|3|0.0|2|1|1|14|0|0.630778150940439|0.249837345216756|2.3771637457752988|-0.9939784019230355|1|0|False|1|1
51174|4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol|OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1|33|450.5040000000001|5.919700000000005|28.4|3|1|0.2592592592592592|6|5|4|33|2|0.3950579064576883|0.5776023897314401|2.890621039394402|-0.8307292957155606|0|0|False|1|1
51176|(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CC3CC(CN(C)C3)C2)cc(OC)c1OC|24|334.4160000000001|1.7361|51.24000000000001|5|0|0.6111111111111112|4|3|1|24|4|0.8393835057336975|0.4297493050422526|3.716282248747567|-0.3481251109478167|1|0|False|1|1
51178|(3,4-dichlorophenyl)-(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone|CN1CC2CC(C1)CN(C(=O)c1ccc(Cl)c(Cl)c1)C2|20|313.22800000000007|3.017100000000001|23.55|2|0|0.5333333333333333|1|3|1|20|4|0.7955592110583393|0.1956236017109704|3.6738752040656673|-1.148222931848475|1|0|False|1|1
51180|(7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone|CCCCN1CC2CC(C1)CN(C(=O)c1ccccc1)C2|21|286.419|2.880600000000002|23.55|2|0|0.6111111111111112|4|3|1|21|4|0.8494852830867655|0.2324038778040039|3.452721142959758|-1.0520877067566428|1|0|False|1|1
51182|(7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-methoxyphenyl)methanone|CCCCN1CC2CC(C1)CN(C(=O)c1ccc(OC)cc1)C2|23|316.44500000000005|2.889200000000001|32.78|3|0|0.631578947368421|5|3|1|23|4|0.837210902299161|0.3255063227698752|3.483565765064648|-0.9884801009575434|1|0|False|1|1
51184|(7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(4-chlorophenyl)methanone|CCCCN1CC2CC(C1)CN(C(=O)c1ccc(Cl)cc1)C2|22|320.86400000000003|3.5340000000000025|23.55|2|0|0.6111111111111112|4|3|1|22|4|0.8469558020450741|0.2419071738984456|3.508263535091757|-1.2723282471631594|1|0|False|1|1
51186|(7-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-(3,4-dichlorophenyl)methanone|CCCCN1CC2CC(C1)CN(C(=O)c1ccc(Cl)c(Cl)c1)C2|23|355.3090000000001|4.187400000000004|23.55|2|0|0.6111111111111112|4|3|1|23|4|0.8087124904863142|0.2505447381193|3.61888525941645|-1.402298265404848|1|0|False|1|1
51188|(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone|CN1CC2CC(C1)CN(C(=O)c1ccccc1)C2|18|244.338|1.7103|23.55|2|0|0.5333333333333333|1|3|1|18|4|0.7506088213284565|0.1788617962357065|3.501713042612045|-0.7114133541415276|1|0|False|1|1
51190|(4-methoxyphenyl)-(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone|COc1ccc(C(=O)N2CC3CC(CN(C)C3)C2)cc1|20|274.3639999999999|1.7189|32.78|3|0|0.5625|2|3|1|20|4|0.8229907099042059|0.2626619802343414|3.514728500768964|-0.672332042734075|1|0|False|1|1
51195|1,2,6,7,9-pentachlorodibenzofuran|Clc1cc(Cl)c2c(oc3ccc(Cl)c(Cl)c32)c1Cl|18|340.4200000000001|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.660876650481711|-0.2036233301542277|0|0|False|1|1
51199|2-imidazol-1-yl-1-naphthalen-2-ylethanone;hydrochloride|O=C(Cn1ccnc1)c1ccc2ccccc2c1|18|236.274|2.919200000000001|34.89|3|0|0.0666666666666666|3|3|3|18|0|0.6552356872207629|0.4360354454149655|1.9483768193155715|-1.2071912079893614|1|0|False|1|1
51200|2-imidazol-1-yl-1-naphthalen-2-ylethanone|O=C(Cn1ccnc1)c1ccc2ccccc2c1|18|236.274|2.919200000000001|34.89|3|0|0.0666666666666666|3|3|3|18|0|0.6552356872207629|0.4360354454149655|1.9483768193155715|-1.2071912079893614|1|0|False|1|1
51201|2-[2-(2-cyclohexylphenoxy)ethyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|c1ccc(C2CCCCC2)c(OCCC2=NCC[NH2+]2)c1|20|273.3999999999999|2.4787|38.2|2|1|0.5882352941176471|5|3|1|20|0|0.879129680407068|0.3130693806578106|3.214083487699129|-0.24941027124311|1|0|False|1|1
51202|2-[2-(2-cyclohexylphenoxy)ethyl]-4,5-dihydro-1H-imidazole|c1ccc(C2CCCCC2)c(OCCC2=NCCN2)c1|20|272.3919999999999|3.504900000000001|33.62|3|1|0.5882352941176471|5|3|1|20|0|0.8896692022922538|0.3741079867216481|2.4416296415452834|-0.26959378782971|1|0|False|1|1
51203|2-[2-(2-cyclohexylphenoxy)ethyl]-5-methyl-4,5-dihydro-1H-imidazol-1-ium;chloride|CC1CN=C(CCOc2ccccc2C2CCCCC2)[NH2+]1|21|287.427|2.8672000000000004|38.2|2|1|0.6111111111111112|5|3|1|21|2|0.8882559348245418|0.3191065773622331|3.6192300660413546|-0.170518898223619|1|0|False|1|1
51204|2-[2-(2-cyclohexylphenoxy)ethyl]-5-methyl-4,5-dihydro-1H-imidazole|CC1CN=C(CCOc2ccccc2C2CCCCC2)N1|21|286.419|3.8934000000000015|33.62|3|1|0.6111111111111112|5|3|1|21|2|0.8905169858628927|0.3803883814292784|3.015414929564928|-0.0568891802877618|1|0|False|1|1
51205|2-[2-(4-cyclohexylphenoxy)ethyl]-5-methyl-4,5-dihydro-1H-imidazol-1-ium;chloride|CC1CN=C(CCOc2ccc(C3CCCCC3)cc2)[NH2+]1|21|287.427|2.8672000000000004|38.2|2|1|0.6111111111111112|5|3|1|21|2|0.8882559348245417|0.3191065773622331|3.55588167894458|-0.2052794824681619|1|0|False|1|1
51206|2-[2-(4-cyclohexylphenoxy)ethyl]-5-methyl-4,5-dihydro-1H-imidazole|CC1CN=C(CCOc2ccc(C3CCCCC3)cc2)N1|21|286.4189999999999|3.8934000000000015|33.62|3|1|0.6111111111111112|5|3|1|21|2|0.8905169858628929|0.3803883814292784|2.9520665424681525|-0.0916497645323047|1|0|False|1|1
51208|1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone|CC(=O)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2|28|400.51900000000006|3.3866000000000023|43.78|5|1|0.4090909090909091|4|4|2|28|2|0.7973717052286929|0.7492130501758564|3.0020811925050985|-0.7237168343300356|1|0|False|1|1
51210|9-fluoro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-ol|CN1CCN(C2Cc3ccc(F)cc3Sc3ccc(O)cc32)CC1|24|344.4550000000001|3.5271000000000017|26.71|4|1|0.3684210526315789|1|4|2|24|2|0.8561656004921382|0.4997207208311311|2.9753699886217504|-0.2942695966587459|1|0|True|1|1
51211|3H-benzimidazol-1-ium-1-yl-(4-chlorophenyl)methanol;chloride|OC(c1ccc(Cl)cc1)[n+]1c[nH]c2ccccc21|18|259.71600000000007|2.648|39.9|1|2|0.0714285714285714|2|3|3|18|2|0.6826931878659449|0.3512724070507204|3.2043602128876048|-0.1439248070869888|1|0|False|1|1
51212|3H-benzimidazol-1-ium-1-yl-(4-chlorophenyl)methanol|OC(c1ccc(Cl)cc1)[n+]1c[nH]c2ccccc21|18|259.71600000000007|2.648|39.9|1|2|0.0714285714285714|2|3|3|18|2|0.6826931878659449|0.3512724070507204|3.2043602128876048|-0.1439248070869888|1|0|False|1|1
51215|N-hydroxy-N-(7-iodo-9H-fluoren-2-yl)acetamide|CC(=O)N(O)c1ccc2c(c1)Cc1cc(I)ccc1-2|19|365.17|3.6045000000000016|40.540000000000006|2|1|0.1333333333333333|1|3|2|19|0|0.4067552731675988|0.3965443443508641|2.6989908883721228|-0.4910955400269842|1|0|False|1|1
51217|4-[[2-(5-ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)acetyl]amino]benzoic acid|CCC1(c2ccccc2)C(=O)N(C)C(=O)N(CC(=O)Nc2ccc(C(=O)O)cc2)C1=O|31|423.42500000000007|2.0919|124.09|5|2|0.2272727272727272|6|3|2|31|2|0.6858949683598201|0.7987774921747024|2.812537453254788|-0.893156680101829|1|0|False|1|1
51218|2-[[2-(5-ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)acetyl]amino]benzoic acid|CCC1(c2ccccc2)C(=O)N(C)C(=O)N(CC(=O)Nc2ccccc2C(=O)O)C1=O|31|423.42500000000007|2.0919|124.09|5|2|0.2272727272727272|6|3|2|31|2|0.6858949683598201|0.7987774921747024|2.846419806195964|-0.8351378832079838|1|0|False|1|1
51219|2-[[2-[3-[2-(2-carboxyanilino)-2-oxoethyl]-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetyl]amino]benzoic acid|CCC1(CC)C(=O)N(CC(=O)Nc2ccccc2C(=O)O)C(=O)N(CC(=O)Nc2ccccc2C(=O)O)C1=O|39|538.5130000000004|2.2574|190.49|7|4|0.2692307692307692|10|3|2|39|0|0.3286276136669859|0.2937920152006594|2.5894456482840287|-0.6230087111087591|0|0|False|1|1
51220|3-(4-chlorophenyl)-5,5-dimethylimidazolidine-2,4-dione|CC1(C)NC(=O)N(c2ccc(Cl)cc2)C1=O|16|238.674|2.1747999999999994|49.41|2|1|0.2727272727272727|1|2|1|16|0|0.7627038184844211|0.2560142988890072|2.0908443608581706|-1.2232477106307376|1|0|False|1|1
51222|2-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]acetic acid|O=C(O)Cc1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1|23|330.7460000000001|3.9589000000000016|55.12|3|1|0.0588235294117647|4|3|3|23|0|0.7874580221740555|0.6833028774550686|2.092515867648391|-1.5100537761463044|1|0|False|1|1
51225|(4-chlorophenyl)-(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone|CN1CC2CC(C1)CN(C(=O)c1ccc(Cl)cc1)C2|19|278.7830000000001|2.3637000000000006|23.55|2|0|0.5333333333333333|1|3|1|19|4|0.787365233014426|0.187423854902557|3.5558154950558887|-0.9843589458024998|1|0|False|1|1
51228|N-(3,4-dichlorophenyl)-N-[2-(dimethylamino)cyclopentyl]propanamide|CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCCC1N(C)C|21|329.27100000000013|4.2191000000000045|23.550000000000004|2|0|0.5625|4|2|1|21|4|0.8256683925739744|0.244365796719715|3.195971835469111|-0.9467373936821382|1|0|False|1|1
51230|9,10-dimethyl-1,2,3,4-tetrahydroacridin-10-ium|Cc1c2c([n+](C)c3ccccc13)CCCC2|16|212.316|2.8515200000000016|3.88|0|0|0.4|0|3|2|16|0|0.5911924943984092|0.2290382075743102|2.752712354946995|0.1991409511586375|1|0|True|1|1
51231|2-cyclohexyl-1-(2-methylquinolin-4-yl)-3-(1,3,4-thiadiazol-2-yl)guanidine|Cc1cc(NC(=NC2CCCCC2)Nc2nncs2)c2ccccc2n1|26|366.494|4.607420000000003|75.09|5|2|0.3684210526315789|3|4|3|26|0|0.5229715106375117|0.852750391091851|2.7424710479052195|-1.5061008802329694|1|0|False|1|1
51232|2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|Cc1cc(NC(=NC(C)(C)C)Nc2nccs2)c2ccccc2n1|24|339.4680000000001|4.678220000000003|62.2|4|2|0.2777777777777778|2|3|3|24|0|0.5255852228281567|0.7300085209207595|2.6029176456189766|-1.5515925046789465|1|0|False|1|1
51233|2-tert-butyl-1-(2-methylquinolin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)guanidine|Cc1csc(NC(=NC(C)(C)C)Nc2cc(C)nc3ccccc23)n1|25|353.49500000000006|4.986640000000004|62.2|4|2|0.3157894736842105|2|3|3|25|0|0.5033233974369623|0.7397034197262937|2.5926773900227964|-1.6144229678700686|1|0|False|1|1
51234|2-butyl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|CCCCN=C(Nc1nccs1)Nc1cc(C)nc2ccccc12|24|339.4680000000001|4.679820000000004|62.2|4|2|0.2777777777777778|5|3|3|24|0|0.402384041790042|0.851813253677485|2.493413243550457|-1.4154477987018084|1|0|False|1|1
51235|2-(2-methylpropyl)-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|Cc1cc(NC(=NCC(C)C)Nc2nccs2)c2ccccc2n1|24|339.4680000000001|4.535720000000003|62.2|4|2|0.2777777777777778|4|3|3|24|0|0.5411406165367644|0.831120798047119|2.612515078237509|-1.4636975684322586|1|0|False|1|1
51236|2-butan-2-yl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|CCC(C)N=C(Nc1nccs1)Nc1cc(C)nc2ccccc12|24|339.4680000000001|4.678220000000003|62.2|4|2|0.2777777777777778|4|3|3|24|2|0.5350863956556667|0.83118180265436|3.115505105678608|-1.549487728719288|1|0|False|1|1
51237|2-(2,2-dimethylpropyl)-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|Cc1cc(NC(=NCC(C)(C)C)Nc2nccs2)c2ccccc2n1|25|353.4950000000001|4.925820000000003|62.2|4|2|0.3157894736842105|3|3|3|25|0|0.5177836907231887|0.7989616625739956|2.7166466857974445|-1.4105314208768285|1|0|False|1|1
51239|2-cyclopropyl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|Cc1cc(NC(=NC2CC2)Nc2nccs2)c2ccccc2n1|23|323.42500000000007|4.042120000000002|62.2|4|2|0.2352941176470588|3|4|3|23|0|0.5638591736926103|0.7753554834987866|2.6178474652815265|-1.4397241149667697|1|0|False|1|1
51240|2-cyclopentyl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|Cc1cc(NC(=NC2CCCC2)Nc2nccs2)c2ccccc2n1|25|351.47900000000004|4.822320000000003|62.2|4|2|0.3157894736842105|3|4|3|25|0|0.524333868144229|0.7975014708579897|2.631420051145458|-1.352882302611648|1|0|False|1|1
51241|2-(1-methylcyclopentyl)-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|Cc1cc(NC(=NC2(C)CCCC2)Nc2nccs2)c2ccccc2n1|26|365.506|5.212420000000004|62.2|4|2|0.35|3|4|3|26|0|0.4937745297885359|0.8073557226413763|2.914236372054754|-1.1423254996908383|0|0|False|1|1
51242|1-tert-butyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine|Cc1cc(NC(=NC2NC=CS2)NC(C)(C)C)c2ccccc2n1|24|341.4840000000001|3.790420000000003|61.34|4|3|0.3333333333333333|2|3|2|24|2|0.5729416748234043|0.6001837270495726|3.677105105678608|-0.8543631395136962|1|0|False|1|1
51243|tert-butyl-[[(2-ethoxyquinolin-4-yl)amino]-(1,3-thiazol-2-ylazaniumyl)methylidene]azanium;dinitrate|CCOc1cc(NC(=[NH+]C(C)(C)C)[NH2+]c2nccs2)c2ccccc2n1|26|371.5100000000001|1.6321|77.61999999999999|4|3|0.3157894736842105|4|3|3|26|0|0.4812115753971833|0.7705651510450258|3.7151207576549288|-1.1161253110942193|1|0|False|1|1
51244|2-tert-butyl-1-(2-ethoxyquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|CCOc1cc(NC(=NC(C)(C)C)Nc2nccs2)c2ccccc2n1|26|369.4940000000001|4.768500000000003|71.43|5|2|0.3157894736842105|4|3|3|26|0|0.511965887834661|0.8994946468144682|2.712603086137257|-1.5456790479351814|1|0|False|1|1
51245|2-tert-butyl-1-(2-propylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|CCCc1cc(NC(=NC(C)(C)C)Nc2nccs2)c2ccccc2n1|26|367.5220000000001|5.322300000000005|62.2|4|2|0.35|4|3|3|26|0|0.4836409540283285|0.8524269941708444|2.696928865763038|-1.3648750282619504|0|0|False|1|1
51246|2-tert-butyl-1-[2-(2-methylpropyl)quinolin-4-yl]-3-(1,3-thiazol-2-yl)guanidine|CC(C)Cc1cc(NC(=NC(C)(C)C)Nc2nccs2)c2ccccc2n1|27|381.549|5.568300000000005|62.2|4|2|0.3809523809523809|4|3|3|27|0|0.4580998834946843|0.8618234926970381|2.746765840380532|-1.2893919575591557|0|0|False|1|1
51247|1-(2-methylbutan-2-yl)-2-(2-methylquinolin-4-yl)-1-(1,3-thiazol-2-yl)guanidine|CCC(C)(C)N(C(N)=Nc1cc(C)nc2ccccc12)c1nccs1|25|353.49500000000006|4.641120000000004|67.4|4|1|0.3157894736842105|4|3|3|25|0|0.5478581324527261|0.840421958382773|3.014981126286533|-1.1662804635260082|1|0|False|1|1
51248|2-ethyl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|CCN=C(Nc1nccs1)Nc1cc(C)nc2ccccc12|22|311.41400000000004|3.8996200000000014|62.2|4|2|0.1875|3|3|3|22|0|0.5686581132023198|0.7655235607276375|2.530458453340604|-1.7639532955574415|1|0|False|1|1
51252|4-[6-(10-methyl-9H-acridin-9-yl)cyclohexen-1-yl]morpholine|CN1c2ccccc2C(C2CCCC=C2N2CCOCC2)c2ccccc21|27|360.5010000000001|4.916000000000005|15.71|3|0|0.4166666666666667|2|5|2|27|2|0.7562318350053697|0.3513434223907039|3.1031792250650714|-0.2408202734387777|1|0|False|1|1
51253|10-methyl-9-(2-piperidin-1-ylcyclohex-2-en-1-yl)-9H-acridine|CN1c2ccccc2C(C2CCCC=C2N2CCCCC2)c2ccccc21|27|358.52900000000005|6.069700000000006|6.48|2|0|0.44|2|5|2|27|2|0.6426888173283313|0.2026940608647342|3.047401725065072|-0.0653196010112222|0|0|False|1|1
51263|N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide|CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1|30|416.5260000000002|1.3838999999999997|85.49000000000001|8|0|0.6190476190476191|9|3|2|30|0|0.6140453744926112|0.4383982763781754|2.9728470644123988|-0.9222239425033936|1|0|False|1|1
51285|11-methyl-11H-benzo[a]fluorene|CC1c2ccccc2-c2ccc3ccccc3c21|18|230.31|4.972000000000004|0.0|0|0|0.1111111111111111|0|4|3|18|2|0.5110781979796555|0.2582620956804393|2.369145492557136|0.0506947012248777|1|0|False|1|1
51292|2,2,2-trifluoro-N-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N(C)C(=O)C(F)(F)F)CC2|33|467.4400000000002|3.7562000000000015|74.30000000000001|6|0|0.391304347826087|5|3|2|33|2|0.6669776176054039|0.6852154806076457|3.2988694404315675|0.4055986278407425|1|0|False|1|1
51295|2-(2,6-dimethylpyrimidin-4-yl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOc1cc(C)nc(C)n1|16|224.328|0.3969400000000003|39.45|3|1|0.6666666666666666|6|1|1|16|0|0.7599302297385763|0.3558701549159775|3.7955306431804994|-1.1936908193896187|1|0|False|1|1
51296|2-(2,6-dimethylpyrimidin-4-yl)oxy-N,N-diethylethanamine|CCN(CC)CCOc1cc(C)nc(C)n1|16|223.32|1.81404|38.25|4|0|0.6666666666666666|6|1|1|16|0|0.7369904552141154|0.3539097973842698|2.2723687550686105|-1.981775490125244|1|0|False|1|1
51297|N'-(4-bromophenyl)benzohydrazide|O=C(NNc1ccc(Br)cc1)c1ccccc1|17|291.148|3.2060000000000013|41.13|2|2|0.0|3|2|2|17|0|0.8525804116312298|0.4331256032506785|1.5787466446349043|-1.5969840597398233|1|0|False|1|1
51300|(3-bromophenyl)methyl-trimethylazanium;bromide|C[N+](C)(C)Cc1cccc(Br)c1|12|229.141|2.6553000000000013|0.0|0|0|0.4|2|1|1|12|0|0.6837097827355149|0.1842926085521556|2.3458978114078377|-0.2938735096729916|1|0|False|1|1
51301|(3-bromophenyl)methyl-trimethylazanium|C[N+](C)(C)Cc1cccc(Br)c1|12|229.141|2.6553000000000013|0.0|0|0|0.4|2|1|1|12|0|0.6837097827355149|0.1842926085521556|2.3458978114078377|-0.2938735096729916|1|0|False|1|1
51305|3-azapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),5,7,9,11,13,15,17-octaene|c1ccc2c(c1)-c1cc3ccccc3cc1C1NC21|19|243.309|4.205800000000003|21.94|1|1|0.1111111111111111|0|5|3|19|4|0.5869679063753442|0.266171906358052|2.9405569156464804|0.0489887072301789|1|0|False|1|1
51306|19-methyl-3-azapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),5,7,9,11,13,15,17-octaene|Cc1c2c(cc3ccccc13)-c1ccccc1C1NC21|20|257.336|4.514220000000004|21.94|1|1|0.1578947368421052|0|5|3|20|4|0.5877598926839472|0.2703291696084094|3.10169881040093|0.10530317056649|1|0|False|1|1
51318|1,2,3,4-tetrahydrochrysen-5-ylmethanol|OCc1cc2ccccc2c2ccc3c(c12)CCCC3|20|262.352|4.364100000000003|20.23|1|1|0.2631578947368421|1|4|3|20|0|0.6458109848972104|0.2785514758955246|2.207461297347109|0.360848047545855|1|0|False|1|1
51321|3,4-dihydrochrysene|C1=Cc2ccc3c(ccc4ccccc43)c2CC1|18|230.31|4.952400000000004|0.0|0|0|0.1111111111111111|0|4|3|18|0|0.479103821446582|0.2582648860801634|2.21772568240217|0.6632120853148665|1|0|False|1|1
51322|N-[[10-[(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;dihydrochloride|C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12|30|398.4740000000002|1.7583999999999995|97.56|8|4|0.1818181818181818|4|5|3|30|0|0.3058290518660375|0.4523924767033749|3.0919478788920376|-0.4142930859863299|1|0|False|1|1
51323|N-[[10-[(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine|C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12|30|398.4740000000002|1.7583999999999995|97.56|8|4|0.1818181818181818|4|5|3|30|0|0.3058290518660375|0.4523924767033749|3.0919478788920376|-0.4142930859863299|1|0|False|1|1
51324|1,1,4,4-tetramethyl-6-[1-(4-methylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene|CC(=Cc1ccc(C)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C|24|318.50400000000013|6.904520000000006|0.0|0|0|0.4166666666666667|2|3|2|24|0|0.5279556417788801|0.2860948420498514|2.3967474893047047|0.1745891805106083|0|0|False|1|1
51329|1,2,3,4-tetrachloro-5-ethenylbenzene|C=Cc1cc(Cl)c(Cl)c(Cl)c1Cl|12|241.932|4.943200000000001|0.0|0|0|0.0|1|1|1|12|0|0.4826063887138135|0.175320627190461|2.726657690440096|-0.0688170090783666|1|0|False|1|1
51334|3-(ethylamino)benzo[f]chromen-1-one|CCNc1cc(=O)c2c(ccc3ccccc32)o1|18|239.274|3.378000000000001|42.24|3|1|0.1333333333333333|2|3|3|18|0|0.6969591612770003|0.5087785507936242|2.473888798772979|0.07419040378055|1|0|False|1|1
51335|3-(propan-2-ylamino)benzo[f]chromen-1-one|CC(C)Nc1cc(=O)c2c(ccc3ccccc32)o1|19|253.301|3.7665000000000015|42.24|3|1|0.1875|2|3|3|19|0|0.7068367994902861|0.5173550345153539|2.467997661473236|0.0054825263677052|1|0|False|1|1
51340|2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutan-1-ol|CCC(C)(CO)Oc1ccc(Cc2ccc(Cl)cc2)cc1|21|304.81699999999995|4.470600000000004|29.46|2|1|0.3333333333333333|6|2|2|21|2|0.8528983171847857|0.4368507666309533|2.5572718543241493|-0.3028984587864714|1|0|False|1|1
51341|2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoic acid|CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)O|22|318.8|4.562900000000004|46.53|2|1|0.2777777777777778|6|2|2|22|2|0.8487268790024789|0.497484371106058|2.4482120523179685|-0.1995218756131273|1|0|False|1|1
51343|2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate;pyridin-3-ylmethylazanium|CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)[O-]|22|317.79200000000003|3.228200000000003|49.36|3|0|0.2777777777777778|6|2|2|22|2|0.8215718190397908|0.5163406423479614|2.7850957849787505|-0.3575859265109908|1|0|False|1|1
51354|but-2-enedioic acid;17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene|CN1CCN2c3ccccc3Cn3cccc3C2C1|19|253.349|2.3429|11.41|3|0|0.375|0|4|2|19|2|0.7137608390312216|0.2582924653465533|2.94425750894937|-1.0147014489162576|1|0|False|1|1
51355|17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene|CN1CCN2c3ccccc3Cn3cccc3C2C1|19|253.349|2.3429|11.41|3|0|0.375|0|4|2|19|2|0.7137608390312216|0.2582924653465533|2.94425750894937|-1.0147014489162576|1|0|False|1|1
51356|5-acetyloxy-1-benzofuran-4-carboxylic acid|CC(=O)Oc1ccc2occc2c1C(=O)O|16|220.18|2.0563|76.74|4|1|0.0909090909090909|2|2|2|16|0|0.6186872972297247|0.5788812821617526|2.267818405418262|0.7762699763042439|1|0|False|1|1
51357|5-acetyloxy-2-methyl-1-benzofuran-4-carboxylic acid|CC(=O)Oc1ccc2oc(C)cc2c1C(=O)O|17|234.207|2.36472|76.74|4|1|0.1666666666666666|2|2|2|17|0|0.6371471339917805|0.5899234705426722|2.257836481506109|0.5628579934079059|1|0|False|1|1
51358|5-acetyloxy-2-methyl-1-benzofuran-6-carboxylic acid|CC(=O)Oc1cc2cc(C)oc2cc1C(=O)O|17|234.207|2.36472|76.74|4|1|0.1666666666666666|2|2|2|17|0|0.6371471339917805|0.5899234705426722|2.3337826353522626|0.7009219701225411|1|0|False|1|1
51359|5-acetyloxy-2,3-dimethyl-1-benzofuran-6-carboxylic acid|CC(=O)Oc1cc2c(C)c(C)oc2cc1C(=O)O|18|248.234|2.673140000000001|76.74|4|1|0.2307692307692307|2|2|2|18|0|0.6526670661610325|0.60089806917449|2.2980923490688383|0.2903671976583222|1|0|False|1|1
51360|7-acetyloxy-4-methoxy-2,3-dimethyl-1-benzofuran-6-carboxylic acid|COc1cc(C(=O)O)c(OC(C)=O)c2oc(C)c(C)c12|20|278.26|2.6817400000000013|85.97000000000001|5|1|0.2857142857142857|3|2|2|20|0|0.6858253055902894|0.6915894842458926|2.494453676378376|0.574243086408455|1|0|False|1|1
51361|4-acetyloxy-2-methyl-1-benzofuran-3-carboxylic acid|CC(=O)Oc1cccc2oc(C)c(C(=O)O)c12|17|234.207|2.36472|76.74|4|1|0.1666666666666666|2|2|2|17|0|0.6371471339917805|0.5899234705426722|2.3046665818405554|0.2291568740637764|1|0|False|1|1
51364|bis[2-[2,1,3-benzothiadiazol-4-yl(methyl)amino]ethylsulfanyl]methanethione|CN(CCSC(=S)SCCN(C)c1cccc2nsnc12)c1cccc2nsnc12|30|492.74600000000015|5.019900000000003|58.040000000000006|11|0|0.3157894736842105|8|4|4|30|0|0.3155272694714491|0.3605815890464488|3.525699496929172|-1.087730734754797|0|1|False|1|1
51365|1,3,6,9-tetramethylphenanthrene|Cc1ccc2c(C)cc3c(C)cc(C)cc3c2c1|18|234.342|5.226680000000004|0.0|0|0|0.2222222222222222|0|3|3|18|0|0.4673147828071939|0.2592958866209459|1.9105763490688383|-0.1047084647310388|0|0|False|1|1
51366|N-[4-[4-[acetyl(hydroxy)amino]phenyl]phenyl]acetamide|CC(=O)Nc1ccc(-c2ccc(N(O)C(C)=O)cc2)cc1|21|284.315|3.054100000000001|69.64000000000001|3|2|0.125|3|2|2|21|0|0.6719724007011443|0.5882599401384484|1.9932985275939727|-0.7161004044343239|1|0|False|1|1
51367|N-[4-[4-(hydroxyamino)phenyl]phenyl]acetamide|CC(=O)Nc1ccc(-c2ccc(NO)cc2)cc1|18|242.278|3.113100000000001|61.36|3|3|0.0714285714285714|3|2|2|18|0|0.7245774849489361|0.5010590924285667|1.7234090911502875|-0.3401194291492109|1|0|False|1|1
51368|N-[4-chloro-2-[(2-chloro-4-nitrophenyl)diazenyl]-5-(2-hydroxypropylamino)phenyl]acetamide|CC(=O)Nc1cc(NCC(C)O)c(Cl)cc1N=Nc1ccc([N+](=O)[O-])cc1Cl|28|426.2600000000001|5.068100000000003|129.22|7|3|0.2352941176470588|7|2|2|28|2|0.3234798881524002|0.6018712711015944|3.2237565669990254|-1.175131953098061|0|0|True|1|1
51372|(4S,6R,7S,8R)-2-methyl-5-oxapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol|Cc1c2c(cc3c1ccc1ccccc13)C(O)C(O)C1OC21|22|292.334|3.1492200000000024|52.99|3|2|0.2631578947368421|0|5|3|22|8|0.4941691551560917|0.5152624138137218|3.6801565500036624|1.4365495381978546|1|0|False|1|1
51383|N-hydroxy-N-(4-phenoxyphenyl)acetamide|CC(=O)N(O)c1ccc(Oc2ccccc2)cc1|18|243.262|3.221000000000002|49.77000000000001|3|1|0.0714285714285714|3|2|2|18|0|0.664763782197782|0.523036537618184|1.9257041137747208|-0.3730622468033222|1|0|False|1|1
51384|5,6-dimethylbenzo[c]acridin-7-amine|Cc1c(C)c2c(N)c3ccccc3nc2c2ccccc12|21|272.35100000000006|4.740240000000003|38.91|2|1|0.1052631578947368|0|4|4|21|0|0.3707144776263095|0.3343631735702534|2.1500236204321688|-0.2694211932307238|1|0|True|1|1
51388|(10S,11S)-7-(hydroxymethyl)-12-methyl-10,11-dihydrobenzo[a]anthracene-10,11-diol|Cc1c2c(c(CO)c3ccc4ccccc4c13)C=CC(O)C2O|23|306.361|3.2148200000000027|60.69|3|3|0.2|1|4|3|23|4|0.6050139445704511|0.5083182333110464|3.564380800218811|1.3626265139733822|1|0|False|1|1
51393|2-dodecylisoquinolin-2-ium;chloride|CCCCCCCCCCCC[n+]1ccc2ccccc2c1|22|298.494|6.048200000000007|3.88|0|0|0.5714285714285714|11|2|2|22|0|0.3511065292456069|0.2466259111450952|2.210640990322851|0.0420194161135727|0|0|False|1|1
51394|N-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]-N',N'-dimethylpropane-1,3-diamine|CN(C)CCCNc1cc(Cl)ccc1Sc1ccc(Cl)cc1|22|355.33400000000006|5.508200000000004|15.27|3|1|0.2941176470588235|7|2|2|22|0|0.6596409854018899|0.4859180375359955|2.118200528402637|-1.6517064139960866|0|0|False|1|1
51395|1-phenyl-3-(1,2,5-thiadiazol-3-yl)urea|O=C(Nc1ccccc1)Nc1cnsn1|15|220.257|2.1821|66.91|4|2|0.0|2|2|2|15|0|0.8147072804698393|0.5829114845274331|2.2923817202025187|-1.9746445015269336|1|0|False|1|1
51400|acridin-9-yl-[4-(7-amino-7-oxoheptyl)phenyl]azanium;methanesulfonate|NC(=O)CCCCCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|30|398.5300000000001|4.892900000000004|72.59|2|2|0.2307692307692307|9|4|4|30|0|0.2392288904279909|0.4902026704879204|2.8640130187521766|-0.1653262162680899|1|0|True|1|1
51401|7-[4-(acridin-9-ylamino)phenyl]heptanamide|NC(=O)CCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|30|397.5220000000001|6.109900000000005|68.01|3|2|0.2307692307692307|9|4|4|30|0|0.2643901326246485|0.5955363587780449|2.0418158159549726|-0.4255214331616567|0|0|True|1|1
51402|acridin-9-yl-[4-(heptylsulfonylamino)-2-methoxyphenyl]azanium;methanesulfonate|CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1|34|478.63800000000026|5.635300000000004|84.9|4|2|0.2962962962962963|11|4|4|34|0|0.1660643328590914|0.6221600390296399|2.9862297580431107|-0.7108185287040086|0|1|True|1|1
51403|N-[4-(acridin-9-ylamino)-3-methoxyphenyl]heptane-1-sulfonamide|CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1|34|477.6300000000002|6.852300000000007|80.32000000000001|5|2|0.2962962962962963|11|4|4|34|0|0.1823086036280498|0.6412057924546317|2.2935801505077897|-0.9594479662612734|0|1|True|1|1
51404|acridin-9-yl-[2-methoxy-4-(octylsulfonylamino)phenyl]azanium;methanesulfonate|CCCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1|35|492.66500000000025|6.025400000000005|84.9|4|2|0.3214285714285714|12|4|4|35|0|0.1437352907512455|0.6188970756606201|2.993833788608063|-0.6905094278838941|0|1|True|1|1
51405|N-[4-(acridin-9-ylamino)-3-methoxyphenyl]octane-1-sulfonamide|CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1|35|491.6570000000002|7.242400000000007|80.32000000000001|5|2|0.3214285714285714|12|4|4|35|0|0.1612067487444478|0.6352873384420276|2.321757931791611|-0.9320351672252368|0|1|True|1|1
51407|N-[9-[4-(butylsulfonylamino)-2-methoxyanilino]acridin-10-ium-3-yl]acetamide;dichloride|CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)c(OC)c1|35|493.60900000000026|5.0595000000000026|110.67|5|3|0.2307692307692307|9|4|4|35|0|0.282366926663277|0.6464240227517083|3.137114062789328|-1.1375646360162948|0|1|True|1|1
51408|N-[9-[4-(butylsulfonylamino)-2-methoxyanilino]acridin-3-yl]acetamide|CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1|35|492.6010000000003|5.640400000000004|109.42|6|3|0.2307692307692307|9|4|4|35|0|0.2609262742924779|0.6054438055887087|2.401770006845272|-1.3431752928572371|0|1|True|1|1
51409|(2-acetamidoacridin-9-yl)-[4-(hexylsulfonylamino)-2-methoxyphenyl]azanium;chloride|CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccc(NC(C)=O)cc23)c(OC)c1|37|521.6630000000002|5.203600000000003|114.0|5|3|0.2857142857142857|11|4|4|37|0|0.1425373014286607|0.5531957908789187|3.0880149665977186|-0.9529850259969546|0|1|True|1|1
51410|N-[9-[4-(hexylsulfonylamino)-2-methoxyanilino]acridin-2-yl]acetamide|CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(NC(C)=O)cc23)c(OC)c1|37|520.6550000000003|6.420600000000006|109.42|6|3|0.2857142857142857|11|4|4|37|0|0.1554877177986337|0.5200676546264288|2.442616724839477|-1.1964190104378736|0|1|True|1|1
51411|(3-acetamidoacridin-9-yl)-[4-(heptylsulfonylamino)-2-methoxyphenyl]azanium;chloride|CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1|38|535.6900000000003|5.593700000000004|114.0|5|3|0.3103448275862069|12|4|4|38|0|0.1242400347040973|0.5479154216589199|3.106596223297079|-0.9103816210261928|0|1|True|1|1
51412|N-[9-[4-(heptylsulfonylamino)-2-methoxyanilino]acridin-3-yl]acetamide|CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1|38|534.6820000000002|6.810700000000006|109.42|6|3|0.3103448275862069|12|4|4|38|0|0.136039248446033|0.513527270412789|2.478080838681695|-1.1328395388405872|0|1|True|1|1
51413|[4-(butylsulfonylamino)-2-methoxyphenyl]-(4-methoxyacridin-9-yl)azanium;chloride|CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(OC)cccc23)c(OC)c1|33|466.58300000000025|4.473600000000003|94.13|5|2|0.24|9|4|4|33|0|0.2803062254190619|0.7355291459035987|3.0570367900789703|-0.9573323098306696|1|1|True|1|1
51414|N-[3-methoxy-4-[(4-methoxyacridin-9-yl)amino]phenyl]butane-1-sulfonamide|CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(OC)cccc23)c(OC)c1|33|465.5750000000003|5.690600000000005|89.55000000000001|6|2|0.24|9|4|4|33|0|0.3087197940030355|0.6913869595431399|2.342899310537236|-1.2410636730521554|0|1|True|1|1
51415|benzo[b][1,8]naphthyridin-5-yl-[4-(butylsulfonylamino)-2-methoxyphenyl]azanium;chloride|CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1|31|437.5450000000002|3.860000000000002|97.79|5|2|0.217391304347826|8|4|4|31|0|0.3222023524729552|0.8135108878374978|3.137672761510781|-1.116297033863968|1|0|False|1|1
51416|N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]butane-1-sulfonamide|CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1|31|436.5370000000002|5.077000000000004|93.21|6|2|0.217391304347826|8|4|4|31|0|0.3743737071032949|0.7671451960866372|2.3929892697216726|-1.4158791247426457|0|1|False|1|1
51417|benzo[b][1,8]naphthyridin-5-yl-[4-(hexylsulfonylamino)-2-methoxyphenyl]azanium;chloride|CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1|33|465.59900000000016|4.640200000000003|97.79|5|2|0.28|10|4|4|33|0|0.2019780418711741|0.6526215815956615|3.128994243778686|-0.928544705324909|1|1|False|1|1
51418|N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]hexane-1-sulfonamide|CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1|33|464.5910000000002|5.857200000000005|93.21|6|2|0.28|10|4|4|33|0|0.225607334473711|0.613593599439157|2.431343393576258|-1.2099703058473037|0|1|False|1|1
51419|benzo[b][1,8]naphthyridin-5-yl-[4-(heptylsulfonylamino)-2-methoxyphenyl]azanium;chloride|CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1|34|479.62600000000026|5.030300000000004|97.79|5|2|0.3076923076923077|11|4|4|34|0|0.1786016134299656|0.6339862401512931|3.130313117540757|-0.901234566933|0|1|False|1|1
51420|N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]heptane-1-sulfonamide|CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1|34|478.6180000000002|6.247300000000005|93.21|6|2|0.3076923076923077|11|4|4|34|0|0.195540398912896|0.5948802976356076|2.4540189260179925|-1.1743829439106184|0|1|False|1|1
51421|[4-(butylsulfonylamino)-2-methoxyphenyl]-(3-nitroacridin-9-yl)azanium;chloride|CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1|34|481.55400000000026|4.373200000000002|128.04|6|2|0.2083333333333333|9|4|4|34|0|0.1580704106722245|0.6392875830747092|3.152476765499939|-1.2195854740164798|1|1|True|1|1
51423|[4-(hexylsulfonylamino)-2-methoxyphenyl]-(2-nitroacridin-9-yl)azanium;chloride|CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccc([N+](=O)[O-])cc23)c(OC)c1|36|509.6080000000002|5.153400000000004|128.04|6|2|0.2692307692307692|11|4|4|36|0|0.0945585137296442|0.5529847492999107|3.139383353807192|-1.060235013170592|0|1|True|1|1
51425|[4-(heptylsulfonylamino)-2-methoxyphenyl]-(3-nitroacridin-9-yl)azanium;chloride|CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1|37|523.6350000000003|5.543500000000004|128.04|6|2|0.2962962962962963|12|4|4|37|0|0.0824420229642711|0.5485525104804294|3.160549032531785|-1.013585766013495|0|1|True|1|1
51427|(1-carbamoylacridin-9-yl)-[4-(hexylsulfonylamino)-2-methoxyphenyl]azanium;chloride|CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cccc(C(N)=O)c23)c(OC)c1|36|507.63600000000025|4.344100000000003|127.99|5|3|0.2592592592592592|11|4|4|36|0|0.1580058237086784|0.5357048789740116|3.1343919510922618|-0.7749348384703276|0|1|True|1|1
51428|9-[4-(hexylsulfonylamino)-2-methoxyanilino]acridine-1-carboxamide|CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cccc(C(N)=O)c23)c(OC)c1|36|506.6280000000002|5.561100000000004|123.41|6|3|0.2592592592592592|11|4|4|36|0|0.1807017339542166|0.5065191159157346|2.5344964759791377|-1.0144583944045784|0|1|True|1|1
51429|(4-carbamoylacridin-9-yl)-[4-(heptylsulfonylamino)-2-methoxyphenyl]azanium;chloride|CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1|37|521.6630000000004|4.734200000000002|127.99|5|3|0.2857142857142857|12|4|4|37|0|0.1409980296284934|0.5320830617719949|3.144371450114201|-0.747758299529962|0|1|True|1|1
51430|9-[4-(heptylsulfonylamino)-2-methoxyanilino]acridine-4-carboxamide|CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1|37|520.6550000000003|5.9512000000000045|123.41|6|3|0.2857142857142857|12|4|4|37|0|0.1566139870666646|0.5022731827917577|2.5050483731911264|-1.0008160018626384|0|1|True|1|1
51431|2-[4-(3-oxo-1,2-dihydroinden-1-yl)phenyl]acetic acid|O=C(O)Cc1ccc(C2CC(=O)c3ccccc32)cc1|20|266.296|3.032000000000002|54.37|2|1|0.1764705882352941|3|3|2|20|2|0.928601415281223|0.4461838978133611|2.4335354655010804|0.32009121577135|1|0|False|1|1
51432|5-methyl-3-prop-2-enyl-3-pyridin-2-yloxolan-2-one|C=CCC1(c2ccccn2)CC(C)OC1=O|16|217.26799999999992|2.2309|39.19|3|0|0.3846153846153846|3|2|1|16|4|0.5754070362521979|0.2815029229493785|3.799300981883249|0.33314659756651|1|0|False|1|1
51433|5-methyl-3-propyl-3-pyridin-2-yloxolan-2-one|CCCC1(c2ccccn2)CC(C)OC1=O|16|219.284|2.4549000000000003|39.19|3|0|0.5384615384615384|3|2|1|16|4|0.732926802170372|0.2828889669498969|3.64642098188325|0.2146230179019475|1|0|False|1|1
51434|5-methyl-3-propan-2-yl-3-pyridin-2-yloxolan-2-one|CC1CC(c2ccccn2)(C(C)C)C(=O)O1|16|219.284|2.3108000000000004|39.19|3|0|0.5384615384615384|2|2|1|16|4|0.7164177054967603|0.2614495354832186|3.777166716148984|0.1258523765850413|1|0|False|1|1
51435|4-hydroxy-4-oxobutanoate;6-(4-piperidin-1-ium-1-ylphenyl)hexan-1-amine|NCCCCCCc1ccc([NH+]2CCCCC2)cc1|19|261.43299999999994|2.4485|30.46|1|2|0.6470588235294118|7|2|1|19|0|0.7257167641378853|0.2483651478067658|3.511727789678364|0.2871256828407842|1|0|True|1|1
51436|6-(4-piperidin-1-ylphenyl)hexan-1-amine|NCCCCCCc1ccc(N2CCCCC2)cc1|19|260.42499999999995|3.738500000000003|29.26|2|1|0.6470588235294118|7|2|1|19|0|0.7567529607389848|0.2934508044178044|1.745495097370673|-0.4627794343003737|1|0|True|1|1
51439|1,2,4-trichloro-5-(2,4,5-trichlorophenoxy)benzene|Clc1cc(Cl)c(Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl|19|376.8810000000001|7.399300000000001|9.23|1|0|0.0|2|2|2|19|0|0.4959127329795535|0.2087505052988476|1.86197345463842|-0.5454689026785684|0|0|False|1|1
51440|4-(4-fluorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;dihydrochloride|O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(F)cc2)o1|27|368.4080000000001|3.403600000000002|49.830000000000005|5|0|0.2857142857142857|5|4|3|27|0|0.6908345513620022|0.7137988609665766|2.314159067972392|-1.032040687661815|1|0|False|1|1
51441|4-(4-fluorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one|O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(F)cc2)o1|27|368.4080000000001|3.403600000000002|49.830000000000005|5|0|0.2857142857142857|5|4|3|27|0|0.6908345513620022|0.7137988609665766|2.314159067972392|-1.032040687661815|1|0|False|1|1
51442|4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;dihydrochloride|O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccccc2)o1|26|350.41800000000006|3.2645000000000017|49.830000000000005|5|0|0.2857142857142857|5|4|3|26|0|0.7068334524287215|0.7018949099911905|2.249600118834289|-0.7425099810149233|1|0|False|1|1
51443|4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one|O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccccc2)o1|26|350.41800000000006|3.2645000000000017|49.830000000000005|5|0|0.2857142857142857|5|4|3|26|0|0.7068334524287215|0.7018949099911905|2.249600118834289|-0.7425099810149233|1|0|False|1|1
51444|4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one;dihydrochloride|O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(Cl)cc2)o1|27|384.86300000000006|3.917900000000003|49.830000000000005|5|0|0.2857142857142857|5|4|3|27|0|0.6669596895088694|0.7245670285875397|2.3096336541457134|-0.9488237757140744|1|0|False|1|1
51445|4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one|O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(Cl)cc2)o1|27|384.86300000000006|3.917900000000003|49.830000000000005|5|0|0.2857142857142857|5|4|3|27|0|0.6669596895088694|0.7245670285875397|2.3096336541457134|-0.9488237757140744|1|0|False|1|1
51446|4-[2-[4-(2,5-dichlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;chloride|O=c1oc(CC[NH+]2CCN(c3cc(Cl)ccc3Cl)CC2)c(-c2ccc(F)cc2)o1|29|438.3060000000002|3.293300000000001|51.03|4|1|0.2857142857142857|5|4|3|29|0|0.6646247534515068|0.8637586059472347|3.5438007880643205|-0.8266651350637587|1|0|False|1|1
51447|4-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one|O=c1oc(CCN2CCN(c3cc(Cl)ccc3Cl)CC2)c(-c2ccc(F)cc2)o1|29|437.2980000000002|4.710400000000004|49.830000000000005|5|0|0.2857142857142857|5|4|3|29|0|0.578905483467466|0.7489172610302024|2.5049739113266014|-1.213322259053552|1|1|False|1|1
51448|4-[2-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;chloride|O=c1oc(CC[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(-c2ccc(F)cc2)o1|29|438.3060000000002|3.293300000000002|51.03|4|1|0.2857142857142857|5|4|3|29|0|0.6646247534515068|0.8637586059472347|3.511058804746434|-0.8586158719967243|1|0|False|1|1
51449|4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one|O=c1oc(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(-c2ccc(F)cc2)o1|29|437.2980000000002|4.710400000000004|49.830000000000005|5|0|0.2857142857142857|5|4|3|29|0|0.578905483467466|0.7489172610302024|2.472231928008714|-1.2452729959865168|1|1|False|1|1
51450|4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]-1,3-dioxol-2-one;chloride|O=c1oc(CC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(-c2ccc(F)cc2)o1|31|437.4130000000002|3.005300000000002|51.03|4|1|0.3181818181818182|5|4|3|31|0|0.623993840921044|0.8621345611826834|3.5107288784275728|-0.8677356721323872|1|0|False|1|1
51451|4-(4-fluorophenyl)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-dioxol-2-one|O=c1oc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(-c2ccc(F)cc2)o1|31|436.4050000000002|4.422400000000004|49.830000000000005|5|0|0.3181818181818182|5|4|3|31|0|0.5544802575690828|0.7488017678752155|2.53092625604995|-1.2294471752196128|1|1|False|1|1
51452|4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;dihydrochloride|O=c1oc(CCN2CCN(c3cccc(Cl)c3)CC2)c(-c2ccc(F)cc2)o1|28|402.8530000000002|4.057000000000003|49.830000000000005|5|0|0.2857142857142857|5|4|3|28|0|0.6438556318862181|0.7342767349730932|2.412857117312236|-1.2715811321057495|1|1|False|1|1
51453|4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one|O=c1oc(CCN2CCN(c3cccc(Cl)c3)CC2)c(-c2ccc(F)cc2)o1|28|402.8530000000002|4.057000000000003|49.830000000000005|5|0|0.2857142857142857|5|4|3|28|0|0.6438556318862181|0.7342767349730932|2.412857117312236|-1.2715811321057495|1|1|False|1|1
51458|7,12-dimethylbenzo[a]anthracene-3,4-diol|Cc1c2ccccc2c(C)c2c1ccc1c(O)c(O)ccc12|22|288.346|5.174240000000005|40.46|2|2|0.1|0|4|4|22|0|0.2659432345885154|0.3480682108686955|2.249957848501893|0.7110107361548319|0|0|True|1|1
51459|3-methyl-2-phenylchromen-4-one|Cc1c(-c2ccccc2)oc2ccccc2c1=O|18|236.26999999999995|3.7684200000000025|30.21|2|0|0.0625|1|3|3|18|0|0.6434517105063206|0.2975244431129352|1.739094715932744|0.1591493378960778|1|0|False|1|1
51460|2-propoxycarbonyloxybenzoic acid|CCCOC(=O)Oc1ccccc1C(=O)O|16|224.212|2.3102|72.83|4|1|0.2727272727272727|4|1|1|16|0|0.6271244626994357|0.4697527199827144|1.8406677061175645|-0.3396110984624687|1|0|False|1|1
51461|2-pentoxycarbonyloxybenzoic acid|CCCCCOC(=O)Oc1ccccc1C(=O)O|18|252.266|3.0904000000000007|72.83|4|1|0.3846153846153846|6|1|1|18|0|0.4781630684670382|0.5040184708338628|1.839783733684221|-0.1304779088560111|1|0|False|1|1
51462|1,3,6,8-tetrachlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1c(Cl)cc(Cl)cc12|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.403869855162979|-0.2982356567656412|0|0|False|1|1
51463|1,2,4,6-tetrachlorodibenzofuran|Clc1cc(Cl)c2oc3c(Cl)cccc3c2c1Cl|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.494143832249721|-0.2694589128230529|0|0|False|1|1
51464|1,2,4,7,9-pentachlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1c(Cl)cc(Cl)c(Cl)c12|18|340.42|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.6472932909840665|-0.3411448101008389|0|0|False|1|1
51469|2-[3-(3-methoxyphenyl)-3-propylpyrrolidin-1-yl]-1-phenylethanol|CCCC1(c2cccc(OC)c2)CCN(CC(O)c2ccccc2)C1|25|339.47900000000004|4.172400000000003|32.7|3|1|0.4545454545454545|7|3|2|25|4|0.8215480194472106|0.5676685609519487|2.977621050403867|-0.285917275028856|1|0|False|1|1
51476|7,8-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-1H-1-benzazepine-2,5-dione|Cc1cc2[nH]c(=O)cc(CN3CCN(C)CC3)c(=O)c2cc1C|23|313.401|1.2525399999999998|56.41|4|1|0.4444444444444444|2|3|2|23|0|0.9065631729450933|0.6078534512287534|2.347908042204603|-0.9769805072601744|1|0|False|1|1
51478|2-(2-butoxy-3-methoxyphenyl)ethyl-bis[2-(propylcarbamoyloxy)ethyl]azanium;3-hydroxy-3-oxopropanoate|CCCCOc1c(CC[NH+](CCOC(=O)NCCC)CCOC(=O)NCCC)cccc1OC|34|482.6420000000003|2.573900000000002|99.56000000000002|6|3|0.68|18|1|1|34|0|0.2782645479256179|0.3832986996099606|3.30985849626917|-0.39569933390105|1|0|False|1|1
51480|1,5-dimethyl-4-(naphthalen-2-ylamino)-2-phenylpyrazol-3-one|Cc1c(Nc2ccc3ccccc3c2)c(=O)n(-c2ccccc2)n1C|25|329.403|4.3812200000000034|38.96|4|1|0.0952380952380952|3|4|4|25|0|0.6056138000425736|0.6116108445183654|2.0080281592535645|-1.272641016374852|1|0|False|1|1
51481|1-methyl-2-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylidene)ethyl]piperidin-1-ium;chloride|C[NH+]1CCCCC1CC=C1c2ccccc2CCCc2ccccc21|25|332.511|4.064300000000003|4.44|0|1|0.4166666666666667|2|4|2|25|4|0.8456202363048211|0.3495207624285451|3.95220790071572|0.058151479948984|1|0|False|1|1
51482|1-methyl-2-[2-(2-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenylidene)ethyl]piperidine|CN1CCCCC1CC=C1c2ccccc2CCCc2ccccc21|25|331.50300000000004|5.481400000000006|3.24|1|0|0.4166666666666667|2|4|2|25|2|0.7039595116784652|0.3251821756704592|2.869432061773756|-0.0420000011230959|0|0|False|1|1
51484|8-chloro-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one|O=C1Cc2ccc(Cl)cc2C(c2ccccc2)=NN1CCN1CCCC1|26|367.8800000000003|3.5729000000000024|35.910000000000004|3|0|0.3333333333333333|4|4|2|26|0|0.8277300475382244|0.4838398903049419|2.354183133188357|-0.9664109668743118|1|0|False|1|1
51486|2-(2-butoxy-3-methoxyphenyl)ethyl-bis[2-(ethylcarbamoyloxy)ethyl]azanium;3-hydroxy-3-oxopropanoate|CCCCOc1c(CC[NH+](CCOC(=O)NCC)CCOC(=O)NCC)cccc1OC|32|454.58800000000025|1.7937000000000016|99.56000000000002|6|3|0.6521739130434783|16|1|1|32|0|0.3295288096099729|0.3770261928306017|3.367677127011322|-0.3229045372956156|1|0|False|1|1
51496|[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-methyl-dipropylazanium;bromide|CCC[N+](C)(CCC)Cc1ncccc1OC(=O)N(C)C|21|294.41900000000004|2.9086000000000016|42.43|3|0|0.625|7|1|1|21|0|0.7261896706279842|0.3418285142869127|3.030750503023264|-0.4217527553113286|1|0|False|1|1
51497|[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl-methyl-dipropylazanium|CCC[N+](C)(CCC)Cc1ncccc1OC(=O)N(C)C|21|294.41900000000004|2.9086000000000016|42.43|3|0|0.625|7|1|1|21|0|0.7261896706279842|0.3418285142869127|3.030750503023264|-0.4217527553113286|1|0|False|1|1
51500|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-butan-2-ylazanium;chloride|CCC(C)[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|19|265.37699999999995|1.5661|68.92999999999999|3|2|0.5333333333333333|6|1|1|19|2|0.6056810914832856|0.4356599380793912|3.550005408109034|-0.1646032078357525|1|0|False|1|1
51504|2-(4-aminobenzoyl)oxypropyl-(2,6-dimethylheptan-4-yl)azanium;chloride|CC(C)CC(CC(C)C)[NH2+]CC(C)OC(=O)c1ccc(N)cc1|23|321.485|2.8383000000000003|68.92999999999999|3|2|0.631578947368421|9|1|1|23|2|0.5426409903240164|0.4037830583109602|3.612815548607832|-0.0449856805116434|1|0|False|1|1
51506|2-(diphenylcarbamoylsulfanyl)ethyl-diethylazanium;naphthalene-1,5-disulfonate|CC[NH+](CC)CCSC(=O)N(c1ccccc1)c1ccccc1|23|329.48900000000003|3.6026000000000025|24.75|2|1|0.3157894736842105|7|2|2|23|0|0.8392911612910501|0.4288811040849611|3.2595118009458623|-0.6130956569756868|1|0|False|1|1
51508|4-[2-(4-chlorophenyl)ethyl]-3-nitro-5-sulfamoylbenzoic acid|NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1CCc1ccc(Cl)cc1|25|384.79700000000014|2.3790000000000013|140.60000000000002|5|2|0.1333333333333333|6|2|2|25|0|0.5781399070063988|0.7478390523935308|2.2850032453614872|-1.0724624228781563|1|0|False|1|1
51509|3-nitro-4-(3-phenylpropyl)-5-sulfamoylbenzoic acid|NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1CCCc1ccccc1|25|364.3790000000001|2.1157000000000004|140.60000000000002|5|2|0.1875|7|2|2|25|0|0.569252105188821|0.7315358510005389|2.234163000882525|-0.8794572865554361|1|0|False|1|1
51510|3-amino-4-(3-phenylpropyl)-5-sulfamoylbenzoic acid|Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1CCCc1ccccc1|23|334.397|1.7897|123.48|4|3|0.1875|6|2|2|23|0|0.6948335046660828|0.6484295096364837|2.193506805940867|-0.4612330169273085|1|0|False|1|1
51511|1-methyl-7-(methylsulfamoyl)benzimidazole-5-carboxylic acid|CNS(=O)(=O)c1cc(C(=O)O)cc2ncn(C)c12|18|269.282|0.1795999999999994|101.29|5|2|0.2|3|2|2|18|0|0.8272797552075748|0.6464731670452203|2.542003887530376|-1.3014127534106612|1|0|False|1|1
51512|1,2-dimethyl-7-(methylsulfamoyl)benzimidazole-5-carboxylic acid|CNS(=O)(=O)c1cc(C(=O)O)cc2nc(C)n(C)c12|19|283.309|0.4880199999999998|101.29|5|2|0.2727272727272727|3|2|2|19|0|0.8532041346992336|0.6611281509810071|2.5819550973706704|-1.4259100990303737|1|0|False|1|1
51513|2-(furan-2-yl)-1-methyl-7-(methylsulfamoyl)benzimidazole-5-carboxylic acid|CNS(=O)(=O)c1cc(C(=O)O)cc2nc(-c3ccco3)n(C)c12|23|335.34100000000007|1.4396|114.43|6|2|0.1428571428571428|4|3|3|23|0|0.7454152373229037|0.7506212411029148|2.652621091655151|-1.489587690115474|1|0|False|1|1
51514|1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-7-sulfamoylbenzimidazole-5-carboxylic acid|COc1ccc(CCn2c(-c3ccco3)nc3cc(C(=O)O)cc(S(N)(=O)=O)c32)cc1OC|33|471.4910000000002|2.9018000000000006|146.87999999999997|8|2|0.1818181818181818|8|4|4|33|0|0.3986618582193956|0.52747895625985|2.615599406602134|-1.0816296985097609|1|0|False|1|1
51521|2-tert-butyl-1-pyridin-4-yl-3-(1,3-thiazol-2-yl)guanidine|CC(C)(C)N=C(Nc1ccncc1)Nc1nccs1|19|275.38100000000003|3.216600000000001|62.2|4|2|0.3076923076923077|2|2|2|19|0|0.6523010542108028|0.6184514001170838|2.6597515076270817|-1.6730807246491002|1|0|False|1|1
51522|2-(2,4-dimethylpentan-2-yl)-1-pyridin-4-yl-3-(1,3-thiazol-2-yl)guanidine|CC(C)CC(C)(C)N=C(Nc1ccncc1)Nc1nccs1|22|317.46200000000005|4.242800000000003|62.2|4|2|0.4375|5|2|2|22|0|0.6392744131566899|0.7576161113130931|2.9069310494944496|-1.2841089004597002|1|0|False|1|1
51524|2-tert-butyl-1-(2-methylpyridin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|Cc1cc(NC(=NC(C)(C)C)Nc2nccs2)ccn1|20|289.408|3.5250200000000014|62.2|4|2|0.3571428571428571|2|2|2|20|0|0.6556266591616503|0.6289497561434649|2.755438048138691|-1.6179420743519652|1|0|False|1|1
51526|2-(2-methylquinolin-4-yl)-1-pentyl-1-(1,3-thiazol-2-yl)guanidine|CCCCCN(C(N)=Nc1cc(C)nc2ccccc12)c1nccs1|25|353.4950000000001|4.642720000000004|67.4|4|1|0.3157894736842105|6|3|3|25|0|0.3980326815692449|0.8685636286439486|2.768493543868951|-1.3153340006339689|1|0|False|1|1
51527|2-tert-butyl-1-(2-methylquinolin-4-yl)guanidine|Cc1cc(NC(N)=NC(C)(C)C)c2ccccc2n1|19|256.353|3.0683200000000017|63.3|2|2|0.3333333333333333|1|2|2|19|0|0.6085489098998975|0.3970779336271001|2.3707980559505515|-1.0889247984209576|1|0|False|1|1
51528|1-tert-butyl-2-(2-hydroxyethyl)-3-(2-methylquinolin-4-yl)guanidine|Cc1cc(NC(=NCCO)NC(C)(C)C)c2ccccc2n1|22|300.40600000000006|2.6915200000000006|69.54|3|3|0.4117647058823529|3|2|2|22|0|0.6019569405297386|0.5402376872480241|2.5257816169597707|-0.9672448323654274|1|0|False|1|1
51529|2-tert-butyl-1-(2-methylquinolin-4-yl)-3-phenylguanidine|Cc1cc(NC(=NC(C)(C)C)Nc2ccccc2)c2ccccc2n1|25|332.4510000000001|5.221720000000004|49.31|2|2|0.238095238095238|2|3|3|25|0|0.4993742178516493|0.4845502784871414|2.2374449523196542|-1.151486743230708|0|0|False|1|1
51530|2-cyclohexyl-1-(2-methylquinolin-4-yl)-3-phenylguanidine|Cc1cc(NC(=NC2CCCCC2)Nc2ccccc2)c2ccccc2n1|27|358.48900000000003|5.755920000000005|49.31|2|2|0.3043478260869565|3|4|3|27|0|0.4624072568879952|0.5356922990575184|2.308136538761099|-0.9525531672134518|0|0|False|1|1
51531|6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene|c1ccc2c(c1)ccc1c3c(ccc12)C1OC1CC3|19|246.309|4.379100000000003|12.53|1|0|0.2222222222222222|0|5|3|19|4|0.4233968752858135|0.1984821127455197|2.9973820168610548|0.9691590310657155|1|0|False|1|1
51532|(methoxycarbonylamino)-[1-(4-phenoxyphenyl)ethyl]azanium;bromide|COC(=O)N[NH2+]C(C)c1ccc(Oc2ccccc2)cc1|21|287.339|2.3743000000000007|64.17|3|2|0.1875|5|2|2|21|2|0.5039467363811126|0.6276310589770202|3.1344643836592194|-0.4214774540612523|1|0|False|1|1
51539|dimethyl-(2-methyl-3,4-diphenyl-3-propanoyloxybutyl)azanium;naphthalene-2-sulfonate|CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)C[NH+](C)C|25|340.48700000000014|2.8584000000000005|30.74|2|1|0.4090909090909091|8|2|2|25|4|0.7492829081230544|0.438792025896303|3.7387430833709008|0.029690167354308|1|0|False|1|1
51542|[4-[[4-(dimethylamino)-2-(dimethylcarbamoyloxy)phenyl]diazenyl]phenyl]-trimethylazanium;iodide|CN(C)C(=O)Oc1cc(N(C)C)ccc1N=Nc1ccc([N+](C)(C)C)cc1|27|370.4770000000001|4.425100000000004|57.5|5|0|0.35|5|2|2|27|0|0.5779735563884453|0.6740132888002246|3.041015951300613|-0.8230028978511298|1|0|True|1|1
51543|[4-[[4-(dimethylamino)-2-(dimethylcarbamoyloxy)phenyl]diazenyl]phenyl]-trimethylazanium|CN(C)C(=O)Oc1cc(N(C)C)ccc1N=Nc1ccc([N+](C)(C)C)cc1|27|370.4770000000001|4.425100000000004|57.5|5|0|0.35|5|2|2|27|0|0.5779735563884453|0.6740132888002246|3.041015951300613|-0.8230028978511298|1|0|True|1|1
51544|(3S,5R,6S,7R)-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol|OC1c2ccc3c(ccc4ccccc43)c2C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.4944906125645137|1.3975291542597428|1|0|False|1|1
51545|(3R,5S,6S,7R)-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol|OC1c2ccc3c(ccc4ccccc43)c2C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.4944906125645137|1.3975291542597428|1|0|False|1|1
51550|2-[4-[2-(benzenesulfonamido)ethyl]phenoxy]acetic acid|O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1|23|335.381|1.6709999999999998|92.7|4|2|0.1875|8|2|2|23|0|0.7653885918677936|0.7370911219516708|1.7275397729738344|-1.2193055724808872|1|0|False|1|1
51551|1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one|CC(C)CC(O)CC(C)CCC(=O)c1ccoc1|18|252.354|3.675700000000002|50.44|3|1|0.6666666666666666|8|1|1|18|4|0.7179879570635799|0.3952994792421941|3.370286927817256|1.2711270553534169|1|0|False|1|1
51552|3-[2-(4-ethoxycarbonyl-6-methylquinolin-2-yl)phenothiazin-10-yl]propyl-dimethylazanium;chloride|CCOC(=O)c1cc(-c2ccc3c(c2)N(CCC[NH+](C)C)c2ccccc2S3)nc2ccc(C)cc12|36|498.6720000000002|5.524220000000005|46.87|5|1|0.2666666666666666|7|5|4|36|0|0.3399187455983689|0.793740800912009|3.068702889896459|-1.083376435557775|0|1|True|1|1
51554|3-[2-(6-chloro-4-ethoxycarbonylquinolin-2-yl)phenothiazin-10-yl]propyl-dimethylazanium;chloride|CCOC(=O)c1cc(-c2ccc3c(c2)N(CCC[NH+](C)C)c2ccccc2S3)nc2ccc(Cl)cc12|36|519.0900000000001|5.8692000000000055|46.87|5|1|0.2413793103448276|7|5|4|36|0|0.309998302701625|0.7907056050225638|3.0774945254453776|-1.1771196031194415|0|1|True|1|1
51556|5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide|CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]|28|438.76700000000005|3.748700000000002|115.61|6|1|0.1333333333333333|5|2|2|28|0|0.5611421630388057|0.7625093843976858|2.3583969417520603|-1.5597263808611608|1|0|False|1|1
51559|2-(2,2-diphenylethylidene)propanedinitrile|N#CC(C#N)=CC(c1ccccc1)c1ccccc1|19|244.297|3.792060000000002|47.58|2|0|0.0588235294117647|3|2|2|19|0|0.7709786515590568|0.355161764217596|2.413305167300741|-0.0940727242415842|1|0|False|1|1
51560|3-(1-benzofuran-2-yl)-2,2-dimethylpentanoic acid|CCC(c1cc2ccccc2o1)C(C)(C)C(=O)O|18|246.30599999999995|4.037200000000003|50.44|2|1|0.4|4|2|2|18|2|0.8853525121253297|0.4543298865312032|2.9754858438500484|0.1160933834043166|1|0|False|1|1
51561|[3-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-1,5-dioxaspiro[5.5]undecan-3-yl]methanol|OCC1(Nc2nc(N3CC3)nc(N3CC3)n2)COC2(CCCCC2)OC1|26|362.43400000000025|0.3617999999999997|95.41|9|2|0.8235294117647058|5|5|1|26|0|0.7199420584686604|0.3537772907251651|3.5303073296137883|-0.4840476298328461|1|0|False|1|1
51562|[5-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenyl-1,3-dioxan-5-yl]methanol|OCC1(Nc2nc(N3CC3)nc(N3CC3)n2)COC(c2ccccc2)OC1|27|370.41300000000007|0.4002000000000003|95.41|9|2|0.5|6|5|2|27|0|0.700636996890532|0.5077820414300482|2.9256188612463063|-0.5019567211320406|1|0|False|1|1
51563|[5-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(3,4-dimethylphenyl)-1,3-dioxan-5-yl]methanol|Cc1ccc(C2OCC(CO)(Nc3nc(N4CC4)nc(N4CC4)n3)CO2)cc1C|29|398.4670000000002|1.0170399999999995|95.41|9|2|0.55|6|5|2|29|0|0.6914952805603061|0.5262186340984523|3.0344881860615622|-0.6201089239239415|1|0|False|1|1
51564|2-(N-benzoyl-3-chloro-4-fluoroanilino)-3-phenylpropanoic acid|O=C(O)C(Cc1ccccc1)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1|28|397.8330000000001|4.821800000000004|57.61|2|1|0.0909090909090909|6|3|3|28|2|0.6482378292674247|0.6169303672148092|2.500464461735868|-1.0587491162982716|1|0|False|1|1
51567|N-[(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-phenylmethylidene]hydroxylamine|CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=NO)c3ccccc3)cc21|25|358.42300000000006|2.4314|110.57|7|2|0.1764705882352941|4|3|3|25|0|0.4226597967173696|0.6988759064251109|2.59799973115992|-0.76386666459848|1|0|False|1|1
51568|1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;diiodide|CCCCCC[n+]1ccc(-c2cc[n+](CCCCCC)cc2)cc1|24|326.528|5.089200000000005|7.76|0|0|0.5454545454545454|11|2|2|24|0|0.4012823306828479|0.1499897487922956|2.596110202337856|0.0230603304821291|0|0|False|1|1
51569|2-tert-butyl-5-methyl-4-nitrophenol|Cc1cc(O)c(C(C)(C)C)cc1[N+](=O)[O-]|15|209.245|2.906320000000002|63.370000000000005|3|1|0.4545454545454545|1|1|1|15|0|0.570956009280767|0.3233928339364155|2.254814090463835|-0.4528941066144333|1|0|False|1|1
51575|N,N-diethyl-2-indol-1-ylethanamine|CCN(CC)CCn1ccc2ccccc21|16|216.32800000000003|2.983100000000001|8.17|2|0|0.4285714285714285|5|2|2|16|0|0.7456585186154134|0.2412103573741121|1.9765722211677303|-1.6976335505679625|1|0|False|1|1
51576|5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid|CC1(c2ccccc2)OC(C(=O)O)=CC1=O|16|218.208|1.4696|63.6|3|1|0.1666666666666666|2|2|1|16|2|0.8159325604231199|0.3436292480437102|2.958864832980977|1.084212800096606|1|0|False|1|1
51581|(3R)-3,4-dihydrobenzo[h]triphenylene-3,4-diol|OC1C=Cc2c(c3ccccc3c3cc4ccccc4cc23)C1O|24|312.36800000000005|4.567300000000004|40.46|2|2|0.0909090909090909|0|5|4|24|4|0.3687876113423682|0.3571355816218962|3.198257398437024|1.22323791199915|1|0|False|1|1
51585|2-(2,3,5,6-tetramethylphenyl)sulfanylacetic acid|Cc1cc(C)c(C)c(SCC(=O)O)c1C|15|224.325|3.096980000000001|37.3|2|1|0.4166666666666667|3|1|1|15|0|0.8015625692543132|0.2748025191546265|2.2894987992772897|-0.6372371036660535|1|0|False|1|1
51586|2-(2,3,5,6-tetramethylphenoxy)butanoic acid|CCC(Oc1c(C)c(C)cc(C)c1C)C(=O)O|17|236.311|3.162280000000001|46.53|2|1|0.5|4|1|1|17|2|0.87304195508226|0.3107549573506374|2.712845526885788|-0.0419680293588117|1|0|False|1|1
51587|2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoic acid|CCC(Sc1c(C)c(C)cc(C)c1C)C(=O)O|17|252.379|3.875580000000002|37.3|2|1|0.5|4|1|1|17|2|0.8263500213091493|0.299559501717605|2.9466913310815936|-0.4447253831082233|1|0|False|1|1
51588|4-(2,3,5,6-tetramethylphenoxy)butanoic acid|Cc1cc(C)c(C)c(OCCCC(=O)O)c1C|17|236.31099999999995|3.1638800000000016|46.53|2|1|0.5|5|1|1|17|0|0.7986608891604075|0.3184716386160692|2.029180427994403|-0.0979737032745764|1|0|False|1|1
51589|4-(2,3,5,6-tetramethylphenyl)sulfanylbutanoic acid|Cc1cc(C)c(C)c(SCCCC(=O)O)c1C|17|252.379|3.8771800000000014|37.3|2|1|0.5|5|1|1|17|0|0.6380748632639943|0.3069964084934581|2.2970358126097867|-0.4873892442129295|1|0|False|1|1
51590|N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide|CN1CCC2C(CCCC2NC(=O)c2ccccc2)C1|20|272.39200000000005|2.5368000000000004|32.34|2|1|0.5882352941176471|2|3|1|20|6|0.897052345026008|0.2572007600696278|2.95947657913997|-0.1572306733059449|1|0|False|1|1
51591|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-chlorobenzamide|CN1CCC2C(CCCC2NC(=O)c2ccc(Cl)cc2)C1|21|306.8370000000001|3.1902000000000017|32.34|2|1|0.5882352941176471|2|3|1|21|6|0.9098749544476034|0.2682848495622914|3.015288223809348|-0.4305710981818523|1|0|False|1|1
51592|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-2,4-dichlorobenzamide|CN1CCC2C(CCCC2NC(=O)c2ccc(Cl)cc2Cl)C1|22|341.2820000000001|3.843600000000003|32.34|2|1|0.5882352941176471|2|3|1|22|6|0.8863514641194866|0.278539088252552|3.152024039968402|-0.7363819540442681|1|0|False|1|1
51593|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-3,4-dichlorobenzamide|CN1CCC2C(CCCC2NC(=O)c2ccc(Cl)c(Cl)c2)C1|22|341.2820000000001|3.843600000000003|32.34|2|1|0.5882352941176471|2|3|1|22|6|0.8863514641194866|0.278539088252552|3.1294548091991707|-0.6242228141136773|1|0|False|1|1
51594|N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-(trifluoromethyl)benzamide|CN1CCC2C(CCCC2NC(=O)c2ccc(C(F)(F)F)cc2)C1|24|340.38900000000007|3.555600000000002|32.34|2|1|0.6111111111111112|2|3|1|24|6|0.8928325433943457|0.2782611088418029|3.1577071433029023|-0.5294849905689958|1|0|False|1|1
51595|N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-nitrobenzamide|CN1CCC2C(CCCC2NC(=O)c2ccc([N+](=O)[O-])cc2)C1|23|317.3890000000001|2.4450000000000003|75.48|4|1|0.5882352941176471|3|3|1|23|6|0.6861064632067246|0.4936616950832067|3.1402138438066336|-0.5946803445296912|1|0|False|1|1
51596|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-methoxybenzamide|COc1ccc(C(=O)NC2CCCC3CN(C)CCC32)cc1|22|302.418|2.5454000000000008|41.57|3|1|0.6111111111111112|3|3|1|22|6|0.9327458786326568|0.3748345338385103|2.98662400451998|-0.1720824521024045|1|0|False|1|1
51597|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-methylbenzamide|Cc1ccc(C(=O)NC2CCCC3CN(C)CCC32)cc1|21|286.4189999999999|2.845220000000001|32.34|2|1|0.6111111111111112|2|3|1|21|6|0.9064577510723626|0.2619401352214189|2.999007454578578|-0.2996552010388524|1|0|False|1|1
51598|N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-3-chlorobenzamide|CN1CCC2C(CCCC2NC(=O)c2cccc(Cl)c2)C1|21|306.8370000000001|3.1902000000000017|32.34|2|1|0.5882352941176471|2|3|1|21|6|0.9098749544476034|0.2682848495622914|3.0770905315016552|-0.5976544854714714|1|0|False|1|1
51599|N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-fluorobenzamide|CN1CCC2C(CCCC2NC(=O)c2ccc(F)cc2)C1|21|290.38200000000006|2.6759000000000013|32.34|2|1|0.5882352941176471|2|3|1|21|6|0.9079938356332792|0.2626511534708193|3.02124668534781|-0.5375642706860904|1|0|False|1|1
51603|2-[[7-bromo-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid|O=C(O)COc1ccc2c(-c3ccccc3F)noc2c1Br|22|366.14200000000005|3.8598000000000017|72.56|4|1|0.0666666666666666|4|3|3|22|0|0.7592876967160068|0.8530913586546998|2.3717236053257142|-1.0517382314402952|1|0|False|1|1
51604|4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),3(5),9,11,13(21),14,16,18-nonaene-6,7-diol|OC1C2=C(O2)c2c(cc3ccc4cccc5ccc2c3c45)C1O|23|300.31300000000005|3.690700000000002|52.99|3|2|0.1|0|6|4|23|4|0.4869500258775455|0.4618559553595295|3.592877583756742|0.9988554318303302|1|0|False|1|1
51607|(6aS)-1,2,9,10-tetramethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium|COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)[N+](C)([O-])CC3|27|371.43300000000016|3.4857000000000022|59.98|5|0|0.4285714285714285|4|4|2|27|4|0.6082274625698277|0.6619066216111632|3.697860006834477|1.6765873963085338|1|0|False|1|1
51610|1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol;chloride|COc1ccc(C2[NH2+]CC(O)c3cc(O)ccc32)cc1OC|22|302.3500000000001|1.1091999999999995|75.53|4|3|0.2941176470588235|3|3|2|22|4|0.7937428244223871|0.6153232375790302|3.858490503920184|0.7288859820496547|1|0|False|1|1
51611|1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol|COc1ccc(C2NCC(O)c3cc(O)ccc32)cc1OC|22|301.3420000000001|2.1354|70.95|5|3|0.2941176470588235|3|3|2|22|4|0.8099792842530453|0.6476201116776623|3.135819536178249|0.9564011118996546|1|0|False|1|1
51612|1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol;chloride|COc1ccc(C2[NH2+]CC(O)c3cc(O)ccc32)cc1|20|272.324|1.1005999999999998|66.3|3|3|0.25|2|3|2|20|4|0.7667457236333677|0.4706595846664207|3.88408287682514|0.6909743313856551|1|0|False|1|1
51613|1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol|COc1ccc(C2NCC(O)c3cc(O)ccc32)cc1|20|271.31600000000003|2.1268|61.72|4|3|0.25|2|3|2|20|4|0.7827624439427693|0.5507666095379131|3.095658585327164|0.9374131191096052|1|0|False|1|1
51614|1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol;chloride|COc1cc(C2[NH2+]CC(O)c3cc(O)ccc32)cc(OC)c1OC|24|332.37600000000015|1.1178|84.76|5|3|0.3333333333333333|4|3|2|24|4|0.7812016474116606|0.6910744053643512|3.896701269193132|0.7743475726279335|1|0|False|1|1
51615|1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol|COc1cc(C2NCC(O)c3cc(O)ccc32)cc(OC)c1OC|24|331.36800000000017|2.144|80.18|6|3|0.3333333333333333|4|3|2|24|4|0.7964798941653078|0.6598180893606364|3.238484047608746|0.9518379465245164|1|0|False|1|1
51616|2-(10-methyl-9H-acridin-9-yl)naphthalen-1-ol|CN1c2ccccc2C(c2ccc3ccccc3c2O)c2ccccc21|26|337.422|5.806900000000004|23.47|2|1|0.0833333333333333|1|5|4|26|0|0.4738443852138912|0.3302468004608329|2.1894904206377497|0.0991894748162615|0|0|False|1|1
51618|N-benzyl-2-bromoprop-2-en-1-amine|C=C(Br)CNCc1ccccc1|12|226.117|2.684800000000001|12.03|1|1|0.2|4|1|1|12|0|0.831703864395777|0.186793687389293|1.970655588557161|-0.9210372831878416|1|0|False|1|1
51622|N-(7-nitro-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2|20|268.272|3.1244000000000014|72.24|3|1|0.1333333333333333|2|3|2|20|0|0.5729437430417011|0.5298865620305951|2.0584770591277|-1.358186314670285|1|0|False|1|1
51626|5-hydroxy-1-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one|O=C1NCC(O)N1c1ncc([N+](=O)[O-])s1|15|230.205|-0.1007|108.60000000000002|6|2|0.3333333333333333|2|2|1|15|2|0.5443037672469158|0.3718317834235053|3.7711904111116414|-0.9631713303738664|1|0|False|1|1
51628|4-methoxy-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide|COc1ccc(C(=O)NCCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)cc1|30|404.5140000000001|2.6488000000000005|60.6|4|2|0.375|5|5|3|30|2|0.6864621837937827|0.8871566235569371|2.781654201559647|-0.9785189561340732|1|0|True|1|1
51629|4-chloro-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide|O=C(NCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(Cl)cc1|29|408.9330000000002|3.2936000000000014|51.370000000000005|3|2|0.3478260869565217|4|5|3|29|2|0.6960733410197718|0.72507192953449|2.790364734522031|-1.1952415563664969|1|0|True|1|1
51630|4-methyl-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide|Cc1ccc(C(=O)NCCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)cc1|29|388.51500000000016|2.948620000000001|51.370000000000005|3|2|0.375|4|5|3|29|2|0.7225718493911415|0.7134707002310006|2.778872426829725|-1.098707377916731|1|0|True|1|1
51631|N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide|O=C(NCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccccc1|28|374.48800000000017|2.640200000000001|51.370000000000005|3|2|0.3478260869565217|4|5|3|28|2|0.7382019914852915|0.703675505262073|2.739514137361448|-0.9920992079384784|1|0|True|1|1
51632|4-methylsulfonyl-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide|CS(=O)(=O)c1ccc(C(=O)NCCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)cc1|32|452.5800000000002|2.0437000000000003|85.50999999999999|5|2|0.375|5|5|3|32|2|0.6189431085168049|0.9512198361159192|2.9130556159908814|-1.259429650126788|1|0|True|1|1
51633|4-fluoro-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide|O=C(NCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1|29|392.4780000000002|2.779300000000001|51.370000000000005|3|2|0.3478260869565217|4|5|3|29|2|0.7179818332389579|0.7145280221430792|2.794570707372712|-1.2727193709385314|1|0|True|1|1
51635|(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl-dimethylazanium;chloride|COc1ccc2c(c1)CCC(C[NH+](C)C)C2=O|17|234.319|0.5848|30.74|2|1|0.5|3|2|1|17|2|0.829348811822859|0.2541209063860781|3.677931354887576|0.4100357594281941|1|0|False|1|1
51636|2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one|COc1ccc2c(c1)CCC(CN(C)C)C2=O|17|233.31099999999995|2.0019|29.54|3|0|0.5|3|2|1|17|2|0.799444836778742|0.2659331482151158|2.654017115935037|0.1088870685714294|1|0|False|1|1
51659|2-[methyl(2-phenylpropyl)amino]-3-naphthalen-2-ylprop-2-enehydrazide|CC(CN(C)C(=Cc1ccc2ccccc2c1)C(=O)NN)c1ccccc1|27|359.473|3.906100000000002|58.36|3|2|0.1739130434782608|6|3|3|27|2|0.3036297143071569|0.7441798827741449|2.9343884733168206|-0.6201182224569813|1|0|False|1|1
51661|N-[3-(1H-indol-3-yl)propyl]pyridine-4-carboxamide;chloride|O=C(NCCCc1c[nH]c2ccccc12)c1ccncc1|21|279.343|2.9255000000000013|57.78|2|2|0.1764705882352941|5|3|3|21|0|0.7054636207506767|0.5511654651021|1.8905252581492924|-0.8825960436375776|1|0|False|1|1
51662|N-[3-(1H-indol-3-yl)propyl]pyridine-4-carboxamide|O=C(NCCCc1c[nH]c2ccccc12)c1ccncc1|21|279.343|2.9255000000000013|57.78|2|2|0.1764705882352941|5|3|3|21|0|0.7054636207506767|0.5511654651021|1.8905252581492924|-0.8825960436375776|1|0|False|1|1
51663|N-[3-(1H-indol-3-yl)propyl]-3-nitrobenzamide|O=C(NCCCc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1|24|323.3520000000001|3.4387000000000016|88.03|3|2|0.1666666666666666|6|3|3|24|0|0.413615413309882|0.733482250052741|1.92900872372246|-1.1948974983978389|1|0|False|1|1
51664|N-[3-(5-methoxy-1H-indol-3-yl)propyl]pyridine-4-carboxamide|COc1ccc2[nH]cc(CCCNC(=O)c3ccncc3)c2c1|23|309.369|2.934100000000001|67.00999999999999|3|2|0.2222222222222222|6|3|3|23|0|0.6879965483870701|0.7203484382975204|2.0086931598854285|-0.8232424392400609|1|0|False|1|1
51665|1-(tert-butylamino)-3-(3-methyl-2-nitrophenoxy)propan-2-ol|Cc1cccc(OCC(O)CNC(C)(C)C)c1[N+](=O)[O-]|20|282.34000000000003|2.03102|84.63|5|2|0.5714285714285714|6|1|1|20|2|0.6157619782250601|0.5391465215332044|2.7589358474428725|-0.912633048111574|1|0|False|1|1
51666|7,12-dimethyl-1,2-dihydrobenzo[a]anthracene|Cc1c2ccccc2c(C)c2c3c(ccc12)C=CCC3|20|258.364|5.569240000000004|0.0|0|0|0.2|0|4|3|20|0|0.4623740779795829|0.2658698709218426|2.5640165911474053|0.8100276016045649|0|0|False|1|1
51669|4-[3-(3-ethenylpiperidin-4-yl)propyl]-6-methoxyquinoline|C=CC1CNCCC1CCCc1ccnc2ccc(OC)cc12|23|310.44100000000003|3.977800000000003|34.150000000000006|3|1|0.45|6|3|2|23|4|0.8195894390273724|0.5581050114913848|3.333859443687855|0.5781679964484306|1|0|False|1|1
51670|2-[2-[[5-(2-aminopropan-2-yl)furan-2-yl]methylsulfanyl]ethylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-6-one;trihydrochloride|Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)N)o3)[nH]c2=O)cn1|29|413.5470000000002|3.1962200000000003|109.83|7|3|0.3809523809523809|9|3|3|29|0|0.4621209229301149|0.5898983309289351|3.108403007825165|-1.0219886189967005|1|0|False|1|1
51671|2-[2-[[5-(2-aminopropan-2-yl)furan-2-yl]methylsulfanyl]ethylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-6-one|Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)N)o3)[nH]c2=O)cn1|29|413.5470000000002|3.1962200000000003|109.83|7|3|0.3809523809523809|9|3|3|29|0|0.4621209229301149|0.5898983309289351|3.108403007825165|-1.0219886189967005|1|0|False|1|1
51676|2,5-diphenyl-1,3,5,2-dioxaphosphaborinane|c1ccc(B2OCP(c3ccccc3)CO2)cc1|18|256.05|2.151|18.46|2|0|0.1428571428571428|2|3|2|18|0|0.6050788719134045|0.262541692574647|3.485433374709864|0.0423549043883833|1|0|False|1|1
51677|N-[4-(4-amino-3-chlorophenyl)-2-chlorophenyl]acetamide|CC(=O)Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl|19|295.169|4.201000000000001|55.120000000000005|2|2|0.0714285714285714|2|2|2|19|0|0.8156870382793797|0.4348274199961531|1.8883927305067656|-1.1245648823360792|1|0|False|1|1
51678|2-methyl-4-[2-(methylamino)ethoxy]-5-propan-2-ylphenol|CNCCOc1cc(C)c(O)cc1C(C)C|16|223.316|2.4222200000000003|41.49|3|2|0.5384615384615384|5|1|1|16|0|0.7532243116970753|0.3761231416633848|2.2472865791050403|0.4707420786418314|1|0|False|1|1
51682|2-(4-methoxyphenyl)-4-oxo-3-propan-2-yloxychromene-6-carboxylic acid|COc1ccc(-c2oc3ccc(C(=O)O)cc3c(=O)c2OC(C)C)cc1|26|354.3580000000001|3.9540000000000015|85.97000000000001|5|1|0.2|5|3|3|26|0|0.7464215976787698|0.8944843048318131|2.125921797155968|0.1091865493511154|1|0|False|1|1
51684|6-(2-chlorobenzoyl)-3H-1,3-benzoxazol-2-one|O=C(c1ccc2[nH]c(=O)oc2c1)c1ccccc1Cl|19|273.675|3.0055000000000014|63.07|3|1|0.0|2|3|3|19|0|0.7301595486489039|0.5769631593796374|2.086105353780928|-1.0070660944455418|1|0|False|1|1
51703|3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole|CCN1CC=C(c2c[nH]c3ccccc23)CC1|17|226.323|3.2769000000000013|19.03|1|1|0.3333333333333333|2|3|2|17|0|0.8322948259459645|0.2574774745770061|2.2482961203020952|-0.4991342054042294|1|0|False|1|1
51705|5-chloro-3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole|CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1|18|260.76800000000003|3.9303000000000026|19.03|1|1|0.3333333333333333|2|3|2|18|0|0.8668978403003156|0.2677212204449831|2.371581698181263|-0.8271377243582609|1|0|False|1|1
51707|5-chloro-1-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]indole|Clc1ccc2c(ccn2C2=CCN(CC3CC3)CC2)c1|20|286.806|4.251300000000003|8.17|2|0|0.4117647058823529|3|4|2|20|0|0.8187360922741537|0.2419283282002389|2.738683434648731|-1.0062249239220953|1|0|False|1|1
51708|3-[2-[4-(2-methylphenyl)pyrazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine|Cc1ccccc1N1C=CN(CCc2nnc3n2CCCC3)C=C1|24|321.4280000000001|3.2299200000000017|37.190000000000005|5|0|0.3684210526315789|4|4|2|24|0|0.8662710210727118|0.5616404150480382|3.0677781994396387|-1.5418442302166255|1|0|False|1|1
51709|2-imidazol-1-yl-1-(4-phenylphenyl)ethanone|O=C(Cn1ccnc1)c1ccc(-c2ccccc2)cc1|20|262.312|3.4330000000000016|34.89|3|0|0.0588235294117647|4|3|3|20|0|0.6750562427583595|0.4742886518071225|1.8047142308542805|-1.15747756615|1|0|False|1|1
51710|5-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one|Cc1[nH]cnc1CSCCNc1ncc(Cc2ccc3c(c2)OCO3)c(=O)[nH]1|28|399.47600000000017|2.46622|104.92|7|3|0.3157894736842105|8|4|3|28|0|0.499841266942124|0.6603704509502443|2.903428745413132|-0.8796944580491111|1|0|True|1|1
51716|4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid|CC1OC(Nc2ccc(C(=O)O)cc2)C(O)C(O)C1O|20|283.28|-0.3758000000000002|119.25|6|5|0.4615384615384615|3|2|1|20|10|0.512905215072028|0.2182785111408492|3.435063680538021|0.73949722552026|1|0|False|1|1
51717|2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetic acid|O=C(O)Cc1cscc1Nc1c(Cl)cccc1Cl|18|302.182|4.425600000000002|49.33|3|2|0.0833333333333333|4|2|2|18|0|0.8783071883152935|0.5957028200955137|2.42252957983807|-0.8806522891762998|1|0|False|1|1
51718|1-cyclohexyl-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one;hydrochloride|CC(NCCC(=O)C1CCCCC1)C(O)c1ccccc1|21|289.419|3.2376000000000023|49.33|3|2|0.6111111111111112|7|2|1|21|4|0.809921646291626|0.4279013884063693|2.8744953577363166|-0.1238942635421524|1|0|False|1|1
51719|1-cyclohexyl-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one|CC(NCCC(=O)C1CCCCC1)C(O)c1ccccc1|21|289.419|3.2376000000000023|49.33|3|2|0.6111111111111112|7|2|1|21|4|0.809921646291626|0.4279013884063693|2.8744953577363166|-0.1238942635421524|1|0|False|1|1
51720|1,2,3,7,8,9-hexachlorodibenzofuran|Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl|19|374.8650000000001|7.506399999999999|13.14|1|0|0.0|0|3|3|19|0|0.3709521676121662|0.2234093007685477|2.772879328798941|-0.0303065335065842|0|0|False|1|1
51722|2-(5-chloro-2-oxo-3,3-diphenylindol-1-yl)acetic acid|O=C(O)CN1C(=O)C(c2ccccc2)(c2ccccc2)c2cc(Cl)ccc21|27|377.82700000000017|4.105600000000003|57.61|2|1|0.0909090909090909|4|4|3|27|0|0.7441075186405263|0.587599083882311|2.206184902896963|-0.6179260220915368|1|0|False|1|1
51723|2-(5-methyl-2-oxo-3,3-diphenylindol-1-yl)acetic acid|Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)C(=O)N2CC(=O)O|27|357.40900000000016|3.760620000000003|57.61|2|1|0.1304347826086956|4|4|3|27|0|0.7734080450263303|0.5771070170985155|2.195516171628231|-0.4901822752711222|1|0|False|1|1
51724|N-hydroxy-2-(5-methoxy-2-oxo-3,3-diphenylindol-1-yl)acetamide|COc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)C(=O)N2CC(=O)NO|29|388.4230000000002|2.8816000000000006|78.87|4|2|0.1304347826086956|5|4|3|29|0|0.5204091213299293|0.8986641976338231|2.3280550976101964|-0.457011744819731|1|0|False|1|1
51729|[2,7-bis(ethoxycarbonyl)-3-[(trimethylazaniumyl)methyl]-1,6-dihydropyrrolo[2,3-e]indol-8-yl]methyl-trimethylazanium|CCOC(=O)c1[nH]c2c(ccc3[nH]c(C(=O)OCC)c(C[N+](C)(C)C)c32)c1C[N+](C)(C)C|32|444.5760000000003|3.4150000000000027|84.18|4|2|0.5|8|3|3|32|0|0.4119324446471852|0.9034936820222018|3.342792153844952|-0.0195945131487156|1|0|True|1|1
51732|2-[(4-hexoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chloride|CCCCCCOc1ccc(NC(=O)OCC[NH+](C)C)cc1|22|309.43|2.3387|52.0|3|2|0.5882352941176471|10|1|1|22|0|0.6523410802363822|0.3370222998944408|2.744185143787254|-0.5749644237181046|1|0|False|1|1
51735|N-cyclohexyl-N'-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)oxamide|NS(=O)(=O)c1nnc(NC(=O)C(=O)NC2CCCCC2)s1|21|333.3950000000001|-0.4271000000000009|144.14|7|3|0.6|3|2|1|21|0|0.5056077797032343|0.3268740429957019|2.450603567381771|-2.0774647932880854|1|0|False|1|1
51736|tetrachloromanganese;2-(3,4,5-trimethoxyphenyl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]ethanamine|COc1cc(CCNCCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC|29|405.4910000000002|3.1130000000000013|67.41000000000001|7|1|0.4545454545454545|12|2|2|29|0|0.5443527220300786|0.5216201039522111|1.9850649046774576|0.0674443025401172|1|0|False|1|1
51737|2-(3,4,5-trimethoxyphenyl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]ethanamine|COc1cc(CCNCCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC|29|405.4910000000002|3.1130000000000013|67.41000000000001|7|1|0.4545454545454545|12|2|2|29|0|0.5443527220300786|0.5216201039522111|1.9850649046774576|0.0674443025401172|1|0|False|1|1
51739|11,12-dihydrobenzo[c]phenanthrene|C1=Cc2ccc3ccc4ccccc4c3c2CC1|18|230.31|4.952400000000003|0.0|0|0|0.1111111111111111|0|4|3|18|0|0.479103821446582|0.2582648860801634|2.318376964453454|0.6747372780934778|1|0|False|1|1
51741|2-amino-2-[3-[bis(2-chloroethyl)amino]phenyl]acetic acid|NC(C(=O)O)c1cccc(N(CCCl)CCCl)c1|18|291.17799999999994|2.055|66.56|3|2|0.4166666666666667|7|1|1|18|2|0.7545800448211407|0.448780451739215|2.979249737099657|-0.4504369589214665|1|0|False|1|1
51742|2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]acetic acid|O=C(O)C(OCc1c(Cl)cccc1Cl)c1ccc(Cl)cc1Cl|22|380.0540000000001|5.642700000000002|46.53|2|1|0.1333333333333333|5|2|2|22|2|0.7302319230218342|0.5209663797209533|2.7043571973368845|-0.8110320607936635|0|0|False|1|1
51745|2,5-dichloro-3-[(2,4-dimethylphenyl)methyl]phenol|Cc1ccc(Cc2cc(Cl)cc(O)c2Cl)c(C)c1|18|281.182|4.906640000000003|20.23|1|1|0.2|2|2|2|18|0|0.829071966709788|0.2774789192937208|2.17089517481452|-0.4253783496578001|1|0|False|1|1
51748|[amino(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)methylidene]azanium;chloride|NC(=[NH2+])SC1c2ccccc2CSc2ccccc21|19|287.433|2.1887000000000008|51.61|2|2|0.1333333333333333|1|3|2|19|2|0.6242686451272248|0.3904391606332917|3.5351117347235963|-0.6198306170322155|1|0|False|1|1
51750|3-[2-[(4-azaniumylphenyl)sulfanylmethyl]benzoyl]oxypropyl-dimethylazanium;dichloride|C[NH+](C)CCCOC(=O)c1ccccc1CSc1ccc([NH3+])cc1|24|346.4960000000001|1.5437000000000007|58.38|3|2|0.3157894736842105|8|2|2|24|0|0.4330692816137649|0.630156189754435|3.538925790415357|-0.668823601804646|1|0|False|1|1
51752|2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)ethyl-dimethylazanium;chloride|C[NH+](C)CCSC1c2ccccc2CSc2ccccc21|21|316.51500000000004|3.259400000000002|4.44|2|1|0.3333333333333333|4|3|2|21|2|0.9231424225720412|0.5195173408713344|3.8390954933691823|-0.4587327255745904|1|0|False|1|1
51753|2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine|CN(C)CCSC1c2ccccc2CSc2ccccc21|21|315.50700000000006|4.676500000000004|3.24|3|0|0.3333333333333333|4|3|2|21|2|0.8065203130887565|0.5354819441595828|3.0015870444410613|-0.8071688997381142|1|0|False|1|1
51754|1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;nitric acid|Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1|30|455.4100000000001|7.299200000000004|27.05|4|0|0.125|8|4|4|30|2|0.2789962154102906|0.5295774535585789|2.865089865895312|-1.0352255664890568|0|0|False|1|1
51755|1-[2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole|Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1|30|455.4100000000001|7.299200000000004|27.05|4|0|0.125|8|4|4|30|2|0.2789962154102906|0.5295774535585789|2.865089865895312|-1.0352255664890568|0|0|False|1|1
51756|1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;chloride|COc1cc(I)c(CC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1OC|26|468.3110000000003|1.9940999999999995|50.890000000000015|4|1|0.35|6|3|2|26|0|0.6597033737816129|0.7889831324975625|3.217806307166507|0.1327649777766923|1|0|False|1|1
51757|1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1cc(I)c(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC|26|467.30300000000034|3.913500000000002|49.28|5|0|0.35|6|3|2|26|0|0.6050795302335713|0.6913114275542451|2.6150946106438493|0.2493833880425|1|0|False|1|1
51762|N-(3,4-dimethyl-2,6-dinitrophenyl)-N-pentan-3-ylnitramide|CCC(CC)N(c1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-])[N+](=O)[O-]|23|326.3090000000001|3.3065400000000027|132.66|6|0|0.5384615384615384|7|1|1|23|0|0.5539678527474907|0.3999269423334188|3.24807510543798|-0.7393363346643826|1|0|False|1|1
51763|2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;hydrochloride|Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1|15|245.113|1.9467|62.44|4|3|0.2222222222222222|1|2|1|15|0|0.662396812585478|0.3523946449519878|2.7496463056171034|-0.7125840443707201|1|0|False|1|1
51764|3,5-dibromo-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide|CCN1CCCC1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC|23|450.1710000000001|3.4429000000000025|50.80000000000001|4|1|0.5625|6|2|1|23|2|0.7221116210795749|0.5632992389554657|2.947719766970117|-0.5966240107296172|1|0|False|1|1
51766|3,5-dibromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide|CCN1CCCC1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC|23|450.1710000000001|3.4429000000000025|50.80000000000001|4|1|0.5625|6|2|1|23|2|0.7221116210795749|0.5632992389554657|2.947719766970117|-0.5966240107296172|1|0|False|1|1
51768|3-bromo-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide|CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC|22|371.2750000000001|2.680400000000001|50.80000000000001|4|1|0.5625|6|2|1|22|2|0.835602403925724|0.5339220446139532|2.7516198707290656|-0.6828908914306772|1|0|False|1|1
51795|(4-methoxyphenyl)-[2-(2,4,6-trimethylphenyl)-1-benzofuran-3-yl]methanone|COc1ccc(C(=O)c2c(-c3c(C)cc(C)cc3C)oc3ccccc23)cc1|28|370.448|6.264660000000005|39.44|3|0|0.16|4|4|4|28|0|0.3977676148571519|0.483129290059238|2.182706278839877|-0.0292178879818535|0|0|False|1|1
51796|(4-hydroxyphenyl)-[2-(2,4,6-trimethylphenyl)-1-benzofuran-4-yl]methanone|Cc1cc(C)c(-c2cc3c(C(=O)c4ccc(O)cc4)cccc3o2)c(C)c1|27|356.4210000000001|5.961660000000005|50.44|3|1|0.125|3|4|4|27|0|0.4606757302134522|0.576030313993604|2.2569162452388305|0.0777128497806704|0|0|False|1|1
51797|(4-hydroxyphenyl)-[2-(2,4,6-trimethylphenyl)-1-benzofuran-3-yl]methanone|Cc1cc(C)c(-c2oc3ccccc3c2C(=O)c2ccc(O)cc2)c(C)c1|27|356.4210000000001|5.9616600000000055|50.44|3|1|0.125|3|4|4|27|0|0.4606757302134521|0.576030313993604|2.256734059004014|0.2154729638001148|0|0|False|1|1
51798|(4-hydroxy-3,5-diiodophenyl)-[2-(2,4,6-trimethylphenyl)-1-benzofuran-3-yl]methanone|Cc1cc(C)c(-c2oc3ccccc3c2C(=O)c2cc(I)c(O)c(I)c2)c(C)c1|29|608.2130000000001|7.170860000000006|50.44|3|1|0.125|3|4|4|29|0|0.1984010972560095|0.5758901235323264|2.6976991522904576|0.0982696712427276|0|0|False|1|1
51799|(3,5-dibromo-4-hydroxyphenyl)-[2-(2,4,6-trimethylphenyl)-1-benzofuran-3-yl]methanone|Cc1cc(C)c(-c2oc3ccccc3c2C(=O)c2cc(Br)c(O)c(Br)c2)c(C)c1|29|514.2130000000002|7.486660000000006|50.44|3|1|0.125|3|4|4|29|0|0.2885688937383337|0.6049273369593912|2.557851267675071|0.1995472834828311|0|0|False|1|1
51814|9-cyclohexyl-2-propoxypurin-6-amine|CCCOc1nc(N)c2ncn(C3CCCCC3)c2n1|20|275.35599999999994|2.702500000000001|78.85000000000001|6|1|0.6428571428571429|4|3|2|20|0|0.9276694587211404|0.6829413899924666|2.4259155301394486|-0.5310237767839352|1|0|False|1|1
51818|benzo[c]acridin-7-ylmethanol|OCc1c2ccccc2nc2c1ccc1ccccc12|20|259.308|4.033500000000003|33.120000000000005|2|1|0.0555555555555555|1|4|4|20|0|0.4132696110892492|0.3298683793904383|1.9896120144266387|-0.0403576464104099|1|0|False|1|1
51821|1,3-dichloro-5-(2,4-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2ccc(Cl)cc2Cl)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.7811040697539262|-1.0039266571607564|0|0|False|1|1
51822|1,2,3-trichloro-4-(2,6-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)cccc2Cl)c(Cl)c1Cl|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.041866581840557|-0.6073960913523588|0|0|False|1|1
51823|1,4-bis(4-phenoxyanilino)anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Nc3ccc(Oc4ccccc4)cc3)ccc(Nc3ccc(Oc4ccccc4)cc3)c21|44|574.6360000000002|9.533799999999998|76.66000000000001|6|2|0.0|8|7|6|44|0|0.1882320642877029|0.4698589798954101|2.163615105207363|-0.2584370985670227|0|1|True|1|1
51832|4-decan-2-ylbenzenesulfonic acid|CCCCCCCCC(C)c1ccc(S(=O)(=O)O)cc1|20|298.448|4.787400000000004|54.370000000000005|2|1|0.625|9|1|1|20|2|0.526641291257054|0.3073113650731458|2.3783799851919145|0.059525696784115|1|0|False|1|1
51834|4-decan-5-ylbenzenesulfonic acid|CCCCCC(CCCC)c1ccc(S(=O)(=O)O)cc1|20|298.448|4.787400000000004|54.370000000000005|2|1|0.625|9|1|1|20|2|0.526641291257054|0.3073113650731458|2.48104543973737|0.16400729194936|1|0|False|1|1
51835|3-acetyl-5-bromo-1,3-benzoxazol-2-one|CC(=O)n1c(=O)oc2ccc(Br)cc21|14|256.055|2.0171|52.21|4|0|0.1111111111111111|0|2|2|14|0|0.7240213011257955|0.4260218267860937|2.553587873141531|-0.8003710847561998|1|0|False|1|1
51836|5-chloro-3-[phenyl(piperidin-1-yl)methyl]-1,3-benzoxazol-2-one|O=c1oc2ccc(Cl)cc2n1C(c1ccccc1)N1CCCCC1|24|342.82600000000025|4.280700000000003|38.38|4|0|0.3157894736842105|3|4|3|24|2|0.7126789819601071|0.5837426593282246|2.892184446337948|-1.066575608098046|1|0|False|1|1
51837|dibutyl-(2-ethoxy-2-oxo-1-phenylethyl)azanium;chloride|CCCC[NH+](CCCC)C(C(=O)OCC)c1ccccc1|21|292.443|2.775900000000001|30.74|2|1|0.6111111111111112|10|1|1|21|2|0.6722821271034831|0.2345583302652126|3.683656469708765|-0.1652216547423619|1|0|False|1|1
51839|dibutyl-[carboxy(phenyl)methyl]azanium;chloride|CCCC[NH+](CCCC)C(C(=O)O)c1ccccc1|19|264.389|2.2974|41.74|1|2|0.5625|9|1|1|19|2|0.7183840027664865|0.2313760055186662|3.7738597067515673|0.0362285092499052|1|0|False|1|1
51840|2-(dibutylamino)-2-phenylacetic acid|CCCCN(CCCC)C(C(=O)O)c1ccccc1|19|263.381|3.714500000000002|40.540000000000006|2|1|0.5625|9|1|1|19|2|0.7379630565196212|0.274419186076362|2.4626315500026568|-0.6108473937987787|1|0|False|1|1
51841|2-(2,4-dichlorophenyl)sulfinylacetic acid|O=C(O)CS(=O)c1ccc(Cl)cc1Cl|14|253.106|2.1856|54.37|2|1|0.125|3|1|1|14|2|0.8977080929789818|0.3083444005380397|2.954167024594865|-0.8635850204991428|1|0|False|1|1
51842|2-(2-ethoxy-2-oxo-1-phenylethoxy)ethyl-diethylazanium;chloride|CCOC(=O)C(OCC[NH+](CC)CC)c1ccccc1|20|280.388|1.2321000000000006|39.97|3|1|0.5625|9|1|1|20|2|0.6917441863367257|0.331426505474699|3.718949360816291|-0.37235608948773|1|0|False|1|1
51845|2-(3,5-diiodophenyl)-2-(4-hydroxy-3,5-diiodophenoxy)acetic acid;2-(2-hydroxyethylamino)ethanol|O=C(O)C(Oc1cc(I)c(O)c(I)c1)c1cc(I)cc(I)c1|22|747.83|5.0153000000000025|66.76|3|2|0.0714285714285714|4|2|2|22|2|0.4322626152386549|0.5733830071829965|3.5192717996836897|-0.1097046877067726|0|0|False|1|1
51846|2-(3,5-diiodophenyl)-2-(4-hydroxy-3,5-diiodophenoxy)acetic acid|O=C(O)C(Oc1cc(I)c(O)c(I)c1)c1cc(I)cc(I)c1|22|747.83|5.0153000000000025|66.76|3|2|0.0714285714285714|4|2|2|22|2|0.4322626152386549|0.5733830071829965|3.5192717996836897|-0.1097046877067726|0|0|False|1|1
51847|5-(2,2-diphenylacetyl)oxypentyl-diethylazanium;chloride|CC[NH+](CC)CCCCCOC(=O)C(c1ccccc1)c1ccccc1|26|354.514|3.4567000000000023|30.74|2|1|0.4347826086956521|11|2|2|26|0|0.4948217364487013|0.3434377825925311|2.9294904125405843|-0.2038905138845884|1|0|False|1|1
51849|[1-(carboxymethylsulfanyl)-2-phenylethylidene]azanium;chloride|[NH2+]=C(Cc1ccccc1)SCC(=O)O|14|210.278|0.2044999999999996|62.89|2|2|0.2|4|1|1|14|0|0.5511661051976544|0.3113623587386223|2.787713721786813|-0.4508286752975713|1|0|False|1|1
51850|2-(2-phenylethanimidoyl)sulfanylacetic acid|N=C(Cc1ccccc1)SCC(=O)O|14|209.26999999999992|2.02417|61.150000000000006|3|2|0.2|4|1|1|14|0|0.5888139611651841|0.3941227914187808|2.424120822378528|-0.3203736566052142|1|0|False|1|1
51851|2-[4-[(4-methylacridin-9-yl)amino]phenyl]acetic acid;hydrate|Cc1cccc2c(Nc3ccc(CC(=O)O)cc3)c3ccccc3nc12|26|342.3980000000001|5.067120000000003|62.22|3|2|0.0909090909090909|4|4|4|26|0|0.5084931162745763|0.6360916640183274|1.9762104125405813|-0.8123971553436689|0|0|True|1|1
51852|2-[4-[(4-methylacridin-9-yl)amino]phenyl]acetic acid|Cc1cccc2c(Nc3ccc(CC(=O)O)cc3)c3ccccc3nc12|26|342.3980000000001|5.067120000000003|62.22|3|2|0.0909090909090909|4|4|4|26|0|0.5084931162745763|0.6360916640183274|1.9762104125405813|-0.8123971553436689|0|0|True|1|1
51853|2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetohydrazide|CC(Cc1cccc(C(F)(F)F)c1)NCC(=O)NN|19|275.27399999999994|1.2158999999999998|67.15|3|3|0.4166666666666667|5|1|1|19|2|0.4297824792191713|0.3916631684140053|2.639218982769666|-1.3830883026695209|1|0|False|1|1
51858|1-[4-(2-chloroacetyl)naphthalen-1-yl]oxypropan-2-one|CC(=O)COc1ccc(C(=O)CCl)c2ccccc12|19|276.719|3.2291000000000016|43.370000000000005|3|0|0.2|5|2|2|19|0|0.6219548231622567|0.4741454918911729|2.081656200418568|-0.5231470970167527|1|0|False|1|1
51859|1-[4-(2,3-dihydroxypropoxy)naphthalen-1-yl]ethanone|CC(=O)c1ccc(OCC(O)CO)c2ccccc12|19|260.289|1.7744|66.76|4|2|0.2666666666666666|5|2|2|19|2|0.8040537095599348|0.7050652467309346|2.4034118112508427|0.1432009357228436|1|0|False|1|1
51860|2-ethoxy-1-[4-(2-hydroxypropoxy)naphthalen-1-yl]ethanone|CCOCC(=O)c1ccc(OCC(C)O)c2ccccc12|21|288.343|2.818600000000001|55.760000000000005|4|1|0.3529411764705882|7|2|2|21|2|0.7959712715903091|0.7099459262690226|2.5477696378965096|-0.3226348258967509|1|0|False|1|1
51861|1-[4-(3-hydroxybutoxy)naphthalen-1-yl]ethanone|CC(=O)c1ccc(OCCC(C)O)c2ccccc12|19|258.317|3.1921000000000017|46.53|3|1|0.3125|5|2|2|19|2|0.8376884063520209|0.5645389156847416|2.3969746559533096|0.1270452825348684|1|0|False|1|1
51862|1-[4-(4-hydroxybut-2-ynoxy)naphthalen-1-yl]ethanone|CC(=O)c1ccc(OCC#CCO)c2ccccc12|19|254.285|2.4169|46.53|3|1|0.1875|3|2|2|19|0|0.675566995524567|0.5166304225608807|2.2527335589091333|-0.1872410512141051|1|0|False|1|1
51863|2-hydroxy-1-[4-(2-hydroxypropoxy)naphthalen-1-yl]ethanone|CC(O)COc1ccc(C(=O)CO)c2ccccc12|19|260.289|1.7744|66.76|4|2|0.2666666666666666|5|2|2|19|2|0.8040537095599348|0.7050652467309346|2.553843741584659|0.2328224475996963|1|0|False|1|1
51864|1-[4-(2-methoxyacetyl)naphthalen-1-yl]oxybutan-2-one|CCC(=O)COc1ccc(C(=O)COC)c2ccccc12|21|286.327|3.026800000000001|52.60000000000001|4|0|0.2941176470588235|7|2|2|21|0|0.7341134758364622|0.5872570547313285|2.1252138942261727|-0.2638343902084904|1|0|False|1|1
51865|1-(4-acetylnaphthalen-1-yl)oxybutan-2-one|CCC(=O)COc1ccc(C(C)=O)c2ccccc12|19|256.301|3.4003000000000023|43.370000000000005|3|0|0.25|5|2|2|19|0|0.7699347541252319|0.4644268510529149|1.991700612610149|-0.1886939410857368|1|0|False|1|1
51886|2-(phenylcarbamoyloxy)propanoic acid|CC(OC(=O)Nc1ccccc1)C(=O)O|15|209.201|1.7082|75.63|3|2|0.2|3|1|1|15|2|0.7940351681365769|0.3796582960032225|2.156637690661361|-0.6288997991154868|1|0|False|1|1
51888|2-[(3-chlorophenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)Nc1cccc(Cl)c1|18|271.76800000000003|1.8132|42.77|2|2|0.4615384615384615|6|1|1|18|0|0.8287764919891488|0.3254626020105179|3.211162195222684|-1.2512163993045893|1|0|False|1|1
51892|dibutyl-[2-hydroxy-3-(phenylcarbamoyloxy)propyl]azanium;chloride|CCCC[NH+](CCCC)CC(O)COC(=O)Nc1ccccc1|23|323.457|2.0811|63.00000000000001|3|3|0.6111111111111112|11|1|1|23|2|0.5841498105920782|0.3108510669980488|3.658222962236387|-0.3351399996942421|1|0|False|1|1
51895|[2-hydroxy-3-(phenylcarbamoyloxy)propyl]-bis(2-methylpropyl)azanium;chloride|CC(C)C[NH+](CC(C)C)CC(O)COC(=O)Nc1ccccc1|23|323.457|1.7929|63.00000000000001|3|3|0.6111111111111112|9|1|1|23|2|0.6491687630525597|0.3574984794714309|3.714071415321764|-0.3693815238883507|1|0|False|1|1
51898|[2-hydroxy-3-(phenylcarbamoyloxy)propyl]-dipropylazanium;chloride|CCC[NH+](CCC)CC(O)COC(=O)Nc1ccccc1|21|295.403|1.3009|63.00000000000001|3|3|0.5625|9|1|1|21|2|0.6433422625340663|0.3439162977008556|3.7549876300738223|-0.3942875415824556|1|0|False|1|1
51917|2-phenyl-2-piperidin-1-ylacetamide|NC(=O)C(c1ccccc1)N1CCCCC1|16|218.29999999999995|1.6989|46.330000000000005|2|1|0.4615384615384615|3|2|1|16|2|0.8389718889497617|0.2839183923367677|2.2463157603145145|-1.1231046280617871|1|0|False|1|1
51920|4-acetamido-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)benzamide|CC(=O)Nc1ccc(C(=O)Nc2c(N)n(C)c(=O)n(C)c2=O)cc1|24|331.33200000000005|-0.1230999999999995|128.22|7|3|0.2|3|2|2|24|0|0.7219372948372048|0.48446075531728|2.104203236682327|-1.1936744490848126|1|0|False|1|1
51921|N-[4-acetamido-3-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide|CC(=O)Nc1ccc(NC(=O)CCl)cc1NC(=O)CCl|20|318.1600000000001|1.9996|87.30000000000001|3|3|0.25|5|1|1|20|0|0.7257387827928472|0.4159786031054531|2.094951692827335|-1.5659595340498902|1|0|False|1|1
51922|N-[4-acetamido-3-[(2-iodoacetyl)amino]phenyl]-2-iodoacetamide|CC(=O)Nc1ccc(NC(=O)CI)cc1NC(=O)CI|20|501.06200000000007|2.3920000000000003|87.30000000000001|3|3|0.25|5|1|1|20|0|0.4283263823451601|0.4651106243061194|2.415623487699129|-1.3792572922483903|0|0|False|1|1
51923|N-(2,4-dibromophenyl)-2-iodoacetamide|O=C(CI)Nc1ccc(Br)cc1Br|13|418.854|3.5851000000000006|29.1|1|1|0.125|2|1|1|13|0|0.5769806460631505|0.2405058781541222|2.2152894203384967|-1.420789978611923|1|0|False|1|1
51924|N-(2,6-dichlorophenyl)-2-(methylamino)acetamide|CNCC(=O)Nc1c(Cl)cccc1Cl|14|233.098|2.1513|41.13|2|2|0.2222222222222222|3|1|1|14|0|0.8392650079829145|0.2850337640359923|1.8804170229391024|-1.315455705635843|1|0|False|1|1
51925|N-(2,6-dichlorophenyl)-2-pyrrolidin-2-ylacetamide|O=C(CC1CCCN1)Nc1c(Cl)cccc1Cl|17|273.163|3.0740000000000007|41.13|2|2|0.4166666666666667|3|2|1|17|2|0.8881673862504014|0.3005058026917775|2.583090806606068|-0.7311064261127531|1|0|False|1|1
51927|2-iodo-N-(2,4,6-trichlorophenyl)acetamide|O=C(CI)Nc1c(Cl)cc(Cl)cc1Cl|14|364.3970000000001|4.020300000000001|29.1|1|1|0.125|2|1|1|14|0|0.6232932803346267|0.23148409298226|2.267528402739956|-1.325132529593857|1|0|False|1|1
51928|[4-[2-(3-methylbutoxy)-2-oxoethyl]phenyl]azanium;chloride|CC(C)CCOC(=O)Cc1ccc([NH3+])cc1|16|222.308|1.6917999999999995|53.94|2|1|0.4615384615384615|5|1|1|16|0|0.7707306312225654|0.3196354896662778|2.7974337900336472|-0.1212593609591562|1|0|True|1|1
51930|(2-oxo-2-pentan-3-yloxy-1-phenylethyl)azanium;chloride|CCC(CC)OC(=O)C([NH3+])c1ccccc1|16|222.308|1.7013999999999996|53.94|2|1|0.4615384615384615|5|1|1|16|2|0.7708743835406828|0.3196906087725019|3.2748057420718863|0.2052484121400125|1|0|False|1|1
51932|2-(1H-benzimidazol-2-ylsulfonyl)acetic acid|O=C(O)CS(=O)(=O)c1nc2ccccc2[nH]1|16|240.24000000000004|0.4212000000000001|100.12|4|2|0.1111111111111111|3|2|2|16|0|0.8094105903063654|0.6091897156504242|2.3510306431805006|-1.075889000842825|1|0|False|1|1
51934|2-(2-chloronaphthalen-1-yl)oxyacetic acid|O=C(O)COc1c(Cl)ccc2ccccc12|16|236.654|2.9566000000000017|46.53|2|1|0.0833333333333333|3|2|2|16|0|0.8913314224281662|0.4156509504642359|1.8017546291944857|-0.7351539546149564|1|0|False|1|1
51938|(4-chlorophenyl)methyl-[3-[[2-[3-[(4-chlorophenyl)methyl-diethylazaniumyl]propylamino]-2-oxoacetyl]amino]propyl]-diethylazanium;dichloride|CC[N+](CC)(CCCNC(=O)C(=O)NCCC[N+](CC)(CC)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1|38|565.6300000000003|5.419400000000006|58.2|2|2|0.5333333333333333|16|2|2|38|0|0.1623370770123949|0.4260314563300914|2.985394932258325|-0.4068343240825999|0|0|False|1|1
51939|(4-chlorophenyl)methyl-[3-[[2-[3-[(4-chlorophenyl)methyl-diethylazaniumyl]propylamino]-2-oxoacetyl]amino]propyl]-diethylazanium|CC[N+](CC)(CCCNC(=O)C(=O)NCCC[N+](CC)(CC)Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1|38|565.6300000000003|5.419400000000006|58.2|2|2|0.5333333333333333|16|2|2|38|0|0.1623370770123949|0.4260314563300914|2.985394932258325|-0.4068343240825999|0|0|False|1|1
51947|trimethyl-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]azanium;bromide|COc1cc(C(=O)NCC[N+](C)(C)C)cc(OC)c1OC|21|297.37500000000006|1.1484|56.790000000000006|4|1|0.5333333333333333|7|1|1|21|0|0.767120970071039|0.4965453547991668|2.1842166973552466|-0.1195485535529952|1|0|False|1|1
51948|trimethyl-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]azanium|COc1cc(C(=O)NCC[N+](C)(C)C)cc(OC)c1OC|21|297.37500000000006|1.1484|56.790000000000006|4|1|0.5333333333333333|7|1|1|21|0|0.767120970071039|0.4965453547991668|2.1842166973552466|-0.1195485535529952|1|0|False|1|1
51951|2,4-bis(2-methylphenoxy)aniline|Cc1ccccc1Oc1ccc(N)c(Oc2ccccc2C)c1|23|305.37700000000007|5.470240000000004|44.48|3|1|0.1|4|3|3|23|0|0.6499168646902955|0.6320468353468883|1.8391439687780304|-0.4349370791361435|0|0|False|1|1
51952|N-methyl-N,4-bis(phenylsulfanylmethyl)aniline|CN(CSc1ccccc1)c1ccc(CSc2ccccc2)cc1|24|351.54|6.164900000000005|3.24|3|0|0.1428571428571428|7|3|3|24|0|0.3703017633276177|0.6267897551036645|2.170420669645491|-0.935594768006121|0|0|True|1|1
51955|4-(2-methoxyethyliminomethyl)-N,N-dimethylaniline|COCCN=Cc1ccc(N(C)C)cc1|15|206.289|1.8179|24.83|3|0|0.4166666666666667|5|1|1|15|0|0.5420100669012873|0.2676636111313829|2.266774877045675|-1.1292175695588598|1|0|False|1|1
51956|1,2,4-trichloro-5-(sulfinylamino)benzene|O=S=Nc1cc(Cl)c(Cl)cc1Cl|12|242.514|3.674900000000001|29.43|2|0|0.0|1|1|1|12|0|0.6909243640978546|0.1913551724040111|3.0264405998693764|-0.789552772984|1|0|False|1|1
51960|1-(1,2,8-trihydroxyanthracen-9-yl)ethanone|CC(=O)c1c2c(O)cccc2cc2ccc(O)c(O)c12|20|268.268|3.312400000000001|77.76|4|3|0.0625|1|3|3|20|0|0.3592390007612543|0.5795615316781386|2.5337854457410884|0.6963356201381099|1|0|True|1|1
51963|1-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-methoxyethanone|COCC(=O)c1ccc(OCC(C)O)c2ccccc12|20|274.316|2.4285000000000005|55.760000000000005|4|1|0.3125|6|2|2|20|2|0.8219341325498944|0.6978505943929995|2.509769690486621|-0.1975645756144885|1|0|False|1|1
51967|1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium;dichloride|CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1|18|242.366|2.748600000000001|7.76|0|0|0.375|5|2|2|18|0|0.7123012166458879|0.1817398626385995|2.8757308106072994|-0.0806200678336055|1|0|False|1|1
51970|N-[(4-chlorophenyl)sulfanylmethyl]-3-nitroaniline|O=[N+]([O-])c1cccc(NCSc2ccc(Cl)cc2)c1|19|294.763|4.409900000000002|55.17|4|1|0.0769230769230769|5|2|2|19|0|0.3839685920366581|0.7132642538676232|2.21605663583221|-1.7551797597123688|1|0|False|1|1
51971|N-(4-methylphenyl)acridin-9-amine|Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|22|284.3620000000001|5.440020000000003|24.92|2|1|0.05|2|4|4|22|0|0.4956773035543493|0.3404489481277262|1.6826488009737393|-0.7792450267923954|0|0|True|1|1
51972|1-[4-(acridin-9-ylamino)phenyl]ethanone|CC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|24|312.372|5.334200000000004|41.99|3|1|0.0476190476190476|3|4|4|24|0|0.4102412111768434|0.5275164483911554|1.7808367600339745|-0.6904689612054082|0|0|True|1|1
51973|1-(4-acetylnaphthalen-1-yl)oxyhexan-2-one|CCCCC(=O)COc1ccc(C(C)=O)c2ccccc12|21|284.355|4.180500000000004|43.370000000000005|3|0|0.3333333333333333|7|2|2|21|0|0.7162636985907063|0.4830932735725917|1.994069696051465|-0.1070417707441904|1|0|False|1|1
51974|1-(4-acetylnaphthalen-1-yl)oxypentan-2-one|CCCC(=O)COc1ccc(C(C)=O)c2ccccc12|20|270.328|3.790400000000002|43.370000000000005|3|0|0.2941176470588235|6|2|2|20|0|0.7499553132640291|0.4763135113962935|1.9931603008859435|-0.1430622176570999|1|0|False|1|1
51975|1-(4-acetylnaphthalen-1-yl)oxypentan-3-one|CCC(=O)CCOc1ccc(C(C)=O)c2ccccc12|20|270.32800000000003|3.790400000000002|43.370000000000005|3|0|0.2941176470588235|6|2|2|20|0|0.7499553132640291|0.4763135113962935|2.020081180006823|-0.0895466256537999|1|0|False|1|1
51976|1-(6-acetylnaphthalen-2-yl)oxypropan-2-one|CC(=O)COc1ccc2cc(C(C)=O)ccc2c1|18|242.274|3.010200000000002|43.370000000000005|3|0|0.2|4|2|2|18|0|0.7739091572717928|0.4452938304743354|1.831127118299607|-0.5001640295366387|1|0|False|1|1
51977|[4-[cyano-(4-fluorophenyl)methyl]phenyl]azanium;chloride|N#CC(c1ccc([NH3+])cc1)c1ccc(F)cc1|17|227.262|2.3545800000000003|51.43|1|1|0.0714285714285714|2|2|2|17|2|0.8407749666621125|0.3241132058295383|3.351318691221453|-0.8948679989672998|1|0|False|1|1
51978|2-(4-aminophenyl)-2-(4-fluorophenyl)acetonitrile|N#CC(c1ccc(N)cc1)c1ccc(F)cc1|17|226.254|3.0633800000000013|49.81|2|1|0.0714285714285714|2|2|2|17|2|0.7998626867993791|0.3877354687631231|2.48670426814453|-0.9071497340493412|1|0|False|1|1
51979|[4-[cyano-(4-methoxyphenyl)methyl]phenyl]azanium;chloride|COc1ccc(C(C#N)c2ccc([NH3+])cc2)cc1|18|239.29800000000003|2.22408|60.66|2|1|0.1333333333333333|3|2|2|18|2|0.8923303185053384|0.4393772845066452|3.249989085146568|-0.4255257171804944|1|0|False|1|1
51980|2-(4-aminophenyl)-2-(4-methoxyphenyl)acetonitrile|COc1ccc(C(C#N)c2ccc(N)cc2)cc1|18|238.29|2.932880000000001|59.03999999999999|3|1|0.1333333333333333|3|2|2|18|2|0.8362063900678736|0.5393932661749645|2.436234334015346|-0.4371251336468666|1|0|False|1|1
51981|[4-[cyano-(4-methylphenyl)methyl]phenyl]azanium;chloride|Cc1ccc(C(C#N)c2ccc([NH3+])cc2)cc1|17|223.29900000000004|2.5239000000000003|51.43|1|1|0.1333333333333333|2|2|2|17|2|0.8352374716981402|0.3234261594042086|3.3235196527599147|-0.5980240108712881|1|0|False|1|1
51982|2-(4-aminophenyl)-2-(4-methylphenyl)acetonitrile|Cc1ccc(C(C#N)c2ccc(N)cc2)cc1|17|222.29100000000005|3.232700000000001|49.81|2|1|0.1333333333333333|2|2|2|17|2|0.7928952540102673|0.3865719930381058|2.4589052296829923|-0.6103057459533293|1|0|False|1|1
51983|4-(N-methylanilino)-3-oxo-2-phenylbutanenitrile|CN(CC(=O)C(C#N)c1ccccc1)c1ccccc1|20|264.32800000000003|2.999280000000001|44.1|3|0|0.1764705882352941|5|2|2|20|2|0.8334905718540183|0.469323304748782|2.558041538375573|-1.24709715437539|1|0|False|1|1
51987|2-iodo-N-(2-methylphenyl)acetamide|Cc1ccccc1NC(=O)CI|12|275.08899999999994|2.36852|29.1|1|1|0.2222222222222222|2|1|1|12|0|0.6512448037478739|0.2094281167791236|1.7797457572120337|-1.6067745004924|1|0|False|1|1
51989|4-[(6-chloro-10-hydroxy-2-methoxyacridin-9-ylidene)amino]-2-(piperidin-1-ylmethyl)phenol|COc1ccc2c(c1)c(=Nc1ccc(O)c(CN3CCCCC3)c1)c1ccc(Cl)cc1n2O|33|463.9650000000002|5.617700000000005|70.22|6|2|0.2692307692307692|4|5|4|33|0|0.3042806693580135|0.7844173591929982|2.810314081835367|-0.6405973162858547|0|1|True|1|1
51990|N-(5-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-dipropylpropane-1,3-diamine|CCCN(CCC)CCCNc1c2c(nc3c(Cl)cccc13)CCCC2|26|373.97200000000015|5.691000000000006|28.16|3|1|0.5909090909090909|9|3|2|26|0|0.571934185709574|0.4850064645932719|2.5077642586944293|-1.4346135686133|0|0|False|1|1
51991|4-methoxy-10H-acridin-9-one|COc1cccc2c(=O)c3ccccc3[nH]c12|17|225.247|2.6899000000000006|42.09|2|1|0.0714285714285714|1|3|3|17|0|0.6468189070682828|0.3786402338337133|1.816643347931608|0.1611859450226176|1|0|False|1|1
51992|7-methoxy-2,3,4,9a-tetrahydro-1H-acridin-9-one|COc1ccc2c(c1)C(=O)C1CCCCC1=N2|17|229.279|3.154200000000001|38.66|3|0|0.4285714285714285|1|3|1|17|2|0.7415624104744232|0.2471684294123722|2.993924440828989|0.1340025776053941|1|0|False|1|1
51998|N-(4-fluorophenyl)-7H-purin-6-amine|Fc1ccc(Nc2ncnc3nc[nH]c23)cc1|17|229.218|2.2356|66.49000000000001|4|2|0.0|2|3|3|17|0|0.7067624830498894|0.646879365641087|2.1975278126097866|-1.4459001988864468|1|0|False|1|1
52000|N-(2-methoxyphenyl)-7H-purin-6-amine|COc1ccccc1Nc1ncnc2nc[nH]c12|18|241.254|2.1051|75.72|5|2|0.0833333333333333|3|3|3|18|0|0.7340369092362306|0.7384178469736269|2.198075222798881|-1.0100733442606165|1|0|False|1|1
52003|[(4-chlorophenyl)-cyanomethyl]-trimethylazanium;iodide|C[N+](C)(C)C(C#N)c1ccc(Cl)cc1|14|209.7|2.6108800000000008|23.79|1|0|0.3636363636363636|2|1|1|14|2|0.6873935479375748|0.1568248911906903|3.238028147255988|-0.6364311894582785|1|0|False|1|1
52004|[(4-chlorophenyl)-cyanomethyl]-trimethylazanium|C[N+](C)(C)C(C#N)c1ccc(Cl)cc1|14|209.7|2.6108800000000008|23.79|1|0|0.3636363636363636|2|1|1|14|2|0.6873935479375748|0.1568248911906903|3.238028147255988|-0.6364311894582785|1|0|False|1|1
52005|2-(4-chlorophenyl)sulfonylethyl-trimethylazanium;bromide|C[N+](C)(C)CCS(=O)(=O)c1ccc(Cl)cc1|16|262.782|1.8199|34.14|2|0|0.4545454545454545|4|1|1|16|0|0.7760612665862516|0.2436801563354706|2.320214409414266|-1.0949400899381123|1|0|False|1|1
52006|2-(4-chlorophenyl)sulfonylethyl-trimethylazanium|C[N+](C)(C)CCS(=O)(=O)c1ccc(Cl)cc1|16|262.782|1.8199|34.14|2|0|0.4545454545454545|4|1|1|16|0|0.7760612665862516|0.2436801563354706|2.320214409414266|-1.0949400899381123|1|0|False|1|1
52007|3-[(4-chlorophenyl)carbamoylamino]propyl-trimethylazanium;iodide|C[N+](C)(C)CCCNC(=O)Nc1ccc(Cl)cc1|18|270.784|2.557800000000001|41.13|1|2|0.4615384615384615|5|1|1|18|0|0.626622750935378|0.2690503239556626|2.040077278425196|-1.2596788467466555|1|0|False|1|1
52008|3-[(4-chlorophenyl)carbamoylamino]propyl-trimethylazanium|C[N+](C)(C)CCCNC(=O)Nc1ccc(Cl)cc1|18|270.784|2.557800000000001|41.13|1|2|0.4615384615384615|5|1|1|18|0|0.626622750935378|0.2690503239556626|2.040077278425196|-1.2596788467466555|1|0|False|1|1
52011|[2-(3,4-dichloroanilino)-2-oxoethyl]-diethyl-methylazanium;iodide|CC[N+](C)(CC)CC(=O)Nc1ccc(Cl)c(Cl)c1|18|290.21400000000006|3.418300000000001|29.1|1|1|0.4615384615384615|5|1|1|18|0|0.8271516327261792|0.2503593107965655|2.4484125413765305|-1.3223582903805111|1|0|False|1|1
52012|[2-(3,4-dichloroanilino)-2-oxoethyl]-diethyl-methylazanium|CC[N+](C)(CC)CC(=O)Nc1ccc(Cl)c(Cl)c1|18|290.21400000000006|3.418300000000001|29.1|1|1|0.4615384615384615|5|1|1|18|0|0.8271516327261792|0.2503593107965655|2.4484125413765305|-1.3223582903805111|1|0|False|1|1
52015|diethyl-methyl-[2-(2-phenylpentanoyloxy)ethyl]azanium;iodide|CCCC(C(=O)OCC[N+](C)(CC)CC)c1ccccc1|21|292.443|3.5999000000000025|26.3|2|0|0.6111111111111112|9|1|1|21|2|0.513310834836596|0.2134955805238872|2.951615656868769|0.0875281735550714|1|0|False|1|1
52016|diethyl-methyl-[2-(2-phenylpentanoyloxy)ethyl]azanium|CCCC(C(=O)OCC[N+](C)(CC)CC)c1ccccc1|21|292.443|3.5999000000000025|26.3|2|0|0.6111111111111112|9|1|1|21|2|0.513310834836596|0.2134955805238872|2.951615656868769|0.0875281735550714|1|0|False|1|1
52019|diethyl-methyl-[3-(2-phenylbutanoyloxy)propyl]azanium;iodide|CCC(C(=O)OCCC[N+](C)(CC)CC)c1ccccc1|21|292.443|3.5999000000000025|26.3|2|0|0.6111111111111112|9|1|1|21|2|0.3947750379910958|0.2134955805238872|2.929101333261343|-0.126413777872838|1|0|False|1|1
52020|diethyl-methyl-[3-(2-phenylbutanoyloxy)propyl]azanium|CCC(C(=O)OCCC[N+](C)(CC)CC)c1ccccc1|21|292.443|3.5999000000000025|26.3|2|0|0.6111111111111112|9|1|1|21|2|0.3947750379910958|0.2134955805238872|2.929101333261343|-0.126413777872838|1|0|False|1|1
52021|diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium;chloride|CC[N+](C)(CC)C(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1|28|374.54800000000006|5.5403000000000056|20.23|1|1|0.3076923076923077|8|3|3|28|2|0.5132938152792427|0.3798155024149574|3.1038590771204824|0.0016306735611464|0|0|False|1|1
52022|diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium|CC[N+](C)(CC)C(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1|28|374.54800000000006|5.5403000000000056|20.23|1|1|0.3076923076923077|8|3|3|28|2|0.5132938152792427|0.3798155024149574|3.1038590771204824|0.0016306735611464|0|0|False|1|1
52023|diethyl-methyl-[2-(4-methyl-1-oxophthalazin-2-yl)ethyl]azanium;iodide|CC[N+](C)(CC)CCn1nc(C)c2ccccc2c1=O|20|274.38800000000003|2.19132|34.89|3|0|0.5|5|2|2|20|0|0.7834271909826571|0.4429366275298078|2.622617333852977|-1.1211165256130502|1|0|False|1|1
52024|diethyl-methyl-[2-(4-methyl-1-oxophthalazin-2-yl)ethyl]azanium|CC[N+](C)(CC)CCn1nc(C)c2ccccc2c1=O|20|274.38800000000003|2.19132|34.89|3|0|0.5|5|2|2|20|0|0.7834271909826571|0.4429366275298078|2.622617333852977|-1.1211165256130502|1|0|False|1|1
52027|(5-hydroxy-4-oxopyran-2-yl)methyl-dimethyl-octadecylazanium;iodide|CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(=O)c(O)co1|30|422.6740000000001|7.183300000000009|50.44|3|1|0.8076923076923077|19|1|1|30|0|0.1896011973659784|0.3493097840298787|2.73665774314543|0.5286345535066633|0|0|False|1|1
52028|(5-hydroxy-4-oxopyran-2-yl)methyl-dimethyl-octadecylazanium|CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(=O)c(O)co1|30|422.6740000000001|7.183300000000009|50.44|3|1|0.8076923076923077|19|1|1|30|0|0.1896011973659784|0.3493097840298787|2.73665774314543|0.5286345535066633|0|0|False|1|1
52031|trimethyl-[(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methyl]azanium;bromide|CC1(C[N+](C)(C)C)COC(c2ccccc2)(c2ccccc2)OC1|24|326.4600000000001|3.647000000000002|18.46|2|0|0.4285714285714285|4|3|2|24|0|0.7986684109607025|0.3263162768615834|2.9448565596461265|0.4228646310269834|1|0|False|1|1
52032|trimethyl-[(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methyl]azanium|CC1(C[N+](C)(C)C)COC(c2ccccc2)(c2ccccc2)OC1|24|326.4600000000001|3.647000000000002|18.46|2|0|0.4285714285714285|4|3|2|24|0|0.7986684109607025|0.3263162768615834|2.9448565596461265|0.4228646310269834|1|0|False|1|1
52035|diethyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium;iodide|CCN(C(=O)C[N+](C)(CC)CC)c1ccccc1|18|249.378|2.5259|20.31|1|0|0.5333333333333333|6|1|1|18|0|0.7094683900111716|0.1857620674525008|2.61249988439066|-1.101417365700344|1|0|False|1|1
52036|diethyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium|CCN(C(=O)C[N+](C)(CC)CC)c1ccccc1|18|249.378|2.5259|20.31|1|0|0.5333333333333333|6|1|1|18|0|0.7094683900111716|0.1857620674525008|2.61249988439066|-1.101417365700344|1|0|False|1|1
52037|diethyl-[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylazanium;iodide|CC[N+](C)(CC)CC(=O)NCc1ccco1|16|225.312|1.3821999999999997|42.24|2|1|0.5833333333333334|6|1|1|16|0|0.7432123336583331|0.3023869906648527|2.717805818005674|-1.0770717477569811|1|0|False|1|1
52038|diethyl-[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylazanium|CC[N+](C)(CC)CC(=O)NCc1ccco1|16|225.312|1.3821999999999997|42.24|2|1|0.5833333333333334|6|1|1|16|0|0.7432123336583331|0.3023869906648527|2.717805818005674|-1.0770717477569811|1|0|False|1|1
52042|(2-benzoyloxy-2-phenylethyl)-trimethylazanium;iodide|C[N+](C)(C)CC(OC(=O)c1ccccc1)c1ccccc1|21|284.379|3.2909000000000024|26.3|2|0|0.2777777777777778|5|2|2|21|2|0.6218800157802339|0.3450499780748123|2.537260641807851|0.1395506320378857|1|0|False|1|1
52043|(2-benzoyloxy-2-phenylethyl)-trimethylazanium|C[N+](C)(C)CC(OC(=O)c1ccccc1)c1ccccc1|21|284.379|3.2909000000000024|26.3|2|0|0.2777777777777778|5|2|2|21|2|0.6218800157802339|0.3450499780748123|2.537260641807851|0.1395506320378857|1|0|False|1|1
52046|N-(1-chloro-9H-fluoren-2-yl)-2,2,2-trifluoroacetamide|O=C(Nc1ccc2c(c1Cl)Cc1ccccc1-2)C(F)(F)F|21|311.68999999999994|4.412000000000001|29.1|1|1|0.1333333333333333|1|3|2|21|0|0.7082851112158449|0.2897073905548822|2.344207811413602|-0.8307735195853332|1|0|False|1|1
52047|N-(2-chlorofluoranthen-3-yl)acetamide|CC(=O)Nc1c(Cl)cc2c3c(cccc13)-c1ccccc1-2|21|293.75300000000004|5.099000000000003|29.1|1|1|0.0555555555555555|1|4|3|21|0|0.5196263254522352|0.3124811001342907|2.093990543509092|-0.7082464196826903|0|0|False|1|1
52049|N-(2,7-dichloro-9H-fluoren-4-yl)acetamide|CC(=O)Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1C2|19|292.165|4.5230000000000015|29.1|1|1|0.1333333333333333|1|3|2|19|0|0.7014817410040035|0.283637027519375|2.250801338299553|-0.6162575612126158|1|0|False|1|1
52051|N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetamide|CC(Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C|20|288.313|2.3142000000000005|32.34|2|1|0.5|5|1|1|20|2|0.9015328917504942|0.3045400115865263|2.567534976615585|-1.3889092457249703|1|0|False|1|1
52053|N,N-dipyridin-2-ylacetamide|CC(=O)N(c1ccccn1)c1ccccn1|16|213.24|2.1612|46.09|3|0|0.0833333333333333|2|2|2|16|0|0.7675190234024295|0.3819262947555754|2.265842455281444|-0.972623959103425|1|0|False|1|1
52054|2-iodo-N-(2-pyridin-2-ylethyl)acetamide;hydrate|O=C(CI)NCCc1ccccn1|13|290.104|1.1753|41.99|2|1|0.3333333333333333|4|1|1|13|0|0.6680108354320372|0.3119051485639362|2.13959276456184|-1.744641786949231|1|0|False|1|1
52055|2-iodo-N-(2-pyridin-2-ylethyl)acetamide|O=C(CI)NCCc1ccccn1|13|290.104|1.1753|41.99|2|1|0.3333333333333333|4|1|1|13|0|0.6680108354320372|0.3119051485639362|2.13959276456184|-1.744641786949231|1|0|False|1|1
52062|N-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-amine|Clc1ccc(C=NNc2nc3ccccc3s2)c(Cl)c1|20|322.22|5.049100000000001|37.28|4|1|0.0|3|3|3|20|0|0.5410985666340411|0.6767884844284554|2.109889004940509|-2.591597468576406|0|0|False|1|1
52065|2-[4-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]phenyl]ethene-1,1,2-tricarbonitrile|COc1ccc(C=NNc2ccc(C(C#N)=C(C#N)C#N)cc2)cc1OC|27|357.3730000000001|3.474140000000002|114.21999999999998|7|1|0.1|6|2|2|27|0|0.4807824290169593|0.647974548755613|2.5948826419999644|-0.4992004664531332|1|0|True|1|1
52066|4-(hydroxyiminomethyl)-2-iodo-6-methoxyphenol|COc1cc(C=NO)cc(I)c1O|13|293.06|1.8135|62.05|4|2|0.125|2|1|1|13|0|0.3782237168558234|0.4391861269715322|2.523061728030804|-0.2842316497032768|1|0|False|1|1
52067|[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]urea|COc1cc(C=NNC(N)=O)cc(I)c1O|16|335.101|1.0075999999999998|96.94|4|3|0.1111111111111111|3|1|1|16|0|0.4368474678706023|0.44043925767814|2.4033745934163093|-1.1638407950032497|1|0|True|1|1
52068|2,4,6-trichloro-3-hydroxybenzaldehyde|O=Cc1c(Cl)cc(Cl)c(O)c1Cl|12|225.458|3.1649000000000007|37.3|2|1|0.0|1|1|1|12|0|0.745518844925497|0.2370221706382436|2.702409055204363|0.3971350673410751|1|0|False|1|1
52069|2,4,6-trichloro-3-(hydroxyiminomethyl)phenol|ON=Cc1c(Cl)cc(Cl)c(O)c1Cl|13|240.473|3.1605000000000003|52.82000000000001|3|2|0.0|1|1|1|13|0|0.4499505834722477|0.3265982128200236|2.914320292995251|-0.0540615791675538|1|0|False|1|1
52070|8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7H-purine-2,6-dione|COc1ccc(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1|24|328.33200000000005|0.4148999999999998|106.3|8|2|0.2|4|3|3|24|0|0.5329862049289347|0.5777427731458887|2.4838227006605127|-1.2694664565593956|1|0|False|1|1
52077|5-acetamido-4-ethyl-2-prop-2-enoxybenzamide|C=CCOc1cc(CC)c(NC(C)=O)cc1C(N)=O|19|262.309|1.8711|81.41999999999999|3|2|0.2857142857142857|6|1|1|19|0|0.7677718813191279|0.4381261831612404|2.3333783552892235|-0.8485311876495474|1|0|False|1|1
52078|5-acetamido-N-butyl-2-prop-2-ynylbenzamide|C#CCc1ccc(NC(C)=O)cc1C(=O)NCCCC|20|272.348|2.3506|58.2|2|2|0.375|6|1|1|20|0|0.616665404885528|0.3537008618882039|2.237218452734096|-1.267930430981465|1|0|False|1|1
52079|5-acetamido-N-propyl-2-prop-2-ynylbenzamide|C#CCc1ccc(NC(C)=O)cc1C(=O)NCCC|19|258.3209999999999|1.9605|58.2|2|2|0.3333333333333333|5|1|1|19|0|0.7931543074885474|0.3435160713737488|2.24868562991505|-1.4393991817393843|1|0|False|1|1
52080|N-cyclohexyl-3,4,5-trimethoxy-N-prop-2-enylbenzamide|C=CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C1CCCCC1|24|333.42800000000017|3.673300000000003|48.0|4|0|0.5263157894736842|7|2|1|24|0|0.7143891021777647|0.4286248994635775|2.209906512371189|-0.7991143218186417|1|0|False|1|1
52081|N-cyclopenta-2,4-dien-1-yl-3,4,5-trimethoxy-N-prop-2-enylbenzamide|C=CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C1C=CC=C1|23|315.369|2.8352000000000013|48.0|4|0|0.2777777777777778|7|2|1|23|0|0.7260393289722347|0.4187059839263818|2.7334909748969096|-0.3149376021469955|1|0|False|1|1
52082|3,4-dimethoxy-N-prop-2-enylbenzamide|C=CCNC(=O)c1ccc(OC)c(OC)c1|16|221.256|1.6196|47.56|3|1|0.25|5|1|1|16|0|0.7684590063776424|0.3790665339673293|1.7121596641595218|-0.8535832296725561|1|0|False|1|1
52083|3,4,5-trimethoxy-N-phenyl-N-prop-2-enylbenzamide|C=CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1|24|327.38|3.545200000000002|48.0|4|0|0.2105263157894736|7|2|2|24|0|0.7298576492643479|0.6013810278741734|2.035196983094496|-0.9025743113228708|1|0|False|1|1
52084|2-butoxy-N-[2-(diethylamino)ethyl]benzamide|CCCCOc1ccccc1C(=O)NCCN(CC)CC|21|292.423|2.937100000000002|41.57|3|1|0.5882352941176471|10|1|1|21|0|0.6741748172720856|0.3106051760023204|1.8354092006146985|-1.4970997162374045|1|0|False|1|1
52085|2-butoxy-6-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide|CCCCOc1cccc(C)c1C(=O)NCCN1CCCC1|22|304.4340000000001|2.9995200000000013|41.57|3|1|0.6111111111111112|8|2|1|22|0|0.7507293145326454|0.3965246135944585|1.9721123681757664|-1.349069363022223|1|0|False|1|1
52086|3-butoxy-N-(2-pyrrolidin-1-ylethyl)benzamide|CCCCOc1cccc(C(=O)NCCN2CCCC2)c1|21|290.407|2.6911000000000014|41.57|3|1|0.5882352941176471|8|2|1|21|0|0.7484858903203666|0.3895779708178168|1.7360728764220816|-1.6504923232900433|1|0|False|1|1
52087|4-butoxy-N-(2-pyrrolidin-1-ylethyl)benzamide|CCCCOc1ccc(C(=O)NCCN2CCCC2)cc1|21|290.407|2.6911000000000014|41.57|3|1|0.5882352941176471|8|2|1|21|0|0.7484858903203666|0.3895779708178168|1.6754199129920693|-1.4545296561924717|1|0|False|1|1
52088|2-butoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide|CCCCOc1ccccc1C(=O)NCCCN1CCCC1|22|304.4340000000001|3.0812000000000017|41.57|3|1|0.6111111111111112|9|2|1|22|0|0.7128924191481153|0.3527011049703074|1.7681260014175262|-1.4608740514397096|1|0|False|1|1
52089|3,4,5-trimethoxy-N,N-bis(prop-2-enyl)benzamide|C=CCN(CC=C)C(=O)c1cc(OC)c(OC)c(OC)c1|21|291.347|2.526600000000001|48.0|4|0|0.3125|8|1|1|21|0|0.6905671940546022|0.3934484912194008|2.246545644723668|-0.6665802708138046|1|0|False|1|1
52090|3,4-dichloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide|O=C(NC(O)C(Cl)(Cl)Cl)c1ccc(Cl)c(Cl)c1|17|337.41700000000003|3.4118000000000004|49.33|2|2|0.2222222222222222|2|1|1|17|2|0.6417189131544528|0.3120800381037006|2.747678044368307|-1.0894718200995293|1|0|False|1|1
52091|dimethyl-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]azanium;chloride|COc1cc(C(=O)NCC[NH+](C)C)cc(OC)c1OC|20|283.348|-0.413299999999998|61.23|4|2|0.5|7|1|1|20|0|0.7138558124449957|0.4851483217080502|2.867102974878618|-0.299350148233895|1|0|False|1|1
52092|N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NCCN(C)C)cc(OC)c1OC|20|282.34000000000003|1.0038|60.03|5|1|0.5|7|1|1|20|0|0.8083597013061719|0.510366221755214|1.8305157953914384|-0.8086493456815947|1|0|False|1|1
52093|2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzamide|Cc1ccc(C(=O)NCCN2CCCC2)c(C)c1|18|246.354|2.12904|32.34|2|1|0.5333333333333333|4|2|1|18|0|0.882393490063036|0.2832252106479829|1.7002588649059422|-1.8814920278129392|1|0|False|1|1
52094|2-ethoxy-N-(2-pyrrolidin-1-ylethyl)benzamide|CCOc1ccccc1C(=O)NCCN1CCCC1|19|262.35299999999995|1.9109|41.57|3|1|0.5333333333333333|6|2|1|19|0|0.8512203564479486|0.3877040098589268|1.664084747720322|-1.8796738447284005|1|0|False|1|1
52095|2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide|COc1ccccc1C(=O)NCCN1CCCC1|18|248.3259999999999|1.5208|41.57|3|1|0.5|5|2|1|18|0|0.8587299875425677|0.3760472560947536|1.6003482662286004|-1.6621151817698665|1|0|False|1|1
52096|N-[(4-methylpyridin-3-yl)methyl]benzamide|Cc1ccncc1CNC(=O)c1ccccc1|17|226.279|2.3200200000000004|41.99|2|1|0.1428571428571428|3|2|2|17|0|0.8722720699617904|0.3979442281003427|1.6857067702236035|-1.289600241751424|1|0|False|1|1
52097|2-propoxy-N-(2-pyrrolidin-1-ylethyl)benzamide|CCCOc1ccccc1C(=O)NCCN1CCCC1|20|276.38|2.301|41.57|3|1|0.5625|7|2|1|20|0|0.830610734568553|0.3950979096365621|1.7319319757627891|-1.7342134524215804|1|0|False|1|1
52101|N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethyl-1-(4-methoxyphenyl)butane-1,4-diamine|CCN(CC)CCCC(Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12)c1ccc(OC)cc1|35|492.0630000000003|7.333800000000007|46.620000000000005|5|1|0.3448275862068966|11|4|4|35|2|0.2223578780940783|0.5800352389018393|2.8777395952471494|-0.8383637576488115|0|1|True|1|1
52104|N,N'-bis(3-chlorophenyl)hexanediamide|O=C(CCCCC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1|24|365.2600000000001|5.131000000000003|58.2|2|2|0.2222222222222222|7|2|2|24|0|0.6684593048239094|0.5537843426993848|1.697511537021693|-1.026662295798375|0|0|False|1|1
52108|2-amino-2-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]propanoic acid|CC(N)(C(=O)O)c1nc2ccc(N(CCCl)CCCl)cc2[nH]1|22|345.23|2.1054|95.24|4|3|0.4285714285714285|7|2|2|22|2|0.6682492236482249|0.698512127697665|3.41681104349073|-0.6188450409477363|1|0|False|1|1
52109|2-amino-2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid|Cn1c(C(C)(N)C(=O)O)nc2cc(N(CCCl)CCCl)ccc21|23|359.2570000000001|2.1158|84.38|5|2|0.4666666666666667|7|2|2|23|2|0.7400946140889103|0.8219095951181314|3.393945821560685|-0.7708217449825304|1|0|False|1|1
52111|(2S)-3-phenyl-2-(3-phenylprop-2-enoylamino)propanoic acid|O=C(C=Cc1ccccc1)NC(Cc1ccccc1)C(=O)O|22|295.3380000000001|2.5119|66.4|2|2|0.1111111111111111|6|2|2|22|2|0.8047230394073366|0.524031284067327|2.155520933600622|0.0163167208293863|1|0|False|1|1
52112|2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]propanedinitrile;prop-2-en-1-amine|COc1cc(C=C(C#N)C#N)cc(I)c1O|16|326.093|2.435960000000001|77.03999999999999|4|1|0.0909090909090909|2|1|1|16|0|0.6688428306850399|0.4611970408004288|2.7490679744538777|-0.4969784518400998|1|0|True|1|1
52113|2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]propanedinitrile|COc1cc(C=C(C#N)C#N)cc(I)c1O|16|326.093|2.435960000000001|77.03999999999999|4|1|0.0909090909090909|2|1|1|16|0|0.6688428306850399|0.4611970408004288|2.7490679744538777|-0.4969784518400998|1|0|True|1|1
52118|3-[[4-[3-[diethyl-[(2-methoxyphenyl)methyl]azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl-diethyl-[(2-methoxyphenyl)methyl]azanium;dichloride|CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC|44|606.8520000000004|4.996200000000005|76.66000000000001|6|2|0.5|20|3|2|44|0|0.1256369718080622|0.5863265696085337|3.4448469499957124|0.1803590789767068|0|0|True|1|1
52119|3-[[4-[3-[diethyl-[(2-methoxyphenyl)methyl]azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl-diethyl-[(2-methoxyphenyl)methyl]azanium|CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC|44|606.8520000000004|4.996200000000005|76.66000000000001|6|2|0.5|20|3|2|44|0|0.1256369718080622|0.5863265696085337|3.4448469499957124|0.1803590789767068|0|0|True|1|1
52122|methyl-(2-morpholin-4-ylethyl)-(2-oxo-1,2-diphenylethyl)-pyridin-2-ylazanium;iodide|C[N+](CCN1CCOCC1)(c1ccccn1)C(C(=O)c1ccccc1)c1ccccc1|31|416.5450000000001|3.975100000000003|42.43|4|0|0.3076923076923077|8|4|3|31|4|0.4115873499434681|0.6672096215033173|3.5140044772548125|-0.5045569769153483|1|0|False|1|1
52123|methyl-(2-morpholin-4-ylethyl)-(2-oxo-1,2-diphenylethyl)-pyridin-2-ylazanium|C[N+](CCN1CCOCC1)(c1ccccn1)C(C(=O)c1ccccc1)c1ccccc1|31|416.5450000000001|3.975100000000003|42.43|4|0|0.3076923076923077|8|4|3|31|4|0.4115873499434681|0.6672096215033173|3.5140044772548125|-0.5045569769153483|1|0|False|1|1
52134|benzyl(trimethyl)azanium;2-(2,4-dichlorophenoxy)acetate|O=C([O-])COc1ccc(Cl)cc1Cl|13|220.031|1.1220999999999997|49.36|3|0|0.125|3|1|1|13|0|0.7662977005963231|0.2933806520851724|2.375327222536299|-1.480440358281054|1|0|False|1|1
52135|benzyl(trimethyl)azanium;2-(2,4,5-trichlorophenoxy)acetate|O=C([O-])COc1cc(Cl)c(Cl)cc1Cl|14|254.476|1.7754999999999996|49.36|3|0|0.125|3|1|1|14|0|0.7726009395233688|0.308037675354846|2.5785953466069|-1.2182559806156212|1|0|False|1|1
52136|(2-bromophenyl)methyl-trimethylazanium;bromide|C[N+](C)(C)Cc1ccccc1Br|12|229.141|2.6553000000000013|0.0|0|0|0.4|2|1|1|12|0|0.6837097827355149|0.1842926085521556|2.3721232921770685|-0.2635645660017749|1|0|False|1|1
52137|(2-bromophenyl)methyl-trimethylazanium|C[N+](C)(C)Cc1ccccc1Br|12|229.141|2.6553000000000013|0.0|0|0|0.4|2|1|1|12|0|0.6837097827355149|0.1842926085521556|2.3721232921770685|-0.2635645660017749|1|0|False|1|1
52144|(2-anilino-2-oxoethyl)-diethyl-methylazanium;iodide|CC[N+](C)(CC)CC(=O)Nc1ccccc1|16|221.32400000000004|2.1114999999999995|29.1|1|1|0.4615384615384615|5|1|1|16|0|0.7580716038147778|0.2298846948158206|2.280103720103577|-0.87492550817995|1|0|False|1|1
52145|(2-anilino-2-oxoethyl)-diethyl-methylazanium|CC[N+](C)(CC)CC(=O)Nc1ccccc1|16|221.32400000000004|2.1114999999999995|29.1|1|1|0.4615384615384615|5|1|1|16|0|0.7580716038147778|0.2298846948158206|2.280103720103577|-0.87492550817995|1|0|False|1|1
52146|diethyl-[3-(3-hydroxy-4-methoxycarbonylanilino)-3-oxopropyl]-methylazanium;iodide|CC[N+](C)(CC)CCC(=O)Nc1ccc(C(=O)OC)c(O)c1|22|309.386|1.9938|75.63000000000001|4|2|0.5|7|1|1|22|0|0.5964661035568091|0.5359015884933369|2.5076044523627665|-0.4254032242101681|1|0|False|1|1
52147|diethyl-[3-(3-hydroxy-4-methoxycarbonylanilino)-3-oxopropyl]-methylazanium|CC[N+](C)(CC)CCC(=O)Nc1ccc(C(=O)OC)c(O)c1|22|309.386|1.9938|75.63000000000001|4|2|0.5|7|1|1|22|0|0.5964661035568091|0.5359015884933369|2.5076044523627665|-0.4254032242101681|1|0|False|1|1
52148|[3-(4-ethoxycarbonyl-3-hydroxyanilino)-3-oxopropyl]-trimethylazanium;iodide|CCOC(=O)c1ccc(NC(=O)CC[N+](C)(C)C)cc1O|21|295.359|1.6036999999999997|75.63|4|2|0.4666666666666667|6|1|1|21|0|0.6172810241729458|0.5255507890486696|2.285439499553048|-0.4729005983946713|1|0|False|1|1
52149|[3-(4-ethoxycarbonyl-3-hydroxyanilino)-3-oxopropyl]-trimethylazanium|CCOC(=O)c1ccc(NC(=O)CC[N+](C)(C)C)cc1O|21|295.359|1.6036999999999997|75.63|4|2|0.4666666666666667|6|1|1|21|0|0.6172810241729458|0.5255507890486696|2.285439499553048|-0.4729005983946713|1|0|False|1|1
52150|[3-(3-hydroxy-4-methoxycarbonylanilino)-3-oxopropyl]-trimethylazanium;iodide|COC(=O)c1ccc(NC(=O)CC[N+](C)(C)C)cc1O|20|281.332|1.2135999999999996|75.63|4|2|0.4285714285714285|5|1|1|20|0|0.628197252903107|0.5093490689501582|2.2996591916178524|-0.3541471635411648|1|0|False|1|1
52151|[3-(3-hydroxy-4-methoxycarbonylanilino)-3-oxopropyl]-trimethylazanium|COC(=O)c1ccc(NC(=O)CC[N+](C)(C)C)cc1O|20|281.332|1.2135999999999996|75.63|4|2|0.4285714285714285|5|1|1|20|0|0.628197252903107|0.5093490689501582|2.2996591916178524|-0.3541471635411648|1|0|False|1|1
52152|2-[4-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-2-hydroxybenzoyl]oxyethyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCOC(=O)c1ccc(NC(=O)C[N+](C)(CC)CC)cc1O|28|395.5440000000002|2.4603000000000006|75.63|4|2|0.6190476190476191|11|1|1|28|0|0.4457941646593648|0.43379813388834|3.0532555446626617|-0.3480293856663393|1|0|False|1|1
52153|2-[4-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-2-hydroxybenzoyl]oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(=O)c1ccc(NC(=O)C[N+](C)(CC)CC)cc1O|28|395.5440000000002|2.4603000000000006|75.63|4|2|0.6190476190476191|11|1|1|28|0|0.4457941646593648|0.43379813388834|3.0532555446626617|-0.3480293856663393|1|0|False|1|1
52154|[2-(4-ethoxycarbonyl-3-hydroxyanilino)-2-oxoethyl]-diethyl-methylazanium;iodide|CCOC(=O)c1ccc(NC(=O)C[N+](C)(CC)CC)cc1O|22|309.386|1.9938|75.63|4|2|0.5|7|1|1|22|0|0.5964661035568091|0.5359015884933368|2.526085547538777|-0.6046405075090227|1|0|False|1|1
52155|[2-(4-ethoxycarbonyl-3-hydroxyanilino)-2-oxoethyl]-diethyl-methylazanium|CCOC(=O)c1ccc(NC(=O)C[N+](C)(CC)CC)cc1O|22|309.386|1.9938|75.63|4|2|0.5|7|1|1|22|0|0.5964661035568091|0.5359015884933368|2.526085547538777|-0.6046405075090227|1|0|False|1|1
52156|3-(2-methylpropyl)-3-phenylazetidin-2-one|CC(C)CC1(c2ccccc2)CNC1=O|15|203.285|2.1003|29.1|1|1|0.4615384615384615|3|2|1|15|2|0.7488352896224334|0.2089128976644509|3.06704168422877|0.3523922041441467|1|0|False|1|1
52158|N-(4-chlorophenyl)-2-methylaziridine-1-carboxamide|CC1CN1C(=O)Nc1ccc(Cl)cc1|14|210.664|2.5760000000000005|32.11|1|1|0.3|1|2|1|14|4|0.7103444078482674|0.1868541168152471|2.324656574008433|-1.832468449188129|1|0|False|1|1
52163|3-[2-(furan-2-yl)ethyl]-3-methyl-3-azoniabicyclo[3.2.2]nonane;iodide|C[N+]1(CCc2ccco2)CC2CCC(CC2)C1|17|234.36299999999991|3.088700000000002|13.14|1|0|0.7333333333333333|3|4|1|17|0|0.7325293752411719|0.1536039928761399|3.849469857606242|-0.150087176638947|1|0|False|1|1
52164|3-[2-(furan-2-yl)ethyl]-3-methyl-3-azoniabicyclo[3.2.2]nonane|C[N+]1(CCc2ccco2)CC2CCC(CC2)C1|17|234.36299999999991|3.088700000000002|13.14|1|0|0.7333333333333333|3|4|1|17|0|0.7325293752411719|0.1536039928761399|3.849469857606242|-0.150087176638947|1|0|False|1|1
52168|1-benzyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(C(C)C)C(=O)NC(=O)N(Cc2ccccc2)C1=O|22|300.358|2.4835000000000003|66.48|3|1|0.3529411764705882|5|2|1|22|2|0.6708230701059256|0.4474662127195327|3.0105948896445778|-0.3461990964592408|1|0|False|1|1
52169|1-benzyl-5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(c2ccccc2)C(=O)NC(=O)N(Cc2ccccc2)C1=O|25|334.375|2.779100000000001|66.48|3|1|0.15|5|3|2|25|2|0.6752701188692102|0.6564849213240264|2.8083029528164776|-0.3288895827995159|1|0|False|1|1
52172|1-benzyl-5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione|CCC1(CCC(C)C)C(=O)NC(=O)N(Cc2ccccc2)C1=O|23|316.401|3.0976000000000017|66.48|3|1|0.5|6|2|1|23|2|0.8201105532691169|0.4615068758265298|2.801948338398688|-0.3745151254249695|1|0|False|1|1
52173|5-(3-methylbut-2-enyl)-1,3-diphenyl-1,3-diazinane-2,4,6-trione|CC(C)=CCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O|26|348.4020000000001|4.158900000000004|57.690000000000005|3|0|0.1904761904761904|4|3|2|26|0|0.6156957226217825|0.5358023718936272|2.374759521075884|0.1163415289224461|1|0|False|1|1
52174|5-dodecyl-1,3-diphenyl-1,3-diazinane-2,4,6-trione|CCCCCCCCCCCCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O|33|448.60700000000014|7.113600000000008|57.690000000000005|3|0|0.4642857142857143|13|3|2|33|0|0.24218297169896|0.4319018849053532|2.289272326240164|-0.1299865082693151|0|0|False|1|1
52175|5-dodecyl-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione|CCCCCCCCCCCCC1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O|33|464.6750000000001|7.278500000000007|40.620000000000005|3|0|0.4642857142857143|13|3|2|33|0|0.1776282634156896|0.3972054289227369|2.360980154709861|-0.1976927221716787|0|0|False|1|1
52176|5-pentyl-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione|CCCCCC1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O|26|366.4860000000001|4.547800000000004|40.620000000000005|3|0|0.2857142857142857|6|3|2|26|0|0.4278153666489808|0.5168198409472282|2.2088931069272792|-0.2919336352763615|1|0|False|1|1
52194|9-[3-(propan-2-ylamino)propyl]fluorene-9-carboxamide;hydrochloride|CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21|23|308.425|3.216600000000001|55.12|2|2|0.35|6|3|2|23|0|0.8051213486025681|0.5175164285523726|2.366348056997502|-0.0505278096093999|1|0|False|1|1
52195|9-[3-(propan-2-ylamino)propyl]fluorene-9-carboxamide|CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21|23|308.425|3.216600000000001|55.12|2|2|0.35|6|3|2|23|0|0.8051213486025681|0.5175164285523726|2.366348056997502|-0.0505278096093999|1|0|False|1|1
52203|1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-amine;bromide|C=CC[n+]1c(N)n(CC)c2ccccc21|15|202.28100000000003|1.7168999999999996|34.83|2|1|0.25|3|2|2|15|0|0.5965933761629993|0.3667947252589531|2.76566828363908|-0.6866155967702399|1|0|False|1|1
52204|1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-amine|C=CC[n+]1c(N)n(CC)c2ccccc21|15|202.28100000000003|1.7168999999999996|34.83|2|1|0.25|3|2|2|15|0|0.5965933761629993|0.3667947252589531|2.76566828363908|-0.6866155967702399|1|0|False|1|1
52207|1-ethyl-3-prop-2-ynylbenzimidazol-3-ium-2-amine;bromide|C#CC[n+]1c(N)n(CC)c2ccccc21|15|200.265|1.1640999999999997|34.83|2|1|0.25|2|2|2|15|0|0.5727877261596952|0.3352633438885371|3.004863888034686|-0.8296921470779067|1|0|False|1|1
52208|1-ethyl-3-prop-2-ynylbenzimidazol-3-ium-2-amine|C#CC[n+]1c(N)n(CC)c2ccccc21|15|200.265|1.1640999999999997|34.83|2|1|0.25|2|2|2|15|0|0.5727877261596952|0.3352633438885371|3.004863888034686|-0.8296921470779067|1|0|False|1|1
52209|2-[4-(1H-benzimidazol-2-ylsulfanyl)but-2-ynylsulfanyl]-1H-benzimidazole|C(#CCSc1nc2ccccc2[nH]1)CSc1nc2ccccc2[nH]1|24|350.47200000000004|4.327000000000002|57.36|4|2|0.1111111111111111|4|4|4|24|0|0.4248621400780501|0.7331391141963699|2.6473635732207867|-1.0405353245545126|1|0|False|1|1
52212|4-ethoxy-N'-(2-pyrrolidin-1-ylethyl)benzenecarboximidamide|CCOc1ccc(C(N)=NCCN2CCCC2)cc1|19|261.3689999999999|1.8864|50.85|3|1|0.5333333333333333|6|2|1|19|0|0.628194589450706|0.4075363624550643|2.0608601323357068|-1.1995467368258683|1|0|False|1|1
52214|4-methoxy-N'-(2-pyrrolidin-1-ylethyl)benzenecarboximidamide|COc1ccc(C(N)=NCCN2CCCC2)cc1|18|247.342|1.4962999999999995|50.85|3|1|0.5|5|2|1|18|0|0.6333970431319143|0.3952591951205956|2.023555958536292|-0.9435460087915832|1|0|False|1|1
52215|N-(2-chlorophenyl)-N-(4-chlorophenyl)benzamide|O=C(c1ccccc1)N(c1ccc(Cl)cc1)c1ccccc1Cl|23|342.225|5.971900000000003|20.31|1|0|0.0|3|3|3|23|0|0.5739716542397788|0.2938651589268284|1.8312118009458624|-1.3480059279370435|0|0|False|1|1
52216|3,4-dichloro-N-(2,5-dichlorophenyl)benzamide|O=C(Nc1cc(Cl)ccc1Cl)c1ccc(Cl)c(Cl)c1|19|335.01700000000005|5.552500000000001|29.1|1|1|0.0|2|2|2|19|0|0.7656659040205428|0.3178515659716563|1.5922501269564702|-1.9566276124910005|0|0|False|1|1
52219|(5R,6R)-hexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,8,10,12,14,16,18,20(24),21-undecaene-5,6-diol|OC1C=Cc2c(cc3ccc4cc5ccccc5c5ccc2c3c45)C1O|26|336.3900000000001|5.158300000000003|40.46|2|2|0.0833333333333333|0|6|5|26|4|0.3028853540836823|0.3009310364458109|3.381717421099792|1.0323960188613692|0|0|False|1|1
52220|(5R,6R)-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,8,10,12(24),13,15,17,19,21-undecaene-5,6-diol|OC1C=Cc2c(cc3ccc4c5ccccc5cc5ccc2c3c54)C1O|26|336.3900000000001|5.158300000000004|40.46|2|2|0.0833333333333333|0|6|5|26|4|0.3028853540836823|0.3009310364458109|3.381717421099792|1.0323960188613692|0|0|False|1|1
52221|N-(4-ethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide;chloride|CCOc1ccc(NC(=O)C[NH+]2CCCCC2)cc1|19|263.36099999999993|1.0925999999999996|42.77|2|2|0.5333333333333333|5|2|1|19|0|0.8349914948825274|0.3154794813445302|3.201450901566476|-1.0599249319871|1|0|False|1|1
52222|N-(4-ethoxyphenyl)-2-piperidin-1-ylacetamide|CCOc1ccc(NC(=O)CN2CCCCC2)cc1|19|262.3529999999999|2.5097000000000005|41.57|3|1|0.5333333333333333|5|2|1|19|0|0.8861918337731006|0.387646620072176|1.5327753770909514|-2.039767999117732|1|0|False|1|1
52224|4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoic acid|COc1ccc(C(=O)CCC(=O)O)c2c1OCC2|18|250.25|1.6776|72.83000000000001|4|1|0.3846153846153846|5|2|1|18|0|0.804693602688606|0.4900283651179055|2.276715733684224|0.5623675332829833|1|0|False|1|1
52226|4-(7-methoxy-2,3-dimethyl-1-benzofuran-4-yl)-4-oxobutanoic acid|COc1ccc(C(=O)CCC(=O)O)c2c(C)c(C)oc12|20|276.288|3.105740000000001|76.74000000000001|4|1|0.3333333333333333|5|2|2|20|0|0.8489447950698901|0.7254406113494232|2.397997846673489|0.145812459333|1|0|False|1|1
52228|4-(7-methoxy-2,3-dimethyl-1-benzofuran-6-yl)-4-oxobutanoic acid|COc1c(C(=O)CCC(=O)O)ccc2c(C)c(C)oc12|20|276.288|3.1057400000000017|76.74000000000001|4|1|0.3333333333333333|5|2|2|20|0|0.8489447950698901|0.7254406113494232|2.3724234876991286|0.331353087182565|1|0|False|1|1
52230|4-(2-ethyl-7-methoxy-3-methyl-1-benzofuran-4-yl)-4-oxobutanoic acid|CCc1oc2c(OC)ccc(C(=O)CCC(=O)O)c2c1C|21|290.315|3.359720000000002|76.74|4|1|0.375|6|2|2|21|0|0.8253629083008397|0.7439193992564517|2.5550646730637485|0.5130022573262905|1|0|False|1|1
52232|4-(7-methoxy-2-methyl-1-benzofuran-4-yl)-4-oxobutanoic acid|COc1ccc(C(=O)CCC(=O)O)c2cc(C)oc12|19|262.261|2.797320000000001|76.74000000000001|4|1|0.2857142857142857|5|2|2|19|0|0.8382200901715932|0.712717999674683|2.2421486476665287|0.3791895032916475|1|0|False|1|1
52234|4-(7-methoxy-1-benzofuran-4-yl)-4-oxobutanoic acid|COc1ccc(C(=O)CCC(=O)O)c2ccoc12|18|248.234|2.4889|76.74000000000001|4|1|0.2307692307692307|5|2|2|18|0|0.8223552253239266|0.6997735627379158|2.235088656761146|0.4892722690593222|1|0|False|1|1
52236|4-(7-methoxy-1-benzofuran-5-yl)-4-oxobutanoic acid|COc1cc(C(=O)CCC(=O)O)cc2ccoc12|18|248.234|2.4889|76.74000000000001|4|1|0.2307692307692307|5|2|2|18|0|0.8223552253239266|0.6997735627379158|2.2535815798380696|0.6150780771514501|1|0|False|1|1
52237|3-acetamido-2,5-dimethylbenzoic acid|CC(=O)Nc1cc(C)cc(C(=O)O)c1C|15|207.229|1.96004|66.4|2|2|0.2727272727272727|2|1|1|15|0|0.7785552926355768|0.2849774789806019|1.8338786809340952|-0.9451647881145732|1|0|False|1|1
52239|4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoic acid|NC(N)=NC(N)=Nc1ccc(C(=O)O)cc1|16|221.22|-0.395599999999999|140.07999999999998|2|4|0.0|2|1|1|16|0|0.3971290744900181|0.1724421435675768|2.39908550575978|-0.3005427605750312|0|0|False|1|1
52241|4-(diaminomethylidenecarbamoylamino)benzoic acid|NC(N)=NC(=O)Nc1ccc(C(=O)O)cc1|16|222.204|0.1901000000000001|130.79999999999998|2|4|0.0|2|1|1|16|0|0.418708424192829|0.1793842896701847|2.017630407369799|-0.6741363119063437|0|0|False|1|1
52244|2-[2-[2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOCCOCCOCCOCCOC(=O)c1ccc(N)cc1|29|413.53500000000014|0.4167000000000048|93.68|7|2|0.6666666666666666|18|1|1|29|0|0.2046035680330513|0.3563990760099036|3.202124421057833|-0.2401461535199931|1|0|False|1|1
52246|2-[2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOCCOCCOCCOC(=O)c1ccc(N)cc1|26|369.482|0.4001000000000027|84.45|6|2|0.631578947368421|15|1|1|26|0|0.2644985083319925|0.3927882390126812|3.1780696142037854|-0.2678553250799923|1|0|False|1|1
52248|2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOCCOCCOC(=O)c1ccc(N)cc1|23|325.429|0.3835000000000025|75.22|5|2|0.5882352941176471|12|1|1|23|0|0.3301634289805136|0.4045628419837874|3.1748718439797496|-0.3027929761773826|1|0|False|1|1
52250|2-[2-(4-aminobenzoyl)oxyethoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOCCOC(=O)c1ccc(N)cc1|20|281.376|0.3669000000000012|65.99|4|2|0.5333333333333333|9|1|1|20|0|0.3897473988712556|0.4282019920344734|3.201724311874954|-0.34821192260399|1|0|False|1|1
52252|2-amino-2-[5-[bis(2-chloroethyl)amino]-1-phenylbenzimidazol-2-yl]propanoic acid|CC(N)(C(=O)O)c1nc2cc(N(CCCl)CCCl)ccc2n1-c1ccccc1|28|421.328|3.568000000000003|84.38|5|2|0.3|8|3|3|28|2|0.5436344660838704|0.9264922841016864|3.2008650534518432|-0.8374497573399005|1|0|False|1|1
52254|3-(4-aminobenzoyl)oxypropyl-methyl-(4-phenylbutyl)azanium;chloride|C[NH+](CCCCc1ccccc1)CCCOC(=O)c1ccc(N)cc1|25|341.475|2.3533|56.760000000000005|3|2|0.3809523809523809|10|2|2|25|2|0.3961868790312041|0.5014698338787426|3.259136999403693|-0.114461330486928|1|0|False|1|1
52256|N'-benzoyl-3-bromobenzohydrazide|O=C(NNC(=O)c1cccc(Br)c1)c1ccccc1|19|319.158|2.5239000000000003|58.2|2|2|0.0|2|2|2|19|0|0.8358756876717512|0.4467357790220089|1.5542874050629791|-1.3208981966621578|1|0|False|1|1
52258|1-(2,4-dichlorobenzoyl)oxypropan-2-yl-diethylazanium;chloride|CC[NH+](CC)C(C)COC(=O)c1ccc(Cl)cc1Cl|19|305.225|2.463400000000001|30.74|2|1|0.5|6|1|1|19|2|0.8185762185979487|0.3091451701233262|3.671227127566048|-0.8378979195192301|1|0|False|1|1
52260|5-benzoyloxypentyl(diethyl)azanium;chloride|CC[NH+](CC)CCCCCOC(=O)c1ccccc1|19|264.38899999999995|1.9383999999999992|30.74|2|1|0.5625|9|1|1|19|0|0.5456546570165419|0.2521294513711675|2.9821950973706706|-0.1220391534756736|1|0|False|1|1
52264|[2-(2-ethoxybenzoyl)oxy-2-phenylethyl]-diethylazanium;chloride|CCOc1ccccc1C(=O)OC(C[NH+](CC)CC)c1ccccc1|25|342.459|2.908100000000001|39.97|3|1|0.3809523809523809|9|2|2|25|2|0.7124743071699651|0.5117851284492174|3.314340872643129|-0.5177826672670838|1|0|False|1|1
52266|copper;3-(ethylsulfamoyl)benzoate|CCNS(=O)(=O)c1cccc(C(=O)[O-])c1|15|228.249|-0.6517000000000004|86.3|4|1|0.2222222222222222|4|1|1|15|0|0.7414280967007459|0.4420348729045377|2.462918503419301|-1.84734183080532|1|0|False|1|1
52267|3-(ethylsulfamoyl)benzoic acid|CCNS(=O)(=O)c1cccc(C(=O)O)c1|15|229.257|0.6829999999999999|83.47|3|2|0.2222222222222222|4|1|1|15|0|0.7949571297952708|0.398797676760132|1.7340085034193002|-1.6406788429871804|1|0|False|1|1
52268|diethyl-[2-[4-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium-4-yl]methylamino]benzoyl]oxyethyl]azanium;dichloride|CC[NH+](CC)CCOC(=O)c1ccc(NCc2c(CO)c[nH+]c(C)c2O)cc1|28|389.4960000000001|0.7006200000000014|97.37|5|4|0.4285714285714285|10|2|2|28|0|0.4487199339819799|0.4351958592128113|3.979493935195207|-0.1304611699595535|1|0|False|1|1
52272|3-(phenylcarbamoylamino)benzoic acid|O=C(Nc1ccccc1)Nc1cccc(C(=O)O)c1|19|256.261|3.0288000000000004|78.43|2|3|0.0|3|2|2|19|0|0.7893456678175307|0.4231335667632863|1.4346489435245164|-1.102018921470205|1|0|False|1|1
52278|N-(1,3-benzothiazol-2-yl)-N-methylsulfonylmethanesulfonamide|CS(=O)(=O)N(c1nc2ccccc2s1)S(C)(=O)=O|18|306.3900000000001|1.0219|84.41|6|0|0.2222222222222222|3|2|2|18|0|0.8450570493275241|0.5444930839125066|2.396639464453452|-1.7243659204772503|1|0|False|1|1
52279|2-(4-chlorobut-2-ynylsulfanyl)-1,3-benzothiazole|ClCC#CCSc1nc2ccccc2s1|15|253.779|3.630600000000001|12.89|3|0|0.1818181818181818|2|2|2|15|0|0.4605814725532517|0.3006372597051797|2.6654568950276936|-1.7873546046209403|1|0|False|1|1
52280|2-pentylsulfanyl-1,3-benzothiazole|CCCCCSc1nc2ccccc2s1|15|237.39300000000003|4.578600000000002|12.89|3|0|0.4166666666666667|5|2|2|15|0|0.5574855265551544|0.3455693377133015|1.908198153768952|-2.058210052157394|1|0|False|1|1
52281|sodium;6-nitro-1,3-benzothiazole-2-thiolate|O=[N+]([O-])c1ccc2nc([S-])sc2c1|13|211.247|2.1103|56.03|5|0|0.0|1|2|2|13|0|0.4115730808415674|0.447505895020532|3.1053820577011333|-2.188433138757847|1|0|False|1|1
52282|3-[(4-hydroxyanilino)methyl]-3H-1,3-benzothiazol-3-ium-2-thione;chloride|Oc1ccc(NC[NH+]2C(=S)Sc3ccccc32)cc1|19|289.40500000000003|2.3688|36.7|4|3|0.0714285714285714|3|3|2|19|2|0.4605576283023915|0.537429644131619|3.945219706751569|-0.5269529151206894|1|0|False|1|1
52283|3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione|Oc1ccc(NCn2c(=S)sc3ccccc32)cc1|19|288.39700000000005|4.207490000000003|37.19|5|2|0.0714285714285714|3|3|3|19|0|0.5598302919575544|0.6857185001226889|2.3028430693986426|-1.3649083091508682|1|0|False|1|1
52284|2-[2-(1,3-benzoxazol-2-yl)cyclohexyl]-1,3-benzoxazole|c1ccc2oc(C3CCCCC3c3nc4ccccc4o3)nc2c1|24|318.37600000000003|5.410400000000004|52.06|4|0|0.3|2|5|4|24|4|0.4956132236359826|0.5053125456622328|3.0658314643710893|-0.4251515184750667|0|0|False|1|1
52285|2-benzhydryl-1,3-benzoxazole|c1ccc(C(c2ccccc2)c2nc3ccccc3o2)cc1|22|285.346|5.008000000000004|26.03|2|0|0.05|3|4|4|22|0|0.5286820106891791|0.3119246028089603|1.9071590215224208|-0.6190713627290498|0|0|False|1|1
52288|N-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide;iodide|CC[n+]1c(C=CN(C(C)=O)c2ccccc2)oc2ccccc21|23|307.37300000000005|3.764000000000003|37.33|2|0|0.1578947368421052|4|3|3|23|0|0.6881727111387925|0.4138100821355527|2.7952796331136955|-0.151990014543426|1|0|False|1|1
52289|N-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide|CC[n+]1c(C=CN(C(C)=O)c2ccccc2)oc2ccccc21|23|307.37300000000005|3.764000000000003|37.33|2|0|0.1578947368421052|4|3|3|23|0|0.6881727111387925|0.4138100821355527|2.7952796331136955|-0.151990014543426|1|0|False|1|1
52290|2-(1,3-benzothiazol-2-ylsulfanyl)-N-(benzylideneamino)acetamide|O=C(CSc1nc2ccccc2s1)NN=Cc1ccccc1|22|327.4340000000001|3.538700000000002|54.35|5|1|0.0625|5|3|3|22|0|0.4429168149219153|0.8366465179745537|1.9972845406187087|-2.612897864033482|1|0|False|1|1
52292|[1-(4-aminobenzoyl)oxy-2-methylpropan-2-yl]-heptan-2-ylazanium;chloride|CCCCCC(C)[NH2+]C(C)(C)COC(=O)c1ccc(N)cc1|22|307.458|2.7364|68.92999999999999|3|2|0.6111111111111112|9|1|1|22|2|0.4185708005059184|0.397573877751633|3.429057966567653|0.0339116942478045|1|0|False|1|1
52295|2-(morpholine-4-carbonyl)benzoic acid|O=C(O)c1ccccc1C(=O)N1CCOCC1|17|235.23899999999992|0.8572|66.84|3|1|0.3333333333333333|2|2|1|17|0|0.825077330176549|0.3475070701827603|1.7021771587636323|-1.2323882788571057|1|0|False|1|1
52296|diethyl-[6-[(6-methoxy-1,3-benzothiazol-4-yl)amino]hexyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCCCCCNc1cc(OC)cc2scnc12|23|336.52500000000003|3.201900000000001|38.59|4|2|0.6111111111111112|11|2|2|23|0|0.6190236977784833|0.5145536378011368|3.525989423323484|-0.7337199172427348|1|0|False|1|1
52297|N',N'-diethyl-N-(6-methoxy-1,3-benzothiazol-4-yl)hexane-1,6-diamine|CCN(CC)CCCCCCNc1cc(OC)cc2scnc12|23|335.51700000000005|4.619000000000004|37.39|5|1|0.6111111111111112|11|2|2|23|0|0.608096892787511|0.5239642432368283|2.499085227519288|-1.2305982576217789|1|0|False|1|1
52300|N'-[(3-bromophenyl)methyl]-N-ethyl-N-methyl-N'-pyridin-2-ylethane-1,2-diamine|CCN(C)CCN(Cc1cccc(Br)c1)c1ccccn1|21|348.28800000000007|3.802400000000002|19.37|3|0|0.3529411764705882|7|2|2|21|0|0.7587225545782911|0.4255535497928134|2.2676328512014|-1.683927512801234|1|0|False|1|1
52301|N,N'-dimethyl-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethane-1,2-diamine|CNCCN(C)C1c2ccccc2C=Cc2ccccc21|21|278.399|3.4110000000000023|15.27|2|1|0.2631578947368421|4|3|2|21|0|0.921723340377447|0.3548830252954161|2.5191682105961046|0.0067517654390904|1|0|False|1|1
52306|1,3,6,8-tetrabromo-9H-fluorene-2,7-diamine|Nc1c(Br)cc2c(c1Br)Cc1c-2cc(Br)c(N)c1Br|19|511.83700000000016|5.4722|52.04|2|2|0.0769230769230769|0|3|2|19|0|0.3932162015851061|0.4361336655093689|3.215560255741712|0.0979087520239578|0|0|False|1|1
52308|1,3-dibromo-7-nitro-9H-fluoren-2-ol|O=[N+]([O-])c1ccc2c(c1)Cc1c-2cc(Br)c(O)c1Br|19|385.011|4.396600000000001|63.370000000000005|3|1|0.0769230769230769|1|3|2|19|0|0.499254183093574|0.547749174588442|2.615062848849961|-0.238163643956421|1|0|False|1|1
52309|N-(1,3-dibromo-7-nitro-9H-fluoren-2-yl)formamide|O=CNc1c(Br)cc2c(c1Br)Cc1cc([N+](=O)[O-])ccc1-2|21|412.03700000000015|4.259300000000002|72.24|3|1|0.0714285714285714|3|3|2|21|0|0.3972436981100038|0.6559873781858078|2.8920953445701016|-0.5246517100403809|1|0|False|1|1
52312|2-[benzyl(ethyl)amino]-1-(4-chlorophenyl)ethanol|CCN(Cc1ccccc1)CC(O)c1ccc(Cl)cc1|20|289.806|3.895500000000003|23.47|2|1|0.2941176470588235|6|2|2|20|2|0.8718083593476325|0.4077029005291968|2.2175014574039142|-1.3255242025281453|1|0|False|1|1
52315|(2-methoxy-5-nitrophenyl)methyl-bis(prop-2-enyl)azanium;chloride|C=CC[NH+](CC=C)Cc1cc([N+](=O)[O-])ccc1OC|19|263.317|1.3603|56.81|3|1|0.2857142857142857|8|1|1|19|0|0.4375281020694272|0.4002006598191001|3.718169949441677|-0.6836349314097842|1|0|False|1|1
52316|N-[(2-methoxy-5-nitrophenyl)methyl]-N-prop-2-enylprop-2-en-1-amine|C=CCN(CC=C)Cc1cc([N+](=O)[O-])ccc1OC|19|262.309|2.777400000000001|55.61|4|0|0.2857142857142857|8|1|1|19|0|0.4104541822376925|0.395836593650999|2.4069658074298435|-1.4551087203719946|1|0|False|1|1
52317|N-[(2,4-dichlorophenyl)methyl]-2-ethoxyethanamine|CCOCCNCc1ccc(Cl)cc1Cl|15|248.153|3.1195000000000013|21.26|2|1|0.4545454545454545|6|1|1|15|0|0.7807615523914021|0.2689444605179529|1.8654638880346857|-1.6974695631904273|1|0|False|1|1
52318|N-[(3,4-dichlorophenyl)methyl]-2-ethoxyethanamine|CCOCCNCc1ccc(Cl)c(Cl)c1|15|248.153|3.1195000000000013|21.26|2|1|0.4545454545454545|6|1|1|15|0|0.7807615523914021|0.2689444605179529|1.8178660858368847|-1.545789002987727|1|0|False|1|1
52320|diethyl-[1-(4-methylphenyl)propyl]azanium;chloride|CCC(c1ccc(C)cc1)[NH+](CC)CC|15|206.35299999999995|2.37082|4.44|0|1|0.5714285714285714|5|1|1|15|2|0.7542019206293537|0.2499754345199082|3.868586283531906|-0.3090908311843267|1|0|False|1|1
52321|N,N-diethyl-1-(4-methylphenyl)propan-1-amine|CCC(c1ccc(C)cc1)N(CC)CC|15|205.345|3.7879200000000033|3.24|1|0|0.5714285714285714|5|1|1|15|2|0.7066698222012578|0.2350093265256723|2.3452189289352834|-1.0569253048173266|1|0|False|1|1
52322|(2,4,6-trinitrophenyl)methanamine|NCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|17|242.147|0.8698999999999998|155.44000000000003|7|1|0.1428571428571428|4|1|1|17|0|0.6055654054156723|0.3397453123007771|2.577910987434961|-0.7768759454377351|1|0|False|1|1
52323|1-(4-chlorophenyl)-N-(2-ethylsulfanylethyl)methanimine|CCSCCN=Cc1ccc(Cl)cc1|14|227.76|3.5120000000000022|12.36|2|0|0.3636363636363636|5|1|1|14|0|0.5540650309108823|0.1951642002077717|2.3863225087690623|-1.435943370594207|1|0|False|1|1
52326|2-(4-benzoylphenyl)-1-(diaminomethylidene)guanidine|NC(N)=NC(N)=Nc1ccc(C(=O)c2ccccc2)cc1|21|281.319|1.1372000000000009|119.85|2|3|0.0|3|2|2|21|0|0.443513246443773|0.3941094491427562|2.203395380536472|-0.4539924041083571|0|0|False|1|1
52330|2-methyl-4-(2,4,6-trimethylphenyl)aniline|Cc1cc(C)c(-c2ccc(N)c(C)c2)c(C)c1|17|225.335|4.169480000000002|26.02|1|1|0.25|1|2|2|17|0|0.7241708303396531|0.2573513081339327|1.9077695918740003|-0.2819200386027999|1|0|False|1|1
52331|4-(2,5-dimethylphenyl)-2-methylaniline|Cc1ccc(C)c(-c2ccc(N)c(C)c2)c1|16|211.308|3.861060000000002|26.02|1|1|0.2|1|2|2|16|0|0.7120367308128082|0.2534914455990552|1.7520302935301508|-0.6013748220091624|1|0|False|1|1
52332|2-(5-chloro-2-hydroxy-3-phenylbenzoyl)oxyethyl-di(propan-2-yl)azanium;chloride|CC(C)[NH+](CCOC(=O)c1cc(Cl)cc(-c2ccccc2)c1O)C(C)C|26|376.9040000000001|3.571100000000003|50.97|3|2|0.3809523809523809|7|2|2|26|0|0.7261499128302118|0.6642890126960971|3.0670511579360342|-0.2385088371134462|1|0|False|1|1
52336|1-[4-(diethylamino)phenyl]-1-(diethylcarbamothioyl)-3,3-diethylthiourea|CCN(CC)C(=S)N(C(=S)N(CC)CC)c1ccc(N(CC)CC)cc1|26|394.65400000000017|4.5926000000000045|12.96|3|0|0.6|8|1|1|26|0|0.5937825444712997|0.2783545920302496|2.928872512225676|-0.7155606983152653|1|0|True|1|1
52341|diethyl-[3-(2-phenylbutanoyloxy)propyl]azanium;chloride|CCC(C(=O)OCCC[NH+](CC)CC)c1ccccc1|20|278.416|2.0382|30.74|2|1|0.5882352941176471|9|1|1|20|2|0.5533807157194288|0.2564019806971334|3.64419991026684|-0.2845012474821099|1|0|False|1|1
52345|2-benzyl-3-oxo-2-phenylbutanenitrile|CC(=O)C(C#N)(Cc1ccccc1)c1ccccc1|19|249.31300000000005|3.2796800000000017|40.86|2|0|0.1764705882352941|4|2|2|19|2|0.8339327089241978|0.3610920457381813|2.603446886238748|-0.1673956445455684|1|0|False|1|1
52347|dibutyl(3-cyanopropyl)azanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
52350|3-amino-2-[2-[di(propan-2-yl)amino]ethoxy]-1-phenylbutan-1-one|CC(N)C(OCCN(C(C)C)C(C)C)C(=O)c1ccccc1|22|306.45|2.7205000000000004|55.56|4|1|0.6111111111111112|9|1|1|22|4|0.7127774275288561|0.4397504322697033|3.22214235655088|-0.4057897596487635|1|0|False|1|1
52351|2-bromo-2-methyl-1-[4-(4-nitrophenyl)phenyl]butan-1-one|CCC(C)(Br)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1|22|362.22300000000007|5.008100000000004|60.21|3|0|0.2352941176470588|5|2|2|22|2|0.3251860034973384|0.5604285139291347|2.6701018127215|-0.6874439834062817|0|0|False|1|1
52352|8-cycloheptyloxy-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(OC3CCCCCC3)n2C)n(C)c1=O|22|306.366|1.0723|71.05000000000001|7|0|0.6666666666666666|2|3|2|22|0|0.7782596121136994|0.4490671492995052|2.534123357186756|-0.5963892459869727|1|0|False|1|1
52353|8-(cyclopentylmethyl)-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(CC3CCCC3)n2C)n(C)c1=O|20|276.34|0.7033999999999998|61.82|6|0|0.6428571428571429|2|3|2|20|0|0.8110469174876181|0.4773497094004748|2.433045865321507|-1.0346643458220348|1|0|False|1|1
52354|8-cyclopentyloxy-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(OC3CCCC3)n2C)n(C)c1=O|20|278.312|0.2920999999999998|71.05000000000001|7|0|0.6153846153846154|2|3|2|20|0|0.7914642137628336|0.4280481296167889|2.570905725461367|-0.6386316965357199|1|0|False|1|1
52355|8-(3,4-dihydro-2H-pyran-2-yloxy)-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(OC3CCC=CO3)n2C)n(C)c1=O|21|292.2950000000001|-0.0002999999999999|80.28|8|0|0.4615384615384615|2|3|2|21|2|0.7780674045635747|0.3787029694694956|3.658244569335612|-0.1597453739042428|1|0|False|1|1
52356|1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione|CC(C)CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C|20|296.396|1.1089|61.82|7|0|0.6153846153846154|4|2|2|20|0|0.7929895316029374|0.4980768704394341|2.505475737336285|-1.56926253602472|1|0|False|1|1
52357|1,3,7-trimethyl-8-(3-methylcyclohexyl)oxypurine-2,6-dione|CC1CCCC(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1|22|306.36600000000004|0.9281999999999996|71.05000000000001|7|0|0.6666666666666666|2|3|2|22|4|0.8272722345571372|0.4476431340118318|3.372648171413981|-0.3600869921706546|1|0|False|1|1
52358|1,3,7-trimethyl-8-(4-methylcyclohexyl)oxypurine-2,6-dione|CC1CCC(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1|22|306.3660000000001|0.9281999999999996|71.05000000000001|7|0|0.6666666666666666|2|3|2|22|0|0.8272722345571372|0.4476431340118318|2.6625164341098344|-0.5587182980668772|1|0|False|1|1
52359|1,3,7-trimethyl-8-nonylsulfanylpurine-2,6-dione|CCCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C|24|352.50400000000013|2.813400000000001|61.82|7|0|0.7058823529411765|9|2|2|24|0|0.5141882990689776|0.4798512129525743|2.393172664129878|-1.247120017680704|1|0|False|1|1
52360|1,3,7-trimethyl-8-prop-1-enylpurine-2,6-dione|CC=Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C|17|234.259|0.0037999999999995|61.82|6|0|0.3636363636363636|1|2|2|17|0|0.6976352649922585|0.4180049393009979|2.753638889532864|-0.6763296738348765|1|0|False|1|1
52371|N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hexylidene]hydroxylamine|CCCCCC(=NO)C1Cc2ccccc21|16|217.312|3.7368000000000015|32.59|2|1|0.5|5|2|1|16|2|0.3463691664288232|0.2858943127612823|2.995726797103812|0.0689536482630062|1|0|False|1|1
52374|1-piperidin-1-yl-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanone|CC(Cc1cccc(C(F)(F)F)c1)NCC(=O)N1CCCCC1|23|328.37800000000016|3.238500000000002|32.34|2|1|0.5882352941176471|5|2|1|23|2|0.8998715520856102|0.3203435675289379|2.5161414015854984|-1.3130645795908047|1|0|False|1|1
52378|2-[(3-bromo-4-hydroxyphenyl)methylidene]propanedioic acid|O=C(O)C(=Cc1ccc(O)c(Br)c1)C(=O)O|16|287.065|1.7072999999999998|94.83|3|3|0.0|3|1|1|16|0|0.4466457764107574|0.366778060848352|2.425939684139541|0.3744909940595938|1|0|False|1|1
52379|2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedioic acid|O=C(O)C(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O|17|277.059|2.2516000000000003|94.83|3|3|0.0|3|1|1|17|0|0.4471736307053061|0.36594254172933|2.4758365119104866|-0.0120264699645294|1|0|False|1|1
52380|2-[[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]methyl]propanedioic acid|O=C(O)C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O|25|679.9700000000001|4.326200000000001|104.06000000000002|4|3|0.125|6|2|2|25|0|0.3106007712217043|0.6597928047219204|2.812177987037723|0.4543341530740399|0|0|False|1|1
52382|2-[(4-chloro-3-nitrophenyl)methylidene]propanedinitrile;tributylphosphane|N#CC(C#N)=Cc1ccc(Cl)c([N+](=O)[O-])c1|16|233.61399999999995|2.6787600000000014|90.72|4|0|0.0|2|1|1|16|0|0.4460079531095845|0.3473190749670753|2.548549906475344|-1.754013878986638|1|0|True|1|1
52384|2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]propanedinitrile;morpholine|COc1cc(C=C(C#N)C#N)cc(I)c1O|16|326.093|2.435960000000001|77.03999999999999|4|1|0.0909090909090909|2|1|1|16|0|0.6688428306850399|0.4611970408004288|2.7490679744538777|-0.4969784518400998|1|0|True|1|1
52385|2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]propanedinitrile;tributylphosphane|COc1cc(C=C(C#N)C#N)cc(I)c1O|16|326.093|2.435960000000001|77.03999999999999|4|1|0.0909090909090909|2|1|1|16|0|0.6688428306850399|0.4611970408004288|2.7490679744538777|-0.4969784518400998|1|0|True|1|1
52386|2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]propanedinitrile;3-methoxypropan-1-amine|COc1cc(C=C(C#N)C#N)cc(I)c1O|16|326.093|2.435960000000001|77.03999999999999|4|1|0.0909090909090909|2|1|1|16|0|0.6688428306850399|0.4611970408004288|2.7490679744538777|-0.4969784518400998|1|0|True|1|1
52390|2-[(3-chloro-4-hydroxyphenyl)methylidene]propanedioic acid|O=C(O)C(=Cc1ccc(O)c(Cl)c1)C(=O)O|16|242.614|1.5981999999999998|94.83|3|3|0.0|3|1|1|16|0|0.4250990437953809|0.3490307781197553|2.333394629194487|0.0002146205487312|1|0|False|1|1
52393|2-(piperidin-1-ium-1-ylmethyl)-1-(4-propoxyphenyl)butan-1-one;chloride|CCCOc1ccc(C(=O)C(CC)C[NH+]2CCCCC2)cc1|22|304.454|2.7531000000000008|30.74|2|1|0.631578947368421|8|2|1|22|2|0.7487301267059203|0.2992320146138325|3.737648406128093|-0.3458744477556773|1|0|False|1|1
52394|2-(piperidin-1-ylmethyl)-1-(4-propoxyphenyl)butan-1-one|CCCOc1ccc(C(=O)C(CC)CN2CCCCC2)cc1|22|303.446|4.170200000000004|29.54|3|0|0.631578947368421|8|2|1|22|2|0.6750464615533078|0.3065104815716749|2.457147307226995|-0.7842350800984953|1|0|False|1|1
52396|4-chloro-N-ethoxycarbonylbenzenesulfonimidate;cyclohexylazanium|CCOC(=O)N=S(=O)([O-])c1ccc(Cl)cc1|16|262.694|2.4538|78.78999999999999|4|0|0.2222222222222222|2|1|1|16|2|0.8199662708772043|0.3612525325677228|3.1772583441210003|-1.13627111473235|1|0|False|1|1
52397|4-chloro-N-ethoxycarbonylbenzenesulfonimidic acid|CCOC(=O)N=S(=O)(O)c1ccc(Cl)cc1|16|263.702|2.796400000000001|75.96|3|1|0.2222222222222222|2|1|1|16|2|0.8900854010524739|0.3727391252454059|2.945190365587905|-0.8254553358784125|1|0|False|1|1
52400|2,3-dimethylbuta-1,3-dienyl-(4-nitrophenyl)diazene|C=C(C)C(C)=CN=Nc1ccc([N+](=O)[O-])cc1|17|231.255|4.158400000000003|67.86|4|0|0.1666666666666666|4|1|1|17|0|0.3376721279972906|0.3995968637360841|3.0520819664559404|-0.5714696412173411|1|0|True|1|1
52402|2-[[4-(dimethylamino)phenyl]methylideneamino]butan-1-ol|CCC(CO)N=Cc1ccc(N(C)C)cc1|16|220.316|1.9424|35.830000000000005|3|1|0.4615384615384615|5|1|1|16|2|0.7697628456061194|0.3540502722246814|2.9747029448690885|-0.5085505138412624|1|0|False|1|1
52404|1-naphthalen-1-yloxybutan-2-one|CCC(=O)COc1cccc2ccccc12|16|214.264|3.197700000000002|26.3|2|0|0.2142857142857142|4|2|2|16|0|0.7808219115418985|0.3122414188496968|1.755112020498835|-0.3729563358871749|1|0|False|1|1
52407|N-benzyl-2-chloro-2-ethylbutanamide|CCC(Cl)(CC)C(=O)NCc1ccccc1|16|239.746|3.1004000000000014|29.1|1|1|0.4615384615384615|5|1|1|16|0|0.7864581864287326|0.2367306815473702|2.3686970767469333|-0.70730470223205|1|0|False|1|1
52408|3-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]butanamide|CC(O)CC(=O)NC(C)Cc1cccc(C(F)(F)F)c1|20|289.297|2.5235000000000003|49.33|2|2|0.5|5|1|1|20|4|0.8748111271061036|0.3447881449082831|2.826934484800084|-0.8411257422065649|1|0|False|1|1
52409|2-[4-(acridin-10-ium-9-ylamino)phenoxy]butanoic acid;chloride|CCC(Oc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1)C(=O)O|28|373.4320000000001|4.792700000000003|72.7|3|2|0.1304347826086956|6|4|4|28|2|0.4766081482454856|0.6873109688861022|3.4101089061803123|-0.3774212713350928|1|0|True|1|1
52410|2-[4-(acridin-9-ylamino)phenoxy]butanoic acid|CCC(Oc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)C(=O)O|28|372.4240000000001|5.373600000000004|71.45|4|2|0.1304347826086956|6|4|4|28|2|0.4450685505344587|0.7963869735547549|2.474830273701679|-0.5259118050125213|0|0|True|1|1
52415|4-[2-amino-4-[3-amino-4-(3-carboxypropoxy)phenyl]phenoxy]butanoic acid|Nc1cc(-c2ccc(OCCCC(=O)O)c(N)c2)ccc1OCCCC(=O)O|28|388.4200000000002|3.005200000000001|145.1|6|4|0.3|11|2|2|28|0|0.3394062468519211|0.3641460710581768|2.228718787266212|-0.1122377237289428|0|0|False|1|1
52416|2,2-diphenyl-4-sulfanylbutanoic acid|O=C(O)C(CCS)(c1ccccc1)c1ccccc1|19|272.369|3.377200000000002|37.3|2|2|0.1875|5|2|2|19|0|0.8188005443220812|0.4479493329153946|2.233766892242466|0.1164375308519|1|0|False|1|1
52417|3-carboxypropyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl]azanium;chloride|Cc1ncc(CO)c(C[NH2+]CCCC(=O)O)c1O|18|255.29399999999995|-0.4838799999999998|107.26000000000002|4|4|0.5|7|1|1|18|0|0.492046607273162|0.3239493285519803|3.6244700570751176|0.4083727560375446|1|0|False|1|1
52418|4-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylamino]butanoic acid|Cc1ncc(CO)c(CNCCCC(=O)O)c1O|18|254.286|0.5423199999999997|102.68|5|4|0.5|7|1|1|18|0|0.5296361487982676|0.3466502900024046|2.4536986285036875|0.1533578537913444|1|0|False|1|1
52419|[9-[4-(3-carboxypropyl)anilino]acridin-3-yl]-methylazanium;chloride|C[NH2+]c1ccc2c(Nc3ccc(CCCC(=O)O)cc3)c3ccccc3nc2c1|29|386.4750000000001|4.363600000000004|78.83|3|3|0.1666666666666666|7|4|4|29|0|0.3256162646532641|0.6280321149329405|2.7791852511915565|-0.3607967016013794|1|0|True|1|1
52420|4-[4-[[3-(methylamino)acridin-9-yl]amino]phenyl]butanoic acid|CNc1ccc2c(Nc3ccc(CCCC(=O)O)cc3)c3ccccc3nc2c1|29|385.467|5.580600000000003|74.25|4|3|0.1666666666666666|7|4|4|29|0|0.3621612310484924|0.7280705418883704|2.145326459982764|-0.3635788805206552|0|0|True|1|1
52422|2-[N-(phenylcarbamoyl)anilino]acetic acid|O=C(O)CN(C(=O)Nc1ccccc1)c1ccccc1|20|270.288|2.809700000000001|69.64|2|2|0.0666666666666666|4|2|2|20|0|0.8970948553553844|0.4973363578732668|1.7217506132052025|-1.2709256519881995|1|0|False|1|1
52425|1-methyl-6,7,8,9-tetrahydro-5H-carbazole-2-carbonitrile|Cc1c(C#N)ccc2c3c([nH]c12)CCCC3|16|210.27999999999992|3.2268000000000017|39.58|1|1|0.3571428571428571|0|3|2|16|0|0.7120607789384863|0.2681541355567632|2.560232756284787|-1.113715714186219|1|0|True|1|1
52429|4-[2-[2-chloroethyl(ethyl)amino]ethoxy]-2-methyl-5-propan-2-ylphenol|CCN(CCCl)CCOc1cc(C)c(O)cc1C(C)C|20|299.84200000000004|3.7635200000000015|32.7|3|1|0.625|8|1|1|20|0|0.7418857962646733|0.3725967983576683|2.4473696415452846|-0.35797189968443|1|0|False|1|1
52430|2-chloroethyl-ethyl-[2-[5-methyl-2-propan-2-yl-4-(3,4,5-trimethoxybenzoyl)oxyphenoxy]ethyl]azanium;chloride|CC[NH+](CCCl)CCOc1cc(C)c(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1C(C)C|34|495.03600000000034|3.8858200000000025|67.66000000000001|6|1|0.5|13|2|2|34|2|0.2587603383167904|0.6067404956912142|3.715951657138902|-0.0851014995016294|1|0|False|1|1
52432|2-(4-benzoyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium;chloride|Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1OC(=O)c1ccccc1|25|342.45900000000006|2.860920000000001|39.97|3|1|0.3809523809523809|7|2|2|25|0|0.6212319070230459|0.5952236715540418|2.8829937110930306|-0.1939387494896439|1|0|False|1|1
52434|2-[4-(4-bromobenzoyl)oxy-5-methyl-2-propan-2-ylphenoxy]ethyl-dimethylazanium;chloride|Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1OC(=O)c1ccc(Br)cc1|26|421.3550000000001|3.623420000000002|39.97|3|1|0.3809523809523809|7|2|2|26|0|0.5485483540075458|0.6353186052213673|2.971083660644592|-0.3089597329673115|1|0|False|1|1
52436|dimethyl-[2-[5-methyl-4-(2-nitrobenzoyl)oxy-2-propan-2-ylphenoxy]ethyl]azanium;chloride|Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1OC(=O)c1ccccc1[N+](=O)[O-]|28|387.4560000000001|2.769120000000001|83.11|5|1|0.3809523809523809|8|2|2|28|0|0.3259199840621803|0.810676386841685|3.060833253164687|-0.6988723344763608|1|0|False|1|1
52438|7-methoxy-2,3-dimethyl-8-morpholin-4-ium-4-ylchromen-4-one;chloride|COc1ccc2c(=O)c(C)c(C)oc2c1[NH+]1CCOCC1|21|290.33900000000006|0.96504|53.11|4|1|0.4375|2|3|2|21|0|0.8950987518531428|0.581650871703432|3.787498639988885|0.0763518134021714|1|0|False|1|1
52439|7-methoxy-2,3-dimethyl-8-morpholin-4-ylchromen-4-one|COc1ccc2c(=O)c(C)c(C)oc2c1N1CCOCC1|21|289.331|2.25504|51.91|5|0|0.4375|2|3|2|21|0|0.8484907136632602|0.5143562105773054|2.466556788619913|-0.3764427088386382|1|0|False|1|1
52440|(1R,2R)-1,2,3,4-tetrahydrochrysene-1,2-diol|OC1CCc2c(ccc3c2ccc2ccccc23)C1O|20|264.324|3.333500000000002|40.46|2|2|0.2222222222222222|0|4|3|20|4|0.6113651134263395|0.3813732809985961|2.935781829777815|0.96388670887913|1|0|False|1|1
52445|3-cyano-1-methyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidine|Cc1[nH]cnc1CSCCN=C(NC#N)N(C)N=O|19|281.345|0.9912|109.53|6|2|0.5|6|1|1|19|0|0.1529868175101072|0.4730887094871979|3.703187114787216|-1.053046924391221|1|0|True|1|1
52449|2-(4-benzoyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-chloroethyl)-ethylazanium;chloride|CC[NH+](CCCl)CCOc1cc(C)c(OC(=O)c2ccccc2)cc1C(C)C|28|404.95800000000014|3.860020000000002|39.97|3|1|0.4347826086956521|10|2|2|28|2|0.3710799547742752|0.4833318792137351|3.614181621499181|-0.2759792862472142|1|0|False|1|1
52451|2-benzylsulfanyl-3-phenylprop-2-enamide|NC(=O)C(=Cc1ccccc1)SCc1ccccc1|19|269.369|3.446200000000002|43.09|2|1|0.0625|5|2|2|19|0|0.8448269378782838|0.4576294468177324|2.114678873594448|-0.5529193935136366|1|0|False|1|1
52452|N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide|CNC(=O)C=Cc1cc(OC)c(OC)c(OC)c1|18|251.28199999999995|1.4715999999999998|56.790000000000006|4|1|0.3076923076923077|5|1|1|18|0|0.805113481088914|0.472515052731257|2.032498628503689|0.1936235208065166|1|0|False|1|1
52453|2-(4-methylphenyl)sulfanyl-3-phenylprop-2-enamide|Cc1ccc(SC(=Cc2ccccc2)C(N)=O)cc1|19|269.369|3.613520000000002|43.09|2|1|0.0625|4|2|2|19|0|0.6802773890989151|0.4468803741029147|2.2080848409604155|-0.7530237646957314|1|0|False|1|1
52470|N-[3,3-dicyano-2-(4-methylsulfanylphenyl)prop-2-enyl]acetamide|CSc1ccc(C(CNC(C)=O)=C(C#N)C#N)cc1|19|271.345|2.3453600000000003|76.68|4|1|0.2142857142857142|4|1|1|19|0|0.6732876104533483|0.4948427321643546|2.7495702452996653|-0.8479661488310949|1|0|True|1|1
52485|2-(diethylaminomethyl)-4-[(7-methylquinolin-4-yl)amino]phenol|CCN(CC)Cc1cc(Nc2ccnc3cc(C)ccc23)ccc1O|25|335.4510000000001|4.834220000000005|48.39|4|2|0.2857142857142857|6|3|3|25|0|0.6332457882678454|0.8104450417725256|2.2429834138581164|-1.0797986344715638|1|0|True|1|1
52486|4-chloro-2-[[6-[(5-chloro-2-hydroxyphenyl)methylimino]hexylideneamino]methyl]phenol|Oc1ccc(Cl)cc1CN=CCCCCC=NCc1cc(Cl)ccc1O|26|393.3140000000001|5.806800000000004|65.18|4|2|0.3|9|2|2|26|0|0.4172974880143777|0.7048987722247843|3.0671039177380885|-0.0055814896211346|0|0|True|1|1
52487|N-(anthracen-1-ylmethylideneamino)-1,1-dioxothiophen-3-amine|O=S1(=O)C=CC(NN=Cc2cccc3cc4ccccc4cc23)=C1|24|334.40000000000003|3.700000000000003|58.53|4|1|0.0|3|4|3|24|0|0.4512737054223837|0.7646818507538584|2.9698613754185885|-0.4853513415320123|1|0|False|1|1
52489|14-(7-oxobenzo[a]phenalen-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one|O=C1c2ccccc2-c2c(-n3nc4c5c(cccc53)C(=O)c3ccccc3-4)ccc3cccc1c23|35|448.48100000000017|6.601500000000004|51.96|4|0|0.0|1|8|6|35|0|0.2842211746811056|0.3390018213313163|2.620204876829657|-0.1438163505803285|0|1|False|1|1
52490|1-amino-2-bromo-4-[2-(2-hydroxyethylsulfonyl)-4-methylanilino]anthracene-9,10-dione|Cc1ccc(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)CCO)c1|32|515.3850000000003|3.624720000000001|126.56|7|3|0.1304347826086956|5|4|3|32|0|0.3467350307868275|0.6715203332471811|2.700916113025308|-0.5960033579703593|0|0|True|1|1
52492|1-[(7-oxobenzo[a]phenalen-2-yl)amino]anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Nc3cc4c5c(cccc5c3)C(=O)c3ccccc3-4)cccc21|35|451.48100000000017|6.570200000000005|63.24|4|1|0.0|2|7|5|35|0|0.3228968071345896|0.5650174622167347|2.3742588591694176|-0.2158903870953285|0|1|True|1|1
52493|1-(2,4,6-trimethylanilino)anthracene-9,10-dione|Cc1cc(C)c(Nc2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1|26|341.41000000000014|5.130860000000004|46.17|3|1|0.1304347826086956|2|4|3|26|0|0.5495710825022586|0.581682842328839|2.078061101687052|-0.3739148869875306|0|0|True|1|1
52494|1-(9,10-dihydroanthracene-9-carbonyloxy)propan-2-yl-diethylazanium;chloride|CC[NH+](CC)C(C)COC(=O)C1c2ccccc2Cc2ccccc21|25|338.4710000000001|2.5791000000000013|30.74|2|1|0.4090909090909091|6|3|2|25|2|0.820916818181928|0.4526696690601808|3.7055571239974094|-0.0524341943700348|1|0|False|1|1
52499|(12S)-7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene|COc1cc2c(cc1OC)-c1c3c(c(OC)c4c1C(C2)N(C)CC4)OCO3|27|369.4170000000002|3.193200000000002|49.39|6|0|0.4285714285714285|3|5|2|27|2|0.8282226900220926|0.5605331630341774|3.2683990627274104|1.496526697191163|1|0|False|1|1
52500|(2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoic acid;trihydrate|Cc1ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)O)cc1|22|328.39400000000006|-0.2198799999999985|147.86999999999998|4|4|0.3846153846153846|8|1|1|22|2|0.2944390835621371|0.3066315666848397|2.546464498510288|-0.2375587231183272|0|0|False|1|1
52501|(2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoic acid|Cc1ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)O)cc1|22|328.39400000000006|-0.2198799999999985|147.86999999999998|4|4|0.3846153846153846|8|1|1|22|2|0.2944390835621371|0.3066315666848397|2.546464498510288|-0.2375587231183272|0|0|False|1|1
52520|4-(3-chlorophenyl)-2,3-diphenyl-1,2,4-oxadiazolidin-5-one|O=C1ON(c2ccccc2)C(c2ccccc2)N1c1cccc(Cl)c1|25|350.80500000000006|5.417000000000003|32.78|3|0|0.05|3|4|3|25|2|0.6321651390606438|0.4865722820883733|2.71437938612656|-0.9270409878488|0|0|False|1|1
52525|3-(2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCC1CCCCc2[nH]c3ccc(F)cc3c21|21|289.418|3.0417000000000005|20.23|0|2|0.5555555555555556|4|3|2|21|2|0.8070751687852548|0.289501804037143|3.869921306736144|-0.1075664175865809|1|0|True|1|1
52526|3-(2-fluoro-5,6,7,8,9,10-hexahydrocyclohepta[b]indol-10-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1CCCCc2[nH]c3ccc(F)cc3c21|21|288.41|4.458800000000004|19.03|1|1|0.5555555555555556|4|3|2|21|2|0.8230305941611658|0.3145662210879635|2.9575936144284523|-0.472317215944438|1|0|True|1|1
52527|dimethyl-[3-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-yl)propyl]azanium;chloride|C[NH+](C)CCCn1c2c(c3ccccc31)CCCCC2|20|271.42800000000005|2.4448|9.37|1|1|0.5555555555555556|4|3|2|20|0|0.8183136775906158|0.2589747276990274|3.088876538097008|-0.52000813283099|1|0|True|1|1
52528|N,N-dimethyl-3-(7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-5-yl)propan-1-amine|CN(C)CCCn1c2c(c3ccccc31)CCCCC2|20|270.42|3.861900000000003|8.17|2|0|0.5555555555555556|4|3|2|20|0|0.7658723950129909|0.2504453091686727|2.113644177354301|-0.9853952991672396|1|0|True|1|1
52529|2-(3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)acetonitrile|COc1ccc(C(C#N)=C2C=CC(=NO)C(Cl)=C2)cc1|20|286.718|3.495080000000001|65.61|4|1|0.0666666666666666|2|2|1|20|0|0.5139611708740519|0.4414554004838718|2.946153982204624|-0.321597668226495|1|0|True|1|1
52534|2-(2-benzhydryloxyethyl)guanidine|NC(N)=NCCOC(c1ccccc1)c1ccccc1|20|269.348|2.066|73.63000000000001|2|2|0.1875|6|2|2|20|0|0.478735644778392|0.5105813009081214|2.059391126956424|0.12168156865412|1|0|False|1|1
52536|2-[2-(2,3-dihydro-1H-indol-2-yl)ethyl]guanidine|NC(N)=NCCC1Cc2ccccc2N1|15|204.277|0.6866999999999999|76.43|2|3|0.3636363636363636|3|2|1|15|2|0.5004773749130025|0.2732518506475112|3.0681292129790894|1.1458606155994735|1|0|False|1|1
52542|3-[[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]benzonitrile|COCC1CN(c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)O1|25|338.36300000000006|3.108880000000002|71.79|5|0|0.2631578947368421|6|3|2|25|2|0.8091238644914096|0.6772446079430339|2.653610076326771|-1.2058724607986724|1|0|False|1|1
52546|6-hydroxy-6-oxohexanoate;5-(1H-indol-3-yl)pentyl-dimethylazanium|C[NH+](C)CCCCCc1c[nH]c2ccccc12|17|231.36300000000008|2.0252|20.23|0|2|0.4666666666666667|6|2|2|17|0|0.7095929040119128|0.277859654675284|3.019438952327212|0.2004989285312923|1|0|False|1|1
52547|5-(1H-indol-3-yl)-N,N-dimethylpentan-1-amine|CN(C)CCCCCc1c[nH]c2ccccc12|17|230.35500000000005|3.442300000000002|19.03|1|1|0.4666666666666667|6|2|2|17|0|0.7531283078198024|0.304530019779933|1.8566191721074323|-0.2770482988647664|1|0|False|1|1
52548|3-(1H-indol-3-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCc1c[nH]c2ccccc12|15|203.30900000000003|1.245|20.23|0|2|0.3846153846153846|4|2|2|15|0|0.7456515084900941|0.257558508102211|3.1330422422386217|0.090284283214798|1|0|False|1|1
52549|3-(1H-indol-3-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCc1c[nH]c2ccccc12|15|202.301|2.662100000000001|19.03|1|1|0.3846153846153846|4|2|2|15|0|0.8072523363524364|0.2847278197615269|1.8340154086071383|-0.5245632760288687|1|0|False|1|1
52551|N-(2-ethoxyethyl)-1-(1H-indol-3-yl)methanimine|CCOCCN=Cc1c[nH]c2ccccc12|16|216.284|2.6233000000000004|37.38|2|1|0.3076923076923077|5|2|2|16|0|0.6051328556488031|0.4143896418447332|2.5011049401601166|-0.6187511923326188|1|0|False|1|1
52553|2-(1H-indol-3-yl)ethyl-(2-sulfanylethyl)azanium;chloride|SCC[NH2+]CCc1c[nH]c2ccccc12|15|221.34900000000005|1.2035999999999991|32.4|1|3|0.3333333333333333|5|2|2|15|0|0.5007845786323509|0.3006190502322419|3.444652349573147|-0.2034350552143419|1|0|False|1|1
52554|2-[2-(1H-indol-3-yl)ethylamino]ethanethiol|SCCNCCc1c[nH]c2ccccc12|15|220.34100000000004|2.2298|27.82|2|3|0.3333333333333333|5|2|2|15|0|0.5230606061218714|0.3534380567156446|2.1916446572654564|-0.3503286181633419|1|0|False|1|1
52555|2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]azanium;chloride|COc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1|21|281.379|2.4826|41.63|1|2|0.2222222222222222|6|3|3|21|0|0.6696973146426667|0.427311050041926|2.7640478387944523|-0.2020790474793824|1|0|False|1|1
52556|2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine|COc1ccc(CNCCc2c[nH]c3ccccc23)cc1|21|280.37100000000004|3.5088000000000017|37.05|2|2|0.2222222222222222|6|3|3|21|0|0.6779861072668387|0.5004521399604992|1.7473872928887442|-0.5708850198035729|1|0|False|1|1
52558|3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid|Cc1[nH]c2ccc(Cl)cc2c1CCC(=O)O|16|237.68599999999995|3.1469200000000006|53.09|1|2|0.25|3|2|2|16|0|0.8617416501396621|0.3638038091750347|2.002938335488192|-0.7616327375051001|1|0|True|1|1
52559|3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid|Cc1ccc2[nH]c(C)c(CCC(=O)O)c2c1|16|217.268|2.801940000000001|53.09|1|2|0.3076923076923077|3|2|2|16|0|0.830156561287653|0.3553498530726063|1.982357915907772|-0.531873469769725|1|0|True|1|1
52562|1-(1H-indol-3-yl)-N-pyridin-3-ylmethanimine|C(=Nc1cccnc1)c1c[nH]c2ccccc12|17|221.263|3.313500000000001|41.04|2|1|0.0|2|3|3|17|0|0.662492721158824|0.4041646875562247|2.3605045908903293|-1.0788779486432998|1|0|False|1|1
52563|1-(1H-indol-3-yl)-N-pyridin-4-ylmethanimine|C(=Nc1ccncc1)c1c[nH]c2ccccc12|17|221.263|3.313500000000001|41.04|2|1|0.0|2|3|3|17|0|0.662492721158824|0.4041646875562247|2.408900970980828|-0.9635390958996528|1|0|False|1|1
52565|2-[5-[(3-chlorophenyl)carbamoyloxy]-1H-indol-3-yl]ethylazanium;chloride|[NH3+]CCc1c[nH]c2ccc(OC(=O)Nc3cccc(Cl)c3)cc12|23|330.795|3.216600000000001|81.75999999999999|2|3|0.1176470588235294|4|3|3|23|0|0.6861386951046269|0.5304714922624344|2.608236975771037|-1.104400675526722|1|0|False|1|1
52567|2-[5-(diethylcarbamoyloxy)-1H-indol-3-yl]ethylazanium;acetate|CCN(CC)C(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1|20|276.36|1.7928999999999995|72.97|2|2|0.4|5|2|2|20|0|0.8735350718521527|0.5077567283526552|2.8795342019848444|-0.5827012960930698|1|0|False|1|1
52569|2-[5-(methylcarbamoyloxy)-1H-indol-3-yl]ethylazanium;chloride|CNC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1|17|234.279|0.6704999999999999|81.75999999999999|2|3|0.25|3|2|2|17|0|0.729186525202858|0.3972096593950904|2.9368733126097872|-0.1871364750751529|1|0|False|1|1
52571|2-[5-(phenylcarbamoyloxy)-1H-indol-3-yl]ethylazanium;chloride|[NH3+]CCc1c[nH]c2ccc(OC(=O)Nc3ccccc3)cc12|22|296.35|2.563200000000001|81.75999999999999|2|3|0.1176470588235294|4|3|3|22|0|0.6912658532711491|0.5092532729775995|2.511939222571373|-0.7528339084147544|1|0|False|1|1
52573|2-(1,3-dihydroisoindol-2-yl)-N,N-diethylethanamine|CCN(CC)CCN1Cc2ccccc2C1|16|218.344|2.3440000000000003|6.48|2|0|0.5714285714285714|5|2|1|16|0|0.7482648720416668|0.143448267059119|1.9856565021041843|-1.5179739234691811|1|0|False|1|1
52584|1-hydroxy-5-[(5-hydroxy-6-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2cc(Nc3cccc4c(O)c(S(=O)(=O)O)ccc34)ccc2c1O|31|461.4730000000002|3.6412000000000018|161.23|7|5|0.0|4|4|4|31|0|0.2856706727690649|0.3069303221063393|2.6068121198919894|-0.4415703240280096|1|0|False|1|1
52585|3,9-bis(2-chloropropyl)-2,4,8,10-tetrahydro-[1,3]benzoxazino[6,5-f][1,3]benzoxazine|CC(Cl)CN1COc2ccc3c4c(ccc3c2C1)OCN(CC(C)Cl)C4|26|395.33000000000027|4.398200000000004|24.940000000000005|4|0|0.5|4|4|2|26|4|0.7169824202270801|0.5273259779506133|3.970826902443484|-0.2963520543199846|1|0|False|1|1
52586|3,9-dicyclohexyl-2,4,8,10-tetrahydro-[1,3]benzoxazino[6,5-f][1,3]benzoxazine|c1cc2c3c(ccc2c2c1OCN(C1CCCCC1)C2)OCN(C1CCCCC1)C3|30|406.5700000000003|5.809000000000005|24.940000000000005|4|0|0.6153846153846154|2|6|2|30|0|0.6283448162079804|0.4662131913537287|2.864837109661268|-0.1963455309618267|0|1|False|1|1
52587|[(2S)-2-benzoyloxy-1,2,3,4-tetrahydronaphthalen-1-yl]-dimethylazanium;chloride|C[NH+](C)C1c2ccccc2CCC1OC(=O)c1ccccc1|22|296.39|2.044|30.74|2|1|0.3157894736842105|3|3|2|22|4|0.8788637158515726|0.3951407804993109|3.5187439955898068|0.3877958970617136|1|0|False|1|1
52589|2-benzylsulfanyl-3-chloronaphthalene-1,4-dione|O=C1C(Cl)=C(SCc2ccccc2)C(=O)c2ccccc21|21|314.793|4.449400000000003|34.14|3|0|0.0588235294117647|3|3|2|21|0|0.8390740685669346|0.4316019957613805|2.1710166973552454|-0.505450540048857|1|0|True|1|1
52590|2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]naphthalene-1,4-dione|O=C1C=C(NC(CO)(CO)CO)C(=O)c2ccccc21|20|277.276|-0.7452000000000008|106.86|6|4|0.2857142857142857|5|2|1|20|0|0.5642734405486194|0.3181158224286456|2.8232657254613684|0.5567150776704499|1|0|True|1|1
52591|2-chloro-3-(2-hydroxyethyl)naphthalene-1,4-dione|O=C1C(Cl)=C(CCO)C(=O)c2ccccc21|16|236.654|1.9409|54.37|3|1|0.1666666666666666|2|2|1|16|0|0.853911614228909|0.3427212191563102|2.283694279544136|0.6029344540225|1|0|True|1|1
52592|2-chloro-3-(3-methylbutylamino)naphthalene-1,4-dione|CC(C)CCNC1=C(Cl)C(=O)c2ccccc2C1=O|19|277.75100000000003|3.1517000000000017|46.17|3|1|0.3333333333333333|4|2|1|19|0|0.9195229345181826|0.3972800200487887|2.2705252748854647|-0.1487304969201736|1|0|True|1|1
52595|N-amino-N'-[3-[4-(diaminomethylideneamino)phenyl]-1-benzofuran-5-yl]methanimidamide|NNC=Nc1ccc2occ(-c3ccc(N=C(N)N)cc3)c2c1|23|308.345|2.1278|127.95|4|4|0.0|4|3|3|23|0|0.2539030261900828|0.5189581349033824|2.856206905840967|-0.281038914436913|0|0|False|1|1
52598|2-[2-(5-carbamimidoyl-3-methyl-1-benzofuran-2-yl)ethenyl]-3-methyl-1-benzofuran-5-carboximidamide|Cc1c(C=Cc2oc3ccc(C(=N)N)cc3c2C)oc2ccc(C(=N)N)cc12|28|372.4280000000001|4.534380000000001|126.02|4|4|0.0909090909090909|4|4|4|28|0|0.3098472550439476|0.4990045200583639|2.988716420402307|0.0432602760788142|0|0|False|1|1
52599|2-[6-(5-carbamimidoyl-1-benzofuran-2-yl)hexa-1,3,5-trienyl]-1-benzofuran-5-carboximidamide|N=C(N)c1ccc2oc(C=CC=CC=Cc3cc4cc(C(=N)N)ccc4o3)cc2c1|30|396.45000000000016|5.0299400000000025|126.02|4|4|0.0|6|4|4|30|0|0.207039460939764|0.5253300979148311|3.100228952237297|0.2056291881858733|0|0|False|1|1
52600|2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1H-indole-6-carboximidamide|N=C(N)c1ccc2oc(C=Cc3cc4ccc(C(=N)N)cc4[nH]3)cc2c1|26|343.39000000000004|3.6526400000000017|128.67000000000002|3|5|0.0|4|4|4|26|0|0.2863236763357224|0.3120907610909183|2.866546121480294|-0.0159426615657923|0|0|False|1|1
52601|2-[4-(3-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide|N=C(N)c1cccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)c1|28|369.42800000000005|4.195340000000002|124.76000000000002|3|5|0.0|5|4|4|28|0|0.2673493213814776|0.3312744739854424|2.3285783138934324|-0.6444346692181107|0|0|False|1|1
52603|6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-1H-indole|c1cc(C2=NCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)cc1|32|421.5040000000001|4.326800000000002|73.80000000000001|5|3|0.1538461538461538|5|6|4|32|0|0.449157557460822|0.7683963228610899|2.7466627039343976|-0.49187459539405|1|1|False|1|1
52604|6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]ethenyl]-1H-indole|C(=Cc1cc2ccc(C3=NCCN3)cc2[nH]1)c1ccc(Oc2ccc(C3=NCCN3)cc2)cc1|34|447.5420000000002|4.830200000000003|73.8|5|3|0.1428571428571428|6|6|4|34|0|0.3963782363359366|0.7843586389919258|2.9334675177623826|-0.2139801165335764|1|1|False|1|1
52606|2-[4-(4-carbamimidoylphenyl)buta-1,3-dienyl]-1-benzofuran-5-carboximidamide|N=C(N)c1ccc(C=CC=Cc2cc3cc(C(=N)N)ccc3o2)cc1|25|330.391|3.727540000000002|112.88|3|4|0.0|5|3|3|25|0|0.3245823928699991|0.492762359684367|2.668335309849448|0.242654648193088|0|0|False|1|1
52609|2-[4-[(4-carbamimidoylanilino)diazenyl]phenyl]-1-benzofuran-5-carboximidamide|N=C(N)c1ccc(NN=Nc2ccc(-c3cc4cc(C(=N)N)ccc4o3)cc2)cc1|30|397.44200000000006|4.778740000000002|149.63|5|5|0.0|6|4|4|30|0|0.1376338352171152|0.3840828635244057|2.6894683082301416|-0.2360367735311466|0|0|True|1|1
52610|2-isoquinolin-2-ium-2-yl-1-phenylethanone;chloride|O=C(C[n+]1ccc2ccccc2c1)c1ccccc1|19|248.305|3.010200000000001|20.95|1|0|0.0588235294117647|3|3|3|19|0|0.5153408506636491|0.2673848287268754|2.0650445479201203|-0.4968242780863948|1|0|False|1|1
52611|2-isoquinolin-2-ium-2-yl-1-phenylethanone|O=C(C[n+]1ccc2ccccc2c1)c1ccccc1|19|248.305|3.010200000000001|20.95|1|0|0.0588235294117647|3|3|3|19|0|0.5153408506636491|0.2673848287268754|2.0650445479201203|-0.4968242780863948|1|0|False|1|1
52617|1,5-diisothiocyanatonaphthalene|S=C=Nc1cccc2c(N=C=S)cccc12|16|242.328|4.308400000000002|24.72|4|0|0.0|2|2|2|16|0|0.5787682427225526|0.3978988903384267|2.994550482037296|-0.4904563260319937|1|0|False|1|1
52621|3-benzyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane|CN1CC2CC(C1)CN(Cc1ccccc1)C2|17|230.355|2.0701|6.48|2|0|0.6|2|3|1|17|4|0.7672118268299896|0.1240066878391613|3.497422056448852|-0.604818190905094|1|0|False|1|1
52622|dimethyl-[3-phenyl-3-(phenylcarbamoyloxy)propyl]azanium;chloride|C[NH+](C)CCC(OC(=O)Nc1ccccc1)c1ccccc1|22|299.39400000000006|2.511|42.77|2|2|0.2777777777777778|6|2|2|22|2|0.8604874409457341|0.4785150251615122|3.158000054479742|-0.4076889147604499|1|0|False|1|1
52627|4-piperidin-1-yl-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethyl]piperidine-4-carboxamide|NC(=O)C1(N2CCCCC2)CCN(CC=C2c3ccccc3C=Cc3ccccc32)CC1|32|427.59200000000016|4.407900000000004|49.57000000000001|3|1|0.3928571428571428|4|5|2|32|0|0.6710735537570396|0.6547477949300533|2.854139974801829|-0.0931440880288062|1|1|False|1|1
52630|2-hydroxy-5-sulfobenzoic acid;2-(1H-indol-3-yl)-N-methylethanamine|O=C(O)c1cc(S(=O)(=O)O)ccc1O|14|218.186|0.3371|111.9|4|3|0.0|2|1|1|14|0|0.6167337404257873|0.3440008386135563|1.901442124153677|-0.3755173015288428|1|0|False|1|1
52634|N-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylhex-4-en-1-amine|CC=CCC(CNCCN1CCOCC1)c1cccc2ccccc12|25|338.495|3.8114000000000026|24.5|3|1|0.4545454545454545|8|3|2|25|2|0.5850032731921093|0.5120264870207527|2.8899692759109694|-0.5975834559435039|1|0|False|1|1
52635|N'-(2-bromobenzoyl)naphthalene-1-carbohydrazide|O=C(NNC(=O)c1cccc2ccccc12)c1ccccc1Br|23|369.218|3.677100000000002|58.2|2|2|0.0|2|3|3|23|0|0.6774773380289445|0.5193063433882235|1.7669152974493567|-1.1488270483694478|1|0|False|1|1
52636|N-(4-methoxybenzoyl)iminonaphthalene-1-carboxamide|COc1ccc(C(=O)N=NC(=O)c2cccc3ccccc23)cc1|24|318.33200000000005|4.281200000000003|68.09|3|0|0.0526315789473684|3|3|3|24|0|0.6767719293931541|0.5565791875670636|2.115323773889683|-0.6571890823805457|1|0|True|1|1
52637|1,12-bis(1,2,3,4-tetrahydroisoquinolin-1-yl)dodecane-2,11-dione|O=C(CCCCCCCCC(=O)CC1NCCc2ccccc21)CC1NCCc2ccccc21|34|460.6620000000002|5.799600000000006|58.2|4|2|0.5333333333333333|13|4|2|34|4|0.3710151156958415|0.6166410161728093|3.49593944511178|0.4037373094301765|0|1|False|1|1
52638|1-(4-methoxyphenyl)-3-phenyl-2,3-bis(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one|COc1ccc(C(=O)C(C2NCCc3ccccc32)C(c2ccccc2)C2NCCc3ccccc32)cc1|38|502.6580000000002|6.051900000000006|50.36|4|2|0.2647058823529412|7|6|4|38|8|0.3021204422325759|0.7879465124774797|3.8399313849784535|0.125062641226821|0|1|False|1|1
52639|6-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-1H-indole|c1cc(Oc2ccc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)cc2)cc(C2=NCCN2)c1|32|421.5040000000001|4.326800000000003|73.8|5|3|0.1538461538461538|5|6|4|32|0|0.449157557460822|0.7683963228610899|2.7871165500882444|-0.5791716273712376|1|1|False|1|1
52641|2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid|O=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O|26|356.2900000000001|1.5922999999999998|138.04999999999998|6|2|0.1176470588235294|5|3|2|26|2|0.4710928540817153|0.6737416976970515|2.696062571217256|-0.6086439847967692|1|0|False|1|1
52642|N-(dibenzylamino)sulfanyl-N'-(2,4-dimethylphenyl)methanimidamide|Cc1ccc(N=CNSN(Cc2ccccc2)Cc2ccccc2)c(C)c1|27|375.54100000000017|5.818440000000005|27.630000000000003|3|1|0.1739130434782608|8|3|3|27|0|0.3053896022764154|0.5978215306727905|2.739369194554671|-0.7983275926448479|0|0|False|1|1
52646|4-acetyl-3-(4-hydroxy-3-methoxyphenyl)-2H-furan-5-one|COc1cc(C2=C(C(C)=O)C(=O)OC2)ccc1O|18|248.234|1.3001999999999998|72.83000000000001|5|1|0.2307692307692307|3|2|1|18|0|0.6443926178997371|0.4657404358659294|2.5575984715178173|1.1600341866696278|1|0|False|1|1
52647|3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one|O=C1OCCC1=Cc1ccc(OCc2ccccc2)cc1|21|280.323|3.595900000000002|35.53|3|0|0.1666666666666666|4|3|2|21|0|0.6338724621368614|0.4422988692216778|1.979037913236139|0.0713564439405809|1|0|False|1|1
52650|N,N-diethyl-2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethanamine|CCN(CC)CCSCC(CC1CCCO1)c1cccc2ccccc12|26|371.59|5.567500000000006|12.47|3|0|0.5652173913043478|10|3|2|26|4|0.5068104318584931|0.3035603139900442|3.2823566923548526|-0.5821290117664|0|0|False|1|1
52651|2-[(2,4-dinitrophenoxy)methyl]oxolane|O=[N+]([O-])c1ccc(OCC2CCCO2)c([N+](=O)[O-])c1|19|268.2249999999999|2.0607999999999995|104.74|6|0|0.4545454545454545|5|2|1|19|2|0.59743448743311|0.3947634440943109|2.5922837996398123|-1.043810177839184|1|0|False|1|1
52652|N-ethyl-1-(furan-2-yl)-2-phenylethanamine|CCNC(Cc1ccccc1)c1ccco1|16|215.296|3.172900000000002|25.17|2|1|0.2857142857142857|5|2|2|16|2|0.8283368483268947|0.3781539352247074|2.331958256578657|-0.7760460921392747|1|0|False|1|1
52656|4-(3-azabicyclo[3.2.2]nonan-3-yl)-1-phenyl-2-thiophen-2-ylbutan-2-ol|OC(CCN1CC2CCC(CC2)C1)(Cc1ccccc1)c1cccs1|25|355.547|4.6905000000000046|23.47|3|1|0.5454545454545454|6|5|2|25|2|0.812386178907893|0.5348886723188555|3.820993508017613|-0.435611449542872|1|0|False|1|1
52658|3-(3-azabicyclo[3.2.2]nonan-3-yl)-1-(4-butylphenyl)-1-phenylpropan-1-ol|CCCCc1ccc(C(O)(CCN2CC3CCC(CC3)C2)c2ccccc2)cc1|29|391.5990000000001|5.777200000000006|23.47|2|1|0.5555555555555556|8|5|2|29|2|0.6166696776058811|0.4330586484815097|3.5677693677537814|-0.3513272978514138|0|0|False|1|1
52671|N-(azepan-1-yl)-1-(4-chloro-3-nitrophenyl)methanimine|O=[N+]([O-])c1cc(C=NN2CCCCCC2)ccc1Cl|19|281.74299999999994|3.4581000000000026|58.74|4|0|0.4615384615384615|3|2|1|19|0|0.484199390692027|0.3905833090401293|2.3367720204475955|-1.7950402751654262|1|0|False|1|1
52672|1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-amine|NC1CN(C2c3ccccc3CCc3ccccc32)C1|20|264.372|2.5175|29.26|2|1|0.3333333333333333|1|4|2|20|0|0.8573071984754517|0.3273022770759233|2.186494044728308|-0.1247592393208299|1|0|False|1|1
52673|N-benzyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-amine|c1ccc(CNC2CN(C3c4ccccc4CCc4ccccc43)C2)cc1|27|354.49700000000007|4.348600000000004|15.27|2|1|0.28|4|5|3|27|0|0.7493145527838854|0.4229021704866624|2.1416919233764826|-0.4440137261731888|1|0|False|1|1
52674|N-tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-amine|CC(C)(C)NC1CN(C2c3ccccc3CCc3ccccc32)C1|24|320.4800000000001|3.946900000000003|15.27|2|1|0.4545454545454545|2|4|2|24|0|0.901244131792674|0.3266019608127513|2.40239683113934|-0.3785564572881625|1|0|False|1|1
52675|1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylazetidin-3-amine|CN(C)C1CN(C2c3ccccc3CCc3ccc(Cl)cc32)C1|23|326.87100000000004|3.773800000000003|6.48|2|0|0.4|2|4|2|23|2|0.8285121484681|0.1968614895890104|2.749934441526328|-0.7307635526686476|1|0|False|1|1
52676|1-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N-methylazetidin-3-amine|CNC1CN(C2c3ccccc3CCc3ccc(Cl)cc32)C1|22|312.844|3.431600000000002|15.27|2|1|0.3684210526315789|2|4|2|22|2|0.9137050052921276|0.3232533182749406|2.729670384150072|-0.6039765553686318|1|0|False|1|1
52677|N-cyclohexyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-amine|c1ccc2c(c1)CCc1ccccc1C2N1CC(NC2CCCCC2)C1|26|346.51800000000026|4.481100000000003|15.27|2|1|0.5|3|5|2|26|0|0.8813009796258761|0.3622760662964616|2.322011907046079|-0.4374838630677922|1|0|False|1|1
52678|N-methyl-1-(11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl)azetidin-3-amine|CNC1CN(C2c3ccccc3C3CC3c3ccccc32)C1|22|290.41|3.2641000000000018|15.27|2|1|0.4|2|5|2|22|4|0.9130197274214708|0.3155066169097084|3.2252619214139813|0.07513223216755|1|0|False|1|1
52679|[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-yl]methanamine|NCC1CN(C2c3ccccc3CCc3ccccc32)C1|21|278.399|2.765100000000001|29.26|2|1|0.3684210526315789|2|4|2|21|0|0.9150157097958438|0.357744176782453|2.2229467730172896|-0.1820339382600952|1|0|False|1|1
52680|N,N-dimethyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-amine|CN(C)C1CN(C2c3ccccc3CCc3ccccc32)C1|22|292.42600000000004|3.120400000000002|6.48|2|0|0.4|2|4|2|22|0|0.8389302488585352|0.1893651781335543|2.2399783022417026|-0.3658125809717228|1|0|False|1|1
52681|N-ethyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-amine|CCNC1CN(C2c3ccccc3CCc3ccccc32)C1|22|292.42600000000004|3.168300000000002|15.27|2|1|0.4|3|4|2|22|0|0.9345669941904372|0.3413084852575999|2.250952203340603|-0.2531502461609045|1|0|False|1|1
52682|N-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azetidin-3-amine|CC(C)NC1CN(C2c3ccccc3CCc3ccccc32)C1|23|306.45300000000003|3.556800000000002|15.27|2|1|0.4285714285714285|3|4|2|23|0|0.9326072783254352|0.3471732866348749|2.3234509617850225|-0.4650565805020173|1|0|False|1|1
52690|N,N-dimethyl-1-(11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl)azetidin-3-amine|CN(C)C1CN(C2c3ccccc3C3CC3c3ccccc32)C1|23|304.43700000000007|3.6063000000000014|6.48|2|0|0.4285714285714285|2|5|2|23|4|0.8361427737246859|0.1923104419954165|3.2380251466416183|-0.0811812341557782|1|0|False|1|1
52694|(1S)-2-bromo-1-phenylethanol|OC(CBr)c1ccccc1|10|201.063|2.1149|20.23|1|1|0.25|2|1|1|10|2|0.7262234515172982|0.1778092964349206|2.321853206825642|-0.00222652793891|1|0|False|1|1
52695|2-chloro-1-(4-methylphenyl)-2-phenylethanone|Cc1ccc(C(=O)C(Cl)c2ccccc2)cc1|17|244.72100000000003|4.157820000000003|17.07|1|0|0.1333333333333333|3|2|2|17|2|0.5854070684379531|0.2330058786357688|2.1775340758368387|-0.5846517417843998|1|0|False|1|1
52696|2-bromo-1-phenylbutan-1-one|CCC(Br)C(=O)c1ccccc1|12|227.101|3.042800000000001|17.07|1|0|0.3|3|1|1|12|2|0.5724993534631321|0.1610871626049111|2.3037677092502733|-0.22777722759415|1|0|False|1|1
52734|2-(1-benzylpyrrol-2-yl)ethene-1,1,2-tricarbonitrile|N#CC(C#N)=C(C#N)c1cccn1Cc1ccccc1|20|258.284|2.8607400000000007|76.30000000000001|4|0|0.0625|3|2|2|20|0|0.7940668782283408|0.5511108291081073|2.6410599249460933|-0.7350661170268548|1|0|False|1|1
52735|1,3-dichloro-2-[(2,6-dichlorophenyl)methoxymethyl]benzene|Clc1cccc(Cl)c1COCc1c(Cl)cccc1Cl|19|336.045|6.017000000000003|9.23|1|0|0.1428571428571428|4|2|2|19|0|0.6636360190072449|0.2328482350252899|1.9378186611646893|-0.565928730601479|0|0|False|1|1
52737|N-[1-(4-cyclohexyloxyphenyl)ethyl]prop-2-en-1-amine|C=CCNC(C)c1ccc(OC2CCCCC2)cc1|19|259.3929999999999|4.234700000000004|21.26|2|1|0.5294117647058824|6|2|1|19|2|0.7717047921270993|0.2736934898402932|2.568718168290029|-0.2639679259963209|1|0|False|1|1
52739|dimethyl-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-2-yl]azanium;chloride|CC(CC=C1c2ccccc2CCc2ccccc21)[NH+](C)C|22|292.446|3.140000000000001|4.44|0|1|0.3333333333333333|3|3|2|22|2|0.886276024211|0.3606898951823943|3.4739275270072145|0.2213316912237545|1|0|True|1|1
52740|N,N-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butan-2-amine|CC(CC=C1c2ccccc2CCc2ccccc21)N(C)C|22|291.438|4.557100000000004|3.24|1|0|0.3333333333333333|3|3|2|22|2|0.8012066261993719|0.3371056704819553|2.79582203250172|-0.0327142026059227|1|0|True|1|1
52741|3,9-dihydroxy-6-oxo-7-(pentoxymethyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid|CCCCCOCc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2|33|458.5070000000004|5.560400000000005|122.52|7|3|0.44|11|3|2|33|0|0.2271799843542289|0.4611813471561825|3.030862115632233|1.2024025815339332|0|0|False|1|1
52743|6-oxobenzo[c]chromene-1-diazonium;tetrafluoroborate|N#[N+]c1cccc2oc(=O)c3ccccc3c12|17|223.211|3.4307800000000013|58.36|3|0|0.0|0|3|3|17|0|0.3329976042963606|0.4049948748403669|2.4891369115108866|0.214235570959747|1|0|False|1|1
52744|6-oxobenzo[c]chromene-1-diazonium|N#[N+]c1cccc2oc(=O)c3ccccc3c12|17|223.211|3.4307800000000013|58.36|3|0|0.0|0|3|3|17|0|0.3329976042963606|0.4049948748403669|2.4891369115108866|0.214235570959747|1|0|False|1|1
52745|3-(5,5-dioxo-11,12-dihydrobenzo[b][1,6]benzothiazocin-10-yl)-N,N-diethylpropan-1-amine|CCN(CC)CCCN1CCc2ccccc2S(=O)(=O)c2ccccc21|26|372.5340000000001|3.613800000000003|40.620000000000005|4|0|0.4285714285714285|6|3|2|26|0|0.776600518368596|0.6020500892509539|2.4691596349938063|-1.3215438048743389|1|0|False|1|1
52748|1-(2-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N-methylazetidin-3-amine|CNC1CN(C2c3ccccc3CSc3ccc(OC)cc32)C1|23|326.4650000000001|3.2939000000000016|24.5|4|1|0.3684210526315789|3|4|2|23|2|0.9353045159095116|0.5576959218413767|2.954807878858228|-0.570941523028626|1|0|False|1|1
52755|1,1-dichloro-N',N'-dimethyl-N-phenylmethanediamine|CN(C)C(Cl)(Cl)Nc1ccccc1|13|219.11500000000004|2.749000000000001|15.27|2|1|0.3333333333333333|3|1|1|13|0|0.4773378144665517|0.2224668022502632|2.562400629129705|-0.990221662621377|1|0|False|1|1
52756|2-(1H-imidazol-1-ium-1-yl)-1-naphthalen-1-ylethanone;chloride|O=C(C[NH+]1C=CN=C1)c1cccc2ccccc12|18|237.282|1.4204999999999994|33.870000000000005|2|1|0.0666666666666666|3|3|2|18|2|0.8048079397362707|0.3754544595268305|3.868929527390228|-0.2580697626801277|1|0|False|1|1
52757|2-imidazol-1-yl-1-naphthalen-1-ylethanone|O=C(Cn1ccnc1)c1cccc2ccccc12|18|236.274|2.919200000000002|34.89|3|0|0.0666666666666666|3|3|3|18|0|0.6552356872207629|0.4360354454149655|1.960279286659549|-1.337377176305128|1|0|False|1|1
52758|2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanone|O=C(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1|22|290.366|3.5512000000000024|34.89|3|0|0.1578947368421052|6|3|3|22|0|0.6506911215064661|0.5055903791668709|1.8796497477193004|-0.9432964864760184|1|0|False|1|1
52759|2-imidazol-1-yl-1-(2,3,5,6-tetramethylphenyl)ethanone|Cc1cc(C)c(C)c(C(=O)Cn2ccnc2)c1C|18|242.322|2.999680000000001|34.89|3|0|0.3333333333333333|3|2|2|18|0|0.7754322039536488|0.3994498288702001|2.421691407153609|-1.1155827030587284|1|0|False|1|1
52760|2-imidazol-1-yl-1-(2,3,4,5,6-pentamethylphenyl)ethanone|Cc1c(C)c(C)c(C(=O)Cn2ccnc2)c(C)c1C|19|256.349|3.3081000000000023|34.89|3|0|0.375|3|2|2|19|0|0.7896405940031674|0.4063527716390376|2.466923151669313|-0.910603799089953|1|0|False|1|1
52761|1-(4-bromo-2,3,5,6-tetramethylphenyl)-2-imidazol-1-ylethanone|Cc1c(C)c(C(=O)Cn2ccnc2)c(C)c(C)c1Br|19|321.218|3.7621800000000034|34.89|3|0|0.3333333333333333|3|2|2|19|0|0.8069011219091922|0.43603133641793|2.662889667506416|-0.8735753156304789|1|0|False|1|1
52762|2-imidazol-1-yl-1-(4-methylsulfanylphenyl)ethanone|CSc1ccc(C(=O)Cn2ccnc2)cc1|16|232.308|2.4879000000000007|34.89|4|0|0.1666666666666666|4|2|2|16|0|0.5997754770674424|0.4815014638896069|2.142936769662713|-1.8034679663160509|1|0|False|1|1
52763|1-(4-ethylsulfanylphenyl)-2-imidazol-1-ylethanone|CCSc1ccc(C(=O)Cn2ccnc2)cc1|17|246.335|2.878000000000001|34.89|4|0|0.2307692307692307|5|2|2|17|0|0.6007768603321966|0.502820012402738|2.197426707429253|-1.942970388858636|1|0|False|1|1
52764|2-imidazol-1-yl-1-(4-propylsulfanylphenyl)ethanone|CCCSc1ccc(C(=O)Cn2ccnc2)cc1|18|260.362|3.2681000000000022|34.89|4|0|0.2857142857142857|6|2|2|18|0|0.5903714555805387|0.5162437028354347|2.197895011790731|-1.7694413658256558|1|0|False|1|1
52765|2-imidazol-1-yl-1-(4-propan-2-ylsulfanylphenyl)ethanone|CC(C)Sc1ccc(C(=O)Cn2ccnc2)cc1|18|260.362|3.266500000000001|34.89|4|0|0.2857142857142857|5|2|2|18|0|0.6110826302732217|0.511911470905567|2.250317688435352|-1.838494419799017|1|0|False|1|1
52766|1-(4-butylsulfanylphenyl)-2-imidazol-1-ylethanone|CCCCSc1ccc(C(=O)Cn2ccnc2)cc1|19|274.38899999999995|3.6582000000000017|34.89|4|0|0.3333333333333333|7|2|2|19|0|0.4388907264606454|0.5240707292801454|2.179244747720322|-1.6876567847026214|1|0|False|1|1
52767|2-imidazol-1-yl-1-[4-(3-methylbutylsulfanyl)phenyl]ethanone|CC(C)CCSc1ccc(C(=O)Cn2ccnc2)cc1|20|288.416|3.904200000000002|34.89|4|0|0.375|7|2|2|20|0|0.5722006196322951|0.5325328320848439|2.2728178196829347|-1.5572798274056157|1|0|False|1|1
52768|2-imidazol-1-yl-1-(2-phenylsulfanylphenyl)ethanone|O=C(Cn1ccnc1)c1ccccc1Sc1ccccc1|21|294.379|3.917200000000003|34.89|4|0|0.0588235294117647|5|3|3|21|0|0.6690098847398097|0.5854975945893233|2.1520054070326644|-1.579552990598286|1|0|False|1|1
52769|2-imidazol-1-yl-1-(3-phenylsulfanylphenyl)ethanone|O=C(Cn1ccnc1)c1cccc(Sc2ccccc2)c1|21|294.379|3.917200000000003|34.89|4|0|0.0588235294117647|5|3|3|21|0|0.6690098847398097|0.5854975945893233|2.151248335072367|-1.4523481414510957|1|0|False|1|1
52770|2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)ethanone|O=C(Cn1ccnc1)c1ccc(Sc2ccccc2)cc1|21|294.379|3.917200000000002|34.89|4|0|0.0588235294117647|5|3|3|21|0|0.6690098847398097|0.5854975945893233|2.0757867966108297|-1.4483043736774288|1|0|False|1|1
52771|2-(1H-imidazol-1-ium-1-yl)-2-methyl-1-[4-(2-phenylethyl)phenyl]propan-1-ol;chloride|CC(C)(C(O)c1ccc(CCc2ccccc2)cc1)[NH+]1C=CN=C1|24|321.444|2.6818|37.03|2|2|0.2857142857142857|6|3|2|24|4|0.8431910678564007|0.4726583319910809|3.889083638284133|0.1116686992520708|1|0|False|1|1
52772|2-imidazol-1-yl-2-methyl-1-[4-(2-phenylethyl)phenyl]propan-1-ol|CC(C)(C(O)c1ccc(CCc2ccccc2)cc1)n1ccnc1|24|320.436|4.137000000000003|38.05|3|1|0.2857142857142857|6|3|3|24|2|0.741147047331603|0.6373607546470014|2.836633533772254|-0.2205988937182625|1|0|False|1|1
52774|2-imidazol-1-yl-1-(2-phenylphenyl)ethanol|OC(Cn1ccnc1)c1ccccc1-c1ccccc1|20|264.32800000000003|3.2837000000000014|38.05|3|1|0.1176470588235294|4|3|3|20|2|0.7849352718057113|0.5789857398148662|2.476277797210404|-0.750703950092875|1|0|False|1|1
52775|2-(1H-imidazol-1-ium-1-yl)-1-(3-phenylphenyl)ethanol;chloride|OC(C[NH+]1C=CN=C1)c1cccc(-c2ccccc2)c1|20|265.336|1.7849999999999997|37.03|2|2|0.1176470588235294|4|3|2|20|4|0.8685537691191759|0.4255305199929365|3.979664651339654|-0.050473910728155|1|0|False|1|1
52776|2-imidazol-1-yl-1-(3-phenylphenyl)ethanol|OC(Cn1ccnc1)c1cccc(-c2ccccc2)c1|20|264.32800000000003|3.2837000000000014|38.05|3|1|0.1176470588235294|4|3|3|20|2|0.7849352718057113|0.5789857398148662|2.410834772438566|-0.8666184873160552|1|0|False|1|1
52778|1-(4-hydroxyphenyl)-2-imidazol-1-ylethanone|O=C(Cn1ccnc1)c1ccc(O)cc1|15|202.213|1.4716|55.120000000000005|4|1|0.0909090909090909|3|2|2|15|0|0.7666353312335051|0.583255019180724|2.030369970324488|-0.9745369418914668|1|0|False|1|1
52780|1-(3,4-dihydroxyphenyl)-2-imidazol-1-ylethanone|O=C(Cn1ccnc1)c1ccc(O)c(O)c1|16|218.212|1.1771999999999998|75.35000000000001|5|2|0.0909090909090909|3|2|2|16|0|0.5987513340339892|0.6446209852246372|2.24349001380987|-0.6466063035903125|1|0|True|1|1
52783|1-methyl-2-[2-(9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaenyl)ethyl]piperidine|CN1CCCCC1CCC1CCc2ccccc2Cc2ccccc21|25|333.51900000000006|5.571700000000006|3.24|1|0|0.5|3|4|2|25|4|0.7093531860929068|0.351841080219394|3.045028482836301|0.2157962720394239|0|0|False|1|1
52790|N'-(3-methoxybenzoyl)naphthalene-1-carbohydrazide|COc1cccc(C(=O)NNC(=O)c2cccc3ccccc23)c1|24|320.348|2.9232000000000014|67.43|3|2|0.0526315789473684|3|3|3|24|0|0.7292222751894338|0.6691556233696718|1.6987210983044|-1.261028590889421|1|0|False|1|1
52804|trimethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]azanium;iodide|CC(Cc1cccc(C(F)(F)F)c1)N[N+](C)(C)C|18|261.311|2.847200000000001|12.03|1|1|0.5384615384615384|4|1|1|18|2|0.6489202224070548|0.1944392710240937|3.1708176785806685|-0.8597919698839663|1|0|False|1|1
52805|trimethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]azanium|CC(Cc1cccc(C(F)(F)F)c1)N[N+](C)(C)C|18|261.311|2.847200000000001|12.03|1|1|0.5384615384615384|4|1|1|18|2|0.6489202224070548|0.1944392710240937|3.1708176785806685|-0.8597919698839663|1|0|False|1|1
52808|3-(3,4-dimethoxyphenyl)butanamide|COc1ccc(C(C)CC(N)=O)cc1OC|16|223.272|1.6827|61.55|3|1|0.4166666666666667|5|1|1|16|2|0.8257177925876201|0.4026008855867655|2.270608970239067|-0.0272403995549687|1|0|False|1|1
52809|3-(1,3-benzodioxol-5-yl)-N-(1-hydroxypropan-2-yl)propanamide|CC(CO)NC(=O)CCc1ccc2c(c1)OCO2|18|251.28199999999995|0.8449|67.79|4|2|0.4615384615384615|5|2|1|18|2|0.8136098208906657|0.4859371692830409|2.4553203068660245|-0.1916989913134278|1|0|False|1|1
52811|N-(diaminomethylideneamino)-3-(4-formylphenyl)propanamide|NC(N)=NNC(=O)CCc1ccc(C=O)cc1|17|234.259|-0.2636999999999994|110.57|3|3|0.1818181818181818|5|1|1|17|0|0.2818043792145254|0.3477229945419899|2.1799922774215705|-0.5052716419544646|1|0|False|1|1
52812|4-[1,3-bis[(2-methoxyphenyl)methyl]imidazolidin-2-yl]-N,N-bis(2-chloroethyl)-3-methylaniline|COc1ccccc1CN1CCN(Cc2ccccc2OC)C1c1ccc(N(CCCl)CCCl)cc1C|37|542.5510000000002|6.312820000000007|28.18|5|0|0.4|12|4|3|37|0|0.2502278671840059|0.4828287836768513|2.7486666108025712|-0.5904646450894296|0|1|True|1|1
52813|2-(4-chlorophenyl)-1,3-diphenylimidazolidine|Clc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1|24|334.85|5.365400000000005|6.48|2|0|0.1428571428571428|3|4|3|24|0|0.6353826981860399|0.2358600712596371|1.9932737574028003|-0.7860634129250874|0|0|False|1|1
52815|2-(2,4-dichlorophenyl)-1,3-diphenylimidazolidine|Clc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)c(Cl)c1|25|369.2950000000001|6.018800000000004|6.48|2|0|0.1428571428571428|3|4|3|25|0|0.5571239487764991|0.2428228197155882|2.124937432172427|-0.8245361387985638|0|0|False|1|1
52816|1,3-diethyl-2-phenylimidazolidine|CCN1CCN(CC)C1c1ccccc1|15|204.31700000000004|2.3426|6.48|2|0|0.5384615384615384|3|2|1|15|0|0.7454046856976787|0.1309155244075332|2.2760973406286045|-0.4475160914913267|1|0|False|1|1
52817|2-(3-nitrophenyl)-1,3-diphenylimidazolidine|O=[N+]([O-])c1cccc(C2N(c3ccccc3)CCN2c2ccccc2)c1|26|345.402|4.620200000000003|49.620000000000005|4|0|0.1428571428571428|4|4|3|26|0|0.5112803395935954|0.6594727622123981|2.163494266791595|-0.9931359661948462|1|0|False|1|1
52818|N-[1-methyl-5-[(4-nitrophenyl)methylidene]-4-oxoimidazol-2-yl]acetamide|CC(=O)NC1=NC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)N1C|21|288.26300000000003|0.8997999999999999|104.91|5|1|0.1538461538461538|2|2|1|21|0|0.4942466808778488|0.4310686332517883|2.742267102213546|-0.9334356278345618|1|0|False|1|1
52823|1-(4-fluorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutan-1-one|O=C(CCCN1CCC2(CC1)COc1ccccc12)c1ccc(F)cc1|26|353.43700000000007|4.214800000000004|29.540000000000003|3|0|0.4090909090909091|5|4|2|26|0|0.7541628582791963|0.4677071975131648|2.7097337749579182|-0.6481743177366923|1|0|False|1|1
52824|1-(4-fluorophenyl)-4-(7-methoxyspiro[2H-1-benzofuran-3,4'-piperidin-1-ium]-1'-yl)butan-1-one;chloride|COc1cccc2c1OCC21CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1|28|384.47100000000006|2.806300000000001|39.97|3|1|0.4347826086956521|6|4|2|28|0|0.7789142810403209|0.6183992808252438|3.889789248060653|-0.0875690020858035|1|0|False|1|1
52825|1-(4-fluorophenyl)-4-(7-methoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one|COc1cccc2c1OCC21CCN(CCCC(=O)c2ccc(F)cc2)CC1|28|383.4630000000001|4.223400000000003|38.77|4|0|0.4347826086956521|6|4|2|28|0|0.7002701666338543|0.6011620337372782|2.8577499318213384|-0.5398435478236607|1|0|False|1|1
52827|1-(4-fluorophenyl)-4-(2-methoxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one|COC1Oc2ccccc2C12CCN(CCCC(=O)c1ccc(F)cc1)CC2|28|383.4630000000001|4.187300000000003|38.77|4|0|0.4347826086956521|6|4|2|28|2|0.7015121515632556|0.6011240536234049|3.416490609578304|-0.1390372218166714|1|0|False|1|1
52828|1-(4-fluorophenyl)-4-[4-(hydroxymethyl)-4-(2-hydroxyphenyl)piperidin-1-yl]butan-1-one|O=C(CCCN1CCC(CO)(c2ccccc2O)CC1)c1ccc(F)cc1|27|371.45200000000017|3.5203000000000024|60.77000000000001|4|2|0.4090909090909091|7|3|2|27|0|0.7313500853517421|0.7975985126919958|2.389279608191668|-0.3160273108066668|1|0|False|1|1
52829|1-(4-fluorophenyl)-4-[4-(2-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)piperidin-1-yl]butan-1-one|COc1cccc(C2(CO)CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1O|29|401.47800000000007|3.5289000000000024|70.0|5|2|0.4347826086956521|8|3|2|29|0|0.6625313834029138|0.8328127681335327|2.48088011851935|-0.2974072010599828|1|0|False|1|1
52833|2,6-dichloro-4-octylphenol|CCCCCCCCc1cc(Cl)c(O)c(Cl)c1|17|275.21900000000005|5.602000000000005|20.23|1|1|0.5714285714285714|7|1|1|17|0|0.6417906121629336|0.228976333681291|1.918703570383928|0.2249935978668235|0|0|False|1|1
52838|5-[(benzylamino)methyl]-2-phenyl-1,3-dioxan-5-amine|NC1(CNCc2ccccc2)COC(c2ccccc2)OC1|22|298.3860000000001|2.2193|56.510000000000005|4|2|0.3333333333333333|5|3|2|22|0|0.888490295315324|0.719602665243779|2.4456208719796564|-0.1809364395810318|1|0|False|1|1
52839|2-(4-chlorophenyl)-1,3-dioxan-5-amine|NC1COC(c2ccc(Cl)cc2)OC1|14|213.664|1.7127|44.48|3|1|0.4|1|2|1|14|0|0.7726953083393706|0.2954609039532535|2.4399590472306|-0.2501792233052571|1|0|False|1|1
52840|2-(4-chlorophenyl)-5-ethyl-1,3-dioxan-5-amine|CCC1(N)COC(c2ccc(Cl)cc2)OC1|16|241.718|2.492900000000001|44.48|3|1|0.5|2|2|1|16|0|0.8653845463963037|0.330430232479167|2.706637706117564|-0.0788719231062125|1|0|False|1|1
52841|N-(5-methyl-1,3-dioxan-5-yl)-1-phenylmethanimine|CC1(N=Cc2ccccc2)COCOC1|15|205.25699999999992|1.8685|30.82|3|0|0.4166666666666667|2|2|1|15|0|0.689973555743048|0.2411542492536958|3.058555496426294|-0.1014658200754999|1|0|False|1|1
52842|(2,2-dibenzyl-1,3-dioxolan-4-yl)methyl-diethylazanium;chloride|CC[NH+](CC)CC1COC(Cc2ccccc2)(Cc2ccccc2)O1|25|340.487|2.5082000000000013|22.9|2|1|0.4545454545454545|8|3|2|25|2|0.7979009168576915|0.4087203060781025|3.689306045768288|0.2046018067720039|1|0|False|1|1
52843|N-[(2,2-dibenzyl-1,3-dioxolan-4-yl)methyl]-N-ethylethanamine|CCN(CC)CC1COC(Cc2ccccc2)(Cc2ccccc2)O1|25|339.47900000000004|3.925300000000002|21.700000000000003|3|0|0.4545454545454545|8|3|2|25|2|0.7273670018355187|0.4185941583864944|2.867671483070712|-0.125232421866716|1|0|False|1|1
52844|(2,2-diphenyl-1,3-dioxolan-4-yl)methyl-diethylazanium;chloride|CC[NH+](CC)CC1COC(c2ccccc2)(c2ccccc2)O1|23|312.43300000000005|2.2278|22.9|2|1|0.4|6|3|2|23|2|0.883812219246653|0.4103666848447366|3.733134692343249|0.3101584986650261|1|0|False|1|1
52845|N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-N-ethylethanamine|CCN(CC)CC1COC(c2ccccc2)(c2ccccc2)O1|23|311.42500000000007|3.6449000000000025|21.700000000000003|3|0|0.4|6|3|2|23|2|0.8127079119675674|0.4213304688353796|2.837920915075742|-0.048356967246626|1|0|False|1|1
52846|2,2-dimethyl-4-[(2,3,4,5,6-pentachlorophenyl)sulfanylmethyl]-1,3-dioxolane|CC1(C)OCC(CSc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)O1|20|396.55000000000007|6.197200000000002|18.46|3|0|0.5|3|2|1|20|2|0.344360015039036|0.2846027311204791|3.463483017254192|0.22806356841335|0|0|False|1|1
52847|4-methyl-2-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3-dioxolane|CC1COC(C(C)Cc2ccc(C(C)C)cc2)O1|18|248.366|3.750000000000002|18.46|2|0|0.625|4|2|1|18|6|0.8076199623632717|0.2126583395306027|3.487409567830632|0.7224434568034312|1|0|False|1|1
52848|[2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methanol|OCC1COC(c2ccc(Cl)cc2)O1|14|214.648|1.7463|38.69|3|1|0.4|2|2|1|14|4|0.8153649036127957|0.3064840380875888|2.868762322996286|0.2942842199526356|1|0|False|1|1
52863|5,6-dimethoxy-3-methyl-2-methylsulfanyl-1H-benzimidazol-3-ium;chloride|COc1cc2[nH]c(SC)[n+](C)c2cc1OC|16|239.32|1.7314999999999998|38.13|3|1|0.3636363636363636|3|2|2|16|0|0.6545851620980385|0.4779517271120326|2.9455750487749057|-0.1662994864017249|1|0|False|1|1
52864|5,6-dimethoxy-3-methyl-2-methylsulfanyl-1H-benzimidazol-3-ium|COc1cc2[nH]c(SC)[n+](C)c2cc1OC|16|239.32|1.7314999999999998|38.13|3|1|0.3636363636363636|3|2|2|16|0|0.6545851620980385|0.4779517271120326|2.9455750487749057|-0.1662994864017249|1|0|False|1|1
52865|3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-dimethylpropan-1-amine|COc1cc2nc(SCCCN(C)C)[nH]c2cc1OC|20|295.408|2.623900000000001|50.38|5|1|0.5|7|2|2|20|0|0.6283896303923618|0.7228944253218128|2.2687309052815454|-1.4237961199098303|1|0|False|1|1
52867|1-(3-chlorophenyl)-N-[6-[(3-chlorophenyl)methylideneamino]hexyl]methanimine|Clc1cccc(C=NCCCCCCN=Cc2cccc(Cl)c2)c1|24|361.3159999999999|6.0918000000000045|24.72|2|0|0.3|9|2|2|24|0|0.381273392083437|0.3179063982387097|2.480447309484525|-0.558171403613975|0|0|False|1|1
52868|1-(1,3-benzodioxol-4-yl)-N-[6-(1,3-benzodioxol-4-ylmethylideneamino)hexyl]methanimine|C(=NCCCCCCN=Cc1cccc2c1OCO2)c1cccc2c1OCO2|28|380.4440000000002|4.242400000000004|61.640000000000015|6|0|0.3636363636363636|9|4|2|28|0|0.482122792295351|0.556564187377507|2.9894855666406848|-0.0134281380412071|1|0|False|1|1
52871|diethyl-[2-(5-methyl-2-phenylhexanoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C(CCC(C)C)c1ccccc1|22|306.47|2.674300000000001|30.74|2|1|0.631578947368421|10|1|1|22|2|0.6738122848283885|0.2378584223112034|3.678218105281399|0.0203793747189681|1|0|False|1|1
52873|6-naphthalen-1-yl-4-oxohex-5-enoic acid|O=C(O)CCC(=O)C=Cc1cccc2ccccc12|19|254.28500000000005|3.286900000000002|54.37|2|1|0.125|5|2|2|19|0|0.8328646764980443|0.4765926480255699|1.992010481986057|0.2485568268759052|1|0|False|1|1
52874|6-(3-nitrophenyl)-4-oxohex-5-enoic acid|O=C(O)CCC(=O)C=Cc1cccc([N+](=O)[O-])c1|18|249.222|2.0419|97.51|4|1|0.1666666666666666|6|1|1|18|0|0.4722889337980568|0.4864961232759147|2.150010088472291|-0.1685202538889777|1|0|False|1|1
52875|1-(4-chloro-1,3-benzodioxol-5-yl)-5,5-dimethylhex-1-en-3-ol|CC(C)(C)CC(O)C=Cc1ccc2c(c1Cl)OCO2|19|282.767|3.879000000000003|38.69|3|1|0.4666666666666667|3|2|1|19|2|0.914278935740324|0.3632031177694138|3.356653789591805|0.5080590766815107|1|0|False|1|1
52876|1,3-dichloro-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione|Cc1ccc(C2(c3ccc(C)cc3)C(=O)N(Cl)C(=O)N2Cl)cc1|23|349.2170000000001|4.118840000000003|40.620000000000005|2|0|0.1764705882352941|2|3|2|23|0|0.6045292576830522|0.3523478928775621|2.831177135611197|-0.1203457868715782|1|0|False|1|1
52884|N'-(3-fluorobenzoyl)naphthalene-1-carbohydrazide|O=C(NNC(=O)c1cccc2ccccc12)c1cccc(F)c1|23|308.312|3.053700000000001|58.2|2|2|0.0|2|3|3|23|0|0.7149029871788245|0.4884354819659657|1.7119460666801274|-1.6142741354057957|1|0|False|1|1
52885|N'-(4-fluorobenzoyl)naphthalene-1-carbohydrazide|O=C(NNC(=O)c1cccc2ccccc12)c1ccc(F)cc1|23|308.312|3.053700000000001|58.2|2|2|0.0|2|3|3|23|0|0.7149029871788245|0.4884354819659657|1.6524264862605484|-1.510096812061013|1|0|False|1|1
52886|N-benzyl-N-(4,5-dihydroimidazol-1-ylmethyl)aniline|C1=NCCN1CN(Cc1ccccc1)c1ccccc1|20|265.36|2.994600000000001|18.84|3|0|0.2352941176470588|5|3|2|20|0|0.8273415844730194|0.3843394231133204|2.444334256929899|-0.7503553177194051|1|0|False|1|1
52889|5,5-dimethyl-2-nonyl-3-phenyl-4H-imidazole|CCCCCCCCCC1=NC(C)(C)CN1c1ccccc1|22|300.49|5.824400000000006|15.6|2|0|0.65|9|2|1|22|0|0.5242294803308256|0.1923839805860257|2.4268881923515924|-0.2008083888158136|0|0|False|1|1
52894|3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-1H-indole;chloride|c1ccc2c(CC3=NCC[NH2+]3)c[nH]c2c1|15|200.265|0.6858999999999995|44.76|1|2|0.25|2|3|2|15|0|0.7160985486390687|0.299032152436203|3.5628438880346858|-0.1155849360535486|1|0|False|1|1
52895|2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-phenylethanone;chloride|O=C(CSC1=NCCN1)c1ccccc1|15|220.29700000000005|1.5617|41.46|4|1|0.2727272727272727|3|2|1|15|0|0.7859670050241606|0.3924805657560379|2.265781370552169|-1.2659084535112664|1|0|False|1|1
52896|2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-phenylethanone|O=C(CSC1=NCCN1)c1ccccc1|15|220.29700000000005|1.5617|41.46|4|1|0.2727272727272727|3|2|1|15|0|0.7859670050241606|0.3924805657560379|2.265781370552169|-1.2659084535112664|1|0|False|1|1
52897|2-(5,7-dimethyl-1H-indol-3-yl)acetic acid|Cc1cc(C)c2[nH]cc(CC(=O)O)c2c1|15|203.241|2.41184|53.09|1|2|0.25|2|2|2|15|0|0.7870446861551517|0.3230709668715163|2.202923362706356|-0.2841982113125799|1|0|False|1|1
52898|2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylazanium;chloride|COc1ccc2[nH]c(C)c(CC[NH3+])c2c1|15|205.281|1.2693199999999996|52.66|1|2|0.3333333333333333|3|2|2|15|0|0.7786186160741092|0.3423809608125108|2.8038539979247954|-0.5840987048001132|1|0|True|1|1
52899|2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine|COc1ccc2[nH]c(C)c(CCN)c2c1|15|204.273|1.98612|51.04|2|2|0.3333333333333333|3|2|2|15|0|0.8028812476450155|0.4123220283999616|2.059718833089631|-0.3833195345935466|1|0|True|1|1
52900|N',N'-dimethyl-5-phenylmethoxy-1H-indole-2-carbohydrazide|CN(C)NC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1|23|309.369|2.9533000000000005|57.36000000000001|3|2|0.1666666666666666|5|3|3|23|0|0.7124833278542855|0.6967367819265305|2.121255157589218|-0.9264944654972744|1|0|False|1|1
52904|4-(indol-3-ylidenemethyl)-N,N-dimethylaniline|CN(C)c1ccc(C=C2C=Nc3ccccc32)cc1|19|248.329|4.009100000000003|15.6|2|0|0.1176470588235294|2|3|2|19|0|0.7837048632266675|0.2547016441695406|2.207787964503538|-0.5819230274311525|1|0|True|1|1
52905|4-(1H-indol-3-yl)butyl-dimethylazanium;chloride|C[NH+](C)CCCCc1c[nH]c2ccccc12|16|217.336|1.6350999999999998|20.23|0|2|0.4285714285714285|5|2|2|16|0|0.710184157570068|0.269762886841188|3.080833090732946|0.1463791937194981|1|0|False|1|1
52906|4-(1H-indol-3-yl)-N,N-dimethylbutan-1-amine|CN(C)CCCCc1c[nH]c2ccccc12|16|216.328|3.052200000000001|19.03|1|1|0.4285714285714285|5|2|2|16|0|0.761058152468466|0.2969222073350045|1.842177237890139|-0.3610147353888143|1|0|False|1|1
52907|dipotassium;2-[4-(4-aminophenyl)phenyl]benzo[e]benzotriazole-6,8-disulfonate|Nc1ccc(-c2ccc(-n3nc4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4n3)cc2)cc1|34|494.5100000000002|2.631100000000001|171.13|10|1|0.0|4|5|5|34|0|0.2910803273540366|0.3148596480070637|3.128578987159859|-0.8817626284489853|1|0|False|1|1
52908|2-[4-(4-aminophenyl)phenyl]benzo[e]benzotriazole-6,8-disulfonic acid|Nc1ccc(-c2ccc(-n3nc4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4n3)cc2)cc1|34|496.5260000000002|3.316300000000001|165.46999999999997|8|3|0.0|4|5|5|34|0|0.2498069543791773|0.3740062866129992|2.6566962341234213|-0.8178231267923088|1|0|False|1|1
52909|tripotassium;2-[4-(4-amino-3-sulfonatophenyl)phenyl]benzo[e]benzotriazole-6,8-disulfonate|Nc1ccc(-c2ccc(-n3nc4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4n3)cc2)cc1S(=O)(=O)[O-]|38|573.5660000000003|1.5352000000000006|228.33|13|1|0.0|5|5|5|38|0|0.2330333679582404|0.3298006046963259|3.540514369253688|-0.8584155879682764|0|0|False|1|1
52911|heptyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)azanium;chloride|CCCCCCC[NH2+]C1CCCc2cc(OC)ccc21|20|276.444|3.6064000000000025|25.84|1|1|0.6666666666666666|8|2|1|20|2|0.7212179131446086|0.2339142573035604|3.5015955241357286|0.1988878670455549|1|0|False|1|1
52914|acridin-9-yl-[4-(9-amino-9-oxononyl)phenyl]azanium;methanesulfonate|NC(=O)CCCCCCCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|32|426.58400000000006|5.673100000000005|72.59|2|2|0.2857142857142857|11|4|4|32|0|0.1841126689693417|0.4309345674467282|2.8739281908411094|-0.1549933277513343|0|1|True|1|1
52915|9-[4-(acridin-9-ylamino)phenyl]nonanamide|NC(=O)CCCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|32|425.5760000000001|6.890100000000006|68.01|3|2|0.2857142857142857|11|4|4|32|0|0.2030001023070902|0.5205430588717429|2.104211660562875|-0.3989263435890532|0|1|True|1|1
52916|N-(7H-purin-6-yl)nonanamide|CCCCCCCCC(=O)Nc1ncnc2nc[nH]c12|20|275.35600000000005|3.0420000000000007|83.56|4|2|0.5714285714285714|8|2|2|20|0|0.7251790156411758|0.7120142268617661|2.297587943932552|-0.6419095005541149|1|0|False|1|1
52918|N-[(4-chlorophenyl)-phenylmethyl]bicyclo[2.2.1]heptan-2-amine|Clc1ccc(C(NC2CC3CCC2C3)c2ccccc2)cc1|22|311.85599999999994|5.207600000000004|12.03|1|1|0.4|4|4|2|22|8|0.8172177183670197|0.2917163266838886|3.815572792802316|-0.5739747831700819|0|0|False|1|1
52921|diethyl-[2-(2-phenylnonanoyloxy)ethyl]azanium;chloride|CCCCCCCC(C(=O)OCC[NH+](CC)CC)c1ccccc1|24|334.524|3.598600000000002|30.74|2|1|0.6666666666666666|13|1|1|24|2|0.4412735957602495|0.2375540367044984|3.5109003545473847|0.128936891605575|1|0|False|1|1
52924|[1-[[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]azanium;chloride|CC(C)C([NH3+])C(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl|29|437.3470000000001|2.5699000000000005|94.12|3|2|0.2857142857142857|7|2|2|29|2|0.6523729545540544|0.7155431690312327|3.2261419569376253|-1.2930857605521349|1|0|False|1|1
52925|2-amino-N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]-3-methylbutanamide|CC(C)C(N)C(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl|29|436.33900000000017|3.2867000000000024|92.5|4|2|0.2857142857142857|7|2|2|29|2|0.6519717557956898|0.8376632083801231|2.780011779422834|-1.2076292912153588|1|0|False|1|1
52926|2-chloro-7-ethyl-12,13-dimethoxy-5,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-8-ium-6-one;bromide|CCC1C(=O)Nc2ccc(Cl)cc2C2=[N+]1CCc1cc(OC)c(OC)cc12|27|385.87100000000015|3.4939000000000027|50.57000000000001|3|1|0.3333333333333333|3|4|2|27|2|0.8226318526358114|0.6060346225378392|3.5272622311379465|0.3111074485277889|1|0|False|1|1
52927|2-chloro-7-ethyl-12,13-dimethoxy-5,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-8-ium-6-one|CCC1C(=O)Nc2ccc(Cl)cc2C2=[N+]1CCc1cc(OC)c(OC)cc12|27|385.87100000000015|3.4939000000000027|50.57000000000001|3|1|0.3333333333333333|3|4|2|27|2|0.8226318526358114|0.6060346225378392|3.5272622311379465|0.3111074485277889|1|0|False|1|1
52928|4-amino-5-(2-bromoethenyl)-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1C=CBr|19|332.154|-0.1682000000000001|110.6|7|3|0.4545454545454545|3|2|1|19|6|0.7089072698797436|0.3577452294987902|3.9752216534105713|1.314185708044142|1|0|False|1|1
52936|3-(4-chlorophenyl)-4-[(dimethylamino)methyl]-2-methyl-1-benzofuran-5-ol|Cc1oc2ccc(O)c(CN(C)C)c2c1-c1ccc(Cl)cc1|22|315.79999999999995|4.828820000000004|36.61000000000001|3|1|0.2222222222222222|3|3|3|22|0|0.7518440295435168|0.5766053867480964|2.3651117556735155|-0.2361799053367681|1|0|True|1|1
52937|[3-(4-chlorophenyl)-6-hydroxy-2-methyl-1-benzofuran-7-yl]methyl-dimethylazanium;chloride|Cc1oc2c(C[NH+](C)C)c(O)ccc2c1-c1ccc(Cl)cc1|22|316.808|3.4117200000000016|37.81|2|2|0.2222222222222222|3|3|3|22|0|0.7768235559746279|0.4795513124884244|3.1242986409194176|0.0512433111554227|1|0|True|1|1
52938|3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-2-methyl-1-benzofuran-6-ol|Cc1oc2c(CN(C)C)c(O)ccc2c1-c1ccc(Cl)cc1|22|315.8|4.828820000000005|36.61|3|1|0.2222222222222222|3|3|3|22|0|0.7518440295435167|0.5766053867480964|2.2840777077542214|-0.3078055510336227|1|0|True|1|1
52941|4,5-diiodoacridine-3,6-diamine|Nc1ccc2cc3ccc(N)c(I)c3nc2c1I|18|461.044|3.761600000000001|64.93|3|2|0.0|0|3|3|18|0|0.3047614723662979|0.6109179553044223|3.0187615798380687|-0.2439719848749056|1|0|False|1|1
52943|2-(1,3-dioxoisoindol-2-yl)-N-ethylacetamide|CCNC(=O)CN1C(=O)c2ccccc2C1=O|17|232.239|0.4186999999999994|66.48|3|1|0.25|3|2|1|17|0|0.767855522665014|0.37015683185168|1.7411516882235336|-1.4962393209674592|1|0|False|1|1
52944|2-(1,3-dioxoisoindol-2-yl)-N-propylacetamide|CCCNC(=O)CN1C(=O)c2ccccc2C1=O|18|246.266|0.8087999999999995|66.48|3|1|0.3076923076923077|4|2|1|18|0|0.7993210718432684|0.3996623592861776|1.7268683490688377|-1.4586879792533225|1|0|False|1|1
52945|N-butyl-2-(1,3-dioxoisoindol-2-yl)acetamide|CCCCNC(=O)CN1C(=O)c2ccccc2C1=O|19|260.293|1.1989|66.48|3|1|0.3571428571428571|5|2|1|19|0|0.6386875895572742|0.4194162481935273|1.7415371873561585|-1.2771793575337262|1|0|False|1|1
52946|2-(1,3-dioxoisoindol-2-yl)-N,N-diethylacetamide|CCN(CC)C(=O)CN1C(=O)c2ccccc2C1=O|19|260.293|1.151|57.690000000000005|3|0|0.3571428571428571|4|2|1|19|0|0.7630252665154318|0.3350414980906993|1.88458237547718|-1.4290601605930424|1|0|False|1|1
52947|4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide|CNC(=O)CCCN1C(=O)c2ccccc2C1=O|18|246.266|0.8087999999999995|66.48|3|1|0.3076923076923077|4|2|1|18|0|0.7993210718432684|0.3996623592861776|1.8330960413765285|-1.133192262804222|1|0|False|1|1
52948|N-butyl-4-(1,3-dioxoisoindol-2-yl)butanamide|CCCCNC(=O)CCCN1C(=O)c2ccccc2C1=O|21|288.34700000000004|1.9791|66.48|3|1|0.4375|7|2|1|21|0|0.6160106916515339|0.4415027864625525|1.81761806632526|-1.0789268473503713|1|0|False|1|1
52956|N'-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)oxamide|NC(=O)C(=O)Nc1nnc(S(N)(=O)=O)s1|15|251.249|-2.3907000000000003|158.13|7|3|0.0|2|1|1|15|0|0.3925423687200869|0.2587053152884155|2.662347319987349|-2.32406789932442|1|0|False|1|1
52957|N-propyl-N'-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)oxamide|CCCNC(=O)C(=O)Nc1nnc(S(N)(=O)=O)s1|18|293.33|-1.3497999999999992|144.14|7|3|0.4285714285714285|4|1|1|18|0|0.4621520148715837|0.3249688288163649|2.458710618299607|-2.5167917579828387|1|0|False|1|1
52958|N'-propan-2-yl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)oxamide|CC(C)NC(=O)C(=O)Nc1nnc(S(N)(=O)=O)s1|18|293.33|-1.3514|144.14|7|3|0.4285714285714285|3|1|1|18|0|0.4638733077939707|0.3082601980662031|2.531346031556563|-2.4302267280146443|1|0|False|1|1
52959|N-butyl-N'-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)oxamide|CCCCNC(=O)C(=O)Nc1nnc(S(N)(=O)=O)s1|19|307.357|-0.9596999999999992|144.14|7|3|0.5|5|1|1|19|0|0.3628388568656278|0.3402335411035541|2.4298317489543813|-2.279593463698532|1|0|False|1|1
52960|8-(2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1ccccc1-c1cccc2c1C[NH2+]CC2|18|240.326|1.9817|25.84|1|1|0.25|2|3|2|18|0|0.8531273345174001|0.2755980590932732|2.967824714816297|0.0494942155453|1|0|False|1|1
52961|8-(2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline|COc1ccccc1-c1cccc2c1CNCC2|18|239.318|3.0079|21.26|2|1|0.25|2|3|2|18|0|0.8694945516503395|0.3198026960597701|2.0385570805637574|0.1087154648022444|1|0|False|1|1
52962|8-(2-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1ccccc1-c1cccc2c1C[NH+](C)CC2|19|254.35299999999995|1.933|13.670000000000002|1|1|0.2941176470588235|2|3|2|19|2|0.8643847687252774|0.2436247357930364|3.496365161297023|0.0910184103926|1|0|False|1|1
52963|8-(2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline|COc1ccccc1-c1cccc2c1CN(C)CC2|19|253.345|3.350100000000001|12.47|2|0|0.2941176470588235|2|3|2|19|0|0.8135090590216364|0.2431721736388051|1.9554833491189207|0.0756579122109684|1|0|False|1|1
52964|8-(3-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|COc1cccc(-c2cccc3c2C[NH+](C)CC3)c1|19|254.35299999999995|1.933|13.670000000000002|1|1|0.2941176470588235|2|3|2|19|2|0.8643847687252774|0.2436247357930364|3.5030289375207992|-0.1248969413639947|1|0|False|1|1
52965|8-(3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline|COc1cccc(-c2cccc3c2CN(C)CC3)c1|19|253.345|3.350100000000002|12.47|2|0|0.2941176470588235|2|3|2|19|0|0.8135090590216364|0.2431721736388051|1.9621471253427|-0.1402574395456263|1|0|False|1|1
52970|1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]ethanone;hydrochloride|CC(=O)c1ccc2[nH]cc(CCN(C)C)c2c1|17|230.31099999999995|2.474600000000001|36.1|2|1|0.3571428571428571|4|2|2|17|0|0.819039025663058|0.4059839014561528|2.0547847487799995|-0.3917460873084468|1|0|False|1|1
52971|1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]ethanone|CC(=O)c1ccc2[nH]cc(CCN(C)C)c2c1|17|230.31099999999995|2.474600000000001|36.1|2|1|0.3571428571428571|4|2|2|17|0|0.819039025663058|0.4059839014561528|2.0547847487799995|-0.3917460873084468|1|0|False|1|1
52974|[4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenyl]-dimethylazanium;bromide|COc1cc2cncc(Cc3ccc([NH+](C)C)cc3)c2cc1OC|24|323.4160000000001|2.618800000000001|35.790000000000006|3|1|0.25|5|3|3|24|0|0.7839327669299568|0.6188653465746885|3.099440722542054|0.1390438012454041|1|0|True|1|1
52975|4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-N,N-dimethylaniline|COc1cc2cncc(Cc3ccc(N(C)C)cc3)c2cc1OC|24|322.4080000000001|3.908800000000003|34.59|4|0|0.25|5|3|3|24|0|0.7131946787137585|0.6017123763752389|2.156100224804497|-0.2449262642098458|1|0|True|1|1
52978|2-[N-[[3-(dimethylcarbamoyloxy)pyridin-2-yl]methyl]anilino]ethyl-diethyl-methylazanium|CC[N+](C)(CC)CCN(Cc1ncccc1OC(=O)N(C)C)c1ccccc1|28|385.5320000000001|3.6350000000000025|45.67000000000001|4|0|0.4545454545454545|9|2|2|28|0|0.6185058322504995|0.537926839640193|2.881140680757337|-0.6615636491871034|1|0|False|1|1
52979|2-(4-aminobenzoyl)oxypropyl-butan-2-ylazanium;chloride|CCC(C)[NH2+]CC(C)OC(=O)c1ccc(N)cc1|18|251.35|1.1760000000000004|68.92999999999999|3|2|0.5|6|1|1|18|4|0.5889312001384732|0.4257321988612846|3.8477277441437865|-0.1132231717764888|1|0|False|1|1
52990|4-(5-ethyl-1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-(4-fluorophenyl)butan-1-one|CCC1COCOC12CCN(CCCC(=O)c1ccc(F)cc1)CC2|25|349.446|3.6537000000000015|38.77|4|0|0.65|6|3|1|25|2|0.7350006629338458|0.4127774730793448|3.581861224169208|-0.3680332508562319|1|0|False|1|1
52992|4-[5-ethyl-2-(3-fluorophenyl)-1,3-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-(4-fluorophenyl)butan-1-one|CCC1COC(c2cccc(F)c2)OC12CCN(CCCC(=O)c1ccc(F)cc1)CC2|32|443.5340000000003|5.534100000000006|38.77|4|0|0.5|7|4|2|32|4|0.5273631815612723|0.6213800776004228|3.8736995940977046|-0.5004822311566001|0|1|False|1|1
52994|4-[2-(4-chlorophenyl)-5-ethyl-1,3-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-(4-fluorophenyl)butan-1-one|CCC1COC(c2ccc(Cl)cc2)OC12CCN(CCCC(=O)c1ccc(F)cc1)CC2|32|459.98900000000026|6.048400000000006|38.77|4|0|0.5|7|4|2|32|4|0.4723715972547864|0.6233908953667261|3.826604610820112|-0.4897194905993062|0|1|False|1|1
52995|2-[10-[2-(diethylamino)ethoxycarbonyl]-9,10-dihydroanthracene-9-carbonyl]oxyethyl-diethylazanium;chloride|CCN(CC)CCOC(=O)C1c2ccccc2C(C(=O)OCC[NH+](CC)CC)c2ccccc21|34|467.63000000000034|2.6167000000000016|60.28|5|1|0.5|12|3|2|34|0|0.4865369059341909|0.6319028972794213|3.5142479193460927|-0.4017650243751439|1|0|False|1|1
52998|2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid|Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1|24|350.3560000000001|1.30204|138.35|6|3|0.1428571428571428|4|2|2|24|0|0.7551020208536616|0.5881828538035272|2.233561561386468|-1.3541934623624|1|0|False|1|1
53000|4-(2-imidazol-1-ylethoxy)benzoic acid;hydrochloride|O=C(O)c1ccc(OCCn2ccnc2)cc1|17|232.239|1.6602999999999997|64.35|4|1|0.1666666666666666|5|2|2|17|0|0.8510312745143005|0.670870800379407|1.865918701149818|-1.2903277192728235|1|0|False|1|1
53001|4-(2-imidazol-1-ylethoxy)benzoic acid|O=C(O)c1ccc(OCCn2ccnc2)cc1|17|232.239|1.6602999999999997|64.35|4|1|0.1666666666666666|5|2|2|17|0|0.8510312745143005|0.670870800379407|1.865918701149818|-1.2903277192728235|1|0|False|1|1
53002|diethyl-[(5-nitro-3-phenyl-1-benzofuran-2-yl)methyl]azanium;chloride|CC[NH+](CC)Cc1oc2ccc([N+](=O)[O-])cc2c1-c1ccccc1|24|325.38800000000003|3.4327000000000023|60.72|3|1|0.2631578947368421|6|3|3|24|0|0.5577550349432547|0.7149903787853208|3.164061537021692|-0.4346298330516916|1|0|False|1|1
53003|N-ethyl-N-[(5-nitro-3-phenyl-1-benzofuran-2-yl)methyl]ethanamine|CCN(CC)Cc1oc2ccc([N+](=O)[O-])cc2c1-c1ccccc1|24|324.38000000000005|4.8498000000000046|59.52|4|0|0.2631578947368421|6|3|3|24|0|0.4801981114885966|0.6951772977066729|2.2916255641710137|-0.8218179881800665|1|0|False|1|1
53004|1-[[3-(4-chlorophenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]methyl]-4-phenylpiperazine|Clc1ccc(-c2c(CN3CCN(c4ccccc4)CC3)oc3cc(CN4CCN(c5ccccc5)CC4)ccc23)cc1|42|577.1720000000004|7.397600000000009|26.1|5|0|0.2777777777777778|7|7|5|42|0|0.201099986087787|0.4514156889143487|2.480256150781255|-0.6515040040622835|0|1|False|1|1
53005|4-[(dimethylamino)methyl]-3-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-5-ol|CN(C)Cc1c(O)ccc2oc(CN3CCN(c4ccccc4)CC3)c(-c3ccccc3)c12|33|441.5750000000001|5.189200000000005|43.09|5|1|0.2857142857142857|6|5|4|33|0|0.4461099259425448|0.7706791532749749|2.499272776167352|-0.480572185902512|0|1|True|1|1
53006|3-phenyl-2,4-bis[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-5-ol|Oc1ccc2oc(CN3CCN(c4ccccc4)CC3)c(-c3ccccc3)c2c1CN1CCN(c2ccccc2)CC1|42|558.7260000000002|6.449800000000008|46.33000000000001|6|1|0.2777777777777778|7|7|5|42|0|0.2477947242872461|0.5946046677611657|2.604605689242796|-0.2876463055810261|0|1|True|1|1
53007|3-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-4-(piperidin-1-ylmethyl)-1-benzofuran-5-ol;hydrate|Oc1ccc2oc(CN3CCN(c4ccccc4)CC3)c(-c3ccccc3)c2c1CN1CCCCC1|36|481.6400000000005|6.113500000000006|43.09000000000001|5|1|0.3548387096774194|6|6|4|36|0|0.359737803538056|0.7761047059399603|2.515130078550289|-0.4203690759042555|0|1|True|1|1
53008|3-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-4-(piperidin-1-ylmethyl)-1-benzofuran-5-ol|Oc1ccc2oc(CN3CCN(c4ccccc4)CC3)c(-c3ccccc3)c2c1CN1CCCCC1|36|481.6400000000005|6.113500000000006|43.09000000000001|5|1|0.3548387096774194|6|6|4|36|0|0.359737803538056|0.7761047059399603|2.515130078550289|-0.4203690759042555|0|1|True|1|1
53009|1,2-dimethyl-1,2,3,4-tetrahydropicene|CC1CCc2ccc3c(ccc4c5ccccc5ccc34)c2C1C|24|310.44000000000005|6.832000000000006|0.0|0|0|0.25|0|5|4|24|4|0.3121106570924209|0.2470391028850516|2.9840712445908686|0.5866207849585751|0|0|False|1|1
53010|3,4,7-trimethyl-1,2,3,4-tetrahydrochrysene|Cc1cccc2c1ccc1c3c(ccc12)CCC(C)C3C|21|274.407|5.987220000000004|0.0|0|0|0.3333333333333333|0|4|3|21|4|0.4417907817783751|0.2701018175051552|3.0366961269670867|0.6904777253107762|0|0|False|1|1
53011|4-[[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid|COC(=O)Cc1sc(NC(=O)C=CC(=O)O)nc1-c1ccc(Cl)cc1|25|380.8090000000001|2.7583|105.59|6|2|0.125|6|2|2|25|0|0.5892770099938843|0.7639958398352367|2.37579304219671|-1.21794237822382|1|0|False|1|1
53014|2-[[5-(2-chloroethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]-N,N-diethylethanamine|CCN(CC)CCSc1nc(C)c(CCCl)s1|17|292.90099999999995|3.6667200000000015|16.130000000000003|4|0|0.75|8|1|1|17|0|0.5371853781694383|0.3075379625307293|2.736640067928935|-1.9957001068024471|1|0|False|1|1
53015|3-[(4-chlorophenyl)methyl]-2-methyl-1H-benzimidazol-3-ium;chloride|Cc1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1|18|257.744|3.465520000000001|19.67|0|1|0.1333333333333333|2|3|3|18|0|0.6786296740013482|0.265543502178927|2.4439544792463543|-0.5701725668606334|1|0|False|1|1
53016|3-[(4-chlorophenyl)methyl]-2-methyl-1H-benzimidazol-3-ium|Cc1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1|18|257.744|3.465520000000001|19.67|0|1|0.1333333333333333|2|3|3|18|0|0.6786296740013482|0.265543502178927|2.4439544792463543|-0.5701725668606334|1|0|False|1|1
53019|3-iodo-N'-phenylbenzohydrazide|O=C(NNc1ccccc1)c1cccc(I)c1|17|338.148|3.0481000000000016|41.13|2|2|0.0|3|2|2|17|0|0.667226330278131|0.4547049757284316|1.7892336148075891|-2.025886683646765|1|0|False|1|1
53020|N'-(4-bromophenyl)butanehydrazide|CCCC(=O)NNc1ccc(Br)cc1|14|257.131|2.692300000000001|41.13|2|2|0.3|4|1|1|14|0|0.8140240019201614|0.3103162438666403|1.862708988059003|-1.6381062799041997|1|0|False|1|1
53021|N'-(4-bromophenyl)-3-methylbutanehydrazide|CC(C)CC(=O)NNc1ccc(Br)cc1|15|271.158|2.938300000000001|41.13|2|2|0.3636363636363636|4|1|1|15|0|0.8265357254300811|0.3157698413718394|1.9455841506988527|-1.3588858087852862|1|0|False|1|1
53028|1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium;iodide|COc1cc(I)c(CC2=[N+](C)CCc3cc(OC)c(OC)cc32)cc1OC|27|482.3380000000004|3.5558000000000023|39.93|4|0|0.3809523809523809|6|3|2|27|0|0.4667329010443756|0.6324134205538902|2.8329093464534054|0.7640929621069626|1|0|False|1|1
53029|1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium|COc1cc(I)c(CC2=[N+](C)CCc3cc(OC)c(OC)cc32)cc1OC|27|482.3380000000004|3.5558000000000023|39.93|4|0|0.3809523809523809|6|3|2|27|0|0.4667329010443756|0.6324134205538902|2.8329093464534054|0.7640929621069626|1|0|False|1|1
53034|N-[4-[3-(5-nitrofuran-2-yl)prop-2-enoyl]phenyl]acetamide|CC(=O)Nc1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])o2)cc1|22|300.27000000000004|3.042300000000002|102.45|5|1|0.0666666666666666|5|2|2|22|0|0.3954532273346188|0.7476020899901468|2.185377329444009|-1.2394669884900364|1|0|False|1|1
53035|1,2,5-trichloro-3-(4-chlorophenyl)benzene|Clc1ccc(-c2cc(Cl)cc(Cl)c2Cl)cc1|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590729|0.2607162371296719|1.7520365872364447|-0.8414800167714437|0|0|False|1|1
53036|1,2,3,4-tetrachloro-5-(4-chlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.4078437163331892|0.2688858291871013|2.0047739397000885|-0.5769055003513117|0|0|False|1|1
53037|1,2,4,5-tetrachloro-3-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.316946195222684|-0.5267762130578943|0|0|False|1|1
53038|1,2,3,4,5-pentachloro-6-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.280576943524517|-0.6619811138643893|0|0|False|1|1
53039|1,2,3,5-tetrachloro-4-(3,4,5-trichlorophenyl)benzene|Clc1cc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)cc(Cl)c1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.4015540980297096|-0.3124623553030579|0|0|False|1|1
53040|2-[2-[(2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazol-3-yl)methylcarbamoyl]phenyl]acetic acid|CC(C)c1c(CNC(=O)c2ccccc2CC(=O)O)n(C)n(-c2ccccc2)c1=O|30|407.4700000000001|2.8565000000000014|93.33|5|2|0.2608695652173913|7|3|3|30|0|0.6298225300020323|0.9360622398969058|2.436554477594539|-0.83802438369173|1|0|False|1|1
53045|N-(2-adamantyl)benzamide;hydrochloride|O=C(NC1C2CC3CC(C2)CC1C3)c1ccccc1|19|255.361|3.241100000000002|29.1|1|1|0.5882352941176471|2|5|1|19|0|0.8632979555380469|0.2065995568919485|3.168974169308456|-0.6317689419367893|1|0|False|1|1
53046|N-(2-adamantyl)benzamide|O=C(NC1C2CC3CC(C2)CC1C3)c1ccccc1|19|255.361|3.241100000000002|29.1|1|1|0.5882352941176471|2|5|1|19|0|0.8632979555380469|0.2065995568919485|3.168974169308456|-0.6317689419367893|1|0|False|1|1
53047|N-(2-adamantyl)-N-methylbenzamide;hydrochloride|CN(C(=O)c1ccccc1)C1C2CC3CC(C2)CC1C3|20|269.388|3.583300000000003|20.31|1|0|0.6111111111111112|2|5|1|20|0|0.8032799487323975|0.1625882018893689|3.408239514923008|-0.4469460760959401|1|0|False|1|1
53048|N-(2-adamantyl)-N-methylbenzamide|CN(C(=O)c1ccccc1)C1C2CC3CC(C2)CC1C3|20|269.388|3.583300000000003|20.31|1|0|0.6111111111111112|2|5|1|20|0|0.8032799487323975|0.1625882018893689|3.408239514923008|-0.4469460760959401|1|0|False|1|1
53049|6-ethyl-7-methoxy-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one|CCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1OC|21|301.3670000000001|3.7959200000000033|52.33|5|0|0.25|3|3|3|21|0|0.7381653773523927|0.627233356904048|2.441652486142731|-0.4257774756649047|1|0|False|1|1
53050|1-benzyl-5-phenylimidazolidin-2-one|O=C1NCC(c2ccccc2)N1Cc1ccccc1|19|252.317|2.953100000000002|32.34|1|1|0.1875|3|3|2|19|2|0.8945746560988392|0.3215374334965613|2.4013992671911275|-0.522638519225421|1|0|False|1|1
53052|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]azanium|CC[NH+](CC)CCOCCn1c([N+](=O)[O-])cnc1C|19|271.341|0.0410200000000011|74.63|5|1|0.75|9|1|1|19|0|0.3908307629776886|0.4340847471631461|3.8749057482582447|-1.441931658005147|1|0|False|1|1
53053|N,N-diethyl-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethanamine|CCN(CC)CCOCCn1c([N+](=O)[O-])cnc1C|19|270.333|1.4581199999999996|73.42999999999999|6|0|0.75|9|1|1|19|0|0.3856475378744472|0.3507397836922816|2.602228529323334|-2.1081128077693587|1|0|False|1|1
53057|2-(2,4,6-triiodophenoxy)acetic acid|O=C(O)COc1c(I)cc(I)cc1I|14|529.837|2.963800000000001|46.53|2|1|0.125|3|1|1|14|0|0.612792462914306|0.3550451549872481|2.590764993176545|-0.6780578922265713|0|0|False|1|1
53068|[(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl]methanol|COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CO)c3c1C(C2)N(C)CC3|28|385.4600000000002|2.9654000000000016|60.39000000000001|6|1|0.4545454545454545|5|4|2|28|2|0.8539895500812009|0.7634063305284666|3.256288722090897|1.3583860868079425|1|0|False|1|1
53070|N-[[(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl]methyl]benzamide|COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CNC(=O)c3ccccc3)c3c1C(C2)N(C)CC3|36|488.5840000000003|4.403100000000003|69.26|6|1|0.3448275862068966|7|5|3|36|2|0.5316819579601976|0.9040497594437856|3.1679235287989496|0.4750484317361805|1|1|False|1|1
53072|4,5,15,16-tetramethoxy-8,10-dimethyl-10-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene;chloride|COc1cc2c(C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CC[NH+]3C|27|368.45300000000015|3.038120000000001|41.36|4|1|0.3636363636363636|4|4|3|27|2|0.7190094735885583|0.762246134534048|3.787912725065073|0.5636618350118|1|0|False|1|1
53073|4,5,15,16-tetramethoxy-8,10-dimethyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene|COc1cc2c(C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C|27|367.44500000000016|4.328120000000004|40.16|5|0|0.3636363636363636|4|4|3|27|0|0.642155399736437|0.6603323287440431|2.669288423376482|0.7811017921814373|1|0|False|1|1
53076|3-[(3R,4S)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol;hydrochloride|CCCC1(c2cccc(O)c2)CCN(C)CC1C|18|247.38199999999995|3.4017000000000017|23.47|2|1|0.625|3|2|1|18|4|0.8845869565176264|0.2527059626857592|3.35301224021914|0.9099052524361446|1|0|False|1|1
53077|3-[(3R,4S)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol|CCCC1(c2cccc(O)c2)CCN(C)CC1C|18|247.38199999999995|3.4017000000000017|23.47|2|1|0.625|3|2|1|18|4|0.8845869565176264|0.2527059626857592|3.35301224021914|0.9099052524361446|1|0|False|1|1
53079|2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide|CC(C)(NC(=O)C(Br)C(C)(C)C)c1ccccc1|18|312.251|3.847500000000003|29.1|1|1|0.5333333333333333|3|1|1|18|2|0.8440868990357792|0.23764062159424|2.907018987909637|-0.6135976865393222|1|0|False|1|1
53082|2-[2-[2-chloroethyl(nitroso)carbamoyl]hydrazinyl]-3-phenylpropanoic acid|O=NN(CCCl)C(=O)NNC(Cc1ccccc1)C(=O)O|21|314.7290000000001|1.1187|111.1|5|3|0.3333333333333333|8|1|1|21|2|0.3780708385973818|0.4575337878209534|3.116181969866118|-0.3264430196534904|1|0|False|1|1
53084|1-(2,6-dimethylphenyl)-3-[3-(propan-2-ylamino)propyl]urea|Cc1cccc(C)c1NC(=O)NCCCNC(C)C|19|263.385|2.813040000000001|53.16|2|3|0.5333333333333333|6|1|1|19|0|0.6912616585748506|0.3125867224736759|1.9281871092049887|-1.4197962819210368|1|0|False|1|1
53085|2-[acetyl-(3-phenylindol-1-yl)amino]ethyl-dimethylazanium;chloride|CC(=O)N(CC[NH+](C)C)n1cc(-c2ccccc2)c2ccccc21|24|322.4320000000001|1.937300000000001|29.680000000000003|2|1|0.25|5|3|3|24|0|0.7642545238081349|0.477453400640534|3.197789138831648|-0.3335969970759416|1|0|False|1|1
53086|N-[2-(dimethylamino)ethyl]-N-(3-phenylindol-1-yl)acetamide|CC(=O)N(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21|24|321.4240000000001|3.354400000000002|28.480000000000004|3|0|0.25|5|3|3|24|0|0.7207958326372488|0.4926661812891141|2.437708595845221|-0.5721412910790249|1|0|False|1|1
53087|N-[3-(4-benzylpiperazin-1-yl)propyl]-N-methyl-3-phenylindol-1-amine;dihydrochloride|CN(CCCN1CCN(Cc2ccccc2)CC1)n1cc(-c2ccccc2)c2ccccc21|33|438.61900000000014|5.084000000000005|14.65|4|0|0.3103448275862069|8|5|4|33|0|0.3810848948712632|0.4687082655158076|2.342198345241133|-0.8585426528760818|0|1|False|1|1
53088|N-[3-(4-benzylpiperazin-1-yl)propyl]-N-methyl-3-phenylindol-1-amine|CN(CCCN1CCN(Cc2ccccc2)CC1)n1cc(-c2ccccc2)c2ccccc21|33|438.61900000000014|5.084000000000005|14.65|4|0|0.3103448275862069|8|5|4|33|0|0.3810848948712632|0.4687082655158076|2.342198345241133|-0.8585426528760818|0|1|False|1|1
53089|2-[2-(dimethylazaniumyl)ethyl-(3-phenylindol-1-yl)amino]ethyl-dimethylazanium;dichloride|C[NH+](C)CCN(CC[NH+](C)C)n1cc(-c2ccccc2)c2ccccc21|26|352.5260000000001|0.5353000000000032|17.05|2|2|0.3636363636363636|8|3|3|26|0|0.6050591225007889|0.416678927720666|3.912057971792143|-0.2504623764488345|1|0|False|1|1
53090|N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine|CN(C)CCN(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21|26|350.5100000000001|3.369500000000002|14.65|4|0|0.3636363636363636|8|3|3|26|0|0.6189864999882321|0.4955607842936285|2.5151531900873607|-0.4706571093747576|1|0|False|1|1
53091|2-[(5-chloro-3-phenylindol-1-yl)-[2-(dimethylazaniumyl)ethyl]amino]ethyl-dimethylazanium;dichloride|C[NH+](C)CCN(CC[NH+](C)C)n1cc(-c2ccccc2)c2cc(Cl)ccc21|27|386.9710000000002|1.1887000000000014|17.05|2|2|0.3636363636363636|8|3|3|27|0|0.5944305803414646|0.4351371453920076|3.968366447667981|-0.4684593952252481|1|0|False|1|1
53092|N'-(5-chloro-3-phenylindol-1-yl)-N'-[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine|CN(C)CCN(CCN(C)C)n1cc(-c2ccccc2)c2cc(Cl)ccc21|27|384.9550000000001|4.022900000000004|14.65|4|0|0.3636363636363636|8|3|3|27|0|0.5825163256396444|0.5113979228748728|2.608222318113324|-0.6804987676724333|1|0|False|1|1
53093|2-[2-[diethyl(methyl)azaniumyl]ethyl-(3-phenylindol-1-yl)amino]ethyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCN(CC[N+](C)(CC)CC)n1cc(-c2ccccc2)c2ccccc21|32|436.6880000000001|5.219100000000005|8.17|2|0|0.5|12|3|3|32|0|0.3534971054792863|0.2430507137601313|3.26929866547286|-0.1609350008452843|0|0|False|1|1
53094|2-[2-[diethyl(methyl)azaniumyl]ethyl-(3-phenylindol-1-yl)amino]ethyl-diethyl-methylazanium|CC[N+](C)(CC)CCN(CC[N+](C)(CC)CC)n1cc(-c2ccccc2)c2ccccc21|32|436.6880000000001|5.219100000000005|8.17|2|0|0.5|12|3|3|32|0|0.3534971054792863|0.2430507137601313|3.26929866547286|-0.1609350008452843|0|0|False|1|1
53096|N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-(5-fluoro-3-phenylindol-1-yl)ethane-1,2-diamine|CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccccc2)c2cc(F)ccc21|31|424.60800000000006|5.069000000000004|14.65|4|0|0.4615384615384615|12|3|3|31|0|0.4034441761806147|0.4023801065794705|2.721350207098901|-0.8123346754045064|0|0|False|1|1
53098|N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-(5-methyl-3-phenylindol-1-yl)ethane-1,2-diamine|CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccccc2)c2cc(C)ccc21|31|420.6450000000001|5.238320000000005|14.65|4|0|0.4814814814814814|12|3|3|31|0|0.3982424500579877|0.4014400511351461|2.7018397175884097|-0.6228307196210224|0|0|False|1|1
53100|N'-[3-(4-chlorophenyl)-5-methylindol-1-yl]-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine|CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccc(Cl)cc2)c2cc(C)ccc21|32|455.09000000000015|5.891720000000007|14.65|4|0|0.4814814814814814|12|3|3|32|0|0.3387016077773526|0.4066153141716884|2.7527448193190125|-0.759883181961897|0|0|False|1|1
53102|N'-[5-chloro-3-(4-methylphenyl)indol-1-yl]-N'-[2-(diethylamino)ethyl]-N,N-diethylethane-1,2-diamine|CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccc(C)cc2)c2cc(Cl)ccc21|32|455.0900000000001|5.891720000000007|14.65|4|0|0.4814814814814814|12|3|3|32|0|0.3387016077773527|0.4066153141716884|2.7519525116267047|-0.7794306879686783|0|0|False|1|1
53104|N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-(5-methyl-3-phenylindol-1-yl)propane-1,3-diamine|Cc1ccc2c(c1)c(-c1ccccc1)cn2N(CCCN(C)C)CCCN(C)C|29|392.5910000000003|4.458120000000004|14.65|4|0|0.44|10|3|3|29|0|0.5062715327509427|0.4087097528247103|2.639524959044678|-0.5289481457596793|1|0|False|1|1
53105|dimethyl-[2-[(3-phenylindol-1-yl)amino]ethyl]azanium;chloride|C[NH+](C)CCNn1cc(-c2ccccc2)c2ccccc21|21|280.39500000000004|1.9963000000000009|21.4|2|2|0.2222222222222222|5|3|3|21|0|0.732743268458166|0.4300732243328943|3.0874438726389783|-0.4394509496400333|1|0|False|1|1
53106|N',N'-dimethyl-N-(3-phenylindol-1-yl)ethane-1,2-diamine|CN(C)CCNn1cc(-c2ccccc2)c2ccccc21|21|279.38700000000006|3.413400000000002|20.2|3|1|0.2222222222222222|5|3|3|21|0|0.7720574336983316|0.5206365494460337|2.2615979709996346|-0.8199690491773668|1|0|False|1|1
53107|dimethyl-[2-[methyl-(5-methyl-3-phenylindol-1-yl)amino]ethyl]azanium;chloride|Cc1ccc2c(c1)c(-c1ccccc1)cn2N(C)CC[NH+](C)C|23|308.44900000000007|2.32902|12.61|2|1|0.3|5|3|3|23|0|0.7630409111486668|0.3921985292554063|3.205936222677975|-0.4610058115318565|1|0|False|1|1
53108|N,N,N'-trimethyl-N'-(5-methyl-3-phenylindol-1-yl)ethane-1,2-diamine|Cc1ccc2c(c1)c(-c1ccccc1)cn2N(C)CCN(C)C|23|307.4410000000001|3.746120000000003|11.41|3|0|0.3|5|3|3|23|0|0.7111091003814999|0.3975820995300507|2.42938213983774|-0.6678280590374216|1|0|False|1|1
53122|2-(diethylamino)-N-(4-nitrophenyl)acetamide|CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1|18|251.286|1.8751|75.48|4|1|0.4166666666666667|6|1|1|18|0|0.6183146395303531|0.4969568992865217|1.8123645625696216|-2.155102206625933|1|0|False|1|1
53123|[2-(4-chloroanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1ccc(Cl)cc1|16|241.742|1.2031999999999996|33.54|1|2|0.4166666666666667|5|1|1|16|0|0.7983430057141723|0.2421164670693217|3.1094946291944865|-1.2503969646679876|1|0|False|1|1
53124|N-(4-chlorophenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1ccc(Cl)cc1|16|240.734|2.620300000000001|32.34|2|1|0.4166666666666667|5|1|1|16|0|0.8582901717488703|0.2901430856321141|1.626244279544137|-2.1347615535564253|1|0|False|1|1
53125|diethyl-[2-(4-nitroanilino)-2-oxoethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1|18|252.294|0.458|76.67999999999999|3|2|0.4166666666666667|6|1|1|18|0|0.5700854050326503|0.4213875191959775|3.144262835725039|-1.369000349836211|1|0|False|1|1
53126|[2-(4-chloro-N-methylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)N(C)c1ccc(Cl)cc1|17|255.769|1.2275|24.75|1|1|0.4615384615384615|5|1|1|17|0|0.8411616239226047|0.2259834008285512|3.3295408293321938|-1.2805631784843412|1|0|False|1|1
53127|N-(4-chlorophenyl)-2-(diethylamino)-N-methylacetamide|CCN(CC)CC(=O)N(C)c1ccc(Cl)cc1|17|254.761|2.6446000000000005|23.550000000000004|2|0|0.4615384615384615|5|1|1|17|0|0.8066338907280939|0.2295123329877823|1.997616080168316|-1.94387423559993|1|0|False|1|1
53131|6,6-dimethyl-2-(2-phenylmethoxyethyl)bicyclo[3.1.1]hept-2-ene|CC1(C)C2CC=C(CCOCc3ccccc3)C1C2|19|256.389|4.5857000000000046|9.23|1|0|0.5555555555555556|5|4|1|19|4|0.5529910614735402|0.1560263353292627|3.7935410894614847|0.8128168957298476|1|0|False|1|1
53135|1-[2-ethyl-3-(4-methoxyphenyl)pent-2-enyl]-4-methoxybenzene|CCC(Cc1ccc(OC)cc1)=C(CC)c1ccc(OC)cc1|23|310.437|5.520100000000006|18.46|2|0|0.3333333333333333|7|2|2|23|0|0.6700822282788647|0.3314151442865763|2.0926585895418803|0.012352406838613|0|0|False|1|1
53144|3,6-dichlorodibenzofuran|Clc1ccc2c(c1)oc1c(Cl)cccc12|15|237.085|4.892800000000001|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815059|0.1985149580615413|1.9141717592332537|-0.7625461011711934|1|0|False|1|1
53152|3-(1,3-benzodioxol-5-yl)-N,N-dimethylprop-2-enamide|CN(C)C(=O)C=Cc1ccc2c(c1)OCO2|16|219.23999999999995|1.5167|38.77|3|0|0.25|2|2|1|16|0|0.7077113003274589|0.2573794807232019|2.185394629194485|-0.086236533022575|1|0|False|1|1
53154|4-chlorodibenzofuran|Clc1cccc2c1oc1ccccc12|14|202.64|4.2394000000000025|13.14|1|0|0.0|0|3|3|14|0|0.531560836348283|0.1916403788478319|1.7418599477934509|-0.5795101597077071|1|0|False|1|1
53155|1,6-dichlorodibenzofuran|Clc1cccc2c1oc1cccc(Cl)c12|15|237.085|4.892800000000002|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815058|0.1985149580615413|2.1109320454586573|-0.3177460879034599|1|0|False|1|1
53156|2,7-dichlorodibenzofuran|Clc1ccc2c(c1)oc1ccc(Cl)cc12|15|237.085|4.892800000000001|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815059|0.1985149580615413|1.8276300776590144|-0.4780568142631266|1|0|False|1|1
53159|1-phenyl-3-(1-pyridin-2-ylethylideneamino)urea|CC(=NNC(=O)Nc1ccccc1)c1ccccn1|19|254.29300000000003|2.627300000000001|66.38|3|2|0.0714285714285714|3|2|2|19|0|0.6528085088428216|0.5645834576574633|1.938001950517524|-1.8069323802984107|1|0|False|1|1
53162|trimethyl-[[3-[[5-[(trimethylazaniumyl)methyl]-1H-indol-3-yl]methyl]-1H-indol-5-yl]methyl]azanium|C[N+](C)(C)Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C[N+](C)(C)C)cc34)c2c1|29|390.57500000000016|4.652400000000004|31.58|0|2|0.36|6|4|4|29|0|0.4491786876702144|0.3567888741545328|3.005158938615242|0.177303698778638|1|0|False|1|1
53164|trimethyl-[[3-[[5-[(trimethylazaniumyl)methyl]-1H-indol-3-yl]sulfonyl]-1H-indol-5-yl]methyl]azanium|C[N+](C)(C)Cc1ccc2[nH]cc(S(=O)(=O)c3c[nH]c4ccc(C[N+](C)(C)C)cc34)c2c1|31|440.61300000000017|3.8944000000000014|65.72|2|2|0.3333333333333333|6|4|4|31|0|0.4468210190712884|0.5793325346846083|3.188270762425927|-0.1511717715697935|1|0|False|1|1
53170|N-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-1-yloxyacetamide|Cc1ccc(C)n1NC(=O)COc1cccc2ccccc12|22|294.35400000000004|3.4072400000000016|43.260000000000005|3|1|0.1666666666666666|4|3|3|22|0|0.8010661426620795|0.618735338617275|2.133233247296648|-1.2719710064341727|1|0|False|1|1
53171|N-(2,5-dimethylpyrrol-1-yl)-2-naphthalen-2-yloxyacetamide|Cc1ccc(C)n1NC(=O)COc1ccc2ccccc2c1|22|294.35400000000004|3.4072400000000016|43.260000000000005|3|1|0.1666666666666666|4|3|3|22|0|0.8010661426620795|0.618735338617275|2.1293387418021403|-1.2359482902252863|1|0|False|1|1
53173|4-nitro-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide|O=C(NCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc([N+](=O)[O-])cc1|31|419.4850000000002|2.548400000000001|94.51|5|2|0.3478260869565217|5|5|3|31|2|0.4896310739021835|0.9322603630688592|2.9033006206756014|-1.267666451515884|1|0|True|1|1
53178|1-(3,4-dimethoxyphenyl)-2-phenoxypropane-1,3-diol|COc1ccc(C(O)C(CO)Oc2ccccc2)cc1OC|22|304.34200000000004|2.1771000000000003|68.15|5|2|0.2941176470588235|7|2|2|22|4|0.8203731777271499|0.7779384646448796|2.6946230101236583|0.6006656570345638|1|0|False|1|1
53179|2-(2,4-dichlorophenoxy)-1-(3,4-dimethoxyphenyl)propane-1,3-diol|COc1ccc(C(O)C(CO)Oc2ccc(Cl)cc2Cl)cc1OC|24|373.2320000000001|3.483900000000002|68.15|5|2|0.2941176470588235|7|2|2|24|4|0.7779174774971437|0.8404514319478892|2.86174964618927|0.2254154315575166|1|0|False|1|1
53182|2-naphthalen-1-yl-5,5-diphenylpentanoic acid|O=C(O)C(CCC(c1ccccc1)c1ccccc1)c1cccc2ccccc12|29|380.48700000000014|6.620300000000006|37.3|1|1|0.1481481481481481|7|4|4|29|2|0.3910540649388998|0.4007714648617417|2.4906834675537066|-0.1830871304082172|0|0|False|1|1
53183|2-[4-(2-hydroxy-4-methoxybenzoyl)phenoxy]acetic acid|COc1ccc(C(=O)c2ccc(OCC(=O)O)cc2)c(O)c1|22|302.282|2.0952|93.06|5|2|0.125|6|2|2|22|0|0.7937040747630649|0.7704460232737416|1.802274681272508|-0.2506530814459454|1|0|False|1|1
53184|2-[4-(2,4-dimethoxybenzoyl)phenoxy]acetic acid|COc1ccc(C(=O)c2ccc(OCC(=O)O)cc2)c(OC)c1|23|316.309|2.3982|82.06|5|1|0.1764705882352941|7|2|2|23|0|0.7899119640832737|0.7831594628011581|1.753516455666141|-0.4809985251849781|1|0|False|1|1
53185|2-[5-methoxy-2-(4-methoxybenzoyl)phenoxy]acetic acid|COc1ccc(C(=O)c2ccc(OC)cc2OCC(=O)O)cc1|23|316.309|2.3982|82.06|5|1|0.1764705882352941|7|2|2|23|0|0.7899119640832737|0.783159462801158|1.7682041960507568|-0.5106596727874131|1|0|False|1|1
53186|N-[5-(2,4-dimethoxybenzoyl)-2-methoxyphenyl]acetamide|COc1ccc(C(=O)c2ccc(OC)c(NC(C)=O)c2)c(OC)c1|24|329.3520000000001|2.9018000000000006|73.86|5|1|0.2222222222222222|6|2|2|24|0|0.8249868384722971|0.8002457871881963|1.826063573220786|-0.8291635006335749|1|0|False|1|1
53191|2-chloro-N-(2-hydroxyethyl)-N-[(5-methylfuran-2-yl)methyl]acetamide|Cc1ccc(CN(CCO)C(=O)CCl)o1|15|231.679|1.14772|53.68|3|1|0.5|5|1|1|15|0|0.7738388662958721|0.3907504150373161|2.3829098542635805|-1.7586687623748534|1|0|False|1|1
53192|2-chloro-N-[(5-chlorofuran-2-yl)methyl]-N-methylacetamide|CN(Cc1ccc(Cl)o1)C(=O)CCl|13|222.071|2.1302000000000003|33.45|2|0|0.375|3|1|1|13|0|0.733677270591765|0.2212215226269421|2.572907881876958|-1.8336360490589847|1|0|False|1|1
53193|2-chloro-N-[(5-chlorofuran-2-yl)methyl]-N-ethylacetamide|CCN(Cc1ccc(Cl)o1)C(=O)CCl|14|236.098|2.5203000000000007|33.45|2|0|0.4444444444444444|4|1|1|14|0|0.7523196076166584|0.2378406700745694|2.52393888528728|-1.9306375495715569|1|0|False|1|1
53194|2-chloro-N-[(5-chlorofuran-2-yl)methyl]-N-propan-2-ylacetamide|CC(C)N(Cc1ccc(Cl)o1)C(=O)CCl|15|250.125|2.908800000000001|33.45|2|0|0.5|4|1|1|15|0|0.7695763852561434|0.2423424417348274|2.555355426496224|-1.8717080524156864|1|0|False|1|1
53195|2-chloro-N-[(5-chlorofuran-2-yl)methyl]-N-(2-hydroxyethyl)acetamide|O=C(CCl)N(CCO)Cc1ccc(Cl)o1|15|252.097|1.4927|53.68000000000001|3|1|0.4444444444444444|5|1|1|15|0|0.8075633693601796|0.4019826617771068|2.6017196103611404|-1.7021333742584666|1|0|False|1|1
53196|2-chloro-N-ethyl-N-[[5-(methoxymethyl)furan-2-yl]methyl]acetamide|CCN(Cc1ccc(COC)o1)C(=O)CCl|16|245.706|2.0133|42.68|3|0|0.5454545454545454|6|1|1|16|0|0.7204181218762065|0.3218763801490382|2.402044279544137|-1.4640159705627995|1|0|False|1|1
53197|2-chloro-N-(2-hydroxyethyl)-N-[[5-(methoxymethyl)furan-2-yl]methyl]acetamide|COCc1ccc(CN(CCO)C(=O)CCl)o1|17|261.705|0.9856999999999998|62.91|4|1|0.5454545454545454|7|1|1|17|0|0.7436775935195354|0.4848135518959772|2.4851674001711626|-1.286886653755282|1|0|False|1|1
53198|2-chloro-N-[[4-(4-chlorophenoxy)furan-2-yl]methyl]-N-propan-2-ylacetamide|CC(C)N(Cc1cc(Oc2ccc(Cl)cc2)co1)C(=O)CCl|22|342.2220000000001|4.701100000000005|42.68|3|0|0.3125|6|2|2|22|0|0.7147687670895388|0.5116565531177435|2.497530923391043|-1.0420159805478453|1|0|False|1|1
53199|11-amino-12,13-dimethoxy-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|COc1cc2c(c(N)c1OC)CCN1CC(=O)Nc3ccccc3C21|25|339.39500000000004|2.1856|76.82000000000001|5|2|0.3157894736842105|2|4|2|25|2|0.8203656690240109|0.6907580281924611|3.16334954003208|0.0637318659386199|1|0|False|1|1
53200|12,13-dimethoxy-7-propan-2-yl-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|COc1cc2c(cc1OC)C1c3ccccc3NC(=O)C(C(C)C)N1CC2|27|366.4610000000002|3.628000000000002|50.8|4|1|0.4090909090909091|3|4|2|27|4|0.9012827536421246|0.6942361922157292|3.271114500761604|0.2857831995198037|1|0|False|1|1
53201|diaminomethylidene-[4-(3,4,5-trimethoxybenzoyl)oxycyclohexyl]azanium;chloride|COc1cc(C(=O)OC2CCC([NH+]=C(N)N)CC2)cc(OC)c1OC|25|352.41100000000006|-0.4655999999999982|120.0|5|3|0.5294117647058824|6|2|1|25|0|0.3596882195106458|0.4650837510063958|3.0932204669458727|0.2988494360457241|1|0|False|1|1
53205|carbamimidoyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;chloride|COc1cc(C(=O)OCC[NH2+]C(=N)N)cc(OC)c1OC|21|298.319|-0.6739299999999984|120.47|6|3|0.3846153846153846|7|1|1|21|0|0.265520899529936|0.4087426150824228|2.98553430869128|0.0883056090311571|1|0|False|1|1
53207|carbamimidoyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]azanium;chloride|COc1cc(C(=O)OCCC[NH2+]C(=N)N)cc(OC)c1OC|22|312.34600000000006|-0.283829999999998|120.47|6|3|0.4285714285714285|8|1|1|22|0|0.2625983964239001|0.4044027330289402|2.972529511032912|0.1041258631729227|1|0|False|1|1
53209|diaminomethylidene-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]azanium;sulfate|COc1cc(C(=O)OCCCC[NH+]=C(N)N)cc(OC)c1OC|23|326.37300000000005|-0.996599999999998|120.0|5|3|0.4666666666666667|9|1|1|23|0|0.2303998463033288|0.384947528984238|2.901990322424384|0.0444796662183738|1|0|False|1|1
53211|diaminomethylidene-[5-(3,4,5-trimethoxybenzoyl)oxypentyl]azanium;sulfate|COc1cc(C(=O)OCCCCC[NH+]=C(N)N)cc(OC)c1OC|24|340.4000000000001|-0.6064999999999967|120.0|5|3|0.5|10|1|1|24|0|0.2249214478011579|0.3511618034543737|2.8826950417522568|0.0870602920226083|1|0|False|1|1
53213|diaminomethylidene-[6-(3,4,5-trimethoxybenzoyl)oxyhexyl]azanium;sulfate|COc1cc(C(=O)OCCCCCC[NH+]=C(N)N)cc(OC)c1OC|25|354.4270000000001|-0.2163999999999963|120.0|5|3|0.5294117647058824|11|1|1|25|0|0.2174767695392517|0.3477668266175081|2.86789939671176|0.083577880341704|1|0|False|1|1
53215|[amino-[4-(3,4,5-trimethoxybenzoyl)oxybutylamino]methylidene]-methylazanium;sulfate|C[NH+]=C(N)NCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1|24|340.4000000000001|-0.7358999999999971|106.01|5|3|0.5|9|1|1|24|0|0.2353351448684232|0.4051163863900038|2.7694251116823256|-0.1168422511555999|1|0|False|1|1
53218|2-[(7-chloro-6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl-methylazanium;chloride|C=CCc1c(Cl)cc2c(c1OCC[NH2+]C)OCCO2|19|284.763|1.4116999999999995|44.3|3|1|0.4285714285714285|6|2|1|19|0|0.6345458010844057|0.4000143047569652|3.681448943524517|-0.0071495623483315|1|0|False|1|1
53219|2-[(7-chloro-6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]-N-methylethanamine|C=CCc1c(Cl)cc2c(c1OCCNC)OCCO2|19|283.755|2.4379|39.72|4|1|0.4285714285714285|6|2|1|19|0|0.6429501613571036|0.4586323162228267|2.8357797127552864|0.1573929484113|1|0|False|1|1
53220|1-(2,6-dichloro-3,4,5-trimethoxyphenyl)ethanone|COc1c(Cl)c(C(C)=O)c(Cl)c(OC)c1OC|17|279.119|3.2218000000000018|44.760000000000005|4|0|0.3636363636363636|4|1|1|17|0|0.7936607508014695|0.3843882323418676|2.4991484000223743|0.3072997987301117|1|0|False|1|1
53222|1-(2,6-dichloro-4-hydroxy-3,5-dimethoxyphenyl)propan-2-one|COc1c(O)c(OC)c(Cl)c(CC(C)=O)c1Cl|17|279.1189999999999|2.847700000000001|55.76|4|1|0.3636363636363636|4|1|1|17|0|0.9203020863707244|0.4822230039668707|2.8198284699524443|0.6981083120564354|1|0|False|1|1
53223|2-(2,6-dichloro-4-hydroxy-3,5-dimethoxyphenyl)-2-hydroxyacetic acid|COc1c(O)c(OC)c(Cl)c(C(O)C(=O)O)c1Cl|18|297.09000000000003|1.8342|96.22|5|3|0.3|4|1|1|18|2|0.7843514138211243|0.470469271828195|3.404403446744049|0.6524913593731336|1|0|False|1|1
53224|1-(2,6-dichloro-3,4,5-trimethoxyphenyl)ethanol|COc1c(Cl)c(C(C)O)c(Cl)c(OC)c1OC|17|281.135|3.0725000000000016|47.92|4|1|0.4545454545454545|4|1|1|17|2|0.9209560022701996|0.4670252879257122|3.067775946466208|0.4275261548580471|1|0|False|1|1
53226|1-(2,6-dichloro-3,4,5-trimethoxyphenyl)propan-2-one|COc1c(Cl)c(CC(C)=O)c(Cl)c(OC)c1OC|18|293.146|3.1507000000000014|44.760000000000005|4|0|0.4166666666666667|5|1|1|18|0|0.836233114400155|0.3997665657153902|2.606297913716954|0.4439059149460778|1|0|False|1|1
53228|[2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methanol|COc1cccc(-c2n[nH]c(-c3ccccc3CO)n2)c1|21|281.315|2.6396000000000006|71.03|4|2|0.125|4|3|3|21|0|0.7709051290831002|0.7874807769437194|2.093541981087908|-1.0916090140216332|1|0|False|1|1
53229|1,3,6-trinitropyrene|O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])cc([N+](=O)[O-])c4ccc1c2c34|25|337.24700000000007|4.308600000000003|129.42000000000002|6|0|0.0|3|4|4|25|0|0.3109252351236855|0.5178293631351722|2.528303410089686|-0.4657510043981719|1|0|False|1|1
53230|1,3-dinitropyrene|O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43|22|292.25000000000006|4.400400000000001|86.28|4|0|0.0|2|4|4|22|0|0.3110414105679128|0.5164597519834165|2.30148564006517|-0.4777397569358318|1|0|False|1|1
53231|2-(2,6-dimethylanilino)-N,N-diethylacetamide|CCN(CC)C(=O)CNc1c(C)cccc1C|17|234.343|2.5837400000000006|32.34|2|1|0.5|5|1|1|17|0|0.8489671904749567|0.2882098738835921|1.9891187557536008|-1.6281170306477537|1|0|False|1|1
53233|[2-(4-phenylphenyl)ethylamino]azanium;chloride|[NH3+]NCCc1ccc(-c2ccccc2)cc1|16|213.30400000000003|1.6425999999999998|39.67|1|2|0.1428571428571428|4|2|2|16|0|0.744682802439483|0.341109771411218|2.1235733525987417|-0.4019486961531562|1|0|False|1|1
53234|2-(4-phenylphenyl)ethylhydrazine|NNCCc1ccc(-c2ccccc2)cc1|16|212.296|2.3594|38.05|2|2|0.1428571428571428|4|2|2|16|0|0.6028499597938234|0.4085962888110898|1.645244711027548|-0.3882370941408124|1|0|False|1|1
53237|[1-(4-phenylphenyl)ethylamino]azanium;chloride|CC(N[NH3+])c1ccc(-c2ccccc2)cc1|16|213.30400000000003|2.1611|39.67|1|2|0.1428571428571428|3|2|2|16|2|0.7535196500433832|0.3263324064047251|2.592448536234245|-0.56148541396815|1|0|False|1|1
53238|1-(4-phenylphenyl)ethylhydrazine|CC(NN)c1ccc(-c2ccccc2)cc1|16|212.296|2.877900000000001|38.05|2|2|0.1428571428571428|3|2|2|16|2|0.6061710164918779|0.3897056287916314|2.104504054628894|-0.6337661769323062|1|0|False|1|1
53239|[1-(4-phenoxyphenyl)ethylamino]azanium;chloride|CC(N[NH3+])c1ccc(Oc2ccccc2)cc1|17|229.30300000000005|2.2864000000000004|48.900000000000006|2|2|0.1428571428571428|4|2|2|17|2|0.7901684939375263|0.4431379807048309|2.632491787767764|-0.6404048818950236|1|0|False|1|1
53240|1-(4-phenoxyphenyl)ethylhydrazine|CC(NN)c1ccc(Oc2ccccc2)cc1|17|228.295|3.003200000000001|47.28|3|2|0.1428571428571428|4|2|2|17|2|0.6243618276643526|0.5419440842027766|2.1744214580974344|-0.7084338352730529|1|0|False|1|1
53248|(4-hydroxybutanoylamino)-(1-phenylpropan-2-yl)azanium;chloride|CC(Cc1ccccc1)[NH2+]NC(=O)CCCO|17|237.32299999999992|-0.0152999999999997|65.94|2|3|0.4615384615384615|7|1|1|17|2|0.3544877740881577|0.2995092643246791|3.428107152759916|0.0002427490985941|1|0|False|1|1
53249|4-hydroxy-N'-(1-phenylpropan-2-yl)butanehydrazide|CC(Cc1ccccc1)NNC(=O)CCCO|17|236.315|1.0109|61.36|3|3|0.4615384615384615|7|1|1|17|2|0.619192373120114|0.3715138554316156|2.539218691221452|-0.4377157095284646|1|0|False|1|1
53250|1-methyl-4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium;diiodide|CCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1|18|242.366|2.655800000000001|7.76|0|0|0.375|5|2|2|18|0|0.5623579594412651|0.1815749432063512|2.720928147885406|0.0259108157777277|1|0|False|1|1
53251|1-methyl-4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium|CCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1|18|242.366|2.655800000000001|7.76|0|0|0.375|5|2|2|18|0|0.5623579594412651|0.1815749432063512|2.720928147885406|0.0259108157777277|1|0|False|1|1
53260|1-(2-pyridin-2-ylethyl)isoquinoline|c1ccc(CCc2nccc3ccccc23)nc1|18|234.302|3.415000000000002|25.78|2|0|0.125|3|3|3|18|0|0.6936467429848827|0.331355584182748|1.9580026054790949|-0.8739979572841334|1|0|False|1|1
53261|1-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenoxy)propane-1,3-diol|COc1ccc(C(O)C(CO)Oc2ccc(SC)cc2)cc1OC|24|350.4360000000001|2.899000000000001|68.15|6|2|0.3333333333333333|8|2|2|24|4|0.7137335004925655|0.7424273249566313|2.918954082051915|0.2604443942681418|1|0|False|1|1
53262|5-nitro-3-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)-1H-indole;chloride|O=[N+]([O-])c1ccc2[nH]cc(C3=CC[NH2+]CC3)c2c1|18|244.274|1.4266|75.53999999999999|2|2|0.2307692307692307|2|3|2|18|0|0.6189977142066015|0.4178604786827434|3.5444654259919144|-0.7545638904633223|1|0|False|1|1
53263|5-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole|O=[N+]([O-])c1ccc2[nH]cc(C3=CCNCC3)c2c1|18|243.266|2.4528000000000008|70.96|3|2|0.2307692307692307|2|3|2|18|0|0.6283153929880024|0.5187413983631349|2.6341926449268254|-0.5421747490862666|1|0|False|1|1
53264|(3R,5S,6R,7S)-4-oxapentacyclo[9.8.0.02,8.03,5.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol|OC1c2ccc3ccc4ccccc4c3c2C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.5762237777599744|1.3884583667042667|1|0|False|1|1
53265|(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;chloride|COc1cc2c(cc1O)C(Cc1ccc(O)cc1)[N+](C)(C)CC2|23|314.40500000000014|3.0227000000000013|49.69|3|2|0.3684210526315789|3|3|2|23|2|0.8563199096577143|0.5709782877293004|3.15525606504704|1.660850988683669|1|0|False|1|1
53266|(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol|COc1cc2c(cc1O)C(Cc1ccc(O)cc1)[N+](C)(C)CC2|23|314.40500000000014|3.0227000000000013|49.69|3|2|0.3684210526315789|3|3|2|23|2|0.8563199096577143|0.5709782877293004|3.15525606504704|1.660850988683669|1|0|False|1|1
53268|N-(1,2,3,5,6,7-hexahydro-s-indacen-1-yl)acetamide|CC(=O)NC1CCc2cc3c(cc21)CCC3|16|215.296|2.2987|29.1|1|1|0.5|1|3|1|16|2|0.7648616956246385|0.1828237436104988|2.7198361616523066|0.1944022590765062|1|0|False|1|1
53269|benzyl-[2-(1,2,3,5,6,7-hexahydro-s-indacen-1-ylamino)-2-oxoethyl]-propan-2-ylazanium;chloride|CC(C)[NH+](CC(=O)NC1CCc2cc3c(cc21)CCC3)Cc1ccccc1|27|363.5250000000001|2.7723000000000004|33.54|1|2|0.4583333333333333|6|4|2|27|4|0.8129758533081487|0.4007740420791662|3.872553024585956|-0.0987268355016444|1|0|False|1|1
53270|2-[benzyl(propan-2-yl)amino]-N-(1,2,3,5,6,7-hexahydro-s-indacen-1-yl)acetamide|CC(C)N(CC(=O)NC1CCc2cc3c(cc21)CCC3)Cc1ccccc1|27|362.5170000000001|4.189400000000004|32.34|2|1|0.4583333333333333|6|4|2|27|2|0.8356169071559697|0.472857453289682|2.790005364118328|-0.8203641891710888|1|0|False|1|1
53271|10-butanoyl-1,8-dihydroxy-10H-anthracen-9-one|CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21|22|296.322|3.143300000000002|74.6|4|2|0.2222222222222222|3|3|2|22|0|0.9121086487559602|0.6950460015284454|2.5452297884604|0.7235590199944183|1|0|False|1|1
53272|5-bromo-1-(diethylaminomethyl)-3,3-bis(4-methylphenyl)indol-2-one|CCN(CC)CN1C(=O)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(Br)ccc21|31|477.44600000000014|6.046240000000006|23.55|2|0|0.2962962962962963|6|4|3|31|0|0.4319187551306709|0.4296864021318054|2.559859671772159|-0.7628859143459451|0|0|False|1|1
53273|5-bromo-3,3-bis(4-methylphenyl)-1-(morpholin-4-ylmethyl)indol-2-one|Cc1ccc(C2(c3ccc(C)cc3)C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1|32|491.4290000000002|5.036640000000005|32.78|3|0|0.2962962962962963|4|5|3|32|0|0.5131388106118123|0.5525476869288528|2.499650705606639|-0.9889332090236344|0|1|False|1|1
53278|N-[(7R)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2|29|399.4430000000002|2.871600000000001|83.09|6|1|0.3636363636363636|5|3|2|29|2|0.8325220081385356|0.7865224829815358|2.9244229924405847|0.7548757893072932|1|0|False|1|1
53279|N-(2,6-dimethylphenyl)-2-morpholin-4-ylacetamide|Cc1cccc(C)c1NC(=O)CN1CCOCC1|18|248.326|1.57414|41.57000000000001|3|1|0.5|3|2|1|18|0|0.8826116186008973|0.3484345886413134|1.7385692721457602|-2.077931600366879|1|0|False|1|1
53280|2,5-dichloro-3-methoxybenzene-1,4-diol|COc1c(O)c(Cl)cc(O)c1Cl|12|209.028|2.4132|49.69|3|2|0.1428571428571428|1|1|1|12|0|0.697840076439601|0.3095355030813186|2.62241401798352|0.7396741446299999|1|0|False|1|1
53282|10-methylacridin-10-ium-2-amine;chloride|C[n+]1c2ccccc2cc2cc(N)ccc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.3437321503567664|0.2725691393222961|2.4254615188265927|0.1154290083942437|1|0|True|1|1
53283|10-methylacridin-10-ium-3-amine;chloride|C[n+]1c2ccccc2cc2ccc(N)cc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.3437321503567664|0.2725691393222961|2.4034551643115414|0.2191250369913688|1|0|True|1|1
53284|10-methylacridin-10-ium-1-amine;chloride|C[n+]1c2ccccc2cc2c(N)cccc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.3437321503567664|0.2725691393222961|2.3709468031075307|0.2284044825890375|1|0|True|1|1
53285|10-methylacridin-10-ium-1-amine|C[n+]1c2ccccc2cc2c(N)cccc21|16|209.272|2.3997|29.9|1|1|0.0714285714285714|0|3|3|16|0|0.3437321503567664|0.2725691393222961|2.3709468031075307|0.2284044825890375|1|0|True|1|1
53289|1,2,4,6,7-pentabromonaphthalene|Brc1cc2c(Br)cc(Br)c(Br)c2cc1Br|15|522.654|6.652300000000001|0.0|0|0|0.0|0|2|2|15|0|0.3399410870128005|0.2838861980811795|2.8485615803423787|0.3483815637112734|0|0|False|1|1
53290|(7S,8S)-7-methyl-8H-benzo[a]pyrene-7,8-diol|CC1(O)c2cc3ccc4cccc5ccc(c2C=CC1O)c3c45|23|300.357|4.179200000000003|40.46|2|2|0.1428571428571428|0|5|4|23|4|0.4782824243174731|0.3524733412588448|3.493048223564696|1.361242163463513|1|0|False|1|1
53291|1,2,4,6,7,9-hexachlorodibenzofuran|Clc1cc(Cl)c2c(oc3c(Cl)cc(Cl)c(Cl)c32)c1Cl|19|374.865|7.5064|13.14|1|0|0.0|0|3|3|19|0|0.3709521676121663|0.2234093007685477|2.912967495560716|0.0334938429577842|0|0|False|1|1
53293|acridin-9-yl-(4-iodophenyl)azanium;chloride|Ic1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1|22|397.2390000000001|4.519200000000002|29.5|1|1|0.0|2|4|4|22|0|0.3009560216708635|0.3285763102915271|2.981722647127585|-0.6540974841659953|1|0|True|1|1
53294|N-(4-iodophenyl)acridin-9-amine|Ic1ccc(Nc2c3ccccc3nc3ccccc23)cc1|22|396.2310000000001|5.736200000000004|24.92|2|1|0.0|2|4|4|22|0|0.3455378385044986|0.3779756362258452|1.868594126417527|-1.0089091435663138|0|0|True|1|1
53295|acridin-9-yl-(2-methylphenyl)azanium;chloride|Cc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|22|285.37000000000006|4.223020000000003|29.5|1|1|0.05|2|4|4|22|0|0.4334137731442861|0.2957039876569932|2.767899688547704|-0.3450572459399408|1|0|True|1|1
53296|N-(2-methylphenyl)acridin-9-amine|Cc1ccccc1Nc1c2ccccc2nc2ccccc12|22|284.362|5.440020000000004|24.92|2|1|0.05|2|4|4|22|0|0.4956773035543493|0.3404489481277262|1.7091183867725557|-0.8369090612223044|0|0|True|1|1
53297|acridin-9-yl-(3-methylphenyl)azanium;chloride|Cc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1|22|285.37000000000006|4.223020000000003|29.5|1|1|0.05|2|4|4|22|0|0.4334137731442861|0.2957039876569932|2.8071119962400104|-0.4782172026340772|1|0|True|1|1
53298|N-(3-methylphenyl)acridin-9-amine|Cc1cccc(Nc2c3ccccc3nc3ccccc23)c1|22|284.3620000000001|5.440020000000003|24.92|2|1|0.05|2|4|4|22|0|0.4956773035543493|0.3404489481277262|1.7364144814471114|-0.9283505778623042|0|0|True|1|1
53299|2-hydroxy-5-[(1R)-1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide|CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1|24|328.4120000000001|2.1354|95.57999999999998|4|4|0.3157894736842105|8|2|2|24|4|0.5968389616111595|0.5167982168991003|2.8085671704560475|-0.2070266383288166|1|0|False|1|1
53300|2-hydroxy-5-[(1R)-1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride|CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1|24|328.4120000000001|2.1354|95.57999999999998|4|4|0.3157894736842105|8|2|2|24|4|0.5968389616111595|0.5167982168991003|2.8085671704560475|-0.2070266383288166|1|0|False|1|1
53307|3-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile|N#CCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|24|341.7730000000001|3.576780000000003|56.46|3|0|0.1666666666666666|3|3|2|24|0|0.8564431280605757|0.5017420105124856|2.454877826614453|-1.234985229800292|1|0|False|1|1
53309|1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol|CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1|21|328.243|3.7757000000000014|50.94|4|1|0.4666666666666667|4|2|2|21|4|0.9292489076450648|0.7062803343249315|3.339005033849678|-0.9068284102177812|1|0|False|1|1
53311|N-(4-methylsulfonylphenyl)acridin-9-amine|CS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1|25|348.4270000000001|4.535100000000004|59.06|4|1|0.05|3|4|4|25|0|0.5524842502386735|0.6893387399129957|1.868710851561259|-1.0258098972658638|1|0|True|1|1
53312|N-(3-nitrophenyl)acridin-9-amine|O=[N+]([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1|24|315.33200000000005|5.039800000000003|68.06|4|1|0.0|3|4|4|24|0|0.3265498589220503|0.6812387038112058|1.8996407160779287|-1.1171367791149915|0|0|True|1|1
53313|N-pyridin-3-ylacridin-9-amine|c1cncc(Nc2c3ccccc3nc3ccccc23)c1|21|271.32300000000004|4.526600000000002|37.81|3|1|0.0|2|4|4|21|0|0.5443349560323553|0.4550682118190633|1.8489798841684328|-0.9393360888185188|1|0|True|1|1
53314|acridin-9-yl-(3-chlorophenyl)azanium;methanesulfonate|Clc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1|22|305.78800000000007|4.568000000000002|29.5|1|1|0.0|2|4|4|22|0|0.4265347656997067|0.302212160134483|2.8223640672459283|-0.5983203162219499|1|0|True|1|1
53315|N-(3-chlorophenyl)acridin-9-amine|Clc1cccc(Nc2c3ccccc3nc3ccccc23)c1|22|304.78000000000003|5.785000000000004|24.92|2|1|0.0|2|4|4|22|0|0.4743968928389266|0.3474467467680781|1.753276966654214|-1.0294403543319952|0|0|True|1|1
53316|acridin-9-yl-(3-methoxyphenyl)azanium;methanesulfonate|COc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1|23|301.369|3.923200000000002|38.73|2|1|0.05|3|4|4|23|0|0.4598946859012154|0.4163681899747609|2.775807646277002|-0.3616632045219435|1|0|True|1|1
53317|N-(3-methoxyphenyl)acridin-9-amine|COc1cccc(Nc2c3ccccc3nc3ccccc23)c1|23|300.36100000000005|5.140200000000004|34.15|3|1|0.05|3|4|4|23|0|0.5318669640682182|0.494218502033653|1.7490135286299413|-0.8051936085393779|0|0|True|1|1
53318|2-(acridin-10-ium-9-ylamino)benzamide;chloride|NC(=O)c1ccccc1Nc1c2ccccc2[nH+]c2ccccc12|24|314.368|3.649600000000002|69.26|2|2|0.0|3|4|4|24|0|0.5667033528405585|0.484189064372047|2.9261886281658445|-0.6022588685720541|1|0|True|1|1
53319|2-(acridin-9-ylamino)benzamide|NC(=O)c1ccccc1Nc1c2ccccc2nc2ccccc12|24|313.36|4.230500000000002|68.01|3|2|0.0|3|4|4|24|0|0.5561174782955244|0.5927604652463442|1.8439376391548536|-0.775497824529054|1|0|True|1|1
53320|acridin-9-yl(pyridin-2-yl)azanium;chloride|c1ccc([NH2+]c2c3ccccc3nc3ccccc23)nc1|21|272.331|3.309600000000001|42.39|2|1|0.0|2|4|4|21|0|0.5688039419494175|0.3814860776162561|2.854689774278324|-0.4660527096386143|1|0|True|1|1
53321|N-pyridin-2-ylacridin-9-amine|c1ccc(Nc2c3ccccc3nc3ccccc23)nc1|21|271.323|4.526600000000003|37.81|3|1|0.0|2|4|4|21|0|0.5443349560323552|0.4550682118190633|1.8528084555970032|-0.8645139172138998|1|0|True|1|1
53322|acridin-9-yl-(2-nitrophenyl)azanium;chloride|O=[N+]([O-])c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|24|316.34|3.8228000000000018|72.64|3|1|0.0|3|4|4|24|0|0.2701410054039118|0.5892066404943245|2.851296760033975|-0.64631951898395|1|0|True|1|1
53323|N-(2-nitrophenyl)acridin-9-amine|O=[N+]([O-])c1ccccc1Nc1c2ccccc2nc2ccccc12|24|315.332|5.039800000000002|68.06|4|1|0.0|3|4|4|24|0|0.3265498589220503|0.6812387038112058|1.903005331462543|-1.0565463803786168|0|0|True|1|1
53324|acridin-9-yl-(2-iodophenyl)azanium;chloride|Ic1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|22|397.2390000000001|4.519200000000002|29.5|1|1|0.0|2|4|4|22|0|0.3009560216708635|0.3285763102915271|2.9043524696127925|-0.4418246304812227|1|0|True|1|1
53325|N-(2-iodophenyl)acridin-9-amine|Ic1ccccc1Nc1c2ccccc2nc2ccccc12|22|396.2310000000001|5.736200000000004|24.92|2|1|0.0|2|4|4|22|0|0.3455378385044986|0.3779756362258452|1.915029866062497|-0.793801871792677|0|0|True|1|1
53326|acridin-9-yl-(2-fluorophenyl)azanium;chloride|Fc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|22|289.333|4.053700000000002|29.5|1|1|0.0|2|4|4|22|0|0.4375707027028701|0.2968775425508524|2.7926821737548035|-0.5972214139799047|1|0|True|1|1
53327|N-(2-fluorophenyl)acridin-9-amine|Fc1ccccc1Nc1c2ccccc2nc2ccccc12|22|288.32500000000005|5.270700000000003|24.92|2|1|0.0|2|4|4|22|0|0.5081216954102188|0.3420266933643247|1.742545132334687|-1.0446843687027223|0|0|True|1|1
53328|acridin-9-yl-(2-methoxyphenyl)azanium;methanesulfonate|COc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|23|301.369|3.923200000000002|38.73|2|1|0.05|3|4|4|23|0|0.4598946859012154|0.4163681899747609|2.741709456231751|-0.2416291925384086|1|0|True|1|1
53329|N-(2-methoxyphenyl)acridin-9-amine|COc1ccccc1Nc1c2ccccc2nc2ccccc12|23|300.36100000000005|5.140200000000003|34.15|3|1|0.05|3|4|4|23|0|0.5318669640682183|0.494218502033653|1.7329255195801672|-0.6089575232174086|0|0|True|1|1
53330|acridin-9-yl-(2-ethoxyphenyl)azanium;chloride|CCOc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|24|315.396|4.313300000000003|38.73|2|1|0.0952380952380952|4|4|4|24|0|0.4499573033005014|0.4458009700072946|2.755050138767917|-0.4397810141974332|1|0|True|1|1
53331|N-(2-ethoxyphenyl)acridin-9-amine|CCOc1ccccc1Nc1c2ccccc2nc2ccccc12|24|314.38800000000003|5.530300000000004|34.15|3|1|0.0952380952380952|4|4|4|24|0|0.5028211614837954|0.5283620255656051|1.79988589174733|-0.8469048324202247|0|0|True|1|1
53332|acridin-9-yl-(2-ethylphenyl)azanium;chloride|CCc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|23|299.39700000000005|4.477000000000003|29.5|1|1|0.0952380952380952|3|4|4|23|0|0.4385572772896272|0.3243395101980845|2.7845470127928387|-0.341354986542526|1|0|True|1|1
53333|N-(2-ethylphenyl)acridin-9-amine|CCc1ccccc1Nc1c2ccccc2nc2ccccc12|23|298.389|5.694000000000004|24.92|2|1|0.0952380952380952|3|4|4|23|0|0.4910905208201914|0.3730330708086813|1.8033108136978164|-0.6937352464553955|0|0|True|1|1
53334|acridin-9-yl-(2-propan-2-ylphenyl)azanium;chloride|CC(C)c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|24|313.424|5.038000000000004|29.5|1|1|0.1363636363636363|3|4|4|24|0|0.4166371977815034|0.3291844831401534|2.806185990803206|-0.2581247334044083|0|0|True|1|1
53335|N-(2-propan-2-ylphenyl)acridin-9-amine|CC(C)c1ccccc1Nc1c2ccccc2nc2ccccc12|24|312.416|6.255000000000005|24.92|2|1|0.1363636363636363|3|4|4|24|0|0.4518520132675039|0.3775177659896716|1.8796903864076|-0.6073270074464082|0|0|True|1|1
53336|acridin-9-yl-(2-tert-butylphenyl)azanium;chloride|CC(C)(C)c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|25|327.451|5.212100000000004|29.5|1|1|0.1739130434782608|2|4|4|25|0|0.3972130904511926|0.3091329233934027|2.839451236176643|-0.344583084540776|0|0|True|1|1
53337|N-(2-tert-butylphenyl)acridin-9-amine|CC(C)(C)c1ccccc1Nc1c2ccccc2nc2ccccc12|25|326.44300000000004|6.429100000000005|24.92|2|1|0.1739130434782608|2|4|4|25|0|0.4293285435893056|0.354121962621503|1.9395916207920256|-0.6670734861385761|0|0|True|1|1
53338|acridin-9-yl-[2-(methoxycarbonylamino)phenyl]azanium;chloride|COC(=O)Nc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|26|344.39400000000006|4.092900000000002|67.83|3|2|0.0476190476190476|3|4|4|26|0|0.4343439618374139|0.6111363817567237|2.829885967196456|-0.5767911686470615|1|0|True|1|1
53340|(2-acetamidophenyl)-acridin-9-ylazanium;chloride|CC(=O)Nc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|25|328.39500000000004|3.873000000000002|58.6|2|2|0.0476190476190476|3|4|4|25|0|0.4428857429249698|0.4798817340695593|2.784987379485388|-0.577749508205624|1|0|True|1|1
53341|N-[2-(acridin-9-ylamino)phenyl]acetamide|CC(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12|25|327.38700000000006|5.090000000000003|54.02|3|2|0.0476190476190476|3|4|4|25|0|0.5153261174783371|0.5781842789100738|1.8856872741113104|-0.7644495546109039|0|0|True|1|1
53342|acridin-9-yl-(2-methoxycarbonylphenyl)azanium;chloride|COC(=O)c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12|25|329.379|3.701200000000002|55.8|3|1|0.0476190476190476|3|4|4|25|0|0.3541260025541597|0.5750176088582202|2.7636149874938187|-0.301135045745684|1|0|True|1|1
53344|4-(acridin-9-ylamino)benzonitrile|N#Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|23|295.345|5.003280000000003|48.71|3|1|0.0|2|4|4|23|0|0.5291218345686559|0.4985307569007453|1.86364542908243|-1.043893041134561|0|0|True|1|1
53345|N-(4-bromophenyl)acridin-9-amine|Brc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|22|349.23100000000005|5.8941000000000034|24.92|2|1|0.0|2|4|4|22|0|0.4562604905910702|0.3629948037482607|1.754814954819892|-0.7831812040311317|0|0|True|1|1
53346|3-N-acridin-9-yl-1-N-methylbenzene-1,3-diamine|CNc1cccc(Nc2c3ccccc3nc3ccccc23)c1|23|299.37700000000007|5.173300000000003|36.95|3|2|0.05|3|4|4|23|0|0.5121626718912051|0.5101618017601083|1.897554252611844|-0.6088143244748566|0|0|True|1|1
53347|2-N-acridin-9-ylbenzene-1,2-diamine|Nc1ccccc1Nc1c2ccccc2nc2ccccc12|22|285.35|4.713800000000002|50.94|3|2|0.0|2|4|4|22|0|0.4138853688774672|0.5052199169232668|1.823594126417527|-0.5290282206318228|1|0|True|1|1
53348|4,4-diphenyl-6-piperidin-1-ium-1-ylheptan-3-one;chloride|CCC(=O)C(CC(C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1|26|350.526|3.7992000000000026|21.51|1|1|0.4583333333333333|7|3|2|26|2|0.8057939545176189|0.3543454859145165|3.754598406536864|0.0003771785394846|1|0|False|1|1
53349|6-(2-ethylimidazol-1-yl)-N-(propan-2-ylideneamino)pyridazin-3-amine|CCc1nccn1-c1ccc(NN=C(C)C)nn1|18|244.302|2.0324|67.99000000000001|6|1|0.3333333333333333|4|2|2|18|0|0.6597313504629742|0.6509832868760427|2.820195516489653|-2.1866149421528283|1|0|False|1|1
53350|[4-[4-(4-azaniumylphenoxy)butoxy]phenyl]azanium;dichloride|[NH3+]c1ccc(OCCCCOc2ccc([NH3+])cc2)cc1|20|274.36400000000003|1.671399999999999|73.74000000000001|2|2|0.25|7|2|2|20|0|0.7537101601186342|0.5089868497199698|3.1240909947676965|-0.27743372326784|0|0|True|1|1
53351|4-[4-(4-aminophenoxy)butoxy]aniline|Nc1ccc(OCCCCOc2ccc(N)cc2)cc1|20|272.348|3.0890000000000013|70.5|4|2|0.25|7|2|2|20|0|0.5999477862411224|0.734063963906745|1.6930050531231338|-0.287873198087575|1|0|True|1|1
53359|2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid|COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F|24|357.353|3.5591000000000026|49.77|3|1|0.25|4|2|2|24|0|0.8482528251216538|0.6217875315236013|2.5585582847592505|-0.1375844294236791|1|0|False|1|1
53361|1-[2-[(3-chlorophenyl)-phenylmethoxy]ethyl]-4-methyl-1,4-diazepane|CN1CCCN(CCOC(c2ccccc2)c2cccc(Cl)c2)CC1|25|358.9130000000001|4.083500000000003|15.71|3|0|0.4285714285714285|6|3|2|25|2|0.7733081350625888|0.4123888498127266|2.525758732807276|-1.2278056466085243|1|0|False|1|1
53362|1-(3-benzhydryloxypropyl)-4-methyl-1,4-diazepane|CN1CCCN(CCCOC(c2ccccc2)c2ccccc2)CC1|25|338.4950000000001|3.8202000000000025|15.71|3|0|0.4545454545454545|7|3|2|25|0|0.713925678983629|0.403634891474032|1.993164749690156|-0.9441225959188044|1|0|False|1|1
53363|1-(2-benzhydryloxyethyl)-4-propan-2-yl-1,4-diazepane|CC(C)N1CCCN(CCOC(c2ccccc2)c2ccccc2)CC1|26|352.52200000000016|4.208700000000004|15.71|3|0|0.4782608695652174|7|3|2|26|0|0.7423331628929686|0.4094198037442079|2.062034752621555|-1.1408582684163655|1|0|False|1|1
53364|1-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]-4-methyl-1,4-diazepane|CN1CCCN(CCOC(c2ccccc2)c2ccc(F)cc2)CC1|25|342.45800000000014|3.569200000000002|15.71|3|0|0.4285714285714285|6|3|2|25|2|0.7981337165218331|0.4056534998582337|2.474319322902113|-1.2198740332761246|1|0|False|1|1
53365|1-(2-benzhydryloxyethyl)-4-methyl-1,4-diazepane|CN1CCCN(CCOC(c2ccccc2)c2ccccc2)CC1|24|324.46800000000013|3.430100000000002|15.71|3|0|0.4285714285714285|6|3|2|24|0|0.8095185299027304|0.3982446604556089|1.9790843749542653|-0.8837221092660877|1|0|False|1|1
53366|1-methyl-4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1,4-diazepane|Cc1ccc(C(OCCN2CCCN(C)CC2)c2ccccc2)cc1|25|338.49499999999995|3.738520000000003|15.71|3|0|0.4545454545454545|6|3|2|25|2|0.797920901855889|0.4043641940919975|2.4560405030917867|-1.0200304147724442|1|0|False|1|1
53370|(2S)-1-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O|27|376.45300000000026|1.6046|95.94|5|2|0.55|9|2|1|27|6|0.6358354158694681|0.4959169481355995|3.0510268729075083|-0.2926638547210184|1|0|False|1|1
53371|2-[3-(3-acetamido-4-chlorophenyl)phenyl]acetic acid|CC(=O)Nc1cc(-c2cccc(CC(=O)O)c2)ccc1Cl|21|303.745|3.592500000000002|66.4|2|2|0.125|4|2|2|21|0|0.9067407826012328|0.5154838350303294|1.795647068708032|-1.012638402876276|1|0|False|1|1
53372|2-(3-amino-5-phenylphenyl)acetic acid|Nc1cc(CC(=O)O)cc(-c2ccccc2)c1|17|227.263|2.562900000000001|63.32000000000001|2|2|0.0714285714285714|3|2|2|17|0|0.7919286063696154|0.4444386377018464|1.768915620302094|-0.2883199138052176|1|0|False|1|1
53373|2-[3-amino-5-(4-methoxyphenyl)phenyl]acetic acid|COc1ccc(-c2cc(N)cc(CC(=O)O)c2)cc1|19|257.289|2.5715000000000003|72.55|3|2|0.1333333333333333|4|2|2|19|0|0.8255697869398663|0.6011810731782958|1.8259203513619613|-0.2422900841374473|1|0|False|1|1
53374|2-[3-amino-5-(4-chlorophenyl)phenyl]acetic acid|Nc1cc(CC(=O)O)cc(-c2ccc(Cl)cc2)c1|18|261.708|3.2163000000000013|63.32000000000001|2|2|0.0714285714285714|3|2|2|18|0|0.834134082654933|0.4634277380742709|1.852497272145761|-0.5505526694009834|1|0|False|1|1
53375|2-[3-(4-chlorophenyl)phenyl]acetic acid|O=C(O)Cc1cccc(-c2ccc(Cl)cc2)c1|17|246.693|3.634100000000002|37.3|1|1|0.0714285714285714|3|2|2|17|0|0.8979404880141494|0.3323667054407632|1.5078060049174802|-0.567369585004353|1|0|False|1|1
53376|2-(3-chloro-5-phenylphenyl)acetic acid|O=C(O)Cc1cc(Cl)cc(-c2ccccc2)c1|17|246.69300000000004|3.634100000000002|37.3|1|1|0.0714285714285714|3|2|2|17|0|0.8979404880141494|0.3323667054407632|1.6478973510713253|-0.6357698108098235|1|0|False|1|1
53377|2-[3-chloro-5-(4-methoxyphenyl)phenyl]acetic acid|COc1ccc(-c2cc(Cl)cc(CC(=O)O)c2)cc1|19|276.71899999999994|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.7163188999831522|-0.5531663077731473|1|0|False|1|1
53378|2-[3-chloro-5-(4-chlorophenyl)phenyl]acetic acid|O=C(O)Cc1cc(Cl)cc(-c2ccc(Cl)cc2)c1|18|281.13800000000003|4.287500000000002|37.3|1|1|0.0714285714285714|3|2|2|18|0|0.910865565096602|0.3454320167238317|1.7363197336842244|-0.6712291039530556|1|0|False|1|1
53379|2-(3-fluoro-5-phenylphenyl)acetic acid|O=C(O)Cc1cc(F)cc(-c2ccccc2)c1|17|230.23800000000003|3.119800000000001|37.3|1|1|0.0714285714285714|3|2|2|17|0|0.8791125270604474|0.3258787584513421|1.65426946645594|-0.7214230192909412|1|0|False|1|1
53380|2-[3-(4-methoxyphenyl)phenyl]propanoic acid|COc1ccc(-c2cccc(C(C)C(=O)O)c2)cc1|19|256.301|3.550300000000002|46.53|2|1|0.1875|4|2|2|19|2|0.9095098715454027|0.4493269116200875|2.093090766258099|-0.1426118903543316|1|0|False|1|1
53381|2-[3-(4-chlorophenyl)phenyl]propanoic acid|CC(C(=O)O)c1cccc(-c2ccc(Cl)cc2)c1|18|260.72|4.195100000000003|37.3|1|1|0.1333333333333333|3|2|2|18|2|0.8982217512146383|0.3379722276406902|2.1106892661420424|-0.4425447240165722|1|0|False|1|1
53382|2-(3-chloro-5-phenylphenyl)propanoic acid|CC(C(=O)O)c1cc(Cl)cc(-c2ccccc2)c1|18|260.72|4.195100000000003|37.3|1|1|0.1333333333333333|3|2|2|18|2|0.8982217512146383|0.3379722276406902|2.254606189218965|-0.3702854663435166|1|0|False|1|1
53383|2-[3-chloro-5-(4-methoxyphenyl)phenyl]propanoic acid|COc1ccc(-c2cc(Cl)cc(C(C)C(=O)O)c2)cc1|20|290.746|4.203700000000003|46.53|2|1|0.1875|4|2|2|20|2|0.9175573074196036|0.4671040292058934|2.3084694956814253|-0.3208734396573149|1|0|False|1|1
53384|2-[3-chloro-5-(4-chlorophenyl)phenyl]propanoic acid|CC(C(=O)O)c1cc(Cl)cc(-c2ccc(Cl)cc2)c1|19|295.165|4.848500000000003|37.3|1|1|0.1333333333333333|3|2|2|19|2|0.8785811588475541|0.3508270425225199|2.3347916594142912|-0.4178513411353315|1|0|False|1|1
53385|2-(3-fluoro-5-phenylphenyl)propanoic acid|CC(C(=O)O)c1cc(F)cc(-c2ccccc2)c1|18|244.265|3.6808000000000014|37.3|1|1|0.1333333333333333|3|2|2|18|2|0.8937504426107861|0.3317301644473949|2.2656720353728126|-0.4494760858367944|1|0|False|1|1
53386|2-[3-(4-chlorophenyl)-5-fluorophenyl]propanoic acid|CC(C(=O)O)c1cc(F)cc(-c2ccc(Cl)cc2)c1|19|278.71|4.334200000000003|37.3|1|1|0.1333333333333333|3|2|2|19|2|0.9069598267880528|0.3447222919617516|2.3454318961006813|-0.6894252136626998|1|0|False|1|1
53387|2-[3-(4-chlorophenyl)-5-fluorophenyl]acetic acid|O=C(O)Cc1cc(F)cc(-c2ccc(Cl)cc2)c1|18|264.683|3.773200000000002|37.3|1|1|0.0714285714285714|3|2|2|18|0|0.9161336305064915|0.3390715019700427|1.7424369644534536|-0.959594491248611|1|0|False|1|1
53388|9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole;dihydrochloride|CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1|24|321.46800000000013|3.866800000000003|20.2|3|1|0.4285714285714285|4|4|3|24|4|0.78708011792911|0.5321797559947816|2.93250025557988|-0.4761195565265292|1|0|False|1|1
53389|9-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl]carbazole|CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1|24|321.46800000000013|3.866800000000003|20.2|3|1|0.4285714285714285|4|4|3|24|4|0.78708011792911|0.5321797559947816|2.93250025557988|-0.4761195565265292|1|0|False|1|1
53390|N'-(4-methoxyphenyl)-2-phenylethanimidamide|COc1ccc(N=C(N)Cc2ccccc2)cc1|18|240.30600000000004|2.926600000000001|47.61|2|1|0.1333333333333333|4|2|2|18|0|0.6594596212778925|0.4425588184783944|1.878458917116177|-0.7669515263402445|1|0|False|1|1
53391|2,4-diisothiocyanato-1-methoxybenzene|COc1ccc(N=C=S)cc1N=C=S|14|222.294|3.163800000000001|33.95|5|0|0.1111111111111111|3|1|1|14|0|0.5815886448933147|0.3314740951084958|3.2090131300708364|-0.6569908627899|1|0|False|1|1
53395|N-[4,7-dimethoxy-6-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-5-yl]acetamide;hydroiodide|COc1c(NC(C)=O)c(OCCNC(C)C)c(OC)c2occc12|24|336.38800000000003|2.785200000000001|81.96000000000001|6|2|0.4705882352941176|8|2|2|24|0|0.7215091361132709|0.7350070273248976|2.7660516851089003|0.1671747631247083|1|0|False|1|1
53396|N-[4,7-dimethoxy-6-[2-(propan-2-ylamino)ethoxy]-1-benzofuran-5-yl]acetamide|COc1c(NC(C)=O)c(OCCNC(C)C)c(OC)c2occc12|24|336.38800000000003|2.785200000000001|81.96000000000001|6|2|0.4705882352941176|8|2|2|24|0|0.7215091361132709|0.7350070273248976|2.7660516851089003|0.1671747631247083|1|0|False|1|1
53397|N-[6-[2-(cyclohexylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]acetamide;hydrate;hydrochloride|COc1c(NC(C)=O)c(OCCNC2CCCCC2)c(OC)c2occc12|27|376.4530000000001|3.709500000000002|81.96000000000001|6|2|0.55|8|3|2|27|0|0.6837056477563356|0.7663833054860869|2.734949738061797|0.2215096742023001|1|0|False|1|1
53398|N-[6-[2-(cyclohexylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]acetamide|COc1c(NC(C)=O)c(OCCNC2CCCCC2)c(OC)c2occc12|27|376.4530000000001|3.709500000000002|81.96000000000001|6|2|0.55|8|3|2|27|0|0.6837056477563356|0.7663833054860869|2.734949738061797|0.2215096742023001|1|0|False|1|1
53399|N-[4,7-dimethoxy-6-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]acetamide;hydrochloride|COc1c(NC(C)=O)c(OCCN2CCOCC2)c(OC)c2occc12|26|364.398|2.1194|82.4|7|1|0.5|7|3|2|26|0|0.8056635700420237|0.6789279200644274|2.70916025869443|-0.375805223059273|1|0|False|1|1
53400|N-[4,7-dimethoxy-6-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]acetamide|COc1c(NC(C)=O)c(OCCN2CCOCC2)c(OC)c2occc12|26|364.398|2.1194|82.4|7|1|0.5|7|3|2|26|0|0.8056635700420237|0.6789279200644274|2.70916025869443|-0.375805223059273|1|0|False|1|1
53402|N-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]formamide|COc1c(NC=O)c(OCCN2CCCCC2)c(OC)c2occc12|25|348.399|2.883000000000001|73.17|6|1|0.5|8|3|2|25|0|0.7396878985424805|0.7350514475220542|2.808524313099719|0.052304918730872|1|0|False|1|1
53403|N-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-2,2,2-trifluoroacetamide;hydrochloride|COc1c(NC(=O)C(F)(F)F)c(OCCN2CCCCC2)c(OC)c2occc12|29|416.3960000000002|3.815500000000003|73.17|6|1|0.5263157894736842|7|3|2|29|0|0.7400382580012106|0.8054871799143773|2.8164751779314834|-0.345032374985386|1|0|False|1|1
53404|N-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-2,2,2-trifluoroacetamide|COc1c(NC(=O)C(F)(F)F)c(OCCN2CCCCC2)c(OC)c2occc12|29|416.3960000000002|3.815500000000003|73.17|6|1|0.5263157894736842|7|3|2|29|0|0.7400382580012106|0.8054871799143773|2.8164751779314834|-0.345032374985386|1|0|False|1|1
53405|N-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-2-methylpropanamide;chloride|COc1c(NC(=O)C(C)C)c(OCC[NH+]2CCCCC2)c(OC)c2occc12|28|391.48800000000017|2.4921000000000006|74.37|5|2|0.5714285714285714|8|3|2|28|0|0.7232669157284807|0.8230332883253915|3.8167347111670447|0.2017042915271893|1|0|False|1|1
53406|N-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-2-methylpropanamide|COc1c(NC(=O)C(C)C)c(OCCN2CCCCC2)c(OC)c2occc12|28|390.4800000000001|3.909200000000003|73.17|6|1|0.5714285714285714|8|3|2|28|0|0.7367326816985846|0.7657721763711817|2.6763093947113497|-0.2544363447571678|1|0|False|1|1
53407|N-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]benzamide;chloride|COc1c(NC(=O)c2ccccc2)c(OCC[NH+]2CCCCC2)c(OC)c2occc12|31|425.50500000000034|3.149900000000001|74.37|5|2|0.375|8|4|3|31|0|0.5800576020968516|0.9297755874108736|3.5113313959100907|0.0618614798036064|1|0|False|1|1
53408|N-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]benzamide|COc1c(NC(=O)c2ccccc2)c(OCCN2CCCCC2)c(OC)c2occc12|31|424.4970000000004|4.567000000000004|73.17|6|1|0.375|8|4|3|31|0|0.5712150581912839|0.8611480328196007|2.510291395910091|-0.3501365142596839|1|1|False|1|1
53416|N-[4,7-dimethoxy-6-[2-(methylamino)ethoxy]-1-benzofuran-5-yl]acetamide;hydroiodide|CNCCOc1c(NC(C)=O)c(OC)c2ccoc2c1OC|22|308.33400000000006|2.0066|81.96000000000001|6|2|0.4|7|2|2|22|0|0.7614725434732629|0.7317647565587921|2.782700406367086|0.520298223013859|1|0|False|1|1
53417|N-[4,7-dimethoxy-6-[2-(methylamino)ethoxy]-1-benzofuran-5-yl]acetamide|CNCCOc1c(NC(C)=O)c(OC)c2ccoc2c1OC|22|308.33400000000006|2.0066|81.96000000000001|6|2|0.4|7|2|2|22|0|0.7614725434732629|0.7317647565587921|2.782700406367086|0.520298223013859|1|0|False|1|1
53418|N-[6-[2-(ethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]acetamide;oxalic acid|CCNCCOc1c(NC(C)=O)c(OC)c2ccoc2c1OC|23|322.3610000000001|2.3967|81.96000000000001|6|2|0.4375|8|2|2|23|0|0.7263499523519552|0.7217655796001196|2.754898426819988|0.2649027110170827|1|0|False|1|1
53419|N-[6-[2-(ethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]acetamide|CCNCCOc1c(NC(C)=O)c(OC)c2ccoc2c1OC|23|322.3610000000001|2.3967|81.96000000000001|6|2|0.4375|8|2|2|23|0|0.7263499523519552|0.7217655796001196|2.754898426819988|0.2649027110170827|1|0|False|1|1
53420|N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide|CC(=O)Nc1nc(-c2ccco2)cs1|14|208.242|2.3615000000000004|55.13|4|1|0.1111111111111111|2|2|2|14|0|0.8237710081794164|0.5511106859103952|2.0979902010767546|-2.6806109032991863|1|0|False|1|1
53421|2-[4-(diethoxyphosphorylmethyl)phenyl]-1,3-benzothiazole|CCOP(=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)OCC|24|361.4030000000001|5.7294000000000045|48.42|5|0|0.2777777777777778|7|3|3|24|0|0.504338472849158|0.7099915869392809|2.3119792922843327|-1.3309881843208669|0|0|False|1|1
53423|7-bromo-2-nitrobenzo[e][1]benzofuran|O=[N+]([O-])c1cc2c(ccc3cc(Br)ccc32)o1|17|292.088|4.256700000000001|56.28|3|0|0.0|1|3|3|17|0|0.4971813300164919|0.4522360392072481|2.3812675433790176|-0.7492966739216058|1|0|False|1|1
53424|7-methoxy-2-nitrobenzo[e][1]benzofuran|COc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1|18|243.218|3.5028000000000024|65.51|4|0|0.0769230769230769|2|3|3|18|0|0.5099675074346546|0.5484972355950523|2.2491394078923665|-0.5054276001376722|1|0|False|1|1
53425|8-methoxy-2-nitrobenzo[e][1]benzofuran|COc1ccc2ccc3oc([N+](=O)[O-])cc3c2c1|18|243.218|3.502800000000001|65.51|4|0|0.0769230769230769|2|3|3|18|0|0.5099675074346546|0.5484972355950523|2.248205471240784|-0.5099023914248942|1|0|False|1|1
53426|5-methoxy-2-nitrobenzo[e][1]benzofuran|COc1cc2oc([N+](=O)[O-])cc2c2ccccc12|18|243.218|3.502800000000001|65.51|4|0|0.0769230769230769|2|3|3|18|0|0.5099675074346546|0.5484972355950523|2.2478362404715533|-0.3585729463929611|1|0|False|1|1
53427|5-chloro-2-nitrobenzo[g][1]benzofuran|O=[N+]([O-])c1cc2cc(Cl)c3ccccc3c2o1|17|247.637|4.1476000000000015|56.28|3|0|0.0|1|3|3|17|0|0.4794270472925488|0.4311147132598081|2.456051197225172|-0.6394859171538411|1|0|False|1|1
53428|5-methoxy-2-nitrobenzo[g][1]benzofuran|COc1cc2cc([N+](=O)[O-])oc2c2ccccc12|18|243.218|3.502800000000001|65.51|4|0|0.0769230769230769|2|3|3|18|0|0.5099675074346546|0.5484972355950523|2.3543511725982498|-0.1425723830345444|1|0|False|1|1
53429|8-methoxy-2-nitrobenzo[f][1]benzofuran|COc1cccc2cc3cc([N+](=O)[O-])oc3cc12|18|243.218|3.502800000000001|65.51|4|0|0.0769230769230769|2|3|3|18|0|0.5099675074346546|0.5484972355950523|2.4314552449964406|-0.2346172816782833|1|0|False|1|1
53430|9-bromo-2-nitrobenzo[f][1]benzofuran|O=[N+]([O-])c1cc2cc3ccccc3c(Br)c2o1|17|292.088|4.256700000000001|56.28|3|0|0.0|1|3|3|17|0|0.4971813300164919|0.4522360392072481|2.554182927994402|-0.5627013587058413|1|0|False|1|1
53431|4,4,4-trichloro-3-hydroxy-2,2-dimethyl-1-phenylbutan-1-one|CC(C)(C(=O)c1ccccc1)C(O)C(Cl)(Cl)Cl|17|295.593|3.626600000000003|37.3|2|1|0.4166666666666667|3|1|1|17|2|0.6828192106273253|0.2971065366228383|3.062388533878795|-0.0988301230235176|1|0|False|1|1
53432|2,3-dimethyl-4-phenyl-4,5-dihydro-1,3-benzodiazepine|CC1=Nc2ccccc2CC(c2ccccc2)N1C|19|250.345|3.965700000000002|15.6|2|0|0.2352941176470588|1|3|2|19|2|0.7475180817902749|0.2376986932017735|2.7903422242340845|-0.145253966798521|1|0|False|1|1
53433|N-[2-(hydroxyamino)-2-oxoethyl]-3-phenylpropanamide|O=C(CNC(=O)CCc1ccccc1)NO|16|222.24400000000009|0.2408|78.43|3|3|0.2727272727272727|5|1|1|16|0|0.4930262622014613|0.3646033411010802|1.7350007830406415|-0.5857586059438937|1|0|False|1|1
53434|(15S,17R,18R,19S)-16-oxapentacyclo[12.5.0.02,7.08,13.015,17]nonadeca-1(14),2,4,6,8,10,12-heptaene-18,19-diol|OC1c2c(c3ccccc3c3ccccc23)C2OC2C1O|21|278.307|2.840800000000003|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.549645971959217|1.2701220459830522|1|0|False|1|1
53439|2-(1-methylpyrrolidin-2-yl)-1-phenylethanone|CN1CCCC1CC(=O)c1ccccc1|15|203.28500000000005|2.3536|20.31|2|0|0.4615384615384615|3|2|1|15|2|0.7027783100835429|0.1944161013997343|2.31840828274653|-0.0191327215935266|1|0|False|1|1
53440|2-(1-methylpyrrolidin-2-yl)-1-thiophen-2-ylethanone|CN1CCCC1CC(=O)c1cccs1|14|209.314|2.4151000000000007|20.31|3|0|0.5454545454545454|3|2|1|14|2|0.7125068965022894|0.2398819213183929|2.75563057968842|-0.9621856320437784|1|0|False|1|1
53441|5-[(2-chlorophenyl)methylidene]-3-phenylimidazolidine-2,4-dione|O=C1NC(=Cc2ccccc2Cl)C(=O)N1c1ccccc1|21|298.729|3.4373000000000014|49.41|2|1|0.0|2|3|2|21|0|0.6818539681170543|0.4190595640754561|1.9969474665860147|-1.3982467418482525|1|0|False|1|1
53445|5-[(3-chlorophenyl)methylidene]-3-phenylimidazolidine-2,4-dione|O=C1NC(=Cc2cccc(Cl)c2)C(=O)N1c1ccccc1|21|298.729|3.4373000000000014|49.41|2|1|0.0|2|3|2|21|0|0.6818539681170543|0.4190595640754561|1.998274389662939|-1.3857976608682814|1|0|False|1|1
53449|5-[(4-chlorophenyl)methylidene]-3-phenylimidazolidine-2,4-dione|O=C1NC(=Cc2ccc(Cl)cc2)C(=O)N1c1ccccc1|21|298.729|3.4373000000000014|49.41|2|1|0.0|2|3|2|21|0|0.6818539681170543|0.4190595640754561|1.9355513127398627|-1.2472292182189189|1|0|False|1|1
53453|4-nitro-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide|COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)c1ccc([N+](=O)[O-])cc1)CC2|37|506.5110000000003|4.073700000000003|126.23000000000002|8|1|0.2592592592592592|7|4|3|37|2|0.3753748804267465|0.6473673213796759|3.015077909489765|0.0529187993613108|0|1|False|1|1
53454|2-(4-methoxyphenyl)-4-propan-2-yl-1H-benzo[e]benzimidazole|COc1ccc(-c2nc3c(C(C)C)cc4ccccc4c3[nH]2)cc1|24|316.40400000000005|5.515100000000004|37.91|2|1|0.1904761904761904|3|4|4|24|0|0.5405357635762021|0.4207773866794261|2.1775672521505527|-0.4225196309324291|0|0|False|1|1
53458|N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]pyrimidin-2-amine|c1cnc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1|23|312.3730000000001|2.2818000000000005|59.510000000000005|6|1|0.4117647058823529|4|4|2|23|0|0.9344913478237228|0.6894416345764068|2.175079572304938|-1.3085024515354136|1|0|False|1|1
53459|N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-methylpyrimidin-2-amine|CN(c1ncccn1)C1CCN(Cc2ccc3c(c2)OCO3)CC1|24|326.4000000000001|2.3061|50.72000000000001|6|0|0.4444444444444444|4|4|2|24|0|0.8592572056507519|0.5665272780127111|2.355023053177451|-1.2284372971532216|1|0|False|1|1
53460|N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-pyrimidin-2-ylpiperidin-4-amine|CN(Cc1ccc2c(c1)OCO2)C1CCNC(c2ncccn2)C1|24|326.4|2.1304|59.510000000000005|6|1|0.4444444444444444|4|4|2|24|4|0.9287317711565776|0.6979816810080324|3.4364409984989326|-0.5393507446134292|1|0|False|1|1
53461|1-[2-(2H-tetrazol-5-yl)ethyl]naphthalen-2-ol|Oc1ccc2ccccc2c1CCc1nn[nH]n1|18|240.266|1.8436999999999992|74.69|4|2|0.1538461538461538|3|3|3|18|0|0.7321797383428553|0.7084912552959043|2.324521957196559|-0.4928738514188555|1|0|False|1|1
53466|2-[3-(3-methoxyphenyl)-1,2,4-triazol-1-yl]benzaldehyde|COc1cccc(-c2ncn(-c3ccccc3C=O)n2)c1|21|279.29900000000004|2.7554000000000007|57.010000000000005|5|0|0.0625|4|3|3|21|0|0.6889975661993002|0.6540775456472525|2.2115566090828622|-1.0422586180873712|1|0|False|1|1
53467|N-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide|CNC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1|19|274.242|2.1078|41.57000000000001|2|1|0.4166666666666667|2|2|1|19|0|0.8970483200747127|0.2731626714359467|2.251219079271124|-1.324723995940042|1|0|False|1|1
53468|2,4,6-triiodo-3-(propanoylamino)benzoic acid|CCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I|17|570.8900000000001|3.5471000000000013|66.4|2|2|0.2|3|1|1|17|0|0.5466898431823016|0.3806309872058733|2.791195253169228|-0.3971351365374763|0|0|False|1|1
53469|2,3,4,5-tetrachloro-6-[(2,3-dichlorophenyl)carbamoyl]benzoic acid|O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1Cl|24|447.91600000000017|6.5575|66.39999999999999|2|2|0.0|3|2|2|24|0|0.413399652473109|0.5443843368980175|2.342531705088918|-0.91302274258865|0|0|False|1|1
53470|N-[4-(4-fluorophenyl)phenyl]-N-hydroxyacetamide|CC(=O)N(O)c1ccc(-c2ccc(F)cc2)cc1|18|245.253|3.2348000000000017|40.540000000000006|2|1|0.0714285714285714|2|2|2|18|0|0.651441862264132|0.3756940314805576|1.952845887530376|-0.6581602044682112|1|0|False|1|1
53471|5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one|CC(=O)CC1(O)C(=O)Nc2ccc(Br)cc21|16|284.109|1.5678999999999996|66.39999999999999|3|2|0.2727272727272727|2|2|1|16|2|0.865891191914696|0.3760216739228073|2.9585438539599984|0.2008818421192437|1|0|False|1|1
53474|4-chloro-N-isoquinolin-2-ium-2-ylbenzamide;chloride|O=C(N[n+]1ccc2ccccc2c1)c1ccc(Cl)cc1|20|283.738|3.164600000000002|32.980000000000004|1|1|0.0|2|3|3|20|0|0.7201606627988136|0.3406046456796869|2.341337015550588|-0.6526001934328749|1|0|False|1|1
53475|4-chloro-N-isoquinolin-2-ium-2-ylbenzamide|O=C(N[n+]1ccc2ccccc2c1)c1ccc(Cl)cc1|20|283.738|3.164600000000002|32.980000000000004|1|1|0.0|2|3|3|20|0|0.7201606627988136|0.3406046456796869|2.341337015550588|-0.6526001934328749|1|0|False|1|1
53476|2,6-dichloro-4-hydroxy-3,5-dimethoxybenzaldehyde|COc1c(O)c(OC)c(Cl)c(C=O)c1Cl|15|251.065|2.5287000000000006|55.76|4|1|0.2222222222222222|3|1|1|15|0|0.8383503233980807|0.4423324814985467|2.931871580342378|0.7257053272192934|1|0|False|1|1
53477|[2-[[2-[2-(2-chloro-4-nitrobenzoyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]azanium;bromide|[NH3+]CC(=O)NCC(=O)Nc1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1Cl|27|391.79100000000005|0.7758000000000007|146.05|5|3|0.1176470588235294|7|2|2|27|0|0.362263962272925|0.6495050610710853|2.5520910346030945|-1.6389118213415927|1|0|False|1|1
53478|2-amino-N-[2-[2-(2-chloro-4-nitrobenzoyl)anilino]-2-oxoethyl]acetamide|NCC(=O)NCC(=O)Nc1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1Cl|27|390.7830000000001|1.4926|144.43|6|3|0.1176470588235294|7|2|2|27|0|0.370802728070259|0.6190795007598022|2.1464380200500788|-1.667283076943056|1|0|False|1|1
53479|2-chloro-4-hydroxy-3,5-dimethoxybenzaldehyde|COc1cc(C=O)c(Cl)c(OC)c1O|14|216.62|1.8753000000000009|55.760000000000005|4|1|0.2222222222222222|3|1|1|14|0|0.7841851823324537|0.4229338715447882|2.531698049309602|0.941267518806393|1|0|False|1|1
53480|3-(4-bromophenyl)prop-2-enenitrile|N#CC=Cc1ccc(Br)cc1|11|208.058|2.9858800000000016|23.79|1|0|0.0|1|1|1|11|0|0.6504539480880132|0.1462420045918472|2.2052320980838296|-0.1795106794909182|1|0|False|1|1
53483|[3-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxy-2-hydroxypropyl]-propan-2-ylazanium;chloride|CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)C[NH2+]C(C)C)cc12|25|349.45100000000014|1.37492|77.3|5|2|0.5263157894736842|8|2|2|25|2|0.705966417756116|0.7807913963976002|3.506389148724959|-0.6864234510765467|1|0|False|1|1
53485|benzyl-[3-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxy-2-hydroxypropyl]azanium;chloride|CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)C[NH2+]Cc3ccccc3)cc12|29|397.4950000000002|2.16672|77.3|5|2|0.3478260869565217|9|3|3|29|2|0.5427209650595383|0.8047601508907871|3.389572120020321|-0.6571699648953847|1|0|False|1|1
53487|benzyl-[3-(3-ethoxycarbonyl-2-methyl-1-phenylindol-5-yl)oxy-2-hydroxypropyl]azanium;chloride|CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OCC(O)C[NH2+]Cc3ccccc3)cc12|34|459.56600000000026|3.618920000000001|77.3|5|2|0.25|10|4|4|34|2|0.3552985433306819|0.6649648252632886|3.307572703373773|-0.7353805527159931|1|0|False|1|1
53489|[3-(3-ethoxycarbonyl-2-methyl-1-phenylindol-5-yl)oxy-2-hydroxypropyl]-propan-2-ylazanium;chloride|CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OCC(O)C[NH2+]C(C)C)cc12|30|411.5220000000002|2.8271200000000007|77.3|5|2|0.375|9|3|3|30|2|0.5310322129553001|0.8183436125424663|3.334829850910296|-0.8136689670218087|1|0|False|1|1
53491|[3-(3-ethoxycarbonyl-2-methylbenzo[g][1]benzofuran-6-yl)oxy-2-hydroxypropyl]-propan-2-ylazanium;chloride|CCOC(=O)c1c(C)oc2c1ccc1c(OCC(O)C[NH2+]C(C)C)cccc12|28|386.4680000000001|2.7826200000000005|85.51|5|2|0.4090909090909091|8|3|3|28|2|0.5816496347417275|0.9003858718182027|3.5305064735701874|-0.2233721083299775|1|0|False|1|1
53493|benzyl-[3-(3-ethoxycarbonyl-2-methylbenzo[g][1]benzofuran-6-yl)oxy-2-hydroxypropyl]azanium;chloride|CCOC(=O)c1c(C)oc2c1ccc1c(OCC(O)C[NH2+]Cc3ccccc3)cccc12|32|434.51200000000017|3.5744200000000017|85.51|5|2|0.2692307692307692|9|4|4|32|2|0.3935080963377087|0.7344021813465318|3.452417488900579|-0.2387257078419334|1|0|False|1|1
53495|2-(4-methoxyphenyl)-1-phenyl-6,7-dihydro-5H-indol-4-one|COc1ccc(-c2cc3c(n2-c2ccccc2)CCCC3=O)cc1|24|317.3880000000001|4.671900000000004|31.23|3|0|0.1904761904761904|3|4|3|24|0|0.7025813326190369|0.4657846562595922|2.0538413754185907|-0.8413995297829125|1|0|True|1|1
53496|2-(4-methoxyphenyl)-1-propan-2-yl-6,7-dihydro-5H-indol-4-one|COc1ccc(-c2cc3c(n2C(C)C)CCCC3=O)cc1|21|283.371|4.263600000000003|31.23|3|0|0.3888888888888889|3|3|2|21|0|0.8422777604572782|0.4085035711994754|2.345309070236602|-0.6487249552200665|1|0|False|1|1
53497|4-(oxiran-2-ylmethoxy)-1,2-diphenylindole|c1ccc(-c2cc3c(OCC4CO4)cccc3n2-c2ccccc2)cc1|26|341.41|5.075100000000004|26.69|3|0|0.1304347826086956|5|5|4|26|2|0.4735738053226092|0.440184491371151|2.489863429513889|-0.4772536356868537|0|0|False|1|1
53498|2-(4-methoxyphenyl)-4-(oxiran-2-ylmethoxy)-1-phenylindole|COc1ccc(-c2cc3c(OCC4CO4)cccc3n2-c2ccccc2)cc1|28|371.436|5.083700000000004|35.92|4|0|0.1666666666666666|6|5|4|28|2|0.4433387917438485|0.5690555649566482|2.548694668114853|-0.481989122860714|0|0|False|1|1
53499|2-(3,4-dimethoxyphenyl)ethyl-[3-(2-ethoxycarbonyl-1,3-dimethylindol-4-yl)oxy-2-hydroxypropyl]azanium;chloride|CCOC(=O)c1c(C)c2c(OCC(O)C[NH2+]CCc3ccc(OC)c(OC)c3)cccc2n1C|34|471.5740000000002|2.22642|95.76000000000002|7|2|0.4230769230769231|12|3|3|34|2|0.3107313115161346|0.5851289483954951|3.59651849532618|-0.2751598528914344|1|0|False|1|1
53501|[3-[(3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride|CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(O)C[NH2+]C(C)C)cc12|29|398.4790000000002|2.9880000000000004|85.51|5|2|0.3478260869565217|9|3|3|29|2|0.5414287725226208|0.8087976675230486|3.324422589063473|-0.1918521191094369|1|0|False|1|1
53503|2-amino-3-(4-boronophenyl)propanoic acid|NC(Cc1ccc(B(O)O)cc1)C(=O)O|15|209.01|-1.6792|103.78000000000002|4|4|0.2222222222222222|4|1|1|15|2|0.4432067089985383|0.2954281530284806|2.7859319589540448|0.4758558243108599|1|0|False|1|1
53504|(2R)-1-[(2R)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid|CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O|25|348.39900000000017|1.1261000000000003|106.94|4|3|0.5|8|2|1|25|6|0.6499831585979154|0.4608878158166877|2.98437644156051|-0.143041679918908|1|0|False|1|1
53505|4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline|COc1cc2c(cc1OC)C(C)N(CCc1ccc(N)cc1)CC2|24|326.4400000000001|3.4478000000000018|47.72|4|1|0.4|5|3|2|24|2|0.8551037621253105|0.7105745757415665|2.58928610115372|-0.0138174496217499|1|0|True|1|1
53506|7-chloro-2-(dimethylamino)-5-phenyl-3H-1,4-benzodiazepin-3-ol|CN(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O|22|313.788|3.1010000000000013|48.19|4|1|0.1764705882352941|1|3|2|22|2|0.8791564803325157|0.5598092420744605|3.094279777982045|-0.4621235404464955|1|0|False|1|1
53507|1-[[bis(2-methylpropyl)amino]methyl]-3-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one|CC(C)CN(CC(C)C)CN1CCN(c2ncc([N+](=O)[O-])s2)C1=O|24|355.46400000000006|2.8648000000000016|82.82|6|0|0.7333333333333333|8|2|1|24|0|0.5288012499218715|0.4386570495559277|3.11873552588351|-1.7172150677125122|1|0|False|1|1
53511|(2R)-1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol|CNCC(O)CC12CCC(c3ccccc31)c1ccccc12|22|293.41|3.1822000000000017|32.26|2|2|0.4|4|5|2|22|2|0.9072061089263284|0.4307568795192475|3.9050392711794935|0.904743022141232|1|0|False|1|1
53515|N-[4-(3-chlorophenoxy)phenyl]hydroxylamine|ONc1ccc(Oc2cccc(Cl)c2)cc1|16|235.67|3.9334000000000016|41.49|3|2|0.0|3|2|2|16|0|0.79229884295935|0.5029681274208359|1.803088943575755|-0.7385192339005686|1|0|False|1|1
53516|7-fluoro-3-methoxysulfanyl-1-methylquinolin-4-one|COSc1cn(C)c2cc(F)ccc2c1=O|16|239.271|2.3311|31.23|4|0|0.1818181818181818|2|2|2|16|0|0.7536222956969093|0.4137641248023485|2.7879586152084723|-0.8150312750247249|1|0|False|1|1
53521|5-[(3-bromophenyl)methyl]-3-methylimidazolidine-2,4-dione|CN1C(=O)NC(Cc2cccc(Br)c2)C1=O|16|283.125|1.5418|49.41|2|1|0.2727272727272727|2|2|1|16|2|0.8369812618666803|0.2852505457402353|2.7139421057082505|-0.2952450873732124|1|0|False|1|1
53524|1,3,8-trichlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1ccc(Cl)cc12|16|271.53000000000003|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520263|0.2057270822536333|2.171693090732948|-0.4642058113955562|0|0|False|1|1
53525|2-[2-(diethylamino)ethoxy]-N-(2,6-dimethylphenyl)-2-phenylacetamide|CCN(CC)CCOC(C(=O)Nc1c(C)cccc1C)c1ccccc1|26|354.4940000000001|4.341640000000004|41.57|3|1|0.4090909090909091|9|2|2|26|2|0.7281351026332006|0.5260908749498513|2.580128134671744|-1.193818200804146|1|0|False|1|1
53528|N-[2-[2-[2-(diethylamino)ethylamino]phenyl]phenyl]-2-(4-nitrophenyl)acetamide|CCN(CC)CCNc1ccccc1-c1ccccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1|33|446.5510000000003|5.196700000000004|87.50999999999999|5|2|0.2692307692307692|11|3|3|33|0|0.3123484167809078|0.720679205471023|2.2325690323048306|-1.4130580358128126|0|0|False|1|1
53529|2-[6-(4-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid|O=C(O)Cn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21|23|331.71100000000007|2.563500000000001|89.50999999999999|5|1|0.0625|4|3|3|23|0|0.7420076676602548|0.842850423506471|2.0881931383584487|-1.189963186615535|1|0|False|1|1
53530|2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid|O=C(O)Cn1c(=O)oc2cc(C(=O)c3ccccc3Cl)ccc21|23|331.71100000000007|2.563500000000001|89.50999999999999|5|1|0.0625|4|3|3|23|0|0.7420076676602548|0.842850423506471|2.1247166960507577|-1.3934340756299262|1|0|False|1|1
53531|3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid|O=C(O)CCn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21|23|311.29300000000006|2.3002|89.50999999999999|5|1|0.1176470588235294|5|3|3|23|0|0.7302238286628153|0.8436659548089228|2.045191843979751|-0.9541112574669696|1|0|False|1|1
53532|3-[6-(4-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid|O=C(O)CCn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21|24|345.73800000000006|2.9536000000000016|89.50999999999999|5|1|0.1176470588235294|5|3|3|24|0|0.717930762543951|0.8788427832019298|2.1040268338407646|-1.1234077799942628|1|0|False|1|1
53533|3-[6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid|COc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3CCC(=O)O)cc1|25|341.3190000000001|2.3088|98.74|6|1|0.1666666666666666|6|3|3|25|0|0.6908739775316746|0.8079662974013773|2.0890195878249944|-0.8662140107702441|1|0|False|1|1
53534|3-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid|O=C(O)CCn1c(=O)oc2cc(C(=O)c3ccccc3Cl)ccc21|24|345.7380000000001|2.9536000000000016|89.50999999999999|5|1|0.1176470588235294|5|3|3|24|0|0.717930762543951|0.8788427832019298|2.13891500835282|-1.3184007152997206|1|0|False|1|1
53535|3-[2-oxo-6-(thiophene-2-carbonyl)-1,3-benzoxazol-3-yl]propanoic acid|O=C(O)CCn1c(=O)oc2cc(C(=O)c3cccs3)ccc21|22|317.32200000000006|2.361700000000001|89.50999999999999|6|1|0.1333333333333333|5|3|3|22|0|0.7296374878979439|0.7943812762585862|2.313482662397675|-1.5530484690295594|1|0|False|1|1
53536|2-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid|CC(C(=O)O)n1c(=O)oc2cc(C(=O)c3ccccc3)ccc21|23|311.293|2.4711000000000007|89.50999999999999|5|1|0.1176470588235294|4|3|3|23|2|0.7475689332341372|0.8249706239822377|2.5939286612008843|-0.8360811316128519|1|0|False|1|1
53537|2-[6-(4-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid|CC(C(=O)O)n1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21|24|345.738|3.124500000000001|89.50999999999999|5|1|0.1176470588235294|4|3|3|24|2|0.7336240540770641|0.8586339157998428|2.649216993790496|-1.0102955760507335|1|0|False|1|1
53538|2-[6-(4-methoxybenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid|COc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3C(C)C(=O)O)cc1|25|341.3190000000001|2.4797|98.74|6|1|0.1666666666666666|5|3|3|25|2|0.7159107418348124|0.8028755704217485|2.6279850763267696|-0.7596365883860637|1|0|False|1|1
53539|2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid|CC(C(=O)O)n1c(=O)oc2cc(C(=O)c3ccccc3Cl)ccc21|24|345.738|3.124500000000001|89.50999999999999|5|1|0.1176470588235294|4|3|3|24|2|0.7336240540770641|0.8586339157998428|2.684633777007278|-1.2052885113561915|1|0|False|1|1
53540|2-[2-oxo-6-(thiophene-2-carbonyl)-1,3-benzoxazol-3-yl]propanoic acid|CC(C(=O)O)n1c(=O)oc2cc(C(=O)c3cccs3)ccc21|22|317.322|2.5326000000000013|89.50999999999999|6|1|0.1333333333333333|4|3|3|22|2|0.7468458137457192|0.776710362012756|2.873577247778247|-1.4296533374548|1|0|False|1|1
53542|N-hydroxy-N-methylnaphthalene-2-carboxamide|CN(O)C(=O)c1ccc2ccccc2c1|15|201.225|2.301|40.54|2|1|0.0833333333333333|1|2|2|15|0|0.5677505140707269|0.3314251856872413|1.8350188330896329|-0.55489324188822|1|0|False|1|1
53555|3-[3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid|Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O|21|283.331|2.66922|60.05|4|1|0.25|5|3|3|21|0|0.782802458907646|0.7817422509981519|2.3209313127398605|-1.2619301080707903|1|0|True|1|1
53557|N-[2-(hydroxyamino)-2-oxoethyl]-2-(4-methoxyphenyl)acetamide|COc1ccc(CC(=O)NCC(=O)NO)cc1|17|238.243|-0.1406999999999993|87.66|4|3|0.2727272727272727|5|1|1|17|0|0.4918712093821984|0.4239868069545099|1.7869176456703428|-0.7316341460273942|1|0|False|1|1
53558|2-[(2-chloropyridine-3-carbonyl)amino]acetic acid|O=C(O)CNC(=O)c1cccnc1Cl|14|214.608|0.5493999999999994|79.29|3|2|0.125|3|1|1|14|0|0.7205395239456099|0.372206599180537|1.8795206666637967|-1.500665354925286|1|0|False|1|1
53559|3-[(2-chloropyridine-3-carbonyl)amino]propanoic acid|O=C(O)CCNC(=O)c1cccnc1Cl|15|228.635|0.9394999999999998|79.29|3|2|0.2222222222222222|4|1|1|15|0|0.7520529157253241|0.4016473776980723|1.849816045633185|-1.490643159546667|1|0|False|1|1
53560|2-[(2-chloropyridine-3-carbonyl)amino]-3-phenylpropanoic acid|O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1Cl|21|304.73300000000006|2.1607000000000003|79.29|3|2|0.1333333333333333|5|2|2|21|2|0.8296865423671685|0.6454902248083011|2.2086468217296247|-0.905317381900138|1|0|False|1|1
53561|2-[(2-phenylmethoxypyridine-3-carbonyl)amino]acetic acid|O=C(O)CNC(=O)c1cccnc1OCc1ccccc1|21|286.287|1.4749999999999994|88.52000000000001|4|2|0.1333333333333333|6|2|2|21|0|0.8392393243668297|0.7274762940608559|1.8194213127398624|-1.169230048777381|1|0|False|1|1
53563|2-(3-benzoylphenoxy)acetic acid|O=C(O)COc1cccc(C(=O)c2ccccc2)c1|19|256.257|2.381|63.6|3|1|0.0666666666666666|5|2|2|19|0|0.834094876017187|0.5982695488031022|1.5695694563450306|-0.6669186677789105|1|0|False|1|1
53564|2-[2-methyl-3-(4-methylbenzoyl)phenoxy]acetic acid|Cc1ccc(C(=O)c2cccc(OCC(=O)O)c2C)cc1|21|284.311|2.997840000000001|63.60000000000001|3|1|0.1764705882352941|5|2|2|21|0|0.857226522641516|0.620552398477071|1.785938050140393|-0.6690796168048809|1|0|False|1|1
53565|2-[3-(4-chlorobenzoyl)-2-methylphenoxy]acetic acid|Cc1c(OCC(=O)O)cccc1C(=O)c1ccc(Cl)cc1|21|304.72900000000004|3.342820000000001|63.6|3|1|0.125|5|2|2|21|0|0.8604942597541456|0.635398600732308|1.802780225206704|-0.8143476211643571|1|0|False|1|1
53567|4-[(2-phenoxypyridine-3-carbonyl)amino]butanoic acid|O=C(O)CCCNC(=O)c1cccnc1Oc1ccccc1|22|300.314|2.4685000000000006|88.52000000000001|4|2|0.1875|7|2|2|22|0|0.7667921244166673|0.7485871985931807|1.842107972571372|-1.151152873919318|1|0|False|1|1
53570|2-(2,6-dimethylanilino)-N,N-dimethylacetamide|Cc1cccc(C)c1NCC(=O)N(C)C|15|206.289|1.80354|32.34|2|1|0.4166666666666667|3|1|1|15|0|0.8175956281036981|0.2563883043515234|1.9334208111116096|-1.586329756256854|1|0|False|1|1
53580|but-2-enedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene|CC12NC(Cc3ccccc31)c1ccccc12|17|221.303|3.150500000000002|12.03|1|1|0.25|0|4|2|17|4|0.7202842359274376|0.2068268190108513|3.792547287218083|1.0958700739705944|1|0|False|1|1
53581|(2R)-6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,8-dihydro-5H-benzo[a]heptalen-10-yl)methylamino]-2-aminohexanoic acid|COc1cc2c(c(OC)c1OC)C1=CC=C(CNCCCCC(N)C(=O)O)C(=O)CC1=C(NC(C)=O)CC2|38|527.6180000000004|2.503200000000001|149.21|8|4|0.4642857142857143|12|3|1|38|2|0.3007990786206455|0.2038234604942033|3.828105850992996|0.8719391288001684|0|0|False|1|1
53593|2-[2-hydroxyethyl-[2-[(1-nitroacridin-9-yl)amino]ethyl]amino]ethanol|O=[N+]([O-])c1cccc2nc3ccccc3c(NCCN(CCO)CCO)c12|27|370.40900000000016|1.9947|111.76|7|3|0.3157894736842105|9|3|3|27|0|0.2999501908689101|0.5619565164508632|2.4899537340657947|-1.0182571128129925|1|0|True|1|1
53594|(1-butyl-4-phenylpiperidin-4-yl)-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone|CCCCN1CCC(C(=O)N2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)(c2ccccc2)CC1|43|586.7730000000003|6.223400000000007|60.47000000000001|6|0|0.4722222222222222|11|5|3|43|2|0.2658337340469685|0.531321269346902|3.1695461829106364|-0.1854818731534186|0|1|False|1|1
53596|5-(2-bromoethenyl)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C=CBr|20|349.137|-1.4862999999999988|124.78000000000002|7|4|0.4545454545454545|3|2|1|20|8|0.5272701509469332|0.2665301905684418|3.9174075962669495|1.3044475770605497|1|0|False|1|1
53598|2-(2,4-diiodophenoxy)acetic acid|O=C(O)COc1ccc(I)cc1I|13|403.941|2.3592000000000004|46.53|2|1|0.125|3|1|1|13|0|0.7879493636102316|0.3442354310498995|2.2117408489099244|-1.2095274135126692|1|0|False|1|1
53600|2-imidazol-1-yl-1-(4-nitrophenyl)ethanone|O=C(Cn1ccnc1)c1ccc([N+](=O)[O-])cc1|17|231.211|1.6741999999999997|78.03|5|0|0.0909090909090909|4|2|2|17|0|0.4552299986396691|0.5758158267972765|2.0707646587636326|-1.8321034701410008|1|0|False|1|1
53602|1-(4-aminophenyl)-2-imidazol-1-ylethanone|Nc1ccc(C(=O)Cn2ccnc2)cc1|15|201.22900000000004|1.3482|60.91|4|1|0.0909090909090909|3|2|2|15|0|0.6019141288329101|0.5929041842035392|2.0665213120060617|-1.3337507648631135|1|0|False|1|1
53603|N-[4-[2-(1H-imidazol-1-ium-1-yl)acetyl]phenyl]acetamide;chloride|CC(=O)Nc1ccc(C(=O)C[NH+]2C=CN=C2)cc1|18|244.274|0.2256999999999998|62.97|3|2|0.1538461538461538|4|2|1|18|2|0.7444907649480904|0.3956821429629559|3.920194515010821|-0.6719187724617112|1|0|False|1|1
53604|N-[4-(2-imidazol-1-ylacetyl)phenyl]acetamide|CC(=O)Nc1ccc(C(=O)Cn2ccnc2)cc1|18|243.266|1.7244|63.99|4|1|0.1538461538461538|4|2|2|18|0|0.8315112162229416|0.6625706867414564|1.9469946115122767|-1.7281721111994892|1|0|False|1|1
53605|2-(1H-imidazol-1-ium-1-yl)-1-(4-phenoxyphenyl)ethanol;chloride|OC(C[NH+]1C=CN=C1)c1ccc(Oc2ccccc2)cc1|21|281.335|1.9103|46.260000000000005|3|2|0.1176470588235294|5|3|2|21|4|0.8791812664193539|0.577244310730288|3.909703571135821|-0.0915968699492904|1|0|False|1|1
53606|2-imidazol-1-yl-1-(4-phenoxyphenyl)ethanol|OC(Cn1ccnc1)c1ccc(Oc2ccccc2)cc1|21|280.327|3.4090000000000016|47.28|4|1|0.1176470588235294|5|3|3|21|2|0.7787681020527079|0.742156993119392|2.404987138001651|-0.8688774190806237|1|0|False|1|1
53608|1-(4-tert-butylphenyl)-2-imidazol-1-ylethanone|CC(C)(C)c1ccc(C(=O)Cn2ccnc2)cc1|18|242.322|3.063500000000001|34.89|3|0|0.3333333333333333|3|2|2|18|0|0.7752385765571521|0.3996382523490092|2.045587425991915|-1.510443403680878|1|0|False|1|1
53610|1-(4-butan-2-ylphenyl)-2-imidazol-1-ylethanone|CCC(C)c1ccc(C(=O)Cn2ccnc2)cc1|18|242.322|3.2795000000000023|34.89|3|0|0.3333333333333333|5|2|2|18|2|0.7540710100654556|0.4323522741899281|2.515727546685028|-1.304279337914795|1|0|False|1|1
53611|2-(1H-imidazol-1-ium-1-yl)-1-(2-phenylphenyl)ethanone;chloride|O=C(C[NH+]1C=CN=C1)c1ccccc1-c1ccccc1|20|263.32|1.9343|33.870000000000005|2|1|0.0588235294117647|4|3|2|20|2|0.8403168961698491|0.4108387516651564|3.6560170410174457|-0.1672790090741499|1|0|False|1|1
53612|2-imidazol-1-yl-1-(2-phenylphenyl)ethanone|O=C(Cn1ccnc1)c1ccccc1-c1ccccc1|20|262.312|3.4330000000000016|34.89|3|0|0.0588235294117647|4|3|3|20|0|0.6750562427583595|0.4742886518071225|1.8990792895244244|-1.1386556813366502|1|0|False|1|1
53613|2-(1H-imidazol-1-ium-1-yl)-1-(3-phenylphenyl)ethanone;chloride|O=C(C[NH+]1C=CN=C1)c1cccc(-c2ccccc2)c1|20|263.32|1.9343|33.870000000000005|2|1|0.0588235294117647|4|3|2|20|2|0.8403168961698491|0.4108387516651564|3.6337951374972377|-0.3005500597442499|1|0|False|1|1
53614|2-imidazol-1-yl-1-(3-phenylphenyl)ethanone|O=C(Cn1ccnc1)c1cccc(-c2ccccc2)c1|20|262.312|3.4330000000000016|34.89|3|0|0.0588235294117647|4|3|3|20|0|0.6750562427583595|0.4742886518071225|1.8716310496287267|-1.2511780646082502|1|0|False|1|1
53615|2-(1H-imidazol-1-ium-1-yl)-1-(4-phenylphenyl)ethanol;chloride|OC(C[NH+]1C=CN=C1)c1ccc(-c2ccccc2)cc1|20|265.336|1.785|37.03|2|2|0.1176470588235294|4|3|2|20|4|0.8685537691191759|0.4255305199929365|3.918039879501322|-0.0010208950105049|1|0|False|1|1
53616|2-imidazol-1-yl-1-(4-phenylphenyl)ethanol|OC(Cn1ccnc1)c1ccc(-c2ccccc2)cc1|20|264.32800000000003|3.2837000000000014|38.05|3|1|0.1176470588235294|4|3|3|20|2|0.7849352718057113|0.5789857398148662|2.349210000600236|-0.8171654715984049|1|0|False|1|1
53618|2-imidazol-1-yl-1-(4-phenylphenyl)propan-1-ol|CC(C(O)c1ccc(-c2ccccc2)cc1)n1ccnc1|21|278.355|3.844700000000003|38.05|3|1|0.1666666666666666|4|3|3|21|4|0.7869678852842307|0.5893133326952655|2.838605710825851|-0.5063213708581953|1|0|False|1|1
53619|2-(1H-imidazol-1-ium-1-yl)-2-methyl-1-(4-phenylphenyl)propan-1-ol;chloride|CC(C)(C(O)c1ccc(-c2ccccc2)cc1)[NH+]1C=CN=C1|22|293.39000000000004|2.5636|37.03|2|2|0.2105263157894736|4|3|2|22|4|0.8929566434532892|0.4435055495526045|3.936981358227168|0.0185125163761409|1|0|False|1|1
53620|2-imidazol-1-yl-2-methyl-1-(4-phenylphenyl)propan-1-ol|CC(C)(C(O)c1ccc(-c2ccccc2)cc1)n1ccnc1|22|292.382|4.018800000000002|38.05|3|1|0.2105263157894736|4|3|3|22|2|0.7884312395744815|0.5986004308533525|2.807518735798423|-0.3439612214096772|1|0|False|1|1
53621|3-(1H-imidazol-1-ium-1-yl)-1-(4-phenylphenyl)propan-1-ol;chloride|OC(CC[NH+]1C=CN=C1)c1ccc(-c2ccccc2)cc1|21|279.363|2.1751000000000005|37.03|2|2|0.1666666666666666|5|3|2|21|4|0.8645657481663757|0.4455133228930287|3.922430866421181|0.066510239867519|1|0|False|1|1
53622|3-imidazol-1-yl-1-(4-phenylphenyl)propan-1-ol|OC(CCn1ccnc1)c1ccc(-c2ccccc2)cc1|21|278.355|3.6738000000000026|38.05|3|1|0.1666666666666666|5|3|3|21|2|0.7729023266389647|0.603588045830065|2.3906385027659205|-0.7306114908351476|1|0|False|1|1
53624|3-imidazol-1-yl-2-methyl-1-(4-phenylphenyl)propan-1-ol|CC(Cn1ccnc1)C(O)c1ccc(-c2ccccc2)cc1|22|292.382|3.919800000000002|38.05|3|1|0.2105263157894736|5|3|3|22|4|0.7737099077042214|0.6133019756798687|2.794958075260136|-0.5655694593839726|1|0|False|1|1
53625|2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol;hydrochloride|OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1|22|292.382|3.401900000000002|38.05|3|1|0.2105263157894736|6|3|3|22|2|0.7558843983930712|0.6172433979007379|2.4123592091712034|-0.6339218550654772|1|0|False|1|1
53626|2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol|OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1|22|292.382|3.401900000000002|38.05|3|1|0.2105263157894736|6|3|3|22|2|0.7558843983930712|0.6172433979007379|2.4123592091712034|-0.6339218550654772|1|0|False|1|1
53628|[2-(1-imidazol-1-ylethyl)-4-(2-phenylethyl)phenyl]methanol|CC(c1cc(CCc2ccccc2)ccc1CO)n1ccnc1|23|306.40900000000005|3.7699000000000016|38.05|3|1|0.25|6|3|3|23|2|0.7525769573814233|0.6275133090936229|2.7917222928024934|-0.2294827673388999|1|0|False|1|1
53634|5-methylsulfanyl-3-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)-1H-indole;chloride|CSc1ccc2[nH]cc(C3=CC[NH2+]CC3)c2c1|17|245.37099999999992|2.2403000000000004|32.4|1|2|0.2857142857142857|2|3|2|17|0|0.7814821060436593|0.2971871587097447|3.689254274148249|-0.5552000822505706|1|0|False|1|1
53635|5-methylsulfanyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole|CSc1ccc2[nH]cc(C3=CCNCC3)c2c1|17|244.363|3.266500000000001|27.82|2|2|0.2857142857142857|2|3|2|17|0|0.7935527778144759|0.346475297954913|2.742570581840557|-0.3303174619689825|1|0|False|1|1
53636|6,7-dimethoxy-1-methyl-2-propyl-3,4-dihydro-1H-isoquinoline|CCCN1CCc2cc(OC)c(OC)cc2C1C|18|249.354|3.032900000000001|21.700000000000003|3|0|0.6|4|2|1|18|2|0.8184012613445534|0.2690938732925753|2.540612343065119|0.0502207609643944|1|0|False|1|1
53637|1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one|COc1cc2c(cc1OC)C(C)N(C(=O)C(C)C)CC2|20|277.36400000000003|2.805500000000001|38.77|3|0|0.5625|3|2|1|20|2|0.8524851762178304|0.301272363095152|2.609647071439001|-0.0882163179717649|1|0|False|1|1
53638|2-hydroxyethyl-(1-nitroacridin-9-yl)azanium;chloride|O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCO)c12|21|284.295|1.4833999999999994|92.87|4|2|0.1333333333333333|4|3|3|21|0|0.4309658096959212|0.7675963860805767|3.1387428512014|-0.6121304456449428|1|0|True|1|1
53639|2-[(1-nitroacridin-9-yl)amino]ethanol|O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12|21|283.287|2.700400000000001|88.29|5|2|0.1333333333333333|4|3|3|21|0|0.4363868498250139|0.8143918327742432|2.1952220819706305|-0.7822264128243238|1|0|True|1|1
53644|6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene|CN1CCOC2c3cccc4[nH]cc(c34)CC21|17|228.295|2.0957|28.26|2|1|0.4285714285714285|0|4|2|17|4|0.7475935263389183|0.2978004805511534|3.446087088375473|0.6653117437822179|1|0|False|1|1
53645|8-hydroxy-2-phenylchromen-4-one|O=c1cc(-c2ccccc2)oc2c(O)cccc12|18|238.242|3.1656000000000013|50.44|3|1|0.0|1|3|3|18|0|0.7079980475353629|0.4946000152130942|1.9582873194830377|0.8920776475123832|1|0|False|1|1
53653|(3R,4R)-3,4-dihydrobenzo[c]acridine-3,4-diol|OC1C=Cc2c(ccc3cc4ccccc4nc23)C1O|20|263.296|2.8091000000000013|53.35000000000001|3|2|0.1176470588235294|0|4|3|20|4|0.6131464654031559|0.498763289652871|3.335954774074896|0.7950980726370298|1|0|False|1|1
53669|4-[(4-chlorophenyl)methyl]-6,6-dimethyl-1,7-dihydroimidazo[1,2-a]purin-9-one|CC1(C)CN2C(=O)c3[nH]cnc3N(Cc3ccc(Cl)cc3)C2=N1|23|329.79100000000005|2.673700000000001|64.59|4|1|0.3125|2|4|2|23|0|0.920894508016482|0.6471287007630356|3.070846755222356|-0.8377579813815784|1|0|False|1|1
53674|1-(6-methoxybenzo[f][1]benzofuran-2-yl)ethanone|COc1ccc2cc3oc(C(C)=O)cc3cc2c1|18|240.258|3.797200000000003|39.44|3|0|0.1333333333333333|2|3|3|18|0|0.6394583741390915|0.4203073703448366|2.119954792507752|0.2232654572716944|1|0|False|1|1
53676|2-methoxy-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-1,3-benzothiazol-6-amine;oxalic acid|COc1nc2ccc(NC(C)CN3CCN(CCc4ccccc4)CC3)cc2s1|29|410.5870000000001|3.965600000000003|40.63|6|1|0.4347826086956521|8|4|3|29|2|0.6086010616772938|0.7598099324407274|2.7657202096351536|-1.6404095264176135|1|0|False|1|1
53677|2-methoxy-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-1,3-benzothiazol-6-amine|COc1nc2ccc(NC(C)CN3CCN(CCc4ccccc4)CC3)cc2s1|29|410.5870000000001|3.965600000000003|40.63|6|1|0.4347826086956521|8|4|3|29|2|0.6086010616772938|0.7598099324407274|2.7657202096351536|-1.6404095264176135|1|0|False|1|1
53678|oxalic acid;N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-2-propan-2-yloxy-1,3-benzothiazol-6-amine|CC(CN1CCN(CCc2ccccc2)CC1)Nc1ccc2nc(OC(C)C)sc2c1|31|438.6410000000002|4.744200000000005|40.63|6|1|0.48|9|4|3|31|2|0.5223462245849858|0.6861238389322205|2.8525667745217547|-1.695310508939445|1|1|False|1|1
53679|N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-2-propan-2-yloxy-1,3-benzothiazol-6-amine|CC(CN1CCN(CCc2ccccc2)CC1)Nc1ccc2nc(OC(C)C)sc2c1|31|438.6410000000002|4.744200000000005|40.63|6|1|0.48|9|4|3|31|2|0.5223462245849858|0.6861238389322205|2.8525667745217547|-1.695310508939445|1|1|False|1|1
53680|2-butoxy-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-1,3-benzothiazol-6-amine;oxalic acid|CCCCOc1nc2ccc(NC(C)CN3CCN(CCc4ccccc4)CC3)cc2s1|32|452.6680000000002|5.135900000000005|40.63|6|1|0.5|11|4|3|32|2|0.4082542320377889|0.5968585649455915|2.834296073544428|-1.5459506110077128|0|1|False|1|1
53681|2-butoxy-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-1,3-benzothiazol-6-amine|CCCCOc1nc2ccc(NC(C)CN3CCN(CCc4ccccc4)CC3)cc2s1|32|452.6680000000002|5.135900000000005|40.63|6|1|0.5|11|4|3|32|2|0.4082542320377889|0.5968585649455915|2.834296073544428|-1.5459506110077128|0|1|False|1|1
53682|N-(2-methoxy-1,3-benzothiazol-6-yl)-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]propanamide;oxalic acid|CCC(=O)N(c1ccc2nc(OC)sc2c1)C(C)CN1CCN(CCc2ccccc2)CC1|33|466.6510000000004|4.296700000000004|48.91000000000001|6|0|0.4615384615384615|9|4|3|33|2|0.4707093175977802|0.6087281539205934|3.046310108220312|-1.4262835778119305|1|1|False|1|1
53683|N-(2-methoxy-1,3-benzothiazol-6-yl)-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]propanamide|CCC(=O)N(c1ccc2nc(OC)sc2c1)C(C)CN1CCN(CCc2ccccc2)CC1|33|466.6510000000004|4.296700000000004|48.91000000000001|6|0|0.4615384615384615|9|4|3|33|2|0.4707093175977802|0.6087281539205934|3.046310108220312|-1.4262835778119305|1|1|False|1|1
53684|2-hydroxyethyl-imidazolidin-2-ylidene-(1H-indol-3-ylmethyl)azanium;iodide|OCC[N+](Cc1c[nH]c2ccccc12)=C1NCCN1|19|259.333|0.2214999999999997|63.09|1|4|0.3571428571428571|4|3|2|19|0|0.5941246525335464|0.2721978883495717|3.267288778689352|0.0442319827538299|1|0|False|1|1
53685|2-hydroxyethyl-imidazolidin-2-ylidene-(1H-indol-3-ylmethyl)azanium|OCC[N+](Cc1c[nH]c2ccccc12)=C1NCCN1|19|259.333|0.2214999999999997|63.09|1|4|0.3571428571428571|4|3|2|19|0|0.5941246525335464|0.2721978883495717|3.267288778689352|0.0442319827538299|1|0|False|1|1
53686|2-hydroxyethyl-imidazolidin-2-ylidene-[(2-phenyl-1H-indol-3-yl)methyl]azanium;iodide|OCC[N+](Cc1c(-c2ccccc2)[nH]c2ccccc12)=C1NCCN1|25|335.4310000000001|1.8885|63.09|1|4|0.25|5|4|3|25|0|0.5386081993207351|0.3442803674682915|2.9924921925175987|-0.0023077105322839|1|0|False|1|1
53687|2-hydroxyethyl-imidazolidin-2-ylidene-[(2-phenyl-1H-indol-3-yl)methyl]azanium|OCC[N+](Cc1c(-c2ccccc2)[nH]c2ccccc12)=C1NCCN1|25|335.4310000000001|1.8885|63.09|1|4|0.25|5|4|3|25|0|0.5386081993207351|0.3442803674682915|2.9924921925175987|-0.0023077105322839|1|0|False|1|1
53689|1-[4,5-dihydro-1H-imidazol-2-yl-[(2-phenyl-1H-indol-3-yl)methyl]amino]butan-1-ol|CCCC(O)N(Cc1c(-c2ccccc2)[nH]c2ccccc12)C1=NCCN1|27|362.47700000000015|3.7146000000000017|63.65|4|3|0.3181818181818182|6|4|3|27|2|0.5858211765508738|0.7960695138329272|3.3429663258440403|-0.1153290660198481|1|0|False|1|1
53690|2-hydroxyethyl-imidazolidin-2-ylidene-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]azanium;iodide|COc1ccc(-c2[nH]c3ccccc3c2C[N+](CCO)=C2NCCN2)cc1|27|365.4570000000001|1.8971|72.32000000000001|2|4|0.2857142857142857|6|4|3|27|0|0.5036756843138551|0.4340377006212247|2.9906733815069604|-0.0276153164400333|1|0|False|1|1
53691|2-hydroxyethyl-imidazolidin-2-ylidene-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]azanium|COc1ccc(-c2[nH]c3ccccc3c2C[N+](CCO)=C2NCCN2)cc1|27|365.4570000000001|1.8971|72.32000000000001|2|4|0.2857142857142857|6|4|3|27|0|0.5036756843138551|0.4340377006212247|2.9906733815069604|-0.0276153164400333|1|0|False|1|1
53693|1-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]butan-1-ol|CCCC(O)N(Cc1c(-c2ccc(OC)cc2)[nH]c2ccccc12)C1=NCCN1|29|392.50300000000016|3.723200000000002|72.88|5|3|0.3478260869565217|7|4|3|29|2|0.5359740196886608|0.8548489824088481|3.353342717715309|-0.1328297551086172|1|0|False|1|1
53694|2-hydroxyethyl-imidazolidin-2-ylidene-[(2-pyridin-2-yl-1H-indol-3-yl)methyl]azanium;iodide|OCC[N+](Cc1c(-c2ccccn2)[nH]c2ccccc12)=C1NCCN1|25|336.4190000000001|1.2834999999999996|75.98|2|4|0.2631578947368421|5|4|3|25|0|0.5296754664029164|0.4148314835717092|3.17818221330762|-0.263894672772644|1|0|True|1|1
53695|2-hydroxyethyl-imidazolidin-2-ylidene-[(2-pyridin-2-yl-1H-indol-3-yl)methyl]azanium|OCC[N+](Cc1c(-c2ccccn2)[nH]c2ccccc12)=C1NCCN1|25|336.4190000000001|1.2834999999999996|75.98|2|4|0.2631578947368421|5|4|3|25|0|0.5296754664029164|0.4148314835717092|3.17818221330762|-0.263894672772644|1|0|True|1|1
53697|2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]-N-methylacetamide;hydrochloride|CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C|22|310.39400000000006|0.9391999999999994|79.82000000000001|5|3|0.5625|8|1|1|22|2|0.6657728656254356|0.4768010161351552|2.541921043490732|-0.8788491048452578|1|0|False|1|1
53698|2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]-N-methylacetamide|CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C|22|310.39400000000006|0.9391999999999994|79.82000000000001|5|3|0.5625|8|1|1|22|2|0.6657728656254356|0.4768010161351552|2.541921043490732|-0.8788491048452578|1|0|False|1|1
53700|2-(3-fluorobenzo[b][1]benzoxepin-6-yl)sulfanyl-N-methylethanamine;hydrochloride|CNCCSC1=Cc2cc(F)ccc2Oc2ccccc21|21|301.386|4.382100000000003|21.26|3|1|0.1764705882352941|4|3|2|21|0|0.8467042499074373|0.4797570624686459|2.6067621576326747|-0.4909435932596809|1|0|False|1|1
53701|2-(3-fluorobenzo[b][1]benzoxepin-6-yl)sulfanyl-N-methylethanamine|CNCCSC1=Cc2cc(F)ccc2Oc2ccccc21|21|301.386|4.382100000000003|21.26|3|1|0.1764705882352941|4|3|2|21|0|0.8467042499074373|0.4797570624686459|2.6067621576326747|-0.4909435932596809|1|0|False|1|1
53702|2-[2-[4-(3,3,3-trifluoro-1,2-diphenylprop-1-enyl)phenoxy]ethylamino]ethanol|OCCNCCOc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccccc2)cc1|31|427.46600000000007|5.168700000000005|41.49|3|2|0.2|9|3|3|31|0|0.3657854378562797|0.6175096363184049|2.31248555321346|-0.3377377192460676|0|0|False|1|1
53703|2-[3-chloro-2-(hydroxymethyl)anilino]benzoic acid|O=C(O)c1ccccc1Nc1cccc(Cl)c1CO|19|277.707|3.274100000000001|69.56|3|3|0.0714285714285714|4|2|2|19|0|0.8020851333695569|0.5580029400085227|1.94532122218925|-0.6048992638223579|1|0|False|1|1
53704|2-(3-chloro-4-hydroxy-2-methylanilino)benzoic acid|Cc1c(Nc2ccccc2C(=O)O)ccc(O)c1Cl|19|277.707|3.795820000000002|69.56|3|3|0.0714285714285714|3|2|2|19|0|0.7465767363904269|0.5305658779462309|2.0047004228144587|-0.3718006434531894|1|0|False|1|1
53706|diethyl-[2-[(2,4,6-trimethylphenyl)carbamoyloxy]ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)Nc1c(C)cc(C)cc1C|20|279.40400000000005|2.0850599999999995|42.77|2|2|0.5625|6|1|1|20|0|0.8370873810236229|0.3297653031541392|3.313561949237592|-0.77292339424238|1|0|False|1|1
53708|4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one|CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1|17|248.307|1.96432|65.72|3|2|0.1666666666666666|3|2|2|17|0|0.6443400679154861|0.5553835199195714|2.398537612937119|-1.0439016638809295|1|0|False|1|1
53709|2-(8-methyl-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid|Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)O)ccc1S2|22|312.39000000000004|4.073120000000003|54.370000000000005|3|1|0.2222222222222222|2|3|2|22|2|0.9078103899901736|0.5344692937811278|2.9567245365550434|-0.0051745277035|1|0|False|1|1
53711|3-[4-(3-chlorophenyl)piperazin-1-yl]oxolan-2-one|O=C1OCCC1N1CCN(c2cccc(Cl)c2)CC1|19|280.7550000000001|1.7775|32.78|4|0|0.5|2|3|1|19|2|0.7733592358859678|0.307341106709247|2.600153972485833|-1.017791225190684|1|0|False|1|1
53714|N-(5,5-dimethyl-2-oxooxolan-3-yl)-3-phenylprop-2-enamide|CC1(C)CC(NC(=O)C=Cc2ccccc2)C(=O)O1|19|259.305|1.9101|55.400000000000006|3|1|0.3333333333333333|3|2|1|19|2|0.6661005228303132|0.3808602531050192|2.8045401131376355|0.4451828268585578|1|0|False|1|1
53716|4-chloro-N-(5,5-dimethyl-2-oxooxolan-3-yl)benzamide|CC1(C)CC(NC(=O)c2ccc(Cl)cc2)C(=O)O1|18|267.712|2.1639|55.400000000000006|3|1|0.3846153846153846|2|2|1|18|2|0.8357404207995013|0.3570611547894643|2.5960984027197505|-0.3494479122574888|1|0|False|1|1
53717|3-chloro-N-(5,5-dimethyl-2-oxooxolan-3-yl)benzamide|CC1(C)CC(NC(=O)c2cccc(Cl)c2)C(=O)O1|18|267.712|2.1639|55.400000000000006|3|1|0.3846153846153846|2|2|1|18|2|0.8357404207995013|0.3570611547894643|2.6717746978531896|-0.5443785307620446|1|0|False|1|1
53718|2-chloro-N-(5,5-dimethyl-2-oxooxolan-3-yl)benzamide|CC1(C)CC(NC(=O)c2ccccc2Cl)C(=O)O1|18|267.712|2.1639|55.400000000000006|3|1|0.3846153846153846|2|2|1|18|2|0.8357404207995013|0.3570611547894643|2.6483068799568006|-0.5853580853384333|1|0|False|1|1
53719|N-(5,5-dimethyl-2-oxooxolan-3-yl)-4-fluorobenzamide|CC1(C)CC(NC(=O)c2ccc(F)cc2)C(=O)O1|18|251.257|1.6496|55.400000000000006|3|1|0.3846153846153846|2|2|1|18|2|0.8130196187552087|0.3480001363624503|2.6033944780729694|-0.4742732801791|1|0|False|1|1
53720|4-chloro-N-(2-oxooxolan-3-yl)benzamide|O=C(NC1CCOC1=O)c1ccc(Cl)cc1|16|239.658|1.3852999999999998|55.4|3|1|0.2727272727272727|2|2|1|16|2|0.7937820167537026|0.3417856776951256|2.3263838539599977|-0.852996511956|1|0|False|1|1
53721|4-bromo-N-(2-oxooxolan-3-yl)benzamide|O=C(NC1CCOC1=O)c1ccc(Br)cc1|16|284.10900000000004|1.4943999999999995|55.4|3|1|0.2727272727272727|2|2|1|16|2|0.8371609491785467|0.3592052787995715|2.408916161652307|-0.6834405572190626|1|0|False|1|1
53722|N-(5,5-dimethyl-2-oxooxolan-3-yl)pyridine-4-carboxamide|CC1(C)CC(NC(=O)c2ccncc2)C(=O)O1|17|234.255|0.9055|68.29|4|1|0.4166666666666667|2|2|1|17|2|0.7720223489936401|0.4045133190453086|2.8356816003867564|-0.2476239632871646|1|0|False|1|1
53723|2-[1-(5,5-dimethyl-2-oxooxolan-3-yl)indol-2-yl]acetamide|CC1(C)CC(n2c(CC(N)=O)cc3ccccc32)C(=O)O1|21|286.331|1.9357|74.32000000000001|4|1|0.375|3|3|2|21|2|0.8761169921002754|0.6695881742908797|3.303081174110149|0.2947911353594381|1|0|False|1|1
53724|2-benzoyl-N-(5,5-dimethyl-2-oxooxolan-3-yl)benzamide|CC1(C)CC(NC(=O)c2ccccc2C(=O)c2ccccc2)C(=O)O1|25|337.37500000000006|2.741500000000001|72.47|4|1|0.25|4|3|2|25|2|0.6876837621350164|0.7512705557188648|2.616146614788308|-0.2279032981817119|1|0|False|1|1
53727|dimethyl-[2-(N-methyl-4-phenylsulfanylanilino)-2-oxoethyl]azanium;2-hydroxy-2-oxoacetate|CN(C(=O)C[NH+](C)C)c1ccc(Sc2ccccc2)cc1|21|301.43500000000006|1.9451|24.750000000000004|2|1|0.2352941176470588|5|2|2|21|0|0.9127972229983764|0.4074830503230949|2.935298379232691|-1.1797355117157995|1|0|False|1|1
53728|2-(dimethylamino)-N-methyl-N-(4-phenylsulfanylphenyl)acetamide|CN(C)CC(=O)N(C)c1ccc(Sc2ccccc2)cc1|21|300.427|3.3622000000000023|23.550000000000004|3|0|0.2352941176470588|5|2|2|21|0|0.8457007477106754|0.419858765454998|2.090718196703357|-1.4121331612777523|1|0|False|1|1
53729|diethyl-[2-oxo-2-(4-phenylsulfanylanilino)ethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CC(=O)Nc1ccc(Sc2ccccc2)cc1|22|315.46200000000005|2.7010000000000005|33.54|2|2|0.2777777777777778|7|2|2|22|0|0.8235333400478729|0.4573117089895537|2.919848631912032|-1.0868472341764|1|0|False|1|1
53730|2-(diethylamino)-N-(4-phenylsulfanylphenyl)acetamide|CCN(CC)CC(=O)Nc1ccc(Sc2ccccc2)cc1|22|314.454|4.118100000000003|32.34|3|1|0.2777777777777778|7|2|2|22|0|0.8341956931231979|0.5519489433849093|1.883927752791152|-1.7300214806407184|1|0|False|1|1
53731|[2-[4-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-diethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1|23|349.90700000000004|3.354400000000001|33.54|2|2|0.2777777777777778|7|2|2|23|0|0.8032974016581705|0.4752717500259918|2.956309240429455|-1.220728565204296|1|0|False|1|1
53732|N-[4-(4-chlorophenyl)sulfanylphenyl]-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1|23|348.899|4.771500000000004|32.34|3|1|0.2777777777777778|7|2|2|23|0|0.7816737692465905|0.5712668198019749|1.9522628498969112|-1.835938713996252|1|0|False|1|1
53733|[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-diethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1|23|349.90700000000004|3.354400000000002|33.54|2|2|0.2777777777777778|7|2|2|23|0|0.8032974016581705|0.4752717500259918|2.9930058084767914|-1.4582337823938614|1|0|False|1|1
53734|N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1|23|348.899|4.771500000000004|32.34|3|1|0.2777777777777778|7|2|2|23|0|0.7816737692465905|0.5712668198019749|1.988959417944248|-2.073443931185817|1|0|False|1|1
53735|N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide|COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O|20|278.308|1.6500400000000004|59.080000000000005|4|0|0.4285714285714285|4|2|1|20|0|0.8399607849874072|0.4026497214708426|2.9148542569299|-0.8294949098678399|1|0|False|1|1
53736|N-(3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-2-amine|Cc1cc(NC2=NCCO2)c2c(c1C)CCCC2|18|244.338|2.9803400000000018|33.620000000000005|3|1|0.5333333333333333|1|3|1|18|0|0.8236307556917533|0.2887416945940975|2.908844420074756|-0.2749778207052222|1|0|False|1|1
53737|N-(2,4,5-trimethylphenyl)-4,5-dihydro-1,3-oxazol-2-amine|Cc1cc(C)c(NC2=NCCO2)cc1C|15|204.273|2.4099600000000008|33.620000000000005|3|1|0.4166666666666667|1|2|1|15|0|0.7617609535213158|0.2754574165952891|2.583116635287432|-0.8820838212016601|1|0|False|1|1
53738|N-[(2,6-dimethylphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-amine|Cc1cccc(C)c1CNC1=NCCO1|15|204.273|1.7792400000000002|33.620000000000005|3|1|0.4166666666666667|2|2|1|15|0|0.7963124338521762|0.2930286959122352|2.6607209542243098|-0.53236236242566|1|0|False|1|1
53739|N-[(2,3-dimethylphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-amine|Cc1cccc(CNC2=NCCO2)c1C|15|204.273|1.77924|33.620000000000005|3|1|0.4166666666666667|2|2|1|15|0|0.7963124338521762|0.2930286959122352|2.5936282887502493|-0.7664489803375534|1|0|False|1|1
53742|7-chloro-5-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepin-2-one;hydrochloride|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCCN1CCN(c2ccccc2)CC1|34|473.0200000000003|4.736300000000004|39.150000000000006|4|0|0.2857142857142857|6|5|3|34|0|0.5200213891232075|0.6925027643427284|2.328286015499941|-1.1642094821631763|1|1|False|1|1
53743|7-chloro-5-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCCN1CCN(c2ccccc2)CC1|34|473.0200000000003|4.736300000000004|39.150000000000006|4|0|0.2857142857142857|6|5|3|34|0|0.5200213891232075|0.6925027643427284|2.328286015499941|-1.1642094821631763|1|1|False|1|1
53744|2-(9-oxoacridin-10-yl)acetamide|NC(=O)Cn1c2ccccc2c(=O)c2ccccc21|19|252.273|1.64|65.09|3|1|0.0666666666666666|2|3|3|19|0|0.7045081665660115|0.5566363440684371|1.843105353780928|-0.692266695478542|1|0|False|1|1
53745|dimethyl-[3-[[2-(9-oxo-10H-acridin-4-yl)acetyl]amino]propyl]azanium;chloride|C[NH+](C)CCCNC(=O)Cc1cccc2c(=O)c3ccccc3[nH]c12|25|338.43100000000004|0.8746000000000012|66.4|2|3|0.3|6|3|3|25|0|0.4612781432023884|0.529831402262416|3.008484605624096|-0.240984440480368|1|0|False|1|1
53746|N-[3-(dimethylamino)propyl]-2-(9-oxo-10H-acridin-4-yl)acetamide|CN(C)CCCNC(=O)Cc1cccc2c(=O)c3ccccc3[nH]c12|25|337.423|2.2917|65.2|3|2|0.3|6|3|3|25|0|0.5357193413129291|0.7337565399412516|2.2112211170000435|-0.603197387098568|1|0|False|1|1
53748|N-[1-(2,4-dimethylphenoxy)propan-2-yl]-N-ethyl-2-(2-methylpiperidin-1-yl)acetamide|CCN(C(=O)CN1CCCCC1C)C(C)COc1ccc(C)cc1C|25|346.51500000000004|3.7936400000000026|32.78|3|0|0.6666666666666666|7|2|1|25|4|0.7528365570172589|0.3392160926450572|3.01966661896574|-1.4265903991053797|1|0|False|1|1
53749|N-[1-(2,4-dimethylphenoxy)propan-2-yl]-N-ethyl-2-piperidin-1-ium-1-ylacetamide;chloride|CCN(C(=O)C[NH+]1CCCCC1)C(C)COc1ccc(C)cc1C|24|333.49600000000004|1.98804|33.980000000000004|2|1|0.65|7|2|1|24|2|0.8279054218233134|0.3236715920903397|3.916748963313511|-0.8813528823541695|1|0|False|1|1
53750|N-[1-(2,4-dimethylphenoxy)propan-2-yl]-N-ethyl-2-piperidin-1-ylacetamide|CCN(C(=O)CN1CCCCC1)C(C)COc1ccc(C)cc1C|24|332.48800000000006|3.405140000000002|32.78|3|0|0.65|7|2|1|24|2|0.7670015704141179|0.3340985652322394|2.613898217044854|-1.5563579568430037|1|0|False|1|1
53752|N-methyl-2-(2-methylpiperidin-1-yl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide|Cc1cc(C)c(OCCN(C)C(=O)CN2CCCCC2C)c(C)c1|24|332.48800000000006|3.3234600000000016|32.78|3|0|0.65|6|2|1|24|2|0.8009738612918295|0.3346471255124296|2.682185525259028|-1.378344580691634|1|0|False|1|1
53753|N-methyl-2-morpholin-4-ium-4-yl-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide;chloride|Cc1cc(C)c(OCCN(C)C(=O)C[NH+]2CCOCC2)c(C)c1|23|321.4410000000001|0.3641600000000022|43.21|3|1|0.6111111111111112|6|2|1|23|0|0.8229234004501147|0.4038755062556848|3.5214496287430643|-0.9184310983844216|1|0|False|1|1
53754|N-methyl-2-morpholin-4-yl-N-[2-(2,4,6-trimethylphenoxy)ethyl]acetamide|Cc1cc(C)c(OCCN(C)C(=O)CN2CCOCC2)c(C)c1|23|320.43300000000005|1.7812599999999998|42.010000000000005|4|0|0.6111111111111112|6|2|1|23|0|0.8011947227349341|0.4019953201901204|2.166341696050757|-1.7149646121248572|1|0|False|1|1
53755|N-methyl-2-(2-methylpiperidin-1-ium-1-yl)-N-(2-phenoxyethyl)acetamide;chloride|CC1CCCC[NH+]1CC(=O)N(C)CCOc1ccccc1|21|291.415|0.9811|33.980000000000004|2|1|0.5882352941176471|6|2|1|21|4|0.8476601647340679|0.3044977857135166|3.9338045885055486|-0.8611552686449189|1|0|False|1|1
53756|N-methyl-2-(2-methylpiperidin-1-yl)-N-(2-phenoxyethyl)acetamide|CC1CCCCN1CC(=O)N(C)CCOc1ccccc1|21|290.407|2.3982|32.78|3|0|0.5882352941176471|6|2|1|21|2|0.8063052407443541|0.3177294105029855|2.398421306736145|-1.6601697829558244|1|0|False|1|1
53757|N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-(2-methylpiperidin-1-ium-1-yl)acetamide;chloride|Cc1ccccc1OCCN(C)C(=O)C[NH+]1CCCCC1C|22|305.44200000000006|1.28952|33.98|2|1|0.6111111111111112|6|2|1|22|4|0.8591913102287834|0.3111393849386261|3.981727972902816|-0.901133513236136|1|0|False|1|1
53758|N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-(2-methylpiperidin-1-yl)acetamide|Cc1ccccc1OCCN(C)C(=O)CN1CCCCC1C|22|304.434|2.706620000000001|32.78|3|0|0.6111111111111112|6|2|1|22|2|0.8099041059840202|0.3236208469119873|2.4880080658232373|-1.6638291859874554|1|0|False|1|1
53759|N-methyl-N-(2-phenoxyethyl)-2-piperidin-1-ium-1-ylacetamide;chloride|CN(CCOc1ccccc1)C(=O)C[NH+]1CCCCC1|20|277.38800000000003|0.5926|33.98|2|1|0.5625|6|2|1|20|0|0.8257433362195821|0.2972771454674116|3.3079274664789704|-0.9883637985538948|1|0|False|1|1
53760|N-methyl-N-(2-phenoxyethyl)-2-piperidin-1-ylacetamide|CN(CCOc1ccccc1)C(=O)CN1CCCCC1|20|276.38|2.0097|32.78|3|0|0.5625|6|2|1|20|0|0.796577894704961|0.3112610680932889|1.7913176521553655|-1.827569821433496|1|0|False|1|1
53761|N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-piperidin-1-ium-1-ylacetamide;chloride|Cc1ccccc1OCCN(C)C(=O)C[NH+]1CCCCC1|21|291.4150000000001|0.9010200000000004|33.98|2|1|0.5882352941176471|6|2|1|21|0|0.844867767816434|0.3039552298177017|3.3540690050475543|-1.0241882200347427|1|0|False|1|1
53762|N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-piperidin-1-ylacetamide|Cc1ccccc1OCCN(C)C(=O)CN1CCCCC1|21|290.40700000000004|2.3181200000000004|32.78|3|0|0.5882352941176471|6|2|1|21|0|0.8058410981405714|0.3174097020102557|1.8880128512014007|-1.8234320513486488|1|0|False|1|1
53763|N-(4-butoxyphenyl)-2-piperidin-1-ium-1-ylacetamide;chloride|CCCCOc1ccc(NC(=O)C[NH+]2CCCCC2)cc1|21|291.415|1.8728|42.77|2|2|0.5882352941176471|7|2|1|21|0|0.7532778483625755|0.3322694125333169|3.1230897742783243|-0.8614788451620905|1|0|False|1|1
53764|N-(4-butoxyphenyl)-2-piperidin-1-ylacetamide|CCCCOc1ccc(NC(=O)CN2CCCCC2)cc1|21|290.4069999999999|3.289900000000002|41.57|3|1|0.5882352941176471|7|2|1|21|0|0.7834949396607088|0.4048025814628882|1.6185462686036691|-1.748003524946948|1|0|False|1|1
53765|butyl-[2-(2-chloroanilino)-2-oxoethyl]azanium;chloride|CCCC[NH2+]CC(=O)Nc1ccccc1Cl|16|241.742|1.642|45.71|1|2|0.4166666666666667|6|1|1|16|0|0.7312266483573013|0.2666153378835558|2.976191552271409|-1.3168068146305496|1|0|False|1|1
53766|2-(butylamino)-N-(2-chlorophenyl)acetamide|CCCCNCC(=O)Nc1ccccc1Cl|16|240.734|2.668200000000001|41.13|2|2|0.4166666666666667|6|1|1|16|0|0.7510294444867911|0.3151857650654698|1.6415361676560245|-1.8470539449772747|1|0|False|1|1
53768|N-(2-chlorophenyl)-2-[2-(diethylamino)ethyl-methylamino]acetamide|CCN(CC)CCN(C)CC(=O)Nc1ccccc1Cl|20|297.83000000000004|2.5521000000000003|35.58|3|1|0.5333333333333333|8|1|1|20|0|0.800866571160687|0.3765923004068194|1.9302819492375924|-2.2208489590913905|1|0|False|1|1
53770|N-(4-chlorophenyl)-2-[2-(diethylamino)ethyl-methylamino]acetamide|CCN(CC)CCN(C)CC(=O)Nc1ccc(Cl)cc1|20|297.83000000000004|2.5521000000000003|35.58|3|1|0.5333333333333333|8|1|1|20|0|0.800866571160687|0.3765923004068194|1.887857333852976|-2.14887533093484|1|0|False|1|1
53771|[2-(2-chloroanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1ccccc1Cl|16|241.742|1.2032|33.54|1|2|0.4166666666666667|5|1|1|16|0|0.7983430057141723|0.2421164670693217|3.162525398425255|-1.3403639998636747|1|0|False|1|1
53772|N-(2-chlorophenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1ccccc1Cl|16|240.734|2.620300000000001|32.34|2|1|0.4166666666666667|5|1|1|16|0|0.8582901717488703|0.2901430856321141|1.6792750487749046|-2.224728588752113|1|0|False|1|1
53774|N-(2,6-dichlorophenyl)-2-[2-(diethylamino)ethyl-methylamino]acetamide|CCN(CC)CCN(C)CC(=O)Nc1c(Cl)cccc1Cl|21|332.275|3.2055000000000016|35.58|3|1|0.5333333333333333|8|1|1|21|0|0.7940184539005879|0.3922743003938931|2.116802324885612|-1.902408453968372|1|0|False|1|1
53775|[2-(2,6-dichloroanilino)-2-oxoethyl]-dipropylazanium;chloride|CCC[NH+](CCC)CC(=O)Nc1c(Cl)cccc1Cl|19|304.241|2.6368|33.54|1|2|0.5|7|1|1|19|0|0.7975658353465999|0.2665899263016835|3.478282671335167|-0.8658768652637262|1|0|False|1|1
53776|N-(2,6-dichlorophenyl)-2-(dipropylamino)acetamide|CCCN(CCC)CC(=O)Nc1c(Cl)cccc1Cl|19|303.23300000000006|4.053900000000003|32.34|2|1|0.5|7|1|1|19|0|0.8237639783404268|0.3148100710999812|2.002242730506767|-1.7927340325895151|1|0|False|1|1
53777|diethyl-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1c(Cl)cc(Cl)cc1Cl|18|310.63200000000006|2.51|33.54|1|2|0.4166666666666667|5|1|1|18|0|0.860672873682403|0.2662037977216377|3.40150677214576|-1.0251805749146554|1|0|False|1|1
53779|2-[2-(diethylamino)ethyl-methylamino]-N-(2-methoxyphenyl)acetamide|CCN(CC)CCN(C)CC(=O)Nc1ccccc1OC|21|293.41100000000006|1.9073|44.81|4|1|0.5625|9|1|1|21|0|0.7552170600087105|0.4072453466025322|1.9103314188406595|-1.859603400219643|1|0|False|1|1
53782|4-(3-chloro-9-fluoro-7-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-(4-fluorophenyl)butan-1-one|O=C(CCCC1Cc2c(cc(F)cc2N2CCNCC2)Sc2ccc(Cl)cc21)c1ccc(F)cc1|35|513.0530000000002|6.871900000000006|32.34|4|1|0.3214285714285714|6|5|3|35|2|0.3651049291329445|0.7790108764907523|3.340167628758193|-0.6991262526892571|0|0|False|1|1
53783|diethyl-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-oxoethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CC(=O)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21|27|373.467|3.148200000000002|24.75|1|1|0.4090909090909091|5|3|2|27|2|0.8557140369329956|0.3694013624490823|3.622764255429445|-0.5658510675774777|1|0|False|1|1
53784|2-(diethylamino)-1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone|CCN(CC)CC(=O)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21|27|372.459|4.565300000000004|23.550000000000004|2|0|0.4090909090909091|5|3|2|27|2|0.7678404939682707|0.3685692080244766|2.8125510975347083|-1.0366317141217374|1|0|False|1|1
53785|1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ium-1-ylethanone;2-hydroxy-2-oxoacetate|O=C(C[NH+]1CCCC1)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21|27|371.4510000000001|2.902200000000001|24.75|1|1|0.4090909090909091|3|4|2|27|2|0.8817577967616421|0.3407318843256663|3.821341458792883|-0.5434949713099295|1|0|False|1|1
53786|1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone|O=C(CN1CCCC1)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21|27|370.443|4.319300000000004|23.550000000000004|2|0|0.4090909090909091|3|4|2|27|2|0.8033907565848745|0.3404993928044668|2.6958319913372613|-1.0960700285427447|1|0|False|1|1
53787|diethyl-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]azanium;chloride|CC[NH+](CC)CCN1CCCC(c2ccc(F)cc2)c2ccc(F)cc21|26|359.48400000000004|3.6216000000000026|7.680000000000001|1|1|0.4545454545454545|6|3|2|26|2|0.8277215299721152|0.2742542199413572|3.6493837038341614|-0.5144750743977691|1|0|False|1|1
53788|N,N-diethyl-2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanamine|CCN(CC)CCN1CCCC(c2ccc(F)cc2)c2ccc(F)cc21|26|358.47600000000006|5.038700000000005|6.48|2|0|0.4545454545454545|6|3|2|26|2|0.7137956479676458|0.2392275937056855|2.772791188241648|-0.9683699177165|0|0|False|1|1
53790|8-fluoro-5-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine|Fc1ccc(C2CCCN(CCN3CCCC3)c3cc(F)ccc32)cc1|26|356.46|4.792700000000004|6.48|2|0|0.4545454545454545|4|4|2|26|2|0.7768876178255973|0.2310799545402299|2.6927540178728986|-0.9001050690449695|1|0|False|1|1
53791|1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;dihydrochloride|CN1CCN(CC(=O)N2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1|29|399.4850000000001|3.470900000000002|26.79|3|0|0.4347826086956521|3|4|2|29|2|0.7908675572595762|0.4381955134488805|2.774001171309907|-1.1238000793009626|1|0|False|1|1
53792|1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone|CN1CCN(CC(=O)N2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1|29|399.4850000000001|3.470900000000002|26.79|3|0|0.4347826086956521|3|4|2|29|2|0.7908675572595762|0.4381955134488805|2.774001171309907|-1.1238000793009626|1|0|False|1|1
53793|1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride|O=C(CN1CCN(CCO)CC1)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21|31|429.5110000000001|2.833400000000001|47.02|4|1|0.4583333333333333|5|4|2|31|2|0.7942412874393504|0.7645057794243947|2.844739013069725|-1.027732471264294|1|0|False|1|1
53794|1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone|O=C(CN1CCN(CCO)CC1)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21|31|429.5110000000001|2.833400000000001|47.02|4|1|0.4583333333333333|5|4|2|31|2|0.7942412874393504|0.7645057794243947|2.844739013069725|-1.027732471264294|1|0|False|1|1
53797|8-fluoro-5-(4-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine;dihydrochloride|CN1CCN(CCN2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1|28|385.5020000000001|3.944300000000003|9.72|3|0|0.4782608695652174|4|4|2|28|2|0.789256174658863|0.3641521813051521|2.769185829257236|-0.942822975865822|1|0|False|1|1
53798|8-fluoro-5-(4-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepine|CN1CCN(CCN2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1|28|385.5020000000001|3.944300000000003|9.72|3|0|0.4782608695652174|4|4|2|28|2|0.789256174658863|0.3641521813051521|2.769185829257236|-0.942822975865822|1|0|False|1|1
53799|2-[4-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperazin-1-yl]ethanol;dihydrochloride|OCCN1CCN(CCN2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1|30|415.5280000000001|3.306800000000002|29.950000000000003|4|1|0.5|6|4|2|30|2|0.784206090592863|0.6850418363684405|2.837887978989114|-0.7488067715912733|1|0|False|1|1
53800|2-[4-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperazin-1-yl]ethanol|OCCN1CCN(CCN2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1|30|415.5280000000001|3.306800000000002|29.950000000000003|4|1|0.5|6|4|2|30|2|0.784206090592863|0.6850418363684405|2.837887978989114|-0.7488067715912733|1|0|False|1|1
53803|butyl-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-2-oxoethyl]azanium;chloride|CCCC[NH2+]CC(=O)N(C)CCOc1ccccc1C|20|279.404|1.1957200000000008|46.150000000000006|2|1|0.5625|9|1|1|20|0|0.6903887266941784|0.2801492929562024|3.0014891470397886|-1.0775098054904748|1|0|False|1|1
53804|2-(butylamino)-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide|CCCCNCC(=O)N(C)CCOc1ccccc1C|20|278.396|2.22192|41.57000000000001|3|1|0.5625|9|1|1|20|0|0.7042790090622477|0.3399627299917744|1.9824097514353944|-1.485874732262855|1|0|False|1|1
53806|2-[5-(4-chlorophenyl)-2-methoxyphenyl]acetic acid|COc1ccc(-c2ccc(Cl)cc2)cc1CC(=O)O|19|276.719|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.6569371873561565|-0.3297558435307842|1|0|False|1|1
53807|2-[3-(4-chlorophenyl)-2-methoxyphenyl]acetic acid|COc1c(CC(=O)O)cccc1-c1ccc(Cl)cc1|19|276.719|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.768168827414211|-0.3400811753778526|1|0|False|1|1
53808|2-[4-(4-chlorophenyl)-2-methoxyphenyl]acetic acid|COc1cc(-c2ccc(Cl)cc2)ccc1CC(=O)O|19|276.719|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.6701537330745904|-0.3627385319500526|1|0|False|1|1
53809|2-(3-methoxy-2-phenylphenyl)acetic acid|COc1cccc(CC(=O)O)c1-c1ccccc1|18|242.274|2.989300000000001|46.53|2|1|0.1333333333333333|4|2|2|18|0|0.8960661529271774|0.441124472367618|1.7307855617385215|-0.014882750877161|1|0|False|1|1
53810|2-[2-(4-chlorophenyl)-4-methoxyphenyl]acetic acid|COc1ccc(CC(=O)O)c(-c2ccc(Cl)cc2)c1|19|276.719|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.7320225284301785|-0.2218485878952789|1|0|False|1|1
53811|2-[2-(4-chlorophenyl)-5-methoxyphenyl]acetic acid|COc1ccc(-c2ccc(Cl)cc2)c(CC(=O)O)c1|19|276.71899999999994|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.721086679373574|-0.2701256768506947|1|0|False|1|1
53812|2-[2-(4-chlorophenyl)-6-methoxyphenyl]acetic acid|COc1cccc(-c2ccc(Cl)cc2)c1CC(=O)O|19|276.719|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.8001534427988268|-0.316627740374342|1|0|False|1|1
53813|2-[3-(4-chlorophenyl)-4-methoxyphenyl]acetic acid|COc1ccc(CC(=O)O)cc1-c1ccc(Cl)cc1|19|276.719|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.6523548941776376|-0.3558458081672368|1|0|False|1|1
53814|2-[4-(4-chlorophenyl)-3-methoxyphenyl]acetic acid|COc1cc(CC(=O)O)ccc1-c1ccc(Cl)cc1|19|276.719|3.6427000000000014|46.53|2|1|0.1333333333333333|4|2|2|19|0|0.9272103405801037|0.4593481072479402|1.6440210770513684|-0.3198185416044473|1|0|False|1|1
53815|bis(2-hydroxyethyl)-[(4-methoxy-3-nitrophenyl)methyl]azanium;chloride|COc1ccc(C[NH+](CCO)CCO)cc1[N+](=O)[O-]|19|271.293|-1.0270999999999988|97.27|5|3|0.5|8|1|1|19|0|0.4148962094201712|0.4289710171038737|3.6414356299150494|-0.4633429926848158|1|0|False|1|1
53816|2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol|COc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-]|19|270.285|0.3899999999999997|96.07|6|2|0.5|8|1|1|19|0|0.5237753313035749|0.4570430109990796|2.181121724589607|-1.3952271318653422|1|0|False|1|1
53817|bis(2-hydroxyethyl)-[(3-nitro-4-propoxyphenyl)methyl]azanium;chloride|CCCOc1ccc(C[NH+](CCO)CCO)cc1[N+](=O)[O-]|21|299.347|-0.2468999999999994|97.27|5|3|0.5714285714285714|10|1|1|21|0|0.408867876877207|0.3565433493171064|3.556462453323415|-0.6545287265174048|1|0|False|1|1
53818|2-[2-hydroxyethyl-[(3-nitro-4-propoxyphenyl)methyl]amino]ethanol|CCCOc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-]|21|298.33899999999994|1.1702|96.07|6|2|0.5714285714285714|10|1|1|21|0|0.4970478910672802|0.3806293822066545|2.247215503721293|-1.4976619952997856|1|0|False|1|1
53819|bis(2-hydroxyethyl)-[[4-(2-methylpropoxy)-3-nitrophenyl]methyl]azanium;chloride|CC(C)COc1ccc(C[NH+](CCO)CCO)cc1[N+](=O)[O-]|22|313.374|-0.0008999999999993|97.27|5|3|0.6|10|1|1|22|0|0.417163749674658|0.3638704501640453|3.5806410494944485|-0.5894407164157713|1|0|False|1|1
53820|2-[2-hydroxyethyl-[[4-(2-methylpropoxy)-3-nitrophenyl]methyl]amino]ethanol|CC(C)COc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-]|22|312.366|1.4162|96.07|6|2|0.6|10|1|1|22|0|0.5008449998569613|0.3882747432945632|2.315035664879065|-1.394249745708044|1|0|False|1|1
53821|bis(2-chloroethyl)-[(4-methoxy-3-nitrophenyl)methyl]azanium;chloride|COc1ccc(C[NH+](CCCl)CCCl)cc1[N+](=O)[O-]|19|308.18500000000006|1.4659|56.81|3|1|0.5|8|1|1|19|0|0.4493474671365227|0.4204940229046409|3.734481783761204|-0.6502012421730736|1|0|False|1|1
53822|2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine|COc1ccc(CN(CCCl)CCCl)cc1[N+](=O)[O-]|19|307.177|2.883000000000002|55.61|4|0|0.5|8|1|1|19|0|0.4208471143303483|0.415434699254833|2.359289771926884|-1.3476944952630212|1|0|False|1|1
53823|bis(2-chloroethyl)-[(4-ethoxy-3-nitrophenyl)methyl]azanium;chloride|CCOc1ccc(C[NH+](CCCl)CCCl)cc1[N+](=O)[O-]|20|322.212|1.856|56.81|3|1|0.5384615384615384|9|1|1|20|0|0.4288407100303111|0.3819869550812224|3.674220131055773|-0.91624719992752|1|0|False|1|1
53824|2-chloro-N-(2-chloroethyl)-N-[(4-ethoxy-3-nitrophenyl)methyl]ethanamine|CCOc1ccc(CN(CCCl)CCCl)cc1[N+](=O)[O-]|20|321.204|3.273100000000002|55.61|4|0|0.5384615384615384|9|1|1|20|0|0.3978407927849889|0.3757718378361839|2.3740385925942338|-1.5788657903629704|1|0|False|1|1
53825|bis(2-chloroethyl)-[(3-nitro-4-propoxyphenyl)methyl]azanium;chloride|CCCOc1ccc(C[NH+](CCCl)CCCl)cc1[N+](=O)[O-]|21|336.23900000000003|2.2461|56.81|3|1|0.5714285714285714|10|1|1|21|0|0.4050253371863707|0.347989947788358|3.639883142978588|-0.8235909522448762|1|0|False|1|1
53826|2-chloro-N-(2-chloroethyl)-N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine|CCCOc1ccc(CN(CCCl)CCCl)cc1[N+](=O)[O-]|21|335.231|3.6632000000000033|55.61|4|0|0.5714285714285714|10|1|1|21|0|0.371918930022542|0.3409652482649552|2.406952373747819|-1.4546562764691144|1|0|False|1|1
53827|(4-butoxy-3-nitrophenyl)methyl-bis(2-chloroethyl)azanium;chloride|CCCCOc1ccc(C[NH+](CCCl)CCCl)cc1[N+](=O)[O-]|22|350.266|2.6362000000000005|56.81|3|1|0.6|11|1|1|22|0|0.2889136543964312|0.3434372262282359|3.560411629570112|-0.7257818777395182|1|0|False|1|1
53828|N-[(4-butoxy-3-nitrophenyl)methyl]-2-chloro-N-(2-chloroethyl)ethanamine|CCCCOc1ccc(CN(CCCl)CCCl)cc1[N+](=O)[O-]|22|349.25800000000004|4.053300000000004|55.61|4|0|0.6|11|1|1|22|0|0.2617075263202364|0.3353591460827219|2.3881167998097066|-1.328162414499018|1|0|False|1|1
53829|bis(2-chloroethyl)-[[4-(2-methylpropoxy)-3-nitrophenyl]methyl]azanium;chloride|CC(C)COc1ccc(C[NH+](CCCl)CCCl)cc1[N+](=O)[O-]|22|350.266|2.4921000000000006|56.81|3|1|0.6|10|1|1|22|0|0.4007471833487198|0.3537859953537904|3.661281049494449|-0.7508182955192669|1|0|False|1|1
53830|2-chloro-N-(2-chloroethyl)-N-[[4-(2-methylpropoxy)-3-nitrophenyl]methyl]ethanamine|CC(C)COc1ccc(CN(CCCl)CCCl)cc1[N+](=O)[O-]|22|349.25800000000004|3.909200000000004|55.61|4|0|0.6|10|1|1|22|0|0.3650933589162659|0.3458800716947126|2.469447972571372|-1.3531988322787671|1|0|False|1|1
53831|N-(4-chlorophenyl)-N-hydroxy-3-methoxybenzamide|COc1cccc(C(=O)N(O)c2ccc(Cl)cc2)c1|19|277.707|3.3846000000000016|49.77|3|1|0.0714285714285714|3|2|2|19|0|0.6910232978765576|0.5431413315626631|1.9391139652951992|-1.1172314346967784|1|0|False|1|1
53835|2-[4-(dimethylamino)-6-methylpyrimidin-2-yl]sulfanylacetohydrazide|Cc1cc(N(C)C)nc(SCC(=O)NN)n1|16|241.32|-0.0669799999999996|84.14|6|2|0.4444444444444444|4|1|1|16|0|0.2523613805214594|0.4466019057944498|2.509606793774092|-2.479543714665644|1|0|False|1|1
53836|2-[4-(dibutylamino)-6-methylpyrimidin-2-yl]sulfanylacetohydrazide|CCCCN(CCCC)c1cc(C)nc(SCC(=O)NN)n1|22|325.482|2.27362|84.14|6|2|0.6666666666666666|10|1|1|22|0|0.2256565493979703|0.4056401347531873|2.5501962449547264|-1.898287655346787|1|0|False|1|1
53845|2-(N-(2-ethoxyquinoline-4-carbonyl)-2,6-dimethylanilino)ethyl-diethylazanium;chloride|CCOc1cc(C(=O)N(CC[NH+](CC)CC)c2c(C)cccc2C)c2ccccc2n1|31|420.5770000000001|3.8218400000000026|46.87|3|1|0.3846153846153846|9|3|3|31|0|0.5724523546180468|0.6260150091129615|3.195307417130249|-1.0695009318456326|1|0|False|1|1
53846|N-[2-(diethylamino)ethyl]-N-(2,6-dimethylphenyl)-2-ethoxyquinoline-4-carboxamide|CCOc1cc(C(=O)N(CCN(CC)CC)c2c(C)cccc2C)c2ccccc2n1|31|419.5690000000001|5.238940000000006|45.67|4|0|0.3846153846153846|9|3|3|31|0|0.4758448319444647|0.6059594675793795|2.4378241280055803|-1.424148825428213|0|0|False|1|1
53848|2-benzylidene-N-[2-(diethylamino)ethyl]butanamide|CCC(=Cc1ccccc1)C(=O)NCCN(CC)CC|20|274.408|2.938000000000001|32.34|2|1|0.4705882352941176|8|1|1|20|0|0.739239590804511|0.2937737038176923|2.234464147039789|-0.8684809831970203|1|0|False|1|1
53853|2-(3-benzyl-5-nitroimidazol-4-yl)sulfanylacetamide|NC(=O)CSc1c([N+](=O)[O-])ncn1Cc1ccccc1|20|292.32|1.4170000000000005|104.05|6|1|0.1666666666666666|6|2|2|20|0|0.4922783954295278|0.6813722558772731|2.499645190995833|-1.6679967791379249|1|0|False|1|1
53854|2-[3-[(4-chlorophenyl)methyl]-5-nitroimidazol-4-yl]sulfanylacetamide|NC(=O)CSc1c([N+](=O)[O-])ncn1Cc1ccc(Cl)cc1|21|326.765|2.0704|104.05|6|1|0.1666666666666666|6|2|2|21|0|0.496841488016157|0.7142028685478679|2.5603247875409227|-1.8403862731872145|1|0|False|1|1
53855|2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetamide|Cc1nc([N+](=O)[O-])c(SCC(N)=O)n1Cc1ccccc1|21|306.347|1.7254199999999995|104.05|6|1|0.2307692307692307|6|2|2|21|0|0.4969197069696728|0.6956684740232437|2.4529335408565736|-1.6800623093743|1|0|False|1|1
53856|2-[3-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetamide|Cc1nc([N+](=O)[O-])c(SCC(N)=O)n1Cc1ccc(Cl)cc1|22|340.79200000000003|2.37882|104.05|6|1|0.2307692307692307|6|2|2|22|0|0.4935801260299052|0.7272425671782429|2.5153572033406046|-1.844067484137877|1|0|False|1|1
53857|2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetonitrile|Cc1nc([N+](=O)[O-])c(SCC#N)n1Cc1ccccc1|20|288.332|2.763700000000001|84.75|6|0|0.2307692307692307|5|2|2|20|0|0.479533053753601|0.5933756728251514|2.601290795391437|-1.8554702905451896|1|0|False|1|1
53858|2-[3-[(4-fluorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetonitrile|Cc1nc([N+](=O)[O-])c(SCC#N)n1Cc1ccc(F)cc1|21|306.322|2.902800000000001|84.75|6|0|0.2307692307692307|5|2|2|21|0|0.481486842376102|0.6056404981606173|2.6646292968247423|-2.1259256470317043|1|0|False|1|1
53859|2-[3-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetonitrile|Cc1nc([N+](=O)[O-])c(SCC#N)n1Cc1ccc(Cl)cc1|21|322.77700000000004|3.4171000000000022|84.75|6|0|0.2307692307692307|5|2|2|21|0|0.4781076834851465|0.6178714658813622|2.6584653710953|-2.018932474527466|1|0|False|1|1
53860|2-[4-(diethylamino)-6-methylpyrimidin-2-yl]sulfanylacetohydrazide|CCN(CC)c1cc(C)nc(SCC(=O)NN)n1|18|269.374|0.71322|84.14|6|2|0.5454545454545454|6|1|1|18|0|0.2601029673929528|0.4844329849954168|2.535913699147331|-2.341557490938962|1|0|False|1|1
53861|2-(N-(2-butoxyquinoline-4-carbonyl)-2,6-dimethylanilino)ethyl-diethylazanium;chloride|CCCCOc1cc(C(=O)N(CC[NH+](CC)CC)c2c(C)cccc2C)c2ccccc2n1|33|448.63100000000014|4.602040000000004|46.87|3|1|0.4285714285714285|11|3|3|33|0|0.4361781217832145|0.5495169694656097|3.191782484604074|-0.9642372879964728|1|0|False|1|1
53862|2-butoxy-N-[2-(diethylamino)ethyl]-N-(2,6-dimethylphenyl)quinoline-4-carboxamide|CCCCOc1cc(C(=O)N(CCN(CC)CC)c2c(C)cccc2C)c2ccccc2n1|33|447.6230000000001|6.019140000000006|45.67|4|0|0.4285714285714285|11|3|3|33|0|0.3372914595534088|0.5299584077959764|2.4831690851003536|-1.297391369846776|0|0|False|1|1
53863|butyl-[2-(4-ethoxyanilino)-2-oxoethyl]azanium;chloride|CCCC[NH2+]CC(=O)Nc1ccc(OCC)cc1|18|251.35|1.3873|54.94|2|2|0.5|8|1|1|18|0|0.6859568218703089|0.3243644349414192|2.8101937065349016|-1.1113370287383222|1|0|False|1|1
53864|2-(butylamino)-N-(4-ethoxyphenyl)acetamide|CCCCNCC(=O)Nc1ccc(OCC)cc1|18|250.342|2.413500000000001|50.36|3|2|0.5|8|1|1|18|0|0.6965926519051124|0.3956670890822168|1.632556602462504|-1.582667811268745|1|0|False|1|1
53865|[2-(2-ethoxyanilino)-2-oxoethyl]-diethylazanium;chloride|CCOc1ccccc1NC(=O)C[NH+](CC)CC|18|251.35|0.9485|42.77|2|2|0.5|7|1|1|18|0|0.7574561533242261|0.3123944355054516|3.036282502914992|-1.227733515910583|1|0|False|1|1
53866|2-(diethylamino)-N-(2-ethoxyphenyl)acetamide|CCOc1ccccc1NC(=O)CN(CC)CC|18|250.342|2.3656000000000006|41.57|3|1|0.5|7|1|1|18|0|0.8074474538680624|0.384414984877147|1.7310221952226836|-2.0138353727003064|1|0|False|1|1
53867|[2-(4-ethoxyanilino)-2-oxoethyl]-diethylazanium;chloride|CCOc1ccc(NC(=O)C[NH+](CC)CC)cc1|18|251.35|0.9485|42.77|2|2|0.5|7|1|1|18|0|0.7574561533242261|0.3123944355054516|2.9697766567611463|-1.1322767489455443|1|0|False|1|1
53868|2-(diethylamino)-N-(4-ethoxyphenyl)acetamide|CCOc1ccc(NC(=O)CN(CC)CC)cc1|18|250.342|2.3656000000000006|41.57|3|1|0.5|7|1|1|18|0|0.8074474538680624|0.384414984877147|1.6645163490688368|-1.918378605735267|1|0|False|1|1
53869|N-(4-ethoxyphenyl)-2-pyrrolidin-1-ium-1-ylacetamide;chloride|CCOc1ccc(NC(=O)C[NH+]2CCCC2)cc1|18|249.33399999999995|0.7024999999999999|42.77|2|2|0.5|5|2|1|18|0|0.8065842890765479|0.3080259508354511|3.26678879877298|-1.099480234819772|1|0|False|1|1
53870|N-(4-ethoxyphenyl)-2-pyrrolidin-1-ylacetamide|CCOc1ccc(NC(=O)CN2CCCC2)cc1|18|248.326|2.1196|41.57|3|1|0.5|5|2|1|18|0|0.8674978568984302|0.3798890332848085|1.5018435325007893|-2.1337590279021064|1|0|False|1|1
53871|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-prop-2-enylazanium;chloride|C=CC[NH2+]CC(=O)Nc1c(C)cccc1Cl|16|239.726|1.33632|45.71|1|2|0.25|5|1|1|16|0|0.5912458428413185|0.2622522678487273|3.320277146677004|-1.245518786827362|1|0|False|1|1
53872|N-(2-chloro-6-methylphenyl)-2-(prop-2-enylamino)acetamide|C=CCNCC(=O)Nc1c(C)cccc1Cl|16|238.718|2.36252|41.13|2|2|0.25|5|1|1|16|0|0.6109110607379576|0.3108000928852606|2.098999174649032|-1.8653092134878004|1|0|False|1|1
53873|benzyl-[2-(2-chloro-6-methylanilino)-2-oxoethyl]azanium;chloride|Cc1cccc(Cl)c1NC(=O)C[NH2+]Cc1ccccc1|20|289.786|2.3505199999999995|45.71|1|2|0.1875|5|2|2|20|0|0.8719265844280539|0.39765879158642|2.7571344188732194|-1.1349690280100897|1|0|False|1|1
53874|2-(benzylamino)-N-(2-chloro-6-methylphenyl)acetamide|Cc1cccc(Cl)c1NC(=O)CNCc1ccccc1|20|288.778|3.376720000000001|41.13|2|2|0.1875|5|2|2|20|0|0.8854794333708665|0.4674248161157324|1.688583001869171|-1.7224161582209905|1|0|False|1|1
53875|[2-(N-benzyl-2-chloro-6-methylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)N(Cc1ccccc1)c1c(C)cccc1Cl|24|345.894|3.106320000000002|24.75|1|1|0.35|7|2|2|24|0|0.8190544276340683|0.3624758204620087|3.018666558295415|-1.097252265433158|1|0|False|1|1
53876|N-benzyl-N-(2-chloro-6-methylphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)N(Cc1ccccc1)c1c(C)cccc1Cl|24|344.886|4.523420000000004|23.550000000000004|2|0|0.35|7|2|2|24|0|0.7366818592841191|0.3617071433801769|2.0999928499142424|-1.580839336649617|1|0|False|1|1
53878|2-[benzyl-[3-(diethylamino)propyl]amino]-N-(2-chloro-6-methylphenyl)acetamide|CCN(CC)CCCN(CC(=O)Nc1c(C)cccc1Cl)Cc1ccccc1|28|401.98200000000014|4.821020000000004|35.58|3|1|0.4347826086956521|11|2|2|28|0|0.5858176671764243|0.4544187569845702|2.1099631434942108|-1.7578356607251715|1|0|False|1|1
53880|2-[benzyl-[3-(diethylamino)propyl]amino]-N-(2-methylphenyl)acetamide|CCN(CC)CCCN(CC(=O)Nc1ccccc1C)Cc1ccccc1|27|367.53700000000015|4.167620000000003|35.58|3|1|0.4347826086956521|11|2|2|27|0|0.6474468676666721|0.4424629291660016|1.952778709090769|-1.7342201429272148|1|0|False|1|1
53882|N-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methyl-[2-(diethylamino)ethyl]amino]acetamide|CCN(CC)CCN(CC(=O)Nc1c(C)cccc1Cl)Cc1ccc(Cl)cc1|28|422.4000000000001|5.084320000000004|35.58|3|1|0.4090909090909091|10|2|2|28|0|0.579863074875053|0.4745260728397247|2.142249556496981|-1.8331681223763856|0|0|False|1|1
53883|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-cyclohexylazanium;chloride|Cc1cccc(Cl)c1NC(=O)C[NH2+]C1CCCCC1|19|281.807|2.48302|45.71|1|2|0.5333333333333333|4|2|1|19|0|0.875038693293698|0.2728288743773443|3.1207745845501584|-1.1024197373785418|1|0|False|1|1
53884|N-(2-chloro-6-methylphenyl)-2-(cyclohexylamino)acetamide|Cc1cccc(Cl)c1NC(=O)CNC1CCCCC1|19|280.79900000000004|3.509220000000002|41.13|2|2|0.5333333333333333|4|2|1|19|0|0.8860971724219625|0.3203885249957953|1.9024027896783624|-1.4544787384250843|1|0|False|1|1
53885|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-cyclohexyl-methylazanium;chloride|Cc1cccc(Cl)c1NC(=O)C[NH+](C)C1CCCCC1|20|295.8340000000001|2.4343200000000005|33.54|1|2|0.5625|4|2|1|20|2|0.8787787053048665|0.255731076681752|3.643695514662444|-1.0111654842171147|1|0|False|1|1
53886|N-(2-chloro-6-methylphenyl)-2-[cyclohexyl(methyl)amino]acetamide|Cc1cccc(Cl)c1NC(=O)CN(C)C1CCCCC1|20|294.8260000000001|3.8514200000000014|32.34|2|1|0.5625|4|2|1|20|0|0.9145781666697476|0.3025018443599752|1.9951407953914373|-1.903035385835916|1|0|False|1|1
53887|dibutyl-[2-(2-chloro-6-methylanilino)-2-oxoethyl]azanium;chloride|CCCC[NH+](CCCC)CC(=O)Nc1c(C)cccc1Cl|21|311.87699999999995|3.072020000000001|33.54|1|2|0.5882352941176471|9|1|1|21|0|0.7217911977989978|0.2319615476475628|3.3147873870104174|-0.955024380832752|1|0|False|1|1
53888|N-(2-chloro-6-methylphenyl)-2-(dibutylamino)acetamide|CCCCN(CCCC)CC(=O)Nc1c(C)cccc1Cl|21|310.869|4.489120000000003|32.34|2|1|0.5882352941176471|9|1|1|21|0|0.7286008111717714|0.2730755673970049|1.9811234612809765|-1.7534607251751342|1|0|False|1|1
53890|N-(4-chloro-2-methylphenyl)-2-[2-(diethylamino)ethyl-methylamino]acetamide|CCN(CC)CCN(C)CC(=O)Nc1ccc(Cl)cc1C|21|311.8570000000001|2.860520000000001|35.58|3|1|0.5625|8|1|1|21|0|0.8016514199095442|0.3833747212306674|2.00735212245646|-2.3603369717238|1|0|False|1|1
53892|N-(5-chloro-2-methylphenyl)-2-[2-(diethylamino)ethyl-methylamino]acetamide|CCN(CC)CCN(C)CC(=O)Nc1cc(Cl)ccc1C|21|311.8570000000001|2.860520000000001|35.58|3|1|0.5625|8|1|1|21|0|0.8016514199095442|0.3833747212306674|1.996522972658893|-2.308996832718562|1|0|False|1|1
53894|N-(2-chloro-5-methylphenyl)-2-[2-(diethylamino)ethyl-methylamino]acetamide|CCN(CC)CCN(C)CC(=O)Nc1cc(C)ccc1Cl|21|311.857|2.86052|35.58|3|1|0.5625|8|1|1|21|0|0.8016514199095442|0.3833747212306674|2.017928640675084|-2.332899300888895|1|0|False|1|1
53895|[2-(3-chloro-2-methylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1cccc(Cl)c1C|17|255.769|1.5116199999999995|33.54|1|2|0.4615384615384615|5|1|1|17|0|0.8218304894058067|0.247334385121931|3.2286264480612914|-1.416192893584988|1|0|False|1|1
53896|N-(3-chloro-2-methylphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1cccc(Cl)c1C|17|254.761|2.928720000000001|32.34|2|1|0.4615384615384615|5|1|1|17|0|0.8763701004336628|0.2953881952579142|1.8098652440479128|-2.2485360360682245|1|0|False|1|1
53897|[2-(4-chloro-2-methylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1ccc(Cl)cc1C|17|255.769|1.5116199999999995|33.54|1|2|0.4615384615384615|5|1|1|17|0|0.8218304894058067|0.247334385121931|3.191473605251928|-1.564465954246518|1|0|False|1|1
53898|N-(4-chloro-2-methylphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1ccc(Cl)cc1C|17|254.761|2.928720000000001|32.34|2|1|0.4615384615384615|5|1|1|17|0|0.8763701004336628|0.2953881952579142|1.7727124012385502|-2.396809096729753|1|0|False|1|1
53899|[2-(5-chloro-2-methylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1cc(Cl)ccc1C|17|255.769|1.5116199999999993|33.54|1|2|0.4615384615384615|5|1|1|17|0|0.8218304894058067|0.247334385121931|3.178054876154937|-1.5010457825341648|1|0|False|1|1
53900|N-(5-chloro-2-methylphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1cc(Cl)ccc1C|17|254.761|2.928720000000001|32.34|2|1|0.4615384615384615|5|1|1|17|0|0.8763701004336628|0.2953881952579142|1.7592936721415595|-2.3333889250174007|1|0|False|1|1
53901|[2-(2-chloro-5-methylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1cc(C)ccc1Cl|17|255.769|1.51162|33.54|1|2|0.4615384615384615|5|1|1|17|0|0.8218304894058067|0.247334385121931|3.2045792908706554|-1.530572360862224|1|0|False|1|1
53902|N-(2-chloro-5-methylphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1cc(C)ccc1Cl|17|254.761|2.928720000000001|32.34|2|1|0.4615384615384615|5|1|1|17|0|0.8763701004336628|0.2953881952579142|1.7858180868572795|-2.362915503345459|1|0|False|1|1
53903|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1c(C)cccc1Cl|17|255.769|1.51162|33.54|1|2|0.4615384615384615|5|1|1|17|0|0.8218304894058067|0.247334385121931|3.293643170469319|-1.244417193356929|1|0|False|1|1
53904|N-(2-chloro-6-methylphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(C)cccc1Cl|17|254.761|2.928720000000001|32.34|2|1|0.4615384615384615|5|1|1|17|0|0.8763701004336628|0.2953881952579142|1.8748819664559395|-2.0767603358401656|1|0|False|1|1
53905|[2-(2-chloro-N,6-dimethylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)N(C)c1c(C)cccc1Cl|18|269.796|1.5359200000000004|24.75|1|1|0.5|5|1|1|18|0|0.8617478706836662|0.230875281867527|3.539027925991914|-1.0687450871319886|1|0|False|1|1
53906|N-(2-chloro-6-methylphenyl)-2-(diethylamino)-N-methylacetamide|CCN(CC)CC(=O)N(C)c1c(C)cccc1Cl|18|268.788|2.9530200000000013|23.550000000000004|2|0|0.5|5|1|1|18|0|0.8197630100491623|0.2336828743194419|2.2626000413765315|-1.695205529963378|1|0|False|1|1
53907|[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1|20|309.739|2.2220000000000004|33.54|1|2|0.4615384615384615|5|1|1|20|0|0.8590019050767427|0.2652647135106059|3.2427991045351243|-1.5268173992857403|1|0|False|1|1
53908|N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1|20|308.731|3.639100000000002|32.34|2|1|0.4615384615384615|5|1|1|20|0|0.9004559445902416|0.3144089818248425|2.0114214557687973|-2.23430907039649|1|0|False|1|1
53909|[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl|20|309.73900000000003|2.2219999999999995|33.54|1|2|0.4615384615384615|5|1|1|20|0|0.8590019050767427|0.2652647135106059|3.215122471733963|-1.6500650089493898|1|0|False|1|1
53910|N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl|20|308.731|3.639100000000002|32.34|2|1|0.4615384615384615|5|1|1|20|0|0.9004559445902416|0.3144089818248425|1.983744822967635|-2.357556680060141|1|0|False|1|1
53911|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-di(propan-2-yl)azanium;chloride|Cc1cccc(Cl)c1NC(=O)C[NH+](C(C)C)C(C)C|19|283.82300000000004|2.28862|33.54|1|2|0.5333333333333333|5|1|1|19|0|0.8541029533915998|0.2582360769360981|3.191847712755287|-1.0973332173754364|1|0|False|1|1
53912|N-(2-chloro-6-methylphenyl)-2-[di(propan-2-yl)amino]acetamide|Cc1cccc(Cl)c1NC(=O)CN(C(C)C)C(C)C|19|282.81500000000005|3.705720000000002|32.34|2|1|0.5333333333333333|5|1|1|19|0|0.892899842838724|0.3058716954944426|2.130119097370672|-1.644451190659174|1|0|False|1|1
53913|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-dimethylazanium;chloride|Cc1cccc(Cl)c1NC(=O)C[NH+](C)C|15|227.715|0.7314199999999996|33.54|1|2|0.3636363636363636|3|1|1|15|0|0.7846298869448806|0.2185224261213424|3.1423008111116086|-1.3503784187781862|1|0|False|1|1
53914|N-(2-chloro-6-methylphenyl)-2-(dimethylamino)acetamide|Cc1cccc(Cl)c1NC(=O)CN(C)C|15|226.707|2.1485199999999995|32.34|2|1|0.3636363636363636|3|1|1|15|0|0.8567983634697364|0.2630834111777254|1.809812734188533|-2.024812433421653|1|0|False|1|1
53915|[2-(2-chloro-N,6-dimethylanilino)-2-oxoethyl]-dimethylazanium;chloride|Cc1cccc(Cl)c1N(C)C(=O)C[NH+](C)C|16|241.742|0.7557199999999997|24.750000000000004|1|1|0.4166666666666667|3|1|1|16|0|0.8304523687310235|0.203916345996974|3.4227275962274533|-1.1461247226862998|1|0|False|1|1
53916|N-(2-chloro-6-methylphenyl)-2-(dimethylamino)-N-methylacetamide|Cc1cccc(Cl)c1N(C)C(=O)CN(C)C|16|240.734|2.17282|23.550000000000004|2|0|0.4166666666666667|3|1|1|16|0|0.8086702485376319|0.2080698765561168|2.236293530293388|-1.4511466377363624|1|0|False|1|1
53917|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-dipropylazanium;chloride|CCC[NH+](CCC)CC(=O)Nc1c(C)cccc1Cl|19|283.823|2.2918199999999995|33.54|1|2|0.5333333333333333|7|1|1|19|0|0.7909331278740236|0.2598895498997493|3.4486891802109074|-1.0856489672500944|1|0|False|1|1
53918|N-(2-chloro-6-methylphenyl)-2-(dipropylamino)acetamide|CCCN(CCC)CC(=O)Nc1c(C)cccc1Cl|19|282.815|3.708920000000002|32.34|2|1|0.5333333333333333|7|1|1|19|0|0.8267781794937543|0.307820819963861|1.9726492393825048|-2.012506134575885|1|0|False|1|1
53919|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-ethylazanium;chloride|CC[NH2+]CC(=O)Nc1c(C)cccc1Cl|15|227.715|1.1702200000000005|45.71|1|2|0.3636363636363636|4|1|1|15|0|0.7972134526142198|0.251806425808706|3.096878334563767|-1.4344283299995195|1|0|False|1|1
53920|N-(2-chloro-6-methylphenyl)-2-(ethylamino)acetamide|CCNCC(=O)Nc1c(C)cccc1Cl|15|226.707|2.19642|41.13|2|2|0.3636363636363636|4|1|1|15|0|0.8266320510204888|0.2988043471182097|1.8441864021059795|-1.7052483805530536|1|0|False|1|1
53921|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-propan-2-ylazanium;chloride|Cc1cccc(Cl)c1NC(=O)C[NH2+]C(C)C|16|241.742|1.5587199999999997|45.71|1|2|0.4166666666666667|4|1|1|16|0|0.8258569341738211|0.2575765099252421|3.038919495026329|-1.3256664870661434|1|0|False|1|1
53922|N-(2-chloro-6-methylphenyl)-2-(propan-2-ylamino)acetamide|Cc1cccc(Cl)c1NC(=O)CNC(C)C|16|240.734|2.5849200000000003|41.13|2|2|0.4166666666666667|4|1|1|16|0|0.8495415356557497|0.3047104475492136|1.848366006654235|-1.807151726992794|1|0|False|1|1
53923|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-methylazanium;chloride|C[NH2+]CC(=O)Nc1c(C)cccc1Cl|14|213.688|0.7801200000000003|45.71|1|2|0.3|3|1|1|14|0|0.766135637494119|0.2334215931684743|3.007927549254891|-1.5242624478891282|1|0|False|1|1
53924|N-(2-chloro-6-methylphenyl)-2-(methylamino)acetamide|CNCC(=O)Nc1c(C)cccc1Cl|14|212.68|1.80632|41.13|2|2|0.3|3|1|1|14|0|0.8025753774990637|0.2777067505692036|1.839920666663799|-1.6137178440459137|1|0|False|1|1
53926|N-(2-chloro-6-methylphenyl)-2-(2-methylpiperidin-1-yl)acetamide|Cc1cccc(Cl)c1NC(=O)CN1CCCCC1C|19|280.799|3.4613200000000024|32.34|2|1|0.5333333333333333|3|2|1|19|2|0.9195440654473552|0.282214727940852|2.354325889625299|-1.9790225589290693|1|0|False|1|1
53927|N-(2-chloro-6-methylphenyl)-2-morpholin-4-ium-4-ylacetamide;chloride|Cc1cccc(Cl)c1NC(=O)C[NH+]1CCOCC1|18|269.752|0.5020199999999995|42.77|2|2|0.4615384615384615|3|2|1|18|0|0.8394071817386204|0.2900029088216846|3.571213616037163|-1.326437146194155|1|0|False|1|1
53928|N-(2-chloro-6-methylphenyl)-2-morpholin-4-ylacetamide|Cc1cccc(Cl)c1NC(=O)CN1CCOCC1|18|268.744|1.91912|41.57000000000001|3|1|0.4615384615384615|3|2|1|18|0|0.9106916073634064|0.3582121547825987|1.795905923729471|-2.4460576258563784|1|0|False|1|1
53929|N-(2-chloro-6-methylphenyl)-2-piperidin-1-ium-1-ylacetamide;chloride|Cc1cccc(Cl)c1NC(=O)C[NH+]1CCCCC1|18|267.78|1.6557199999999994|33.54|1|2|0.5|3|2|1|18|0|0.8580778793757372|0.2325709422456997|3.506552077575625|-1.1519963241254387|1|0|False|1|1
53930|N-(2-chloro-6-methylphenyl)-2-piperidin-1-ylacetamide|Cc1cccc(Cl)c1NC(=O)CN1CCCCC1|18|266.772|3.072820000000001|32.34|2|1|0.5|3|2|1|18|0|0.91194642957689|0.2773079888432546|1.7070000413765296|-2.186275117207773|1|0|False|1|1
53931|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-propylazanium;chloride|CCC[NH2+]CC(=O)Nc1c(C)cccc1Cl|16|241.742|1.5603199999999997|45.71|1|2|0.4166666666666667|5|1|1|16|0|0.7555312997016373|0.263977904559409|3.192326097725955|-1.3343747314751122|1|0|False|1|1
53932|N-(2-chloro-6-methylphenyl)-2-(propylamino)acetamide|CCCNCC(=O)Nc1c(C)cccc1Cl|16|240.734|2.58652|41.13|2|2|0.4166666666666667|5|1|1|16|0|0.7771754076816904|0.3122791134047916|1.82211071311057|-1.8021078019493624|1|0|False|1|1
53933|[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1c(Br)cc(C)cc1Br|18|379.116|2.38322|33.54|1|2|0.4615384615384615|5|1|1|18|0|0.8097740785123758|0.2834831706082127|3.564819272145761|-0.7544162785955444|1|0|False|1|1
53934|N-(2,6-dibromo-4-methylphenyl)-2-(diethylamino)acetamide|CCN(CC)CC(=O)Nc1c(Br)cc(C)cc1Br|18|378.10800000000006|3.800320000000003|32.34|2|1|0.4615384615384615|5|1|1|18|0|0.8457554409452598|0.3355724672279913|2.205173118299607|-1.5405181353852664|1|0|False|1|1
53935|diethyl-[2-(N-ethyl-2-methylanilino)-2-oxoethyl]azanium;chloride|CCN(C(=O)C[NH+](CC)CC)c1ccccc1C|18|249.378|1.2726200000000003|24.750000000000004|1|1|0.5333333333333333|6|1|1|18|0|0.8067366075223302|0.2266520075684854|3.342014170104945|-1.2405554769360445|1|0|False|1|1
53936|2-(diethylamino)-N-ethyl-N-(2-methylphenyl)acetamide|CCN(CC)CC(=O)N(CC)c1ccccc1C|18|248.37|2.689720000000001|23.550000000000004|2|0|0.5333333333333333|6|1|1|18|0|0.7725056655404406|0.2300803131220346|2.085868487216405|-1.7786373733713228|1|0|False|1|1
53938|2-[2-(diethylamino)ethyl-methylamino]-N-(2-methylphenyl)acetamide|CCN(CC)CCN(C)CC(=O)Nc1ccccc1C|20|277.41200000000003|2.20712|35.58|3|1|0.5625|8|1|1|20|0|0.791107719208512|0.3669954814058673|1.890626564622206|-2.11020507295539|1|0|False|1|1
53939|[2-(N,2-dimethylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)N(C)c1ccccc1C|17|235.351|0.8825200000000004|24.75|1|1|0.5|5|1|1|17|0|0.805030037711747|0.2195446040784996|3.387348521639888|-1.094071049619694|1|0|False|1|1
53940|2-(diethylamino)-N-methyl-N-(2-methylphenyl)acetamide|CCN(CC)CC(=O)N(C)c1ccccc1C|17|234.343|2.29962|23.550000000000004|2|0|0.5|5|1|1|17|0|0.7801982028075698|0.2237609771224397|2.0554237724760096|-1.7573821067352824|1|0|False|1|1
53942|2-[benzyl-[3-(diethylamino)propyl]amino]-N-(2,6-dimethylphenyl)acetamide|CCN(CC)CCCN(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1|28|381.56400000000014|4.476040000000004|35.58|3|1|0.4583333333333333|11|2|2|28|0|0.6234406424019313|0.447780250071798|2.072948343104727|-1.521183215767636|1|0|False|1|1
53943|[2-(N-butyl-2,6-dimethylanilino)-2-oxoethyl]-ethylazanium;chloride|CCCCN(C(=O)C[NH2+]CC)c1c(C)cccc1C|19|263.405|2.01984|36.92|1|1|0.5625|7|1|1|19|0|0.8026291151144721|0.2561736358935629|3.107160481986056|-0.922909641872726|1|0|False|1|1
53944|N-butyl-N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide|CCCCN(C(=O)CNCC)c1c(C)cccc1C|19|262.397|3.0460400000000014|32.34|2|1|0.5625|7|1|1|19|0|0.8188585022433392|0.3001556590458911|2.191272020447593|-1.0575555860170949|1|0|False|1|1
53946|2-[(4-chlorophenyl)methyl-[2-(diethylamino)ethyl]amino]-N-(2,6-dimethylphenyl)acetamide|CCN(CC)CCN(CC(=O)Nc1c(C)cccc1C)Cc1ccc(Cl)cc1|28|401.9820000000002|4.739340000000004|35.58|3|1|0.4347826086956521|10|2|2|28|0|0.6241372427105446|0.468845887850329|2.1047602073845564|-1.676892850546029|1|0|False|1|1
53947|dibutyl-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium;chloride|CCCC[NH+](CCCC)CC(=O)Nc1c(C)cccc1C|21|291.459|2.727040000000001|33.54|1|2|0.6111111111111112|9|1|1|21|0|0.7204782279589633|0.2264436467884647|3.264370676135087|-0.639487787556038|1|0|False|1|1
53948|2-(dibutylamino)-N-(2,6-dimethylphenyl)acetamide|CCCCN(CCCC)CC(=O)Nc1c(C)cccc1C|21|290.451|4.144140000000003|32.34|2|1|0.6111111111111112|9|1|1|21|0|0.7409074840875236|0.267209152896989|1.930706750405644|-1.4379241318984193|1|0|False|1|1
53949|2-(N-acetyl-2,6-dimethylanilino)ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(C(C)=O)c1c(C)cccc1C|19|263.40500000000003|1.581040000000001|24.75|1|1|0.5625|6|1|1|19|0|0.8279466477141869|0.2315284238931229|3.4868579932982726|-0.5804781773258315|1|0|False|1|1
53951|2-[2-(diethylamino)ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide|CCN(CC)CCN(C)CC(=O)Nc1c(C)cccc1C|21|291.439|2.51554|35.58|3|1|0.5882352941176471|8|1|1|21|0|0.7992058032945056|0.374050740370292|2.0385035394605104|-1.7857132862983716|1|0|False|1|1
53952|[2-(3,5-dimethylanilino)-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)Nc1cc(C)cc(C)c1|17|235.351|1.1666399999999997|33.54|1|2|0.5|5|1|1|17|0|0.7889166894215319|0.2404075706655522|3.2727053778271777|-0.9844652238632235|1|0|False|1|1
53953|2-(diethylamino)-N-(3,5-dimethylphenyl)acetamide|CCN(CC)CC(=O)Nc1cc(C)cc(C)c1|17|234.343|2.5837400000000006|32.34|2|1|0.5|5|1|1|17|0|0.8489671904749567|0.2882098738835921|1.853944173813801|-1.8168083663464591|1|0|False|1|1
53954|diethyl-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)N(C)c1c(C)cccc1C|18|249.378|1.1909400000000003|24.75|1|1|0.5333333333333333|5|1|1|18|0|0.8328693750795726|0.2243675764351015|3.493228887530376|-0.6439158726650445|1|0|False|1|1
53955|2-(diethylamino)-N-(2,6-dimethylphenyl)-N-methylacetamide|CCN(CC)CC(=O)N(C)c1c(C)cccc1C|18|248.37|2.608040000000001|23.550000000000004|2|0|0.5333333333333333|5|1|1|18|0|0.7994213584706943|0.2279616753678553|2.216801002914993|-1.2703763154964338|1|0|False|1|1
53956|[2-(2,6-dimethylanilino)-2-oxoethyl]-di(propan-2-yl)azanium;chloride|Cc1cccc(C)c1NC(=O)C[NH+](C(C)C)C(C)C|19|263.40500000000003|1.94364|33.54|1|2|0.5625|5|1|1|19|0|0.8361789430687356|0.25142921494165|3.1333643281399013|-0.7485822458590684|1|0|False|1|1
53957|N-(2,6-dimethylphenyl)-2-[di(propan-2-yl)amino]acetamide|Cc1cccc(C)c1NC(=O)CN(C(C)C)C(C)C|19|262.397|3.3607400000000025|32.34|2|1|0.5625|5|1|1|19|0|0.8821669016463565|0.2988504122005411|2.0716357127552865|-1.2957002191428053|1|0|False|1|1
53959|N-(2,6-dimethylphenyl)-2-(2,6-dimethylpiperidin-1-yl)acetamide|Cc1cccc(C)c1NC(=O)CN1C(C)CCCC1C|20|274.408|3.5048400000000024|32.34|2|1|0.5882352941176471|3|2|1|20|4|0.9145664245622946|0.2804598573993275|2.7809888613669145|-1.2474696849587446|1|0|False|1|1
53961|N-(2,6-dimethylphenyl)-2-(2-methylpiperidin-1-yl)acetamide|Cc1cccc(C)c1NC(=O)CN1CCCCC1C|19|260.381|3.116340000000002|32.34|2|1|0.5625|3|2|1|19|2|0.9053358011607182|0.2756105256009583|2.2991528852711625|-1.6302715874127007|1|0|False|1|1
53962|N-(2,6-dimethylphenyl)-2-piperidin-1-ium-1-ylacetamide;chloride|Cc1cccc(C)c1NC(=O)C[NH+]1CCCCC1|18|247.362|1.31074|33.54|1|2|0.5333333333333333|3|2|1|18|0|0.8294338805329838|0.2260793006006331|3.449215425991915|-0.7838702986359389|1|0|False|1|1
53963|N-(2,6-dimethylphenyl)-2-piperidin-1-ylacetamide|Cc1cccc(C)c1NC(=O)CN1CCCCC1|18|246.354|2.7278400000000014|32.34|2|1|0.5333333333333333|3|2|1|18|0|0.8890803393522311|0.2706075010528743|1.649663389792817|-1.818149091718273|1|0|False|1|1
53965|N-(2-chloro-6-methylphenyl)-2-(2,6-dimethylpiperidin-1-yl)acetamide|Cc1cccc(Cl)c1NC(=O)CN1C(C)CCCC1C|20|294.826|3.849820000000003|32.34|2|1|0.5625|3|2|1|20|4|0.9181821090140512|0.2869538540253641|2.834155574653627|-1.5787831078992949|1|0|False|1|1
53966|calcium;3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoate|Nc1c(I)cc(I)c(C(=O)N(CCC(=O)[O-])c2ccccc2)c1I|24|660.9950000000003|2.869400000000001|86.46000000000001|4|1|0.125|5|2|2|24|0|0.3951707434286072|0.7466013060754668|3.151844874995936|-0.8958180471507499|0|0|False|1|1
53968|2-(3-benzyl-2,4,6-trioxo-5-propan-2-yl-5-prop-2-enyl-1,3-diazinan-1-yl)ethyl-diethyl-methylazanium;iodide|C=CCC1(C(C)C)C(=O)N(CC[N+](C)(CC)CC)C(=O)N(Cc2ccccc2)C1=O|30|414.5700000000001|3.6823000000000015|57.690000000000005|3|0|0.5416666666666666|10|2|1|30|2|0.3333480025062789|0.315763964234207|3.5707668472472927|-0.2066635415079566|1|0|False|1|1
53969|2-(3-benzyl-2,4,6-trioxo-5-propan-2-yl-5-prop-2-enyl-1,3-diazinan-1-yl)ethyl-diethyl-methylazanium|C=CCC1(C(C)C)C(=O)N(CC[N+](C)(CC)CC)C(=O)N(Cc2ccccc2)C1=O|30|414.5700000000001|3.6823000000000015|57.690000000000005|3|0|0.5416666666666666|10|2|1|30|2|0.3333480025062789|0.315763964234207|3.5707668472472927|-0.2066635415079566|1|0|False|1|1
53970|2-[3-benzyl-2,4,6-trioxo-5,5-bis(prop-2-enyl)-1,3-diazinan-1-yl]ethyl-diethyl-methylazanium;iodide|C=CCC1(CC=C)C(=O)N(CC[N+](C)(CC)CC)C(=O)N(Cc2ccccc2)C1=O|30|412.5540000000001|3.602400000000003|57.690000000000005|3|0|0.4583333333333333|11|2|1|30|0|0.3169736304893668|0.3055825781108263|3.186986415477403|-0.2137318616429066|1|0|False|1|1
53971|2-[3-benzyl-2,4,6-trioxo-5,5-bis(prop-2-enyl)-1,3-diazinan-1-yl]ethyl-diethyl-methylazanium|C=CCC1(CC=C)C(=O)N(CC[N+](C)(CC)CC)C(=O)N(Cc2ccccc2)C1=O|30|412.5540000000001|3.602400000000003|57.690000000000005|3|0|0.4583333333333333|11|2|1|30|0|0.3169736304893668|0.3055825781108263|3.186986415477403|-0.2137318616429066|1|0|False|1|1
53972|triethyl-[2-[4-[4-[2-oxo-2-(triethylazaniumyl)ethyl]phenyl]phenyl]acetyl]azanium;dibromide|CC[N+](CC)(CC)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](CC)(CC)CC)cc2)cc1|32|438.6560000000003|5.244800000000005|34.14|2|0|0.5|11|2|2|32|0|0.4494306866999524|0.3139784538688409|3.204483244684564|-0.1241730158593687|0|0|False|1|1
53973|2-hydroxyethyl-[3-[4-[4-[3-[2-hydroxyethyl(dimethyl)azaniumyl]-3-oxopropyl]phenyl]phenyl]propanoyl]-dimethylazanium;dibromide|C[N+](C)(CCO)C(=O)CCc1ccc(-c2ccc(CCC(=O)[N+](C)(C)CCO)cc2)cc1|32|442.60000000000025|2.4094000000000007|74.6|4|2|0.4615384615384615|11|2|2|32|0|0.5243440595755869|0.6284083653882989|3.071184374615381|0.1212535293736187|1|0|False|1|1
53974|2-hydroxyethyl-[3-[4-[4-[3-[2-hydroxyethyl(dimethyl)azaniumyl]-3-oxopropyl]phenyl]phenyl]propanoyl]-dimethylazanium|C[N+](C)(CCO)C(=O)CCc1ccc(-c2ccc(CCC(=O)[N+](C)(C)CCO)cc2)cc1|32|442.60000000000025|2.4094000000000007|74.6|4|2|0.4615384615384615|11|2|2|32|0|0.5243440595755869|0.6284083653882989|3.071184374615381|0.1212535293736187|1|0|False|1|1
53981|diethyl-methyl-(2-phenothiazin-10-ylethyl)azanium;iodide|CC[N+](C)(CC)CCN1c2ccccc2Sc2ccccc21|22|313.49000000000007|4.775700000000005|3.24|2|0|0.3684210526315789|5|3|2|22|0|0.7311436945496527|0.4468497377647648|2.590026653890053|-0.4990843088703772|1|0|True|1|1
53982|diethyl-methyl-(2-phenothiazin-10-ylethyl)azanium|CC[N+](C)(CC)CCN1c2ccccc2Sc2ccccc21|22|313.49000000000007|4.775700000000005|3.24|2|0|0.3684210526315789|5|3|2|22|0|0.7311436945496527|0.4468497377647648|2.590026653890053|-0.4990843088703772|1|0|True|1|1
53983|diethyl-methyl-(3-phenothiazin-10-ylpropyl)azanium;iodide|CC[N+](C)(CC)CCCN1c2ccccc2Sc2ccccc21|23|327.51700000000005|5.165800000000005|3.24|2|0|0.4|6|3|2|23|0|0.6737416922679061|0.4570460782532574|2.5330502624843234|-0.5167931633018391|0|0|True|1|1
53984|diethyl-methyl-(3-phenothiazin-10-ylpropyl)azanium|CC[N+](C)(CC)CCCN1c2ccccc2Sc2ccccc21|23|327.51700000000005|5.165800000000005|3.24|2|0|0.4|6|3|2|23|0|0.6737416922679061|0.4570460782532574|2.5330502624843234|-0.5167931633018391|0|0|True|1|1
53985|2-benzhydryloxyethyl(triethyl)azanium;iodide|CC[N+](CC)(CC)CCOC(c1ccccc1)c1ccccc1|23|312.47700000000003|4.669100000000005|9.23|1|0|0.4285714285714285|9|2|2|23|0|0.6114592318696401|0.2024552152530138|2.392738374372435|-0.1109421078383869|1|0|False|1|1
53986|2-benzhydryloxyethyl(triethyl)azanium|CC[N+](CC)(CC)CCOC(c1ccccc1)c1ccccc1|23|312.47700000000003|4.669100000000005|9.23|1|0|0.4285714285714285|9|2|2|23|0|0.6114592318696401|0.2024552152530138|2.392738374372435|-0.1109421078383869|1|0|False|1|1
53988|[3-di(butan-2-yloxy)phosphoryloxyphenyl]-trimethylazanium|CCC(C)OP(=O)(Oc1cccc([N+](C)(C)C)c1)OC(C)CC|23|344.4120000000001|5.000400000000004|44.760000000000005|4|0|0.6470588235294118|9|1|1|23|4|0.4669781122036444|0.3664381389146349|3.8938703375163177|0.1957903547450175|0|0|False|1|1
53990|[3-di(propan-2-yloxy)phosphoryloxyphenyl]-trimethylazanium|CC(C)OP(=O)(Oc1cccc([N+](C)(C)C)c1)OC(C)C|21|316.35800000000006|4.220200000000004|44.760000000000005|4|0|0.6|7|1|1|21|0|0.5578971107838142|0.4144339161025422|3.107569494558043|0.1650665227812238|1|0|False|1|1
53992|(3-dimethoxyphosphoryloxyphenyl)-trimethylazanium|COP(=O)(OC)Oc1cccc([N+](C)(C)C)c1|17|260.25|2.663000000000001|44.760000000000005|4|0|0.4545454545454545|5|1|1|17|0|0.6027933745082472|0.3846016083541011|3.042558889532863|0.3783427186880706|1|0|False|1|1
54002|9-(1-aminopropan-2-yl)-10,10-dimethylanthracen-9-ol|CC(CN)C1(O)c2ccccc2C(C)(C)c2ccccc21|21|281.399|3.156600000000002|46.25|2|2|0.3684210526315789|2|3|2|21|2|0.887955487279921|0.4093168622548029|3.1922427125716872|0.5931275349141477|1|0|False|1|1
54003|3-(azetidin-1-ium-1-yl)-2-methyl-1,1-diphenylpropan-1-ol;bromide|CC(C[NH+]1CCC1)C(O)(c1ccccc1)c1ccccc1|21|282.40700000000004|1.8472000000000004|24.67|1|2|0.3684210526315789|5|3|2|21|2|0.8593142467085615|0.336672844159592|3.5560589990438354|-0.0479382729826428|1|0|False|1|1
54004|3-(azetidin-1-yl)-2-methyl-1,1-diphenylpropan-1-ol|CC(CN1CCC1)C(O)(c1ccccc1)c1ccccc1|21|281.399|3.264300000000002|23.47|2|1|0.3684210526315789|5|3|2|21|2|0.9090209018835282|0.3997421439959979|2.4950005375053745|-0.4972526131312144|1|0|False|1|1
54005|11-methyl-11H-benzo[b]fluorene|CC1c2ccccc2-c2cc3ccccc3cc21|18|230.31|4.972000000000004|0.0|0|0|0.1111111111111111|0|4|3|18|2|0.5110781979796555|0.2582620956804393|2.353394839436673|0.1557676064205333|1|0|False|1|1
54007|N-(3-chloro-2-methylphenyl)-2-[2-(diethylamino)ethyl-methylamino]acetamide|CCN(CC)CCN(C)CC(=O)Nc1cccc(Cl)c1C|21|311.8570000000001|2.86052|35.58|3|1|0.5625|8|1|1|21|0|0.8016514199095442|0.3833747212306674|2.037335118407878|-2.240306398807324|1|0|False|1|1
54008|2-hydroxyethyl-dimethyl-[2-oxo-2-(4-phenylphenyl)ethyl]azanium;bromide|C[N+](C)(CCO)CC(=O)c1ccc(-c2ccccc2)cc1|21|284.379|2.6050000000000013|37.3|2|1|0.2777777777777778|6|2|2|21|0|0.6537770261292475|0.4491035869565335|2.181771912479105|-0.0306754262257523|1|0|False|1|1
54009|2-hydroxyethyl-dimethyl-[2-oxo-2-(4-phenylphenyl)ethyl]azanium|C[N+](C)(CCO)CC(=O)c1ccc(-c2ccccc2)cc1|21|284.379|2.6050000000000013|37.3|2|1|0.2777777777777778|6|2|2|21|0|0.6537770261292475|0.4491035869565335|2.181771912479105|-0.0306754262257523|1|0|False|1|1
54010|[2-[4-[4-[2-[diethyl(3-hydroxypropyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-diethyl-(3-hydroxypropyl)azanium;dibromide|CC[N+](CC)(CCCO)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](CC)(CC)CCCO)cc2)cc1|36|498.7080000000004|3.969800000000003|74.6|4|2|0.5333333333333333|15|2|2|36|0|0.3645639135014953|0.6382005072044942|3.4201934693934977|0.0291591067281166|1|0|False|1|1
54011|[2-[4-[4-[2-[diethyl(3-hydroxypropyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-diethyl-(3-hydroxypropyl)azanium|CC[N+](CC)(CCCO)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](CC)(CC)CCCO)cc2)cc1|36|498.7080000000004|3.969800000000003|74.6|4|2|0.5333333333333333|15|2|2|36|0|0.3645639135014953|0.6382005072044942|3.4201934693934977|0.0291591067281166|1|0|False|1|1
54012|trimethyl(2-phenothiazin-10-ylethyl)azanium;iodide|C[N+](C)(C)CCN1c2ccccc2Sc2ccccc21|20|285.43600000000004|3.9955000000000034|3.24|2|0|0.2941176470588235|3|3|2|20|0|0.7843603408563817|0.4010723747618963|2.3801643783873896|-0.4590524194033449|1|0|True|1|1
54013|trimethyl(2-phenothiazin-10-ylethyl)azanium|C[N+](C)(C)CCN1c2ccccc2Sc2ccccc21|20|285.43600000000004|3.9955000000000034|3.24|2|0|0.2941176470588235|3|3|2|20|0|0.7843603408563817|0.4010723747618963|2.3801643783873896|-0.4590524194033449|1|0|True|1|1
54019|[4-(2-chloro-6-methylanilino)-4-oxobutan-2-yl]-diethylazanium;chloride|CC[NH+](CC)C(C)CC(=O)Nc1c(C)cccc1Cl|19|283.823|2.29022|33.54|1|2|0.5333333333333333|6|1|1|19|2|0.8251780348544558|0.2604245106760912|3.652114005394101|-1.1544538217236997|1|0|False|1|1
54020|N-(2-chloro-6-methylphenyl)-3-(diethylamino)butanamide|CCN(CC)C(C)CC(=O)Nc1c(C)cccc1Cl|19|282.815|3.707320000000003|32.34|2|1|0.5333333333333333|6|1|1|19|2|0.8626180748666504|0.3084591297665585|2.5917239601452327|-1.6994151493520688|1|0|False|1|1
54021|[1-(2-chloro-6-methylanilino)-1-oxobutan-2-yl]-propylazanium;chloride|CCC[NH2+]C(CC)C(=O)Nc1c(C)cccc1Cl|18|269.796|2.33892|45.71|1|2|0.5|6|1|1|18|2|0.8181372336765617|0.2778245695557568|3.673272657036861|-1.1674798079198774|1|0|False|1|1
54022|N-(2-chloro-6-methylphenyl)-2-(propylamino)butanamide|CCCNC(CC)C(=O)Nc1c(C)cccc1Cl|18|268.788|3.365120000000002|41.13|2|2|0.5|6|1|1|18|2|0.830602519732334|0.3265918146658854|2.435977523598872|-1.3525857772104497|1|0|False|1|1
54023|[4-(2,6-dimethylanilino)-4-oxobutan-2-yl]-diethylazanium;chloride|CC[NH+](CC)C(C)CC(=O)Nc1c(C)cccc1C|19|263.40500000000003|1.94524|33.54|1|2|0.5625|6|1|1|19|2|0.8078688022923469|0.2535611298449493|3.594777353810392|-0.8057028502073315|1|0|False|1|1
54024|3-(diethylamino)-N-(2,6-dimethylphenyl)butanamide|CCN(CC)C(C)CC(=O)Nc1c(C)cccc1C|19|262.397|3.362340000000001|32.34|2|1|0.5625|6|1|1|19|2|0.8522646868491772|0.3013792794427991|2.534387308561522|-1.3506641778357005|1|0|False|1|1
54025|2-[(2-chloro-6-methylphenoxy)carbonylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)Oc1c(C)cccc1Cl|19|285.795|1.6615199999999997|42.77|2|2|0.5|6|1|1|19|0|0.8347969751607759|0.3295699584195434|3.431546576660611|-0.921144663231042|1|0|False|1|1
54027|diethyl-[2-[(2,4,6-trimethylphenoxy)carbonylamino]ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)Oc1c(C)cc(C)cc1C|20|279.404|1.6249599999999995|42.77|2|2|0.5625|6|1|1|20|0|0.8308842547986879|0.3272383964268406|3.388377333852976|-0.472651845705485|1|0|False|1|1
54029|2-[(2,6-dimethylphenoxy)carbonylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)Oc1c(C)cccc1C|19|265.377|1.3165399999999996|42.77|2|2|0.5333333333333333|6|1|1|19|0|0.814378178566714|0.3203540946401325|3.3694785293233336|-0.5632627659725683|1|0|False|1|1
54046|2-oxo-3,3-diphenyl-1H-indole-7-carboxamide|NC(=O)c1cccc2c1NC(=O)C2(c1ccccc1)c1ccccc1|25|328.37100000000004|3.072000000000002|72.19|2|2|0.0476190476190476|3|4|3|25|0|0.7753844676627881|0.5540304764542797|2.275489697715104|-0.1762352593304|1|0|False|1|1
54047|5-[3-(5-bromo-2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid|O=C(O)c1cc(C=CC(=O)c2cc(Br)c(O)cc2O)ccc1O|23|379.162|3.160200000000001|115.06|5|4|0.0|4|2|2|23|0|0.479301303318577|0.5456358112225683|2.456789897043313|0.5552466937466175|1|0|False|1|1
54054|1-benzyl-3-[2-(diethylamino)ethyl]-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(C(C)C)C(=O)N(CCN(CC)CC)C(=O)N(Cc2ccccc2)C1=O|29|399.5350000000001|3.5377000000000027|60.93000000000001|4|0|0.5217391304347826|10|2|1|29|2|0.4459879612710036|0.3667549480669049|3.191612004125103|-0.7122294688641136|1|0|False|1|1
54055|2-(3-benzyl-2,4,6-trioxo-5-propan-2-yl-5-prop-2-enyl-1,3-diazinan-1-yl)ethyl-dimethylazanium;chloride|C=CCC1(C(C)C)C(=O)N(CC[NH+](C)C)C(=O)N(Cc2ccccc2)C1=O|27|372.4890000000001|1.3404000000000011|62.13000000000001|3|1|0.4761904761904761|8|2|1|27|2|0.5533471178726824|0.4540357357658912|3.901353163421237|-0.2999789602903445|1|0|False|1|1
54056|1-benzyl-3-[2-(dimethylamino)ethyl]-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(C(C)C)C(=O)N(CCN(C)C)C(=O)N(Cc2ccccc2)C1=O|27|371.4810000000001|2.757500000000001|60.93000000000001|4|0|0.4761904761904761|8|2|1|27|2|0.5207309148785486|0.4498664673177617|3.152813015897528|-0.6033030712930852|1|0|False|1|1
54057|2-(3-benzyl-2,4,6-trioxo-5-phenyl-5-prop-2-enyl-1,3-diazinan-1-yl)ethyl-dimethylazanium;chloride|C=CCC1(c2ccccc2)C(=O)N(CC[NH+](C)C)C(=O)N(Cc2ccccc2)C1=O|30|406.50600000000014|1.6359999999999992|62.13000000000001|3|1|0.2916666666666667|8|3|2|30|2|0.5355526530499957|0.6613712640677255|3.640744136624584|-0.3176698434691901|1|0|False|1|1
54058|1-benzyl-3-[2-(dimethylamino)ethyl]-5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(c2ccccc2)C(=O)N(CCN(C)C)C(=O)N(Cc2ccccc2)C1=O|30|405.4980000000001|3.053100000000001|60.93000000000001|4|0|0.2916666666666667|8|3|2|30|2|0.5003108928323422|0.6532688246765345|2.990227103657549|-0.5906615433716565|1|0|False|1|1
54060|1-benzyl-3-(2-morpholin-4-ylethyl)-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N(Cc2ccccc2)C1=O|30|413.5180000000001|2.5281|70.16|5|0|0.5217391304347826|8|3|1|30|2|0.4838642426040662|0.4882465933704965|3.1698067739872204|-0.8332061546308432|1|0|False|1|1
54062|1-benzyl-3-(2-piperidin-1-ylethyl)-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(C(C)C)C(=O)N(CCN2CCCCC2)C(=O)N(Cc2ccccc2)C1=O|30|411.5460000000001|3.681800000000002|60.93000000000001|4|0|0.5416666666666666|8|3|1|30|2|0.4835959353134974|0.4659019696194005|3.115828202558649|-0.6773366494416799|1|0|False|1|1
54063|2-[(2-propan-2-yloxybenzoyl)amino]ethylazanium;chloride|CC(C)Oc1ccccc1C(=O)NCC[NH3+]|16|223.296|0.4454999999999999|65.97|2|2|0.4166666666666667|5|1|1|16|0|0.7606203894652286|0.3273661006999757|2.502136237586095|-1.3282310865044995|1|0|False|1|1
54064|N-(2-aminoethyl)-2-propan-2-yloxybenzamide|CC(C)Oc1ccccc1C(=O)NCCN|16|222.28799999999995|1.1623|64.35|3|2|0.4166666666666667|5|1|1|16|0|0.7854627513608923|0.4060341089765895|1.7803016222014811|-1.2549336924099936|1|0|False|1|1
54065|3-[(2-butoxybenzoyl)amino]propylazanium;chloride|CCCCOc1ccccc1C(=O)NCCC[NH3+]|18|251.35|1.2272999999999998|65.97|2|2|0.5|8|1|1|18|0|0.6823784594408825|0.3339545392032055|2.3624851092498336|-1.1038194020100276|1|0|False|1|1
54066|N-(3-aminopropyl)-2-butoxybenzamide|CCCCOc1ccccc1C(=O)NCCCN|18|250.342|1.9441|64.35|3|2|0.5|8|1|1|18|0|0.6930060142669863|0.413030944449046|1.7133122585711007|-0.9447107733879444|1|0|False|1|1
54067|3-[(2-ethoxybenzoyl)amino]propylazanium;chloride|CCOc1ccccc1C(=O)NCCC[NH3+]|16|223.296|0.4470999999999998|65.97|2|2|0.4166666666666667|6|1|1|16|0|0.6874905711383439|0.3301457479019565|2.3722961676560246|-1.377165783803094|1|0|False|1|1
54068|N-(3-aminopropyl)-2-ethoxybenzamide|CCOc1ccccc1C(=O)NCCCN|16|222.28799999999995|1.1639|64.35|3|2|0.4166666666666667|6|1|1|16|0|0.7099146482591574|0.4094804170942533|1.636566936886794|-1.1981685766032495|1|0|False|1|1
54069|3-[(2-propan-2-yloxybenzoyl)amino]propylazanium;chloride|CC(C)Oc1ccccc1C(=O)NCCC[NH3+]|17|237.32299999999995|0.8355999999999999|65.97|2|2|0.4615384615384615|6|1|1|17|0|0.7198505922291493|0.3380540692446126|2.48045676187329|-1.2891586653520586|1|0|False|1|1
54070|N-(3-aminopropyl)-2-propan-2-yloxybenzamide|CC(C)Oc1ccccc1C(=O)NCCCN|17|236.315|1.5524|64.35|3|2|0.4615384615384615|6|1|1|17|0|0.7365335967632262|0.418818119508507|1.7760351579453015|-1.1206907056345587|1|0|False|1|1
54071|3-[(2-methoxybenzoyl)amino]propylazanium;chloride|COc1ccccc1C(=O)NCCC[NH3+]|15|209.26899999999995|0.0570000000000001|65.97|2|2|0.3636363636363636|5|1|1|15|0|0.6732291197988852|0.3198158413667024|2.3575166352874337|-1.0825948508578334|1|0|False|1|1
54072|N-(3-aminopropyl)-2-methoxybenzamide|COc1ccccc1C(=O)NCCCN|15|208.261|0.7738|64.35|3|2|0.3636363636363636|5|1|1|15|0|0.7025175386008136|0.3968556056923087|1.5692353166061146|-0.8916644965113334|1|0|False|1|1
54074|N-(3-aminopropyl)-2-propoxybenzamide|CCCOc1ccccc1C(=O)NCCCN|17|236.3149999999999|1.554|64.35|3|2|0.4615384615384615|7|1|1|17|0|0.7059838720907866|0.4179617055978532|1.7082521587636332|-1.067127248484941|1|0|False|1|1
54075|3-[(2-ethoxybenzoyl)amino]propyl-bis(2-hydroxyethyl)azanium;chloride|CCOc1ccccc1C(=O)NCCC[NH+](CCO)CCO|22|311.402|-0.9252999999999982|83.23|4|4|0.5625|11|1|1|22|0|0.3982118609845416|0.2637759738716974|3.255905491181794|-0.842792234838159|1|0|False|1|1
54076|N-[3-[bis(2-hydroxyethyl)amino]propyl]-2-ethoxybenzamide|CCOc1ccccc1C(=O)NCCCN(CCO)CCO|22|310.394|0.4917999999999998|82.03|5|3|0.5625|11|1|1|22|0|0.5183483818183346|0.3626922592867211|2.035565788948544|-1.4361884201272497|1|0|False|1|1
54077|bis(2-hydroxyethyl)-[3-[[2-(3-methylbutoxy)benzoyl]amino]propyl]azanium;chloride|CC(C)CCOc1ccccc1C(=O)NCCC[NH+](CCO)CCO|25|353.4830000000001|0.1009000000000026|83.23|4|4|0.631578947368421|13|1|1|25|0|0.3792177211690947|0.2796101328944415|3.2576804669458737|-0.60291511054004|1|0|False|1|1
54078|N-[3-[bis(2-hydroxyethyl)amino]propyl]-2-(3-methylbutoxy)benzamide|CC(C)CCOc1ccccc1C(=O)NCCCN(CCO)CCO|25|352.47500000000014|1.518|82.03|5|3|0.631578947368421|13|1|1|25|0|0.4690168966314943|0.3847381157872785|2.176808159253566|-1.12510375359444|1|0|False|1|1
54079|3-[(2-butoxybenzoyl)amino]propyl-bis(2-hydroxyethyl)azanium;chloride|CCCCOc1ccccc1C(=O)NCCC[NH+](CCO)CCO|24|339.45600000000013|-0.1450999999999974|83.23|4|4|0.6111111111111112|13|1|1|24|0|0.3769454876530571|0.2743868021593413|3.2028165143972576|-0.6823135775737708|1|0|False|1|1
54080|N-[3-[bis(2-hydroxyethyl)amino]propyl]-2-butoxybenzamide|CCCCOc1ccccc1C(=O)NCCCN(CCO)CCO|24|338.4480000000001|1.272|82.03|5|3|0.6111111111111112|13|1|1|24|0|0.4720027490255273|0.3777942373816643|2.090153844714001|-1.2262600807554371|1|0|False|1|1
54081|4-[(2-butoxybenzoyl)amino]pentyl-diethylazanium;chloride|CCCCOc1ccccc1C(=O)NC(C)CCC[NH+](CC)CC|24|335.5120000000001|2.6887000000000008|42.77|2|2|0.65|12|1|1|24|2|0.5768486847660649|0.2603703368875441|3.4242330046453127|-0.7826457465034585|1|0|False|1|1
54082|2-butoxy-N-[5-(diethylamino)pentan-2-yl]benzamide|CCCCOc1ccccc1C(=O)NC(C)CCCN(CC)CC|24|334.50400000000013|4.105800000000004|41.57|3|1|0.65|12|1|1|24|2|0.5850290261384398|0.3147979150138963|2.4346277233594336|-1.277900733047196|1|0|False|1|1
54083|3-[(2-butoxybenzoyl)amino]propyl-diethylazanium;chloride|CCCCOc1ccccc1C(=O)NCCC[NH+](CC)CC|22|307.4580000000001|1.9101|42.77|2|2|0.6111111111111112|11|1|1|22|0|0.6133763578942251|0.2515835856528571|2.942057848501893|-0.870276541378659|1|0|False|1|1
54084|2-butoxy-N-[3-(diethylamino)propyl]benzamide|CCCCOc1ccccc1C(=O)NCCCN(CC)CC|22|306.45000000000005|3.327200000000002|41.57|3|1|0.6111111111111112|11|1|1|22|0|0.6376486507217866|0.3063870098546083|1.854909213266161|-1.4323321153986588|1|0|False|1|1
54085|2-butoxy-N-(3-morpholin-4-ylpropyl)benzamide|CCCCOc1ccccc1C(=O)NCCCN1CCOCC1|23|320.4330000000001|2.3176000000000005|50.8|4|1|0.6111111111111112|9|2|1|23|0|0.7095647114826866|0.4350739011150008|1.8605537798624687|-1.6157932073194563|1|0|False|1|1
54086|diethyl-[2-[(2,4,6-trimethylbenzoyl)amino]ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)c1c(C)cc(C)cc1C|19|263.405|1.2663599999999997|33.54|1|2|0.5625|6|1|1|19|0|0.7959797628304801|0.2503884589513563|3.303119531759811|-0.5621908880319527|1|0|False|1|1
54087|N-[2-(diethylamino)ethyl]-2,4,6-trimethylbenzamide|CCN(CC)CCNC(=O)c1c(C)cc(C)cc1C|19|262.397|2.683460000000001|32.34|2|1|0.5625|6|1|1|19|0|0.8546111300042446|0.2998460250603376|1.9951521109453303|-1.2542355954624786|1|0|False|1|1
54088|2-ethoxy-N-(3-morpholin-4-ylpropyl)benzamide|CCOc1ccccc1C(=O)NCCCN1CCOCC1|21|292.379|1.5374|50.8|4|1|0.5625|7|2|1|21|0|0.7745637025823724|0.4853312597016689|1.7869223089567612|-1.8728165272865|1|0|False|1|1
54089|N-acetyl-N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride|CC(=O)N(C(=O)CN1CCCC1)c1c(C)cccc1Cl|20|294.78200000000004|2.6237200000000014|40.620000000000005|3|0|0.4666666666666667|3|2|1|20|0|0.860298176265962|0.3100140454766484|2.3458881030837464|-1.4009580436316451|1|0|False|1|1
54090|N-acetyl-N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ylacetamide|CC(=O)N(C(=O)CN1CCCC1)c1c(C)cccc1Cl|20|294.78200000000004|2.6237200000000014|40.620000000000005|3|0|0.4666666666666667|3|2|1|20|0|0.860298176265962|0.3100140454766484|2.3458881030837464|-1.4009580436316451|1|0|False|1|1
54091|2-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propylazanium;chloride|CC(C[NH3+])C1(O)c2ccccc2C=Cc2ccccc21|20|266.36400000000003|2.284300000000001|47.870000000000005|1|2|0.2222222222222222|2|3|2|20|2|0.8605066074071477|0.336061861943335|3.5863735221812414|0.56412475710502|1|0|False|1|1
54092|2-(1-aminopropan-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol|CC(CN)C1(O)c2ccccc2C=Cc2ccccc21|20|265.356|3.001100000000002|46.25|2|2|0.2222222222222222|2|3|2|20|2|0.8765094739217247|0.4018029570702126|3.207253684124561|0.6195248297399951|1|0|False|1|1
54094|2-[1-(diethylamino)propan-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol|CCN(CC)CC(C)C1(O)c2ccccc2C=Cc2ccccc21|24|321.46400000000006|4.384200000000004|23.47|2|1|0.3636363636363636|5|3|2|24|2|0.8829555754002937|0.4186157416181534|3.19893021880078|0.070941656233725|1|0|False|1|1
54095|diethyl-[2-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]azanium;chloride|CC[NH+](CC)CC(C)C1(O)c2ccccc2CCc2ccccc21|24|324.48800000000006|2.581900000000001|24.67|1|2|0.4545454545454545|5|3|2|24|2|0.8680590193312195|0.3555550861629752|3.797839494818879|0.3224801233371917|1|0|False|1|1
54096|2-[1-(diethylamino)propan-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|CCN(CC)CC(C)C1(O)c2ccccc2CCc2ccccc21|24|323.48|3.999000000000003|23.47|2|1|0.4545454545454545|5|3|2|24|2|0.8988579802523468|0.4191863117590703|2.9910505807917307|-0.0843731006574333|1|0|False|1|1
54098|2-[2-(1-methylpyrrolidin-2-yl)ethyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|CN1CCCC1CCC1(O)c2ccccc2CCc2ccccc21|24|321.46400000000006|3.895500000000003|23.47|2|1|0.4545454545454545|3|4|2|24|2|0.926740386198609|0.3871078424790471|2.951699171612674|0.3038227213312874|1|0|False|1|1
54099|1-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one|CN(C)CCN1C(=O)c2ccccc2Nc2c(Cl)cccc21|22|315.80400000000003|3.605400000000002|35.58|3|1|0.2352941176470588|3|3|2|22|0|0.9396276797749324|0.5195834726130794|2.307698543290975|-1.0604977344353228|1|0|False|1|1
54100|5-[2-(dimethylamino)ethyl]-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one|COc1ccc2c(c1)Nc1ccccc1C(=O)N2CCN(C)C|23|311.38500000000005|2.960600000000001|44.81|4|1|0.2777777777777778|4|3|2|23|0|0.9427041169910866|0.6697419424704456|2.168190423861408|-0.8664403877934389|1|0|False|1|1
54101|dimethyl-[2-(11-methyl-2-methylsulfanyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;chloride|CSc1ccc2c(c1)N(C)c1ccccc1C(=O)N2CC[NH+](C)C|24|342.48800000000006|2.2811000000000003|27.99000000000001|3|1|0.3157894736842105|4|3|2|24|0|0.8642728647074741|0.5251862488251907|3.166636477928021|-0.8469846309094917|1|0|False|1|1
54102|5-[2-(dimethylamino)ethyl]-11-methyl-2-methylsulfanylbenzo[b][1,4]benzodiazepin-6-one|CSc1ccc2c(c1)N(C)c1ccccc1C(=O)N2CCN(C)C|24|341.4800000000001|3.6982000000000026|26.790000000000006|4|0|0.3157894736842105|4|3|2|24|0|0.792503087485048|0.5115525398663052|2.351062884357413|-1.1882242557875753|1|0|False|1|1
54103|dimethyl-[2-[6-oxo-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-5-yl]ethyl]azanium;chloride|C[NH+](C)CCN1C(=O)c2ccccc2Nc2ccc(C(F)(F)F)cc21|25|350.3640000000001|2.553700000000001|36.78|2|2|0.2777777777777778|3|3|2|25|0|0.8927368283087405|0.4449595848189636|3.117900734504402|-0.8243662718525239|1|0|False|1|1
54104|2-(2-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCN1C(=O)c2ccccc2Sc2cc(Cl)ccc21|22|333.8640000000001|2.595900000000002|24.75|2|1|0.2352941176470588|3|3|2|22|0|0.9335431148770972|0.3932017571421652|3.1020635556979235|-1.182185801762582|1|0|False|1|1
54105|2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzothiazepin-6-one|CN(C)CCN1C(=O)c2ccccc2Sc2cc(Cl)ccc21|22|332.85600000000005|4.013000000000004|23.55|3|0|0.2352941176470588|3|3|2|22|0|0.8480196051759853|0.402668883867824|2.220717898129685|-1.5544472107204912|1|0|False|1|1
54106|2-(2-chloro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)ethyl-dimethylazanium;chloride|C[NH+](C)CCN1C(=O)c2ccccc2Oc2cc(Cl)ccc21|22|317.79600000000005|2.237000000000001|33.980000000000004|2|1|0.2352941176470588|3|3|2|22|0|0.9417707528836587|0.4151390721038682|3.0413169055738543|-0.8526676759939907|1|0|False|1|1
54107|2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one|CN(C)CCN1C(=O)c2ccccc2Oc2cc(Cl)ccc21|22|316.78800000000007|3.6541000000000015|32.78|3|0|0.2352941176470588|3|3|2|22|0|0.8661505649853252|0.4274128153747982|2.159971248005615|-1.2249290849519|1|0|False|1|1
54115|4-(3,4-dimethoxyphenyl)-4,5,5-trimethyl-1,3-dioxolan-2-one|COc1ccc(C2(C)OC(=O)OC2(C)C)cc1OC|19|266.29299999999995|2.8644000000000016|53.99000000000001|5|0|0.5|3|2|1|19|2|0.7872929666680428|0.3897756172835424|3.146943869647496|0.639165298362421|1|0|False|1|1
54120|2-[2-(thiophene-2-carbonylsulfanyl)propanoylamino]acetic acid|CC(SC(=O)c1cccs1)C(=O)NCC(=O)O|17|273.335|1.2108|83.47|5|2|0.3|5|1|1|17|2|0.8421977645286292|0.5219262974722303|2.9283418935625907|-1.2515094191384293|1|0|False|1|1
54121|bis(2-hydroxyethyl)-[3-[(2-propoxybenzoyl)amino]propyl]azanium;chloride|CCCOc1ccccc1C(=O)NCCC[NH+](CCO)CCO|23|325.42900000000003|-0.5351999999999975|83.23|4|4|0.5882352941176471|12|1|1|23|0|0.3892713837934035|0.2684617664794647|3.250865926819987|-0.7613867463057172|1|0|False|1|1
54122|N-[3-[bis(2-hydroxyethyl)amino]propyl]-2-propoxybenzamide|CCCOc1ccccc1C(=O)NCCCN(CCO)CCO|23|324.42100000000005|0.8819000000000001|82.03|5|3|0.5882352941176471|12|1|1|23|0|0.49736999295541|0.3696281044028851|2.086849595459041|-1.3289830974518042|1|0|False|1|1
54125|9-(1-pyrrolidin-1-ylpropan-2-yl)fluoren-9-ol|CC(CN1CCCC1)C1(O)c2ccccc2-c2ccccc21|22|293.41|3.634800000000003|23.47|2|1|0.4|3|4|2|22|2|0.9337714845026344|0.3755237511712828|2.8336377261830386|-0.1061673911577499|1|0|False|1|1
54126|4-benzyl-3-[2-(diethylamino)ethoxy]-2H-furan-5-one|CCN(CC)CCOC1=C(Cc2ccccc2)C(=O)OC1|21|289.37500000000006|2.3984000000000005|38.77|4|0|0.4705882352941176|8|2|1|21|0|0.6889036591640099|0.3710099357300345|2.570916697355246|-0.1798021351908476|1|0|False|1|1
54127|4-benzyl-3-[N-[2-(dimethylamino)ethyl]anilino]-2H-furan-5-one|CN(C)CCN(C1=C(Cc2ccccc2)C(=O)OC1)c1ccccc1|25|336.4350000000001|3.108200000000002|32.78|4|0|0.2857142857142857|7|3|2|25|0|0.7275375207653417|0.549150077318355|2.6252377746381814|-0.110895997684312|1|0|False|1|1
54130|3-[N-[2-(dimethylamino)ethyl]anilino]-4-methyl-2H-furan-5-one|CC1=C(N(CCN(C)C)c2ccccc2)COC1=O|19|260.33700000000005|1.8854|32.78|4|0|0.4|5|2|1|19|0|0.7568682701828913|0.3515717874420184|2.7994982904040526|-0.2291844928487262|1|0|False|1|1
54134|N-benzyldodecanamide|CCCCCCCCCCCC(=O)NCc1ccccc1|21|289.463|5.2237000000000045|29.1|1|1|0.631578947368421|12|1|1|21|0|0.5248351986467942|0.1871287487527632|1.587730631781474|-0.5175045994078475|0|0|False|1|1
54135|N-(2,6-dimethylphenyl)-1-methylpiperidin-1-ium-4-carboxamide;chloride|Cc1cccc(C)c1NC(=O)C1CC[NH+](C)CC1|18|247.362|1.16664|33.54|1|2|0.5333333333333333|2|2|1|18|0|0.80787496116298|0.2086878126614094|3.2401338875303765|-1.1565896087403225|1|0|False|1|1
54136|N-(2,6-dimethylphenyl)-1-methylpiperidine-4-carboxamide|Cc1cccc(C)c1NC(=O)C1CCN(C)CC1|18|246.354|2.5837400000000006|32.34|2|1|0.5333333333333333|2|2|1|18|0|0.8695872256249947|0.2501788504872174|1.7662163490688378|-1.5649528847064893|1|0|False|1|1
54137|N-[[1-(3-isoquinolin-2-ium-2-ylpropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine;dibromide|ON=Cc1cc[n+](CCC[n+]2ccc3ccccc3c2)cc1|22|293.37|2.3132|40.35000000000001|2|1|0.1666666666666666|5|3|3|22|0|0.3333772568759812|0.502725955884347|2.965456611624626|-0.3160218295106182|1|0|False|1|1
54138|N-[[1-(3-isoquinolin-2-ium-2-ylpropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine|ON=Cc1cc[n+](CCC[n+]2ccc3ccccc3c2)cc1|22|293.37|2.3132|40.35000000000001|2|1|0.1666666666666666|5|3|3|22|0|0.3333772568759812|0.502725955884347|2.965456611624626|-0.3160218295106182|1|0|False|1|1
54140|N',N'-diethyl-N-[1-(2-methyl-1,3-benzodioxol-2-yl)propan-2-yl]ethane-1,2-diamine|CCN(CC)CCNC(C)CC1(C)Oc2ccccc2O1|21|292.423|2.884000000000001|33.730000000000004|4|1|0.6470588235294118|8|2|1|21|2|0.7986256985300318|0.4306621079860461|3.1442079690568736|-0.5891432399342285|1|0|False|1|1
54144|1-[3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propyl]piperidin-1-ium;bromide|CC1(CCOCCC[NH+]2CCCCC2)Oc2ccccc2O1|22|306.426|2.039599999999999|32.13|3|1|0.6666666666666666|7|3|1|22|0|0.7825147886190734|0.3808679508520345|3.849507972571372|0.0190223311594545|1|0|False|1|1
54145|1-[3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propyl]piperidine|CC1(CCOCCCN2CCCCC2)Oc2ccccc2O1|22|305.418|3.4567000000000023|30.930000000000003|4|0|0.6666666666666666|7|3|1|22|0|0.7219566063434601|0.3721745226582611|2.454073416358355|-0.597211528677|1|0|False|1|1
54149|N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide|O=C(NNC1=NCCC1)c1ccccc1|15|203.24500000000003|1.1132999999999995|53.49|3|2|0.2727272727272727|1|2|1|15|0|0.6717474683344696|0.3065763021083922|2.192113538384337|-1.3224693516899395|1|0|False|1|1
54151|(2-decoxy-2-oxo-1-phenylethyl)azanium;chloride|CCCCCCCCCCOC(=O)C([NH3+])c1ccccc1|21|292.443|3.653500000000001|53.94|2|1|0.6111111111111112|11|1|1|21|2|0.4997217268781883|0.2632852124111742|2.8540428451976823|-0.015006237813919|1|0|False|1|1
54153|diethyl-[3-(2-phenylheptanoyloxy)propyl]azanium;chloride|CCCCCC(C(=O)OCCC[NH+](CC)CC)c1ccccc1|23|320.497|3.2085000000000017|30.74|2|1|0.65|12|1|1|23|2|0.4734458512502535|0.2338852569165402|3.555810417857689|0.0988079360674695|1|0|False|1|1
54158|2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid|Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br|23|387.23|1.7840599999999998|106.94|4|3|0.4|7|1|1|23|0|0.6586734462946466|0.4987479752795837|2.480456696050757|-0.9091315235552088|1|0|False|1|1
54159|(4-phenylphenyl)carbamic acid|O=C(O)Nc1ccc(-c2ccccc2)cc1|16|213.236|3.443500000000001|49.33|1|2|0.0|2|2|2|16|0|0.8022693511018211|0.3233238124597167|1.3842969703316117|-0.50054763917725|1|0|False|1|1
54162|3-(6-methylsulfanyl-4-oxoquinazolin-3-yl)prop-2-enoic acid|CSc1ccc2ncn(C=CC(=O)O)c(=O)c2c1|18|262.29|1.6736999999999995|72.19|5|1|0.0833333333333333|3|2|2|18|0|0.6726291959667446|0.6723520235143309|2.7415006567611453|-0.7559506356877556|1|0|False|1|1
54163|5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one|COc1ccc(C=C2N=C(C)N(c3ccc([N+](=O)[O-])cc3OC)C2=O)cc1OC|29|397.3870000000002|3.426700000000002|103.5|7|0|0.2|6|3|2|29|0|0.4202435271405371|0.574442522693691|2.4807697292135327|-0.9853309628959483|1|0|False|1|1
54164|N',N'-diethyl-N-(7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-yl)propane-1,3-diamine|CCN(CC)CCCNc1ccc([N+](=O)[O-])c2no[n+]([O-])c12|22|309.3260000000001|1.5132|111.38|7|1|0.5384615384615384|8|2|2|22|0|0.3402715098844463|0.586690139495727|3.014255765761789|-1.5444563750044458|1|0|False|1|1
54165|2-[2-(4-aminobenzoyl)oxyethoxy]ethyl-dibutylazanium;chloride|CCCC[NH+](CCCC)CCOCCOC(=O)c1ccc(N)cc1|24|337.484|1.927300000000001|65.99|4|2|0.631578947368421|13|1|1|24|0|0.3278637236660524|0.4038814359059945|3.270827600370108|-0.2594162843927|1|0|False|1|1
54167|4-(4-aminobenzoyl)oxypentyl-diethylazanium;chloride|CC[NH+](CC)CCCC(C)OC(=O)c1ccc(N)cc1|20|279.404|1.519|56.760000000000005|3|2|0.5625|8|1|1|20|2|0.5601733986834311|0.4137916171888584|3.736206838338768|0.15227287013416|1|0|False|1|1
54169|2-[2-(4-aminobenzoyl)oxyethoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOCCOC(=O)c1ccc(N)cc1|18|253.322|-0.4132999999999982|65.99|4|2|0.4615384615384615|7|1|1|18|0|0.3936425751291821|0.4747883692507892|3.046802810607299|-0.2702797703397667|1|0|False|1|1
54171|2-[2-(4-aminobenzoyl)oxyethoxy]ethyl-dipropylazanium;chloride|CCC[NH+](CCC)CCOCCOC(=O)c1ccc(N)cc1|22|309.43|1.147100000000001|65.99|4|2|0.5882352941176471|11|1|1|22|0|0.3654906238806522|0.3887167371064949|3.359548419221496|-0.3089913275313091|1|0|False|1|1
54175|2-(4-butoxybenzoyl)oxyethyl-ethyl-(2-hydroxyethyl)azanium;chloride|CCCCOc1ccc(C(=O)OCC[NH+](CC)CCO)cc1|22|310.414|0.9194000000000008|60.2|4|2|0.5882352941176471|11|1|1|22|2|0.4712564375347692|0.3818076122105127|3.495014269297183|-0.2245852517905045|1|0|False|1|1
54176|[2-(4-butoxycarbonyl-N-butylanilino)-2-oxoethyl]-butylazanium;chloride|CCCC[NH2+]CC(=O)N(CCCC)c1ccc(C(=O)OCCCC)cc1|26|363.52200000000016|3.1401000000000003|63.22|3|1|0.6190476190476191|13|1|1|26|0|0.4324952583104655|0.3544017721941368|2.926320111170721|-0.8775811000878883|1|0|False|1|1
54191|5-[(4-cyanophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid|N#Cc1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1|25|353.3590000000001|4.079180000000003|123.11|6|2|0.0|3|3|3|25|0|0.5422484925769825|0.7281041408734561|2.5766277196931267|-0.875476522686964|1|0|True|1|1
54193|8-[[4-(2-aminoethyl)phenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonic acid|NCCc1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1|30|451.48200000000014|2.9554|179.70999999999998|8|4|0.1111111111111111|6|3|3|30|0|0.3258815964668292|0.3888539495404702|2.837862400468022|-0.2652384017008|1|0|True|1|1
54194|4-[[4-(ethylamino)naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid|CCNc1ccc(N=Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c2ccccc12|34|501.5420000000002|5.039200000000004|165.71999999999997|8|4|0.0909090909090909|6|4|4|34|0|0.2105797889985866|0.366214137748969|2.9168666898043583|-0.4019204984416499|0|1|True|1|1
54195|3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid|O=[N+]([O-])c1ccc(N=Nc2cc3cc(N=Nc4ccccc4)c(S(=O)(=O)O)cc3cc2S(=O)(=O)O)cc1|37|541.5230000000003|6.072200000000006|201.32|10|2|0.0|7|4|4|37|0|0.1212554445659296|0.3519397273633615|3.0573397377488964|-0.6616183834532838|0|1|True|1|1
54200|dipotassium;4-[3-(4-carboxylato-3-nitrophenyl)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]-2-nitrobenzoate|COc1ccc(C=C2C(=O)N(c3ccc(C(=O)[O-])c([N+](=O)[O-])c3)C(=O)N(c3ccc(C(=O)[O-])c([N+](=O)[O-])c3)C2=O)cc1|42|574.4140000000003|0.8219999999999997|233.46|12|0|0.0384615384615384|8|4|3|42|0|0.1573701356701645|0.3730428039563555|3.262349698959393|-0.7984132853100425|0|0|True|1|1
54201|4-[3-(4-carboxy-3-nitrophenyl)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]-2-nitrobenzoic acid|COc1ccc(C=C2C(=O)N(c3ccc(C(=O)O)c([N+](=O)[O-])c3)C(=O)N(c3ccc(C(=O)O)c([N+](=O)[O-])c3)C2=O)cc1|42|576.4300000000003|3.4914000000000014|227.8|10|2|0.0384615384615384|8|4|3|42|0|0.169890023393385|0.5302785508762968|2.808081682765062|-0.7438690713627523|0|0|True|1|1
54202|dipotassium;4-[3-(4-carboxylato-3-nitrophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]-2-nitrobenzoate|COc1ccc(C=C2C(=O)N(c3ccc(C(=O)[O-])c([N+](=O)[O-])c3)C(=O)N(c3ccc(C(=O)[O-])c([N+](=O)[O-])c3)C2=O)cc1OC|44|604.4400000000003|0.8305999999999998|242.69|13|0|0.074074074074074|9|4|3|44|0|0.1423244964307296|0.3152961946902852|3.309759747691441|-0.7250357338988294|0|0|True|1|1
54203|4-[3-(4-carboxy-3-nitrophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]-2-nitrobenzoic acid|COc1ccc(C=C2C(=O)N(c3ccc(C(=O)O)c([N+](=O)[O-])c3)C(=O)N(c3ccc(C(=O)O)c([N+](=O)[O-])c3)C2=O)cc1OC|44|606.4560000000002|3.5000000000000018|237.03|11|2|0.074074074074074|9|4|3|44|0|0.1536149375275058|0.4253510669097248|2.8745786229338446|-0.6729708024036886|0|0|True|1|1
54204|2-(8-methyl-5-oxo-6H-benzo[b][1]benzoxepin-3-yl)propanoic acid|Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)O)ccc1O2|22|296.32200000000006|3.714220000000001|63.60000000000001|3|1|0.2222222222222222|2|3|2|22|2|0.9171279599924048|0.5408530130780194|2.7956234016244004|0.3623440303007045|1|0|False|1|1
54206|4-[5-benzylidene-3-(4-carboxy-3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]-2-nitrobenzoic acid|O=C(O)c1ccc(N2C(=O)C(=Cc3ccccc3)C(=O)N(c3ccc(C(=O)O)c([N+](=O)[O-])c3)C2=O)cc1[N+](=O)[O-]|40|546.4040000000003|3.482800000000002|218.57|9|2|0.0|7|4|3|40|0|0.1889694941528039|0.3826194553924578|2.758551752735892|-0.780388193891185|0|0|True|1|1
54207|3-(4-bromo-3,5-dimethylphenyl)-1,1-dimethylurea|Cc1cc(NC(=O)N(C)C)cc(C)c1Br|15|271.158|3.159440000000002|32.34|1|1|0.3636363636363636|1|1|1|15|0|0.8356067614939111|0.200467368038746|2.185812408744745|-1.4563780437837863|1|0|False|1|1
54208|(4-phenoxyphenyl)urea|NC(=O)Nc1ccc(Oc2ccccc2)cc1|17|228.251|2.969500000000002|64.35000000000001|2|2|0.0|3|2|2|17|0|0.8477171236402221|0.4476323476251792|1.4614781987950298|-1.161783054488735|1|0|False|1|1
54210|(4-bromo-3-methylphenyl)urea|Cc1cc(NC(N)=O)ccc1Br|12|229.077|2.24812|55.12|1|2|0.125|1|1|1|12|0|0.7617593548542314|0.2199175399730986|1.8007877152539908|-1.9544564626199417|1|0|False|1|1
54219|2-(5-phenylpentyl)oxirane-2-carboxylic acid|O=C(O)C1(CCCCCc2ccccc2)CO1|17|234.295|2.6431000000000013|49.83|2|1|0.5|7|2|1|17|2|0.5825368302671033|0.3239734571600978|2.5404561912214536|0.8312531704539765|1|0|False|1|1
54221|2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid|O=C(O)C1(CCCCCc2ccc(Cl)cc2)CO1|18|268.74|3.2965000000000018|49.83|2|1|0.5|7|2|1|18|2|0.6097264938762927|0.3377759232667957|2.616987727680504|0.4912848746413667|1|0|False|1|1
54253|2-[[5-(2,2-diphenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid|O=C(O)CSc1nnc(CC(c2ccccc2)c2ccccc2)o1|24|340.40400000000005|3.6209000000000016|76.22|5|1|0.1666666666666666|7|3|3|24|0|0.6620824045313269|0.891855201199782|2.186167089704304|-1.115879157912125|1|0|False|1|1
54254|2-[[5-[2-(4-methoxyphenyl)-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid|COc1ccc(C(Cc2nnc(SCC(=O)O)o2)c2ccccc2)cc1|26|370.43000000000006|3.629500000000002|85.45|6|1|0.2105263157894736|8|3|3|26|2|0.6060340639782484|0.8248613474645942|2.654752252690713|-1.0967433433158766|1|0|False|1|1
54259|(2R,6S)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine;hydrochloride|CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1|23|317.517|4.662000000000004|12.47|2|0|0.7142857142857143|6|2|1|23|6|0.7562509669580477|0.2177927826933666|3.25401624448288|-0.8299187958980887|1|0|False|1|1
54260|(2S,6R)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine|CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1|23|317.517|4.662000000000004|12.47|2|0|0.7142857142857143|6|2|1|23|6|0.7562509669580477|0.2177927826933666|3.25401624448288|-0.8299187958980887|1|0|False|1|1
54264|N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]acetamide|CC(=O)Nc1cccc(OCCCN2CCN(c3ccccc3)CC2)c1|26|353.466|3.236100000000002|44.81|4|1|0.3809523809523809|7|3|2|26|0|0.776423488995495|0.7214440365300814|1.7969993275203393|-1.7877215283379535|1|0|False|1|1
54265|6-chloro-5-methylsulfonylpyrimidine-2,4-diamine|CS(=O)(=O)c1c(N)nc(N)nc1Cl|13|222.657|-0.3020999999999997|111.96|6|2|0.2|1|1|1|13|0|0.6311066449788653|0.3393003182266972|2.801207582176657|-1.215060231057223|1|0|False|1|1
54266|1-(3,4-dimethoxyphenyl)-2-(3,5-dimethyl-4-methylsulfanylphenoxy)propane-1,3-diol|COc1ccc(C(O)C(CO)Oc2cc(C)c(SC)c(C)c2)cc1OC|26|378.4900000000001|3.5158400000000025|68.15|6|2|0.4|8|2|2|26|4|0.6853253365200265|0.7637083915922681|3.2467061563452733|0.5470437325401307|1|0|False|1|1
54271|7,12-bis(hydroxymethyl)benzo[a]anthracene-3,4-diol|OCc1c2ccccc2c(CO)c2c1ccc1c(O)c(O)ccc12|24|320.344|3.5420000000000016|80.92|4|4|0.1|2|4|4|24|0|0.2586288252599903|0.4532944337387548|2.5253832564787064|0.8168229434030456|1|0|True|1|1
54272|7-(hydroxymethyl)-12-methylbenzo[a]anthracene-3,4-diol|Cc1c2ccccc2c(CO)c2ccc3c(O)c(O)ccc3c12|23|304.345|4.358120000000004|60.69|3|3|0.1|1|4|4|23|0|0.2780834491332652|0.4513338334457061|2.399891962322947|0.9473343447730564|1|0|True|1|1
54273|12-(hydroxymethyl)-7-methylbenzo[a]anthracene-3,4-diol|Cc1c2ccccc2c(CO)c2c1ccc1c(O)c(O)ccc12|23|304.345|4.358120000000004|60.69|3|3|0.1|1|4|4|23|0|0.2780834491332652|0.4513338334457061|2.3851852167608154|0.866580757971665|1|0|True|1|1
54274|but-2-enedioic acid;N-(1-methylpyrrolidin-2-ylidene)-N'-phenylmorpholine-4-carboximidamide|CN1CCCC1=NC(=Nc1ccccc1)N1CCOCC1|21|286.37900000000013|2.1304|40.43000000000001|2|0|0.5|1|3|1|21|0|0.5863819788725775|0.214664599494701|2.7318778636083483|-1.090860292185419|1|0|False|1|1
54275|N-(1-methylpyrrolidin-2-ylidene)-N'-phenylmorpholine-4-carboximidamide|CN1CCCC1=NC(=Nc1ccccc1)N1CCOCC1|21|286.37900000000013|2.1304|40.43000000000001|2|0|0.5|1|3|1|21|0|0.5863819788725775|0.214664599494701|2.7318778636083483|-1.090860292185419|1|0|False|1|1
54278|2-(quinolin-4-ylmethyl)guanidine|NC(N)=NCc1ccnc2ccccc12|15|200.245|1.0081999999999998|77.29|2|2|0.0909090909090909|2|2|2|15|0|0.560640881705689|0.3958789395178589|2.1617957306107147|0.05728001486448|1|0|False|1|1
54280|2-[(2-methylquinolin-4-yl)methyl]guanidine|Cc1cc(CN=C(N)N)c2ccccc2n1|16|214.27200000000005|1.31662|77.28999999999999|2|2|0.1666666666666666|2|2|2|16|0|0.5842589810408274|0.4040948520478177|2.2146130907329464|-0.306230440471225|1|0|False|1|1
54282|2-[(2-phenylquinolin-4-yl)methyl]guanidine|NC(N)=NCc1cc(-c2ccccc2)nc2ccccc12|21|276.343|2.675200000000001|77.29|2|2|0.0588235294117647|3|3|3|21|0|0.5700347764085839|0.5234918532450268|2.0521941878974914|-0.2967589251746571|1|0|False|1|1
54284|N'-phenylquinoline-4-carboximidamide|NC(=Nc1ccccc1)c1ccnc2ccccc12|19|247.301|3.2718000000000016|51.27|2|1|0.0|2|3|3|19|0|0.5578257410700526|0.4395439843342776|2.03043163583221|-0.8237464195452842|1|0|False|1|1
54285|[azaniumylidene-(6-methylquinolin-4-yl)methyl]-phenylazanium;dichloride|Cc1ccc2nccc(C(=[NH2+])[NH2+]c3ccccc3)c2c1|20|263.344|0.94402|55.09|1|2|0.0588235294117647|2|3|3|20|0|0.4034798519486923|0.3716105046344479|3.264789535444488|-0.6314589958274349|1|0|False|1|1
54286|6-methyl-N'-phenylquinoline-4-carboximidamide|Cc1ccc2nccc(C(N)=Nc3ccccc3)c2c1|20|261.32800000000003|3.580220000000001|51.27|2|1|0.0588235294117647|2|3|3|20|0|0.5659432856185619|0.4469488042334828|2.145569111041306|-0.9459174125999096|1|0|False|1|1
54287|[azaniumylidene-(6-bromo-2-methylquinolin-4-yl)methyl]-phenylazanium;dichloride|Cc1cc(C(=[NH2+])[NH2+]c2ccccc2)c2cc(Br)ccc2n1|21|342.24000000000007|1.7065200000000005|55.09|1|2|0.0588235294117647|2|3|3|21|0|0.4158201652133603|0.4095876436233573|3.3186597742783235|-0.8632257858732713|1|0|False|1|1
54288|6-bromo-2-methyl-N'-phenylquinoline-4-carboximidamide|Cc1cc(C(N)=Nc2ccccc2)c2cc(Br)ccc2n1|21|340.22400000000005|4.342720000000003|51.27|2|1|0.0588235294117647|2|3|3|21|0|0.5571734060003235|0.4861529835444499|2.240810543509092|-1.1627099923232471|1|0|False|1|1
54293|1-(decylsulfanylmethyl)-3-methylimidazol-3-ium;chloride|CCCCCCCCCCSCn1cc[n+](C)c1|18|269.478|4.144000000000004|8.809999999999999|2|0|0.8|11|1|1|18|0|0.432979988500199|0.1397994110901343|2.9045627632700217|-0.2196257186164444|1|0|False|1|1
54294|1-(decylsulfanylmethyl)-3-methylimidazol-3-ium|CCCCCCCCCCSCn1cc[n+](C)c1|18|269.478|4.144000000000004|8.809999999999999|2|0|0.8|11|1|1|18|0|0.432979988500199|0.1397994110901343|2.9045627632700217|-0.2196257186164444|1|0|False|1|1
54304|2-imidazol-1-yl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethanone|O=C(Cn1ccnc1)c1cccc2c1CCCC2|18|240.30599999999995|2.644800000000001|34.89|3|0|0.3333333333333333|3|3|2|18|0|0.7729692064191586|0.3973357095615463|2.29851470030251|-1.1062304678960058|1|0|False|1|1
54305|1-(4-chloronaphthalen-1-yl)-2-(1H-imidazol-1-ium-1-yl)ethanone;chloride|O=C(C[NH+]1C=CN=C1)c1ccc(Cl)c2ccccc12|19|271.72700000000003|2.0739|33.870000000000005|2|1|0.0666666666666666|3|3|2|19|2|0.8523139345227289|0.3939597290617573|3.964755371087232|-0.4615257769631999|1|0|False|1|1
54306|1-(4-chloronaphthalen-1-yl)-2-imidazol-1-ylethanone|O=C(Cn1ccnc1)c1ccc(Cl)c2ccccc12|19|270.719|3.572600000000002|34.89|3|0|0.0666666666666666|3|3|3|19|0|0.682093454511156|0.4541095269388631|2.110353838629411|-1.484027537239516|1|0|False|1|1
54307|tert-butyl-[2-(1H-indol-3-yl)-2-oxoethyl]azanium;chloride|CC(C)(C)[NH2+]CC(=O)c1c[nH]c2ccccc12|17|231.31900000000005|1.7124999999999997|49.47|1|2|0.3571428571428571|3|2|2|17|0|0.7762681209705506|0.3493416564662006|3.066143177585237|-0.3016678530359294|1|0|False|1|1
54308|2-(tert-butylamino)-1-(1H-indol-3-yl)ethanone|CC(C)(C)NCC(=O)c1c[nH]c2ccccc12|17|230.31100000000004|2.7387000000000006|44.89|2|2|0.3571428571428571|3|2|2|17|0|0.7962630110642915|0.4138463265467865|2.157723537650704|-0.6538084180873999|1|0|False|1|1
54311|(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)hydrazine|COc1cc2c(cc1OC)C(NN)=NCC2|16|221.26|0.4697999999999999|68.87|5|2|0.3636363636363636|2|2|1|16|0|0.5623925720912252|0.4152220012529299|2.624806936886793|0.1757384399361188|1|0|False|1|1
54312|(3S,5R,6R,7S)-4-oxaheptacyclo[11.10.2.02,8.03,5.010,24.015,20.021,25]pentacosa-1(24),2(8),9,11,13,15,17,19,21(25),22-decaene-6,7-diol|OC1c2cc3ccc4cc5ccccc5c5ccc(c2C2OC2C1O)c3c45|27|352.3890000000001|4.585000000000004|52.99|3|2|0.1666666666666666|0|7|5|27|8|0.2435386811035709|0.4009849138572413|3.7362262015321|1.2884745496396888|1|0|False|1|1
54314|1-(4-methoxyphenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]methanimine|COc1ccc(C=Nc2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1|28|371.4840000000001|4.772400000000004|28.07|4|0|0.2083333333333333|5|4|3|28|0|0.6047614260469412|0.5997294937412282|1.9729245048109487|-1.1377733452928178|1|0|True|1|1
54315|1-(2-methoxyphenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]methanimine|COc1ccccc1C=Nc1ccc(N2CCN(c3ccccc3)CC2)cc1|28|371.484|4.772400000000004|28.07|4|0|0.2083333333333333|5|4|3|28|0|0.6047614260469412|0.5997294937412282|2.010812920010208|-1.135054375545057|1|0|True|1|1
54316|1-(4-phenylmethoxyphenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]methanimine|C(=Nc1ccc(N2CCN(c3ccccc3)CC2)cc1)c1ccc(OCc2ccccc2)cc1|34|447.58200000000016|6.342800000000006|28.07|4|0|0.1666666666666666|7|5|4|34|0|0.3093985924314854|0.5577901386459261|2.077885164821208|-1.0801453560017675|0|1|True|1|1
54317|1-(4-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methanimine|COc1ccc(C=Nc2ccc(N3CCN(c4ccccc4C)CC3)cc2)cc1|29|385.51100000000014|5.0808200000000046|28.07|4|0|0.24|5|4|3|29|0|0.573406622362665|0.6064255461202953|2.052613156815344|-1.3752602576831692|0|0|True|1|1
54318|1-(2-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methanimine|COc1ccccc1C=Nc1ccc(N2CCN(c3ccccc3C)CC2)cc1|29|385.5110000000001|5.0808200000000046|28.07|4|0|0.24|5|4|3|29|0|0.573406622362665|0.6064255461202953|2.0896100798922657|-1.3726350455129173|0|0|True|1|1
54319|1-(4,5-dimethoxy-2-nitrophenyl)-N-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methanimine|COc1cc(C=Nc2ccc(N3CCN(c4ccccc4C)CC3)cc2)c([N+](=O)[O-])cc1OC|34|460.5340000000003|4.997620000000006|80.44|7|0|0.2692307692307692|7|4|3|34|0|0.2805033191965217|0.6734577672968541|2.3882440583230977|-1.372239738760691|1|1|True|1|1
54320|1-(2-methoxyphenyl)-N-[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methanimine|COc1ccccc1C=Nc1ccc(N2CCN(c3ccc(C)cc3)CC2)cc1|29|385.5110000000001|5.0808200000000046|28.07|4|0|0.24|5|4|3|29|0|0.573406622362665|0.6064255461202953|2.0649802156388724|-1.1499356097557791|0|0|True|1|1
54321|1-(3,5-dichlorophenyl)-N-[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methanimine|Cc1ccc(N2CCN(c3ccc(N=Cc4cc(Cl)cc(Cl)c4)cc3)CC2)cc1|29|424.3750000000002|6.379020000000006|18.84|3|0|0.2083333333333333|4|4|3|29|0|0.4528673681946738|0.4758496883697603|2.20820118525749|-1.348837285882824|0|0|True|1|1
54322|1-(4,5-dimethoxy-2-nitrophenyl)-N-[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methanimine|COc1cc(C=Nc2ccc(N3CCN(c4ccc(C)cc4)CC3)cc2)c([N+](=O)[O-])cc1OC|34|460.5340000000003|4.997620000000005|80.44|7|0|0.2692307692307692|7|4|3|34|0|0.2805033191965217|0.6734577672968541|2.3666611875855885|-1.153294698948691|1|1|True|1|1
54323|N-[2-(dimethylamino)ethyl]-1-methoxy-4-phenylisoquinoline-3-carboxamide|COc1nc(C(=O)NCCN(C)C)c(-c2ccccc2)c2ccccc12|26|349.4340000000001|3.2018000000000013|54.46|4|1|0.238095238095238|6|3|3|26|0|0.7424521014084103|0.8305297746124529|2.1877777223118944|-0.8684349567720232|1|0|False|1|1
54324|N-[3-(diethylamino)propyl]-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxamide|CCN(CC)CCCNC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C|29|391.51500000000016|3.667200000000003|54.34|4|1|0.3333333333333333|8|3|3|29|0|0.5963293404478743|0.8316261565171984|2.17606379581766|-0.9170841455202616|1|0|False|1|1
54327|1-(aziridin-1-yl)-2-(4-nitrophenoxy)ethanone|O=C(COc1ccc([N+](=O)[O-])cc1)N1CC1|16|222.2|0.8157999999999999|72.45|4|0|0.3|4|2|1|16|0|0.4291347819105016|0.3822564973994022|1.6515009229007784|-1.91621611494525|1|0|False|1|1
54329|1-(aziridin-1-yl)-2-naphthalen-1-yloxyethanone|O=C(COc1cccc2ccccc12)N1CC1|17|227.263|2.0608|29.31|2|0|0.2142857142857142|3|3|2|17|0|0.7510079573016167|0.304200850910391|1.556205671322502|-1.315709483239647|1|0|False|1|1
54332|benzyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium;chloride|Oc1cccc(C(O)C[NH2+]Cc2ccccc2)c1|18|244.314|1.1891999999999998|57.07|2|3|0.2|5|2|2|18|2|0.7396919492604838|0.4248251981591788|3.340955183301806|0.13780526216555|1|0|False|1|1
54333|3-[2-(benzylamino)-1-hydroxyethyl]phenol|Oc1cccc(C(O)CNCc2ccccc2)c1|18|243.306|2.2154|52.49|3|3|0.2|5|2|2|18|2|0.7543946689504699|0.5199503948539216|2.17335429572784|-0.3343307305946166|1|0|False|1|1
54335|1-[5-bromo-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone|CC(=O)c1cc(Br)ccc1OCC(O)CNC(C)C|19|330.22200000000004|2.3894|58.56|4|2|0.5|7|1|1|19|2|0.7539565507917175|0.5345196420683638|2.569097715801343|-0.6449346575895825|1|0|False|1|1
54336|1-[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone|CC(=O)c1cc(Br)ccc1OCCN1CCCC1|18|312.2070000000001|3.1263000000000014|29.54|3|0|0.5|5|2|1|18|0|0.7824763933716775|0.3162886782594108|1.881738502914992|-1.2464770334884057|1|0|False|1|1
54339|4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine|c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1|20|280.396|4.464700000000003|24.92|3|1|0.1176470588235294|5|3|3|20|0|0.7458277625591938|0.5472666884201745|1.6766919492375916|-1.5259925885352248|1|0|False|1|1
54342|6-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione|Cc1ccc2cccc3c2c1C(=O)OC3=O|16|212.20399999999995|2.458820000000001|43.370000000000005|3|0|0.0769230769230769|0|3|2|16|0|0.4973161846064291|0.3366355401652567|2.274745398425255|0.7605522549554187|1|0|False|1|1
54343|2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid|O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1|23|353.827|2.4881|83.47|3|2|0.1875|7|2|2|23|0|0.8006282967606466|0.6834226101210523|1.7704239075892172|-1.153914500774148|1|0|False|1|1
54346|3-chloro-2,2-bis(4-chlorophenyl)oxirane|Clc1ccc(C2(c3ccc(Cl)cc3)OC2Cl)cc1|18|299.584|4.832100000000002|12.53|1|0|0.1428571428571428|2|3|2|18|2|0.5712542500272242|0.2139377263909808|2.708992650757427|0.0402750916097999|1|0|False|1|1
54348|(2-amino-2-oxoethyl)-diethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium;chloride|CC[N+](CC)(CC(N)=O)CC(=O)Nc1c(C)cc(C)cc1C|22|306.43000000000006|1.89226|72.19|2|2|0.5294117647058824|7|1|1|22|0|0.7551460430711261|0.3741272636265548|2.820060757717261|-0.7216755510130136|1|0|False|1|1
54349|(2-amino-2-oxoethyl)-diethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium|CC[N+](CC)(CC(N)=O)CC(=O)Nc1c(C)cc(C)cc1C|22|306.43000000000006|1.89226|72.19|2|2|0.5294117647058824|7|1|1|22|0|0.7551460430711261|0.3741272636265548|2.820060757717261|-0.7216755510130136|1|0|False|1|1
54350|[2-(diethylamino)-2-oxoethyl]-diethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium;chloride|CCN(CC)C(=O)C[N+](CC)(CC)CC(=O)Nc1c(C)cc(C)cc1C|26|362.53800000000007|3.275360000000001|49.41|2|1|0.6190476190476191|9|1|1|26|0|0.6855329051068731|0.3188634787021272|2.83763550953055|-0.976540462309877|1|0|False|1|1
54351|[2-(diethylamino)-2-oxoethyl]-diethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium|CCN(CC)C(=O)C[N+](CC)(CC)CC(=O)Nc1c(C)cc(C)cc1C|26|362.53800000000007|3.275360000000001|49.41|2|1|0.6190476190476191|9|1|1|26|0|0.6855329051068731|0.3188634787021272|2.83763550953055|-0.976540462309877|1|0|False|1|1
54352|diethyl-bis[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium;chloride|CC[N+](CC)(CC(=O)Nc1c(C)cc(C)cc1C)CC(=O)Nc1c(C)cc(C)cc1C|31|424.6090000000002|4.970920000000005|58.2|2|2|0.4615384615384615|8|2|2|31|0|0.587883751899667|0.5588630380227091|2.715268989283114|-0.5025955324180903|1|0|False|1|1
54353|diethyl-bis[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium|CC[N+](CC)(CC(=O)Nc1c(C)cc(C)cc1C)CC(=O)Nc1c(C)cc(C)cc1C|31|424.6090000000002|4.970920000000005|58.2|2|2|0.4615384615384615|8|2|2|31|0|0.587883751899667|0.5588630380227091|2.715268989283114|-0.5025955324180903|1|0|False|1|1
54354|diethyl-[2-(2-methoxyanilino)-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium;chloride|CC[N+](CC)(CC(=O)Nc1ccccc1OC)CC(=O)Nc1c(C)cc(C)cc1C|30|412.5540000000002|4.054260000000003|67.42999999999999|3|2|0.4166666666666667|9|2|2|30|0|0.6106747701817057|0.6182718120390993|2.596488479267272|-0.8993322199056833|1|0|False|1|1
54355|diethyl-[2-(2-methoxyanilino)-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium|CC[N+](CC)(CC(=O)Nc1ccccc1OC)CC(=O)Nc1c(C)cc(C)cc1C|30|412.5540000000002|4.054260000000003|67.42999999999999|3|2|0.4166666666666667|9|2|2|30|0|0.6106747701817057|0.6182718120390993|2.596488479267272|-0.8993322199056833|1|0|False|1|1
54357|1-benzyl-5-bromoindole-2,3-dione|O=C1C(=O)N(Cc2ccccc2)c2ccc(Br)cc21|19|316.15400000000005|3.178600000000002|37.38|2|0|0.0666666666666666|2|3|2|19|0|0.7981578861382184|0.3324973491880651|1.7974027896783635|-0.9424807528418632|1|0|False|1|1
54359|18-(cyclopentylmethyl)-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene-4-carbonitrile|N#Cc1ccc2c(c1)C1=C(CCN(CC3CCCC3)CC1)c1ccccc1O2|28|370.496|5.860780000000006|36.260000000000005|3|0|0.4|2|5|2|28|0|0.6640576778794939|0.4272191952967881|2.609435533541255|-0.6456389602407607|0|0|False|1|1
54360|4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;hydrochloride|CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1|27|381.9070000000002|4.297500000000004|38.13|4|0|0.3636363636363636|3|4|3|27|2|0.6785525116077089|0.6031291751842162|2.67299826352661|-1.0647382783732149|1|0|False|1|1
54368|6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2-hydroxyethanesulfonic acid|COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1|24|325.37200000000007|2.10562|109.17|7|2|0.2352941176470588|4|3|3|24|0|0.7556422641252262|0.6763080724215789|2.520874595034796|-0.2342797760843457|1|0|False|1|1
54369|6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine|COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1|24|325.37200000000007|2.10562|109.17|7|2|0.2352941176470588|4|3|3|24|0|0.7556422641252262|0.6763080724215789|2.520874595034796|-0.2342797760843457|1|0|False|1|1
54375|(1R,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine|CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21|20|306.236|5.179600000000004|12.03|1|1|0.2941176470588235|2|3|2|20|4|0.8058613927728191|0.2545863119290363|2.9193484638696745|0.117693278680105|0|0|False|1|1
54376|10-(methylamino)indeno[1,2-b]quinolin-11-one|CNc1c2c(nc3ccccc13)-c1ccccc1C2=O|20|260.296|3.4879000000000016|41.99|3|1|0.0588235294117647|1|4|3|20|0|0.5693588967942067|0.4841937756498481|2.1349051853118617|-0.1391903276872299|1|0|True|1|1
54381|2-(3-bicyclo[3.1.0]hexanylamino)benzoic acid|O=C(O)c1ccccc1NC1CC2CC2C1|16|217.268|2.595200000000001|49.33|2|2|0.4615384615384615|3|3|1|16|4|0.8177532806601392|0.2956878185698364|2.885562520344788|-0.0073125465567374|1|0|False|1|1
54384|(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride|CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1|31|420.5280000000002|4.894080000000004|64.33|3|1|0.4615384615384615|4|4|2|31|4|0.7645771813481718|0.6882298816152559|3.56900498636109|-0.1172649262789903|1|1|False|1|1
54385|(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid|CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1|31|420.5280000000002|4.894080000000004|64.33|3|1|0.4615384615384615|4|4|2|31|4|0.7645771813481718|0.6882298816152559|3.56900498636109|-0.1172649262789903|1|1|False|1|1
54390|N-(3-chlorophenyl)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]benzamide|CN(C)CCNC(=O)CCN(C(=O)c1ccccc1)c1cccc(Cl)c1|26|373.884|3.0547000000000013|52.650000000000006|3|1|0.3|8|2|2|26|0|0.773322464095539|0.6354677142398119|2.041019795048488|-1.825977956799685|1|0|False|1|1
54392|N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(4-ethoxyphenyl)benzamide|CCOc1ccc(N(CCC(=O)NCCN(C)C)C(=O)c2ccccc2)cc1|28|383.4920000000001|2.8000000000000007|61.88|4|1|0.3636363636363636|10|2|2|28|0|0.685339809008328|0.6091180696777433|2.034810076308233|-1.600928571263743|1|0|False|1|1
54393|N-(3-chlorophenyl)-N-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]benzamide|CCN(CC)CCNC(=O)CCN(C(=O)c1ccccc1)c1cccc(Cl)c1|28|401.9380000000001|3.834900000000003|52.650000000000006|3|1|0.3636363636363636|10|2|2|28|0|0.657740546673994|0.5172171416424894|2.129763143494211|-1.8463943227620647|1|0|False|1|1
54395|N-(3-chlorophenyl)-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-4-methoxybenzamide|COc1ccc(C(=O)N(CCC(=O)NCCN(C)C)c2cccc(Cl)c2)cc1|28|403.9100000000001|3.0633000000000017|61.88|4|1|0.3333333333333333|9|2|2|28|0|0.6985766938848706|0.6934622701777725|2.093922929278049|-1.7367559444384215|1|0|False|1|1
54397|N-(3-chlorophenyl)-N-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-4-methoxybenzamide|CCN(CC)CCNC(=O)CCN(C(=O)c1ccc(OC)cc1)c1cccc(Cl)c1|30|431.96400000000017|3.8435000000000032|61.88000000000001|4|1|0.391304347826087|11|2|2|30|0|0.5867385615278007|0.6122408212081298|2.18248502174918|-1.7617593534940603|1|0|False|1|1
54399|2-chloro-N-[1-[2-(diethylamino)ethylamino]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)benzamide|CCOc1ccc(N(C(=O)c2ccccc2Cl)C(C)C(=O)NCCN(CC)CC)cc1|31|445.9910000000002|4.232000000000003|61.88|4|1|0.4166666666666667|11|2|2|31|2|0.561791609071303|0.6164758891341386|2.728421443573634|-1.5820412466243974|1|0|False|1|1
54400|2-[2-(N-benzoylanilino)acetyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)CN(C(=O)c1ccccc1)c1ccccc1|26|355.458|1.801300000000001|51.05|3|1|0.3333333333333333|9|2|2|26|0|0.6981096103482606|0.5437836391310161|2.9262492399834112|-1.009724419112192|1|0|False|1|1
54405|5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;(2R,3R)-2,3-dihydroxybutanedioic acid|Brc1c(NC2=NCCN2)ccc2nccnc12|17|292.14000000000004|1.7634|62.2|5|2|0.1818181818181818|1|3|2|17|0|0.8405283183567285|0.5972608011489865|2.8483911972251708|-0.6658933592443|1|0|False|1|1
54408|N',N'-diethyl-N-(2-methylphenyl)ethane-1,2-diamine|CCN(CC)CCNc1ccccc1C|15|206.33300000000003|2.7487200000000014|15.27|2|1|0.5384615384615384|6|1|1|15|0|0.7696387158636836|0.2394849319898518|1.753428723199523|-1.7931723917443934|1|0|False|1|1
54410|7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one|CCCNCC(O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1|26|353.41800000000006|3.199300000000002|71.69999999999999|5|2|0.2857142857142857|8|3|3|26|2|0.6086527783928969|0.8807382901757912|2.60437256038302|0.003675797362928|1|0|False|1|1
54415|2-benzyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-4,6-diol|COc1cc(C2c3ccc(O)cc3C(O)CN2Cc2ccccc2)cc(OC)c1OC|31|421.49300000000017|4.056600000000003|71.39|6|2|0.28|6|4|3|31|4|0.6256205368757375|0.900942938786443|3.167035405941511|0.2869278015795291|1|1|False|1|1
54417|1-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol|COc1cc(C2NCC(O)c3cc(O)ccc32)ccc1O|21|287.31500000000005|1.8324|81.95|5|4|0.25|2|3|2|21|4|0.6772907627536601|0.4574164291305906|3.2715358922865123|1.2782006553464471|1|0|False|1|1
54419|2-benzyl-3,4-dihydro-1H-isoquinoline-4,6-diol|Oc1ccc2c(c1)C(O)CN(Cc1ccccc1)C2|19|255.317|2.4414|43.7|3|2|0.25|2|3|2|19|2|0.8659381681400747|0.4774724727549619|2.5369475389193994|0.0967801325317316|1|0|False|1|1
54420|2-[4-(2-morpholin-4-ylethoxy)phenyl]isoindole-1,3-dione|O=C1c2ccccc2C(=O)N1c1ccc(OCCN2CCOCC2)cc1|26|352.39000000000016|2.1982|59.08|5|0|0.3|5|4|2|26|0|0.7723570924083274|0.6575809038337929|1.9512910279252|-1.4155354816564232|1|0|False|1|1
54421|2-[4-(3-morpholin-4-ylpropoxy)phenyl]isoindole-1,3-dione|O=C1c2ccccc2C(=O)N1c1ccc(OCCCN2CCOCC2)cc1|27|366.41700000000014|2.588300000000001|59.08|5|0|0.3333333333333333|6|4|2|27|0|0.5809605872364251|0.6747117794486654|1.977250596696834|-1.4056893888402593|1|0|False|1|1
54423|7-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride|Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O|33|472.6150000000002|0.5946000000000002|88.53|10|1|0.5217391304347826|9|4|3|33|2|0.3603148522213948|0.4549025696812561|3.030322839721734|-1.4396798054380635|1|0|False|1|1
54424|7-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O|33|472.6150000000002|0.5946000000000002|88.53|10|1|0.5217391304347826|9|4|3|33|2|0.3603148522213948|0.4549025696812561|3.030322839721734|-1.4396798054380635|1|0|False|1|1
54425|N-(thiophen-2-ylmethylideneamino)pyridine-4-carboxamide|O=C(NN=Cc1cccs1)c1ccncc1|16|231.28|1.907|54.35|4|1|0.0|3|2|2|16|0|0.647666144145976|0.6035843863371178|2.140848639014454|-2.772978943225313|1|0|False|1|1
54426|phenyl-(3-phenyl-1,2,4-triazol-1-yl)methanone|O=C(c1ccccc1)n1cnc(-c2ccccc2)n1|19|249.273|2.6336000000000004|47.78|4|0|0.0|2|3|3|19|0|0.7010793484737871|0.5140501949750772|1.947757734733308|-1.1886090404343683|1|0|False|1|1
54427|1-phenyl-2-(3-phenyl-1,2,4-triazol-1-yl)ethanone|O=C(Cn1cnc(-c2ccccc2)n1)c1ccccc1|20|263.3|2.828000000000001|47.78|4|0|0.0625|4|3|3|20|0|0.6799402700724765|0.5953498444317897|1.8794881552349825|-1.3990652356297|1|0|False|1|1
54428|[3-[2-(butoxycarbonylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride|CCCCOC(=O)Nc1ccccc1OCC(O)C[NH2+]C(C)C|23|325.4290000000001|1.7466999999999997|84.4|4|3|0.5882352941176471|10|1|1|23|2|0.5722423430098628|0.3758168208839527|3.315748132354731|-0.7648920914827291|1|0|False|1|1
54430|[3-[2-(butoxycarbonylamino)phenoxy]-2-hydroxypropyl]-tert-butylazanium;chloride|CCCCOC(=O)Nc1ccccc1OCC(O)C[NH2+]C(C)(C)C|24|339.45600000000013|2.136799999999999|84.4|4|3|0.6111111111111112|9|1|1|24|2|0.6018955520759268|0.4294288116172787|3.327105804979308|-0.7315569924923028|1|0|False|1|1
54432|[3-[3-(butoxycarbonylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride|CCCCOC(=O)Nc1cccc(OCC(O)C[NH2+]C(C)C)c1|23|325.42900000000003|1.7467|84.4|4|3|0.5882352941176471|10|1|1|23|2|0.5722423430098628|0.3758168208839527|3.3110188054316536|-0.846783265244916|1|0|False|1|1
54434|[3-[3-(butoxycarbonylamino)phenoxy]-2-hydroxypropyl]-tert-butylazanium;chloride|CCCCOC(=O)Nc1cccc(OCC(O)C[NH2+]C(C)(C)C)c1|24|339.4560000000001|2.1368|84.4|4|3|0.6111111111111112|9|1|1|24|2|0.6018955520759269|0.4294288116172787|3.322519790993293|-0.8100360340143986|1|0|False|1|1
54436|[3-[4-(butoxycarbonylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride|CCCCOC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)cc1|23|325.42900000000003|1.7466999999999997|84.4|4|3|0.5882352941176471|10|1|1|23|2|0.5722423430098628|0.3758168208839527|3.252895247739346|-0.6520841741953073|1|0|False|1|1
54438|[3-[4-(butoxycarbonylamino)phenoxy]-2-hydroxypropyl]-tert-butylazanium;chloride|CCCCOC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)(C)C)cc1|24|339.4560000000001|2.1368|84.4|4|3|0.6111111111111112|9|1|1|24|2|0.6018955520759269|0.4294288116172787|3.2661575532310554|-0.623449405091857|1|0|False|1|1
54441|N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(2-methylphenyl)benzamide|CCN(CC)CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1C|29|400.5190000000001|4.009420000000003|51.24000000000001|5|0|0.4347826086956521|10|2|2|29|0|0.6031538753439241|0.5186995985672971|2.2217774215212263|-1.0894984442229965|1|0|False|1|1
54442|diethyl-[2-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-carbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1c(O)c(OC)c2occc2c1OC|24|338.3800000000001|1.2370999999999994|82.57000000000001|6|2|0.4705882352941176|8|2|2|24|0|0.7048475340812158|0.7188741088289063|3.633129307486522|0.9179986549213872|1|0|False|1|1
54450|2-[4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid|O=C(O)CN1C(=O)NC(=Cc2ccc(Cl)cc2)C1=O|19|280.66700000000003|1.3173|86.71000000000001|3|2|0.0833333333333333|3|2|1|19|0|0.6456095518814016|0.4040127192029742|2.1604377009209674|-1.0416561360098051|1|0|False|1|1
54453|2,2-bis(4-methylanilino)-1-phenylethanone|Cc1ccc(NC(Nc2ccc(C)cc2)C(=O)c2ccccc2)cc1|25|330.43100000000004|5.036440000000003|41.13|3|2|0.1363636363636363|6|3|3|25|0|0.4914651102187239|0.6658332511509838|1.9751127746381805|-0.6183655422262319|0|0|False|1|1
54458|3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-chloro-1H-indole|CCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1|20|288.8220000000001|4.710500000000004|19.03|1|1|0.4117647058823529|4|3|2|20|0|0.8630467639999654|0.3145915910994815|2.330100145524064|-0.8571130650953801|1|0|False|1|1
54459|2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole|c1ccc2c(c1)OCC(C1=NCCN1)O2|15|204.229|0.8280999999999994|42.85|4|1|0.3636363636363636|1|3|1|15|2|0.7363733909281086|0.3307275039672042|3.101876189723275|0.1319988812819267|1|0|False|1|1
54462|3-(3-aminopropanoyl)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione|NCCC(=O)N1C(=O)CN(N=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O|27|409.2290000000001|2.726900000000001|109.21|6|1|0.1764705882352941|5|3|2|27|0|0.6034359760235504|0.7567537784945966|2.8909173464534064|-1.0535878650886594|1|0|False|1|1
54467|[2-(butylamino)-2-oxoethyl]-(7-chloroquinolin-4-yl)azanium;chloride|CCCCNC(=O)C[NH2+]c1ccnc2cc(Cl)ccc12|20|292.79|1.9994000000000005|58.6|2|2|0.3333333333333333|6|2|2|20|0|0.8002091814818408|0.5086099125828449|3.096255876363098|-0.9618067649747296|1|0|False|1|1
54468|N-butyl-2-[(7-chloroquinolin-4-yl)amino]acetamide|CCCCNC(=O)CNc1ccnc2cc(Cl)ccc12|20|291.78200000000004|3.216400000000001|54.02|3|2|0.3333333333333333|6|2|2|20|0|0.8036300000230222|0.6200511145207434|1.9821627589541908|-1.6651713648858304|1|0|False|1|1
54469|[2-(tert-butylamino)-2-oxoethyl]-(7-chloroquinolin-4-yl)azanium;chloride|CC(C)(C)NC(=O)C[NH2+]c1ccnc2cc(Cl)ccc12|20|292.79|1.9978000000000005|58.6|2|2|0.3333333333333333|3|2|2|20|0|0.9089050146325156|0.4668272274195691|3.23785481637046|-1.0541949211195305|1|0|False|1|1
54470|N-tert-butyl-2-[(7-chloroquinolin-4-yl)amino]acetamide|CC(C)(C)NC(=O)CNc1ccnc2cc(Cl)ccc12|20|291.78200000000004|3.214800000000001|54.02|3|2|0.3333333333333333|3|2|2|20|0|0.912821269862794|0.5691219824861511|2.1131317394473825|-1.7186352677156311|1|0|False|1|1
54472|5-(2-hydroxy-3-iodopropyl)-5-phenyl-1,3-diazinane-2,4,6-trione|O=C1NC(=O)C(CC(O)CI)(c2ccccc2)C(=O)N1|20|388.16100000000006|0.4764|95.5|4|3|0.3076923076923077|4|2|1|20|2|0.397323898423897|0.4817526692303573|3.32553495022688|0.1581305467940549|1|0|False|1|1
54473|4-bromo-N-(2-methylbut-3-yn-2-yl)benzamide|C#CC(C)(C)NC(=O)c1ccc(Br)cc1|15|266.138|2.590700000000001|29.1|1|1|0.25|2|1|1|15|0|0.8188968207743464|0.2077024025071496|2.18609927265007|-1.0433889573455866|1|0|False|1|1
54474|4-fluoro-N-(2-methylbut-3-yn-2-yl)benzamide|C#CC(C)(C)NC(=O)c1ccc(F)cc1|15|205.232|1.9673|29.1|1|1|0.25|2|1|1|15|0|0.7346491526137952|0.1934056989609096|2.1021881188039178|-1.3740390839042536|1|0|False|1|1
54475|N-(2-methylbut-3-yn-2-yl)-4-propan-2-ylbenzamide|C#CC(C)(C)NC(=O)c1ccc(C(C)C)cc1|17|229.323|2.9516000000000018|29.1|1|1|0.4|3|1|1|17|0|0.7932116850690268|0.2165900382313656|2.1504665818405577|-0.851775182750794|1|0|False|1|1
54476|N-pyridin-4-yl-2H-chromene-3-carboxamide|O=C(Nc1ccncc1)C1=Cc2ccccc2OC1|19|252.273|2.4961|51.22|3|1|0.0666666666666666|2|3|2|19|0|0.8929764722349176|0.4893265273588913|2.1808527896783634|-1.047868217872242|1|0|False|1|1
54477|3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide|CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC|22|371.2750000000001|2.680400000000001|50.80000000000001|4|1|0.5625|6|2|1|22|2|0.835602403925724|0.5339220446139532|2.7516198707290656|-0.6828908914306772|1|0|False|1|1
54479|12-methylbenzo[a]anthracene-3,9-diol|Cc1c2ccc(O)cc2cc2ccc3cc(O)ccc3c12|21|274.319|4.865820000000004|40.46|2|2|0.0526315789473684|0|4|4|21|0|0.3547015021773452|0.3428962271188981|2.259687466586016|0.6252907023805143|1|0|False|1|1
54480|7-methylbenzo[a]anthracene-3,9-diol|Cc1c2cc(O)ccc2cc2c1ccc1cc(O)ccc12|21|274.319|4.865820000000004|40.46|2|2|0.0526315789473684|0|4|4|21|0|0.3547015021773452|0.3428962271188981|2.2014620819706305|0.6127123748650859|1|0|False|1|1
54539|1,3-dimethyl-6-nitrophenanthrene|Cc1cc(C)c2ccc3ccc([N+](=O)[O-])cc3c2c1|19|251.285|4.518040000000003|43.14|2|0|0.125|1|3|3|19|0|0.3623509800248895|0.3312388730990971|1.949657942073138|-0.7577067612288471|1|0|False|1|1
54540|1-methyl-3-nitrochrysene|Cc1cc([N+](=O)[O-])cc2c1ccc1c3ccccc3ccc21|22|287.31800000000004|5.362820000000004|43.14|2|0|0.0526315789473684|1|4|4|22|0|0.2684268063762505|0.3051366188201442|1.975039840703241|-0.66404099195955|0|0|False|1|1
54543|1-methyl-3-nitroanthracene|Cc1cc([N+](=O)[O-])cc2cc3ccccc3cc12|18|237.258|4.209620000000002|43.14|2|0|0.0666666666666666|1|3|3|18|0|0.3612187216259191|0.326175880229192|1.9660642947701952|-0.7998047408851723|1|0|False|1|1
54544|1-methyl-3-nitrophenanthrene|Cc1cc([N+](=O)[O-])cc2c1ccc1ccccc12|18|237.258|4.209620000000003|43.14|2|0|0.0666666666666666|1|3|3|18|0|0.3612187216259191|0.326175880229192|1.8537991363991533|-0.8174040065001167|1|0|False|1|1
54545|1,4-dimethyl-2-nitroanthracene|Cc1cc([N+](=O)[O-])c(C)c2cc3ccccc3cc12|19|251.28500000000005|4.518040000000003|43.14|2|0|0.125|1|3|3|19|0|0.3623509800248895|0.3312388730990971|2.1040216576028907|-0.5869529137523211|1|0|False|1|1
54546|3,4,5-trimethoxy-N-[[6-[[(3,4,5-trimethoxybenzoyl)amino]methyl]pyridin-2-yl]methyl]benzamide|COc1cc(C(=O)NCc2cccc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC|38|525.5580000000003|2.9932000000000016|126.47000000000004|9|2|0.2962962962962963|12|3|3|38|0|0.3669169350138985|0.4237040948228937|2.3417101838013057|-0.5692648008656026|0|0|False|1|1
54551|6-nitronaphthalene-1,4-dione|O=C1C=CC(=O)c2cc([N+](=O)[O-])ccc21|15|203.153|1.5299999999999998|77.28|4|0|0.0|1|2|1|15|0|0.5117891182938284|0.3118252948332956|2.2540460643949114|-0.1600681147718|1|0|True|1|1
54553|1-methyl-2,3,9,9a-tetrahydroindeno[2,3-b]pyridin-9-ol|CN1CCC=C2c3ccccc3C(O)C21|15|201.269|1.8211|23.47|2|1|0.3846153846153846|0|3|1|15|4|0.6918079124276043|0.1958325749447332|3.5006226557502824|1.190797586678673|1|0|False|1|1
54558|4-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]benzoic acid|Nc1nc(O)c(Cc2ccc(C(=O)O)cc2)c(=O)[nH]1|19|261.237|0.3466999999999998|129.3|5|4|0.0833333333333333|3|2|2|19|0|0.6303313528909451|0.4240963781433866|2.268972908021558|-0.2818400644182473|1|0|False|1|1
54562|(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline|CCCN1CCCC2Cc3[nH]ncc3CC21|16|219.332|1.9989|31.92|2|1|0.7692307692307693|2|3|1|16|4|0.8247267604213178|0.2405314329198209|3.52827741396181|-0.4811720764718749|1|0|False|1|1
54567|3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1|23|305.425|4.168800000000003|21.06|3|0|0.25|6|3|3|23|0|0.6813399359465477|0.4579836718800222|1.947530358507704|-1.198009241313909|1|0|False|1|1
54568|dimethyl-[2-(7-oxobenzo[c]fluoren-5-yl)oxyethyl]azanium;chloride|C[NH+](C)CCOc1cc2c(c3ccccc13)-c1ccccc1C2=O|24|318.3960000000001|2.5745000000000013|30.74|2|1|0.1904761904761904|4|4|3|24|0|0.6268471712071038|0.4718927160763662|2.856213405996707|0.3963201257033875|1|0|False|1|1
54569|5-[2-(dimethylamino)ethoxy]benzo[c]fluoren-7-one|CN(C)CCOc1cc2c(c3ccccc13)-c1ccccc1C2=O|24|317.3880000000001|3.991600000000002|29.54|3|0|0.1904761904761904|4|4|3|24|0|0.5698008790072052|0.4840679022219216|2.0471244427860054|0.0226936227298041|1|0|False|1|1
54570|3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethyl]azanium|CC[NH+](CC)CCOC(=O)C1Oc2ccccc2OC1c1ccccc1|26|356.44200000000006|2.0356|49.2|4|1|0.3809523809523809|7|3|2|26|4|0.7715867372359116|0.7315948376823707|3.8935463036908864|0.330870487266327|1|0|False|1|1
54573|N',N'-diethyl-N-[[(2S,3S)-3-phenyl-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethane-1,2-diamine|CCN(CC)CCNCC1Oc2ccccc2OC1c1ccccc1|25|340.46700000000004|3.499100000000002|33.730000000000004|4|1|0.4285714285714285|8|3|2|25|4|0.7459332822953559|0.6415872923428199|3.004406271689432|0.1025486239166439|1|0|False|1|1
54576|(3R,5S,6R,7S)-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol|OC1c2ccc3c(ccc4ccccc43)c2C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.4944906125645137|1.3975291542597428|1|0|False|1|1
54577|(3S,5R,6R,7S)-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol|OC1c2ccc3c(ccc4ccccc43)c2C2OC2C1O|21|278.307|2.840800000000002|52.99|3|2|0.2222222222222222|0|5|3|21|8|0.4908991874831261|0.5063122901609906|3.4944906125645137|1.3975291542597428|1|0|False|1|1
54578|pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-one|O=C1c2c(ccc3ccccc23)-c2cccc3cccc1c23|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3806096039025778|0.1952051147691215|1.926647854228177|0.2626664887023501|0|0|False|1|1
54585|5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid|O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1|26|357.3220000000001|2.7103|148.65|6|4|0.1176470588235294|7|2|2|26|0|0.5597716953028343|0.4710097291672601|2.294956412540584|-0.5004448446203|1|0|True|1|1
54588|N-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methyl]-N-ethylethanamine|CCN(CC)Cc1oc2ccc(Cl)cc2c1-c1ccccc1|22|313.82800000000003|5.595000000000005|16.380000000000003|2|0|0.2631578947368421|5|3|3|22|0|0.609738096236114|0.3539872619748589|2.161167313230713|-0.6403491319011227|0|0|False|1|1
54589|N-[(5-bromo-3-phenyl-1-benzofuran-2-yl)methyl]-N-ethylethanamine|CCN(CC)Cc1oc2ccc(Br)cc2c1-c1ccccc1|22|358.2790000000001|5.704100000000005|16.380000000000003|2|0|0.2631578947368421|5|3|3|22|0|0.5813353797139734|0.3694312357977944|2.2148222582856576|-0.4710166237978953|0|0|False|1|1
54591|N-(2-benzyl-1-methylcyclopentyl)formamide|CC1(NC=O)CCCC1Cc1ccccc1|16|217.312|2.533900000000001|29.1|1|1|0.5|4|2|1|16|4|0.7714560598547385|0.2246104072289781|3.4038330889066595|1.4090930552134442|1|0|False|1|1
54598|2-[2,3-dichloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenoxy]acetic acid|O=C(O)COc1ccc(C=CC(=O)c2cccs2)c(Cl)c1Cl|22|357.21400000000006|4.414400000000002|63.6|4|1|0.0666666666666666|6|2|2|22|0|0.6142825992474541|0.7861449699025198|2.413972789721436|-0.9642547602343272|1|0|False|1|1
54600|[4-[(4-chlorobenzoyl)amino]-4-phenylbutyl]-dimethylazanium;chloride|C[NH+](C)CCCC(NC(=O)c1ccc(Cl)cc1)c1ccccc1|23|331.8670000000001|2.7358|33.54|1|2|0.3157894736842105|7|2|2|23|2|0.8033521586897813|0.3879367019678571|3.079004264011536|-0.7176716648871653|1|0|False|1|1
54601|4-chloro-N-[4-(dimethylamino)-1-phenylbutyl]benzamide|CN(C)CCCC(NC(=O)c1ccc(Cl)cc1)c1ccccc1|23|330.85900000000004|4.152900000000003|32.34|2|1|0.3157894736842105|7|2|2|23|2|0.8266412683025061|0.4577813599431594|2.225065092413903|-1.0905508263682395|1|0|False|1|1
54602|[4-[(4-aminobenzoyl)amino]-4-phenylbutyl]-dimethylazanium;chloride|C[NH+](C)CCCC(NC(=O)c1ccc(N)cc1)c1ccccc1|23|312.437|1.6646000000000003|59.56|2|3|0.3157894736842105|7|2|2|23|2|0.6811534305774327|0.4683002730292333|3.1788435539523645|-0.434895897187761|1|0|False|1|1
54603|4-amino-N-[4-(dimethylamino)-1-phenylbutyl]benzamide|CN(C)CCCC(NC(=O)c1ccc(N)cc1)c1ccccc1|23|311.42900000000003|3.081700000000001|58.36|3|2|0.3157894736842105|7|2|2|23|2|0.772620832446421|0.6420124638327086|2.324904382354731|-0.8077750586688347|1|0|False|1|1
54604|dimethyl-[4-[(3-nitrobenzoyl)amino]-4-phenylbutyl]azanium;chloride|C[NH+](C)CCCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1|25|342.41900000000004|1.9906|76.67999999999999|3|2|0.3157894736842105|8|2|2|25|2|0.568885796101819|0.6514451514128466|3.207654307096001|-0.9827606517124322|1|0|False|1|1
54605|N-[4-(dimethylamino)-1-phenylbutyl]-3-nitrobenzamide|CN(C)CCCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1|25|341.41100000000006|3.407700000000002|75.48|4|1|0.3157894736842105|8|2|2|25|2|0.5896113517280187|0.7566562133128962|2.414710790612485|-1.3258094802750202|1|0|False|1|1
54606|N-[4-(dimethylamino)-1-phenylbutyl]acetamide;hydrochloride|CC(=O)NC(CCCN(C)C)c1ccccc1|17|234.343|2.2056000000000004|32.34|2|1|0.5|6|1|1|17|2|0.8181509176751576|0.2893004840338863|2.285517934265643|-0.7609166046913235|1|0|False|1|1
54607|N-[4-(dimethylamino)-1-phenylbutyl]acetamide|CC(=O)NC(CCCN(C)C)c1ccccc1|17|234.343|2.2056000000000004|32.34|2|1|0.5|6|1|1|17|2|0.8181509176751576|0.2893004840338863|2.285517934265643|-0.7609166046913235|1|0|False|1|1
54608|2-pyrido[3,2-c]pyridazin-3-yl-1-pyrrolidin-1-ylethanone|O=C(Cc1cc2ncccc2nn1)N1CCCC1|18|242.28199999999995|1.1897|58.98|4|0|0.3846153846153846|2|3|2|18|0|0.7933469534119559|0.475818811133724|2.308792203930956|-1.453448664743617|1|0|False|1|1
54609|2-(1,2,4-benzotriazin-3-yl)-N-propylacetamide|CCCNC(=O)Cc1nnc2ccccc2n1|17|230.271|1.0934999999999997|67.77000000000001|4|1|0.3333333333333333|4|2|2|17|0|0.8534210701216318|0.6499361136304465|2.185140365200054|-1.545850804092047|1|0|True|1|1
54614|(3R,4R)-12-methyl-3,4-dihydrobenzo[a]anthracene-3,4-diol|Cc1c2ccccc2cc2ccc3c(c12)C=CC(O)C3O|21|276.335|3.7225200000000034|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6142795458989966|0.3870607903061246|3.360393819274779|1.1926157918460856|1|0|False|1|1
54615|N'-(6,8-dioxopyrimido[4,5-e][1,2,4]triazin-2-yl)pyridine-4-carbohydrazide;dihydrate|O=C(NNn1cnc2nc(=O)[nH]c(=O)c-2n1)c1ccncc1|22|300.238|-1.8901|147.54999999999995|9|3|0.0|3|3|1|22|0|0.4754549219173149|0.2355818003793343|3.2925299505933507|-1.1871902668930003|0|0|False|1|1
54616|N'-(6,8-dioxopyrimido[4,5-e][1,2,4]triazin-2-yl)pyridine-4-carbohydrazide|O=C(NNn1cnc2nc(=O)[nH]c(=O)c-2n1)c1ccncc1|22|300.238|-1.8901|147.54999999999995|9|3|0.0|3|3|1|22|0|0.4754549219173149|0.2355818003793343|3.2925299505933507|-1.1871902668930003|0|0|False|1|1
54617|2-(5,7-dimethyl-6,8-dioxopyrimido[4,5-e][1,2,4]triazin-3-yl)propanedinitrile|Cn1c(=O)c2nnc(C(C#N)C#N)nc2n(C)c1=O|19|257.213|-1.4470400000000003|130.24999999999997|9|0|0.3|1|2|2|19|0|0.6103909352048328|0.2640522055793393|3.175398264791486|-1.2575813305655057|1|0|False|1|1
54618|2-[4-[[ethylazaniumylidene(phenyl)methyl]amino]phenoxy]ethyl-di(propan-2-yl)azanium;dibromide|CC[NH+]=C(Nc1ccc(OCC[NH+](C(C)C)C(C)C)cc1)c1ccccc1|27|369.55300000000005|1.7263000000000022|39.67|1|3|0.4347826086956521|9|2|2|27|0|0.4653166166230575|0.321920725510016|3.579484463862313|-0.5369666745485704|1|0|False|1|1
54619|N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-ethylbenzenecarboximidamide|CCN=C(Nc1ccc(OCCN(C(C)C)C(C)C)cc1)c1ccccc1|27|367.537|5.0628000000000055|36.86000000000001|3|1|0.4347826086956521|9|2|2|27|0|0.4968940072948047|0.5160513749432811|2.330803694631543|-1.112059805100274|0|0|False|1|1
54621|N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-prop-2-enylbenzenecarboximidamide|C=CCN=C(Nc1ccc(OCCN(C(C)C)C(C)C)cc1)c1ccccc1|28|379.54800000000006|5.228900000000006|36.86000000000001|3|1|0.375|10|2|2|28|0|0.348855571965783|0.4653288276538845|2.4902556459284853|-0.9925817128364428|0|0|False|1|1
54622|2-[4-[[benzylazaniumylidene(phenyl)methyl]amino]phenoxy]ethyl-di(propan-2-yl)azanium;dichloride|CC(C)[NH+](CCOc1ccc(NC(=[NH+]Cc2ccccc2)c2ccccc2)cc1)C(C)C|32|431.62400000000014|2.9066000000000027|39.67|1|3|0.3214285714285714|10|3|3|32|0|0.3412417986503242|0.3345707662432959|3.4136548862086453|-0.4652850620939812|1|0|False|1|1
54623|N'-benzyl-N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]benzenecarboximidamide|CC(C)N(CCOc1ccc(NC(=NCc2ccccc2)c2ccccc2)cc1)C(C)C|32|429.6080000000001|6.243100000000006|36.86|3|1|0.3214285714285714|10|3|3|32|0|0.3059463432619205|0.526435360270587|2.309853046743763|-0.9325549270620752|0|0|False|1|1
54624|2-[4-[anilino(phenyl)methylidene]azaniumylphenoxy]ethyl-di(propan-2-yl)azanium;dibromide|CC(C)[NH+](CCOc1ccc([NH+]=C(Nc2ccccc2)c2ccccc2)cc1)C(C)C|31|417.59700000000015|3.0381000000000027|39.67|1|3|0.2962962962962963|9|3|3|31|0|0.3699605239511577|0.3723060316671012|3.540662735581656|-0.4562129068618192|1|0|False|1|1
54625|N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide|CC(C)N(CCOc1ccc(N=C(Nc2ccccc2)c2ccccc2)cc1)C(C)C|31|415.5810000000001|6.374600000000006|36.86|3|1|0.2962962962962963|9|3|3|31|0|0.3255932821999847|0.5845223996034564|2.2889999870941864|-1.1336299071853682|0|0|False|1|1
54626|2-[4-[anilino(phenyl)methylidene]azaniumylphenyl]sulfanylethyl-di(propan-2-yl)azanium;dibromide|CC(C)[NH+](CCSc1ccc([NH+]=C(Nc2ccccc2)c2ccccc2)cc1)C(C)C|31|433.6650000000001|3.751400000000003|30.44|1|3|0.2962962962962963|9|3|3|31|0|0.2726556587665421|0.3526658388022717|3.649540177241119|-0.6379998147377871|1|0|False|1|1
54627|N'-[4-[2-[di(propan-2-yl)amino]ethylsulfanyl]phenyl]-N-phenylbenzenecarboximidamide|CC(C)N(CCSc1ccc(N=C(Nc2ccccc2)c2ccccc2)cc1)C(C)C|31|431.64900000000017|7.087900000000007|27.63|3|1|0.2962962962962963|9|3|3|31|0|0.2226095221499063|0.5450591903723689|2.437057376895398|-1.3169056090604971|0|0|False|1|1
54628|2-[3-[[phenyl(phenylazaniumylidene)methyl]amino]phenoxy]ethyl-di(propan-2-yl)azanium;dichloride|CC(C)[NH+](CCOc1cccc(NC(=[NH+]c2ccccc2)c2ccccc2)c1)C(C)C|31|417.59700000000015|3.038100000000002|39.67|1|3|0.2962962962962963|9|3|3|31|0|0.3699605239511577|0.3723060316671012|3.570651326765752|-0.5898996625824967|1|0|False|1|1
54629|N-[3-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-phenylbenzenecarboximidamide|CC(C)N(CCOc1cccc(NC(=Nc2ccccc2)c2ccccc2)c1)C(C)C|31|415.5810000000001|6.374600000000006|36.86|3|1|0.2962962962962963|9|3|3|31|0|0.3255932821999847|0.5845223996034564|2.328855129704385|-1.25660582097411|0|0|False|1|1
54630|2-[2-[anilino(phenyl)methylidene]azaniumylphenoxy]ethyl-di(propan-2-yl)azanium;dichloride|CC(C)[NH+](CCOc1ccccc1[NH+]=C(Nc1ccccc1)c1ccccc1)C(C)C|31|417.59700000000015|3.038100000000002|39.67|1|3|0.2962962962962963|9|3|3|31|0|0.3699605239511577|0.3723060316671012|3.5325946284079297|-0.3749908347505192|1|0|False|1|1
54631|N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide|CC(C)N(CCOc1ccccc1N=C(Nc1ccccc1)c1ccccc1)C(C)C|31|415.5810000000001|6.374600000000006|36.86|3|1|0.2962962962962963|9|3|3|31|0|0.3255932821999847|0.5845223996034564|2.3540364607329067|-1.0038940219558743|0|0|False|1|1
54632|3-[4-[anilino(phenyl)methylidene]azaniumylphenoxy]propyl-di(propan-2-yl)azanium;dibromide|CC(C)[NH+](CCCOc1ccc([NH+]=C(Nc2ccccc2)c2ccccc2)cc1)C(C)C|32|431.62400000000014|3.428200000000003|39.67|1|3|0.3214285714285714|10|3|3|32|0|0.2614904353455761|0.3357153593247584|3.528162578516338|-0.4533463746217624|1|0|False|1|1
54633|N'-[4-[3-[di(propan-2-yl)amino]propoxy]phenyl]-N-phenylbenzenecarboximidamide|CC(C)N(CCCOc1ccc(N=C(Nc2ccccc2)c2ccccc2)cc1)C(C)C|32|429.6080000000002|6.764700000000007|36.86|3|1|0.3214285714285714|10|3|3|32|0|0.2195763682720309|0.5239032778028836|2.320964585205301|-1.0814846646565126|0|0|False|1|1
54634|2-[4-[anilino(phenyl)methylidene]azaniumylphenoxy]ethyl-dimethylazanium;dibromide|C[NH+](C)CCOc1ccc([NH+]=C(Nc2ccccc2)c2ccccc2)cc1|27|361.4890000000001|1.480900000000003|39.67|1|3|0.1739130434782608|7|3|3|27|0|0.4406848462185831|0.4070339357802481|3.4470426122761904|-0.4573762475439593|1|0|False|1|1
54635|N'-[4-[2-(dimethylamino)ethoxy]phenyl]-N-phenylbenzenecarboximidamide|CN(C)CCOc1ccc(N=C(Nc2ccccc2)c2ccccc2)cc1|27|359.47300000000007|4.817400000000004|36.86|3|1|0.1739130434782608|7|3|3|27|0|0.4854197310591205|0.6555103585997832|2.0553183669013126|-1.1826868570376632|1|0|False|1|1
54636|2-[4-[anilino(phenyl)methylidene]azaniumylphenoxy]ethyl-dibutylazanium;dichloride|CCCC[NH+](CCCC)CCOc1ccc([NH+]=C(Nc2ccccc2)c2ccccc2)cc1|33|445.65100000000007|3.821500000000002|39.67|1|3|0.3448275862068966|13|3|3|33|0|0.2764877844666789|0.3262064302970338|3.6436347012268273|-0.4154579891816938|1|0|False|1|1
54637|N'-[4-[2-(dibutylamino)ethoxy]phenyl]-N-phenylbenzenecarboximidamide|CCCCN(CCCC)CCOc1ccc(N=C(Nc2ccccc2)c2ccccc2)cc1|33|443.6350000000001|7.158000000000008|36.86|3|1|0.3448275862068966|13|3|3|33|0|0.2248924233338086|0.5055972638936387|2.284957302337057|-1.1457161768624216|0|0|False|1|1
54638|3-[4-[anilino(phenyl)methylidene]azaniumylphenoxy]propyl-dibutylazanium;dichloride|CCCC[NH+](CCCC)CCCOc1ccc([NH+]=C(Nc2ccccc2)c2ccccc2)cc1|34|459.67800000000005|4.2116000000000025|39.67|1|3|0.3666666666666666|14|3|3|34|0|0.191981328174284|0.3279721725981752|3.633846784730709|-0.4196010853467027|1|0|False|1|1
54639|N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide|CCCCN(CCCC)CCCOc1ccc(N=C(Nc2ccccc2)c2ccccc2)cc1|34|457.662|7.548100000000009|36.86|3|1|0.3666666666666666|14|3|3|34|0|0.1542116932363955|0.5043898163338911|2.313679707807632|-1.0529847695292325|0|0|False|1|1
54640|2-[4-[anilino(phenyl)methylidene]azaniumylphenoxy]ethyl-benzyl-methylazanium;dibromide|C[NH+](CCOc1ccc([NH+]=C(Nc2ccccc2)c2ccccc2)cc1)Cc1ccccc1|33|437.5870000000001|3.051300000000004|39.67|1|3|0.1379310344827586|9|4|4|33|2|0.2782626987371485|0.3333405050920002|3.7947155448889074|-0.4387287994218757|1|0|False|1|1
54641|N'-[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide|CN(CCOc1ccc(N=C(Nc2ccccc2)c2ccccc2)cc1)Cc1ccccc1|33|435.57100000000014|6.387800000000006|36.86|3|1|0.1379310344827586|9|4|4|33|0|0.244511370263928|0.5233844501625681|2.141718753404397|-1.2630724520817247|0|1|False|1|1
54642|[anilino(phenyl)methylidene]-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]azanium;dibromide|c1ccc(NC(=[NH+]c2ccc(OCC[NH+]3CCOCC3)cc2)c2ccccc2)cc1|30|403.52600000000007|1.251500000000002|48.900000000000006|2|3|0.24|7|4|3|30|0|0.4111811847776246|0.5295075383077328|3.740289417353576|-0.58602425373477|1|0|False|1|1
54643|N'-[4-(2-morpholin-4-ylethoxy)phenyl]-N-phenylbenzenecarboximidamide|c1ccc(NC(=Nc2ccc(OCCN3CCOCC3)cc2)c2ccccc2)cc1|30|401.5100000000001|4.5880000000000045|46.09|4|1|0.24|7|4|3|30|0|0.4646966381641447|0.8336432671721097|2.151664801968959|-1.4168388723802368|1|1|False|1|1
54644|[anilino(phenyl)methylidene]-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]azanium;dibromide|c1ccc(NC(=[NH+]c2ccc(OCC[NH+]3CCCCC3)cc2)c2ccccc2)cc1|30|401.5540000000001|2.4052000000000007|39.67|1|3|0.2692307692307692|7|4|3|30|0|0.4203170144347086|0.4262523558608494|3.7036478788920366|-0.4813597604935398|1|0|False|1|1
54645|N-phenyl-N'-[4-(2-piperidin-1-ylethoxy)phenyl]benzenecarboximidamide|c1ccc(NC(=Nc2ccc(OCCN3CCCCC3)cc2)c2ccccc2)cc1|30|399.53800000000007|5.741700000000005|36.86000000000001|3|1|0.2692307692307692|7|4|3|30|0|0.4064080115762578|0.6756183331740591|2.1012848019689603|-1.2609693671910736|0|0|False|1|1
54646|2-[4-[(4-methoxyanilino)-phenylmethylidene]azaniumylphenoxy]ethyl-di(propan-2-yl)azanium;dichloride|COc1ccc(NC(=[NH+]c2ccc(OCC[NH+](C(C)C)C(C)C)cc2)c2ccccc2)cc1|33|447.62300000000016|3.046700000000002|48.89999999999999|2|3|0.3214285714285714|10|3|3|33|0|0.3307790551092163|0.4265049647912437|3.5258454643833907|-0.4491575349489817|1|0|False|1|1
54647|N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-(4-methoxyphenyl)benzenecarboximidamide|COc1ccc(NC(=Nc2ccc(OCCN(C(C)C)C(C)C)cc2)c2ccccc2)cc1|33|445.60700000000014|6.383200000000007|46.09|4|1|0.3214285714285714|10|3|3|33|0|0.290356541601678|0.6515218786147773|2.340760521666532|-1.0855189594953458|0|0|False|1|1
54648|3-[4-[(4-methoxyanilino)-phenylmethylidene]azaniumylphenoxy]propyl-di(propan-2-yl)azanium;dichloride|COc1ccc(NC(=[NH+]c2ccc(OCCC[NH+](C(C)C)C(C)C)cc2)c2ccccc2)cc1|34|461.65000000000015|3.4368000000000025|48.89999999999999|2|3|0.3448275862068966|11|3|3|34|0|0.2329594415330327|0.4161523565921571|3.518421377910725|-0.4466671331910706|1|0|False|1|1
54649|N'-[4-[3-[di(propan-2-yl)amino]propoxy]phenyl]-N-(4-methoxyphenyl)benzenecarboximidamide|COc1ccc(NC(=Nc2ccc(OCCCN(C(C)C)C(C)C)cc2)c2ccccc2)cc1|34|459.6340000000001|6.773300000000007|46.09|4|1|0.3448275862068966|11|3|3|34|0|0.1951455561404766|0.6318892429305434|2.3734500852858247|-1.0378561120473062|0|0|False|1|1
54650|2-[4-[[(4-chlorophenyl)azaniumylidene-phenylmethyl]amino]phenoxy]ethyl-di(propan-2-yl)azanium;dichloride|CC(C)[NH+](CCOc1ccc(NC(=[NH+]c2ccc(Cl)cc2)c2ccccc2)cc1)C(C)C|32|452.04200000000014|3.691500000000002|39.67|1|3|0.2962962962962963|9|3|3|32|0|0.3427436008520351|0.379430304933287|3.566469603765336|-0.6573119277108561|1|0|False|1|1
54651|N'-(4-chlorophenyl)-N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]benzenecarboximidamide|CC(C)N(CCOc1ccc(NC(=Nc2ccc(Cl)cc2)c2ccccc2)cc1)C(C)C|32|450.0260000000001|7.028000000000007|36.86|3|1|0.2962962962962963|9|3|3|32|0|0.2811912220991782|0.5895753650380949|2.342315926673198|-1.3135596467742945|0|0|False|1|1
54652|3-[4-[[(4-chlorophenyl)azaniumylidene-phenylmethyl]amino]phenoxy]propyl-di(propan-2-yl)azanium;dichloride|CC(C)[NH+](CCCOc1ccc(NC(=[NH+]c2ccc(Cl)cc2)c2ccccc2)cc1)C(C)C|33|466.0690000000001|4.081600000000003|39.67|1|3|0.3214285714285714|10|3|3|33|0|0.2396729699329437|0.3405286782177806|3.5552891632377266|-0.6484383503614363|1|0|False|1|1
54653|N'-(4-chlorophenyl)-N-[4-[3-[di(propan-2-yl)amino]propoxy]phenyl]benzenecarboximidamide|CC(C)N(CCCOc1ccc(NC(=Nc2ccc(Cl)cc2)c2ccccc2)cc1)C(C)C|33|464.05300000000017|7.418100000000008|36.86|3|1|0.3214285714285714|10|3|3|33|0|0.1929013812494055|0.5252096259121544|2.3737762336141586|-1.25754214675877|0|0|False|1|1
54654|2-[4-[(3,4-dichloroanilino)-phenylmethylidene]azaniumylphenoxy]ethyl-di(propan-2-yl)azanium;dichloride|CC(C)[NH+](CCOc1ccc([NH+]=C(Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1)C(C)C|33|486.48700000000014|4.344900000000004|39.67|1|3|0.2962962962962963|9|3|3|33|0|0.3111212374914474|0.3826058347276043|3.626840549120205|-0.7651731555166483|1|0|False|1|1
54655|N-(3,4-dichlorophenyl)-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]benzenecarboximidamide|CC(C)N(CCOc1ccc(N=C(Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1)C(C)C|33|484.4710000000002|7.681400000000008|36.86|3|1|0.2962962962962963|9|3|3|33|0|0.2500038945800997|0.5869097797987372|2.4290127575569294|-1.401534580063012|0|0|False|1|1
54656|2-[4-[[(4-fluorophenyl)azaniumylidene-phenylmethyl]amino]phenoxy]ethyl-di(propan-2-yl)azanium;dibromide|CC(C)[NH+](CCOc1ccc(NC(=[NH+]c2ccc(F)cc2)c2ccccc2)cc1)C(C)C|32|435.58700000000016|3.177200000000001|39.67|1|3|0.2962962962962963|9|3|3|32|0|0.3569249702455732|0.3761037358116128|3.5703982597247625|-0.7275261971667624|1|0|False|1|1
54657|N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide|CC(C)N(CCOc1ccc(NC(=Nc2ccc(F)cc2)c2ccccc2)cc1)C(C)C|32|433.57100000000014|6.513700000000006|36.86|3|1|0.2962962962962963|9|3|3|32|0|0.3085095494249421|0.5893557906659157|2.3462445826326235|-1.3837739162302003|0|0|False|1|1
54658|2-[4-[phenyl-[3-(trifluoromethyl)anilino]methylidene]azaniumylphenoxy]ethyl-di(propan-2-yl)azanium;dibromide|CC(C)[NH+](CCOc1ccc([NH+]=C(Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)C(C)C|35|485.59400000000016|4.056900000000003|39.67|1|3|0.3214285714285714|9|3|3|35|0|0.3161257482648767|0.3824123869641135|3.6444102951284174|-0.7953966851490973|1|0|False|1|1
54659|N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide|CC(C)N(CCOc1ccc(N=C(Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)C(C)C|35|483.57800000000015|7.393400000000008|36.86|3|1|0.3214285714285714|9|3|3|35|0|0.2545940980912422|0.5903043295306433|2.5076961664000024|-1.3953945997213832|0|0|False|1|1
54660|2-[4-[anilino-(4-chlorophenyl)methylidene]azaniumylphenoxy]ethyl-di(propan-2-yl)azanium;dichloride|CC(C)[NH+](CCOc1ccc([NH+]=C(Nc2ccccc2)c2ccc(Cl)cc2)cc1)C(C)C|32|452.04200000000014|3.691500000000004|39.67|1|3|0.2962962962962963|9|3|3|32|0|0.3427436008520351|0.379430304933287|3.5661287753629693|-0.6670141447431063|1|0|False|1|1
54661|4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide|CC(C)N(CCOc1ccc(N=C(Nc2ccccc2)c2ccc(Cl)cc2)cc1)C(C)C|32|450.0260000000002|7.028000000000007|36.86|3|1|0.2962962962962963|9|3|3|32|0|0.2811912220991782|0.5895753650380949|2.3419750982708294|-1.3232618638065443|0|0|False|1|1
54662|2-[4-[anilino-(4-methoxyphenyl)methylidene]azaniumylphenoxy]ethyl-di(propan-2-yl)azanium;dichloride|COc1ccc(C(Nc2ccccc2)=[NH+]c2ccc(OCC[NH+](C(C)C)C(C)C)cc2)cc1|33|447.6230000000003|3.0467000000000013|48.89999999999999|2|3|0.3214285714285714|10|3|3|33|0|0.3307790551092162|0.4265049647912437|3.525515513483227|-0.4585657454044968|1|0|False|1|1
54663|N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-4-methoxy-N-phenylbenzenecarboximidamide|COc1ccc(C(=Nc2ccc(OCCN(C(C)C)C(C)C)cc2)Nc2ccccc2)cc1|33|445.6070000000001|6.383200000000007|46.09|4|1|0.3214285714285714|10|3|3|33|0|0.2903565416016782|0.6515218786147773|2.340430570766369|-1.094927169950861|0|0|False|1|1
54664|2-[4-[anilino(phenylazaniumylidene)methyl]phenyl]ethyl-di(propan-2-yl)azanium;dichloride|CC(C)[NH+](CCc1ccc(C(Nc2ccccc2)=[NH+]c2ccccc2)cc1)C(C)C|30|401.5980000000001|3.2018000000000013|30.44|0|3|0.2962962962962963|8|3|3|30|0|0.3928636856427077|0.3498299574835811|3.5457402223625207|-0.3451699761235266|1|0|False|1|1
54665|4-[2-[di(propan-2-yl)amino]ethyl]-N,N'-diphenylbenzenecarboximidamide|CC(C)N(CCc1ccc(C(=Nc2ccccc2)Nc2ccccc2)cc1)C(C)C|30|399.5820000000001|6.538300000000007|27.63|2|1|0.2962962962962963|8|3|3|30|0|0.343967725945294|0.4943492848114663|2.2754280577829125|-1.0314669235129268|0|0|False|1|1
54666|N'-[4-[2-(N-methylanilino)ethoxy]phenyl]-N-phenylbenzenecarboximidamide|CN(CCOc1ccc(N=C(Nc2ccccc2)c2ccccc2)cc1)c1ccccc1|32|421.5440000000001|6.392200000000006|36.86|3|1|0.1071428571428571|8|4|4|32|0|0.2644290045663338|0.5846554639963298|2.166214535918204|-1.2527944237201534|0|1|False|1|1
54668|(2R,3aS,7aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21|31|430.5450000000004|2.7733000000000008|95.94|5|2|0.625|9|3|1|31|10|0.5851031637925748|0.5222974388981505|3.611827716069936|0.1032257969727323|1|0|False|1|1
54669|(3-methoxy-4-nitrosophenyl)-phenyldiazene|COc1cc(N=Nc2ccccc2)ccc1N=O|18|241.25000000000003|4.508500000000002|63.38|5|0|0.0769230769230769|4|2|2|18|0|0.5835443404456649|0.5864413842644444|2.5040707514357017|-0.7985530875523557|1|0|True|1|1
54670|(2,5-dimethoxy-4-nitrophenyl)-phenyldiazene|COc1cc([N+](=O)[O-])c(OC)cc1N=Nc1ccccc1|21|287.27500000000003|4.027400000000003|86.32000000000001|6|0|0.1428571428571428|5|2|2|21|0|0.4716775314764611|0.5958780653501171|2.2686858629354294|-1.0336827364665475|1|0|True|1|1
54671|(2-methoxy-4-nitrosophenyl)-phenyldiazene|COc1cc(N=O)ccc1N=Nc1ccccc1|18|241.25000000000003|4.508500000000002|63.38|5|0|0.0769230769230769|4|2|2|18|0|0.5835443404456649|0.5864413842644444|2.497065130133926|-0.7664405174360224|1|0|True|1|1
54674|6-(1-phenylprop-1-enyl)-1-propan-2-ylsulfonylbenzimidazol-2-amine|CC=C(c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1|25|355.4630000000001|3.6564000000000014|77.97999999999999|5|1|0.2105263157894736|4|3|3|25|0|0.7746083822407752|0.8771383881546693|2.584639196042863|-0.531323149015|1|0|False|1|1
54677|3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene|c1cc2c3c(c[nH]c3c1)CC1NCCOC21|16|214.268|1.7534999999999996|37.05|2|2|0.3846153846153846|0|4|2|16|4|0.700762555012954|0.3159760927254021|3.580027904960173|0.8925325910354689|1|0|False|1|1
54679|6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene|CCCN1CCOC2c3cccc4[nH]cc(c34)CC21|19|256.349|2.875900000000001|28.26|2|1|0.5|2|4|2|19|4|0.8945999346230005|0.3467822249823309|3.3794399115978964|0.2770294757490895|1|0|False|1|1
54681|1-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)cinnolin-4-one|COc1cc2c(cc1OC)C(n1ncc(=O)c3ccccc31)OC2=O|25|338.3190000000001|2.131|79.65|7|0|0.1666666666666666|3|4|3|25|2|0.6808132650129404|0.562865283875182|3.036429063325687|-0.1951227632094119|1|0|False|1|1
54682|1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6,7-dimethoxycinnolin-4-one|COc1cc2c(=O)cnn(C3OC(=O)c4c3ccc(OC)c4OC)c2cc1OC|29|398.3710000000002|2.1482|98.11|9|0|0.25|5|4|3|29|2|0.603220774098682|0.4825818568564168|3.164747479620072|-0.0678587650712862|1|0|False|1|1
54694|1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium;chloride|COc1ccc(CCC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1OC|26|356.4420000000001|1.7796|50.890000000000015|4|1|0.3809523809523809|7|3|2|26|0|0.821684986645875|0.7346224383228958|2.9195413397755114|0.2494259069272845|1|0|False|1|1
54695|1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline|COc1ccc(CCC2=NCCc3cc(OC)c(OC)cc32)cc1OC|26|355.4340000000001|3.6990000000000025|49.28|5|0|0.3809523809523809|7|3|2|26|0|0.7598380869100325|0.6450568419690245|2.3362384291726013|0.4344347499001307|1|0|False|1|1
54696|4-[benzoyl-[[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)amino]methyl]amino]butanoic acid|O=C(O)CCCN(CN(CCO)C1=NCCN1)C(=O)c1ccccc1|25|348.403|0.2046000000000017|105.47|6|3|0.4705882352941176|9|2|1|25|0|0.5509049675649494|0.3900678721214933|2.840466404107305|-0.5641019407127199|1|0|False|1|1
54697|4-[benzoyl-[[4,5-dihydro-1H-imidazol-2-yl(3-hydroxypropyl)amino]methyl]amino]butanoic acid|O=C(O)CCCN(CN(CCCO)C1=NCCN1)C(=O)c1ccccc1|26|362.43|0.5947000000000013|105.47|6|3|0.5|10|2|1|26|0|0.5264047356309576|0.3560079088565376|2.855366287800459|-0.4930336005710768|1|0|False|1|1
54698|4-[benzoyl-[[4,5-dihydro-1H-imidazol-2-yl(1-hydroxybutyl)amino]methyl]amino]butanoic acid|CCCC(O)N(CN(CCCC(=O)O)C(=O)c1ccccc1)C1=NCCN1|27|376.4570000000001|1.3307999999999998|105.47|6|3|0.5263157894736842|10|2|1|27|2|0.532214288354669|0.3661543465936465|3.462454943688554|-0.3494490240069184|1|0|False|1|1
54699|4-[benzoyl-[[4,5-dihydro-1H-imidazol-2-yl(2-hydroxybutyl)amino]methyl]amino]butanoic acid|CCC(O)CN(CN(CCCC(=O)O)C(=O)c1ccccc1)C1=NCCN1|27|376.4570000000001|0.983199999999999|105.47|6|3|0.5263157894736842|10|2|1|27|2|0.5259498297188107|0.3634509035261907|3.35636972101649|-0.447952297395659|1|0|False|1|1
54700|4-[benzoyl-[[cyclohexyl(4,5-dihydro-1H-imidazol-2-yl)amino]methyl]amino]butanoic acid|O=C(O)CCCN(CN(C1=NCCN1)C1CCCCC1)C(=O)c1ccccc1|28|386.49600000000015|2.545|85.24000000000001|5|2|0.5714285714285714|8|3|1|28|0|0.6708773084496804|0.5787077189065547|2.822135749790869|-0.6201045203154819|1|0|False|1|1
54701|4-[benzoyl-[[cyclopentyl(4,5-dihydro-1H-imidazol-2-yl)amino]methyl]amino]butanoic acid|O=C(O)CCCN(CN(C1=NCCN1)C1CCCC1)C(=O)c1ccccc1|27|372.4690000000001|2.1549|85.24000000000001|5|2|0.55|8|3|1|27|0|0.6832274251479418|0.5694654285073361|2.829134245861692|-0.6301850773272035|1|0|False|1|1
54702|2-[2-(diethylamino)ethyl]-5-methoxybenzo[de]isoquinoline-1,3-dione|CCN(CC)CCN1C(=O)c2cccc3cc(OC)cc(c23)C1=O|24|326.39600000000013|2.786200000000001|49.85|4|0|0.3684210526315789|6|3|2|24|0|0.7660768429754629|0.6047087660514578|2.205064491705288|-0.8013087744082208|1|0|False|1|1
54703|5-butoxy-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione|CCCCOc1cc2c3c(cccc3c1)C(=O)N(CCN(CC)CC)C2=O|27|368.4770000000002|3.956500000000003|49.85|4|0|0.4545454545454545|9|3|2|27|0|0.4965809633225185|0.5430018727905511|2.2885820347125154|-0.8499395917697888|1|0|False|1|1
54704|N-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]benzamide|Cc1c(NC(=O)CNC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C|27|364.4050000000001|1.8529200000000003|85.13000000000002|5|2|0.15|5|3|3|27|0|0.7245674050324793|0.8983325452974387|1.956325354550572|-1.6152104260734743|1|0|False|1|1
54705|N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]benzamide|Cc1c(NC(=O)C(C)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C|28|378.4320000000001|2.2414200000000006|85.13000000000002|5|2|0.1904761904761904|5|3|3|28|2|0.7140420769535145|0.9143088060589122|2.4401289587772883|-1.4442178289756182|1|0|False|1|1
54706|N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]benzamide|CCC(NC(=O)c1ccccc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O|29|392.4590000000001|2.631520000000001|85.13|5|2|0.2272727272727272|6|3|3|29|2|0.6762778622278037|0.9363249555352836|2.5405833770559703|-1.2746245705632315|1|0|False|1|1
54707|N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide|Cc1c(NC(=O)C(NC(=O)c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C|30|406.4860000000001|2.8775200000000014|85.13000000000002|5|2|0.2608695652173913|6|3|3|30|2|0.6601195994925235|0.9475452384219504|2.508404165752083|-1.3454114641756634|1|0|False|1|1
54708|N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxohexan-2-yl]benzamide|CCCCC(NC(=O)c1ccccc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O|31|420.5130000000002|3.4117200000000016|85.13|5|2|0.2916666666666667|8|3|3|31|2|0.5856354684571056|0.9252289070486732|2.557314997333428|-1.1138650164760553|1|0|False|1|1
54709|N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-methyl-1-oxopentan-2-yl]benzamide|Cc1c(NC(=O)C(CC(C)C)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C|31|420.51300000000015|3.2676200000000017|85.13000000000002|5|2|0.2916666666666667|7|3|3|31|2|0.6152207282141818|0.9561970579418084|2.5714173290834736|-1.152062696159768|1|0|False|1|1
54710|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide|Cc1c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C|30|404.42600000000016|2.10762|93.41000000000004|6|1|0.1818181818181818|4|4|3|30|2|0.6742339156306012|0.8287450223754269|2.664231783917052|-1.4638460796235768|1|0|False|1|1
54711|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)butanamide|CCC(C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N1C(=O)c2ccccc2C1=O|31|418.4530000000002|2.497720000000001|93.41|6|1|0.217391304347826|5|4|3|31|2|0.6445094819287541|0.8609910450278996|2.7880742163822223|-1.342425728512413|1|0|False|1|1
54712|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide|Cc1c(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C|32|432.4800000000002|2.7437200000000006|93.41000000000004|6|1|0.25|5|4|3|32|2|0.6276321331475749|0.8694988138427606|2.827719183944666|-1.2386525447442471|1|0|False|1|1
54713|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide|Cc1c(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C|36|480.5240000000002|3.330420000000002|93.41000000000004|6|1|0.1428571428571428|6|5|4|36|2|0.4286228551277009|0.7915124132456789|2.784269682645105|-1.1589354486561498|1|0|False|1|1
54714|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-iodobenzamide|Cc1c(NC(=O)c2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C|24|433.2490000000001|3.3413200000000014|56.03|4|1|0.1111111111111111|3|3|3|24|0|0.6447979002083291|0.8155774918201453|2.043335215011833|-1.839770372733992|1|0|False|1|1
54715|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-iodo-N-propan-2-ylbenzamide|Cc1c(N(C(=O)c2ccccc2I)C(C)C)c(=O)n(-c2ccccc2)n1C|27|475.3300000000002|4.1442200000000025|47.24|4|0|0.238095238095238|4|3|3|27|0|0.5329696965448658|0.7032763500843042|2.495145920257979|-1.3452455120352338|1|0|False|1|1
54716|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-iodo-N-propan-2-ylbenzamide|Cc1c(N(C(=O)c2cccc(I)c2)C(C)C)c(=O)n(-c2ccccc2)n1C|27|475.3300000000002|4.1442200000000025|47.24|4|0|0.238095238095238|4|3|3|27|0|0.5329696965448658|0.7032763500843042|2.501676065788125|-1.5828197129299744|1|0|False|1|1
54717|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-iodo-N-propan-2-ylbenzamide|Cc1c(N(C(=O)c2ccc(I)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C|27|475.3300000000002|4.1442200000000025|47.24|4|0|0.238095238095238|4|3|3|27|0|0.5329696965448658|0.7032763500843042|2.461941346453406|-1.493525007372493|1|0|False|1|1
54718|5-acetyl-1-(morpholin-4-ylmethyl)-3,3-diphenylindol-2-one|CC(=O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)C(=O)N2CN1CCOCC1|32|426.5160000000003|3.859900000000003|49.85000000000001|4|0|0.2592592592592592|5|5|3|32|0|0.5816294014880121|0.7182169802491737|2.4306907746540016|-0.8143316660654217|1|0|False|1|1
54719|5-methoxy-3,3-diphenyl-1-(piperidin-1-ylmethyl)indol-2-one|COc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)C(=O)N2CN1CCCCC1|31|412.5330000000004|4.819600000000005|32.78|3|0|0.2962962962962963|5|5|3|31|0|0.6023549064969326|0.5521418968020185|2.313402435639592|-0.6409892462666578|1|1|False|1|1
54725|2-(4-indazol-2-ylphenyl)acetic acid|O=C(O)Cc1ccc(-n2cc3ccccc3n2)cc1|19|252.273|2.6526000000000014|55.12|3|1|0.0666666666666666|3|3|3|19|0|0.7792477338744856|0.5919649092116183|1.9341653071608813|-1.1428985983208155|1|0|False|1|1
54726|2-(3-chloro-4-indazol-2-ylphenyl)acetic acid|O=C(O)Cc1ccc(-n2cc3ccccc3n2)c(Cl)c1|20|286.718|3.306000000000002|55.12|3|1|0.0666666666666666|3|3|3|20|0|0.8035170048925849|0.6173348376150836|2.142571665836781|-1.1785059132638245|1|0|False|1|1
54727|4-(4-indazol-2-ylphenyl)butanoic acid|O=C(O)CCCc1ccc(-n2cc3ccccc3n2)cc1|21|280.327|3.432800000000002|55.12|3|1|0.1764705882352941|5|3|3|21|0|0.7786212678752609|0.663109550264201|1.960950303912624|-0.9011165944709474|1|0|False|1|1
54728|2-(4-indazol-2-ylphenyl)butanoic acid|CCC(C(=O)O)c1ccc(-n2cc3ccccc3n2)cc1|21|280.327|3.6037000000000017|55.12|3|1|0.1764705882352941|4|3|3|21|2|0.7940075800906629|0.6475508659289582|2.5599482298130667|-1.087668936838233|1|0|False|1|1
54729|3-(4-indazol-2-ylphenyl)butan-2-one|CC(=O)C(C)c1ccc(-n2cc3ccccc3n2)cc1|20|264.328|3.718000000000002|34.89|3|0|0.1764705882352941|3|3|3|20|2|0.7223264771342681|0.4514479693414396|2.606107125420108|-0.94527255796349|1|0|False|1|1
54730|4-indazol-2-ylbenzoic acid|O=C(O)c1ccc(-n2cc3ccccc3n2)cc1|18|238.246|2.723700000000001|55.12|3|1|0.0|2|3|3|18|0|0.7463929512319812|0.5402786336901356|1.852505366820317|-1.2223416451428055|1|0|False|1|1
54731|2-indazol-2-ylbenzonitrile|N#Cc1ccccc1-n1cc2ccccc2n1|17|219.247|2.8971800000000005|41.61|3|0|0.0|1|3|3|17|0|0.6310752068356977|0.3863252311100911|2.135009658763632|-1.5337365526990945|1|0|False|1|1
54736|4-hydroxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide|CN1CCCCC1CCc1ccccc1NC(=O)c1ccc(O)cc1|25|338.4510000000001|4.061400000000004|52.57000000000001|3|2|0.3809523809523809|5|3|2|25|2|0.8642086830534202|0.643687358398697|2.446831230172924|-0.6117533705111119|1|0|False|1|1
54737|4-hydroxy-3-methoxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide|COc1cc(C(=O)Nc2ccccc2CCC2CCCCN2C)ccc1O|27|368.47700000000015|4.070000000000004|61.8|4|2|0.4090909090909091|6|3|2|27|2|0.8068012080672688|0.800981140541762|2.538856005784353|-0.5127975034613295|1|0|False|1|1
54738|2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid|CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O|19|261.281|1.0709|91.65|4|2|0.3846153846153846|3|2|1|19|2|0.8509465344191465|0.4543688863842651|3.142871471457452|0.2675578170052054|1|0|False|1|1
54739|2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid|CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O|23|311.341|2.2241|91.65|4|2|0.2941176470588235|3|3|2|23|2|0.9088995557748596|0.6914901833407318|3.025409876860225|0.1292087999045391|1|0|False|1|1
54740|5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid|CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1|21|289.335|1.6333000000000002|91.65|4|2|0.4666666666666667|4|2|1|21|2|0.8809371073535404|0.4994327693113485|3.295429383659221|0.3003361128245382|1|0|False|1|1
54742|5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine|CN1CCN(C2=Nc3ccccc3Sc3nccn32)CC1|21|299.4030000000001|2.1309|36.66|6|0|0.3333333333333333|0|4|2|21|0|0.7465947802988857|0.3965202448719845|2.8157676899110786|-1.3013975311659476|1|0|False|1|1
54743|3-(4-chlorophenyl)-1-methoxy-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]urea|CON(COC1OC(CO)C(O)C(O)C1O)C(=O)Nc1ccc(Cl)cc1|26|392.792|-0.4907000000000001|140.95000000000002|8|5|0.5333333333333333|6|2|1|26|10|0.3223989518979832|0.1934511752215836|3.8932207115549895|0.4124468332588922|1|0|False|1|1
54749|[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone;hydrochloride|O=C(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1|39|558.5570000000001|5.283000000000005|82.61000000000001|5|1|0.1851851851851851|5|5|4|39|0|0.3371894005154137|0.8378621408046816|2.390808321459909|-1.8805108073051484|0|1|False|1|1
54750|[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone|O=C(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1|39|558.5570000000001|5.283000000000005|82.61000000000001|5|1|0.1851851851851851|5|5|4|39|0|0.3371894005154137|0.8378621408046816|2.390808321459909|-1.8805108073051484|0|1|False|1|1
54753|4-bromo-N-[(1S,2S)-2-(dimethylamino)cyclohexyl]benzamide|CN(C)C1CCCCC1NC(=O)c1ccc(Br)cc1|19|325.25|3.051700000000001|32.34|2|1|0.5333333333333333|3|2|1|19|4|0.926340982009494|0.2949298515705368|2.7083912904077643|-0.785487878557226|1|0|False|1|1
54757|1-(6-fluoro-1H-indol-3-yl)butan-2-ylazanium;chloride|CCC([NH3+])Cc1c[nH]c2cc(F)ccc12|15|207.272|1.87|43.43|0|2|0.3333333333333333|3|2|2|15|2|0.7714363490307633|0.2976568551440012|3.391612013899099|-0.644179927348375|1|0|False|1|1
54758|1-(6-fluoro-1H-indol-3-yl)butan-2-amine|CCC(N)Cc1c[nH]c2cc(F)ccc12|15|206.264|2.5868|41.81|1|2|0.3333333333333333|3|2|2|15|2|0.7959043227580489|0.3302277602433617|2.564324101811188|-0.4851408791160752|1|0|False|1|1
54759|2-amino-N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]acetamide;hydrate|CN(C(=O)CNC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1Cl|26|394.25800000000015|2.2621|92.5|4|2|0.1666666666666666|6|2|2|26|0|0.7356062919951873|0.8110235189885112|2.2706301395178325|-1.560841463539512|1|0|False|1|1
54760|2-amino-N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]acetamide|CN(C(=O)CNC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1Cl|26|394.25800000000015|2.2621|92.5|4|2|0.1666666666666666|6|2|2|26|0|0.7356062919951873|0.8110235189885112|2.2706301395178325|-1.560841463539512|1|0|False|1|1
54762|1,8-dichlorodibenzofuran|Clc1ccc2oc3cccc(Cl)c3c2c1|15|237.085|4.892800000000002|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815058|0.1985149580615413|2.0136612046715374|-0.58862672713066|1|0|False|1|1
54775|1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-hydroxyethyl]amino]ethanol;methanesulfonic acid|OC(CNCC(O)C1COc2ccccc2O1)C1COc2ccccc2O1|27|373.40500000000014|0.9777999999999998|89.41000000000001|7|3|0.4|6|4|2|27|8|0.6954456352473883|0.611166970882928|3.7634908558651095|0.3215669252985148|1|0|False|1|1
54776|1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-hydroxyethyl]amino]ethanol|OC(CNCC(O)C1COc2ccccc2O1)C1COc2ccccc2O1|27|373.40500000000014|0.9777999999999998|89.41000000000001|7|3|0.4|6|4|2|27|8|0.6954456352473883|0.611166970882928|3.7634908558651095|0.3215669252985148|1|0|False|1|1
54778|2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one|CC1(C)CON(Cc2ccccc2Cl)C1=O|16|239.702|2.640000000000001|29.54|2|0|0.4166666666666667|2|2|1|16|0|0.7941993934145999|0.20382584798452|2.5310432305930863|-0.4878995532145749|1|0|False|1|1
54783|[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-6-yl]methanol;dihydrochloride|COc1ccccc1N1CCN(C2COc3ccc(CO)cc3C2)CC1|26|354.45000000000016|2.3132|45.17|5|1|0.4285714285714285|4|4|2|26|2|0.912932471314892|0.7210386645828929|2.6939127223263384|-0.4445556237268461|1|0|False|1|1
54784|[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-6-yl]methanol|COc1ccccc1N1CCN(C2COc3ccc(CO)cc3C2)CC1|26|354.45000000000016|2.3132|45.17|5|1|0.4285714285714285|4|4|2|26|2|0.912932471314892|0.7210386645828929|2.6939127223263384|-0.4445556237268461|1|0|False|1|1
54785|1-(3,4-dimethoxyphenyl)-2-(4-nitrophenoxy)propane-1,3-diol|COc1ccc(C(O)C(CO)Oc2ccc([N+](=O)[O-])cc2)cc1OC|25|349.33900000000006|2.0853|111.29|7|2|0.2941176470588235|8|2|2|25|4|0.5542115596473515|0.6247785898791489|2.8827442109389825|0.15792117073574|1|0|False|1|1
54786|2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid|CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21|28|390.52000000000015|3.5832000000000024|86.99|4|3|0.6956521739130435|10|3|1|28|10|0.5316657232858428|0.4048357343716431|3.87000469952687|1.3353598135592673|1|0|False|1|1
54788|(1R,2R)-5-nitro-1,2-dihydroacenaphthylene-1,2-diol|O=[N+]([O-])c1ccc2c3c(cccc13)C(O)C2O|17|231.207|1.8284|83.60000000000001|4|2|0.1666666666666666|1|3|2|17|4|0.578889699296496|0.5488808537608281|3.2476603322379933|-0.1673992811106352|1|0|False|1|1
54793|3-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1Oc2ccccc2Oc2ccccc21|21|283.37100000000004|4.254200000000004|21.700000000000003|3|0|0.3333333333333333|4|3|2|21|2|0.8367849771585637|0.3963023721656536|2.734088431578515|0.0860891299610047|1|0|False|1|1
54796|2-(1-benzylindazol-3-yl)oxyacetate;2,6-bis(azaniumyl)hexanoate|O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12|21|281.29100000000005|1.2132999999999994|67.18|5|0|0.125|5|3|3|21|0|0.7047952827729849|0.6735407170069752|2.387965688528009|-1.2263040620715142|1|0|False|1|1
54797|(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate|CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-]|29|428.5550000000002|2.7078000000000007|77.51|6|0|0.3181818181818182|7|3|2|29|6|0.674863832354559|0.6758873324580906|3.7582438588571287|-0.4830921437788035|1|0|False|1|1
54798|(2S,4S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid|CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O|29|429.56300000000016|4.042500000000002|74.68|5|1|0.3181818181818182|7|3|2|29|6|0.7159433152147232|0.868567271626853|3.436001644973452|-0.378413046420493|1|0|False|1|1
54799|2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7,8-tetramethoxychromen-4-one|COc1c(OC)c(O)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1OC|28|390.3440000000001|2.611200000000001|127.82|9|3|0.2105263157894736|5|3|3|28|0|0.5631821530464267|0.4933024570844758|2.7022306215857395|1.5050443372685431|1|0|True|1|1
54800|N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]octanamide|CCCCCCCC(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12|28|385.5520000000001|5.300700000000004|63.25|4|2|0.5652173913043478|13|2|2|28|2|0.459268836723873|0.6022363549409459|2.6794398463512525|-0.5759948027941786|0|0|False|1|1
54801|4-amino-5-chloro-N-(1,2-diethylpyrazolidin-4-yl)-2-methoxybenzamide|CCN1CC(NC(=O)c2cc(Cl)c(N)cc2OC)CN1CC|22|326.8280000000001|1.6015999999999997|70.83|5|2|0.5333333333333333|5|2|1|22|0|0.8042917707870277|0.5564932557910366|2.773174895648296|-0.8872499485373226|1|0|False|1|1
54802|5-(3,5-dibromo-2-hydroxyphenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione|Oc1c(Br)cc(Br)cc1-c1nn(CN2CCCCC2)c(=S)o1|22|449.1680000000004|4.546590000000002|54.43000000000001|6|1|0.4285714285714285|3|3|2|22|0|0.6978149413118874|0.7210724260762174|2.7393211239361364|-1.370505512570373|1|0|False|1|1
54809|4-nitrobenzo[a]pyren-1-ol|O=[N+]([O-])c1cc2cc3ccccc3c3ccc4c(O)ccc1c4c23|24|313.31200000000007|5.351000000000003|63.370000000000005|3|1|0.0|1|5|5|24|0|0.1962351901400306|0.4112702317724045|2.321868255495035|0.1047535339803208|0|0|False|1|1
54810|4-nitrobenzo[a]pyren-11-ol|O=[N+]([O-])c1cc2cc3ccccc3c3c(O)cc4cccc1c4c23|24|313.31200000000007|5.351000000000003|63.370000000000005|3|1|0.0|1|5|5|24|0|0.1962351901400306|0.4112702317724045|2.3844006969666065|0.1822890468099041|0|0|False|1|1
54832|2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid|CCN(CC)c1ccc(N=Nc2ccccc2C(=O)O)cc1|22|297.358|4.646400000000003|65.26|4|1|0.2352941176470588|6|2|2|22|0|0.7893697244169414|0.7439239194072129|2.258973481256236|-1.1349954643440272|1|0|True|1|1
54833|4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid|Nc1c(-c2cccc(C(F)(F)F)c2)nsc1C(=O)O|19|288.24999999999994|3.109300000000001|76.21|4|2|0.0909090909090909|2|2|2|19|0|0.8898427097149078|0.6380134444007297|2.409336726329947|-1.5911132273271422|1|0|False|1|1
54836|(4-chlorophenyl)-(3-methyl-1-benzofuran-2-yl)methanol|Cc1c(C(O)c2ccc(Cl)cc2)oc2ccccc12|19|272.731|4.476320000000003|33.370000000000005|2|1|0.125|2|3|3|19|2|0.7462614013168442|0.4063486238645327|2.50709816829003|-0.3299835422688789|1|0|False|1|1
54837|1-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)ethanol|COc1cccc2cc(C(C)(O)c3ccc(Cl)cc3)oc12|21|302.757|4.350600000000002|42.6|3|1|0.1764705882352941|3|3|3|21|2|0.781844152501897|0.5912556816141236|2.699957643111631|-0.1389696902138809|1|0|False|1|1
54838|6-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]-3-methyl-1,3-benzoxazol-2-one|CC(C(=O)c1ccc2c(c1)oc(=O)n2C)N1CCN(c2ccc(F)cc2)CC1|28|383.4230000000001|2.6640000000000006|58.690000000000005|6|0|0.3333333333333333|4|4|3|28|2|0.6485874673619514|0.6801709184652144|2.7383466428458973|-1.6103840481948108|1|0|False|1|1
54840|(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;hydrochloride|CNCCC(Oc1ccccc1C)c1ccccc1|19|255.361|3.7246200000000034|21.26|2|1|0.2941176470588235|6|2|2|19|2|0.8489950317721322|0.3843455457588533|2.310522643814505|-0.0610508099382473|1|0|False|1|1
54841|(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine|CNCCC(Oc1ccccc1C)c1ccccc1|19|255.361|3.7246200000000034|21.26|2|1|0.2941176470588235|6|2|2|19|2|0.8489950317721322|0.3843455457588533|2.310522643814505|-0.0610508099382473|1|0|False|1|1
54850|2-(6H-benzo[b][1,5]benzoxathiepin-6-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCC1Sc2ccccc2Oc2ccccc21|20|286.42|3.160300000000002|13.670000000000002|2|1|0.2941176470588235|3|3|2|20|2|0.9311114393856024|0.3310200854144292|3.7249268238704776|-0.2132109062368449|1|0|False|1|1
54851|2-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine|CN(C)CCC1Sc2ccccc2Oc2ccccc21|20|285.41200000000003|4.577400000000004|12.47|3|0|0.2941176470588235|3|3|2|20|2|0.8189036035370227|0.334400175160666|2.886310643499126|-0.5997943446135447|1|0|False|1|1
54852|3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCCC1Sc2ccccc2Oc2ccccc21|21|300.44700000000006|3.5504000000000024|13.670000000000002|2|1|0.3333333333333333|4|3|2|21|2|0.9276637041500616|0.3549976680787707|3.743856653520507|-0.1700743888043761|1|0|False|1|1
54853|3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1Sc2ccccc2Oc2ccccc21|21|299.439|4.967500000000005|12.47|3|0|0.3333333333333333|4|3|2|21|2|0.790801732281066|0.3578742335008819|2.84648515288999|-0.5348251871622333|1|0|False|1|1
54854|3-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCCC1Sc2ccccc2Oc2ccc(Cl)cc21|22|334.8920000000001|4.203800000000004|13.670000000000002|2|1|0.3333333333333333|4|3|2|22|2|0.8998896008812445|0.3683612118338503|3.8188703841500713|-0.5317359297015135|1|0|False|1|1
54855|3-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1Sc2ccccc2Oc2ccc(Cl)cc21|22|333.88400000000007|5.620900000000004|12.47|3|0|0.3333333333333333|4|3|2|22|2|0.7200104793013516|0.3702359517340525|2.9499868676665546|-0.8799071463158317|0|0|False|1|1
54856|2-(6H-benzo[b][1,5]benzoxathiepin-6-yl)ethyl-methylazanium;2-hydroxy-2-oxoacetate|C[NH2+]CCC1Sc2ccccc2Oc2ccccc21|19|272.39300000000003|3.2090000000000023|25.84|2|1|0.25|3|3|2|19|2|0.9281575810554314|0.3742351670295882|3.6245165748834367|-0.3195200757558895|1|0|False|1|1
54857|2-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N-methylethanamine|CNCCC1Sc2ccccc2Oc2ccccc21|19|271.38500000000005|4.2352000000000025|21.26|3|1|0.25|3|3|2|19|2|0.9020876549672175|0.4405090028242445|2.87067261883948|-0.1164647893350999|1|0|False|1|1
54858|3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-methylazanium;2-hydroxy-2-oxoacetate|C[NH2+]CCCC1Sc2ccccc2Oc2ccccc21|20|286.42|3.599100000000002|25.84|2|1|0.2941176470588235|4|3|2|20|2|0.8690698097509839|0.4013634224133495|3.64647727569802|-0.310833969858045|1|0|False|1|1
54859|3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N-methylpropan-1-amine|CNCCCC1Sc2ccccc2Oc2ccccc21|20|285.41200000000003|4.625300000000004|21.26|3|1|0.2941176470588235|4|3|2|20|2|0.8278493631879422|0.4716885712699761|2.8770840553590364|-0.1809182407183949|1|0|False|1|1
54860|N-[4-[(2S,3R)-3-phenyloxirane-2-carbonyl]phenyl]acetamide|CC(=O)Nc1ccc(C(=O)C2OC2c2ccccc2)cc1|21|281.311|2.9678000000000013|58.7|3|1|0.1764705882352941|4|3|2|21|4|0.6920639753203398|0.595188581425254|2.62071381927478|-0.3665815658133762|1|0|False|1|1
54861|6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethylazanium;chloride|[NH3+]CC1c2ccccc2CSc2ccccc21|17|242.367|2.666100000000001|27.64|1|1|0.2|1|3|2|17|2|0.8177271407323362|0.2635247891421653|3.276032421990684|-0.488654871760859|1|0|False|1|1
54862|6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethanamine|NCC1c2ccccc2CSc2ccccc21|17|241.359|3.382900000000002|26.02|2|1|0.2|1|3|2|17|2|0.8279629415307371|0.3128508687491489|2.785576729682992|-0.452968173168653|1|0|False|1|1
54863|(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)methylazanium;chloride|COc1cccc2c1SCc1ccccc1C2C[NH3+]|19|272.393|2.6747|36.870000000000005|2|1|0.25|2|3|2|19|2|0.9122829957269164|0.3758517395538505|3.461686839618701|-0.157343613857742|1|0|False|1|1
54864|(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)methanamine|COc1cccc2c1SCc1ccccc1C2CN|19|271.385|3.391500000000001|35.25|3|1|0.25|2|3|2|19|2|0.9090208344548004|0.4573877137738277|3.01581802842989|-0.1254134098541894|1|0|False|1|1
54865|6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl(methyl)azanium;chloride|C[NH2+]CC1c2ccccc2CSc2ccccc21|18|256.394|2.617400000000001|16.61|1|1|0.25|2|3|2|18|2|0.8735849667761585|0.2569186253026373|3.527444186316208|-0.4587153047163557|1|0|False|1|1
54866|1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N-methylmethanamine|CNCC1c2ccccc2CSc2ccccc21|18|255.386|3.643600000000003|12.03|2|1|0.25|2|3|2|18|2|0.878934018560465|0.2885887303733417|2.8159687146180943|-0.2637255116892444|1|0|False|1|1
54867|(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)methyl-methylazanium;chloride|C[NH2+]CC1c2ccccc2CSc2c(OC)cccc21|20|286.42|2.626000000000001|25.84|2|1|0.2941176470588235|3|3|2|20|2|0.9383931655843945|0.3781542002556419|3.687723640846604|-0.1494764331648549|1|0|False|1|1
54868|1-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N-methylmethanamine|CNCC1c2ccccc2CSc2c(OC)cccc21|20|285.412|3.6522000000000014|21.26|3|1|0.2941176470588235|3|3|2|20|2|0.9298100819988976|0.4465591921655832|3.03758226153626|0.026014380559545|1|0|False|1|1
54869|6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl(dimethyl)azanium;chloride|C[NH+](C)CC1c2ccccc2CSc2ccccc21|19|270.421|2.5687000000000006|4.44|1|1|0.2941176470588235|2|3|2|19|2|0.8785934257784448|0.3603317243935618|3.633980825632687|-0.3775198682168105|1|0|False|1|1
54870|1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine|CN(C)CC1c2ccccc2CSc2ccccc21|19|269.413|3.985800000000003|3.24|2|0|0.2941176470588235|2|3|2|19|2|0.8108572194989643|0.3649241724777627|2.782515371087232|-0.5777278983327052|1|0|False|1|1
54871|(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)methyl-dimethylazanium;chloride|COc1cccc2c1SCc1ccccc1C2C[NH+](C)C|21|300.447|2.5773|13.670000000000002|2|1|0.3333333333333333|3|3|2|21|2|0.9360407721105822|0.3343666792066561|3.784882845197683|-0.0907395559296238|1|0|False|1|1
54872|1-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine|COc1cccc2c1SCc1ccccc1C2CN(C)C|21|299.439|3.9944000000000033|12.47|3|0|0.3333333333333333|3|3|2|21|2|0.8499367059653523|0.3391806098085035|3.0043728451976817|-0.2718801546059095|1|0|False|1|1
54874|2-(3-methoxyphenyl)-1,3-dithiolane|COc1cccc(C2SCCS2)c1|13|212.339|3.1738000000000017|9.23|3|0|0.4|2|2|1|13|0|0.7449309931267328|0.1866779463857125|2.302608575919757|-1.0343744668465304|1|0|False|1|1
54875|2-(3-bromophenyl)-1,3-dithiolane|Brc1cccc(C2SCCS2)c1|12|261.20899999999995|3.9277000000000015|0.0|2|0|0.3333333333333333|1|2|1|12|0|0.7508972130498541|0.2382179415604843|2.51280837459465|-1.3188914111805914|1|0|False|1|1
54877|1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;2-ethoxybenzamide;1,3,7-trimethylpurine-2,6-dione|Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C|17|230.31100000000004|2.607820000000001|26.93|3|0|0.3571428571428571|2|2|2|17|0|0.778714805456139|0.3419093104716045|2.1253950099342003|-0.926379410376441|1|0|False|1|1
54881|(3-methoxyphenyl)-(4-methylphenyl)methanone|COc1cccc(C(=O)c2ccc(C)cc2)c1|17|226.275|3.2346200000000014|26.3|2|0|0.1333333333333333|3|2|2|17|0|0.7509194140213884|0.2999454510297292|1.411488697225174|-0.7718453178872998|1|0|False|1|1
54884|2-(4-amino-3,5-dichlorophenyl)-2-hydroxyacetic acid|Nc1c(Cl)cc(C(O)C(=O)O)cc1Cl|14|236.054|1.6936|83.55|3|3|0.125|2|1|1|14|2|0.6819645234258646|0.3259658154311126|2.7993182719961123|0.0507453704740928|1|0|False|1|1
54889|(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O|36|498.5760000000004|2.5843|114.40000000000002|7|2|0.4444444444444444|11|3|2|36|6|0.4546396861370907|0.5175205719359127|3.385282482071249|-0.152596278691336|1|0|False|1|1
54890|2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O|36|498.5760000000004|2.5843|114.40000000000002|7|2|0.4444444444444444|11|3|2|36|6|0.4546396861370907|0.5175205719359127|3.385282482071249|-0.152596278691336|1|0|False|1|1
54891|(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O|32|438.5240000000003|2.5671|95.94|5|2|0.4|9|3|2|32|6|0.5844860779881329|0.738785555462293|3.2267124996192686|-0.3193049832547313|1|0|False|1|1
54892|(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O|32|438.5240000000003|2.5671|95.94|5|2|0.4|9|3|2|32|6|0.5844860779881329|0.738785555462293|3.2267124996192686|-0.3193049832547313|1|0|False|1|1
54893|3-methyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1,3-benzoxazol-2-one|Cn1c(=O)oc2cc(C(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21|30|419.4030000000001|3.1552000000000016|58.690000000000005|6|0|0.3333333333333333|4|4|3|30|0|0.6084333958528352|0.6996461417470318|2.3733542525184106|-1.790778115373493|1|0|False|1|1
54894|2-methoxy-5-methylsulfonyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide|COc1ccc(S(C)(=O)=O)cc1C(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1|33|485.52800000000025|2.669500000000001|78.94999999999999|6|1|0.4090909090909091|7|3|2|33|0|0.6499253594134463|0.8187885801877911|2.2296493294217896|-2.0260793007593176|1|0|False|1|1
54895|2-methoxy-5-sulfamoyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide|COc1ccc(S(N)(=O)=O)cc1C(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1|33|486.51600000000025|1.9134000000000004|104.97|6|2|0.3809523809523809|7|3|2|33|0|0.6197484065549326|0.7921841153543447|2.24773453652238|-2.045724869906333|1|0|False|1|1
54896|6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoyl]-3-methyl-1,3-benzoxazol-2-one|COc1ccccc1N1CCN(C(C)C(=O)c2ccc3c(c2)oc(=O)n3C)CC1|29|395.4590000000002|2.533500000000001|67.92|7|0|0.3636363636363636|5|4|3|29|2|0.6187227263745125|0.6380430049146689|2.7510330956300777|-1.3107501194043247|1|0|False|1|1
54897|2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide|CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12|27|404.34100000000007|5.4992000000000045|37.61|3|0|0.3333333333333333|7|3|3|27|0|0.521626059864426|0.571384330780207|2.3977425610283056|-1.8556103230259184|0|0|False|1|1
54898|butyl(1,2,3,4-tetrahydroacridin-4-yl)azanium;chloride|CCCC[NH2+]C1CCCc2cc3ccccc3nc21|19|255.385|2.9757000000000016|29.5|1|1|0.4705882352941176|4|3|2|19|2|0.8362469993923248|0.3326898340557297|3.674914102355963|-0.1575490376748157|1|0|False|1|1
54899|N-butyl-1,2,3,4-tetrahydroacridin-4-amine|CCCCNC1CCCc2cc3ccccc3nc21|19|254.377|4.001900000000003|24.92|2|1|0.4705882352941176|4|3|2|19|2|0.8340889335157892|0.3850247427621565|2.671344871586733|-0.3106457161714474|1|0|False|1|1
54900|[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride|O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12|34|473.5940000000001|6.075200000000007|70.0|6|2|0.25|7|5|4|34|0|0.3186643298109016|0.8088348737913849|2.394141931583857|-0.543230269785094|0|1|False|1|1
54905|2-(2-methylpropylsulfanyl)-N-[(5-phenyltetrazol-1-yl)methyl]-1,3-benzothiazol-6-amine|CC(C)CSc1nc2ccc(NCn3nnnc3-c3ccccc3)cc2s1|27|396.5450000000001|4.767500000000004|68.52000000000001|8|1|0.2631578947368421|7|4|4|27|0|0.4540077193316661|0.6012580146135504|2.597679223765967|-2.527834448097756|1|0|False|1|1
54906|N-[(5-phenyltetrazol-1-yl)methyl]-2-prop-2-enylsulfanyl-1,3-benzothiazol-6-amine|C=CCSc1nc2ccc(NCn3nnnc3-c3ccccc3)cc2s1|26|380.50200000000007|4.297500000000002|68.52000000000001|8|1|0.1111111111111111|7|4|4|26|0|0.3808195758043164|0.5938758952413117|2.661837881072053|-2.5409391744783654|1|0|False|1|1
54907|2-ethylsulfanyl-N-[[5-(4-nitrophenyl)tetrazol-1-yl]methyl]-1,3-benzothiazol-6-amine|CCSc1nc2ccc(NCn3nnnc3-c3ccc([N+](=O)[O-])cc3)cc2s1|28|413.4880000000001|4.039600000000003|111.66000000000004|10|1|0.1764705882352941|7|4|4|28|0|0.2744126139442374|0.4590794149135637|2.6685801942353127|-2.8696193130821714|1|1|False|1|1
54908|N-[[5-(3,4-dichlorophenyl)tetrazol-1-yl]methyl]-2-ethylsulfanyl-1,3-benzothiazol-6-amine|CCSc1nc2ccc(NCn3nnnc3-c3ccc(Cl)c(Cl)c3)cc2s1|27|437.38100000000014|5.438200000000003|68.52000000000001|8|1|0.1764705882352941|6|4|4|27|0|0.405460049547754|0.616122635077231|2.6710821748557727|-2.898611206673885|0|1|False|1|1
54909|3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-ol;hydrochloride|Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1|18|261.708|3.3686200000000017|42.35000000000001|3|1|0.2142857142857142|1|3|2|18|2|0.8558279287272191|0.4416143099525836|2.998640668856975|0.1072244806552278|1|0|False|1|1
54910|3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-ol|Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1|18|261.708|3.3686200000000017|42.35000000000001|3|1|0.2142857142857142|1|3|2|18|2|0.8558279287272191|0.4416143099525836|2.998640668856975|0.1072244806552278|1|0|False|1|1
54911|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one;hydrochloride|CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1|33|470.01700000000034|3.5519000000000025|55.53|7|0|0.44|10|4|3|33|0|0.4542179585941736|0.4970613999999053|2.3739420069365824|-1.9579157702290544|1|0|False|1|1
54912|3-chloro-12,13-dimethoxy-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|COc1cc2c(cc1OC)C1c3ccc(Cl)cc3NC(=O)CN1CC2|25|358.82500000000016|3.256800000000001|50.8|4|1|0.3157894736842105|2|4|2|25|2|0.8948966679748754|0.6370415119489451|2.8536110784936177|-0.307988867900548|1|0|False|1|1
54913|6-(4-bromophenyl)-3-chloro-12,13-dimethoxy-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine|COc1cc2c(cc1OC)C1c3ccc(Cl)cc3N=C(c3ccc(Br)cc3)CN1CC2|31|497.8200000000002|6.201600000000004|34.06|4|0|0.24|3|5|3|31|2|0.4318504578864481|0.6121843521058248|3.0936944149711945|-0.3759766194538903|0|1|False|1|1
54914|3-chloro-12,13-dimethoxy-6-(4-methylphenyl)-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine|COc1cc2c(cc1OC)C1c3ccc(Cl)cc3N=C(c3ccc(C)cc3)CN1CC2|31|432.95100000000025|5.747520000000005|34.06|4|0|0.2692307692307692|3|5|3|31|2|0.528237286330679|0.6047139722265445|3.040988796993666|-0.3748044077051161|0|1|False|1|1
54915|2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine|COc1cc2c(cc1OC)C1c3cc(OC)c(OC)c(OC)c3N=C(c3ccc(-c4ccccc4)cc3)CN1CC2|41|550.6550000000001|6.478500000000008|61.75000000000001|7|0|0.2647058823529412|7|6|4|41|2|0.2625985601739244|0.5768365044971762|3.2784308877712176|0.0474206705294731|0|1|False|1|1
54916|6-(4-bromophenyl)-2,3,4,12,13-pentamethoxy-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine|COc1cc2c(cc1OC)C1c3cc(OC)c(OC)c(OC)c3N=C(c3ccc(Br)cc3)CN1CC2|36|553.4530000000001|5.574000000000006|61.75000000000001|7|0|0.3214285714285714|6|5|3|36|2|0.3978213360940914|0.6548616156429924|3.320104976762752|0.0214587142979555|0|1|False|1|1
54917|3-chloro-12,13-dimethoxy-6-(4-phenylphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium;bromide|COc1cc2c(cc1OC)C1=[N+](CC2)CC(c2ccc(-c3ccccc3)cc2)=Nc2cc(Cl)ccc21|36|494.01400000000007|6.564600000000006|33.83|3|0|0.1612903225806451|4|6|4|36|0|0.3013860839547188|0.4902295711384925|2.8850621644083567|-0.1145942771250722|0|1|False|1|1
54918|3-chloro-12,13-dimethoxy-6-(4-phenylphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium|COc1cc2c(cc1OC)C1=[N+](CC2)CC(c2ccc(-c3ccccc3)cc2)=Nc2cc(Cl)ccc21|36|494.01400000000007|6.564600000000006|33.83|3|0|0.1612903225806451|4|6|4|36|0|0.3013860839547188|0.4902295711384925|2.8850621644083567|-0.1145942771250722|0|1|False|1|1
54919|3-chloro-12,13-dimethoxy-6-(4-methoxyphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium;bromide|COc1ccc(C2=Nc3cc(Cl)ccc3C3=[N+](CCc4cc(OC)c(OC)cc43)C2)cc1|32|447.9420000000003|4.906200000000005|43.06|4|0|0.2307692307692307|4|5|3|32|0|0.5337715563444583|0.6822224001481147|2.9298461905564714|-0.097586162089925|1|1|False|1|1
54920|3-chloro-12,13-dimethoxy-6-(4-methoxyphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium|COc1ccc(C2=Nc3cc(Cl)ccc3C3=[N+](CCc4cc(OC)c(OC)cc43)C2)cc1|32|447.9420000000003|4.906200000000005|43.06|4|0|0.2307692307692307|4|5|3|32|0|0.5337715563444583|0.6822224001481147|2.9298461905564714|-0.097586162089925|1|1|False|1|1
54921|3-chloro-12,13-dimethoxy-6-(4-methylphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium;bromide|COc1cc2c(cc1OC)C1=[N+](CC2)CC(c2ccc(C)cc2)=Nc2cc(Cl)ccc21|31|431.943|5.206020000000005|33.83|3|0|0.2307692307692307|3|5|3|31|0|0.5335113915165757|0.5202469042340563|2.9423004192463047|-0.1697028770733097|0|1|False|1|1
54922|3-chloro-12,13-dimethoxy-6-(4-methylphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium|COc1cc2c(cc1OC)C1=[N+](CC2)CC(c2ccc(C)cc2)=Nc2cc(Cl)ccc21|31|431.943|5.206020000000005|33.83|3|0|0.2307692307692307|3|5|3|31|0|0.5335113915165757|0.5202469042340563|2.9423004192463047|-0.1697028770733097|0|1|False|1|1
54923|6-(4-bromophenyl)-3-chloro-12,13-dimethoxy-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium;bromide|COc1cc2c(cc1OC)C1=[N+](CC2)CC(c2ccc(Br)cc2)=Nc2cc(Cl)ccc21|31|496.81200000000007|5.660100000000005|33.83|3|0|0.2|3|5|3|31|0|0.4385168342653537|0.5276159034144903|2.995006037223831|-0.1708750888220838|0|1|False|1|1
54924|6-(4-bromophenyl)-3-chloro-12,13-dimethoxy-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium|COc1cc2c(cc1OC)C1=[N+](CC2)CC(c2ccc(Br)cc2)=Nc2cc(Cl)ccc21|31|496.81200000000007|5.660100000000005|33.83|3|0|0.2|3|5|3|31|0|0.4385168342653537|0.5276159034144903|2.995006037223831|-0.1708750888220838|0|1|False|1|1
54925|2,4-dihydroxy-5-[3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid|O=C(O)c1cc(C(=O)C=Cc2ccccc2O)c(O)cc1O|22|300.266|2.3977000000000017|115.06|5|4|0.0|4|2|2|22|0|0.5088547608374877|0.5028080394252089|2.295997203340603|0.4739549955487593|1|0|False|1|1
54926|5-[3-(3-carboxy-4-hydroxyphenyl)prop-2-enoyl]-2,4-dihydroxybenzoic acid|O=C(O)c1cc(C=CC(=O)c2cc(C(=O)O)c(O)cc2O)ccc1O|25|344.27500000000003|2.0959|152.36|6|5|0.0|5|2|2|25|0|0.4081714124558645|0.3414269340546272|2.386255828599145|0.5335442406872081|1|0|False|1|1
54929|5-benzyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione|O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1|20|276.292|0.0938000000000001|84.32000000000001|5|2|0.2857142857142857|6|2|2|20|0|0.7325531588295103|0.7266262086969383|2.26117247555338|-0.46827901689872|1|0|False|1|1
54930|3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one|O=C(C=Cc1ccc2c(c1)OCO2)N1CCCCC1|19|259.30499999999995|2.4410000000000007|38.77|3|0|0.4|2|3|1|19|0|0.765681769933257|0.2724809527091013|2.054091251216825|-0.189033407527921|1|0|False|1|1
54933|N,N-bis(2-chloroethyl)-4-hexoxyaniline|CCCCCCOc1ccc(N(CCCl)CCCl)cc1|20|318.288|4.929700000000005|12.47|2|0|0.625|11|1|1|20|0|0.4235927454716218|0.1616493894175122|2.130224297415729|-0.5859651857001749|1|0|True|1|1
54934|(2R,3R)-2,3-dihydrofluoranthene-2,3-diol|OC1C=C2c3ccccc3-c3cccc(c32)C1O|18|236.27|2.506600000000001|40.46|2|2|0.125|0|4|2|18|4|0.6293105266046154|0.3343064885099486|3.3140655656629274|1.0664552343583278|1|0|False|1|1
54935|1,4,6,8-tetrachlorodibenzofuran|Clc1cc(Cl)c2oc3c(Cl)ccc(Cl)c3c2c1|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.464645632577053|-0.4541716932715235|0|0|False|1|1
54936|1,6,8-trichlorodibenzofuran|Clc1cc(Cl)c2oc3cccc(Cl)c3c2c1|16|271.53000000000003|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520263|0.2057270822536333|2.260397706117564|-0.5974307977781188|0|0|False|1|1
54937|1,4,6-trichlorodibenzofuran|Clc1cccc2c1oc1c(Cl)ccc(Cl)c12|16|271.53000000000003|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520263|0.2057270822536333|2.328117706117564|-0.2992198756024937|0|0|False|1|1
54938|(2R)-1-[(2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid|CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O|24|333.3840000000001|2.2543|83.91000000000001|4|1|0.5|6|2|1|24|6|0.8073420626734941|0.5436697831004802|3.2813852180180847|0.0279803217373708|1|0|False|1|1
54940|3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide|CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC|22|371.2750000000001|2.680400000000001|50.80000000000001|4|1|0.5625|6|2|1|22|2|0.835602403925724|0.5339220446139532|2.7516198707290656|-0.6828908914306772|1|0|False|1|1
54941|3,5-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide|CCN1CCCC1CNC(=O)c1c(OC)c(Cl)cc(Cl)c1OC|23|361.2690000000001|3.224700000000002|50.80000000000001|4|1|0.5625|6|2|1|23|2|0.8454164249492844|0.5316250790363917|2.819629657080005|-0.9063147726357476|1|0|False|1|1
54942|3-bromo-5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide|CCN1CCCC1CNC(=O)c1c(OC)c(Cl)cc(Br)c1OC|23|405.7200000000001|3.333800000000002|50.80000000000001|4|1|0.5625|6|2|1|23|2|0.788536487836823|0.5504875187667075|2.902357129607479|-0.8975701764460083|1|0|False|1|1
54944|2,6-diethoxy-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide|CCOc1cccc(OCC)c1C(=O)NCC1CCCN1CC|23|320.4330000000001|2.698100000000001|50.8|4|1|0.6111111111111112|8|2|1|23|2|0.7999876893007424|0.4915421330557204|2.573711246260056|-1.0712030763468656|1|0|False|1|1
54946|3-bromo-2,6-diethoxy-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide|CCOc1ccc(Br)c(OCC)c1C(=O)NCC1CCCN1CC|24|399.3290000000002|3.460600000000002|50.8|4|1|0.6111111111111112|8|2|1|24|2|0.7276417228115616|0.5293616813293276|2.850239663657943|-0.9697205628717874|1|0|False|1|1
54948|N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-di(propan-2-yloxy)benzamide|CCN1CCCC1CNC(=O)c1c(OC(C)C)cccc1OC(C)C|25|348.4870000000001|3.475100000000002|50.80000000000001|4|1|0.65|8|2|1|25|2|0.7813988181757187|0.5080984660543663|2.7717964475642294|-0.9383247755539365|1|0|False|1|1
54949|5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid|COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC|27|369.4250000000001|2.740520000000001|117.54|8|3|0.2631578947368421|6|3|3|27|0|0.6069831028443925|0.5708888735008257|2.431581346453406|-0.5654259096659592|1|0|True|1|1
54952|3,5-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide|CCN1CCCC1CNC(=O)c1c(OC)c(Br)cc(Br)c1OC|23|450.1710000000001|3.4429000000000025|50.80000000000001|4|1|0.5625|6|2|1|23|2|0.7221116210795749|0.5632992389554657|2.947719766970117|-0.5966240107296172|1|0|False|1|1
54954|(8S,9S)-7-methyl-8,9-dihydronaphtho[1,2-b]quinoline-8,9-diol|Cc1c2c(nc3c1ccc1ccccc13)C=CC(O)C2O|21|277.32300000000004|3.117520000000002|53.35000000000001|3|2|0.1666666666666666|0|4|3|21|4|0.6207219532507501|0.5076538958370282|3.5563976654286247|0.7698674997913711|1|0|False|1|1
54956|3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide|CCN1CCCC1CNC(=O)c1c(OC)ccc(Cl)c1OC|22|326.82400000000007|2.571300000000001|50.80000000000001|4|1|0.5625|6|2|1|22|2|0.8726476290790756|0.5118687632223393|2.673366402885435|-1.0292828544299042|1|0|False|1|1
54957|N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide|CC(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1|17|243.188|2.5401|57.78|2|2|0.2|1|2|2|17|0|0.8081157428745841|0.3834058323136859|2.184349524984368|-1.819858762039459|1|0|False|1|1
54961|N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine|CN(C)CCCN1c2ccccc2C(c2ccccc2)=Nc2cccnc21|27|356.47300000000007|4.653900000000004|31.73|4|0|0.217391304347826|5|4|3|27|0|0.6665859832007728|0.6094533644673575|2.3071483571642144|-0.8348589427708853|1|0|False|1|1
54963|6-(methylamino)hexane-1,2,3,4,5-pentol;5-methyl-6-(2-methylpropyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid|Cc1c(CC(C)C)sc2nc(C(=O)O)[nH]c(=O)c12|18|266.322|2.1897200000000003|83.04999999999998|4|2|0.4166666666666667|3|2|2|18|0|0.8916251356340572|0.6649534341065948|2.7299683106072994|-0.9273240160082276|1|0|False|1|1
54964|5-methyl-6-(2-methylpropyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid|Cc1c(CC(C)C)sc2nc(C(=O)O)[nH]c(=O)c12|18|266.322|2.1897200000000003|83.04999999999998|4|2|0.4166666666666667|3|2|2|18|0|0.8916251356340572|0.6649534341065948|2.7299683106072994|-0.9273240160082276|1|0|False|1|1
54965|N-[3-(diethylamino)-2-hydroxypropyl]-3-methoxy-1-phenylindole-2-carboxamide|CCN(CC)CC(O)CNC(=O)c1c(OC)c2ccccc2n1-c1ccccc1|29|395.503|3.071600000000001|66.72999999999999|5|2|0.3478260869565217|9|3|3|29|2|0.5843870712910073|0.8047110833413286|2.8081214633599103|-0.9101336052063173|1|0|False|1|1
54966|2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]tetradecanenitrile|CCCCCCCCCCCCC(C#N)(CCCN(C)CCc1cccc(OC)c1)c1cccc(OC)c1|38|520.8020000000002|8.730880000000006|45.49000000000001|4|0|0.6176470588235294|21|2|2|38|2|0.1543776124722514|0.4592080709815517|3.0692017759854338|-0.3506774479649973|0|0|False|1|1
54969|2-(2,6-dimethoxy-5-nitropyrimidin-4-yl)-N,N-dimethylethenamine|COc1nc(C=CN(C)C)c([N+](=O)[O-])c(OC)n1|18|254.246|0.9343|90.62|7|0|0.4|5|1|1|18|0|0.5698815470137526|0.3468305643220625|3.066951964453453|-0.9939080034126722|1|0|False|1|1
54970|2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylethenamine|CN(C)C=Cc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1|19|384.90899999999993|4.0573000000000015|41.91|4|0|0.4444444444444444|2|1|1|19|0|0.7209905984691883|0.3686085972239359|3.625958205690921|-0.4769259306228789|1|0|False|1|1
54971|2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-dimethylethenamine|CN(C)C=Cc1nc(-c2ccccc2)nc(-c2ccccc2)n1|23|302.38100000000003|3.7379000000000016|41.91|4|0|0.1052631578947368|4|3|3|23|0|0.7360486580495471|0.603636709616772|2.3481863860622383|-0.7270618434432999|1|0|False|1|1
54972|tert-butyl-[3-[2-(ethoxycarbonylamino)phenoxy]-2-hydroxypropyl]azanium;chloride|CCOC(=O)Nc1ccccc1OCC(O)C[NH2+]C(C)(C)C|22|311.40200000000004|1.3565999999999998|84.4|4|3|0.5625|7|1|1|22|2|0.7096389076760167|0.4790879654325361|3.3376664281061155|-0.8903332331342397|1|0|False|1|1
54974|[3-[3-(ethoxycarbonylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride|CCOC(=O)Nc1cccc(OCC(O)C[NH2+]C(C)C)c1|21|297.375|0.9665|84.4|4|3|0.5333333333333333|8|1|1|21|2|0.6672642498335043|0.4526080692366613|3.325908229813068|-1.0240942099890984|1|0|False|1|1
54976|tert-butyl-[3-[3-(ethoxycarbonylamino)phenoxy]-2-hydroxypropyl]azanium;chloride|CCOC(=O)Nc1cccc(OCC(O)C[NH2+]C(C)(C)C)c1|22|311.40200000000004|1.3565999999999998|84.4|4|3|0.5625|7|1|1|22|2|0.7096389076760167|0.4790879654325361|3.3326218127215004|-0.9759467329765256|1|0|False|1|1
54978|[3-[4-(ethoxycarbonylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium;chloride|CCOC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)cc1|21|297.375|0.9665|84.4|4|3|0.5333333333333333|8|1|1|21|2|0.6672642498335043|0.4526080692366613|3.261771890290519|-0.8108523483633366|1|0|False|1|1
54980|tert-butyl-[3-[4-(ethoxycarbonylamino)phenoxy]-2-hydroxypropyl]azanium;chloride|CCOC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)(C)C)cc1|22|311.402|1.3565999999999998|84.4|4|3|0.5625|7|1|1|22|2|0.7096389076760167|0.4790879654325361|3.2706233511830387|-0.7723976832428439|1|0|False|1|1
54982|6-methyl-N-(5H-tetrazol-5-yl)pyridine-2-carboxamide|Cc1cccc(C(=O)NC2N=NN=N2)n1|15|204.19300000000004|1.23642|91.43|6|1|0.25|2|2|1|15|0|0.784289347311757|0.3805777124459031|3.2013456411652763|-1.3804481857785864|1|0|False|1|1
54983|2,15-dinitrohexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene|O=[N+]([O-])c1ccc2c3c([N+](=O)[O-])ccc4ccc5ccc6ccc1c2c6c5c43|28|366.3320000000001|6.144600000000002|86.28|4|0|0.0|2|6|6|28|0|0.1592327816192612|0.3645866995453781|2.490047877911662|-0.2349754991093321|0|0|False|1|1
54984|2,13-dinitrohexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene|O=[N+]([O-])c1ccc2c3ccc([N+](=O)[O-])c4ccc5ccc6ccc1c2c6c5c43|28|366.3320000000001|6.144600000000002|86.28|4|0|0.0|2|6|6|28|0|0.1592327816192612|0.3645866995453781|2.3705008024923178|-0.2569971122531893|0|0|False|1|1
54986|N-[4-(4-acetamido-3-methoxyphenyl)-2-methoxyphenyl]acetamide|COc1cc(-c2ccc(NC(C)=O)c(OC)c2)ccc1NC(C)=O|24|328.36800000000005|3.287600000000001|76.66|4|2|0.2222222222222222|5|2|2|24|0|0.882831123441147|0.7773656136099839|1.8373335032907168|-0.6222828979748126|1|0|False|1|1
54988|4-[[4-(dimethylamino)phenyl]methyl]aniline|CN(C)c1ccc(Cc2ccc(N)cc2)cc1|17|226.323|2.9256|29.26|2|1|0.2|3|2|2|17|0|0.8153019400480953|0.3658830411225158|1.6892281203020951|-0.555081821996153|1|0|True|1|1
54994|4-chloro-2-(2,6-dichloro-4-hydroxyphenyl)-1-methylindol-6-ol|Cn1c(-c2c(Cl)cc(O)cc2Cl)cc2c(Cl)cc(O)cc21|21|342.6090000000001|5.216700000000003|45.39|3|2|0.0666666666666666|1|3|3|21|0|0.6368481572395549|0.5462661246113123|2.7931917985698203|0.1466593132630143|0|0|False|1|1
54995|4-chloro-2-(2,6-dichloro-4-hydroxyphenyl)-1-ethylindol-6-ol|CCn1c(-c2c(Cl)cc(O)cc2Cl)cc2c(Cl)cc(O)cc21|22|356.636|5.699600000000004|45.39|3|2|0.125|2|3|3|22|0|0.6184047640076153|0.5936326823626831|2.76564951103291|-0.0966802275317136|0|0|False|1|1
54996|2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,3-dimethylphenyl)acetamide|Cc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1C|22|311.4100000000001|3.910540000000002|57.78|3|2|0.1764705882352941|4|3|3|22|0|0.7182249426172237|0.6856122726273093|1.9043826978460967|-2.377553340167864|1|0|False|1|1
54997|2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4,6-trimethylphenyl)acetamide|Cc1cc(C)c(NC(=O)CSc2nc3ccccc3[nH]2)c(C)c1|23|325.43700000000007|4.218960000000003|57.78|3|2|0.2222222222222222|4|3|3|23|0|0.7061867466092746|0.6960663487301006|2.030482968240106|-2.093856955973435|1|0|False|1|1
54998|2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxyphenyl)acetamide|COc1ccccc1NC(=O)CSc1nc2ccccc2[nH]1|22|313.382|3.3023000000000007|67.00999999999999|4|2|0.125|5|3|3|22|0|0.7092701649902047|0.8351206649252799|1.822314222571373|-2.1835374460116683|1|0|False|1|1
54999|2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methoxyphenyl)acetamide|COc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1|22|313.382|3.3023000000000016|67.00999999999999|4|2|0.125|5|3|3|22|0|0.7092701649902047|0.8351206649252799|1.836854847571372|-2.3513857995485457|1|0|False|1|1
55000|1-N',2-N'-dibenzylethanedihydrazide|O=C(NNCc1ccccc1)C(=O)NNCc1ccccc1|22|298.346|0.6283999999999995|82.26|4|4|0.125|6|2|2|22|0|0.4655654405742783|0.5124365981674901|2.1412690302636808|-0.5941872912339545|1|0|False|1|1
55002|2-[2,3-dihydro-1H-inden-2-yl-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1|33|452.55100000000033|2.6096000000000004|95.94|5|2|0.4230769230769231|11|3|2|33|4|0.5090783649876792|0.6430859488170587|3.194497770295321|-0.2653202395669514|1|0|False|1|1
55006|1,2,3,4,5-pentachloro-6-ethenylbenzene|C=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|13|276.377|5.5966000000000005|0.0|0|0|0.0|1|1|1|13|0|0.4626260055931636|0.1816852100498748|2.9175949947640696|0.194232816253523|0|0|False|1|1
55007|hexacyclo[18.2.1.03,8.09,22.012,21.013,18]tricosa-1,3,5,7,9(22),10,12(21),13,15,17,19-undecaen-23-one|O=c1c2cc3ccccc3c3ccc4c5ccccc5cc1c4c23|24|304.34800000000007|5.688400000000003|17.07|1|0|0.0|0|6|6|24|0|0.3294889960711875|0.1316945907248851|2.051302717428401|0.2347558275531541|0|0|False|1|1
55011|2-(4-fluorophenyl)-1,3-dithiolane|Fc1ccc(C2SCCS2)cc1|12|200.303|3.3043000000000022|0.0|2|0|0.3333333333333333|1|2|1|12|0|0.681872933495862|0.2232029077068018|2.3084351877814644|-1.500434863168925|1|0|False|1|1
55012|2-(4-bromophenyl)-1,3-dithiolane|Brc1ccc(C2SCCS2)cc1|12|261.20899999999995|3.9277000000000015|0.0|2|0|0.3333333333333333|1|2|1|12|0|0.7508972130498541|0.2382179415604843|2.404333649319927|-1.0871222049705915|1|0|False|1|1
55013|2-(3-fluorophenyl)-1,3-dithiolane|Fc1cccc(C2SCCS2)c1|12|200.303|3.3043000000000022|0.0|2|0|0.3333333333333333|1|2|1|12|0|0.6818729334958619|0.2232029077068018|2.432342440528716|-1.785449289619759|1|0|False|1|1
55014|2-(3-chlorophenyl)-1,3-dithiolane|Clc1cccc(C2SCCS2)c1|12|216.75799999999995|3.8186000000000018|0.0|2|0|0.3333333333333333|1|2|1|12|0|0.7002826843840941|0.2273019501812662|2.4150624405287164|-1.5382145054855083|1|0|False|1|1
55015|2-(2-chlorophenyl)-1,3-dithiolane|Clc1ccccc1C1SCCS1|12|216.75799999999995|3.8186000000000018|0.0|2|0|0.3333333333333333|1|2|1|12|0|0.7002826843840941|0.2273019501812662|2.4748580449243214|-1.1886899514828413|1|0|False|1|1
55016|2-(3,4-dichlorophenyl)-1,3-dithiolane|Clc1ccc(C2SCCS2)cc1Cl|13|251.203|4.472000000000002|0.0|2|0|0.3333333333333333|1|2|1|13|0|0.721693472945705|0.2358861229288444|2.4705345525036293|-1.4285383018418538|1|0|False|1|1
55017|2-(2,4-dichlorophenyl)-1,3-dithiolane|Clc1ccc(C2SCCS2)c(Cl)c1|13|251.203|4.472000000000002|0.0|2|0|0.3333333333333333|1|2|1|13|0|0.721693472945705|0.2358861229288444|2.577935799904875|-1.227088372026623|1|0|False|1|1
55018|2-(2,4-dimethylphenyl)-1,3-dithiolane|Cc1ccc(C2SCCS2)c(C)c1|13|210.367|3.782040000000003|0.0|2|0|0.4545454545454545|1|2|1|13|0|0.6915822525869658|0.2259141229078902|2.532284656453733|-0.854316724283069|1|0|False|1|1
55021|2-(1-phenylethyl)-1,3-dithiolane|CC(c1ccccc1)C1SCCS1|13|210.367|3.5962000000000023|0.0|2|0|0.4545454545454545|2|2|1|13|2|0.7313179341717029|0.2424060224777343|3.102137962628589|0.0002640892975076|1|0|False|1|1
55022|4-methyl-2-(4-methylphenyl)-1,3-dithiolane|Cc1ccc(C2SCC(C)S2)cc1|13|210.36700000000005|3.862120000000002|0.0|2|0|0.4545454545454545|1|2|1|13|4|0.6900444743348959|0.2259711835083925|3.3090009883524747|-0.5236395753586078|1|0|False|1|1
55023|4-methyl-2-(1-phenylethyl)-1,3-dithiolane|CC1CSC(C(C)c2ccccc2)S1|14|224.394|3.984700000000003|0.0|2|0|0.5|2|2|1|14|6|0.7448913426680052|0.2462206097617612|3.779030958300085|0.1007037118640428|1|0|False|1|1
55025|2-phenyl-2-thiophen-2-yl-1,3-dithiolane|c1ccc(C2(c3cccs3)SCCS2)cc1|16|264.43999999999994|4.4292000000000025|0.0|3|0|0.2307692307692307|2|3|2|16|0|0.7867894819173368|0.4451318174803941|2.856176359963717|-0.89065517963985|1|0|False|1|1
55028|2-(3,4-dichlorophenyl)-1-methylimidazolidine|CN1CCNC1c1ccc(Cl)c(Cl)c1|14|231.126|2.527|15.27|2|1|0.4|1|2|1|14|2|0.7984076038740413|0.1937888889171534|2.917862946552326|-0.8366086712484215|1|0|False|1|1
55030|4-(1,3-dimethylimidazolidin-2-yl)-N,N-dimethylaniline|CN(C)c1ccc(C2N(C)CCN2C)cc1|16|219.332|1.6283999999999998|9.72|3|0|0.5384615384615384|2|2|1|16|0|0.7482921462433054|0.187360733722717|2.382876797026654|-0.7017914339379312|1|0|True|1|1
55031|4-(1,3-dimethylimidazolidin-2-yl)-N,N-diethylaniline|CCN(CC)c1ccc(C2N(C)CCN2C)cc1|18|247.386|2.4086000000000007|9.72|3|0|0.6|4|2|1|18|0|0.8087650352118427|0.2223794124474312|2.4311640413765296|-0.8801042847293833|1|0|True|1|1
55032|2-(3,4-dichlorophenyl)-1,3-dimethylimidazolidine|CN1CCN(C)C1c1ccc(Cl)c(Cl)c1|15|245.153|2.869200000000001|6.48|2|0|0.4545454545454545|1|2|1|15|0|0.7501796320913205|0.1183036019925581|2.416022424620051|-0.8044160287329932|1|0|False|1|1
55033|2-(4-methoxy-3-methylphenyl)-1,3-dimethylimidazolidine|COc1ccc(C2N(C)CCN2C)cc1C|16|220.316|1.87942|15.71|3|0|0.5384615384615384|2|2|1|16|0|0.756590454834979|0.2110553324626924|2.3659844893343465|-0.3446075474584125|1|0|False|1|1
55034|2-(3,4-dichlorophenyl)-1,3-oxathiolane|Clc1ccc(C2OCCS2)cc1Cl|13|235.135|3.7554000000000016|9.23|2|0|0.3333333333333333|1|2|1|13|2|0.7324982608359119|0.1455187790469161|3.2590846088699728|-0.6040750861168539|1|0|False|1|1
55036|2-[4-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one|COc1ccc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1OC|27|370.4490000000002|1.9196|62.24000000000001|6|1|0.3809523809523809|6|3|2|27|2|0.838329771260159|0.7550541309598802|2.53954831347666|-0.6226651248223887|1|0|False|1|1
55038|pyrene-2-carbonitrile|N#Cc1cc2ccc3cccc4ccc(c1)c2c34|18|227.266|4.455680000000002|23.79|1|0|0.0|0|4|4|18|0|0.4068539132027549|0.1980437167329354|2.086177399867097|-0.5033100443054779|1|0|False|1|1
55040|6-(3-azaspiro[5.5]undecan-3-yl)-3-hydroxypyrimidin-3-ium-2,4-diamine|Nc1cc(N2CCC3(CCCCC3)CC2)nc(N)[n+]1O|20|278.37999999999994|1.3215|92.28|5|3|0.7142857142857143|1|3|1|20|0|0.5320589410099739|0.3762880901737291|3.6672569229909575|-0.453992799783395|1|0|False|1|1
55041|6-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-hydroxy-2-iminopyrimidin-4-amine|N=c1nc(N2CCC3(CC2)OCCCO3)cc(N)n1O|20|281.3159999999999|-0.0845299999999996|109.62000000000002|8|3|0.6666666666666666|1|3|1|20|0|0.6208688836831205|0.2574175333300209|3.702807530278408|-0.6459564589203752|1|0|False|1|1
55042|6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-hydroxy-2-iminopyrimidin-4-amine|N=c1nc(N2CCC3(CC2)OCCO3)cc(N)n1O|19|267.289|-0.4746299999999994|109.62000000000002|8|3|0.6363636363636364|1|3|1|19|0|0.5931173478871777|0.2513597086944125|3.698423809315672|-0.6338121727601791|1|0|False|1|1
55048|2,3-dihydrofluoranthene-2,3-diol|OC1C=C2c3ccccc3-c3cccc(c32)C1O|18|236.27|2.506600000000001|40.46|2|2|0.125|0|4|2|18|4|0.6293105266046154|0.3343064885099486|3.3140655656629274|1.0664552343583278|1|0|False|1|1
55049|5-methyl-2,3-dihydrofluoranthene-2,3-diol|Cc1cc2c3c(c1)C(O)C(O)C=C3c1ccccc1-2|19|250.297|2.8150200000000005|40.46|2|2|0.1764705882352941|0|4|2|19|4|0.6438046589025881|0.3404193324657519|3.3995937577517417|1.1197481073796896|1|0|False|1|1
55050|4-methyl-2,3-dihydrofluoranthene-2,3-diol|Cc1ccc2c3c1C(O)C(O)C=C3c1ccccc1-2|19|250.29700000000005|2.8150200000000005|40.46|2|2|0.1764705882352941|0|4|2|19|4|0.6438046589025881|0.3404193324657519|3.3889552962132816|0.938588667030058|1|0|False|1|1
55054|1,2,3-trichlorodibenzofuran|Clc1cc2oc3ccccc3c2c(Cl)c1Cl|16|271.53|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.4888114201320198|0.2057270822536333|2.281157706117563|-0.0559038768146812|0|0|False|1|1
55056|2-(2-acetylphenyl)isoindole-1,3-dione|CC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O|20|265.268|2.689800000000001|54.45|3|0|0.0625|2|3|2|20|0|0.619333976133619|0.4229980244604441|1.7847534327540764|-0.6007990089585749|1|0|False|1|1
55088|1,3,5-tris(2,2-dichloroethyl)benzene|ClC(Cl)Cc1cc(CC(Cl)Cl)cc(CC(Cl)Cl)c1|18|368.946|5.725200000000003|0.0|0|0|0.5|6|1|1|18|0|0.5626692903819875|0.2517994718837132|3.104770821797441|0.2715306168093833|0|0|False|1|1
55089|1,3,5-tris(2,2,2-trichloroethyl)benzene|ClC(Cl)(Cl)Cc1cc(CC(Cl)(Cl)Cl)cc(CC(Cl)(Cl)Cl)c1|21|472.281|7.424700000000002|0.0|0|0|0.5|3|1|1|21|0|0.4018234073085183|0.240438291950005|3.143498545588056|0.0575961460151857|0|0|False|1|1
55102|1,3,6,9-tetrachlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1c(Cl)ccc(Cl)c12|17|305.9750000000001|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.466422064655614|-0.4661691005781235|0|0|False|1|1
55103|1,2,3,6-tetrachlorodibenzofuran|Clc1cc2oc3c(Cl)cccc3c2c(Cl)c1Cl|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.4840420319223906|-0.1986209643855823|0|0|False|1|1
55104|1,2,3,7-tetrachlorodibenzofuran|Clc1ccc2c(c1)oc1cc(Cl)c(Cl)c(Cl)c12|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.4211539795492314|-0.1981638613852882|0|0|False|1|1
55105|1,2,3,9-tetrachlorodibenzofuran|Clc1cc2oc3cccc(Cl)c3c2c(Cl)c1Cl|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.48594808756887|-0.2588569347260647|0|0|False|1|1
55106|1,2,4,9-tetrachlorodibenzofuran|Clc1cc(Cl)c2oc3cccc(Cl)c3c2c1Cl|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.517590968092602|-0.3740962817246528|0|0|False|1|1
55107|1,2,7,9-tetrachlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1ccc(Cl)c(Cl)c12|17|305.9750000000001|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.405817154671981|-0.4778607903246529|0|0|False|1|1
55108|1,3,4,6-tetrachlorodibenzofuran|Clc1cc(Cl)c2c(oc3c(Cl)cccc32)c1Cl|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.5380597078634697|-0.181458922616347|0|0|False|1|1
55109|1,3,4,9-tetrachlorodibenzofuran|Clc1cc(Cl)c2c(oc3cccc(Cl)c32)c1Cl|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.535773619483763|-0.286096291517947|0|0|False|1|1
55110|1,4,7,8-tetrachlorodibenzofuran|Clc1cc2oc3c(Cl)ccc(Cl)c3c2cc1Cl|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.378068873166251|-0.2620356720289941|0|0|False|1|1
55111|2,3,4,7-tetrachlorodibenzofuran|Clc1ccc2c(c1)oc1c(Cl)c(Cl)c(Cl)cc12|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.344402097388839|-0.3553797275932295|0|0|False|1|1
55112|2,3,4,8-tetrachlorodibenzofuran|Clc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.319697023739084|-0.4268989316882882|0|0|False|1|1
55113|1,6,7,8-tetrachlorodibenzofuran|Clc1cc2c(oc3cccc(Cl)c32)c(Cl)c1Cl|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.5104322119551234|-0.1845913682232293|0|0|False|1|1
55114|1,2,8-trichlorodibenzofuran|Clc1ccc2oc3ccc(Cl)c(Cl)c3c2c1|16|271.53|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.167493090732947|-0.4870679997089938|0|0|False|1|1
55115|1,4,6,7,8-pentachlorodibenzofuran|Clc1cc2c(oc3c(Cl)ccc(Cl)c32)c(Cl)c1Cl|18|340.4200000000001|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.6987218624126363|-0.0722266267200499|0|0|False|1|1
55116|1,3,4,6,7-pentachlorodibenzofuran|Clc1ccc2c(oc3c(Cl)c(Cl)cc(Cl)c32)c1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.7151027101363425|-0.012814491903661|0|0|False|1|1
55117|1,2,7-trichlorodibenzofuran|Clc1ccc2c(c1)oc1ccc(Cl)c(Cl)c12|16|271.53000000000003|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.194757706117564|-0.4381279708610563|0|0|False|1|1
55118|1,2,9-trichlorodibenzofuran|Clc1ccc2oc3cccc(Cl)c3c2c1Cl|16|271.53|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520262|0.2057270822536333|2.2624315522714085|-0.5676121444023812|0|0|False|1|1
55119|1,3,6-trichlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1c(Cl)cccc12|16|271.53000000000003|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520263|0.2057270822536333|2.2646407830406403|-0.4990008385834313|0|0|False|1|1
55120|1,3,9-trichlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1cccc(Cl)c12|16|271.53000000000003|5.546200000000002|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520263|0.2057270822536333|2.2666315522714093|-0.5630015570701938|0|0|False|1|1
55121|1,4,7-trichlorodibenzofuran|Clc1ccc2c(c1)oc1c(Cl)ccc(Cl)c12|16|271.53000000000003|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.231179244579101|-0.4257055505053688|0|0|False|1|1
55122|2,4,7-trichlorodibenzofuran|Clc1ccc2c(c1)oc1c(Cl)cc(Cl)cc12|16|271.53|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.086988475348331|-0.6861489558849937|0|0|False|1|1
55123|3,4,6-trichlorodibenzofuran|Clc1ccc2c(oc3c(Cl)cccc32)c1Cl|16|271.53|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.217231552271409|-0.4916353508434312|0|0|False|1|1
55124|3,4,7-trichlorodibenzofuran|Clc1ccc2c(c1)oc1c(Cl)c(Cl)ccc12|16|271.53|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.1290838599637176|-0.5785795178604938|0|0|False|1|1
55125|2,6,7-trichlorodibenzofuran|Clc1ccc2oc3c(Cl)c(Cl)ccc3c2c1|16|271.53|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.10328078304064|-0.6321189182748063|0|0|False|1|1
55126|1,6,7-trichlorodibenzofuran|Clc1ccc2c(oc3cccc(Cl)c32)c1Cl|16|271.53|5.546200000000001|13.14|1|0|0.0|0|3|3|16|0|0.5225356849520264|0.2057270822536333|2.3170992445791008|-0.3276598731648062|0|0|False|1|1
55127|1,2,3,4,6-pentachlorodibenzofuran|Clc1c(Cl)c(Cl)c2c(oc3c(Cl)cccc32)c1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.3219432256502195|0.2189276408399436|2.6424951748145205|0.0500380449749889|0|0|False|1|1
55128|1,2,3,4,7-pentachlorodibenzofuran|Clc1ccc2c(c1)oc1c(Cl)c(Cl)c(Cl)c(Cl)c12|18|340.42|6.853|13.14|1|0|0.0|0|3|3|18|0|0.3219432256502195|0.2189276408399436|2.553470057075117|0.0889582160779889|0|0|False|1|1
55129|1,2,3,4,9-pentachlorodibenzofuran|Clc1c(Cl)c(Cl)c2c(oc3cccc(Cl)c32)c1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.3219432256502195|0.2189276408399436|2.664985284704631|-0.048786136765411|0|0|False|1|1
55130|1,2,4,6,7-pentachlorodibenzofuran|Clc1ccc2c(oc3c(Cl)cc(Cl)c(Cl)c32)c1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.672979319241522|-0.09592559376555|0|0|False|1|1
55131|1,2,3,6,8-pentachlorodibenzofuran|Clc1cc(Cl)c2oc3cc(Cl)c(Cl)c(Cl)c3c2c1|18|340.4200000000001|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.6112169958506275|-0.2629114185647723|0|0|False|1|1
55132|1,2,3,6,9-pentachlorodibenzofuran|Clc1cc2oc3c(Cl)ccc(Cl)c3c2c(Cl)c1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.6712160539353995|-0.1843009826137833|0|0|False|1|1
55133|1,2,3,7,9-pentachlorodibenzofuran|Clc1cc(Cl)c2c(c1)oc1cc(Cl)c(Cl)c(Cl)c12|18|340.42|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.61694195660416|-0.3333097301199501|0|0|False|1|1
55134|1,2,3,8,9-pentachlorodibenzofuran|Clc1cc2oc3ccc(Cl)c(Cl)c3c2c(Cl)c1Cl|18|340.4200000000001|6.853|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.613084813747017|-0.1778972709618944|0|0|False|1|1
55135|1,3,4,6,8-pentachlorodibenzofuran|Clc1cc(Cl)c2oc3c(Cl)c(Cl)cc(Cl)c3c2c1|18|340.4200000000001|6.853000000000001|13.14|1|0|0.0|0|3|3|18|0|0.4077154131756777|0.2189276408399436|2.663029868692073|-0.2467028235604945|0|0|False|1|1
55136|1,2,6,8-tetrachlorodibenzofuran|Clc1cc(Cl)c2oc3ccc(Cl)c(Cl)c3c2c1|17|305.975|6.199600000000001|13.14|1|0|0.0|0|3|3|17|0|0.4817173455318663|0.2127752293767551|2.3998485785672337|-0.5102647815791705|0|0|False|1|1
55137|1,2,4,7-tetrachlorodibenzofuran|Clc1ccc2c(c1)oc1c(Cl)cc(Cl)c(Cl)c12|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.4013304116277894|-0.3134032083838764|0|0|False|1|1
55138|N-(2-chlorophenyl)-N-(dimethoxyphosphinothioylsulfanylmethyl)butanamide|CCCC(=O)N(CSP(=S)(OC)OC)c1ccccc1Cl|21|367.86|4.681100000000004|38.77|5|0|0.4615384615384615|8|1|1|21|0|0.4923697140647135|0.4203268607110655|3.037746454440267|-0.8791742246035619|1|0|False|1|1
55140|2-(dimethylamino)-6-phenylchromen-4-one|CN(C)c1cc(=O)c2cc(-c3ccccc3)ccc2o1|20|265.312|3.5260000000000025|33.45|3|0|0.1176470588235294|2|3|3|20|0|0.7104445842150657|0.4137334889948139|2.1527959573347566|-0.1455851910037299|1|0|False|1|1
55141|2-[ethyl(methyl)amino]-6-phenylchromen-4-one|CCN(C)c1cc(=O)c2cc(-c3ccccc3)ccc2o1|21|279.33900000000006|3.916100000000003|33.45|3|0|0.1666666666666666|3|3|3|21|0|0.7283821768077072|0.4543632994740655|2.2891866973552446|-0.2679860123130761|1|0|False|1|1
55142|2-(dimethylamino)-8-phenylchromen-4-one|CN(C)c1cc(=O)c2cccc(-c3ccccc3)c2o1|20|265.312|3.5260000000000025|33.45|3|0|0.1176470588235294|2|3|3|20|0|0.7104445842150657|0.4137334889948139|2.249454256929898|0.0696119270757199|1|0|False|1|1
55143|2-(diethylamino)-8-phenylchromen-4-one|CCN(CC)c1cc(=O)c2cccc(-c3ccccc3)c2o1|22|293.36600000000004|4.306200000000003|33.45|3|0|0.2105263157894736|4|3|3|22|0|0.7185616862799615|0.486686947753768|2.3032068736702733|-0.0998456734741635|1|0|False|1|1
55144|2-[ethyl(methyl)amino]-8-phenylchromen-4-one|CCN(C)c1cc(=O)c2cccc(-c3ccccc3)c2o1|21|279.33900000000006|3.916100000000003|33.45|3|0|0.1666666666666666|3|3|3|21|0|0.7283821768077072|0.4543632994740655|2.381012081970632|-0.0630363760469333|1|0|False|1|1
55148|2-methoxy-6-methyl-5-phenylbenzo[b][1]benzothiepine|COc1ccc2c(c1)Sc1ccccc1C(C)=C2c1ccccc1|24|330.452|6.138800000000005|9.23|2|0|0.0909090909090909|2|4|3|24|0|0.5580237466338198|0.2682557538775178|2.2340273094845227|-0.3337014831897458|0|0|False|1|1
55149|6-ethyl-5-phenyl-2-prop-2-enoxybenzo[b][1]benzoxepine|C=CCOc1ccc2c(c1)Oc1ccccc1C(CC)=C2c1ccccc1|27|354.44900000000007|6.726200000000005|18.46|2|0|0.12|5|4|3|27|0|0.4731360438114694|0.3752283514037582|2.392475718410564|-0.0533936528295629|0|0|False|1|1
55150|N-(2-phenylethyl)-2H-chromene-3-carboxamide|O=C(NCCc1ccccc1)C1=Cc2ccccc2OC1|21|279.33900000000006|2.821300000000001|38.33|2|1|0.1666666666666666|4|3|2|21|0|0.9342885380834718|0.4361245930050818|1.9757260025661656|-0.5146891618841428|1|0|False|1|1
55151|N-pyridin-3-yl-2H-chromene-3-carboxamide|O=C(Nc1cccnc1)C1=Cc2ccccc2OC1|19|252.273|2.4961|51.22|3|1|0.0666666666666666|2|3|2|19|0|0.8929764722349176|0.4893265273588913|2.1664404270410014|-1.2022170002907686|1|0|False|1|1
55152|N,N-diethyl-2H-chromene-3-carboxamide|CCN(CC)C(=O)C1=Cc2ccccc2OC1|17|231.295|2.3308|29.540000000000003|2|0|0.3571428571428571|3|2|1|17|0|0.7986992048442602|0.2175264663530517|2.29833773568671|-0.7727217292690234|1|0|False|1|1
55153|N-(2-hydroxy-2-phenylethyl)-2H-chromene-3-carboxamide|O=C(NCC(O)c1ccccc1)C1=Cc2ccccc2OC1|22|295.3380000000001|2.3122|58.56|3|2|0.1666666666666666|4|3|2|22|2|0.909772168661898|0.6077488597798335|2.5817091204138087|-0.3783291299898|1|0|False|1|1
55154|N-[2-(diethylamino)ethyl]-2H-chromene-3-carboxamide|CCN(CC)CCNC(=O)C1=Cc2ccccc2OC1|20|274.3640000000001|1.9204|41.57000000000001|3|1|0.4375|6|2|1|20|0|0.8614591249226412|0.3928571931177519|2.302599196201154|-1.06461756751737|1|0|False|1|1
55155|N-butyl-2H-chromene-3-carboxamide|CCCCNC(=O)C1=Cc2ccccc2OC1|17|231.295|2.3787000000000003|38.33|2|1|0.3571428571428571|4|2|1|17|0|0.8078752734452301|0.2918615163528752|2.1272380104119843|-0.6104758479745529|1|0|False|1|1
55156|6-chloro-2H-chromene-3-carboxamide|NC(=O)C1=Cc2cc(Cl)ccc2OC1|14|209.63199999999995|1.6011|52.32000000000001|2|1|0.1|1|2|1|14|0|0.7640177506145205|0.2495381593125055|2.452714905218766|-0.5816745026116358|1|0|False|1|1
55157|6,8-dichloro-2H-chromene-3-carboxamide|NC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1|15|244.077|2.2545|52.32000000000001|2|1|0.1|1|2|1|15|0|0.8231176333079055|0.2612510789680168|2.714241561580652|-0.6141538343587666|1|0|False|1|1
55158|8-methoxy-2H-chromene-3-carboxamide|COc1cccc2c1OCC(C(N)=O)=C2|15|205.213|0.9563|61.55|3|1|0.1818181818181818|2|2|1|15|0|0.7816467067485574|0.3337936339864109|2.489427624298424|0.00674200817104|1|0|False|1|1
55159|N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-2H-chromene-3-carboxamide|COc1ccc(CCNC(=O)C2=Cc3cccc(OC)c3OC2)cc1OC|27|369.4170000000002|2.847100000000001|66.02000000000001|5|1|0.2857142857142857|7|3|2|27|0|0.8129866103340323|0.8212756841767797|2.263209478321538|-0.3226252882226999|1|0|False|1|1
55160|2H-chromen-3-yl-methyl-(2-phenylethyl)azanium;chloride|C[NH+](CCc1ccccc1)C1=Cc2ccccc2OC1|20|266.36400000000003|2.1773|13.670000000000002|1|1|0.2222222222222222|4|3|2|20|2|0.8952626003138747|0.2820643171035696|3.561924211812753|0.095452017094255|1|0|False|1|1
55161|N-methyl-N-(2-phenylethyl)-2H-chromen-3-amine|CN(CCc1ccccc1)C1=Cc2ccccc2OC1|20|265.356|3.594400000000002|12.47|2|0|0.2222222222222222|4|3|2|20|0|0.837279891417812|0.2808288825949719|2.2812378292897417|-0.3406985217873449|1|0|False|1|1
55162|2H-chromen-2-yl-diethyl-methylazanium;chloride|CC[N+](C)(CC)C1C=Cc2ccccc2O1|16|218.32|2.904700000000001|9.23|1|0|0.4285714285714285|3|2|1|16|2|0.7087985384417157|0.1378351513496361|3.803097700113844|0.4773726981650562|1|0|False|1|1
55163|2H-chromen-2-yl-diethyl-methylazanium|CC[N+](C)(CC)C1C=Cc2ccccc2O1|16|218.32|2.904700000000001|9.23|1|0|0.4285714285714285|3|2|1|16|2|0.7087985384417157|0.1378351513496361|3.803097700113844|0.4773726981650562|1|0|False|1|1
55165|2-(3-chloroanilino)-N-[2-(diethylamino)ethyl]-2-phenylacetamide|CCN(CC)CCNC(=O)C(Nc1cccc(Cl)c1)c1ccccc1|25|359.9010000000001|3.951200000000002|44.370000000000005|3|2|0.35|9|2|2|25|2|0.7120910718905707|0.5440607097982691|2.4760128119714064|-1.6739911120346322|1|0|False|1|1
55166|2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide|CN(C)CCNC(=O)C(Nc1ccc(Cl)cc1)c1ccccc1|23|331.84700000000004|3.171000000000001|44.370000000000005|3|2|0.2777777777777778|7|2|2|23|2|0.8187538552397127|0.6143109351827154|2.3333164533606467|-1.5325680199172091|1|0|False|1|1
55167|2-(4-chloroanilino)-N-[2-(diethylamino)ethyl]-2-phenylacetamide|CCN(CC)CCNC(=O)C(Nc1ccc(Cl)cc1)c1ccccc1|25|359.9010000000001|3.951200000000002|44.370000000000005|3|2|0.35|9|2|2|25|2|0.7120910718905707|0.5440607097982691|2.426702952816477|-1.578907144745672|1|0|False|1|1
55177|(1-phenylpiperidin-1-ium-4-yl)-piperidin-1-ylmethanone;chloride|O=C(C1CC[NH+](c2ccccc2)CC1)N1CCCCC1|20|273.40000000000003|1.6254999999999995|24.75|1|1|0.5882352941176471|2|3|1|20|0|0.8700947091395457|0.1990709935089344|3.3452818970863536|-0.7678047227473548|1|0|False|1|1
55178|(1-phenylpiperidin-4-yl)-piperidin-1-ylmethanone|O=C(C1CCN(c2ccccc2)CC1)N1CCCCC1|20|272.39200000000005|2.915500000000001|23.550000000000004|2|0|0.5882352941176471|2|3|1|20|0|0.8262044353756373|0.2010920011499489|1.6909504759651028|-1.4849959215435553|1|0|False|1|1
55179|(5R,6S)-12-methyl-5,6-dihydrobenzo[a]acridine-5,6-diol|Cc1c2c(nc3ccccc13)C(O)C(O)c1ccccc1-2|21|277.32300000000004|3.290620000000001|53.35000000000001|3|2|0.1666666666666666|0|4|3|21|4|0.6626794146823604|0.5082064900243629|3.043259203890164|0.2001594743880618|1|0|False|1|1
55180|3-methoxy-7-methylbenzo[c]acridine|COc1ccc2c(ccc3c(C)c4ccccc4nc32)c1|21|273.335|4.858220000000004|22.12|2|0|0.1052631578947368|1|4|4|21|0|0.3648464246834353|0.2560657159721887|1.92724286381174|-0.3360815308177618|1|0|False|1|1
55182|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride|O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1|27|388.8950000000002|3.148200000000002|53.010000000000005|4|1|0.3809523809523809|8|3|2|27|2|0.7038936958101741|0.7484886097608765|2.4763029972544217|-1.2112370839107784|1|0|False|1|1
55183|1-(4-fluorophenyl)-4-[3-(1H-indol-3-ylmethyl)-4-methylpiperazin-1-yl]butan-1-one|CN1CCN(CCCC(=O)c2ccc(F)cc2)CC1Cc1c[nH]c2ccccc12|29|393.5060000000001|4.128600000000003|39.34|3|1|0.375|7|4|3|29|2|0.6137569271428899|0.6847472832904714|2.741683926506518|-0.8675915572479632|1|0|False|1|1
55184|1-(4-fluorophenyl)-4-[methyl-[2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]amino]butan-1-one|CN(CCCC(=O)c1ccc(F)cc1)CCN1CCc2c([nH]c3ccccc23)C1|29|393.50600000000014|4.260000000000003|39.34|3|1|0.375|8|4|3|29|0|0.5814487867090445|0.6622023909073016|2.3646297566860603|-1.088854970667869|1|0|True|1|1
55186|(2S)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate|NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O|29|405.4950000000002|1.2352000000000007|132.95999999999998|5|4|0.5714285714285714|12|2|1|29|6|0.3844882105003128|0.2800705305986831|3.172402687291566|0.2010047927267621|1|0|False|1|1
55187|(2S)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid|NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O|29|405.4950000000002|1.2352000000000007|132.95999999999998|5|4|0.5714285714285714|12|2|1|29|6|0.3844882105003128|0.2800705305986831|3.172402687291566|0.2010047927267621|1|0|False|1|1
55190|4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione;hydrochloride|CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1|26|359.47400000000016|1.5539999999999996|69.64000000000001|6|0|0.6842105263157895|6|3|1|26|0|0.5670068538462075|0.4473356917955544|2.4409284499626214|-1.309409000775762|1|0|False|1|1
55191|4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione|CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1|26|359.47400000000016|1.5539999999999996|69.64000000000001|6|0|0.6842105263157895|6|3|1|26|0|0.5670068538462075|0.4473356917955544|2.4409284499626214|-1.309409000775762|1|0|False|1|1
55192|(2-hydroxy-4-pentoxyphenyl)-phenylmethanone|CCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1|21|284.355|4.192200000000004|46.53|3|1|0.2777777777777778|7|2|2|21|0|0.6122058882111814|0.5866605121050104|1.7225097742783235|-0.1727493813034999|1|0|False|1|1
55193|N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine|COc1ccc(CCNC2COc3ccccc3C2)cc1OC|23|313.3970000000001|2.839600000000001|39.72|4|1|0.3684210526315789|6|3|2|23|2|0.8900403628738693|0.6716017119722631|2.4715806165682785|-0.2228164393911043|1|0|False|1|1
55194|3-(8-chloro-6-methylbenzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCCC1(C)Sc2ccccc2Oc2ccc(Cl)cc21|23|348.91900000000004|4.377900000000004|13.670000000000002|2|1|0.3684210526315789|4|3|2|23|2|0.8807330551440189|0.3734624997869699|3.9894101811713|-0.2027485113713608|1|0|False|1|1
55195|3-(8-chloro-6-methylbenzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1(C)Sc2ccccc2Oc2ccc(Cl)cc21|23|347.911|5.795000000000005|12.47|3|0|0.3684210526315789|4|3|2|23|2|0.6935752930216886|0.3750561135175727|3.151751956319228|-0.4785829284650565|0|0|False|1|1
55199|(2S,7S,9S)-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene|CCCN1CCOC2c3cccc4c3C(CN4)CC21|19|258.36499999999995|2.7513000000000005|24.5|3|1|0.625|2|4|1|19|6|0.8825024304307874|0.2916082051529837|3.878424865583014|0.3898103053158315|1|0|False|1|1
55201|10-bromo-6-methyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene|CN1CCOC2c3cccc4[nH]c(Br)c(c34)CC21|18|307.1910000000001|2.858200000000001|28.26|2|1|0.4285714285714285|0|4|2|18|4|0.8104826126301353|0.3267114372450106|3.6551762165505|0.9635176513273832|1|0|False|1|1
55207|N,N-diethyl-2-[2-(phenyliminomethyl)phenoxy]ethanamine|CCN(CC)CCOc1ccccc1C=Nc1ccccc1|22|296.41400000000004|4.157800000000004|24.83|3|0|0.3157894736842105|8|2|2|22|0|0.6833578347830839|0.4127712013601389|2.069206289879066|-1.4613041809598906|1|0|False|1|1
55208|diethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-prop-2-enylazanium|C=CC[N+](CC)(CC)CC(=O)Nc1c(C)cc(C)cc1C|21|289.44300000000004|3.5929600000000024|29.1|1|1|0.5|7|1|1|21|0|0.6029644625741284|0.2521925475554351|2.8526101039486527|-0.627866904183819|1|0|False|1|1
55209|diethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-prop-2-ynylazanium|C#CC[N+](CC)(CC)CC(=O)Nc1c(C)cc(C)cc1C|21|287.427|3.040160000000002|29.1|1|1|0.5|6|1|1|21|0|0.6321880297437069|0.2513798260236456|2.9542408731794225|-0.7868362874423714|1|0|False|1|1
55210|benzyl-diethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium|CC[N+](CC)(CC(=O)Nc1c(C)cc(C)cc1C)Cc1ccccc1|25|339.50300000000004|4.607160000000004|29.1|1|1|0.4090909090909091|7|2|2|25|0|0.7335483096750376|0.3759148558152593|2.4597368549057386|-0.6444049816022719|1|0|False|1|1
55211|(2-chlorophenyl)methyl-diethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium|CC[N+](CC)(CC(=O)Nc1c(C)cc(C)cc1C)Cc1ccccc1Cl|26|373.9480000000001|5.260560000000005|29.1|1|1|0.4090909090909091|7|2|2|26|0|0.6586761963693104|0.3875002017256608|2.569461342118048|-0.9753267187662|0|0|False|1|1
55213|3-chloro-N-[[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]aniline|COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(CNc1cccc(Cl)c1)CC2|33|461.99300000000017|6.050000000000004|49.52|4|2|0.2592592592592592|7|5|4|33|2|0.3514740335676592|0.7818217204714574|2.978234020163632|-0.2462780889091736|0|1|False|1|1
55214|N-[[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methylaniline|COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(CNc1ccccc1C)CC2|33|441.5750000000002|5.705020000000005|49.52|4|2|0.2857142857142857|7|5|4|33|2|0.3859625941865046|0.7778768536723482|2.948998443240555|-0.1277604071059615|0|1|False|1|1
55215|N-[[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyridin-2-amine|COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(CNc1ccccn1)CC2|32|428.5360000000002|4.791600000000003|62.41|5|2|0.2692307692307692|7|5|4|32|2|0.4431043139404368|0.8432016519485416|3.037757939338209|-0.1042007345490228|1|1|False|1|1
55216|3,5-dichloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide|CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC|22|347.2420000000001|2.9217000000000013|61.80000000000001|4|2|0.5333333333333333|5|2|1|22|2|0.8598510559963801|0.5482577923371537|2.881253351183039|-0.7923265841691951|1|0|False|1|1
55217|3-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide|CCc1ccc(OC)c(C(=O)NCC2CCCN2CC)c1O|22|306.406|2.1773|61.8|4|2|0.5882352941176471|6|2|1|22|2|0.8454432628161371|0.5267772373460213|2.772990614739154|-0.5512276687206543|1|0|False|1|1
55218|diethyl-[2-(1-phenylsulfanylcyclopropanecarbonyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C1(Sc2ccccc2)CC1|20|294.4400000000001|1.7792|30.74|3|1|0.5625|8|2|1|20|0|0.7415358222717137|0.358143432329765|3.6886292569299|-0.1889471008878299|1|0|False|1|1
55220|1-methylnaphtho[2,1-b][1]benzothiole|Cc1cccc2ccc3sc4ccccc4c3c12|18|248.35|5.516120000000004|0.0|1|0|0.0588235294117647|0|4|4|18|0|0.384349115880374|0.2589071445628245|2.032773045730666|-0.9135341200047332|0|0|False|1|1
55221|3-methylnaphtho[2,1-b][1]benzothiole|Cc1ccc2c(ccc3sc4ccccc4c32)c1|18|248.35|5.516120000000004|0.0|1|0|0.0588235294117647|0|4|4|18|0|0.384349115880374|0.2589071445628245|1.941372755454904|-0.894520383673011|0|0|False|1|1
55222|N-[[1-(1H-indol-3-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylaniline|COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(CNc1ccc(C)cc1)CC2|33|441.5750000000002|5.705020000000005|49.52|4|2|0.2857142857142857|7|5|4|33|2|0.3859625941865046|0.7778768536723482|2.9321032509328635|-0.0872122797922948|0|1|False|1|1
55223|4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid|O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1|20|272.2559999999999|2.4819|83.83|4|2|0.0666666666666666|5|2|2|20|0|0.8167774839867951|0.7253322762383253|1.952368542644184|-0.011150763299135|1|0|False|1|1
55224|N-phenyl-N'-(4-propan-2-yloxyphenyl)ethanimidamide|CC(=Nc1ccc(OC(C)C)cc1)Nc1ccccc1|20|268.36|4.635800000000003|33.62|2|1|0.2352941176470588|4|2|2|20|0|0.6472742691590111|0.4198937411059264|2.0627206536910343|-1.0010537535388695|1|0|False|1|1
55225|N,N'-bis(4-propan-2-yloxyphenyl)ethanimidamide|CC(=Nc1ccc(OC(C)C)cc1)Nc1ccc(OC(C)C)cc1|24|326.44000000000005|5.4230000000000045|42.85|3|1|0.35|6|2|2|24|0|0.5688764147077382|0.6015012709023903|2.2279230450922007|-0.78730631533185|0|0|False|1|1
55226|N-(4-ethoxyphenyl)-N'-(4-propan-2-yloxyphenyl)ethanimidamide|CCOc1ccc(NC(C)=Nc2ccc(OC(C)C)cc2)cc1|23|312.413|5.034500000000004|42.85|3|1|0.3157894736842105|6|2|2|23|0|0.6003558584821257|0.593233137135003|2.1340010747489817|-1.1012180751395826|0|0|False|1|1
55227|N-(2-ethoxyphenyl)-N'-(2-propan-2-yloxyphenyl)ethanimidamide|CCOc1ccccc1NC(C)=Nc1ccccc1OC(C)C|23|312.41300000000007|5.034500000000004|42.85|3|1|0.3157894736842105|6|2|2|23|0|0.6003558584821257|0.593233137135003|2.2859317256365568|-1.065490363231135|0|0|False|1|1
55228|N'-(2-propan-2-yloxyphenyl)-N-(4-propan-2-yloxyphenyl)ethanimidamide|CC(=Nc1ccccc1OC(C)C)Nc1ccc(OC(C)C)cc1|24|326.44000000000005|5.423000000000004|42.85|3|1|0.35|6|2|2|24|0|0.5688764147077383|0.6015012709023903|2.319816041647883|-0.8592261317147956|0|0|False|1|1
55229|N-naphthalen-2-yl-N'-(4-propan-2-yloxyphenyl)ethanimidamide|CC(=Nc1ccc(OC(C)C)cc1)Nc1ccc2ccccc2c1|24|318.42|5.789000000000005|33.62|2|1|0.1904761904761904|4|3|3|24|0|0.48777555202815|0.4861272558867324|2.158078288939852|-0.928715028248704|0|0|False|1|1
55230|N-[3-(dimethylamino)propyl]-N-(2,6-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide|COc1cc(C=CC(=O)N(CCCN(C)C)c2c(C)cccc2C)cc(OC)c1OC|31|426.5570000000001|4.327340000000004|51.24000000000001|5|0|0.4|10|2|2|31|0|0.5295691855993284|0.5271356655169932|2.432151848398778|-0.4709702691975966|1|0|False|1|1
55231|N-[3-(dimethylamino)-2-methylpropyl]-N-(2,6-dimethylphenyl)-2-phenylacetamide|Cc1cccc(C)c1N(CC(C)CN(C)C)C(=O)Cc1ccccc1|25|338.49500000000006|4.076840000000003|23.55|2|0|0.4090909090909091|7|2|2|25|2|0.7594165983224516|0.3594140749701966|2.6999509626143947|-0.8891621382742919|1|0|False|1|1
55232|2-[3-(4-phenylpiperazin-1-yl)propoxy]benzaldehyde|O=Cc1ccccc1OCCCN1CCN(c2ccccc2)CC1|24|324.42400000000004|3.090200000000002|32.78|4|0|0.35|7|3|2|24|0|0.5786916654553401|0.5425425580912987|1.8647287953226288|-1.2441702329236544|1|0|False|1|1
55233|3-[3-(4-phenylpiperazin-1-yl)propoxy]benzaldehyde|O=Cc1cccc(OCCCN2CCN(c3ccccc3)CC2)c1|24|324.42400000000004|3.090200000000001|32.78|4|0|0.35|7|3|2|24|0|0.5786916654553401|0.5425425580912987|1.870220452960764|-1.2832909067218583|1|0|False|1|1
55234|4-[3-(4-phenylpiperazin-1-yl)propoxy]benzaldehyde|O=Cc1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1|24|324.4240000000001|3.090200000000002|32.78|4|0|0.35|7|3|2|24|0|0.5786916654553401|0.5425425580912987|1.8242141691037776|-1.1685063587750837|1|0|False|1|1
55235|6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-naphthalen-1-one;dihydrochloride|O=C1CCCc2cc(OCCCN3CCN(c4ccccc4)CC3)ccc21|27|364.4890000000001|3.796700000000003|32.78|4|0|0.4347826086956521|6|4|2|27|0|0.7302065678006486|0.5667206184582544|2.031784615684174|-1.0811234539073706|1|0|False|1|1
55236|6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-naphthalen-1-one|O=C1CCCc2cc(OCCCN3CCN(c4ccccc4)CC3)ccc21|27|364.4890000000001|3.796700000000003|32.78|4|0|0.4347826086956521|6|4|2|27|0|0.7302065678006486|0.5667206184582544|2.031784615684174|-1.0811234539073706|1|0|False|1|1
55237|7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-naphthalen-1-one|O=C1CCCc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc21|27|364.489|3.796700000000003|32.78|4|0|0.4347826086956521|6|4|2|27|0|0.7302065678006486|0.5667206184582544|2.041864615684176|-1.0953174055387818|1|0|False|1|1
55238|3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]benzaldehyde|COc1ccc(N2CCN(CCCOc3cccc(C=O)c3)CC2)cc1|26|354.4500000000001|3.0988000000000016|42.010000000000005|5|0|0.3809523809523809|8|3|2|26|0|0.5382334379249424|0.5962663538607392|1.937556007682284|-1.1849000753697847|1|0|True|1|1
55239|4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]benzaldehyde|COc1ccc(N2CCN(CCCOc3ccc(C=O)cc3)CC2)cc1|26|354.4500000000001|3.0988000000000016|42.010000000000005|5|0|0.3809523809523809|8|3|2|26|0|0.5382334379249424|0.5962663538607392|1.8945764530264133|-1.0380557351345692|1|0|True|1|1
55240|3-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]benzaldehyde|O=Cc1cccc(OCCCN2CCN(c3ccc(Cl)cc3)CC2)c1|25|358.869|3.7436000000000025|32.78|4|0|0.35|7|3|2|25|0|0.5572473661751984|0.5624178750852026|1.941191383700352|-1.460754308801704|1|0|False|1|1
55241|3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzaldehyde;dihydrochloride|O=Cc1cccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1|28|392.4210000000001|4.109000000000004|32.78|4|0|0.3809523809523809|7|3|2|28|0|0.5245234779646011|0.5788309086882173|2.1332921600472776|-1.5029771975974862|1|0|False|1|1
55242|3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzaldehyde|O=Cc1cccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1|28|392.4210000000001|4.109000000000004|32.78|4|0|0.3809523809523809|7|3|2|28|0|0.5245234779646011|0.5788309086882173|2.1332921600472776|-1.5029771975974862|1|0|False|1|1
55243|4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzaldehyde|O=Cc1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1|28|392.4210000000001|4.109000000000004|32.78|4|0|0.3809523809523809|7|3|2|28|0|0.524523477964601|0.5788309086882173|2.0924615831242|-1.4298790421207503|1|0|False|1|1
55244|2-chloro-3-propoxynaphthalene-1,4-dione|CCCOC1=C(Cl)C(=O)c2ccccc2C1=O|17|250.681|2.942600000000001|43.370000000000005|3|0|0.2307692307692307|3|2|1|17|0|0.8284343445862532|0.3015008599581925|2.268802097388837|0.0098195710894823|1|0|True|1|1
55251|2-[4-(trifluoromethyl)phenyl]benzoic acid|O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1|19|266.218|4.0706000000000016|37.3|1|1|0.0714285714285714|2|2|2|19|0|0.8891218917447854|0.3148821601602118|1.6293897719268848|-0.7459743463088842|1|0|False|1|1
55252|diethyl-[2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]azanium;chloride|CC[NH+](CC)CCOc1ccc(C2c3ccc(OC)cc3OC(C)(C)C2c2ccccc2)cc1|34|460.6380000000002|5.085400000000005|32.13|3|1|0.4|9|4|3|34|4|0.4830107271121857|0.578724074642024|3.8461236068881473|0.4645365154340587|0|1|False|1|1
55253|N,N-diethyl-2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethanamine|CCN(CC)CCOc1ccc(C2c3ccc(OC)cc3OC(C)(C)C2c2ccccc2)cc1|34|459.6300000000002|6.502500000000008|30.930000000000003|4|0|0.4|9|4|3|34|4|0.3653014294392891|0.5548639433274318|3.155204812280693|0.0936731409702353|0|1|False|1|1
55254|2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl-dimethylazanium;chloride|COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCC[NH+](C)C)cc1|32|432.5840000000002|4.305200000000003|32.13|3|1|0.3571428571428571|7|4|3|32|4|0.6040142894773923|0.6663138670876464|3.6996290418302618|0.5591701284600624|1|1|False|1|1
55255|2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]-N,N-dimethylethanamine|COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN(C)C)cc1|32|431.57600000000025|5.722300000000005|30.93|4|0|0.3571428571428571|7|4|3|32|4|0.4785512124599636|0.6418864058395617|3.086144003791378|0.278950251229875|0|1|False|1|1
55256|2-[(2-aminopurin-9-yl)methoxy]ethanol|Nc1ncc2ncn(COCCO)c2n1|15|209.209|-0.6251000000000002|99.08|7|2|0.375|4|2|2|15|0|0.6505777796577458|0.5243618745279653|2.70478714384864|-0.5000733637828533|1|0|False|1|1
55257|(2S)-2-amino-N'-(2-oxo-2-phenothiazin-10-ylethyl)propanehydrazide|CC(N)C(=O)NNCC(=O)N1c2ccccc2Sc2ccccc21|24|342.4240000000001|1.7839|87.46|5|3|0.1764705882352941|4|3|2|24|2|0.7374656101512005|0.7050082610381784|3.004656463144672|-0.8788184191576581|1|0|False|1|1
55262|1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|[N-]=[N+]=NC1CC(n2ccc(=O)[nH]c2=O)OC1CO|18|253.218|-0.5047000000000004|133.08|6|2|0.5555555555555556|3|2|1|18|6|0.426127945330282|0.3840647251251495|3.933510490907554|1.071412579628417|1|0|True|1|1
55263|4-ethyl-5-(pyridine-4-carbonyl)-1,3-dihydroimidazol-2-one|CCc1[nH]c(=O)[nH]c1C(=O)c1ccncc1|16|217.228|0.8914000000000001|78.61|3|2|0.1818181818181818|3|2|2|16|0|0.7492570731977501|0.5315545644743027|2.527865398425256|-0.7582029192284249|1|0|False|1|1
55279|chrysen-5-ol|Oc1cc2ccccc2c2ccc3ccccc3c12|19|244.293|4.851800000000003|20.23|1|1|0.0|0|4|4|19|0|0.4382001128928585|0.2321702575391948|1.8210827347333087|0.5158110695688737|1|0|False|1|1
55281|1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione|CC#Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O|20|282.252|-2.4805|124.78|7|4|0.5|2|2|1|20|8|0.4451299476261082|0.2283271865039197|3.864443493702847|1.26081100356726|1|0|False|1|1
55284|N,N-bis(2-chloroethyl)-4-propoxyaniline|CCCOc1ccc(N(CCCl)CCCl)cc1|17|276.20699999999994|3.759400000000003|12.47|2|0|0.5384615384615384|8|1|1|17|0|0.6702365085361286|0.2005600944073966|2.1483204279944026|-0.9175044399688116|1|0|True|1|1
55285|1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine|c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1|33|442.6030000000002|5.073600000000004|24.94|4|0|0.3793103448275862|8|5|3|33|0|0.4860922121903034|0.5939819356274647|2.4182648216218965|-0.5669850544392303|0|1|False|1|1
55286|2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-1-carboxylic acid;dihydrate|CC(NC(CCc1ccccc1)C(=O)O)C(=O)C1CCCN1C(=O)O|25|348.39900000000017|1.7619999999999998|106.94|4|3|0.5|8|2|1|25|6|0.6607780715061924|0.4666796960914733|3.2338279465772324|0.024788960205412|1|0|False|1|1
55287|2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-1-carboxylic acid|CC(NC(CCc1ccccc1)C(=O)O)C(=O)C1CCCN1C(=O)O|25|348.39900000000017|1.7619999999999998|106.94|4|3|0.5|8|2|1|25|6|0.6607780715061924|0.4666796960914733|3.2338279465772324|0.024788960205412|1|0|False|1|1
55288|1-methoxy-2-nitrobenzo[e][1]benzofuran|COc1c([N+](=O)[O-])oc2ccc3ccccc3c12|18|243.218|3.502800000000001|65.51|4|0|0.0769230769230769|2|3|3|18|0|0.5099675074346546|0.5484972355950523|2.434281489340332|-0.0940182832007277|1|0|False|1|1
55290|1,2,7,8-tetrabromodibenzofuran|Brc1cc2oc3ccc(Br)c(Br)c3c2cc1Br|17|483.7790000000001|6.636000000000001|13.14|1|0|0.0|0|3|3|17|0|0.3494323222764343|0.2389043521279763|2.7288420319223885|0.4205484311425354|0|0|False|1|1
55291|1,2,8-tribromodibenzofuran|Brc1ccc2oc3ccc(Br)c(Br)c3c2c1|16|404.883|5.873500000000001|13.14|1|0|0.0|0|3|3|16|0|0.456147104870911|0.2328069796862955|2.403628475348331|0.1734879866581312|0|0|False|1|1
55292|2,3,8-tribromodibenzofuran|Brc1ccc2oc3cc(Br)c(Br)cc3c2c1|16|404.883|5.873500000000001|13.14|1|0|0.0|0|3|3|16|0|0.456147104870911|0.2328069796862955|2.3145453984252544|-0.1146906669113687|0|0|False|1|1
55293|1-chlorodibenzofuran|Clc1cccc2oc3ccccc3c12|14|202.64|4.239400000000002|13.14|1|0|0.0|0|3|3|14|0|0.531560836348283|0.1916403788478319|1.8761271147728136|-0.3186881336414928|1|0|False|1|1
55298|N,N-dimethyl-3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propan-1-amine|CN(C)CCCC1(c2ccccc2)c2ccccc2CSc2ccccc21|27|373.5650000000001|5.968500000000006|3.24|2|0|0.28|5|4|3|27|2|0.5420091379043646|0.5186950968023798|2.931099334607429|-0.2690829476394184|0|0|False|1|1
55300|N,N-dimethyl-3-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)propan-1-amine|CN(C)CCCc1ccc2c(c1)SCc1ccccc1C2c1ccccc1|27|373.56500000000005|5.966700000000007|3.24|2|0|0.28|5|4|3|27|2|0.542155744237951|0.5186997617928372|2.793859412504215|-0.3761727067260887|0|0|False|1|1
55301|2-(butylamino)-N-(3-chlorophenyl)butanamide|CCCCNC(CC)C(=O)Nc1cccc(Cl)c1|18|268.788|3.4468000000000023|41.13|2|2|0.5|7|1|1|18|2|0.7439703065453872|0.3260503855028537|2.306437881526658|-1.4342135498082833|1|0|False|1|1
55304|1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)ethyl]-1-propan-2-ylurea|CCN(CC)CCNC(=O)N(CCS(=O)(=O)c1ccccc1)C(C)C|25|369.53100000000006|2.2221|69.72|4|1|0.6111111111111112|10|1|1|25|0|0.6865200755217581|0.429950808537844|2.3360218244119366|-1.851748941702172|1|0|False|1|1
55305|1-(4-iodophenyl)-N-propan-2-ylpropan-2-amine;hydrochloride|CC(C)NC(C)Cc1ccc(I)cc1|14|303.187|3.220200000000002|12.03|1|1|0.5|4|1|1|14|2|0.8422566341126255|0.204005812056216|2.52617029628761|-1.0305707285850711|1|0|False|1|1
55306|2-methyl-2-thiophen-2-yl-1,3-dithiolane|CC1(c2cccs2)SCCS1|11|202.369|3.400800000000002|0.0|3|0|0.5|1|2|1|11|0|0.684343722589334|0.2742412833998299|3.5841556247587683|-1.0866167883767182|1|0|False|1|1
55313|[1-(1-benzothiophene-3-carbonyloxy)-2-methylpropan-2-yl]-dimethylazanium;chloride|C[NH+](C)C(C)(C)COC(=O)c1csc2ccccc12|19|278.39700000000005|1.9812|30.74|3|1|0.4|4|2|2|19|0|0.8670533428501266|0.5002004925303223|3.240975570743453|-0.8625860944822578|1|0|False|1|1
55315|2-(1-benzothiophene-3-carbonylamino)ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)c1csc2ccccc12|19|277.413|1.5557999999999994|33.54|2|2|0.4|6|2|2|19|0|0.825220002119542|0.4328002786036053|3.296674584550158|-1.287968652506558|1|0|False|1|1
55316|N-[2-(diethylamino)ethyl]-1-benzothiophene-3-carboxamide|CCN(CC)CCNC(=O)c1csc2ccccc12|19|276.40500000000003|2.972900000000001|32.34|3|1|0.4|6|2|2|19|0|0.8794625145920808|0.5282885529962875|2.0613720204475943|-1.9800133599370848|1|0|False|1|1
55318|9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N,N-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide;dihydrochloride|CN(C)S(=O)(=O)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2|31|465.6160000000002|2.434300000000001|64.09|6|1|0.4545454545454545|5|4|2|31|2|0.7319559126937359|0.7986891025777745|3.1173155278374063|-1.328273469726639|1|0|False|1|1
55319|9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N,N-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide|CN(C)S(=O)(=O)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2|31|465.6160000000002|2.434300000000001|64.09|6|1|0.4545454545454545|5|4|2|31|2|0.7319559126937359|0.7986891025777745|3.1173155278374063|-1.328273469726639|1|0|False|1|1
55326|(2-methylphenyl)-(4-phenylphenyl)methanone|Cc1ccccc1C(=O)c1ccc(-c2ccccc2)cc1|21|272.34700000000004|4.893020000000004|17.07|1|0|0.05|3|3|3|21|0|0.6201284438696459|0.264203024500326|1.4393724981118652|-0.6742428169006094|1|0|False|1|1
55327|1,2,5-trichloro-3,4-dimethoxybenzene|COc1c(Cl)cc(Cl)c(Cl)c1OC|13|241.501|3.6640000000000015|18.46|2|0|0.25|2|1|1|13|0|0.7357474658215206|0.1850756532204604|2.1839397500088253|-0.2316052845135307|1|0|False|1|1
55329|1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine;hydrate|CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C|18|245.33|2.3547800000000008|73.1|3|2|0.4615384615384615|2|1|1|18|2|0.3628973046812223|0.3682680880094527|3.39462304950154|-0.995232951161022|1|0|False|1|1
55331|(3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid|COc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2|34|470.5220000000003|2.1058000000000003|125.40000000000002|6|3|0.4|10|3|2|34|6|0.4821706204617726|0.5252655027940486|3.3197741409720445|-0.0319714420128617|1|0|False|1|1
55333|tert-butyl-[3-[(2-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)oxy]-2-hydroxypropyl]azanium;chloride|CCOC(=O)c1sc2c(c1OCC(O)C[NH2+]C(C)(C)C)CCCC2|24|356.5080000000002|1.9051999999999991|72.37|5|2|0.7222222222222222|7|2|1|24|2|0.7321828728765519|0.5802468550717811|3.82189181896532|-0.746836804848499|1|0|False|1|1
55337|[(1S,2R)-2-ethoxycarbonyl-2-phenylcyclopropyl]methyl-methylazanium;chloride|CCOC(=O)C1(c2ccccc2)CC1C[NH2+]C|17|234.319|0.7006|42.91|2|1|0.5|5|2|1|17|4|0.7621416424307368|0.2994581891269258|3.91371716529855|0.3199306124051117|1|0|False|1|1
55339|benzyl-[[(1S,2R)-2-ethoxycarbonyl-2-phenylcyclopropyl]methyl]azanium;chloride|CCOC(=O)C1(c2ccccc2)CC1C[NH2+]Cc1ccccc1|23|310.417|2.271|42.91|2|1|0.35|7|3|2|23|4|0.7973307395710035|0.4758836125589739|3.683939811081656|0.2117846937889521|1|0|False|1|1
55343|[(1S,2R)-2-ethoxycarbonyl-2-phenylcyclopropyl]methyl-methyl-(2-phenylethyl)azanium;chloride|CCOC(=O)C1(c2ccccc2)CC1C[NH+](C)CCc1ccccc1|25|338.47100000000006|2.2648|30.74|2|1|0.4090909090909091|8|3|2|25|6|0.7487149246821498|0.4351044496654173|3.938841993399975|0.24124287192218|1|0|False|1|1
55357|[(1S,2R)-2-ethoxycarbonyl-2-(4-methoxyphenyl)cyclopropyl]methyl-dimethylazanium;chloride|CCOC(=O)C1(c2ccc(OC)cc2)CC1C[NH+](C)C|20|278.372|0.6605000000000008|39.97|3|1|0.5625|6|2|1|20|4|0.7772308719674289|0.3807152264195476|3.944201728499781|0.3132897938123949|1|0|False|1|1
55372|1-[1-hydroxybutyl(phenyl)phosphinothioyl]butan-1-ol|CCCC(O)P(=S)(c1ccccc1)C(O)CCC|18|286.3770000000001|3.0284000000000013|40.46|3|2|0.5714285714285714|7|1|1|18|4|0.7569780220287765|0.404734723002195|3.800845797518982|0.0078074796435055|1|0|False|1|1
55373|N-[bis[(4-methylanilino)methyl]phosphanylmethyl]-4-methylaniline|Cc1ccc(NCP(CNc2ccc(C)cc2)CNc2ccc(C)cc2)cc1|28|391.49900000000014|6.602360000000005|36.09|3|3|0.25|9|3|3|28|0|0.3595776681239111|0.5238640153638883|2.473605397941993|-0.3950415359348892|0|0|False|1|1
55374|N-[[anilinomethyl(phenyl)boranyl]methyl]aniline|c1ccc(NCB(CNc2ccccc2)c2ccccc2)cc1|23|300.21400000000006|3.6910000000000025|24.06|2|2|0.1|7|3|3|23|0|0.6502830165649668|0.4607432467678603|2.4709231907377625|-0.3369770266164826|1|0|False|1|1
55375|4-methyl-N-[[(4-methylanilino)methyl-phenylphosphoryl]methyl]aniline|Cc1ccc(NCP(=O)(CNc2ccc(C)cc2)c2ccccc2)cc1|26|364.4290000000001|5.431040000000004|41.13|3|2|0.1818181818181818|7|3|3|26|0|0.5492805872690147|0.6856083614873272|2.442443643309815|-0.4177448625185307|0|0|False|1|1
55377|1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone|CN1CCN(CC(=O)c2ccc(C3CCCC3)cc2)CC1|21|286.41900000000004|2.774300000000001|23.55|3|0|0.6111111111111112|4|3|1|21|0|0.795255429311747|0.2845762785935445|1.903627226989548|-1.0343567733108718|1|0|False|1|1
55379|1-(4-cyclopentylphenyl)-2-(diethylamino)ethanone|CCN(CC)CC(=O)c1ccc(C2CCCC2)cc1|19|259.393|3.868700000000003|20.31|2|0|0.5882352941176471|6|2|1|19|0|0.7228140186290862|0.227071425589118|1.9590002255758|-0.7780780078329632|1|0|False|1|1
55381|2-[benzyl(methyl)amino]-1-(4-cyclopentylphenyl)ethanone|CN(CC(=O)c1ccc(C2CCCC2)cc1)Cc1ccccc1|23|307.43699999999995|4.6589000000000045|20.31|2|0|0.3809523809523809|6|3|2|23|0|0.7234852266835394|0.3381601648306923|1.8266389692998963|-0.9458949444180998|1|0|False|1|1
55383|2-[benzyl(propan-2-yl)amino]-1-(4-cyclopentylphenyl)ethanone|CC(C)N(CC(=O)c1ccc(C2CCCC2)cc1)Cc1ccccc1|25|335.49100000000004|5.437500000000005|20.31|2|0|0.4347826086956521|7|3|2|25|0|0.6281732421381939|0.347029086551689|1.982832005407412|-0.877435922978432|0|0|False|1|1
55385|1-(4-cyclopentylphenyl)-2-piperidin-1-ylethanone|O=C(CN1CCCCC1)c1ccc(C2CCCC2)cc1|20|271.40399999999994|4.012800000000003|20.31|2|0|0.6111111111111112|4|3|1|20|0|0.7710860453626337|0.222685284358292|1.8209658605804864|-0.9536555095726754|1|0|False|1|1
55387|1-(4-cyclopentylphenyl)-2-morpholin-4-ylethanone|O=C(CN1CCOCC1)c1ccc(C2CCCC2)cc1|20|273.3759999999999|2.8591000000000006|29.540000000000003|3|0|0.5882352941176471|4|3|1|20|0|0.7900604683773599|0.2957304398025859|1.8978167080381123|-1.1907397296953754|1|0|False|1|1
55389|1-(4-cyclopentylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone|O=C(CN1CCN(CCO)CC1)c1ccc(C2CCCC2)cc1|23|316.4450000000001|2.1368|43.78|4|1|0.631578947368421|6|3|1|23|0|0.8167700215433449|0.485294284943739|1.9924890267051776|-0.9126520238692832|1|0|False|1|1
55390|6-imidazo[1,5-a]pyridin-5-ylhexanoic acid|O=C(O)CCCCCc1cccc2cncn12|17|232.28300000000004|2.5218000000000007|54.6|3|1|0.3846153846153846|6|2|2|17|0|0.7784761247704255|0.5722609316481714|2.485477570851547|-0.2475680288859999|1|0|False|1|1
55392|4-[4-(4-hydroxy-2-methylphenyl)hexan-3-yl]-3-methylphenol|CCC(c1ccc(O)cc1C)C(CC)c1ccc(O)cc1C|22|298.426|5.402040000000005|40.46|2|2|0.4|5|2|2|22|4|0.7753170452118223|0.4717667858062879|3.2649389406447504|0.2595978617437954|0|0|False|1|1
55393|N-[4-(2-fluorobenzoyl)-2,5-dimethylpyrazol-3-yl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide|Cc1nn(C)c(NC(=O)CNCCCN2CCCCC2C)c1C(=O)c1ccccc1F|31|429.5400000000001|2.891220000000001|79.26|6|2|0.5217391304347826|9|3|2|31|2|0.4733863896476336|0.7031155676985683|3.001272026511145|-1.800388370823426|1|0|False|1|1
55396|2,4-dioxo-4-(4-phenylphenyl)butanoic acid|O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)cc1|20|268.26800000000003|2.5801000000000007|71.44|3|1|0.0625|5|2|2|20|0|0.5136843163866713|0.61499254514488|1.751436125061769|-0.0382517173588|1|0|False|1|1
55397|(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline;hydrochloride|CCCN1CCCC2Cc3[nH]ncc3CC21|16|219.332|1.9989|31.92|2|1|0.7692307692307693|2|3|1|16|4|0.8247267604213178|0.2405314329198209|3.52827741396181|-0.4811720764718749|1|0|False|1|1
55406|2-(6-ethyl-5-phenylbenzo[b][1]benzoxepin-2-yl)oxy-N,N-dimethylethanamine|CCC1=C(c2ccccc2)c2ccc(OCCN(C)C)cc2Oc2ccccc21|29|385.50700000000006|6.101800000000006|21.700000000000003|3|0|0.2307692307692307|6|4|3|29|0|0.5114995847728567|0.4954597607729277|2.3751759105322154|-0.3270151925970757|0|0|False|1|1
55407|2-(6-ethyl-5-phenylbenzo[b][1]benzothiepin-2-yl)oxy-N,N-dimethylethanamine|CCC1=C(c2ccccc2)c2ccc(OCCN(C)C)cc2Sc2ccccc21|29|401.5750000000001|6.460700000000005|12.47|3|0|0.2307692307692307|6|4|3|29|0|0.470149446999402|0.4435553026032573|2.481728657784961|-0.622571593290938|0|0|False|1|1
55409|6-ethyl-5-phenyl-2-prop-2-enoxybenzo[b][1]benzothiepine|C=CCOc1ccc2c(c1)Sc1ccccc1C(CC)=C2c1ccccc1|27|370.5170000000001|7.085100000000006|9.23|2|0|0.12|5|4|3|27|0|0.4435612179392978|0.3216741907371847|2.505772310426142|-0.3708431202414888|0|0|False|1|1
55410|2-ethyl-3-phenyl-7-prop-2-enoxytricyclo[10.4.0.04,9]hexadeca-1(16),2,4(9),5,7,12,14-heptaene|C=CCOc1ccc2c(c1)CCc1ccccc1C(CC)=C2c1ccccc1|28|366.5040000000001|6.719100000000006|9.23|1|0|0.1851851851851851|5|4|3|28|0|0.4554800779463151|0.2687739186284439|2.349817300760224|-0.0044394234277178|0|0|False|1|1
55412|2-[3-(4-phenylpiperazin-1-yl)propoxy]aniline|Nc1ccccc1OCCCN1CCN(c2ccccc2)CC1|23|311.42900000000003|2.859900000000001|41.73|4|1|0.3684210526315789|6|3|2|23|0|0.6578151617816475|0.6789695998861206|1.7730915829285827|-1.3015074522753918|1|0|False|1|1
55413|3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline|Nc1cccc(OCCCN2CCN(c3ccccc3)CC2)c1|23|311.4290000000001|2.859900000000001|41.73|4|1|0.3684210526315789|6|3|2|23|0|0.6578151617816475|0.6789695998861206|1.7920730308923858|-1.491383383991122|1|0|False|1|1
55414|4-[3-(4-phenylpiperazin-1-yl)propoxy]aniline|Nc1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1|23|311.4290000000001|2.859900000000001|41.73|4|1|0.3684210526315789|6|3|2|23|0|0.6578151617816475|0.6789695998861206|1.7356723521593551|-1.3441041554577309|1|0|True|1|1
55415|4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]aniline|COc1cccc(N2CCN(CCCOc3ccc(N)cc3)CC2)c1|25|341.4550000000001|2.868500000000001|50.96|5|1|0.4|7|3|2|25|0|0.6198425102712355|0.761776603072894|1.8620976007709515|-1.3488623321519844|1|0|True|1|1
55416|4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]aniline|COc1ccc(N2CCN(CCCOc3ccc(N)cc3)CC2)cc1|25|341.4550000000001|2.868500000000001|50.96|5|1|0.4|7|3|2|25|0|0.6198425102712355|0.761776603072894|1.809998127641343|-1.1943876831369842|1|0|True|1|1
55417|4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]aniline|Nc1ccc(OCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1|24|345.87400000000014|3.5133000000000028|41.73|4|1|0.3684210526315789|6|3|2|24|0|0.6422560689152625|0.7054427459429475|1.8111459908032028|-1.505072185287325|1|0|True|1|1
55418|[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propoxy]phenyl]azanium;dichloride|[NH3+]c1ccc(OCCC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1|27|381.44200000000006|1.7527999999999997|44.55|2|2|0.4|6|3|2|27|0|0.7492562323561652|0.517230691928283|3.73476791987998|-1.0732718977254858|1|0|True|1|1
55419|4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]aniline|Nc1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1|27|379.4260000000001|3.878700000000003|41.73|4|1|0.4|6|3|2|27|0|0.6110191926396692|0.7278050567074522|2.015571915883976|-1.5891428201595117|1|0|True|1|1
55420|N-[2-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]acetamide|CC(=O)Nc1ccccc1OCCCN1CCN(c2ccccc2)CC1|26|353.466|3.236100000000002|44.81|4|1|0.3809523809523809|7|3|2|26|0|0.776423488995495|0.7214440365300814|1.8054363720547533|-1.6639317399359803|1|0|False|1|1
55421|N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetamide|COc1ccccc1N1CCN(CCCOc2ccc(NC(C)=O)cc2)CC1|28|383.4920000000001|3.2447000000000017|54.04|5|1|0.4090909090909091|8|3|2|28|0|0.7094730142258456|0.7768611281773524|1.855585322440442|-1.5346774379349826|1|0|False|1|1
55422|N-[4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetamide|COc1cccc(N2CCN(CCCOc3ccc(NC(C)=O)cc3)CC2)c1|28|383.4920000000001|3.2447000000000017|54.04|5|1|0.4090909090909091|8|3|2|28|0|0.7094730142258456|0.7768611281773523|1.87409985235497|-1.6204514211895642|1|0|False|1|1
55423|N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetamide|COc1ccc(N2CCN(CCCOc3ccc(NC(C)=O)cc3)CC2)cc1|28|383.4920000000001|3.2447000000000017|54.04|5|1|0.4090909090909091|8|3|2|28|0|0.7094730142258456|0.7768611281773523|1.827146006201125|-1.4825276274261714|1|0|True|1|1
55424|N-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]acetamide|CC(=O)Nc1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1|30|421.463|4.254900000000004|44.81|4|1|0.4090909090909091|7|3|2|30|0|0.6790938059613983|0.7618049014909959|2.023937562149955|-1.8169226766258264|1|0|False|1|1
55425|N-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride|c1ccc(N2CCN(CCCOc3ccc(NC4=Nc5ccccc5OC4)cc3)CC2)cc1|33|442.5630000000002|4.812200000000004|49.33|6|1|0.2962962962962963|7|5|3|33|0|0.5322622239279815|0.8404732830143816|2.424726360083435|-1.1004589219805487|1|1|False|1|1
55426|N-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine|c1ccc(N2CCN(CCCOc3ccc(NC4=Nc5ccccc5OC4)cc3)CC2)cc1|33|442.5630000000002|4.812200000000004|49.33|6|1|0.2962962962962963|7|5|3|33|0|0.5322622239279815|0.8404732830143816|2.424726360083435|-1.1004589219805487|1|1|False|1|1
55427|N-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-4,5-dihydro-3H-1-benzazepin-2-amine|c1ccc(N2CCN(CCCOc3ccc(NC4=Nc5ccccc5CCC4)cc3)CC2)cc1|34|454.6180000000003|5.756100000000006|40.1|5|1|0.3448275862068966|7|5|3|34|0|0.4611924800931818|0.8545058802364568|2.353460277943378|-1.2015610597818294|0|1|False|1|1
55429|4-[4-[[2-(methylamino)-2-oxoacetyl]sulfamoyl]anilino]-4-oxobutanoic acid|CNC(=O)C(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1|24|357.34400000000016|-0.9591999999999996|158.73999999999998|6|4|0.2307692307692307|6|1|1|24|0|0.477154586022673|0.3019367843122666|2.1395325636054032|-1.1032282449175834|1|0|False|1|1
55431|9,13-dioxa-5-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,11,14,16-heptaen-8-one|O=c1oc2cc3occc3cc2c2ccncc12|18|237.214|3.0874000000000006|56.24|4|0|0.0|0|4|4|18|0|0.3480902710515757|0.418994861883436|2.53266622425026|0.3201096273232111|1|0|False|1|1
55432|11-methyl-9,13-dioxa-5-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,11,14,16-heptaen-8-one|Cc1c2occc2cc2c1oc(=O)c1cnccc12|19|251.241|3.3958200000000014|56.24|4|0|0.0666666666666666|0|4|4|19|0|0.3548060880446872|0.426131135711594|2.71042600646158|0.213020592232021|1|0|False|1|1
55445|3-(1-propylpiperidin-3-yl)phenol|CCCN1CCCC(c2cccc(O)c2)C1|16|219.328|2.981600000000002|23.47|2|1|0.5714285714285714|3|2|1|16|2|0.8444734549140464|0.2446888119329817|2.401627466000134|-0.5531434378432499|1|0|False|1|1
55446|carboxymethyl-methyl-(3-oxo-3-phenylpropyl)azanium;chloride|C[NH+](CCC(=O)c1ccccc1)CC(=O)O|16|222.264|-0.1413|58.81|2|2|0.3333333333333333|6|1|1|16|2|0.6585469749216536|0.3194426213619267|3.5945102875264308|-0.06368889031205|1|0|False|1|1
55447|2-[methyl-(3-oxo-3-phenylpropyl)amino]acetic acid|CN(CCC(=O)c1ccccc1)CC(=O)O|16|221.256|1.2758|57.61|3|1|0.3333333333333333|6|1|1|16|0|0.7349700660011865|0.3970587761028042|1.806351272551132|-0.8212407782309248|1|0|False|1|1
55448|[3-(4-bromophenyl)-3-oxopropyl]-(carboxymethyl)-methylazanium;chloride|C[NH+](CCC(=O)c1ccc(Br)cc1)CC(=O)O|17|301.16|0.6211999999999998|58.81|2|2|0.3333333333333333|6|1|1|17|2|0.7574700834354066|0.3535004121837899|3.687505438713092|-0.247265092053047|1|0|False|1|1
55449|2-[[3-(4-bromophenyl)-3-oxopropyl]-methylamino]acetic acid|CN(CCC(=O)c1ccc(Br)cc1)CC(=O)O|17|300.152|2.0383|57.61|3|1|0.3333333333333333|6|1|1|17|0|0.8168421504190047|0.4377165335968423|1.9589702607703217|-0.960255104211988|1|0|False|1|1
55450|[3-(4-chlorophenyl)-3-oxopropyl]-(2-ethoxy-2-oxoethyl)-methylazanium;chloride|CCOC(=O)C[NH+](C)CCC(=O)c1ccc(Cl)cc1|19|284.763|0.9906|47.81|3|1|0.4285714285714285|7|1|1|19|2|0.6000138581767909|0.4034665734951644|3.491704381307782|-0.5660061691122947|1|0|False|1|1
55452|(2-ethoxy-2-oxoethyl)-methyl-[3-oxo-3-(4-phenylphenyl)propyl]azanium;chloride|CCOC(=O)C[NH+](C)CCC(=O)c1ccc(-c2ccccc2)cc1|24|326.416|2.0041999999999995|47.81|3|1|0.3|8|2|2|24|2|0.5961815014112544|0.587201026880202|3.173052164502137|-0.308065183587525|1|0|False|1|1
55454|(2-ethoxy-2-oxoethyl)-[3-oxo-3-(4-phenylphenyl)propyl]azanium;chloride|CCOC(=O)C[NH2+]CCC(=O)c1ccc(-c2ccccc2)cc1|23|312.389|2.0529|59.98|3|1|0.2631578947368421|8|2|2|23|0|0.4609429689745424|0.6096304934131563|2.6453341785682394|-0.3685896693424172|1|0|False|1|1
55457|3,5-dibromo-4-methylphenol|Cc1c(Br)cc(O)cc1Br|10|265.932|3.225620000000001|20.23|1|1|0.1428571428571428|0|1|1|10|0|0.7638084752998343|0.1716606508694583|2.450567591527584|0.23614848364231|1|0|False|1|1
55458|3,5-dibromo-2-chloro-4-methylphenol|Cc1c(Br)cc(O)c(Cl)c1Br|11|300.377|3.879020000000001|20.23|1|1|0.1428571428571428|0|1|1|11|0|0.7209791264404721|0.1786047033452858|2.8263228637697573|0.0387493927299181|1|0|False|1|1
55460|1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane|COc1cc(CCN2CCCN(C)CC2)cc(OC)c1OC|22|308.422|1.8924|34.17|5|0|0.6470588235294118|6|2|1|22|0|0.8016036253151144|0.3911066614000125|1.9596174018517687|-0.5794946047565364|1|0|False|1|1
55462|1,4-bis[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane|COc1cc(CCN2CCCN(CCc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC|35|488.62500000000034|3.531100000000003|61.860000000000014|8|0|0.5555555555555556|12|3|2|35|0|0.4497916734849019|0.3909402854067308|2.185658697034791|-0.2638197902600486|1|0|False|1|1
55463|3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one|O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3cc(F)ccc23)CC1|29|394.4500000000001|3.879600000000004|67.06|5|1|0.3636363636363636|5|5|4|29|0|0.5578596598327606|0.8169732359103822|2.4963270029691884|-1.6479255272239448|1|0|False|1|1
55464|1-(2-tert-butylquinolin-4-yl)-3-piperidin-4-ylpropan-1-ol|CC(C)(C)c1cc(C(O)CCC2CCNCC2)c2ccccc2n1|24|326.4839999999999|4.345500000000004|45.15|3|2|0.5714285714285714|4|3|2|24|2|0.8779960041360307|0.5979007983514427|2.9273297663120914|0.0590476752625249|1|0|False|1|1
55469|1-[1-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]piperidin-4-yl]imidazolidin-2-one|O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1|24|331.4160000000001|1.7060999999999995|54.040000000000006|4|1|0.6111111111111112|4|4|1|24|2|0.9124772442942276|0.4988480690677076|2.912799363533429|-0.7925917485454166|1|0|False|1|1
55470|2-[bis(2-hydroxyethyl)amino]ethanol;2-(4-chlorophenyl)sulfanylacetic acid|O=C(O)CSc1ccc(Cl)cc1|12|202.662|2.5167|37.3|2|1|0.125|3|1|1|12|0|0.7658115837109675|0.2673195540413237|1.6745863166525936|-1.466197556949|1|0|False|1|1
55471|2-(4-chlorophenyl)sulfanylacetic acid|O=C(O)CSc1ccc(Cl)cc1|12|202.662|2.5167|37.3|2|1|0.125|3|1|1|12|0|0.7658115837109675|0.2673195540413237|1.6745863166525936|-1.466197556949|1|0|False|1|1
55472|butanedioic acid;[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol|Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1|26|359.4740000000002|2.1743|75.44|7|2|0.5789473684210527|9|3|2|26|0|0.6685732153466958|0.5901172438077621|2.450288193917104|-1.350033859578231|1|0|False|1|1
55473|[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol|Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1|26|359.4740000000002|2.1743|75.44|7|2|0.5789473684210527|9|3|2|26|0|0.6685732153466958|0.5901172438077621|2.450288193917104|-1.350033859578231|1|0|False|1|1
55474|2-benzamido-3,5-diiodobenzoic acid|O=C(Nc1c(I)cc(I)cc1C(=O)O)c1ccccc1|20|493.0380000000001|3.846300000000002|66.4|2|2|0.0|3|2|2|20|0|0.639567791806389|0.552446299094711|2.1036509002865422|-1.0070712318591402|1|0|False|1|1
55475|3-formamido-2,4,6-triiodobenzoic acid|O=CNc1c(I)cc(I)c(C(=O)O)c1I|15|542.8360000000001|2.7669000000000006|66.4|2|2|0.0|3|1|1|15|0|0.4561221816884041|0.3845575580427655|3.2490692134784727|0.1764824485346467|0|0|False|1|1
55476|3-benzamido-2,4,6-triiodobenzoic acid|O=C(Nc1c(I)cc(I)c(C(=O)O)c1I)c1ccccc1|21|618.9340000000001|4.450900000000002|66.4|2|2|0.0|3|2|2|21|0|0.5000505050516391|0.5172480499264618|2.386928640675084|-0.4465755436511094|0|0|False|1|1
55477|3-(hexanoylamino)-2,4,6-triiodobenzoic acid|CCCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I|20|612.9710000000001|4.717400000000002|66.4|2|2|0.3846153846153846|6|1|1|20|0|0.3612064611008806|0.4014535277150648|2.616877188715094|-0.1308451880660549|0|0|False|1|1
55479|4-acetamido-3,5-diiodobenzoic acid|CC(=O)Nc1c(I)cc(C(=O)O)cc1I|15|430.967|2.5524000000000004|66.4|2|2|0.1111111111111111|2|1|1|15|0|0.7084646786609566|0.3536768471691622|2.464673947206282|-0.49850858966432|1|0|False|1|1
55480|[(1S,2R)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methylazanium;chloride|CCN(CC)C(=O)C1(c2ccccc2)CC1C[NH3+]|18|247.362|1.0545999999999998|47.95|1|1|0.5333333333333333|5|2|1|18|4|0.8305689644138935|0.2627585825388443|3.713787624834524|-0.1779000173507944|1|0|False|1|1
55481|(1R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide|CCN(CC)C(=O)C1(c2ccccc2)CC1CN|18|246.354|1.7714|46.33|2|1|0.5333333333333333|5|2|1|18|4|0.8603942445298216|0.3163204945925173|3.182527317142217|-0.0976151399223777|1|0|False|1|1
55482|2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-6-one|Cc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)[nH]c2=O)cn1|28|442.3610000000001|3.9648400000000015|83.56|5|2|0.3333333333333333|8|3|3|28|0|0.5162542343594771|0.9378069879482038|2.75368639081651|-0.8919758005186358|1|0|False|1|1
55483|4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol|Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O|26|356.51|3.6226000000000025|64.52|4|4|0.4545454545454545|13|2|2|26|0|0.3269052352648248|0.4142054881035936|2.0552373842005025|0.2289230086911499|1|0|True|1|1
55484|2-nitro-6,7,8,9-tetrahydrobenzo[e][1]benzofuran|O=[N+]([O-])c1cc2c3c(ccc2o1)CCCC3|16|217.224|3.219800000000001|56.28|3|0|0.3333333333333333|1|3|2|16|0|0.5439476832907834|0.3786427269584407|2.5360411174888|-0.5509686690786187|1|0|False|1|1
55485|2-nitro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran|O=[N+]([O-])c1cc2cc3c(cc2o1)CCCC3|16|217.224|3.219800000000001|56.28|3|0|0.3333333333333333|1|3|2|16|0|0.5439476832907834|0.3786427269584407|2.5666110171543526|-0.4412357178641|1|0|False|1|1
55486|1-methyl-2-nitro-6,7,8,9-tetrahydrobenzo[e][1]benzofuran|Cc1c([N+](=O)[O-])oc2ccc3c(c12)CCCC3|17|231.25099999999992|3.528220000000002|56.28|3|0|0.3846153846153846|1|3|2|17|0|0.5568819096507847|0.3848221276064716|2.756665620302094|-0.1677692790779941|1|0|False|1|1
55488|3-methyl-2-nitro-6,7,8,9-tetrahydrobenzo[g][1]benzofuran|Cc1c([N+](=O)[O-])oc2c3c(ccc12)CCCC3|17|231.25099999999995|3.528220000000002|56.28|3|0|0.3846153846153846|1|3|2|17|0|0.5568819096507847|0.3848221276064716|2.696429081840556|-0.1458932923650883|1|0|False|1|1
55489|2-nitro-6,7,8,9-tetrahydrobenzo[g][1]benzofuran|O=[N+]([O-])c1cc2ccc3c(c2o1)CCCC3|16|217.2239999999999|3.219800000000002|56.28|3|0|0.3333333333333333|1|3|2|16|0|0.5439476832907832|0.3786427269584407|2.6356070037764265|-0.2397248627407875|1|0|False|1|1
55490|2,3-dichlorofluoranthene|Clc1cc2c3c(cccc3c1Cl)-c1ccccc1-2|18|271.146|5.794000000000003|0.0|0|0|0.0|0|4|3|18|0|0.3792013276523547|0.2691142636446277|2.0303964910806727|-0.3282400571981554|0|0|False|1|1
55491|2-[2-(2,3,5,6-tetrachlorophenoxy)phenyl]acetic acid|O=C(O)Cc1ccccc1Oc1c(Cl)c(Cl)cc(Cl)c1Cl|21|366.027|5.719600000000002|46.53|2|1|0.0714285714285714|4|2|2|21|0|0.704469651619148|0.5022802559240652|2.269141596140672|-0.3647253519612904|0|0|False|1|1
55492|6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid|CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21|24|334.35100000000006|0.7639000000000002|77.81|6|2|0.375|3|3|2|24|0|0.8630949703831076|0.6755058120466594|2.585606929864144|-0.9354627884126252|1|0|False|1|1
55494|3-chloro-1-[(2,4-dimethylphenyl)methyl]-4-(1H-indol-3-yl)azetidin-2-one|Cc1ccc(CN2C(=O)C(Cl)C2c2c[nH]c3ccccc23)c(C)c1|24|338.83800000000014|4.475640000000004|36.1|1|1|0.25|3|4|3|24|4|0.5546009478975759|0.4002340775287011|3.12785476753851|-0.3781836439989956|1|0|False|1|1
55495|3-chloro-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one|COc1ccc(CN2C(=O)C(Cl)C2c2c[nH]c3ccccc23)cc1|24|340.81000000000006|3.8674000000000026|45.33|2|1|0.2105263157894736|4|4|3|24|4|0.5786076667127142|0.5366943154023288|2.968541163367746|-0.2177902438976832|1|0|False|1|1
55496|1-benzyl-3-chloro-4-(1H-indol-3-yl)azetidin-2-one|O=C1C(Cl)C(c2c[nH]c3ccccc23)N1Cc1ccccc1|22|310.784|3.858800000000002|36.1|1|1|0.1666666666666666|3|4|3|22|4|0.5785526832203604|0.3885598512853582|2.929711440644752|-0.1936081106057545|1|0|False|1|1
55497|N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide|CCCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21|31|427.4970000000002|3.6518000000000015|83.09|6|1|0.4166666666666667|7|3|2|31|2|0.7262955089071378|0.8086831063316537|2.9574593684394657|0.4744068328204354|1|0|False|1|1
55500|(5S,6R)-3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol|CN1CCN(C2c3cc(Cl)ccc3Sc3ccccc3C2O)CC1|24|360.91000000000014|3.8267000000000033|26.71|4|1|0.3684210526315789|1|4|2|24|4|0.835778359991188|0.5077060333479086|3.265318420892828|-0.4729138217339123|1|0|False|1|1
55502|(6S)-3-chloro-5-(4-methylcyclohexyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-ol|CC1CCC(C2c3cc(Cl)ccc3Sc3ccccc3C2O)CC1|24|358.93400000000014|6.4481000000000055|20.23|2|1|0.4285714285714285|1|4|2|24|4|0.6317681079303266|0.3333847682387912|3.287703036277444|-0.1032099024105125|0|0|False|1|1
55504|7-methylnaphtho[1,2-b]quinolin-9-ol|Cc1c2cc(O)ccc2nc2c1ccc1ccccc12|20|259.308|4.555220000000002|33.120000000000005|2|1|0.0555555555555555|0|4|4|20|0|0.3708568769233394|0.3164896665207394|2.049775211837062|-0.0218212796941999|1|0|False|1|1
55505|7-methylbenzo[c]acridin-11-ol|Cc1c2cccc(O)c2nc2c1ccc1ccccc12|20|259.308|4.555220000000003|33.120000000000005|2|1|0.0555555555555555|0|4|4|20|0|0.3708568769233394|0.3164896665207394|2.117279986372872|0.12078127417094|1|0|False|1|1
55507|2-nitrobenzo[e][1]benzofuran-7-ol|O=[N+]([O-])c1cc2c(ccc3cc(O)ccc32)o1|17|229.191|3.1998000000000006|76.51|4|1|0.0|1|3|3|17|0|0.5130656264855837|0.6054601996071335|2.417489658763632|-0.0164391033798411|1|0|False|1|1
55508|1-methyl-2-nitrobenzo[e][1]benzofuran|Cc1c([N+](=O)[O-])oc2ccc3ccccc3c12|17|227.219|3.802620000000001|56.28|3|0|0.0769230769230769|1|3|3|17|0|0.4689066319401506|0.4217104530424772|2.398557927994404|-0.206317473811594|1|0|False|1|1
55509|1-(1-methyl-5-nitrobenzo[e][1]benzofuran-2-yl)ethanone|CC(=O)c1oc2cc([N+](=O)[O-])c3ccccc3c2c1C|20|269.256|4.005220000000002|73.35|4|0|0.1333333333333333|2|3|3|20|0|0.4000399579888657|0.5705257601139203|2.412963907279549|-0.3558385221731899|1|0|False|1|1
55510|7-methoxy-1-methyl-2-nitrobenzo[e][1]benzofuran|COc1ccc2c(ccc3oc([N+](=O)[O-])c(C)c32)c1|19|257.24499999999995|3.811220000000003|65.51|4|0|0.1428571428571428|2|3|3|19|0|0.5168351768814685|0.5575138435165917|2.46854647618054|-0.0801259744673736|1|0|False|1|1
55511|3-methyl-2-nitrobenzo[f][1]benzofuran|Cc1c([N+](=O)[O-])oc2cc3ccccc3cc12|17|227.219|3.802620000000002|56.28|3|0|0.0769230769230769|1|3|3|17|0|0.4689066319401506|0.4217104530424772|2.3524761972251707|-0.2633875964281236|1|0|False|1|1
55512|3-methyl-2-nitrobenzo[g][1]benzofuran|Cc1c([N+](=O)[O-])oc2c1ccc1ccccc12|17|227.219|3.802620000000002|56.28|3|0|0.0769230769230769|1|3|3|17|0|0.4689066319401506|0.4217104530424772|2.3456252356867093|-0.2927967343794176|1|0|False|1|1
55513|2-[(3S)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride|CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O|31|424.4970000000002|2.5731|95.94|5|2|0.375|9|3|2|31|4|0.6009534602811888|0.7339130049297938|3.004239252095356|-0.2903048249144678|1|0|False|1|1
55514|2-[(3S)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid|CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O|31|424.4970000000002|2.5731|95.94|5|2|0.375|9|3|2|31|4|0.6009534602811888|0.7339130049297938|3.004239252095356|-0.2903048249144678|1|0|False|1|1
55530|N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-phenyl-1,2-oxazol-5-amine|CC(CNc1cc(-c2ccccc2)no1)CN1CCCC1|21|285.3910000000001|3.485400000000002|41.3|4|1|0.4705882352941176|6|3|2|21|2|0.881887587783248|0.6613063070286233|2.722403515172868|-1.5685342580370714|1|0|False|1|1
55531|3-phenyl-N-(4-pyrrolidin-1-ylbutan-2-yl)-1,2-oxazol-5-amine|CC(CCN1CCCC1)Nc1cc(-c2ccccc2)no1|21|285.391|3.627900000000002|41.3|4|1|0.4705882352941176|6|3|2|21|2|0.8797091763017543|0.6617159594248537|2.6968796938329174|-1.5638910555319856|1|0|False|1|1
55533|diethyl-[2-[[2-(2,3,6-trichlorophenoxy)acetyl]amino]ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)COc1c(Cl)ccc(Cl)c1Cl|21|354.68500000000006|2.0665000000000004|42.77|2|2|0.5|8|1|1|21|0|0.7019109379965645|0.3430787304774321|3.37154321557387|-1.11278119845561|1|0|False|1|1
55534|N-[2-(diethylamino)ethyl]-2-(2,3,6-trichlorophenoxy)acetamide|CCN(CC)CCNC(=O)COc1c(Cl)ccc(Cl)c1Cl|21|353.677|3.4836000000000027|41.57000000000001|3|1|0.5|8|1|1|21|0|0.7274950932003745|0.4171813366472078|2.201256575897757|-1.7389168861308482|1|0|False|1|1
55535|2-(4-bromo-3,5-dimethylphenoxy)-N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]acetamide;dihydrochloride|Cc1ccccc1N1CCN(CCCNC(=O)COc2cc(C)c(Br)c(C)c2)CC1|30|474.4430000000002|4.081660000000003|44.81|4|1|0.4583333333333333|8|3|2|30|0|0.5861109551667477|0.7501621356159511|2.209508602873937|-1.4993415133286936|1|0|False|1|1
55536|2-(4-bromo-3,5-dimethylphenoxy)-N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]acetamide|Cc1ccccc1N1CCN(CCCNC(=O)COc2cc(C)c(Br)c(C)c2)CC1|30|474.4430000000002|4.081660000000003|44.81|4|1|0.4583333333333333|8|3|2|30|0|0.5861109551667477|0.7501621356159511|2.209508602873937|-1.4993415133286936|1|0|False|1|1
55537|2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)COc1cc(C)c(Br)c(C)c1|21|358.3|1.4856399999999998|42.77|2|2|0.5625|8|1|1|21|0|0.7395279816479844|0.3409019198570516|3.374739976707472|-0.8345041972501333|1|0|False|1|1
55538|2-(4-bromo-3,5-dimethylphenoxy)-N-[2-(diethylamino)ethyl]acetamide|CCN(CC)CCNC(=O)COc1cc(C)c(Br)c(C)c1|21|357.29200000000003|2.902740000000001|41.57000000000001|3|1|0.5625|8|1|1|21|0|0.777968537987723|0.4171788538183169|2.2044533370313584|-1.460639884925372|1|0|False|1|1
55539|N-(2-morpholin-4-ium-4-ylethyl)-2-(2,3,6-trichlorophenoxy)acetamide;chloride|O=C(COc1c(Cl)ccc(Cl)c1Cl)NCC[NH+]1CCOCC1|22|368.6680000000003|1.0568999999999995|52.0|3|2|0.5|6|2|1|22|0|0.7383393979366856|0.4548843595129442|3.6087121909336553|-1.2045805231800002|1|0|False|1|1
55540|N-(2-morpholin-4-ylethyl)-2-(2,3,6-trichlorophenoxy)acetamide|O=C(COc1c(Cl)ccc(Cl)c1Cl)NCCN1CCOCC1|22|367.6600000000003|2.474|50.8|4|1|0.5|6|2|1|22|0|0.7849121609298693|0.530896158173356|2.174994324928692|-1.969624646431364|1|0|False|1|1
55541|N-(3-morpholin-4-ium-4-ylpropyl)-2-(2,4,5-trichlorophenoxy)acetamide;chloride|O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCC[NH+]1CCOCC1|23|382.6950000000003|1.4469999999999994|52.0|3|2|0.5333333333333333|7|2|1|23|0|0.5542459925743438|0.4629526602443751|3.440615749305194|-1.2972419412359435|1|0|False|1|1
55542|N-(3-morpholin-4-ylpropyl)-2-(2,4,5-trichlorophenoxy)acetamide|O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCCN1CCOCC1|23|381.6870000000003|2.8641000000000005|50.8|4|1|0.5333333333333333|7|2|1|23|0|0.5827325908643005|0.5380856215676427|2.0618690037430643|-1.938907166067248|1|0|False|1|1
55543|N-(3-morpholin-4-ium-4-ylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide;chloride|Cc1cc(C)c(OCC(=O)NCCC[NH+]2CCOCC2)c(C)c1|23|321.4410000000001|0.4120600000000016|52.0|3|2|0.6111111111111112|7|2|1|23|0|0.7155273385642543|0.4282956880617238|3.4057277019679173|-0.9523906603626824|1|0|False|1|1
55544|N-(3-morpholin-4-ylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide|Cc1cc(C)c(OCC(=O)NCCCN2CCOCC2)c(C)c1|23|320.43300000000005|1.82916|50.8|4|1|0.6111111111111112|7|2|1|23|0|0.7788975272755057|0.5025240286725857|2.0269809564057866|-1.5940558851939874|1|0|False|1|1
55545|N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;dihydrochloride|CN1CCN(CCCNC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1|24|394.7300000000001|2.779300000000001|44.81|4|1|0.5625|7|2|1|24|0|0.5704211525378085|0.5260921710633152|2.0682892907868045|-1.770898436048646|1|0|False|1|1
55546|N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide|CN1CCN(CCCNC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1|24|394.7300000000001|2.779300000000001|44.81|4|1|0.5625|7|2|1|24|0|0.5704211525378085|0.5260921710633152|2.0682892907868045|-1.770898436048646|1|0|False|1|1
55547|N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,6-trimethylphenoxy)acetamide;dihydrochloride|Cc1cc(C)c(OCC(=O)NCCCN2CCN(C)CC2)c(C)c1|24|333.4760000000001|1.74436|44.81|4|1|0.631578947368421|7|2|1|24|0|0.7722874980239522|0.492579945679566|2.034442677698399|-1.4425100141717797|1|0|False|1|1
55548|N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,6-trimethylphenoxy)acetamide|Cc1cc(C)c(OCC(=O)NCCCN2CCN(C)CC2)c(C)c1|24|333.4760000000001|1.74436|44.81|4|1|0.631578947368421|7|2|1|24|0|0.7722874980239522|0.492579945679566|2.034442677698399|-1.4425100141717797|1|0|False|1|1
55549|2-(4-bromo-3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;dihydrochloride|Cc1cc(OCC(=O)NCCCN2CCN(C)CC2)cc(C)c1Br|24|398.345|2.19844|44.81|4|1|0.6111111111111112|7|2|1|24|0|0.7157889706903853|0.524093785283132|2.185989864839616|-1.416081342845784|1|0|False|1|1
55550|2-(4-bromo-3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide|Cc1cc(OCC(=O)NCCCN2CCN(C)CC2)cc(C)c1Br|24|398.345|2.19844|44.81|4|1|0.6111111111111112|7|2|1|24|0|0.7157889706903853|0.524093785283132|2.185989864839616|-1.416081342845784|1|0|False|1|1
55551|N-[3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propyl]-2-(2,4,5-trichlorophenoxy)acetamide;chloride|Cc1ccccc1N1CC[NH+](CCCNC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1|30|471.8360000000002|3.245420000000001|46.010000000000005|3|2|0.4090909090909091|8|3|2|30|0|0.458875928623001|0.6563180649358825|3.187654666222353|-1.3670867006822172|1|0|False|1|1
55552|N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-2-(2,4,5-trichlorophenoxy)acetamide|Cc1ccccc1N1CCN(CCCNC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1|30|470.8280000000002|4.662520000000004|44.81|4|1|0.4090909090909091|8|3|2|30|0|0.450001286738006|0.7501626877781208|2.116732856267604|-1.813244377535684|1|0|False|1|1
55553|N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide;dihydrochloride|Cc1cc(C)c(OCC(=O)NCCCN2CCN(c3ccccc3C)CC2)c(C)c1|30|409.5740000000002|3.627580000000002|44.81|4|1|0.48|8|3|2|30|0|0.6765419500773531|0.7301826602957951|2.090053761244977|-1.52048445038949|1|0|False|1|1
55554|N-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide|Cc1cc(C)c(OCC(=O)NCCCN2CCN(c3ccccc3C)CC2)c(C)c1|30|409.5740000000002|3.627580000000002|44.81|4|1|0.48|8|3|2|30|0|0.6765419500773531|0.7301826602957951|2.090053761244977|-1.52048445038949|1|0|False|1|1
55562|2-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoyl]oxybenzoic acid|COc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1|43|598.0070000000003|6.365720000000005|121.13|8|1|0.0909090909090909|8|5|5|43|0|0.1618357688189118|0.439576160181242|2.5841952866458904|-0.6339319031549999|0|1|False|1|1
55563|4-heptadecylphenol|CCCCCCCCCCCCCCCCCc1ccc(O)cc1|24|332.57199999999995|7.806100000000009|20.23|1|1|0.7391304347826086|16|1|1|24|0|0.3059937296136929|0.1755734789965845|1.7591952572829097|0.3339446130348625|0|0|False|1|1
55564|2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetic acid|O=C(O)Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2|21|301.72900000000004|3.4803000000000024|58.89|3|1|0.125|3|3|2|21|0|0.94391065752931|0.5790447149394135|2.321757466586016|-0.459716442029019|1|0|False|1|1
55565|2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]acetic acid|O=C(O)Cc1ccc2c(c1)N=C(c1ccc(Br)cc1)CO2|21|346.18000000000006|3.589400000000002|58.89|3|1|0.125|3|3|2|21|0|0.9240709794775216|0.6057456764063184|2.3836566973552458|-0.3305309527056381|1|0|False|1|1
55570|benzo[a]phenalen-1-one|O=C1C=Cc2cccc3cc4ccccc4c1c23|18|230.266|4.202500000000002|17.07|1|0|0.0|0|4|3|18|0|0.5287670861986936|0.2086467227010073|2.2448229731617264|0.7469899727396391|1|0|False|1|1
55572|pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-one|O=c1c2cccc3c4ccccc4c4cccc1c4c23|20|254.288|4.535200000000002|17.07|1|0|0.0|0|5|5|20|0|0.3708285641589474|0.156107884448072|1.7578999524144887|0.17827502728241|1|0|False|1|1
55573|pentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaen-19-one|O=c1c2cccc3ccc4c5ccccc5cc1c4c32|20|254.288|4.535200000000002|17.07|1|0|0.0|0|5|5|20|0|0.3708285641589474|0.156107884448072|1.9816516493679703|0.308508880802785|1|0|False|1|1
55575|pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one|O=C1c2ccccc2-c2c1ccc1ccc3ccccc3c21|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3560451972128668|0.1952051147691215|1.910956966654212|0.2950586919125318|0|0|False|1|1
55576|indeno[1,2-a]anthracen-8-one|O=C1c2ccccc2-c2c1ccc1cc3ccccc3cc21|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3560451972128668|0.1952051147691215|1.9005063157666395|0.368372579873259|0|0|False|1|1
55577|pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-9-one|O=C1c2ccccc2-c2c1ccc1c2ccc2ccccc21|22|280.326|5.204400000000003|17.07|1|0|0.0|0|5|4|22|0|0.3560451972128668|0.1952051147691215|1.818586079080248|0.2715159779730772|0|0|False|1|1
55584|5,6-dihydrobenzo[b][1]benzothiepine-5-carboxylic acid|O=C(O)C1Cc2ccccc2Sc2ccccc21|18|256.326|3.562100000000002|37.3|2|1|0.1333333333333333|1|3|2|18|2|0.8472697264725141|0.3471330233632058|2.662272638923108|-0.1074602567413333|1|0|False|1|1
55585|3-chloro-1,2-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid|O=C(O)C1=CC2=C(CCC(Cl)=C2)Sc2ccccc21|19|290.771|4.430900000000003|37.3|2|1|0.1333333333333333|1|3|1|19|0|0.8311076639517905|0.2555876626935779|3.171961764037337|-0.2086579274801052|1|0|False|1|1
55586|6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;2-hydroxy-2-oxoacetate|CN(C)CCCC1c2ccccc2Sc2ccccc2C1C#N|23|322.4770000000001|4.883980000000005|27.03|3|0|0.35|4|3|2|23|4|0.8021559531920076|0.4339081928164514|3.381316055732527|-0.5446930767934305|1|0|False|1|1
55587|6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile|CN(C)CCCC1c2ccccc2Sc2ccccc2C1C#N|23|322.4770000000001|4.883980000000005|27.03|3|0|0.35|4|3|2|23|4|0.8021559531920076|0.4339081928164514|3.381316055732527|-0.5446930767934305|1|0|False|1|1
55589|5-[2-(dimethylamino)ethyl]-6H-benzo[b][1]benzothiepine-5-carbonitrile|CN(C)CCC1(C#N)Cc2ccccc2Sc2ccccc21|22|308.45000000000005|4.106980000000004|27.03|3|0|0.3157894736842105|3|3|2|22|2|0.8536846359756365|0.4053965062476387|3.2877495050291925|-0.3693953079169045|1|0|False|1|1
55591|5-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzothiepine-5-carbonitrile|CN(C)CCCC1(C#N)Cc2ccccc2Sc2ccccc21|23|322.4770000000001|4.497080000000004|27.03|3|0|0.35|4|3|2|23|2|0.8292243155166176|0.4338632708610656|3.257812074662424|-0.3469899089161261|1|0|False|1|1
55592|1-[2,4-bis(3-chloropropoxy)phenyl]ethanone|CC(=O)c1ccc(OCCCCl)cc1OCCCCl|19|305.2009999999999|3.904600000000003|35.53|3|0|0.5|9|1|1|19|0|0.3941307576679394|0.2851509644714312|2.191759248314068|-0.5045162180935318|1|0|False|1|1
55593|1-[2,5-bis(3-chloropropoxy)phenyl]ethanone|CC(=O)c1cc(OCCCCl)ccc1OCCCCl|19|305.201|3.904600000000003|35.53|3|0|0.5|9|1|1|19|0|0.3941307576679394|0.2851509644714312|2.1773723107233565|-0.5445023620949525|1|0|False|1|1
55596|1-[2,4-bis[3-(propan-2-ylamino)propoxy]phenyl]ethanone|CC(=O)c1ccc(OCCCNC(C)C)cc1OCCCNC(C)C|25|350.5030000000001|3.423000000000002|59.59|5|2|0.65|13|1|1|25|0|0.42157882586821|0.4236405018039108|2.2129863532334983|-0.5151556490798039|1|0|False|1|1
55597|1-[2,5-bis[3-(propan-2-ylamino)propoxy]phenyl]ethanone|CC(=O)c1cc(OCCCNC(C)C)ccc1OCCCNC(C)C|25|350.50300000000016|3.423000000000002|59.59|5|2|0.65|13|1|1|25|0|0.42157882586821|0.4236405018039108|2.201935517113096|-0.5455451185208838|1|0|False|1|1
55598|1-[2,6-bis[3-(propan-2-ylamino)propoxy]phenyl]ethanone|CC(=O)c1c(OCCCNC(C)C)cccc1OCCCNC(C)C|25|350.50300000000016|3.423000000000002|59.59|5|2|0.65|13|1|1|25|0|0.42157882586821|0.4236405018039108|2.2824197980495526|-0.308506662989036|1|0|False|1|1
55599|1-[2,4-bis[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccc(OCCCN2CCN(C)CC2)cc1OCCCN1CCN(C)CC1|31|432.60900000000026|1.921800000000002|48.49000000000001|7|0|0.7083333333333334|11|3|1|31|0|0.391107434096645|0.2921210678291289|2.275595665573011|-0.7788325100172001|1|0|False|1|1
55600|1-[2,5-bis[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cc(OCCCN2CCN(C)CC2)ccc1OCCCN1CCN(C)CC1|31|432.6090000000003|1.921800000000002|48.49000000000001|7|0|0.7083333333333334|11|3|1|31|0|0.391107434096645|0.2921210678291289|2.2670281634122507|-0.8033401466632325|1|0|False|1|1
55601|1-[2,6-bis[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1c(OCCCN2CCN(C)CC2)cccc1OCCCN1CCN(C)CC1|31|432.6090000000003|1.921800000000001|48.49000000000001|7|0|0.7083333333333334|11|3|1|31|0|0.391107434096645|0.2921210678291289|2.329426089082088|-0.6121801018794838|1|0|False|1|1
55602|1-[2,4-bis[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1OCCCN1CCN(c2ccccc2)CC1|41|556.7510000000002|5.071400000000005|48.49000000000001|7|0|0.4411764705882353|13|5|3|41|0|0.2152109414543304|0.4582681221588092|2.349969702700987|-0.8217825642641513|0|1|False|1|1
55603|1-[2,5-bis[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cc(OCCCN2CCN(c3ccccc3)CC2)ccc1OCCCN1CCN(c2ccccc2)CC1|41|556.7510000000003|5.071400000000005|48.49000000000001|7|0|0.4411764705882353|13|5|3|41|0|0.2152109414543304|0.4582681221588092|2.343667986235636|-0.8403127285574928|0|1|False|1|1
55604|1-[2,6-bis[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1c(OCCCN2CCN(c3ccccc3)CC2)cccc1OCCCN1CCN(c2ccccc2)CC1|41|556.7510000000003|5.071400000000005|48.49000000000001|7|0|0.4411764705882353|13|5|3|41|0|0.2152109414543304|0.4582681221588092|2.3895639811498093|-0.6832761315905123|0|1|False|1|1
55605|1-[2,4-bis[3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccc(OCCCN2CCC(O)(c3ccccc3)CC2)cc1OCCCN1CCC(O)(c2ccccc2)CC1|43|586.7730000000003|5.394200000000007|82.47|7|2|0.4722222222222222|13|5|3|43|0|0.2052186978708335|0.5814724035328129|2.7441600530794563|-0.378412373042665|0|1|False|1|1
55606|1-[2,5-bis[3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cc(OCCCN2CCC(O)(c3ccccc3)CC2)ccc1OCCCN1CCC(O)(c2ccccc2)CC1|43|586.7730000000003|5.394200000000007|82.47|7|2|0.4722222222222222|13|5|3|43|0|0.2052186978708335|0.5814724035328129|2.738059991540995|-0.3960806692293395|0|1|False|1|1
55607|1-[2,6-bis[3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1c(OCCCN2CCC(O)(c3ccccc3)CC2)cccc1OCCCN1CCC(O)(c2ccccc2)CC1|43|586.7730000000004|5.394200000000007|82.47|7|2|0.4722222222222222|13|5|3|43|0|0.2052186978708335|0.5814724035328129|2.782487314617919|-0.2463481000282651|0|1|False|1|1
55608|1-[2,4-bis[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccc(OCCCN2CC=C(c3ccccc3)CC2)cc1OCCCN1CC=C(c2ccccc2)CC1|41|550.7430000000003|7.005600000000008|42.01|5|0|0.3611111111111111|13|5|3|41|0|0.1692432003684987|0.526792693017989|2.678835309821139|-0.4603492537290755|0|1|False|1|1
55609|1-[2,5-bis[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cc(OCCCN2CC=C(c3ccccc3)CC2)ccc1OCCCN1CC=C(c2ccccc2)CC1|41|550.7430000000003|7.005600000000008|42.01|5|0|0.3611111111111111|13|5|3|41|0|0.1692432003684987|0.526792693017989|2.672533593355787|-0.4788794180224169|0|1|False|1|1
55610|1-[2,6-bis[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1c(OCCCN2CC=C(c3ccccc3)CC2)cccc1OCCCN1CC=C(c2ccccc2)CC1|41|550.7430000000003|7.005600000000008|42.01|5|0|0.3611111111111111|13|5|3|41|0|0.1692432003684987|0.526792693017989|2.718429588269963|-0.3218428210554365|0|1|False|1|1
55611|1-[2,4-bis[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone|CC(=O)c1ccc(OCC(O)CNC(C)C)cc1OCC(O)CNC(C)C|27|382.50100000000015|1.3646000000000005|100.05|7|4|0.65|13|1|1|27|4|0.382359160207501|0.2479858205878616|3.1205981733255204|-0.3490472544472247|1|0|False|1|1
55612|1-[2,5-bis[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone|CC(=O)c1cc(OCC(O)CNC(C)C)ccc1OCC(O)CNC(C)C|27|382.50100000000015|1.3646000000000005|100.05|7|4|0.65|13|1|1|27|4|0.382359160207501|0.2479858205878616|3.11015286247199|-0.3771856520778544|1|0|False|1|1
55613|1-[2,6-bis[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanone|CC(=O)c1c(OCC(O)CNC(C)C)cccc1OCC(O)CNC(C)C|27|382.50100000000015|1.3645999999999994|100.05|7|4|0.65|13|1|1|27|4|0.382359160207501|0.2479858205878616|3.1850093429777857|-0.1727442391377729|1|0|False|1|1
55614|1-[2,4-bis[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]ethanone|CC(=O)c1ccc(OCC(O)CNC(C)(C)C)cc1OCC(O)CNC(C)(C)C|29|410.5550000000002|2.1448|100.05|7|4|0.6818181818181818|11|1|1|29|4|0.4148404012054558|0.25767219260296|3.231726319165033|-0.3817560981534885|1|0|False|1|1
55616|1-[2,5-bis[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]ethanone|CC(=O)c1cc(OCC(O)CNC(C)(C)C)ccc1OCC(O)CNC(C)(C)C|29|410.5550000000002|2.1448|100.05|7|4|0.6818181818181818|11|1|1|29|4|0.4148404012054558|0.25767219260296|3.2218236218623364|-0.407953916637178|1|0|False|1|1
55617|1-[2,6-bis[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]ethanone|CC(=O)c1c(OCC(O)CNC(C)(C)C)cccc1OCC(O)CNC(C)(C)C|29|410.5550000000002|2.144799999999999|100.05|7|4|0.6818181818181818|11|1|1|29|4|0.4148404012054558|0.25767219260296|3.2927914540301693|-0.2176119114860679|1|0|False|1|1
55618|1-[2,4-bis(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone|CC(=O)c1ccc(OCC(O)CN2CCCCC2)cc1OCC(O)CN1CCCCC1|31|434.5770000000003|2.3404|82.47|7|2|0.7083333333333334|11|3|1|31|4|0.5174481834948719|0.3810370632574865|3.049607981960997|-0.6305263739834926|1|0|False|1|1
55619|1-[2,5-bis(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone|CC(=O)c1cc(OCC(O)CN2CCCCC2)ccc1OCC(O)CN1CCCCC1|31|434.5770000000003|2.3404|82.47|7|2|0.7083333333333334|11|3|1|31|4|0.5174481834948719|0.3810370632574865|3.041040479800236|-0.6550340106295249|1|0|False|1|1
55620|1-[2,6-bis(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone|CC(=O)c1c(OCC(O)CN2CCCCC2)cccc1OCC(O)CN1CCCCC1|31|434.5770000000003|2.3404|82.47|7|2|0.7083333333333334|11|3|1|31|4|0.5174481834948719|0.3810370632574865|3.102439615496001|-0.4769721348430022|1|0|False|1|1
55622|1-[2,4-bis(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]ethanone|CC(=O)c1ccc(OCC(O)CN2CCOCC2)cc1OCC(O)CN1CCOCC1|31|438.5210000000002|0.0330000000000019|100.93|9|2|0.6818181818181818|11|3|1|31|4|0.4636439157681889|0.27380111685526|3.151500116792457|-0.7813678306181667|1|0|False|1|1
55623|1-[2,4-bis[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone;tetrahydrochloride|CC(=O)c1ccc(OCC(O)CN2CCN(C)CC2)cc1OCC(O)CN1CCN(C)CC1|33|464.6070000000003|-0.136599999999996|88.95|9|2|0.7083333333333334|11|3|1|33|4|0.4346607803687137|0.2805900062337512|3.173244668558347|-0.6721017493886112|1|0|False|1|1
55624|1-[2,4-bis[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccc(OCC(O)CN2CCN(C)CC2)cc1OCC(O)CN1CCN(C)CC1|33|464.6070000000003|-0.136599999999996|88.95|9|2|0.7083333333333334|11|3|1|33|4|0.4346607803687137|0.2805900062337512|3.173244668558347|-0.6721017493886112|1|0|False|1|1
55625|1-[2,5-bis[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone;tetrahydrochloride|CC(=O)c1cc(OCC(O)CN2CCN(C)CC2)ccc1OCC(O)CN1CCN(C)CC1|33|464.60700000000026|-0.136599999999996|88.95|9|2|0.7083333333333334|11|3|1|33|4|0.4346607803687137|0.2805900062337512|3.1650456611141777|-0.6951240747227628|1|0|False|1|1
55626|1-[2,5-bis[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cc(OCC(O)CN2CCN(C)CC2)ccc1OCC(O)CN1CCN(C)CC1|33|464.60700000000026|-0.136599999999996|88.95|9|2|0.7083333333333334|11|3|1|33|4|0.4346607803687137|0.2805900062337512|3.1650456611141777|-0.6951240747227628|1|0|False|1|1
55627|1-[2,6-bis[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone;tetrahydrochloride|CC(=O)c1c(OCC(O)CN2CCN(C)CC2)cccc1OCC(O)CN1CCN(C)CC1|33|464.60700000000026|-0.1365999999999951|88.95|9|2|0.7083333333333334|11|3|1|33|4|0.4346607803687137|0.2805900062337512|3.2238039737692645|-0.5278538277717871|1|0|False|1|1
55628|1-[2,6-bis[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1c(OCC(O)CN2CCN(C)CC2)cccc1OCC(O)CN1CCN(C)CC1|33|464.60700000000026|-0.1365999999999951|88.95|9|2|0.7083333333333334|11|3|1|33|4|0.4346607803687137|0.2805900062337512|3.2238039737692645|-0.5278538277717871|1|0|False|1|1
55629|1-[2,4-bis[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1OCC(O)CN1CCN(c2ccccc2)CC1|43|588.7490000000003|3.0130000000000017|88.95|9|2|0.4411764705882353|13|5|3|43|4|0.2927366666314748|0.4426266983857982|3.214671821152836|-0.7378752338167716|0|0|False|1|1
55630|1-[2,5-bis[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cc(OCC(O)CN2CCN(c3ccccc3)CC2)ccc1OCC(O)CN1CCN(c2ccccc2)CC1|43|588.7490000000003|3.013000000000001|88.95|9|2|0.4411764705882353|13|5|3|43|4|0.2927366666314748|0.4426266983857982|3.208571759614374|-0.755543530003446|0|0|False|1|1
55631|1-[2,6-bis[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1c(OCC(O)CN2CCN(c3ccccc3)CC2)cccc1OCC(O)CN1CCN(c2ccccc2)CC1|43|588.7490000000003|3.013000000000001|88.95|9|2|0.4411764705882353|13|5|3|43|4|0.2927366666314748|0.4426266983857982|3.2522879442297574|-0.6152538268236273|0|0|False|1|1
55632|1-[2,5-bis[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;tetrahydrochloride|CC(=O)c1cc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)ccc1OCC(O)CN1CCN(c2cccc(Cl)c2)CC1|45|657.6390000000001|4.319800000000004|88.95|9|2|0.4411764705882353|13|5|3|45|4|0.2612459094438009|0.4151397125140293|3.370167121160459|-0.8912890761172927|0|1|False|1|1
55633|1-[2,5-bis[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone|CC(=O)c1cc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)ccc1OCC(O)CN1CCN(c2cccc(Cl)c2)CC1|45|657.6390000000001|4.319800000000004|88.95|9|2|0.4411764705882353|13|5|3|45|4|0.2612459094438009|0.4151397125140293|3.370167121160459|-0.8912890761172927|0|1|False|1|1
55634|1-[2,6-bis[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone;tetrahydrochloride|CC(=O)c1c(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)cccc1OCC(O)CN1CCN(c2cccc(Cl)c2)CC1|45|657.6390000000001|4.319800000000003|88.95|9|2|0.4411764705882353|13|5|3|45|4|0.2612459094438009|0.4151397125140293|3.4125277651676136|-0.746812075224355|0|1|False|1|1
55635|1-[2,6-bis[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone|CC(=O)c1c(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)cccc1OCC(O)CN1CCN(c2cccc(Cl)c2)CC1|45|657.6390000000001|4.319800000000003|88.95|9|2|0.4411764705882353|13|5|3|45|4|0.2612459094438009|0.4151397125140293|3.4125277651676136|-0.746812075224355|0|1|False|1|1
55640|1-[2,4-bis[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1ccc(OCC(O)CN2CC=C(c3ccccc3)CC2)cc1OCC(O)CN1CC=C(c2ccccc2)CC1|43|582.7410000000002|4.947200000000005|82.47|7|2|0.3611111111111111|13|5|3|43|4|0.2762416672189725|0.5836227166838469|3.536341236537451|-0.3958815245972597|0|1|False|1|1
55641|1-[2,5-bis[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1cc(OCC(O)CN2CC=C(c3ccccc3)CC2)ccc1OCC(O)CN1CC=C(c2ccccc2)CC1|43|582.7410000000002|4.947200000000005|82.47|7|2|0.3611111111111111|13|5|3|43|4|0.2762416672189725|0.5836227166838469|3.5302411749989897|-0.413549820783934|0|1|False|1|1
55642|1-[2,6-bis[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone|CC(=O)c1c(OCC(O)CN2CC=C(c3ccccc3)CC2)cccc1OCC(O)CN1CC=C(c2ccccc2)CC1|43|582.7410000000002|4.947200000000005|82.47|7|2|0.3611111111111111|13|5|3|43|4|0.2762416672189725|0.5836227166838469|3.573957359614374|-0.2732601176041155|0|1|False|1|1
55645|3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline|CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21|27|395.5690000000001|2.136099999999999|72.88000000000001|4|2|0.7|7|3|1|27|6|0.7418884276268263|0.5800498362488248|3.8050016421382766|-0.2541557980827778|1|0|False|1|1
55647|4-methoxy-N-[2-(2-piperidin-2-ylethyl)phenyl]benzamide|COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2)cc1|25|338.4510000000001|4.022200000000002|50.36|3|2|0.3809523809523809|6|3|2|25|2|0.8361861978017865|0.6424113167924738|2.418944191184515|-0.5673279710786558|1|0|False|1|1
55653|1,6,7-trinitronaphthalene|O=[N+]([O-])c1cc2cccc([N+](=O)[O-])c2cc1[N+](=O)[O-]|19|263.165|2.564400000000002|129.42000000000002|6|0|0.0|3|2|2|19|0|0.6173203294788904|0.4869879217500617|2.365455278366147|-0.5852181512653843|1|0|False|1|1
55654|1-methylchromeno[3,4-d]imidazol-4-one|Cn1cnc2c(=O)oc3ccccc3c21|15|200.197|1.6796999999999995|48.03|4|0|0.0909090909090909|0|3|3|15|0|0.5185411002673334|0.4309356423478769|2.2358629935803034|-0.5164810449770667|1|0|False|1|1
55655|1-ethylchromeno[3,4-d]imidazol-4-one|CCn1cnc2c(=O)oc3ccccc3c21|16|214.224|2.1625999999999994|48.03|4|0|0.1666666666666666|1|3|3|16|0|0.5830486577129312|0.4593998849789372|2.268169211134285|-0.6812012515637687|1|0|False|1|1
55656|1-propylchromeno[3,4-d]imidazol-4-one|CCCn1cnc2c(=O)oc3ccccc3c21|17|228.251|2.5527000000000006|48.03|4|0|0.2307692307692307|2|3|3|17|0|0.6331484233937027|0.5029252180467251|2.24896830868514|-0.7947933614550176|1|0|False|1|1
55657|1-propan-2-ylchromeno[3,4-d]imidazol-4-one|CC(C)n1cnc2c(=O)oc3ccccc3c21|17|228.251|2.723600000000001|48.03|4|0|0.2307692307692307|1|3|3|17|0|0.6015137010570175|0.4692087001133261|2.3815704279944026|-0.6359159188448705|1|0|False|1|1
55658|1-butylchromeno[3,4-d]imidazol-4-one|CCCCn1cnc2c(=O)oc3ccccc3c21|18|242.278|2.942800000000001|48.03|4|0|0.2857142857142857|3|3|3|18|0|0.6632991662370176|0.5533537616830656|2.234302408240437|-0.7899220337345167|1|0|False|1|1
55659|1-cyclopentylchromeno[3,4-d]imidazol-4-one|O=c1oc2ccccc2c2c1ncn2C1CCCC1|19|254.289|3.2578000000000014|48.03|4|0|0.3333333333333333|1|4|3|19|0|0.6261233738771471|0.4844029213038406|2.3543846578102308|-0.3961062065367896|1|0|False|1|1
55660|1-cyclohexylchromeno[3,4-d]imidazol-4-one|O=c1oc2ccccc2c2c1ncn2C1CCCCC1|20|268.316|3.6479000000000026|48.03|4|0|0.375|1|4|3|20|0|0.6328495402532647|0.4927684475035547|2.343489198259755|-0.3936973702599|1|0|False|1|1
55661|1-benzylchromeno[3,4-d]imidazol-4-one|O=c1oc2ccccc2c2c1ncn2Cc1ccccc1|21|276.295|3.1910000000000016|48.03|4|0|0.0588235294117647|2|4|4|21|0|0.528192006706474|0.4719285516354903|2.0378059033105824|-0.6870684297469761|1|0|False|1|1
55662|1-phenylchromeno[3,4-d]imidazol-4-one|O=c1oc2ccccc2c2c1ncn2-c1ccccc1|20|262.268|3.131900000000001|48.03|4|0|0.0|1|4|4|20|0|0.4950415248731524|0.4327015064874362|2.1227087549742283|-0.630345343895125|1|0|False|1|1
55663|2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazol-3-ium;chloride|c1ccc(-c2nnc(SCc3[nH]c4ccccc4[nH+]3)n2-c2ccccc2)cc1|28|384.48800000000006|4.522000000000002|60.64|4|1|0.0454545454545454|5|5|5|28|0|0.4532396942953554|0.6348378607815289|2.889079522684641|-1.594902328629903|1|0|False|1|1
55664|2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole|c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccccc2)cc1|28|383.48|5.102900000000004|59.39|5|1|0.0454545454545454|5|5|5|28|0|0.4288926239998308|0.6550303676777977|2.045416885322004|-2.176466590859082|0|0|False|1|1
55667|7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid;hydrochloride|O=C(O)CCC=CCCC1C(OCc2ccc(-c3ccccc3)cc2)CC(O)C1N1CCCCC1|35|477.6450000000003|5.675300000000006|70.0|4|2|0.5|11|4|2|35|8|0.4078868477937138|0.6386317856463882|3.6986521683405567|0.9107265514387112|0|1|False|1|1
55668|7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid|O=C(O)CCC=CCCC1C(OCc2ccc(-c3ccccc3)cc2)CC(O)C1N1CCCCC1|35|477.6450000000003|5.675300000000006|70.0|4|2|0.5|11|4|2|35|8|0.4078868477937138|0.6386317856463882|3.6986521683405567|0.9107265514387112|0|1|False|1|1
55670|N-(1,5-dimethyl-3,3-diphenylpyrrolidin-2-ylidene)acetamide|CC(=O)N=C1N(C)C(C)CC1(c1ccccc1)c1ccccc1|23|306.409|3.641700000000003|32.67|1|0|0.3|2|3|2|23|2|0.8482996968250467|0.2663606621659314|3.1975507728872747|-0.112847914998926|1|0|False|1|1
55675|2-(4-bromophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium|O=C([O-])CSc1ccc(Br)cc1|12|246.105|1.2910999999999997|40.13|3|0|0.125|3|1|1|12|0|0.75430569299448|0.2869124981038446|2.5860828201490964|-1.4518731438851666|1|0|False|1|1
55676|2-(4-bromophenyl)sulfanylacetic acid|O=C(O)CSc1ccc(Br)cc1|12|247.113|2.625800000000001|37.3|2|1|0.125|3|1|1|12|0|0.8339914094694054|0.2800901508901509|1.787130372596648|-1.2401229506330833|1|0|False|1|1
55677|2-aminoethanol;2-(4-chlorophenyl)sulfanylacetic acid|O=C(O)CSc1ccc(Cl)cc1|12|202.662|2.5167|37.3|2|1|0.125|3|1|1|12|0|0.7658115837109675|0.2673195540413237|1.6745863166525936|-1.466197556949|1|0|False|1|1
55678|2-(4-chlorophenyl)sulfanylacetic acid;2-(2-hydroxyethylamino)ethanol|O=C(O)CSc1ccc(Cl)cc1|12|202.662|2.5167|37.3|2|1|0.125|3|1|1|12|0|0.7658115837109675|0.2673195540413237|1.6745863166525936|-1.466197556949|1|0|False|1|1
55679|2-[bis(2-hydroxyethyl)amino]ethanol;2-(4-chlorophenyl)sulfonylacetic acid|O=C(O)CS(=O)(=O)c1ccc(Cl)cc1|14|234.66000000000005|1.1983|71.44|3|1|0.125|3|1|1|14|0|0.8531269407043042|0.3798926031479909|1.800636095047647|-1.4508804533614288|1|0|False|1|1
55680|2-(4-chlorophenyl)sulfonylacetic acid|O=C(O)CS(=O)(=O)c1ccc(Cl)cc1|14|234.66000000000005|1.1983|71.44|3|1|0.125|3|1|1|14|0|0.8531269407043042|0.3798926031479909|1.800636095047647|-1.4508804533614288|1|0|False|1|1
55682|2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-[4-(carboxymethylsulfanyl)phenoxy]phenyl]sulfanylacetic acid|O=C(O)CSc1ccc(Oc2ccc(SCC(=O)O)cc2)cc1|23|350.41700000000003|3.832300000000002|83.83|5|2|0.125|8|2|2|23|0|0.6999317447653519|0.8003304339139711|2.015869950488627|-0.5844372091224782|1|0|False|1|1
55683|2-[4-[4-(carboxymethylsulfanyl)phenoxy]phenyl]sulfanylacetic acid|O=C(O)CSc1ccc(Oc2ccc(SCC(=O)O)cc2)cc1|23|350.41700000000003|3.832300000000002|83.83|5|2|0.125|8|2|2|23|0|0.6999317447653519|0.8003304339139711|2.015869950488627|-0.5844372091224782|1|0|False|1|1
55684|2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfanylphenyl]sulfanylacetic acid|O=C(O)CSc1ccc(Sc2ccc(SCC(=O)O)cc2)cc1|23|366.4850000000001|4.191200000000002|74.6|5|2|0.125|8|2|2|23|0|0.6784989517658105|0.8147701923108086|2.193648552732487|-0.6411211577168695|1|0|False|1|1
55685|2-[4-[4-(carboxymethylsulfanyl)phenyl]sulfanylphenyl]sulfanylacetic acid|O=C(O)CSc1ccc(Sc2ccc(SCC(=O)O)cc2)cc1|23|366.4850000000001|4.191200000000002|74.6|5|2|0.125|8|2|2|23|0|0.6784989517658105|0.8147701923108086|2.193648552732487|-0.6411211577168695|1|0|False|1|1
55686|2-[bis(2-hydroxyethyl)amino]ethanol;2-[3-(carboxymethylsulfanyl)phenyl]sulfanylacetic acid|O=C(O)CSc1cccc(SCC(=O)O)c1|16|258.32|2.04|74.6|4|2|0.2|6|1|1|16|0|0.7605304920109784|0.5084204005369196|2.1450030208028767|-0.6798899219766875|1|0|False|1|1
55687|2-[3-(carboxymethylsulfanyl)phenyl]sulfanylacetic acid|O=C(O)CSc1cccc(SCC(=O)O)c1|16|258.32|2.04|74.6|4|2|0.2|6|1|1|16|0|0.7605304920109784|0.5084204005369196|2.1450030208028767|-0.6798899219766875|1|0|False|1|1
55688|(2S,3aS,6aS)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21|30|416.5180000000003|2.3831999999999995|95.94|5|2|0.6086956521739131|9|3|1|30|10|0.6003163359035135|0.5162453613030624|3.615357632170488|0.1248327498502033|1|0|False|1|1
55689|2-(2-methoxy-4-methylsulfinylphenyl)-3H-imidazo[4,5-c]pyridine;hydrochloride|COc1cc(S(C)=O)ccc1-c1nc2ccncc2[nH]1|20|287.344|2.3709|67.87|4|1|0.1428571428571428|3|3|3|20|2|0.8027317798737514|0.7370946067332229|3.021168663881646|-0.7585203124147801|1|0|False|1|1
55690|2-(2-methoxy-4-methylsulfinylphenyl)-3H-imidazo[4,5-c]pyridine|COc1cc(S(C)=O)ccc1-c1nc2ccncc2[nH]1|20|287.344|2.3709|67.87|4|1|0.1428571428571428|3|3|3|20|2|0.8027317798737514|0.7370946067332229|3.021168663881646|-0.7585203124147801|1|0|False|1|1
55694|[2-(2,6-dimethylanilino)-2-oxoethyl]-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium;chloride|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(O)COc1cccc2ccccc12|30|407.53400000000016|3.9114400000000034|58.56|3|2|0.32|8|3|3|30|2|0.5567997016127266|0.7456552733513373|2.900026004756452|-0.5611639620546255|1|0|False|1|1
55695|[2-(2,6-dimethylanilino)-2-oxoethyl]-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium|Cc1cccc(C)c1NC(=O)C[N+](C)(C)CC(O)COc1cccc2ccccc12|30|407.53400000000016|3.9114400000000034|58.56|3|2|0.32|8|3|3|30|2|0.5567997016127266|0.7456552733513373|2.900026004756452|-0.5611639620546255|1|0|False|1|1
55696|[2-(4-chloroanilino)-2-oxoethyl]-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium;chloride|C[N+](C)(CC(=O)Nc1ccc(Cl)cc1)CC(O)COc1cccc2ccccc12|29|413.9250000000002|3.948000000000002|58.56|3|2|0.2608695652173913|8|3|3|29|2|0.5496138228465697|0.7484654197818829|2.791506078744524|-0.8073630984769576|1|0|False|1|1
55697|[2-(4-chloroanilino)-2-oxoethyl]-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium|C[N+](C)(CC(=O)Nc1ccc(Cl)cc1)CC(O)COc1cccc2ccccc12|29|413.9250000000002|3.948000000000002|58.56|3|2|0.2608695652173913|8|3|3|29|2|0.5496138228465697|0.7484654197818829|2.791506078744524|-0.8073630984769576|1|0|False|1|1
55698|[2-(4-bromophenyl)-2-oxoethyl]-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium;bromide|C[N+](C)(CC(=O)c1ccc(Br)cc1)CC(O)COc1cccc2ccccc12|28|443.36100000000016|4.301300000000003|46.53|3|1|0.2608695652173913|8|3|3|28|2|0.4172845964270115|0.7110348080621216|2.873353653556705|-0.3537083170862775|1|0|False|1|1
55699|[2-(4-bromophenyl)-2-oxoethyl]-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium|C[N+](C)(CC(=O)c1ccc(Br)cc1)CC(O)COc1cccc2ccccc12|28|443.36100000000016|4.301300000000003|46.53|3|1|0.2608695652173913|8|3|3|28|2|0.4172845964270115|0.7110348080621216|2.873353653556705|-0.3537083170862775|1|0|False|1|1
55700|(2-ethoxy-2-oxoethyl)-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium;bromide|CCOC(=O)C[N+](C)(C)CC(O)COc1cccc2ccccc12|24|332.4200000000001|2.2189999999999994|55.760000000000005|4|1|0.4210526315789473|8|2|2|24|2|0.59481247268301|0.7138800866098987|2.8564869656097223|-0.225136346516482|1|0|False|1|1
55701|(2-ethoxy-2-oxoethyl)-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium|CCOC(=O)C[N+](C)(C)CC(O)COc1cccc2ccccc12|24|332.4200000000001|2.2189999999999994|55.760000000000005|4|1|0.4210526315789473|8|2|2|24|2|0.59481247268301|0.7138800866098987|2.8564869656097223|-0.225136346516482|1|0|False|1|1
55702|(2-bromophenyl)methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium;bromide|C[N+](C)(Cc1ccccc1Br)CC(O)COc1cccc2ccccc12|26|415.3510000000001|4.618600000000004|29.46|2|1|0.2727272727272727|7|3|3|26|2|0.5710760889929833|0.5274545868732443|2.853905325455784|-0.3179830955792795|1|0|False|1|1
55703|(2-bromophenyl)methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium|C[N+](C)(Cc1ccccc1Br)CC(O)COc1cccc2ccccc12|26|415.3510000000001|4.618600000000004|29.46|2|1|0.2727272727272727|7|3|3|26|2|0.5710760889929833|0.5274545868732443|2.853905325455784|-0.3179830955792795|1|0|False|1|1
55704|(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium;chloride|Cc1cc(C)c(NC(=O)C[N+](C)(C)CC(O)COc2cccc3ccccc23)c(C)c1|31|421.5610000000001|4.219860000000003|58.56|3|2|0.3461538461538461|8|3|3|31|2|0.5356101249573292|0.7523794724724466|2.973103912267732|-0.6007333258138311|1|0|False|1|1
55705|(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium|Cc1cc(C)c(NC(=O)C[N+](C)(C)CC(O)COc2cccc3ccccc23)c(C)c1|31|421.5610000000001|4.219860000000003|58.56|3|2|0.3461538461538461|8|3|3|31|2|0.5356101249573292|0.7523794724724466|2.973103912267732|-0.6007333258138311|1|0|False|1|1
55706|[3-[(2,2-diphenylacetyl)amino]-2-hydroxypropyl]-diethylazanium;chloride|CC[NH+](CC)CC(O)CNC(=O)C(c1ccccc1)c1ccccc1|25|341.475|1.220300000000002|53.77|2|3|0.3809523809523809|9|2|2|25|2|0.6423575305328282|0.4021335728436822|3.395356473943238|-0.4233866378477919|1|0|False|1|1
55707|N-[3-(diethylamino)-2-hydroxypropyl]-2,2-diphenylacetamide|CCN(CC)CC(O)CNC(=O)C(c1ccccc1)c1ccccc1|25|340.46700000000004|2.6374000000000004|52.57|3|2|0.3809523809523809|9|2|2|25|2|0.7377715940534428|0.5533218595936662|2.5200455313646906|-0.8733441395603119|1|0|False|1|1
55708|N-[(7S)-2-hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1O)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2|28|401.4840000000002|3.281900000000001|84.85999999999999|6|2|0.3333333333333333|4|3|2|28|2|0.7651278573572471|0.7796438079592457|3.160726399797806|0.9338889465546252|1|0|False|1|1
55711|(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-prop-2-enylazanium;bromide|C=CC[N+](C)(C)CC(O)COc1cccc2ccccc12|21|286.39500000000004|2.8419000000000008|29.46|2|1|0.3333333333333333|7|2|2|21|2|0.6262921526590166|0.4247280818861029|2.980478373228973|-0.0447154264980604|1|0|False|1|1
55712|(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-prop-2-enylazanium|C=CC[N+](C)(C)CC(O)COc1cccc2ccccc12|21|286.39500000000004|2.8419000000000008|29.46|2|1|0.3333333333333333|7|2|2|21|2|0.6262921526590166|0.4247280818861029|2.980478373228973|-0.0447154264980604|1|0|False|1|1
55713|N-[3-[(4-bromoanilino)methyl]-3-chloro-2-(3-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]-2-hydroxybenzamide|COc1ccc(C2N(NC(=O)c3ccccc3O)C(=O)C2(Cl)CNc2ccc(Br)cc2)cc1O|34|546.8050000000002|4.186900000000003|111.13|6|4|0.1666666666666666|7|4|3|34|4|0.2613051372833313|0.6087053702336384|3.5670359471360715|-0.2981161755883117|0|1|False|1|1
55714|N-[3-[(4-bromoanilino)methyl]-3-chloro-2-oxo-4-(4-phenoxyphenyl)azetidin-1-yl]-2-hydroxybenzamide|O=C(NN1C(=O)C(Cl)(CNc2ccc(Br)cc2)C1c1ccc(Oc2ccccc2)cc1)c1ccccc1O|38|592.8770000000002|6.265000000000005|90.9|5|3|0.1034482758620689|8|5|4|38|4|0.1658700077983798|0.7214277151214498|3.443710350627104|-0.5359509218552919|0|1|False|1|1
55717|5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole|Cc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1|25|342.4390000000001|4.331820000000004|56.85|5|0|0.5|10|3|2|25|0|0.6030271313961633|0.5063280487734183|2.4839472860726914|-0.7722161025973838|1|0|False|1|1
55718|2-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole|C1=C(CC2=NCCN2)CCc2ccccc21|16|212.296|2.4080000000000004|24.39|2|1|0.3571428571428571|2|3|1|16|0|0.799535801873723|0.2255768715893761|2.8895946291944856|0.4740642986503565|1|0|False|1|1
55719|N-(1-phenylethyl)azepan-1-amine|CC(NN1CCCCCC1)c1ccccc1|16|218.344|3.1282000000000023|15.27|2|1|0.5714285714285714|3|2|1|16|2|0.8382217279592045|0.223179029340943|2.5310423809649087|-0.6245507129110313|1|0|False|1|1
55720|N-(1-phenylpropan-2-yl)azepan-1-amine|CC(Cc1ccccc1)NN1CCCCCC1|17|232.3709999999999|2.998200000000001|15.27|2|1|0.6|4|2|1|17|2|0.8582385686319934|0.238503871366337|2.500301652759916|-0.4412085325816529|1|0|False|1|1
55721|N-(2-phenylethyl)azepan-1-amine|c1ccc(CCNN2CCCCCC2)cc1|16|218.344|2.609700000000001|15.27|2|1|0.5714285714285714|4|2|1|16|0|0.8354298463304314|0.2342280939472507|1.9504792445791013|-0.588764934585975|1|0|False|1|1
55722|4-(7-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzonitrile|N#Cc1ccc(-c2nnc3c4cccc(N5CCCC5)c4cnn23)cc1|26|340.39000000000004|3.416380000000001|70.11|6|0|0.2|2|5|4|26|0|0.5590932297394459|0.5254996393480401|2.4239339849681567|-1.9843130039428467|1|0|False|1|1
55723|N,N-dimethyl-4-(7-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline|CN(C)c1ccc(-c2nnc3c4cccc(N5CCCC5)c4cnn23)cc1|27|358.44900000000007|3.610700000000002|49.56|6|0|0.2857142857142857|3|5|4|27|0|0.5598871111180572|0.5425758218916731|2.409455659987973|-1.8242669139796224|1|0|False|1|1
55724|3-chloro-N,N-dimethyl-4-(7-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline|CN(C)c1ccc(-c2nnc3c4cccc(N5CCCC5)c4cnn23)c(Cl)c1|28|392.8940000000001|4.264100000000004|49.56|6|0|0.2857142857142857|3|5|4|28|0|0.5209292913963626|0.558816619096702|2.550807544662664|-1.9161209810823856|1|0|False|1|1
55725|4-(7-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzamide|NC(=O)c1ccc(-c2nnc3c4cccc(N5CCCC5)c4cnn23)cc1|27|358.4050000000001|2.643600000000001|89.41|6|1|0.2|3|5|4|27|0|0.6080233138294762|0.6805345517179788|2.3624190484981966|-1.7619605805793113|1|0|False|1|1
55726|4-(7-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzoic acid|O=C(O)c1ccc(-c2nnc3c4cccc(N5CCCC5)c4cnn23)cc1|27|359.38900000000007|3.242900000000001|83.61999999999999|6|1|0.2|3|5|4|27|0|0.6045030382412379|0.6886978536237887|2.3294126220132902|-1.5140903762474038|1|0|False|1|1
55727|4-(7-ethoxy-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N,N-dimethylaniline|CCOc1cccc2c1cnn1c(-c3ccc(N(C)C)cc3)nnc21|25|333.39500000000004|3.409200000000001|55.55|6|0|0.2105263157894736|4|4|4|25|0|0.5727274366012765|0.5732015380201065|2.327020466945873|-1.738931176753216|1|0|False|1|1
55728|4-(7-ethoxy-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzonitrile|CCOc1cccc2c1cnn1c(-c3ccc(C#N)cc3)nnc21|24|315.336|3.214880000000001|76.1|6|0|0.1111111111111111|3|4|4|24|0|0.5799775441529721|0.5547694325843588|2.345838957836172|-1.9066647295356005|1|0|False|1|1
55729|3-chloro-4-(7-ethoxy-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-N,N-dimethylaniline|CCOc1cccc2c1cnn1c(-c3ccc(N(C)C)cc3Cl)nnc21|26|367.8400000000001|4.062600000000002|55.55|6|0|0.2105263157894736|4|4|4|26|0|0.544043482697042|0.5929284433142494|2.478973564307734|-1.8411330850649004|1|0|False|1|1
55730|4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxy]butan-1-ol|COc1ccc(-c2nnc3c4ccccc4c(OCCCCO)nn23)cc1|27|364.40500000000014|3.104400000000002|81.77000000000001|7|1|0.25|7|4|4|27|0|0.5075796572049655|0.6686984706885056|2.285285455508909|-1.0665132965378294|1|0|False|1|1
55731|2-(3,4,5-trimethoxyphenyl)-1H-indole-6-carboximidamide|COc1cc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc(OC)c1OC|24|325.3680000000001|3.144770000000001|93.35|4|3|0.1666666666666666|5|3|3|24|0|0.4960586404786354|0.7595000244150627|2.2714268338407653|-0.2312793634163167|1|0|False|1|1
55732|2-(1H-benzimidazol-2-ylamino)-3H-benzimidazole-5-carboximidamide|N=C(N)c1ccc2nc(Nc3nc4ccccc4[nH]3)[nH]c2c1|22|291.31800000000004|2.46687|119.26|4|5|0.0|3|4|4|22|0|0.2940063311312091|0.330889870147513|2.432016626417525|-0.8241269923788999|0|0|False|1|1
55734|6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzothiophen-2-yl]ethenyl]-1H-indole|C(=Cc1cc2ccc(C3=NCCN3)cc2s1)c1cc2ccc(C3=NCCN3)cc2[nH]1|30|411.53400000000016|4.252600000000003|64.57|5|3|0.1666666666666666|4|6|4|30|0|0.4699879617759116|0.7367503065757899|3.292529417353576|-0.4777349427666866|1|1|False|1|1
55735|2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-5-carboximidamide|N=C(N)c1ccc(Oc2ccc(-c3cc4cc(C(=N)N)ccc4[nH]3)cc2)cc1|28|369.42800000000005|4.195340000000002|124.76000000000002|3|5|0.0|5|4|4|28|0|0.2673493213814776|0.3312744739854424|2.2775690831242024|-0.4147689651964678|0|0|False|1|1
55740|N'-[2-(azepan-1-ium-1-yl)ethyl]-2-(4-chlorophenoxy)acetohydrazide;chloride|O=C(COc1ccc(Cl)cc1)NNCC[NH+]1CCCCCC1|22|326.84800000000024|0.7985000000000002|54.8|3|3|0.5625|7|2|1|22|0|0.5130043330534617|0.3980614131615403|3.3620411456482966|-1.1191566413010958|1|0|False|1|1
55741|N'-[2-(azepan-1-yl)ethyl]-2-(4-chlorophenoxy)acetohydrazide|O=C(COc1ccc(Cl)cc1)NNCCN1CCCCCC1|22|325.8400000000002|2.2156|53.6|4|2|0.5625|7|2|1|22|0|0.5959930378237731|0.5212853234383445|2.010732251417526|-1.6797899922684594|1|0|False|1|1
55742|azepan-1-ium;N'-butyl-2-(4-chlorophenoxy)acetohydrazide;chloride|CCCCNNC(=O)COc1ccc(Cl)cc1|17|256.73299999999995|2.1396999999999995|50.36|3|2|0.4166666666666667|7|1|1|17|0|0.5805499137851745|0.4103731674663277|1.884715620302094|-1.4805475789235176|1|0|False|1|1
55743|N'-butyl-2-(4-chlorophenoxy)acetohydrazide|CCCCNNC(=O)COc1ccc(Cl)cc1|17|256.73299999999995|2.1396999999999995|50.36|3|2|0.4166666666666667|7|1|1|17|0|0.5805499137851745|0.4103731674663277|1.884715620302094|-1.4805475789235176|1|0|False|1|1
55748|2-(4-oxo-2-phenylchromen-8-yl)acetic acid|O=C(O)Cc1cccc2c(=O)cc(-c3ccccc3)oc12|21|280.27900000000005|3.087100000000002|67.50999999999999|3|1|0.0588235294117647|3|3|3|21|0|0.8001628747486539|0.6338852270344866|2.0369766973552466|0.417316540549738|1|0|False|1|1
55749|diethyl-[2-[2-(4-oxo-2-phenylchromen-8-yl)acetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)Cc1cccc2c(=O)cc(-c3ccccc3)oc12|28|380.4640000000001|2.4704000000000006|60.95|4|1|0.3043478260869565|8|3|3|28|0|0.6101281913729851|0.8365591270530341|3.153587544662664|0.2115921782446964|1|0|False|1|1
55751|8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride|O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1|31|440.61300000000017|3.9079000000000033|56.75000000000001|6|0|0.625|6|5|2|31|0|0.5035750777720828|0.6623043531629261|3.1303244414701927|-1.1464032709250618|1|0|False|1|1
55752|8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione|O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1|31|440.61300000000017|3.9079000000000033|56.75000000000001|6|0|0.625|6|5|2|31|0|0.5035750777720828|0.6623043531629261|3.1303244414701927|-1.1464032709250618|1|0|False|1|1
55753|6-[1-(4-ethylsulfonylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene|CCS(=O)(=O)c1ccc(C=C(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1|28|396.5960000000002|6.389700000000007|34.14|2|0|0.44|4|3|2|28|0|0.5611687986027252|0.3975787407826541|2.586491350330679|-0.3695217691902606|0|0|False|1|1
55754|piperidin-1-yl-[2-(pyridin-4-ylamino)phenyl]methanone|O=C(c1ccccc1Nc1ccncc1)N1CCCCC1|21|281.35900000000004|3.4513000000000016|45.23|3|1|0.2941176470588235|3|3|2|21|0|0.9368680184562522|0.5326833146633413|1.835915580729937|-1.5558726106780054|1|0|False|1|1
55756|3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid|Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1|26|348.446|4.015320000000003|53.43000000000001|3|1|0.2727272727272727|6|3|2|26|0|0.8014151467111451|0.6492801573958985|2.5033870279252|-0.4864640545373423|1|0|False|1|1
55760|2-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylic acid|O=C(O)C1CC(c2ccccc2)Nc2ccccc2N1|20|268.31600000000003|3.108600000000001|61.36|3|3|0.1875|2|3|2|20|4|0.7828790884316825|0.4771305240238686|2.895668567178344|0.109677115050585|1|0|True|1|1
55764|(2-phenyl-3H-1,5-benzodiazepin-4-yl)hydrazine|NNC1=Nc2ccccc2N=C(c2ccccc2)C1|19|250.305|2.7044000000000006|62.77|4|2|0.0666666666666666|1|3|2|19|0|0.6034786810184941|0.5590999580927715|2.5183923501179244|-0.6033469149689265|1|0|False|1|1
55772|1-(2-benzylidenecyclohexyl)azetidine|C(=C1CCCCC1N1CCC1)c1ccccc1|17|227.351|3.718300000000003|3.24|1|0|0.5|2|3|1|17|2|0.7440388832075319|0.2059219290076684|2.555029960452224|-0.0472495314630706|1|0|False|1|1
55774|2-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCC1(C#N)c2ccccc2CSc2ccccc21|22|309.458|2.636580000000002|28.23|2|1|0.3157894736842105|3|3|2|22|2|0.9439174839836608|0.395584216787035|3.968997856677544|-0.1514383904744727|1|0|False|1|1
55775|11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile|CN(C)CCC1(C#N)c2ccccc2CSc2ccccc21|22|308.45000000000005|4.053680000000004|27.03|3|0|0.3157894736842105|3|3|2|22|2|0.855565327438478|0.4053495167226127|3.206057197336886|-0.399612352338109|1|0|False|1|1
55776|3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCCC1(C#N)c2ccccc2CSc2ccccc21|23|323.48500000000007|3.0266800000000016|28.23|2|1|0.35|4|3|2|23|2|0.9366417279966378|0.4245681988534157|3.996451934802284|-0.1000587517035825|1|0|False|1|1
55777|11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile|CN(C)CCCC1(C#N)c2ccccc2CSc2ccccc21|23|322.4770000000001|4.443780000000004|27.03|3|0|0.35|4|3|2|23|2|0.8322409909030049|0.4338419776157877|3.1714855012358507|-0.3758931687972782|1|0|False|1|1
55779|N,N-dimethyl-2-(11-propanimidoyl-6H-benzo[c][1]benzothiepin-11-yl)ethanamine|CCC(=N)C1(CCN(C)C)c2ccccc2CSc2ccccc21|24|338.52000000000004|4.959870000000005|27.090000000000003|3|1|0.3809523809523809|5|3|2|24|2|0.7801865862631849|0.5391020885769783|3.430887911108472|-0.2496262498698916|1|0|False|1|1
55781|11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile|CN1CCN(CCCC2(C#N)c3ccccc3CSc3ccccc32)CC1|27|377.5570000000001|4.129580000000003|30.27|4|0|0.4347826086956521|4|4|2|27|2|0.8014312035208351|0.5442275164903312|3.1481895001381|-0.6711082232356814|1|0|False|1|1
55782|fluoranthen-2-ylmethanol|OCc1cc2c3c(cccc3c1)-c1ccccc1-2|18|232.282|3.9795000000000025|20.23|1|1|0.0588235294117647|1|4|3|18|0|0.5260129714795543|0.2695149712684467|1.927829649504252|0.2922129168741334|1|0|False|1|1
55784|8-(2-ethoxyethyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine|CCOCCc1c(-c2ccccc2)nc(N)n2ncnc12|21|283.33500000000004|1.9525|78.33|6|1|0.2666666666666666|5|3|3|21|0|0.7240418013725355|0.7687594588896557|2.573215877683115|-1.1193058284795998|1|0|False|1|1
55786|9,15-dimethyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene|Cc1cc2[nH]c3cc(C)c4ccccc4c3c2c2ccccc12|23|295.38500000000005|6.244340000000004|15.79|0|1|0.0909090909090909|0|5|5|23|0|0.3476287749724351|0.1716639667587744|2.113607037233061|0.0908887143513608|0|0|False|1|1
55789|3,4-dihydrobenzo[g]phenanthrene-3,4-diol|OC1C=Cc2c(ccc3ccc4ccccc4c23)C1O|20|262.308|3.4141000000000026|40.46|2|2|0.1111111111111111|0|4|3|20|4|0.6094202746465475|0.3807012704743947|3.202258222350758|1.1413857259471796|1|0|False|1|1
55790|1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine|CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl|19|295.169|3.981600000000003|34.480000000000004|3|0|0.1428571428571428|4|2|2|19|0|0.6312992069911745|0.4462025191961857|2.3185207383963125|-1.3127219180006264|1|0|False|1|1
55792|5-methyl-1,3-bis(morpholin-4-ylmethyl)-3-phenylindol-2-one|Cc1ccc2c(c1)C(CN1CCOCC1)(c1ccccc1)C(=O)N2CN1CCOCC1|31|421.5410000000002|2.24962|45.25|5|0|0.48|5|5|2|31|2|0.7411419265036416|0.6510882881047343|3.063960282552189|-0.845997159748345|1|0|False|1|1
55793|3-(4-bromophenyl)-1,3-bis(piperidin-1-ylmethyl)indol-2-one|O=C1N(CN2CCCCC2)c2ccccc2C1(CN1CCCCC1)c1ccc(Br)cc1|31|482.4660000000002|5.011100000000005|26.790000000000006|3|0|0.5|5|5|2|31|2|0.5996602368285834|0.4907290576745244|2.988416580100793|-0.671280394055258|0|1|False|1|1
55802|butyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium;chloride|CCCC[NH2+]CC(O)c1cccc(O)c1|15|210.297|0.7890999999999997|57.07000000000001|2|3|0.5|6|1|1|15|2|0.6079588512726637|0.2902163613630081|3.8042900358771217|0.2967970193922732|1|0|False|1|1
55803|3-[2-(butylamino)-1-hydroxyethyl]phenol|CCCCNCC(O)c1cccc(O)c1|15|209.289|1.8153|52.49|3|3|0.5|6|1|1|15|2|0.6262937744929555|0.3561664515381911|2.3869647611518463|0.0004161099718333|1|0|False|1|1
55806|[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(3-hydroxy-4-methoxyphenyl)methyl]azanium;chloride|COc1ccc(C[NH2+]CC(O)c2cccc(O)c2)cc1O|21|290.33900000000006|0.9033999999999992|86.53|4|4|0.25|6|2|2|21|2|0.6365861282531704|0.5093245700150517|3.4930934970881644|0.4379347533482572|1|0|False|1|1
55807|5-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-2-methoxyphenol|COc1ccc(CNCC(O)c2cccc(O)c2)cc1O|21|289.3310000000001|1.9296|81.95|5|4|0.25|6|2|2|21|2|0.6530674471227219|0.5402900519623915|2.4681143575836018|0.0309292506109714|1|0|False|1|1
55808|(3,4-dimethoxyphenyl)methyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium;chloride|COc1ccc(C[NH2+]CC(O)c2cccc(O)c2)cc1OC|22|304.3660000000001|1.2063999999999997|75.53|4|3|0.2941176470588235|7|2|2|22|2|0.7184745618876331|0.6718132306878024|3.3140874702897385|0.1792298243792|1|0|False|1|1
55809|3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol|COc1ccc(CNCC(O)c2cccc(O)c2)cc1OC|22|303.3580000000001|2.2326|70.95|5|3|0.2941176470588235|7|2|2|22|2|0.7315062177900633|0.706575346413276|2.338704095599912|-0.2092754282336636|1|0|False|1|1
55812|[3-ethoxycarbonyl-1-methyl-5-(4-methylphenyl)sulfonyloxyindol-2-yl]methyl-diethylazanium;chloride|CCOC(=O)c1c(C[NH+](CC)CC)n(C)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc12|32|459.5880000000002|2.8558200000000014|79.04|6|1|0.375|9|3|3|32|0|0.3932651232896643|0.7716034093533924|3.1923884906476845|-0.7043677141044219|1|0|False|1|1
55814|benzyl-[[3-ethoxycarbonyl-1-methyl-5-(4-methylphenyl)sulfonyloxyindol-2-yl]methyl]azanium;chloride|CCOC(=O)c1c(C[NH2+]Cc2ccccc2)n(C)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc12|35|493.60500000000025|3.694720000000002|91.20999999999998|6|1|0.2222222222222222|9|4|4|35|0|0.2836572913302421|0.6827149672652898|2.9909196571949224|-0.707809854039157|1|0|False|1|1
55832|2-(3-butoxy-2,4,6-triiodophenoxy)acetic acid|CCCCOc1c(I)cc(I)c(OCC(=O)O)c1I|19|601.9440000000002|4.142700000000002|55.760000000000005|3|1|0.4166666666666667|7|1|1|19|0|0.3772184100780466|0.474994198842942|2.714549396013206|-0.2958713080861473|0|0|False|1|1
55839|2-(diethylamino)-N-[4-(2-methoxyethyl)-3-methyl-1,2-oxazol-5-yl]-3-methylbutanamide|CCN(CC)C(C(=O)Nc1onc(C)c1CCOC)C(C)C|22|311.426|2.47682|67.60000000000001|5|1|0.75|9|1|1|22|2|0.7586115327727557|0.4722585444134771|3.3432684098531817|-1.0788356462156317|1|0|False|1|1
55840|N-[4-(2-butoxyethyl)-3-methyl-1,2-oxazol-5-yl]-2-(diethylamino)acetamide|CCCCOCCc1c(C)noc1NC(=O)CN(CC)CC|22|311.4260000000001|2.622520000000001|67.60000000000001|5|1|0.75|11|1|1|22|0|0.6363052871945253|0.409394057415812|2.5886953622308937|-1.693280769811755|1|0|False|1|1
55841|1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene|O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)CCCC4|23|301.34500000000014|5.371000000000003|43.14|2|0|0.2|1|5|4|23|0|0.2692893128834907|0.3097561085598511|2.403223814305637|-0.2364985497066261|0|0|False|1|1
55842|3-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene|O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)CCCC4|23|301.34500000000014|5.371000000000003|43.14|2|0|0.2|1|5|4|23|0|0.2692893128834907|0.3097561085598511|2.403223814305637|-0.2364985497066261|0|0|False|1|1
55843|2-benzamido-3-methylbut-2-enoic acid|CC(C)=C(NC(=O)c1ccccc1)C(=O)O|16|219.24|1.7949|66.4|2|2|0.1666666666666666|3|1|1|16|0|0.7615311821195974|0.310710240820501|2.088200711484289|-0.3709594860217999|1|0|False|1|1
55844|4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzamide|Cc1noc(NC(=O)c2ccc(N)cc2)c1C|17|231.255|2.12594|81.15|4|2|0.1666666666666666|2|2|2|17|0|0.7755559027341548|0.5931399704816231|2.0764525065541406|-1.577837440809912|1|0|False|1|1
55845|2-(dimethylamino)-N-[4-(2-ethoxyethyl)-3-methyl-1,2-oxazol-5-yl]acetamide|CCOCCc1c(C)noc1NC(=O)CN(C)C|18|255.318|1.06212|67.60000000000001|5|1|0.6666666666666666|7|1|1|18|0|0.7379075220569173|0.5048630557519859|2.622856242318445|-1.8726517530278664|1|0|False|1|1
55846|2-(4-cyclopent-2-en-1-ylphenoxy)acetic acid|O=C(O)COc1ccc(C2C=CCC2)cc1|16|218.252|2.583600000000001|46.53|2|1|0.3076923076923077|4|2|1|16|2|0.7899340429572274|0.3034500569612029|2.637487666669029|0.2762229704118125|1|0|False|1|1
55848|(4aS,5S,9bS)-5-phenyl-1-propyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine|CCCN1CCCC2C(c3ccccc3)c3ccccc3C21|22|291.43800000000005|4.995200000000005|3.24|1|0|0.4285714285714285|3|4|2|22|6|0.7693185435248554|0.337107322539174|3.0740381380787287|-0.0846665375000954|1|0|False|1|1
55849|4-[(4aS,5R,9bS)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline|Nc1ccc(C2c3ccccc3C3NCCCC32)cc1|20|264.372|3.455000000000002|38.05|2|2|0.3333333333333333|1|4|2|20|6|0.7741477184151646|0.3564119651169387|3.199372523931589|0.3888044377598499|1|0|False|1|1
55850|4-[(4aS,5R,9bS)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline|CN1CCCC2C(c3ccc(N)cc3)c3ccccc3C21|21|278.399|3.797200000000002|29.26|2|1|0.3684210526315789|1|4|2|21|6|0.8040041732467529|0.3352353453229041|3.199397051047684|0.2496512240287237|1|0|False|1|1
55851|3-[(4aS,5S,9bS)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline|Nc1cccc(C2c3ccccc3C3NCCCC32)c1|20|264.372|3.455000000000002|38.05|2|2|0.3333333333333333|1|4|2|20|6|0.7741477184151646|0.3564119651169387|3.258493254048929|0.320910955692505|1|0|False|1|1
55852|5-[(4aS,5R,9bS)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]-2-methylaniline|Cc1ccc(C2c3ccccc3C3NCCCC32)cc1N|21|278.399|3.763420000000001|38.05|2|2|0.3684210526315789|1|4|2|21|6|0.7794023048292988|0.3623437323065501|3.33239276353192|0.2647999380620143|1|0|False|1|1
55853|4-[(4aS,5R,9bS)-7-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline|COc1ccc2c(c1)C(c1ccc(N)cc1)C1CCCNC21|22|294.398|3.4636000000000013|47.28|3|2|0.3684210526315789|2|4|2|22|6|0.8338565083944545|0.5125245230783737|3.265322287487013|0.5590186125045546|1|0|False|1|1
55854|(4aS,5R,9bS)-5-(4-aminophenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-7-ol|Nc1ccc(C2c3cc(O)ccc3C3NCCCC32)cc1|21|280.371|3.1606000000000014|58.28|3|3|0.3333333333333333|1|4|2|21|6|0.7032502963823279|0.446135354416445|3.383273974124608|0.9848836037188096|1|0|False|1|1
55855|(4aS,5S,9bS)-5-(4-aminophenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-7-ol|Nc1ccc(C2c3cc(O)ccc3C3NCCCC32)cc1|21|280.371|3.1606000000000014|58.28|3|3|0.3333333333333333|1|4|2|21|6|0.7032502963823279|0.446135354416445|3.383273974124608|0.9848836037188096|1|0|False|1|1
55856|(4aS,5S,9bS)-7-methoxy-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine|COc1ccc2c(c1)C(c1ccc(C)cc1)C1CCCNC21|22|293.41|4.189820000000003|21.26|2|1|0.4|2|4|2|22|6|0.8961635144097124|0.3407911990958241|3.148659787487013|0.3883545753644045|1|0|False|1|1
55857|(4aS,5R,9bS)-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-7-ol|Cc1ccc(C2c3cc(O)ccc3C3NCCCC32)cc1|21|279.383|3.886820000000002|32.26|2|2|0.3684210526315789|1|4|2|21|6|0.8298335732982333|0.3481498207780522|3.260873974124606|0.8084859140977096|1|0|False|1|1
55858|(4aS,5S,9bS)-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-7-ol|Cc1ccc(C2c3cc(O)ccc3C3NCCCC32)cc1|21|279.383|3.886820000000002|32.26|2|2|0.3684210526315789|1|4|2|21|6|0.8298335732982333|0.3481498207780522|3.260873974124606|0.8084859140977096|1|0|False|1|1
55859|(4aS,5S,9bS)-5-(3-amino-4-methylphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-7-ol|Cc1ccc(C2c3cc(O)ccc3C3NCCCC32)cc1N|22|294.398|3.4690200000000013|58.28|3|3|0.3684210526315789|1|4|2|22|6|0.7058596972339058|0.4537297248112962|3.5083536748496496|0.8448546417801047|1|0|False|1|1
55860|(4aS,5R,9bS)-5-(4-propan-2-ylphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-7-ol|CC(C)c1ccc(C2c3cc(O)ccc3C3NCCCC32)cc1|23|307.437|4.701800000000004|32.26|2|2|0.4285714285714285|2|4|2|23|6|0.8424708508081681|0.3857092665686635|3.322987173553809|0.7875009515330522|1|0|False|1|1
55861|(4aS,5S,9bS)-5-(4-propan-2-ylphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-7-ol|CC(C)c1ccc(C2c3cc(O)ccc3C3NCCCC32)cc1|23|307.437|4.701800000000004|32.26|2|2|0.4285714285714285|2|4|2|23|6|0.8424708508081681|0.3857092665686635|3.322987173553809|0.7875009515330522|1|0|False|1|1
55862|4-[(4aS,5R,9bS)-7-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]-N,N-dimethylaniline|COc1ccc2c(c1)C(c1ccc(N(C)C)cc1)C1CCCNC21|24|322.4520000000001|3.947400000000002|24.5|3|1|0.4285714285714285|3|4|2|24|6|0.925923292393468|0.4795595562392075|3.277964029440775|0.1672742802674541|1|0|True|1|1
55863|(4aS,5S,9bS)-5-[4-(dimethylamino)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-7-ol|CN(C)c1ccc(C2c3cc(O)ccc3C3NCCCC32)cc1|23|308.425|3.644400000000002|35.5|3|2|0.4|2|4|2|23|6|0.8888236686911071|0.4836323703586181|3.382143816910453|0.5412602723675608|1|0|True|1|1
55864|(4aS,5R,9bS)-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-7-ol|Cc1ccc(C2c3cc(O)ccc3C3C2CCCN3C)cc1|22|293.41|4.229020000000004|23.47|2|1|0.4|1|4|2|22|6|0.8502852608815376|0.3243341450649009|3.2610657627617377|0.6542969913826319|1|0|False|1|1
55865|4-[(4aS,5R,9bS)-7,8-dimethoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline|COc1cc2c(cc1OC)C(c1ccc(N)cc1)C1CCCNC21|24|324.4240000000001|3.4722000000000017|56.510000000000005|4|2|0.4|3|4|2|24|6|0.8489392078061195|0.6921048006239386|3.3062984776013105|0.5743180636496459|1|0|False|1|1
55866|(4aS,5R,9bS)-5-[2-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine|FC(F)(F)c1ccccc1C1c2ccccc2C2NCCCC21|23|317.3540000000001|4.891600000000004|12.03|1|1|0.3684210526315789|1|4|2|23|6|0.7892939597713027|0.2401673410095568|3.2811529078195427|-0.1428030070463565|1|0|False|1|1
55867|(4aS,5R,9bS)-5-pyridin-4-yl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine|c1ccc2c(c1)C1NCCCC1C2c1ccncc1|19|250.345|3.267800000000002|24.92|2|1|0.3529411764705882|1|4|2|19|6|0.8399298108267964|0.3126372248039768|3.281590308035299|0.1750422502092474|1|0|False|1|1
55868|1,2-diphenylethyl-methyl-prop-2-enylazanium;chloride|C=CC[NH+](C)C(Cc1ccccc1)c1ccccc1|19|252.38100000000003|2.671100000000001|4.44|0|1|0.2222222222222222|6|2|2|19|4|0.7539736737706997|0.3748080127382072|3.6335860654440495|-0.0194632629254473|1|0|False|1|1
55869|N-(1,2-diphenylethyl)-N-methylprop-2-en-1-amine|C=CCN(C)C(Cc1ccccc1)c1ccccc1|19|251.373|4.088200000000003|3.24|1|0|0.2222222222222222|6|2|2|19|2|0.6989751032189252|0.3514362198796244|2.456816070387932|-0.3480154422694473|1|0|False|1|1
55870|(10R,11R)-7-methyl-10,11-dihydronaphtho[1,2-b]quinoline-10,11-diol|Cc1c2c(nc3c1ccc1ccccc13)C(O)C(O)C=C2|21|277.32300000000004|3.1175200000000016|53.35000000000001|3|2|0.1666666666666666|0|4|3|21|4|0.6207219532507501|0.5076538958370282|3.5048992038901634|0.9992363632575618|1|0|False|1|1
55871|(1S,2S)-7-methyl-1,2-dihydrobenzo[c]acridine-1,2-diol|Cc1c2ccccc2nc2c3c(ccc12)C=CC(O)C3O|21|277.323|3.117520000000003|53.35000000000001|3|2|0.1666666666666666|0|4|3|21|4|0.6207219532507501|0.5076538958370282|3.381970742351702|0.7872173235255476|1|0|False|1|1
55875|(4aS,5R,9bS)-5-phenyl-1-propyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine|CCCN1CCCC2C(c3ccccc3)c3ccccc3C21|22|291.43800000000005|4.995200000000005|3.24|1|0|0.4285714285714285|3|4|2|22|6|0.7693185435248554|0.337107322539174|3.0740381380787287|-0.0846665375000954|1|0|False|1|1
55876|4-[(4aS,5S,9bS)-1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl]aniline|CN1CCCC2C(c3ccc(N)cc3)c3ccccc3C21|21|278.399|3.797200000000002|29.26|2|1|0.3684210526315789|1|4|2|21|6|0.8040041732467529|0.3352353453229041|3.199397051047684|0.2496512240287237|1|0|False|1|1
55877|5-[(4aS,5S,9bS)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]-2-methylaniline|Cc1ccc(C2c3ccccc3C3NCCCC32)cc1N|21|278.399|3.763420000000001|38.05|2|2|0.3684210526315789|1|4|2|21|6|0.7794023048292988|0.3623437323065501|3.33239276353192|0.2647999380620143|1|0|False|1|1
55878|4-[(4aS,5S,9bS)-7-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl]aniline|COc1ccc2c(c1)C(c1ccc(N)cc1)C1CCCNC21|22|294.398|3.4636000000000013|47.28|3|2|0.3684210526315789|2|4|2|22|6|0.8338565083944545|0.5125245230783737|3.265322287487013|0.5590186125045546|1|0|False|1|1
55879|(4aS,5R,9bS)-5-(3-amino-4-methylphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-7-ol|Cc1ccc(C2c3cc(O)ccc3C3NCCCC32)cc1N|22|294.398|3.4690200000000013|58.28|3|3|0.3684210526315789|1|4|2|22|6|0.7058596972339058|0.4537297248112962|3.5083536748496496|0.8448546417801047|1|0|False|1|1
55880|(4aS,5S,9bS)-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-7-ol|Cc1ccc(C2c3cc(O)ccc3C3C2CCCN3C)cc1|22|293.41|4.229020000000004|23.47|2|1|0.4|1|4|2|22|6|0.8502852608815376|0.3243341450649009|3.2610657627617377|0.6542969913826319|1|0|False|1|1
55881|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylprop-2-enamide|Cc1c(NC(=O)C=Cc2ccccc2)c(=O)n(-c2ccccc2)n1C|25|333.391|3.1363200000000013|56.03|4|1|0.1|4|3|3|25|0|0.7458756977533139|0.7959193907613364|2.067952427942622|-1.153529463753216|1|0|False|1|1
55882|[3-(4-chlorophenyl)-3-hydroxypropyl]-methyl-(2-phenylethyl)azanium;chloride|C[NH+](CCc1ccccc1)CCC(O)c1ccc(Cl)cc1|21|304.841|2.520900000000001|24.67|1|2|0.3333333333333333|7|2|2|21|4|0.8070865206064073|0.3501921392611533|3.556007665428625|-0.2464146181442047|1|0|False|1|1
55883|1-(4-chlorophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-ol|CN(CCc1ccccc1)CCC(O)c1ccc(Cl)cc1|21|303.833|3.9380000000000033|23.47|2|1|0.3333333333333333|7|2|2|21|2|0.8373057099995647|0.4130571575337531|2.283433614428452|-0.617463729100681|1|0|False|1|1
55901|3,5-diethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide|CCc1cc(CC)c(OC)c(C(=O)NCC2CCCN2CC)c1O|24|334.4600000000001|2.7397000000000014|61.8|4|2|0.631578947368421|7|2|1|24|2|0.8047728930624878|0.5445834652404444|2.998498811972313|-0.3920511542510667|1|0|False|1|1
55909|1,3-dimethyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one|CC1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N(C)C1=O|23|309.32500000000005|2.7971000000000013|75.81|4|0|0.1764705882352941|2|3|2|23|2|0.6320221490839473|0.5387683647531293|2.7457452477393467|-0.6987503193391043|1|0|False|1|1
55911|1-(1H-indol-3-yl)-N-methyl-N-prop-2-ynylpropan-2-amine|C#CCN(C)C(C)Cc1c[nH]c2ccccc12|17|226.323|2.663900000000001|19.03|1|1|0.3333333333333333|4|2|2|17|2|0.7940989538233301|0.2917527779999719|2.868353306606068|-0.6787745029766544|1|0|False|1|1
55912|2-(dimethylamino)-N-[2-(dimethylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)acetamide|CCOc1ccc(N(CC(=O)N(C)C)C(=O)CN(C)C)cc1|22|307.394|1.0681000000000005|53.09|4|0|0.5|7|1|1|22|0|0.7559534522899065|0.4138946984335689|2.196575247669156|-1.4418342940289457|1|0|False|1|1
55914|(2R,5R)-5-(6-amino-2-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol|Nc1nc(Br)nc2c1ncn2C1CC(O)C(CO)O1|19|330.14200000000005|-0.1883000000000002|119.31000000000002|8|3|0.5|2|3|2|19|6|0.6530773516504506|0.4003597053826183|3.849164229049737|0.880818419830137|1|0|False|1|1
55917|3-(4-imidazol-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one;hydrochloride|O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1|18|240.266|1.4863999999999995|59.28|4|1|0.1538461538461538|2|3|2|18|0|0.8640529148421014|0.5701831029017775|2.458970723524571|-1.936897236740778|1|0|False|1|1
55918|3-(4-imidazol-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one|O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1|18|240.266|1.4863999999999995|59.28|4|1|0.1538461538461538|2|3|2|18|0|0.8640529148421014|0.5701831029017775|2.458970723524571|-1.936897236740778|1|0|False|1|1
55921|4-ethanimidoyl-1-hydroxy-2-propyl-5,6,7,8-tetrahydroisoquinolin-3-one|CCCn1c(O)c2c(c(C(C)=N)c1=O)CCCC2|18|248.3259999999999|2.2304700000000004|66.08000000000001|4|2|0.5714285714285714|3|2|1|18|0|0.8054721197555852|0.4588678717516264|2.873378377326296|-0.2460975440167777|1|0|False|1|1
55922|4-ethanimidoyl-1-hydroxy-2-methyl-5,6,7,8-tetrahydroisoquinolin-3-one|CC(=N)c1c2c(c(O)n(C)c1=O)CCCC2|16|220.272|1.35747|66.08|4|2|0.5|1|2|1|16|0|0.7016133834441629|0.3784268428975516|2.995932017387688|-0.0126695139158749|1|0|False|1|1
55923|4-ethanimidoyl-2-ethyl-1-hydroxy-5,6,7,8-tetrahydroisoquinolin-3-one|CCn1c(O)c2c(c(C(C)=N)c1=O)CCCC2|17|234.29899999999992|1.84037|66.08000000000001|4|2|0.5384615384615384|2|2|1|17|0|0.7666951706369175|0.4160522015754223|2.922674608596408|-0.1498918743085882|1|0|False|1|1
55924|2-butyl-4-ethanimidoyl-1-hydroxy-5,6,7,8-tetrahydroisoquinolin-3-one|CCCCn1c(O)c2c(c(C(C)=N)c1=O)CCCC2|19|262.35299999999995|2.6205700000000007|66.08000000000001|4|2|0.6|4|2|1|19|0|0.8190741719608478|0.4934290325558012|2.8232371092049906|-0.2148553398330525|1|0|False|1|1
55925|4-ethanimidoyl-2-hexyl-1-hydroxy-5,6,7,8-tetrahydroisoquinolin-3-one|CCCCCCn1c(O)c2c(c(C(C)=N)c1=O)CCCC2|21|290.4070000000001|3.4007700000000014|66.08000000000001|4|2|0.6470588235294118|6|2|1|21|0|0.6226261795146549|0.5288366992193518|2.75775184324384|-0.0919476782531428|1|0|False|1|1
55926|4-ethanimidoyl-2-ethyl-1-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-3-one|CCn1c(O)c2c(c(C(C)=N)c1=O)CCCCC2|18|248.3259999999999|2.2304700000000004|66.08000000000001|4|2|0.5714285714285714|2|2|1|18|0|0.6223062156314754|0.4248478340587171|2.86500851861358|-0.1608939635691666|1|0|False|1|1
55927|4-ethanimidoyl-1-ethoxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one|CCOc1[nH]c(=O)c(C(C)=N)c2c1CCCC2|17|234.29899999999995|2.04017|65.94|3|2|0.5384615384615384|3|2|1|17|0|0.785859394924181|0.3880654541009488|3.10057591080946|-0.121231925755647|1|0|False|1|1
55928|4-ethanimidoyl-1-propoxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one|CCCOc1[nH]c(=O)c(C(C)=N)c2c1CCCC2|18|248.326|2.43027|65.94|3|2|0.5714285714285714|4|2|1|18|0|0.8035818550388625|0.4174674332607859|3.100930195222684|-0.1611517942523333|1|0|False|1|1
55929|4-ethanimidoyl-1-propan-2-yloxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one|CC(=N)c1c2c(c(OC(C)C)[nH]c1=O)CCCC2|18|248.326|2.4286700000000003|65.94|3|2|0.5714285714285714|3|2|1|18|0|0.8067030058266371|0.3960047764325174|3.1402672313294344|-0.1796287724601389|1|0|False|1|1
55930|4-ethanimidoyl-1-hexoxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one|CCCCCCOc1[nH]c(=O)c(C(C)=N)c2c1CCCC2|21|290.4070000000001|3.600570000000002|65.94|3|2|0.6470588235294118|7|2|1|21|0|0.5949337415430898|0.4547062633270896|2.946150008958897|0.0465494985202047|1|0|False|1|1
55931|4-ethanimidoyl-1-propan-2-yloxy-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridin-3-one|CC(=N)c1c2c(c(OC(C)C)[nH]c1=O)CCCCC2|19|262.35299999999995|2.8187700000000007|65.94|3|2|0.6|3|2|1|19|0|0.6494848906719453|0.4036933354895408|3.0768800086132746|-0.1884867044885|1|0|False|1|1
55932|5-methoxy-2-(5-nitrofuran-2-yl)-1-benzofuran|COc1ccc2oc(-c3ccc([N+](=O)[O-])o3)cc2c1|19|259.217|3.609600000000002|78.65|5|0|0.0769230769230769|3|3|3|19|0|0.5298985033772654|0.631473663863878|2.3463745845501585|-0.6952639143828211|1|0|False|1|1
55934|6-ethyl-2-(trifluoromethyl)-1H-benzimidazole|CCc1ccc2nc(C(F)(F)F)[nH]c2c1|15|214.19|3.144100000000001|28.68|1|1|0.3|1|2|2|15|0|0.7756458124499974|0.2591587387126986|2.250229929310484|-1.3221886747177267|1|0|False|1|1
55936|2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide|NC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1|16|229.161|1.6806|71.77000000000001|2|2|0.1111111111111111|1|2|2|16|0|0.7803497928364173|0.3841411824755922|2.254370657817025|-1.551823340431594|1|0|False|1|1
55937|4,6-difluoro-2-(trifluoromethyl)-1H-benzimidazole|Fc1cc(F)c2nc(C(F)(F)F)[nH]c2c1|15|222.116|2.859900000000001|28.68|1|1|0.125|0|2|2|15|0|0.681879886266197|0.2499488245466595|2.549827349573148|-1.51113147101454|1|0|False|1|1
55938|5-chloro-4-fluoro-2-(trifluoromethyl)-1H-benzimidazole|Fc1c(Cl)ccc2[nH]c(C(F)(F)F)nc12|15|238.571|3.3742|28.68|1|1|0.125|0|2|2|15|0|0.7005778234792506|0.2550737791049616|2.591452349573148|-1.5933835508694072|1|0|False|1|1
55939|6-chloro-4-fluoro-2-(trifluoromethyl)-1H-benzimidazole|Fc1cc(Cl)cc2[nH]c(C(F)(F)F)nc12|15|238.571|3.3742|28.68|1|1|0.125|0|2|2|15|0|0.7005778234792506|0.2550737791049616|2.559675426496224|-1.6676036670232737|1|0|False|1|1
55940|4-chloro-6-fluoro-2-(trifluoromethyl)-1H-benzimidazole|Fc1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1|15|238.571|3.3742|28.68|1|1|0.125|0|2|2|15|0|0.7005778234792506|0.2550737791049616|2.5632338880346843|-1.703655831910807|1|0|False|1|1
55941|4-bromo-6-fluoro-2-(trifluoromethyl)-1H-benzimidazole|Fc1cc(Br)c2nc(C(F)(F)F)[nH]c2c1|15|283.02199999999993|3.4833000000000007|28.68|1|1|0.125|0|2|2|15|0|0.7365741765456877|0.26763758992758|2.666574657265455|-1.3950914582062732|1|0|False|1|1
55942|4-bromo-6-chloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Br)cc(Cl)cc2[nH]1|15|299.47700000000003|3.9976|28.68|1|1|0.125|0|2|2|15|0|0.7824269489124608|0.2727779630386068|2.655937349573149|-1.37724971976234|1|0|False|1|1
55943|4-chloro-6-iodo-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)cc(I)cc2[nH]1|15|346.47700000000003|3.839700000000001|28.68|1|1|0.125|0|2|2|15|0|0.7215644459036225|0.2862924435035097|2.8353696572654545|-1.547776726667607|1|0|False|1|1
55944|5-chloro-4-methoxy-2-(trifluoromethyl)-1H-benzimidazole|COc1c(Cl)ccc2[nH]c(C(F)(F)F)nc12|16|250.607|3.2437000000000005|37.91|2|1|0.2222222222222222|1|2|2|16|0|0.8436684103466402|0.3457394313781585|2.516826113988761|-1.2288426167474311|1|0|False|1|1
55945|5-chloro-4-methyl-2-(trifluoromethyl)-1H-benzimidazole|Cc1c(Cl)ccc2[nH]c(C(F)(F)F)nc12|15|234.60799999999995|3.543520000000001|28.68|1|1|0.2222222222222222|0|2|2|15|0|0.7420658567699034|0.2542090902564238|2.44084427265007|-1.511943964019327|1|0|False|1|1
55946|4-bromo-5-methyl-2-(trifluoromethyl)-1H-benzimidazole|Cc1ccc2[nH]c(C(F)(F)F)nc2c1Br|15|279.059|3.6526200000000006|28.68|1|1|0.2222222222222222|0|2|2|15|0|0.7829846064477023|0.2666791210376881|2.709497734188533|-1.078292617159793|1|0|False|1|1
55947|4-bromo-6-tert-butyl-2-(trifluoromethyl)-1H-benzimidazole|CC(C)(C)c1cc(Br)c2nc(C(F)(F)F)[nH]c2c1|18|321.14|4.641700000000003|28.68|1|1|0.4166666666666667|0|2|2|18|0|0.7521331969446104|0.2794316864087539|2.681002332702226|-1.0797676803289389|1|0|False|1|1
55948|6-chloro-2-(trifluoromethyl)-1H-benzimidazole-4-carbonitrile|N#Cc1cc(Cl)cc2[nH]c(C(F)(F)F)nc12|16|245.59099999999995|3.10678|52.47|2|1|0.1111111111111111|0|2|2|16|0|0.7752849138619552|0.3577703171402102|2.789183180178385|-1.5792837669030066|1|0|False|1|1
55949|6-chloro-2,4-bis(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(C(F)(F)F)cc(Cl)cc2[nH]1|18|288.578|4.253900000000001|28.68|1|1|0.2222222222222222|0|2|2|18|0|0.7212074465315869|0.2700242100375213|2.6710507778740755|-1.1678036488795616|1|0|False|1|1
55951|2-(trifluoromethyl)-1H-benzimidazole-4,7-diol|Oc1ccc(O)c2[nH]c(C(F)(F)F)nc12|15|218.134|1.9929|69.14|3|3|0.125|0|2|2|15|0|0.5920278084552769|0.4051363461914801|2.774186964957762|-0.1794202390508066|1|0|False|1|1
55952|5,6-dimethoxy-2-(trifluoromethyl)-1H-benzimidazole|COc1cc2nc(C(F)(F)F)[nH]c2cc1OC|17|246.188|2.5989000000000004|47.14|3|1|0.3|2|2|2|17|0|0.8854496230074136|0.4767640014977694|2.22113815374691|-0.8805321916475647|1|0|False|1|1
55953|4,7-dimethoxy-2-(trifluoromethyl)-1H-benzimidazole|COc1ccc(OC)c2[nH]c(C(F)(F)F)nc12|17|246.188|2.5989000000000004|47.14|3|1|0.3|2|2|2|17|0|0.8854496230074136|0.4767640014977694|2.417097351071325|-0.5774352765942118|1|0|False|1|1
55954|6-bromo-4,5-dichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)c(Cl)c(Br)cc2[nH]1|16|333.922|4.651|28.68|1|1|0.125|0|2|2|16|0|0.6982859035543867|0.2828015810193312|2.938824299524157|-0.8700939055778186|1|0|False|1|1
55955|5-bromo-4,6-dichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)c(Br)c(Cl)cc2[nH]1|16|333.922|4.651000000000001|28.68|1|1|0.125|0|2|2|16|0|0.6982859035543867|0.2828015810193312|3.024063859963717|-0.9691272025048936|1|0|False|1|1
55956|4,6-dichloro-5-methoxy-2-(trifluoromethyl)-1H-benzimidazole|COc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl|17|285.052|3.897100000000001|37.91|2|1|0.2222222222222222|1|2|2|17|0|0.8625144310086738|0.3597375382560276|2.7421035049174804|-0.8730947723307705|1|0|False|1|1
55959|6-bromo-5-chloro-4-methyl-2-(trifluoromethyl)-1H-benzimidazole|Cc1c(Cl)c(Br)cc2[nH]c(C(F)(F)F)nc12|16|313.504|4.306020000000001|28.68|1|1|0.2222222222222222|0|2|2|16|0|0.7713240582334512|0.2770163390496498|2.848286936886792|-0.9226543727676184|1|0|False|1|1
55960|5,6-dimethyl-4-nitro-2-(trifluoromethyl)-1H-benzimidazole|Cc1cc2[nH]c(C(F)(F)F)nc2c([N+](=O)[O-])c1C|18|259.187|3.106740000000001|71.82|3|1|0.3|1|2|2|18|0|0.6313340413962959|0.4884644475889361|2.7897800741097534|-1.157575566977156|1|0|False|1|1
55961|6-chloro-5-methyl-4-nitro-2-(trifluoromethyl)-1H-benzimidazole|Cc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1[N+](=O)[O-]|18|279.605|3.451720000000001|71.82|3|1|0.2222222222222222|1|2|2|18|0|0.6416903031405979|0.5001785381541672|2.8602216453045166|-1.3054808672898337|1|0|False|1|1
55962|6-bromo-5-methyl-4-nitro-2-(trifluoromethyl)-1H-benzimidazole|Cc1c(Br)cc2[nH]c(C(F)(F)F)nc2c1[N+](=O)[O-]|18|324.0560000000001|3.5608200000000005|71.82|3|1|0.2222222222222222|1|2|2|18|0|0.6438499106654414|0.5243012841253674|2.937182692767692|-1.1005841054996557|1|0|False|1|1
55963|4,5,7-tribromo-6-fluoro-2-(trifluoromethyl)-1H-benzimidazole|Fc1c(Br)c(Br)c2nc(C(F)(F)F)[nH]c2c1Br|17|440.814|5.0083|28.68|1|1|0.125|0|2|2|17|0|0.3481342350590943|0.3061233456489479|3.3164774210013945|-0.640573831277053|0|0|False|1|1
55964|7-bromo-4,6-dichloro-5-fluoro-2-(trifluoromethyl)-1H-benzimidazole|Fc1c(Cl)c(Br)c2[nH]c(C(F)(F)F)nc2c1Cl|17|351.91200000000003|4.7901|28.68|1|1|0.125|0|2|2|17|0|0.4123646145957185|0.2877539118671224|3.304947351071325|-0.8230450256868176|1|0|False|1|1
55965|4,6,7-trichloro-2-(trifluoromethyl)-1H-benzimidazol-5-amine|Nc1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl|17|304.486|4.1241|54.7|2|2|0.125|0|2|2|17|0|0.5678922803045396|0.3912279327435756|3.1138169314909048|-0.6615160756779177|1|0|False|1|1
55966|N-[5,6,7-trichloro-2-(trifluoromethyl)-3H-benzimidazol-4-yl]benzamide|O=C(Nc1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12)c1ccccc1|25|408.5940000000001|5.794200000000002|57.78|2|2|0.0666666666666666|2|3|3|25|0|0.526996397368615|0.534007606024956|2.655436304049946|-0.9785094850918122|0|0|False|1|1
55967|5,6,7-trichloro-N,N-dimethyl-2-(trifluoromethyl)-3H-benzimidazol-4-amine|CN(C)c1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12|19|332.54|4.607900000000002|31.92|2|1|0.3|1|2|2|19|0|0.7735189092979824|0.3624030231488687|3.146350042425616|-0.8348659686396315|1|0|False|1|1
55968|5,6-dichloro-4,7-dimethoxy-2-(trifluoromethyl)-1H-benzimidazole|COc1c(Cl)c(Cl)c(OC)c2[nH]c(C(F)(F)F)nc12|19|315.07800000000003|3.905700000000001|47.14|3|1|0.3|2|2|2|19|0|0.9139425508998354|0.5171083920024883|3.0010283281399017|-0.5498842556946159|1|0|False|1|1
55969|4,7-dichloro-5,6-dimethoxy-2-(trifluoromethyl)-1H-benzimidazole|COc1c(OC)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl|19|315.078|3.905700000000001|47.14|3|1|0.3|2|2|2|19|0|0.9139425508998354|0.5171083920024881|2.965740020447594|-0.441032368234458|1|0|False|1|1
55970|2-[(2-anilinopyrimidin-4-yl)amino]benzoic acid|O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2)n1|23|306.325|3.662000000000001|87.14|5|3|0.0|5|3|3|23|0|0.6665323383519828|0.7805905081907227|1.9148389692998968|-1.146336812704165|1|0|False|1|1
55972|6-bromo-4-chloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)cc(Br)cc2[nH]1|15|299.47700000000003|3.997600000000001|28.68|1|1|0.125|0|2|2|15|0|0.7824269489124608|0.2727779630386068|2.6331708111116097|-1.3043961282016732|1|0|False|1|1
55973|4-bromo-5-chloro-6-fluoro-2-(trifluoromethyl)-1H-benzimidazole|Fc1cc2[nH]c(C(F)(F)F)nc2c(Br)c1Cl|16|317.467|4.1367|28.68|1|1|0.125|0|2|2|16|0|0.5740659277378344|0.2780842728160808|3.023074848974705|-1.165825542983631|1|0|False|1|1
55977|8-sulfanylcyclohepta[c]oxathiole-3,4-dione|O=c1cccc(S)c2soc(=O)c12|13|212.251|1.5033999999999998|47.28|5|1|0.0|0|2|2|13|0|0.6731321144933049|0.4867741583366038|3.7054935961626727|-0.3672082154759999|1|0|False|1|1
55984|2-[[4-(dimethylamino)-2-methoxy-5-nitrobenzoyl]amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC|24|339.4160000000001|0.3239000000000014|89.14999999999999|5|2|0.5625|9|1|1|24|0|0.499692827545285|0.4713830133402265|3.392014534759249|-1.0923818604298956|1|0|False|1|1
55985|N-[2-(diethylamino)ethyl]-4-(dimethylamino)-2-methoxy-5-nitrobenzamide|CCN(CC)CCNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC|24|338.40800000000013|1.741|87.95|6|1|0.5625|9|1|1|24|0|0.5449633129019603|0.4487225191416945|2.3497279962977107|-1.5920810951023958|1|0|False|1|1
55986|N'-(2-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetohydrazide|COc1ccccc1NNC(=O)CSc1nnc(Nc2ccccc2C)s1|27|401.51700000000005|3.834120000000001|88.17|8|3|0.1666666666666666|8|3|3|27|0|0.3903877812664422|0.6016707727823878|2.222818269530329|-2.3374228420665|1|0|False|1|1
55987|2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N'-(2-methylphenyl)acetohydrazide|Cc1ccccc1NNC(=O)CSc1nnc(Nc2ccccc2C)s1|26|385.5180000000001|4.133940000000003|78.94|7|3|0.1666666666666666|7|3|3|26|0|0.4191180544243059|0.7080555033758084|2.202971643309814|-2.376695786717685|1|0|False|1|1
55988|2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N'-(2-methylphenyl)acetohydrazide|Cc1ccc(Nc2nnc(SCC(=O)NNc3ccccc3C)s2)cc1|26|385.5180000000001|4.133940000000002|78.94|7|3|0.1666666666666666|7|3|3|26|0|0.4191180544243059|0.7080555033758084|2.1741051817713526|-2.6421558921043|1|0|False|1|1
55990|2-(2,4,6-triiodopyridin-3-yl)oxyacetic acid|O=C(O)COc1c(I)cc(I)nc1I|14|530.825|2.3588000000000005|59.42|3|1|0.1428571428571428|3|1|1|14|0|0.4816253402376089|0.45740679058871|3.27263567924723|-0.4352603213774285|0|0|False|1|1
55992|4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxamide|CC1CC(=O)Nc2ccccc2N1C(N)=O|16|219.244|1.3023999999999998|75.43|2|2|0.2727272727272727|0|2|1|16|2|0.6897075202972303|0.256665276123329|2.7211515462676914|-0.7796388918639748|1|0|False|1|1
55993|(4S)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine|CN1Cc2c(N)cccc2C(c2ccccc2)C1|18|238.334|2.8461000000000016|29.26|2|1|0.25|1|3|2|18|2|0.7740399810607017|0.319292775919733|2.593981810520741|0.22174198259205|1|0|False|1|1
55998|5-(4-chlorophenoxy)pyridine-2-carboxylic acid|O=C(O)c1ccc(Oc2ccc(Cl)cc2)cn1|17|249.653|3.225500000000001|59.42|3|1|0.0|3|2|2|17|0|0.9072959751969764|0.5475272103063907|1.7621511972251724|-0.9258525699499882|1|0|False|1|1
55999|N-[8-(dimethylamino)-3-methylphenazin-2-yl]-2-[methyl(nitroso)amino]acetamide|Cc1cc2nc3ccc(N(C)C)cc3nc2cc1NC(=O)CN(C)N=O|26|352.39800000000014|2.7091200000000004|90.79|6|1|0.2777777777777778|5|3|3|26|0|0.4312361315328827|0.8240194412974219|2.682373720232892|-1.3818674918720275|1|0|False|1|1
56002|N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide|O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1|29|385.4670000000001|3.901300000000004|52.650000000000006|3|1|0.1666666666666666|4|4|3|29|0|0.7410647954495438|0.7102426804192112|1.6537364147338955|-1.556664301028862|1|0|False|1|1
56003|3,4-dimethoxy-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide|COc1ccc(C(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1OC|33|445.5190000000002|3.918500000000003|71.11|5|1|0.2307692307692307|6|4|3|33|0|0.6228521937018379|0.9611674604824372|1.845741450256417|-1.3851432276885425|1|0|False|1|1
56004|3,4,5-trimethoxy-N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide|COc1cc(C(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc(OC)c1OC|35|475.5450000000002|3.927100000000003|80.34|6|1|0.2592592592592592|7|4|3|35|0|0.5579267784508932|0.9054975382221296|1.9992149858662511|-1.2197500136572257|1|0|False|1|1
56005|3,4-dimethoxy-N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]benzamide|COc1ccc(C(=O)Nc2ccc(C(=O)N3CCN(c4ccc(C)cc4)CC3)cc2)cc1OC|34|459.5460000000002|4.226920000000004|71.11|5|1|0.2592592592592592|6|4|3|34|0|0.5975252247089773|0.9661941085569616|1.904704962367504|-1.4167008689731435|1|1|True|1|1
56006|N-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxybenzamide|COc1ccc(C(=O)Nc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)cc1OC|34|479.96400000000017|4.571900000000004|71.11|5|1|0.2307692307692307|6|4|3|34|0|0.5603723309314369|0.9702741776853332|1.9147755412731355|-1.4975606877967615|1|1|False|1|1
56007|N-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)Nc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)cc(OC)c1OC|36|509.9900000000002|4.580500000000004|80.34|6|1|0.2592592592592592|7|4|3|36|0|0.5019242799468628|0.9065501492827563|2.0650562044859253|-1.3305163152603026|0|1|False|1|1
56008|2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid|CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1|29|405.969|6.215000000000006|12.47|2|0|0.2307692307692307|9|3|3|29|0|0.3094533539966838|0.3118124200223984|2.156218767675073|-0.4367695153718551|0|0|False|1|1
56009|7-imidazol-1-yl-5,6-dihydronaphthalene-2-carboxylic acid|O=C(O)c1ccc2c(c1)C=C(n1ccnc1)CC2|18|240.262|2.5256000000000007|55.12|3|1|0.1428571428571428|2|3|2|18|0|0.8770960564108425|0.4914999875630878|2.689310988122092|-0.4079138978881612|1|0|False|1|1
56017|bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium;chloride|COc1ccc(CC[NH+](C)CCc2ccc(OC)c(OC)c2)cc1OC|26|360.4740000000001|2.0209|41.36|4|1|0.4285714285714285|10|2|2|26|0|0.7038889050439793|0.5388489500121791|2.78918059589148|0.0527449282571692|1|0|False|1|1
56021|N-[2-(dimethylamino)ethyl]-1-methoxy-4-methylisoquinoline-3-carboxamide|COc1nc(C(=O)NCCN(C)C)c(C)c2ccccc12|21|287.363|1.84322|54.46|4|1|0.375|5|2|2|21|0|0.9115075479308784|0.6923552757316351|2.239242028920234|-1.0323259530663145|1|0|False|1|1
56022|1-chloro-N-[2-(dimethylamino)ethyl]-4-methylisoquinoline-3-carboxamide|Cc1c(C(=O)NCCN(C)C)nc(Cl)c2ccccc12|20|291.78200000000004|2.488020000000001|45.23|3|1|0.3333333333333333|4|2|2|20|0|0.8804622487026397|0.5632993563406833|2.183150480706124|-1.2475302244443802|1|0|False|1|1
56029|[[2-hydroxy-1-(5-nitrofuran-2-yl)ethylidene]amino]urea|NC(=O)NN=C(CO)c1ccc([N+](=O)[O-])o1|16|228.164|-0.4475|143.99|6|3|0.1428571428571428|4|1|1|16|0|0.3628657420269025|0.3467726724982777|3.0394121605003903|-1.5339682288462184|1|0|False|1|1
56030|2-(4,5-dichloro-2-nitroanilino)acetic acid|O=C(O)CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]|16|265.052|2.3981000000000003|92.47|4|2|0.125|4|1|1|16|0|0.6436197405996302|0.491126716366676|2.1473550687549245|-1.4348234733740877|1|0|False|1|1
56034|3-bromo-1,2,4,5-tetrachlorobenzene|Clc1cc(Cl)c(Cl)c(Br)c1Cl|11|294.79|5.0627|0.0|0|0|0.0|0|1|1|11|0|0.4631608218506679|0.1777741156103318|2.516124512121406|-0.6073928175887363|0|0|False|1|1
56039|N-[6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexyl]aniline|Cc1cc(C)nc(SCCCCCCNc2ccccc2)n1|22|315.48599999999993|4.858040000000004|37.81|4|1|0.4444444444444444|9|2|2|22|0|0.4073192363571428|0.5739580998431354|2.04612215526368|-1.4602339768208137|1|0|False|1|1
56041|trimethyl-[[5-[[2-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]methyl]-1H-indol-2-yl]methyl]azanium|C[N+](C)(C)Cc1cc2cc(Cc3ccc4[nH]c(C[N+](C)(C)C)cc4c3)ccc2[nH]1|29|390.5750000000001|4.652400000000004|31.58|0|2|0.36|6|4|4|29|0|0.4491786876702144|0.3567888741545328|3.121680306136609|-0.0652739660538413|1|0|False|1|1
56042|trimethyl-[[5-[2-[3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]ethyl]-1H-indol-3-yl]methyl]azanium;diiodide|C[N+](C)(C)Cc1c[nH]c2ccc(CCc3ccc4[nH]cc(C[N+](C)(C)C)c4c3)cc12|30|404.6020000000002|4.846800000000004|31.58|0|2|0.3846153846153846|7|4|4|30|0|0.4129247492774148|0.3595475801617491|2.977593812957972|0.1267130523876833|1|1|False|1|1
56043|trimethyl-[[5-[2-[3-[(trimethylazaniumyl)methyl]-1H-indol-5-yl]ethyl]-1H-indol-3-yl]methyl]azanium|C[N+](C)(C)Cc1c[nH]c2ccc(CCc3ccc4[nH]cc(C[N+](C)(C)C)c4c3)cc12|30|404.6020000000002|4.846800000000004|31.58|0|2|0.3846153846153846|7|4|4|30|0|0.4129247492774148|0.3595475801617491|2.977593812957972|0.1267130523876833|1|1|False|1|1
56044|2-[(3-bromophenyl)methyl]guanidine|NC(N)=NCc1cccc(Br)c1|12|228.093|1.2225|64.4|1|2|0.125|2|1|1|12|0|0.5900305054848528|0.2384021195172022|2.1421163865826625|-0.2755926139313833|1|0|False|1|1
56051|2-[4-(2-methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine|Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1|15|222.277|0.7465200000000001|105.97|4|3|0.125|2|2|2|15|0|0.5144588003665467|0.4990280386435775|3.01660015177095|-1.3997864155539606|1|0|False|1|1
56052|4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol|CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1|22|301.386|2.7421000000000006|72.72|4|4|0.3333333333333333|7|2|2|22|4|0.6343559916067271|0.5325980153389637|2.733995218560384|0.1265111270788545|1|0|False|1|1
56055|N-methyl-N'-(1,3,4-thiadiazol-2-yl)but-2-enediamide|CNC(=O)C=CC(=O)Nc1nncs1|14|212.234|-0.2212000000000004|83.98|5|2|0.1428571428571428|3|1|1|14|0|0.6782511448830634|0.4381046307878352|2.7266486330294164|-1.9670015163759784|1|0|False|1|1
56061|1,2-dichloro-3,4-dimethoxybenzene|COc1ccc(Cl)c(Cl)c1OC|12|207.056|3.010600000000002|18.46|2|0|0.25|2|1|1|12|0|0.7414561071184836|0.1780400394274763|1.7523131960232217|-0.5971312746063834|1|0|False|1|1
56062|1,5-dichloro-2,3-dimethoxybenzene|COc1cc(Cl)cc(Cl)c1OC|12|207.056|3.010600000000002|18.46|2|0|0.25|2|1|1|12|0|0.7414561071184836|0.1780400394274763|1.6670208883309154|-0.8380305057070502|1|0|False|1|1
56063|1,4-dichloro-2,3-dimethoxybenzene|COc1c(Cl)ccc(Cl)c1OC|12|207.056|3.010600000000002|18.46|2|0|0.25|2|1|1|12|0|0.7414561071184836|0.1780400394274763|1.9638694460232229|-0.4079746246151584|1|0|False|1|1
56066|5-[[[(1R,2R)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one|Cc1cc2c(s1)CCC(CNC1CCC(Oc3ccccc3)C1O)C2=O|26|371.50200000000007|3.362120000000002|58.56|5|2|0.4761904761904761|5|4|2|26|8|0.8461272012666657|0.815290005376288|3.852217495467378|0.2157933548028923|1|0|False|1|1
56069|(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide|CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1|29|430.3790000000001|2.8795800000000007|107.26|5|2|0.2222222222222222|5|2|2|29|2|0.5604120760868545|0.8347755499712758|2.952675484948076|-1.6362934377686478|1|0|False|1|1
56073|3-hydroxy-N-[(5-nitrofuran-2-yl)methylideneamino]butanamide|CC(O)CC(=O)NN=Cc1ccc([N+](=O)[O-])o1|17|241.203|0.4087999999999997|117.97|6|2|0.3333333333333333|5|1|1|17|2|0.4393438548974421|0.434634136598955|3.077169987208076|-1.483191301741841|1|0|False|1|1
56085|2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;dihydrochloride|Cc1ccccc1N1CCN(CCCN2C(=O)C3CC=CCC3C2=O)CC1|27|367.49300000000017|2.4583200000000005|43.86|4|0|0.5454545454545454|5|4|1|27|4|0.5923455847234251|0.425691288071523|2.9981471074261936|-1.145648472632497|1|0|False|1|1
56086|2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione|Cc1ccccc1N1CCN(CCCN2C(=O)C3CC=CCC3C2=O)CC1|27|367.49300000000017|2.4583200000000005|43.86|4|0|0.5454545454545454|5|4|1|27|4|0.5923455847234251|0.425691288071523|2.9981471074261936|-1.145648472632497|1|0|False|1|1
56087|2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;dihydrochloride|Cc1ccc(N2CCN(CCCN3C(=O)C4CC=CCC4C3=O)CC2)cc1|27|367.49300000000017|2.4583200000000005|43.86|4|0|0.5454545454545454|5|4|1|27|4|0.5923455847234251|0.425691288071523|2.9713068707398023|-1.1609242266033113|1|0|True|1|1
56088|2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione|Cc1ccc(N2CCN(CCCN3C(=O)C4CC=CCC4C3=O)CC2)cc1|27|367.49300000000017|2.4583200000000005|43.86|4|0|0.5454545454545454|5|4|1|27|4|0.5923455847234251|0.425691288071523|2.9713068707398023|-1.1609242266033113|1|0|True|1|1
56089|2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;dihydrochloride|O=C1C2CC=CCC2C(=O)N1CCCN1CCN(c2ccccc2Cl)CC1|27|387.91100000000006|2.803300000000001|43.86000000000001|4|0|0.5238095238095238|5|4|1|27|4|0.5753142510088336|0.4341448726268344|3.016306870739802|-1.2708921043962076|1|0|False|1|1
56090|2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione|O=C1C2CC=CCC2C(=O)N1CCCN1CCN(c2ccccc2Cl)CC1|27|387.91100000000006|2.803300000000001|43.86000000000001|4|0|0.5238095238095238|5|4|1|27|4|0.5753142510088336|0.4341448726268344|3.016306870739802|-1.2708921043962076|1|0|False|1|1
56093|1,8,8-trimethyl-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octane-2,4-dione;dihydrochloride|Cc1ccc(N2CCN(CCCN3C(=O)C4CCC(C)(C3=O)C4(C)C)CC2)cc1|29|397.5630000000002|3.318420000000001|43.86|4|0|0.6666666666666666|5|4|1|29|4|0.7152134382071701|0.4389727358376742|3.7941083961295208|-0.536876710788393|1|0|True|1|1
56094|1,8,8-trimethyl-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3-azabicyclo[3.2.1]octane-2,4-dione|Cc1ccc(N2CCN(CCCN3C(=O)C4CCC(C)(C3=O)C4(C)C)CC2)cc1|29|397.5630000000002|3.318420000000001|43.86|4|0|0.6666666666666666|5|4|1|29|4|0.7152134382071701|0.4389727358376742|3.7941083961295208|-0.536876710788393|1|0|True|1|1
56095|3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione;dihydrochloride|CC12CCC(C(=O)N(CCCN3CCN(c4ccccc4Cl)CC3)C1=O)C2(C)C|29|417.9810000000002|3.663400000000003|43.86000000000001|4|0|0.6521739130434783|5|4|1|29|4|0.6855288193470915|0.4452931961125805|3.837441729462855|-0.6375275854562552|1|0|False|1|1
56096|3-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione|CC12CCC(C(=O)N(CCCN3CCN(c4ccccc4Cl)CC3)C1=O)C2(C)C|29|417.9810000000002|3.663400000000003|43.86000000000001|4|0|0.6521739130434783|5|4|1|29|4|0.6855288193470915|0.4452931961125805|3.837441729462855|-0.6375275854562552|1|0|False|1|1
56097|3-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione;dihydrochloride|CC12CCC(C(=O)N(CCCN3CCN(c4ccc(Cl)cc4)CC3)C1=O)C2(C)C|29|417.9810000000002|3.663400000000003|43.86000000000001|4|0|0.6521739130434783|5|4|1|29|4|0.6855288193470915|0.4452931961125805|3.806168225189349|-0.6316778776850482|1|0|False|1|1
56098|3-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione|CC12CCC(C(=O)N(CCCN3CCN(c4ccc(Cl)cc4)CC3)C1=O)C2(C)C|29|417.9810000000002|3.663400000000003|43.86000000000001|4|0|0.6521739130434783|5|4|1|29|4|0.6855288193470915|0.4452931961125805|3.806168225189349|-0.6316778776850482|1|0|False|1|1
56101|3-[2-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-methylimidazol-4-one|COc1ccc(C=C2N=C(C)N(c3ccccc3-c3nc4ccccc4[nH]3)C2=O)cc1|31|408.4610000000001|5.044600000000004|70.58|4|1|0.08|4|5|4|31|0|0.4807965257495558|0.7808041938094817|2.478669857448552|-0.8096106361711938|0|1|False|1|1
56109|2-(1,3-benzothiazol-2-ylamino)-2-oxoacetic acid|O=C(O)C(=O)Nc1nc2ccccc2s1|15|222.225|1.3193999999999997|79.28999999999999|4|2|0.0|1|2|2|15|0|0.7129978763153783|0.539876977994622|1.8947320199028168|-2.0518996114528667|1|0|False|1|1
56112|N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-[methyl(methylsulfonyl)amino]benzamide|CCN1CCCC1CNC(=O)c1cc(N(C)S(C)(=O)=O)ccc1OC|25|369.48700000000014|1.3051000000000004|78.95|5|1|0.5882352941176471|7|2|1|25|2|0.7838463793394241|0.573602127251148|2.765990506191024|-1.435125591342624|1|0|False|1|1
56113|5-(dimethylsulfamoylmethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide|CCN1CCCC1CNC(=O)c1cc(NCS(=O)(=O)N(C)C)ccc1OC|27|398.52900000000017|1.1701000000000017|90.98|6|2|0.6111111111111112|9|2|1|27|2|0.6489377377745632|0.4710370976720521|2.965414063942412|-1.428979695064985|1|0|True|1|1
56114|5-(dimethylsulfamoylmethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-methylbenzamide|CCN1CCCC1CNC(=O)c1cc(NCS(=O)(=O)N(C)C)c(C)cc1OC|28|412.5560000000002|1.4785200000000012|90.98|6|2|0.631578947368421|9|2|1|28|2|0.6384567225932731|0.4783432690739002|3.0862715467561106|-1.3932472671293432|1|0|True|1|1
56115|4-chloro-5-(dimethylsulfamoylmethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide|CCN1CCCC1CNC(=O)c1cc(NCS(=O)(=O)N(C)C)c(Cl)cc1OC|28|432.97400000000016|1.8235|90.98|6|2|0.6111111111111112|9|2|1|28|2|0.6181757373968214|0.4865675817080773|3.113056566999024|-1.5387669105756292|1|0|True|1|1
56116|2-[5-(1,3-benzodioxol-5-yl)penta-2,4-dienoylamino]acetic acid|O=C(O)CNC(=O)C=CC=Cc1ccc2c(c1)OCO2|20|275.26000000000005|1.1854999999999998|84.86000000000001|4|2|0.1428571428571428|5|2|1|20|0|0.6224487459288571|0.503760480007821|2.418209722516943|0.4190628104908399|1|0|False|1|1
56117|2-[5-(1,3-benzodioxol-5-yl)penta-2,4-dienoylamino]-2-methylpropanoic acid|CC(C)(NC(=O)C=CC=Cc1ccc2c(c1)OCO2)C(=O)O|22|303.314|1.9641|84.86|4|2|0.25|5|2|1|22|0|0.6414187469956193|0.526835713151388|2.630018186947161|0.2961219340051272|1|0|False|1|1
56121|2-(2-iodophenoxy)butanoic acid|CCC(Oc1ccccc1I)C(=O)O|14|306.09900000000005|2.5332|46.53|2|1|0.3|4|1|1|14|2|0.8696376671539401|0.3332159114404883|2.5346783934536035|-0.3872680830574641|1|0|False|1|1
56122|2-(4-iodophenoxy)butanoic acid|CCC(Oc1ccc(I)cc1)C(=O)O|14|306.09900000000005|2.5332|46.53|2|1|0.3|4|1|1|14|2|0.8696376671539401|0.3332159114404883|2.4299504582309304|-0.7781209157799854|1|0|False|1|1
56123|2-(3,6-dichloro-2,4-diiodophenoxy)butanoic acid|CCC(Oc1c(Cl)cc(I)c(Cl)c1I)C(=O)O|17|500.88500000000016|4.444600000000001|46.53|2|1|0.3|4|1|1|17|2|0.3775342443948995|0.3785940474568121|3.489457414997677|-0.2952483956883412|0|0|False|1|1
56127|2-(2,3,4,5-tetraiodophenoxy)butanoic acid|CCC(Oc1cc(I)c(I)c(I)c1I)C(=O)O|17|683.787|4.347000000000001|46.53|2|1|0.3|4|1|1|17|2|0.2921253183735165|0.3284836889265479|3.6220217506620127|-0.0231900982229116|0|0|False|1|1
56128|2-(2,3,5,6-tetraiodophenoxy)butanoic acid|CCC(Oc1c(I)c(I)cc(I)c1I)C(=O)O|17|683.787|4.347000000000001|46.53|2|1|0.3|4|1|1|17|2|0.3798393429692945|0.3284836889265479|3.6980276947179567|0.0880546955296|0|0|False|1|1
56129|2-(2,4,5-triiodophenoxy)butanoic acid|CCC(Oc1cc(I)c(I)cc1I)C(=O)O|16|557.8910000000001|3.7424000000000017|46.53|2|1|0.3|4|1|1|16|2|0.4533216300873386|0.371274986137201|3.376193304509449|-0.0633412303909062|0|0|False|1|1
56130|2-(3,4,5-triiodophenoxy)butanoic acid|CCC(Oc1cc(I)c(I)c(I)c1)C(=O)O|16|557.8910000000001|3.7424000000000017|46.53|2|1|0.3|4|1|1|16|2|0.4533216300873386|0.371274986137201|3.299920777036922|0.018099096625825|0|0|False|1|1
56131|4-(2,4,5-triiodophenoxy)butanoic acid|O=C(O)CCCOc1cc(I)c(I)cc1I|16|557.8910000000001|3.7440000000000015|46.53|2|1|0.3|5|1|1|16|0|0.340930056764348|0.3804926470875306|2.646390693595201|-0.1366243961006688|0|0|False|1|1
56147|2-(4-chloroanilino)-N,N-dimethylacetamide|CN(C)C(=O)CNc1ccc(Cl)cc1|14|212.68|1.8401|32.34|2|1|0.3|3|1|1|14|0|0.8295104821567476|0.2580774621364732|1.7164202618054976|-2.0128952505454145|1|0|False|1|1
56148|2-(3-iodophenoxy)butanoic acid|CCC(Oc1cccc(I)c1)C(=O)O|14|306.099|2.5332|46.53|2|1|0.3|4|1|1|14|2|0.8696376671539401|0.3332159114404883|2.539754101955628|-1.008555019935057|1|0|False|1|1
56149|2-(2,4-diiodophenoxy)butanoic acid|CCC(Oc1ccc(I)cc1I)C(=O)O|15|431.99500000000006|3.1378000000000013|46.53|2|1|0.3|4|1|1|15|2|0.7448017445999081|0.371433773087593|2.871085805107892|-0.6780900711006334|1|0|False|1|1
56150|2-(2,5-diiodophenoxy)butanoic acid|CCC(Oc1cc(I)ccc1I)C(=O)O|15|431.99500000000006|3.1378000000000013|46.53|2|1|0.3|4|1|1|15|2|0.7448017445999081|0.371433773087593|3.0528477281848136|-0.7138612423838333|1|0|False|1|1
56151|2-(3,4-diiodophenoxy)butanoic acid|CCC(Oc1ccc(I)c(I)c1)C(=O)O|15|431.995|3.137800000000002|46.53|2|1|0.3|4|1|1|15|2|0.7448017445999082|0.371433773087593|2.96601157433866|-0.3236431261708533|1|0|False|1|1
56152|2-(3,5-diiodophenoxy)butanoic acid|CCC(Oc1cc(I)cc(I)c1)C(=O)O|15|431.995|3.137800000000002|46.53|2|1|0.3|4|1|1|15|2|0.7448017445999082|0.371433773087593|3.039603882030968|-0.3863347136443866|1|0|False|1|1
56153|4-(2,4-diiodophenoxy)butanoic acid|O=C(O)CCCOc1ccc(I)cc1I|15|431.99500000000006|3.139400000000002|46.53|2|1|0.3|5|1|1|15|0|0.5751288154807798|0.3806573275386006|2.1732047885975376|-0.8015961160066467|1|0|False|1|1
56155|2-(4-chlorophenyl)sulfanyl-N,N-dimethylethanamine|CN(C)CCSc1ccc(Cl)cc1|13|215.749|2.9937000000000014|3.24|2|0|0.4|4|1|1|13|0|0.7109366265100572|0.2764346350210184|1.8693974423165187|-1.8634176671956089|1|0|False|1|1
56161|1,3,5-trichloro-2-(3,5-dichloro-4-methoxyphenoxy)benzene|COc1c(Cl)cc(Oc2c(Cl)cc(Cl)cc2Cl)cc1Cl|20|372.4620000000001|6.754500000000002|18.46|2|0|0.0769230769230769|3|2|2|20|0|0.5928271185909426|0.3202345319190414|2.1120516928273343|-0.4700248704149949|0|0|False|1|1
56162|2,6-dichloro-4-(2,4,6-trichlorophenoxy)phenol|Oc1c(Cl)cc(Oc2c(Cl)cc(Cl)cc2Cl)cc1Cl|19|358.43500000000006|6.451500000000001|29.46|2|1|0.0|2|2|2|19|0|0.6681425782521913|0.3886216275235726|2.177476092845785|-0.3562449153506948|0|0|False|1|1
56168|4-[[3-[(4-carboxyanilino)methyl]-5-chloro-2-sulfanylidenebenzimidazol-1-yl]methylamino]benzoic acid|O=C(O)c1ccc(NCn2c(=S)n(CNc3ccc(C(=O)O)cc3)c3cc(Cl)ccc32)cc1|33|482.9490000000001|5.361290000000003|108.52|7|4|0.0869565217391304|8|4|4|33|0|0.2501707843331679|0.4715889340310877|2.616174047879509|-0.901692117592788|0|1|False|1|1
56169|2,2-dichloro-N-[4-[(2,2-dichloroacetyl)-methylamino]phenyl]acetamide|CN(C(=O)C(Cl)Cl)c1ccc(NC(=O)C(Cl)Cl)cc1|19|344.025|3.1953000000000014|49.41|2|1|0.2727272727272727|4|1|1|19|0|0.8532838657621434|0.3528755467935249|2.428650481986056|-1.215183345975042|1|0|False|1|1
56170|N-[4-(dicyanomethyldiazenyl)phenyl]acetamide|CC(=O)Nc1ccc(N=NC(C#N)C#N)cc1|17|227.227|2.14446|101.4|5|1|0.1818181818181818|3|1|1|17|0|0.7998645619578508|0.4495702847351541|2.801083603117153|-1.0310694683475763|1|0|True|1|1
56180|2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid|CC(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2|18|249.22199999999992|0.6992|83.91000000000001|4|1|0.25|3|2|1|18|0|0.7969459863057624|0.4430397796650797|2.106083871831789|-0.9780023885433556|1|0|False|1|1
56184|2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid|CC(=O)c1ccc2c(c1)N(C(C)C(=O)O)C(=O)CO2|19|263.249|1.0877|83.91000000000001|4|1|0.3076923076923077|3|2|1|19|2|0.8250344175124683|0.4537461603724126|2.716434367385053|-0.6872607412865209|1|0|False|1|1
56185|4-(4-chlorophenyl)-3-methylbut-3-enoic acid|CC(=Cc1ccc(Cl)cc1)CC(=O)O|14|210.66|3.2180000000000017|37.3|1|1|0.1818181818181818|3|1|1|14|0|0.8319571877753652|0.2261822938067853|2.0792623670686563|-0.0406355636002|1|0|False|1|1
56190|2-(diethylamino)-N-(3-methyl-1,2-thiazol-5-yl)acetamide|CCN(CC)CC(=O)Nc1cc(C)ns1|15|227.333|1.73182|45.23|4|1|0.6|5|1|1|15|0|0.8329486078184414|0.4382295382248773|2.580312105670709|-2.28959070733612|1|0|False|1|1
56191|2-(diethylamino)-N-(3-methyl-1,2-oxazol-5-yl)acetamide|CCN(CC)CC(=O)Nc1cc(C)no1|15|211.265|1.26332|58.370000000000005|4|1|0.6|5|1|1|15|0|0.7962735766136643|0.4537095965331622|2.325306477152885|-2.542370774965653|1|0|False|1|1
56198|2-(4-chloro-N-methylanilino)-N,N-dimethylacetamide|CN(C)C(=O)CN(C)c1ccc(Cl)cc1|15|226.707|1.8644|23.550000000000004|2|0|0.3636363636363636|3|1|1|15|0|0.7857680525195487|0.2040427858402636|1.9199900418808404|-1.883414260593587|1|0|False|1|1
56205|6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride|CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1|29|399.3970000000001|2.718900000000001|65.78|5|1|0.238095238095238|3|4|3|29|0|0.7337853615542815|0.8484398426580041|2.334049536905841|-1.0799968015602763|1|0|False|1|1
56206|6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid|CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1|29|399.3970000000001|2.718900000000001|65.78|5|1|0.238095238095238|3|4|3|29|0|0.7337853615542815|0.8484398426580041|2.334049536905841|-1.0799968015602763|1|0|False|1|1
56207|6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride|O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O|28|385.3700000000002|2.3767000000000005|74.57|5|2|0.2|3|4|3|28|0|0.7242506066069617|0.8557059709099191|2.4111678173014166|-0.9635620402941498|1|0|False|1|1
56208|6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid|O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O|28|385.3700000000002|2.3767000000000005|74.57|5|2|0.2|3|4|3|28|0|0.7242506066069617|0.8557059709099191|2.4111678173014166|-0.9635620402941498|1|0|False|1|1
56209|1-carbazol-9-yl-3-(diethylamino)propan-2-ol|CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21|22|296.41400000000004|3.497200000000002|28.4|3|1|0.3684210526315789|6|3|3|22|2|0.7539311158581824|0.5771720736827067|2.4685011533808403|-0.882235048846804|1|0|False|1|1
56210|1-carbazol-9-yl-3-piperidin-1-ylpropan-2-ol|OC(CN1CCCCC1)Cn1c2ccccc2c2ccccc21|23|308.425|3.641300000000002|28.4|3|1|0.4|4|4|3|23|2|0.7968475503871993|0.5659847524780072|2.3866663733049567|-0.7782896937984782|1|0|False|1|1
56211|1-(azepan-1-yl)-3-carbazol-9-ylpropan-2-ol|OC(CN1CCCCCC1)Cn1c2ccccc2c2ccccc21|24|322.45200000000006|4.031400000000003|28.4|3|1|0.4285714285714285|4|4|3|24|2|0.7853252705594754|0.5749699506060011|2.404643567217068|-0.745860956556875|1|0|False|1|1
56212|1-carbazol-9-yl-3-morpholin-4-ylpropan-2-ol|OC(CN1CCOCC1)Cn1c2ccccc2c2ccccc21|23|310.39700000000005|2.4876000000000005|37.63|4|1|0.3684210526315789|4|4|3|23|2|0.8043512633672872|0.6998376853058865|2.453345785069663|-0.9815977440452128|1|0|False|1|1
56213|2-(dimethylamino)-N-[4-(2-methoxyethyl)-3-methyl-1,2-oxazol-5-yl]acetamide|COCCc1c(C)noc1NC(=O)CN(C)C|17|241.291|0.6720199999999998|67.60000000000001|5|1|0.6363636363636364|6|1|1|17|0|0.7925953726908443|0.4939879868135061|2.6027712641148035|-1.7631207312673884|1|0|False|1|1
56220|2-(3,5-diiodo-2-methoxyphenoxy)butanoic acid|CCC(Oc1cc(I)cc(I)c1OC)C(=O)O|17|462.0210000000001|3.1464000000000016|55.760000000000005|3|1|0.3636363636363636|5|1|1|17|2|0.6842705788309267|0.4926345570715474|3.048375806606069|-0.1265248511935588|1|0|False|1|1
56221|2-(3,5-diiodo-4-methoxyphenoxy)butanoic acid|CCC(Oc1cc(I)c(OC)c(I)c1)C(=O)O|17|462.0210000000001|3.1464000000000016|55.760000000000005|3|1|0.3636363636363636|5|1|1|17|2|0.6842705788309267|0.4926345570715474|3.007163498913762|0.1628093737123647|1|0|False|1|1
56231|N'-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-3-carbohydrazide|Cc1cc(C(=O)NNCc2ccccc2Cl)no1|18|265.70000000000005|2.07102|67.16|4|2|0.1666666666666666|4|2|2|18|0|0.8307901916161083|0.6954944637017528|2.198028095675172|-2.343389252016122|1|0|False|1|1
56232|5-(2-chlorophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2Cl)C(=O)NC(=O)NC1=O|18|266.684|1.3538|75.27000000000001|3|2|0.25|2|2|1|18|0|0.7937416412605196|0.3707810233520871|2.576903966023311|-0.3018397521004889|1|0|False|1|1
56236|N'-[1-(4-methoxyphenyl)ethyl]acetohydrazide|COc1ccc(C(C)NNC(C)=O)cc1|15|208.261|1.3969|50.36|3|2|0.3636363636363636|4|1|1|15|2|0.7352094597518415|0.3735126388816729|2.420285345445601|-0.7539465064330867|1|0|False|1|1
56238|6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;hydrate|COc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1|18|258.708|3.8919000000000015|37.91|2|1|0.0714285714285714|2|3|3|18|0|0.7571896761891695|0.4128420007072651|1.744816905281855|-1.2824926164419392|1|0|False|1|1
56239|6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole|COc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1|18|258.708|3.8919000000000015|37.91|2|1|0.0714285714285714|2|3|3|18|0|0.7571896761891695|0.4128420007072651|1.744816905281855|-1.2824926164419392|1|0|False|1|1
56240|1-(2-phenyl-3H-benzimidazol-5-yl)ethanone|CC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1|18|236.27400000000003|3.432500000000001|45.75|2|1|0.0666666666666666|2|3|3|18|0|0.6926766498194515|0.4225459610680189|1.7583941242167658|-1.0605579874824995|1|0|False|1|1
56242|1-[4-amino-5-(3-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|COc1cccc(-c2[nH]c(C)c(C(C)=O)c2N)c1|18|244.29399999999995|2.78352|68.11|3|2|0.2142857142857142|3|2|2|18|0|0.8156161814384351|0.560943149538053|2.208081988001334|-0.5129592376933887|1|0|False|1|1
56243|1-[4-amino-5-(4-methoxy-3-methylphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|COc1ccc(-c2[nH]c(C)c(C(C)=O)c2N)cc1C|19|258.321|3.091940000000001|68.11|3|2|0.2666666666666666|3|2|2|19|0|0.8311426553583857|0.5709057157665695|2.2904634231625263|-0.4261603298984051|1|0|False|1|1
56244|1-[4-amino-5-(3-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|CC(=O)c1c(C)[nH]c(-c2cccc(F)c2)c1N|17|232.258|2.91402|58.88|2|2|0.1538461538461538|2|2|2|17|0|0.7819455189029111|0.409890851665751|2.2806043744826976|-0.9689311855938826|1|0|False|1|1
56245|1-[4-amino-5-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|COc1ccc(-c2[nH]c(C)c(C(C)=O)c2N)cc1OC|20|274.32|2.7921200000000006|77.34|4|2|0.2666666666666666|4|2|2|20|0|0.8403408200664269|0.7137872314289215|2.2116978466734896|-0.2310310816655849|1|0|False|1|1
56246|1-[4-amino-5-(3,4-dichlorophenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|CC(=O)c1c(C)[nH]c(-c2ccc(Cl)c(Cl)c2)c1N|18|283.158|4.081720000000002|58.88|2|2|0.1538461538461538|2|2|2|18|0|0.8156342967835877|0.4350212368028935|2.332257733684221|-0.8149022965208887|1|0|False|1|1
56247|1-(4-hydroxy-2-methyl-5-phenyl-1H-pyrrol-3-yl)ethanone|CC(=O)c1c(C)[nH]c(-c2ccccc2)c1O|16|215.252|2.8983200000000013|53.09|2|2|0.1538461538461538|2|2|2|16|0|0.7566223626561681|0.3938609162564787|2.185068755068613|-0.1553033882827688|1|0|False|1|1
56248|1-(4-methoxy-2-methyl-5-phenyl-1H-pyrrol-3-yl)ethanone|COc1c(-c2ccccc2)[nH]c(C)c1C(C)=O|17|229.279|3.2013200000000017|42.09|2|1|0.2142857142857142|3|2|2|17|0|0.8210532473741243|0.4027715653873357|2.1446020973888373|-0.3058625772011353|1|0|False|1|1
56249|1-[4-amino-5-(2-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|CC(=O)c1c(C)[nH]c(-c2ccccc2Cl)c1N|17|248.713|3.428320000000001|58.88|2|2|0.1538461538461538|2|2|2|17|0|0.800268518045783|0.4183308287040678|2.26728196645594|-0.7499244565658235|1|0|False|1|1
56250|1-[4-amino-5-(2-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|COc1ccccc1-c1[nH]c(C)c(C(C)=O)c1N|18|244.29399999999995|2.78352|68.11|3|2|0.2142857142857142|3|2|2|18|0|0.8156161814384351|0.560943149538053|2.2193454102933288|-0.3604184049583721|1|0|False|1|1
56251|1-(2,4-dimethyl-5-phenyl-1H-pyrrol-3-yl)ethanone|CC(=O)c1c(C)[nH]c(-c2ccccc2)c1C|16|213.28|3.5011400000000013|32.86|1|1|0.2142857142857142|2|2|2|16|0|0.7607554074506034|0.2878217037766417|1.9353533704532264|-0.5904946689311436|1|0|False|1|1
56252|[4-acetyl-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-1H-pyrrol-3-yl]azanium;chloride|COc1cc(-c2[nH]c(C)c(C(C)=O)c2[NH3+])ccc1O|19|261.301|1.7803199999999997|89.96000000000001|3|3|0.2142857142857142|3|2|2|19|0|0.7355039246869934|0.5085979042738739|2.9211991697688617|0.1419626962366315|1|0|False|1|1
56253|1-[4-amino-5-(4-hydroxy-3-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|COc1cc(-c2[nH]c(C)c(C(C)=O)c2N)ccc1O|19|260.29299999999995|2.48912|88.34|4|3|0.2142857142857142|3|2|2|19|0|0.7396237124994686|0.597352889496618|2.361678807777912|0.1586709702690157|1|0|False|1|1
56254|[4-acetyl-2-(3-bromophenyl)-5-methyl-1H-pyrrol-3-yl]azanium;chloride|CC(=O)c1c(C)[nH]c(-c2cccc(Br)c2)c1[NH3+]|17|294.172|2.82862|60.5|1|2|0.1538461538461538|2|2|2|17|0|0.8220162595723471|0.3667856765641391|2.964399692208449|-0.7211116750012527|1|0|False|1|1
56255|1-[4-amino-5-(3-bromophenyl)-2-methyl-1H-pyrrol-3-yl]ethanone|CC(=O)c1c(C)[nH]c(-c2cccc(Br)c2)c1N|17|293.16400000000004|3.537420000000001|58.88|2|2|0.1538461538461538|2|2|2|17|0|0.8319869335722375|0.4389675944452217|2.344061899566308|-0.702437721670941|1|0|False|1|1
56259|1-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]methylideneamino]imidazolidine-2,4-dione|O=C1CN(N=Cc2ncc(-c3ccc(Br)cc3)o2)C(=O)N1|21|349.14400000000006|1.9898|87.80000000000001|5|1|0.0769230769230769|3|3|2|21|0|0.6781162421088059|0.7353026786025649|2.8707228512014|-0.7109709426668712|1|0|False|1|1
56260|N-[(3S)-2,6-dioxopiperidin-3-yl]-2-phenylacetamide|O=C1CCC(NC(=O)Cc2ccccc2)C(=O)N1|18|246.266|0.1504999999999997|75.27|3|2|0.3076923076923077|3|2|1|18|2|0.7454156510702293|0.3814614765592971|2.3713936100334454|-0.4935980841343889|1|0|False|1|1
56265|[2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-methylazanium;chloride|C[NH2+]CC(O)c1cc(OC)c(OC)c(OC)c1|17|242.295|-0.0609999999999992|64.53000000000002|4|2|0.5|6|1|1|17|2|0.7332355444562806|0.4724850916924648|3.4190164755023904|0.4110814550792001|1|0|False|1|1
56266|2-(methylamino)-1-(3,4,5-trimethoxyphenyl)ethanol|CNCC(O)c1cc(OC)c(OC)c(OC)c1|17|241.28699999999995|0.9652|59.95|5|2|0.5|6|1|1|17|2|0.776698134064721|0.4950518227421853|2.481108114298376|0.7018226420264942|1|0|False|1|1
56270|N-[4-[bis(ethenyl)sulfamoyl]phenyl]acetamide|C=CN(C=C)S(=O)(=O)c1ccc(NC(C)=O)cc1|18|266.322|1.9227|66.48|3|1|0.0833333333333333|5|1|1|18|0|0.8850557104454551|0.427938079577711|2.707736579838068|-1.251406769686378|1|0|False|1|1
56271|5-(4-bromophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccc(Br)cc2)C(=O)NC(=O)NC1=O|18|311.13500000000005|1.4628999999999996|75.27000000000001|3|2|0.25|2|2|1|18|0|0.812120971775292|0.3895817163968182|2.530324374186577|-0.08720036140215|1|0|False|1|1
56272|N-[4-[(4-amino-3-chlorophenyl)methyl]-2-chlorophenyl]acetamide|CC(=O)Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl|20|309.196|4.124800000000002|55.120000000000005|2|2|0.1333333333333333|3|2|2|20|0|0.8378039146227931|0.4766326706448577|1.9654889422445847|-1.007205018899425|1|0|False|1|1
56273|4-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzoic acid|CC(C=CC1=C(C)CCCC1(C)C)=CC=Cc1ccc(C(=O)O)cc1|25|336.4750000000001|6.427100000000007|37.3|1|1|0.3478260869565217|5|2|1|25|0|0.6292549460972676|0.278767624949254|2.694525483668281|1.517708396443524|0|0|False|1|1
56276|N-[(4-nitrophenyl)methylideneamino]acridin-9-amine|O=[N+]([O-])c1ccc(C=NNc2c3ccccc3nc3ccccc23)cc1|26|342.35800000000006|4.742200000000003|80.42|5|1|0.0|4|4|4|26|0|0.2512621709615227|0.7689484898384187|2.1148997323786407|-1.2302951005899538|1|0|True|1|1
56277|3,5-diiodo-4-prop-2-enoxybenzoic acid|C=CCOc1c(I)cc(C(=O)O)cc1I|15|429.979|3.158800000000001|46.53|2|1|0.1|4|1|1|15|0|0.5903870990785818|0.3711266757741769|2.550052349573148|-0.1362913268716666|1|0|False|1|1
56278|2-oxo-2-(2-oxochromen-3-yl)acetaldehyde|O=CC(=O)c1cc2ccccc2oc1=O|15|202.165|1.1746|64.35|4|0|0.0|2|2|2|15|0|0.3171662925502873|0.46306042930808|2.17866059133139|-0.0720197452759933|1|0|False|1|1
56279|N-ethoxy-N-ethyl-2-phenoxyacetamide|CCON(CC)C(=O)COc1ccccc1|16|223.272|1.8654000000000004|38.77|3|0|0.4166666666666667|6|1|1|16|0|0.6909242594514564|0.3060388793134652|2.218006936886793|-0.9802313776622372|1|0|False|1|1
56283|2-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-dioxolane-2-carboxamide|CC1(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)OCCO1|19|269.213|0.4008999999999996|116.2|7|1|0.4|4|2|1|19|0|0.4801217687305971|0.3850655547111343|3.128012659054272|-1.4400791146102|1|0|False|1|1
56287|5-(4-iodophenyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(c2ccc(I)cc2)C(=O)NC(=O)NC1=O|19|370.1460000000001|1.4710999999999996|75.27000000000001|3|2|0.1538461538461538|3|2|1|19|0|0.4808840912256935|0.4457951188614684|2.914885334057061|-0.2206585222456788|1|0|False|1|1
56288|5-(4-chlorophenyl)-3-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione|CC1(c2ccc(Cl)cc2)NC(=O)N(CCO)C1=O|18|268.7|1.0992999999999995|69.64000000000001|3|2|0.3333333333333333|3|2|1|18|2|0.8067956793655306|0.3976827995249908|2.5407900824685736|-1.2620160918701833|1|0|False|1|1
56291|N-(1-thiophen-2-ylpropylideneamino)pyridine-3-carboxamide|CCC(=NNC(=O)c1cccnc1)c1cccs1|18|259.334|2.6872000000000007|54.35|4|1|0.1538461538461538|4|2|2|18|0|0.677653537622977|0.6624195144084362|2.3104109881220936|-2.1963333827114893|1|0|False|1|1
56293|(2R)-2-acetamido-3-[(1-hydroxy-3-methoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid|COc1cc2c(c(O)c1CSCC(NC(C)=O)C(=O)O)C(=O)C(C)=CC2=O|27|393.41700000000014|1.5486|130.0|7|3|0.3333333333333333|7|2|1|27|2|0.6360739324035616|0.4066678454008663|3.242946340449688|1.0135208032585403|1|0|True|1|1
56294|(2R)-2-acetamido-3-[[1-hydroxy-7-(hydroxymethyl)-3-methoxy-5,8-dioxonaphthalen-2-yl]methylsulfanyl]propanoic acid|COc1cc2c(c(O)c1CSCC(NC(C)=O)C(=O)O)C(=O)C(CO)=CC2=O|28|409.41600000000017|0.5209999999999997|150.23|8|4|0.3333333333333333|8|2|1|28|2|0.4816468831408617|0.2501015601578653|3.407891538658945|1.244197489881664|1|0|True|1|1
56295|(2R)-2-acetamido-3-[[1-hydroxy-7-(hydroxymethyl)-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl]methylsulfanyl]propanoic acid|COC1=C(CO)C(=O)c2c(cc(OC)c(CSCC(NC(C)=O)C(=O)O)c2O)C1=O|30|439.4420000000002|0.4950999999999997|159.46|9|4|0.3684210526315789|9|2|1|30|2|0.4264390596205475|0.1933016645013993|3.461047680580627|1.1532220752408866|1|0|True|1|1
56296|(2R)-2-acetamido-3-[(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid|COC1=CC(=O)c2c(cc(OC)c(CSCC(NC(C)=O)C(=O)O)c2O)C1=O|28|409.4160000000001|1.1326|139.23|8|3|0.3333333333333333|8|2|1|28|2|0.5763441476409685|0.3366312214897133|3.2729653848127915|1.1146606397655925|1|0|True|1|1
56297|(2R)-2-acetamido-3-[(1-hydroxy-3,6-dimethoxy-7-methyl-5,8-dioxonaphthalen-2-yl)methylsulfanyl]propanoic acid|COC1=C(C)C(=O)c2c(cc(OC)c(CSCC(NC(C)=O)C(=O)O)c2O)C1=O|29|423.44300000000015|1.5227|139.23|8|3|0.3684210526315789|8|2|1|29|2|0.567665280617384|0.3420868893145217|3.304988172260765|1.095579518803124|1|0|True|1|1
56298|N-(2-phenylpropan-2-yl)-2-(propylamino)acetamide|CCCNCC(=O)NC(C)(C)c1ccccc1|17|234.343|2.0375|41.13|2|2|0.5|6|1|1|17|0|0.7395339894961253|0.3107220394095137|2.0151287749665787|-1.2254320031303412|1|0|False|1|1
56299|benzyl-(2-carboxyethyl)-(2-chloroethyl)azanium;chloride|O=C(O)CC[NH+](CCCl)Cc1ccccc1|16|242.72600000000003|0.7850000000000001|41.74|1|2|0.4166666666666667|7|1|1|16|2|0.6944513369882459|0.2555325274964566|3.940377700113844|0.0167994035798812|1|0|False|1|1
56300|3-[benzyl(2-chloroethyl)amino]propanoic acid|O=C(O)CCN(CCCl)Cc1ccccc1|16|241.71800000000005|2.2021|40.54|2|1|0.4166666666666667|7|1|1|16|0|0.7444384585226783|0.3079221329199485|1.8930623215021785|-0.8831957766519315|1|0|False|1|1
56302|N-(1-pyridin-3-ylethylideneamino)pyridine-3-carboxamide|CC(=NNC(=O)c1cccnc1)c1cccnc1|18|240.266|1.6306|67.24000000000001|4|1|0.0769230769230769|3|2|2|18|0|0.6545975397755613|0.6293537909827831|2.0517648342759376|-1.573886113748878|1|0|False|1|1
56305|5-acetamido-2-hydroxy-3-methylbenzamide|CC(=O)Nc1cc(C)c(O)c(C(N)=O)c1|15|208.217|0.7579199999999999|92.42|3|3|0.2|2|1|1|15|0|0.6261750483685665|0.3076704331221832|1.9735615211707795|-1.0834676547531532|1|0|False|1|1
56306|5-(4-bromophenyl)-5-ethyl-3-(2-hydroxyethyl)imidazolidine-2,4-dione|CCC1(c2ccc(Br)cc2)NC(=O)N(CCO)C1=O|19|327.1780000000001|1.5984999999999998|69.64000000000001|3|2|0.3846153846153846|4|2|1|19|2|0.8255371435993777|0.450402729645377|2.764230120952753|-1.1887810047432787|1|0|False|1|1
56307|5-(4-chlorophenyl)-5-ethyl-3-(2-hydroxyethyl)imidazolidine-2,4-dione|CCC1(c2ccc(Cl)cc2)NC(=O)N(CCO)C1=O|19|282.72700000000003|1.4893999999999998|69.64000000000001|3|2|0.3846153846153846|4|2|1|19|2|0.8222263301054187|0.4290956336013991|2.6928079316036406|-1.331564966627016|1|0|False|1|1
56313|5-(4-bromophenyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(c2ccc(Br)cc2)C(=O)NC(=O)NC1=O|19|323.146|1.6290000000000002|75.27000000000001|3|2|0.1538461538461538|3|2|1|19|0|0.655697830065003|0.4273882709094131|2.77266136956002|0.040710670900321|1|0|False|1|1
56314|5-(2-chlorophenyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(c2ccccc2Cl)C(=O)NC(=O)NC1=O|19|278.695|1.5199|75.27000000000001|3|2|0.1538461538461538|3|2|1|19|0|0.6501165499239153|0.407065489899135|2.777262552991973|-0.0682794662307368|1|0|False|1|1
56315|5-(4-chlorophenyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(c2ccc(Cl)cc2)C(=O)NC(=O)NC1=O|19|278.69500000000005|1.5198999999999996|75.27000000000001|3|2|0.1538461538461538|3|2|1|19|0|0.6501165499239152|0.407065489899135|2.701239180210907|-0.1020732909834158|1|0|False|1|1
56316|2-(8-methoxy-2-oxochromen-3-yl)-2-oxoacetaldehyde|COc1cccc2cc(C(=O)C=O)c(=O)oc12|17|232.191|1.1832|73.58000000000001|5|0|0.0833333333333333|3|2|2|17|0|0.3436322901064308|0.5411204999136089|2.299961835523044|0.0312456037796235|1|0|False|1|1
56319|2-(N-acetylanilino)-N,N-dimethylpropanamide|CC(=O)N(c1ccccc1)C(C)C(=O)N(C)C|17|234.299|1.5162|40.620000000000005|2|0|0.3846153846153846|3|1|1|17|2|0.7951887846497062|0.2331892869333941|2.6248311912214533|-0.9822883135561352|1|0|False|1|1
56320|2-(N-acetyl-2-methylanilino)-N,N-dimethylacetamide|CC(=O)N(CC(=O)N(C)C)c1ccccc1C|17|234.299|1.43612|40.620000000000005|2|0|0.3846153846153846|3|1|1|17|0|0.7936128757787507|0.2328252678045288|2.119721966455941|-1.521268807721459|1|0|False|1|1
56321|2-(N-acetyl-4-methylanilino)-N,N-dimethylacetamide|CC(=O)N(CC(=O)N(C)C)c1ccc(C)cc1|17|234.299|1.43612|40.620000000000005|2|0|0.3846153846153846|3|1|1|17|0|0.7936128757787507|0.2328252678045288|2.027134274148249|-1.5312711765470466|1|0|False|1|1
56322|2-(N-acetyl-2-methoxyanilino)-N,N-dimethylacetamide|COc1ccccc1N(CC(=O)N(C)C)C(C)=O|18|250.298|1.1363|49.85|3|0|0.3846153846153846|4|1|1|18|0|0.80474653049476|0.3205090084557859|2.1130731182996065|-1.2965102830699715|1|0|False|1|1
56323|2-(N-acetyl-4-methoxyanilino)-N,N-dimethylacetamide|COc1ccc(N(CC(=O)N(C)C)C(C)=O)cc1|18|250.298|1.1363|49.85|3|0|0.3846153846153846|4|1|1|18|0|0.8047465304947601|0.3205090084557859|2.0022952336842224|-1.306925818096489|1|0|False|1|1
56326|2-[methyl(prop-2-ynyl)amino]-1-phenylpropan-1-ol|C#CCN(C)C(C)C(O)c1ccccc1|15|203.285|1.6735|23.47|2|1|0.3846153846153846|4|1|1|15|4|0.7524642047681113|0.2495763049313334|3.0596751187722298|-0.2715712652295599|1|0|False|1|1
56327|2-[(2-ethyl-1-benzofuran-3-yl)methylamino]ethanol|CCc1oc2ccccc2c1CNCCO|16|219.284|2.0771|45.400000000000006|3|2|0.3846153846153846|5|2|2|16|0|0.7566919391610475|0.5389614218137351|2.227870883375088|-0.1643907538016687|1|0|False|1|1
56328|[(2S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol|Nc1ncnc2c1ncn2C1OC(CO)CC1F|18|253.237|0.0263999999999995|99.08|7|2|0.5|2|3|2|18|6|0.7827624126299464|0.4892010202157753|3.751885821224297|0.6958542070339223|1|0|False|1|1
56329|(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate|CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O|30|417.5060000000003|1.5955|99.18|6|2|0.5909090909090909|8|3|1|30|6|0.619939920109502|0.5335584319358428|3.4774448804592613|-0.15364998685922|1|0|False|1|1
56330|(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O|30|417.5060000000003|1.5955|99.18|6|2|0.5909090909090909|8|3|1|30|6|0.619939920109502|0.5335584319358428|3.4774448804592613|-0.15364998685922|1|0|False|1|1
56335|benzyl-(2-chloroethyl)-(3-methoxy-3-oxopropyl)azanium;chloride|COC(=O)CC[NH+](CCCl)Cc1ccccc1|17|256.753|0.8733999999999995|30.74|2|1|0.4615384615384615|7|1|1|17|2|0.5799087785360039|0.2847411689597873|3.878003306606069|-0.0907539443922764|1|0|False|1|1
56340|N'-acridin-9-ylbutane-1,4-diamine|NCCCCNc1c2ccccc2nc2ccccc12|20|265.36|3.538800000000002|50.94|3|2|0.2352941176470588|5|3|3|20|0|0.5477711870803118|0.6492615417122892|1.882891023553107|-0.35642228499822|1|0|True|1|1
56341|7-methyl-10,11-dihydrobenzo[c]acridine|Cc1c2c(nc3c1ccc1ccccc13)CCC=C2|19|245.325|4.655820000000003|12.89|1|0|0.1666666666666666|0|4|3|19|0|0.5249955350261667|0.1995963092489654|2.623595921546496|0.3810874868803053|1|0|False|1|1
56342|7-methyl-8,9-dihydrobenzo[c]acridine|Cc1c2c(nc3c1ccc1ccccc13)C=CCC2|19|245.325|4.655820000000002|12.89|1|0|0.1666666666666666|0|4|3|19|0|0.5249955350261668|0.1995963092489654|2.6389453720959466|0.3243688878043578|1|0|False|1|1
56343|7-methyl-3,4-dihydrobenzo[c]acridine|Cc1c2ccccc2nc2c3c(ccc12)CCC=C3|19|245.325|4.655820000000003|12.89|1|0|0.1666666666666666|0|4|3|19|0|0.5249955350261667|0.1995963092489654|2.5332003171508912|0.4306631280362895|1|0|False|1|1
56344|7-methyl-1,2-dihydrobenzo[c]acridine|Cc1c2ccccc2nc2c3c(ccc12)C=CCC3|19|245.325|4.655820000000003|12.89|1|0|0.1666666666666666|0|4|3|19|0|0.5249955350261667|0.1995963092489654|2.486929438030012|0.3861943338622369|1|0|False|1|1
56345|(3R,4R)-7-methyl-3,4-dihydrobenzo[c]acridine-3,4-diol|Cc1c2ccccc2nc2c3c(ccc12)C(O)C(O)C=C3|21|277.323|3.1175200000000016|53.35000000000001|3|2|0.1666666666666666|0|4|3|21|4|0.6207219532507501|0.5076538958370282|3.3986992038901622|0.917876588654452|1|0|False|1|1
56346|2-chloro-N-(2-chloroethyl)-N-(1-phenylethylideneamino)ethanamine|CC(=NN(CCCl)CCCl)c1ccccc1|16|259.18|3.1902000000000017|15.6|2|0|0.4166666666666667|6|1|1|16|0|0.4349352271735845|0.2137685853058595|2.7228438599637173|-0.53087518232005|1|0|False|1|1
56350|N-[(2-ethyl-2,3-dihydro-1-benzofuran-3-yl)methyl]ethanamine|CCNCC1c2ccccc2OC1CC|15|205.301|2.550700000000001|21.26|2|1|0.5384615384615384|4|2|1|15|4|0.8153082475134457|0.2478902977452963|3.122278111922018|0.891899569593807|1|0|False|1|1
56354|2-(4-ethoxybenzoyl)oxyethyl-ethylazanium;chloride|CC[NH2+]CCOC(=O)c1ccc(OCC)cc1|17|238.307|0.8254000000000001|52.14|3|1|0.4615384615384615|7|1|1|17|0|0.565123896884111|0.3907235016370122|2.788996389532864|-0.6422323157339469|1|0|False|1|1
56368|2-(3-hexoxy-2,4,6-triiodophenoxy)acetic acid|CCCCCCOc1c(I)cc(I)c(OCC(=O)O)c1I|21|629.9980000000002|4.922900000000003|55.760000000000005|3|1|0.5|9|1|1|21|0|0.3113633781493461|0.397263542260351|2.6590905839949244|-0.1462615130973095|0|0|False|1|1
56369|2-(2-nitrobenzo[e][1]benzofuran-1-yl)acetic acid|O=C(O)Cc1c([N+](=O)[O-])oc2ccc3ccccc3c12|20|271.22800000000007|3.121300000000001|93.58|4|1|0.0714285714285714|3|3|3|20|0|0.58304811793107|0.7231766491650492|2.489270465721108|-0.094972924635765|1|0|False|1|1
56370|2-nitrobenzo[e][1]benzofuran-7-carboxylic acid|O=C(O)c1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1|19|257.201|3.192400000000001|93.58|4|1|0.0|2|3|3|19|0|0.5615855863537504|0.6597496695018494|2.305579857893168|-0.3796530020802736|1|0|False|1|1
56374|2-(2-nitrobenzo[e][1]benzofuran-7-yl)acetic acid|O=C(O)Cc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1|20|271.228|3.121300000000001|93.58|4|1|0.0714285714285714|3|3|3|20|0|0.58304811793107|0.7231766491650492|2.370589147039789|-0.3410648864867649|1|0|False|1|1
56375|2-(diethylamino)-1-(1H-indol-3-yl)ethanone|CCN(CC)CC(=O)c1c[nH]c2ccccc12|17|230.31100000000004|2.6924|36.1|2|1|0.3571428571428571|5|2|2|17|0|0.8016021431010505|0.4170338370297496|2.0437213895328643|-0.9547982599815764|1|0|False|1|1
56377|N-(2-bromo-5-ethylphenyl)-2-(diethylamino)acetamide|CCc1ccc(Br)c(NC(=O)CN(CC)CC)c1|18|313.2390000000001|3.291800000000001|32.34|2|1|0.5|6|1|1|18|0|0.8738661958990548|0.3178643726375522|2.024733479367111|-1.6768108118364335|1|0|False|1|1
56378|diethyl-[2-[2-(4-iodophenoxy)acetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)COc1ccc(I)cc1|19|378.23|1.1379|39.97|3|1|0.5|8|1|1|19|0|0.5449877322359999|0.4096387004452411|3.303498290404052|-0.9592045378001576|1|0|False|1|1
56382|4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid|O=C(O)CCCOc1ccc(N(CCCl)CCCl)cc1|20|320.216|3.2142000000000017|49.77|3|1|0.5|10|1|1|20|0|0.53115219482064|0.3352684919029509|2.1973144217650624|-0.588404055881995|1|0|True|1|1
56383|N-[(2-ethyl-2,3-dihydro-1-benzofuran-3-yl)methyl]-2-methoxyethanamine|CCC1Oc2ccccc2C1CNCCOC|17|235.327|2.1772|30.49|3|1|0.5714285714285714|6|2|1|17|4|0.7665867887641467|0.3497778599930971|3.1018275656125214|0.4730245568523588|1|0|False|1|1
56385|6,7-dimethoxy-2-propyl-3,4-dihydro-1H-isoquinoline|CCCN1CCc2cc(OC)c(OC)cc2C1|17|235.327|2.4719000000000007|21.700000000000003|3|0|0.5714285714285714|4|2|1|17|0|0.799946741268661|0.2636928648441245|1.9067511972251712|-0.6148593852653295|1|0|False|1|1
56386|2-(4-ethoxybenzoyl)oxyethyl-propan-2-ylazanium;chloride|CCOc1ccc(C(=O)OCC[NH2+]C(C)C)cc1|18|252.33399999999995|1.2139|52.14|3|1|0.5|7|1|1|18|0|0.5860681061980011|0.400036423226039|2.7580883490688386|-0.5993854938937555|1|0|False|1|1
56388|N-methoxy-2-(2-methoxy-4-propylphenoxy)-N-methylacetamide|CCCc1ccc(OCC(=O)N(C)OC)c(OC)c1|19|267.32499999999993|2.0463|48.0|4|0|0.5|7|1|1|19|0|0.7093587163775263|0.3939817087738944|2.0572252748854645|-0.8302473744764471|1|0|False|1|1
56389|N-[4-(2-butoxyethyl)-3-methyl-1,2-oxazol-5-yl]-2-(dimethylamino)acetamide|CCCCOCCc1c(C)noc1NC(=O)CN(C)C|20|283.372|1.84232|67.60000000000001|5|1|0.7142857142857143|9|1|1|20|0|0.7004301515586294|0.454209054874889|2.5859074037830467|-1.62480942037228|1|0|False|1|1
56390|2-(diethylamino)-N-[4-(2-ethoxyethyl)-3-methyl-1,2-oxazol-5-yl]acetamide|CCOCCc1c(C)noc1NC(=O)CN(CC)CC|20|283.372|1.84232|67.60000000000001|5|1|0.7142857142857143|9|1|1|20|0|0.7004301515586294|0.454209054874889|2.6083230681187093|-1.9231860041457305|1|0|False|1|1
56391|2-(2-hydroxy-2-phenylethoxy)ethyl-methyl-propan-2-ylazanium;chloride|CC(C)[NH+](C)CCOCC(O)c1ccccc1|17|238.35100000000003|0.6597000000000006|33.900000000000006|2|2|0.5714285714285714|7|1|1|17|4|0.6843435370229155|0.2884005397317118|3.927161805233085|0.0162356194833311|1|0|False|1|1
56392|2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethanol|CC(C)N(C)CCOCC(O)c1ccccc1|17|237.343|2.0768000000000004|32.7|3|1|0.5714285714285714|7|1|1|17|2|0.7369635812536043|0.3552752593545972|2.537974562743548|-0.7923156910561393|1|0|False|1|1
56397|4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobut-2-enoic acid|Cc1nnc(NC(=O)C=CC(=O)O)s1|14|213.218|0.4258199999999997|92.18|5|2|0.1428571428571428|3|1|1|14|0|0.7099451767991769|0.4407628998471034|2.34839880431562|-1.705255816457807|1|0|False|1|1
56398|1,3,4,8-tetrachlorodibenzofuran|Clc1ccc2oc3c(Cl)c(Cl)cc(Cl)c3c2c1|17|305.975|6.1996|13.14|1|0|0.0|0|3|3|17|0|0.4506274816298464|0.2127752293767551|2.4191418682562684|-0.2804009767406411|0|0|False|1|1
56399|1,3,4,6,7,9-hexachlorodibenzofuran|Clc1cc(Cl)c2c(oc3c(Cl)c(Cl)cc(Cl)c32)c1Cl|19|374.865|7.5064|13.14|1|0|0.0|0|3|3|19|0|0.3709521676121663|0.2234093007685477|2.892292903459575|0.0371238151388368|0|0|False|1|1
56405|N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(dimethylamino)acetamide|CC(Cc1ccc2c(c1)OCO2)NC(=O)CN(C)C|19|264.32499999999993|1.0240999999999998|50.8|4|1|0.5|5|2|1|19|2|0.8625686433594107|0.462891872519528|2.5541624643713057|-0.8359252909167735|1|0|False|1|1
56408|N-[1-(5-methylthiophen-2-yl)propylideneamino]pyridine-3-carboxamide|CCC(=NNC(=O)c1cccnc1)c1ccc(C)s1|19|273.361|2.995620000000001|54.35|4|1|0.2142857142857142|4|2|2|19|0|0.6874437200348419|0.6744052545178262|2.394120738396314|-2.0611422679298848|1|0|False|1|1
56414|2-(dimethylamino)-N-[2-(dimethylamino)-2-oxoethyl]-N-phenylacetamide|CN(C)CC(=O)N(CC(=O)N(C)C)c1ccccc1|19|263.341|0.6694|43.86000000000001|3|0|0.4285714285714285|5|1|1|19|0|0.7840312886655536|0.319107354152935|2.1333584457869605|-1.3870153245053576|1|0|False|1|1
56415|N-(3-chloro-9H-fluoren-2-yl)acetamide|CC(=O)Nc1cc2c(cc1Cl)-c1ccccc1C2|18|257.72|3.869600000000002|29.1|1|1|0.1333333333333333|1|3|2|18|0|0.7044872667569393|0.2730523183893464|2.006709543638973|-0.9049919242798108|1|0|False|1|1
56416|4-amino-N-[4-(2-methoxyethyl)-3-methyl-1,2-oxazol-5-yl]benzamide|COCCc1c(C)noc1NC(=O)c1ccc(N)cc1|20|275.308|2.0064200000000003|90.38|5|2|0.2857142857142857|5|2|2|20|0|0.8144506672501953|0.7440463723833045|2.3352048063804496|-1.3213182120305251|1|0|False|1|1
56418|5-(dimethylamino)-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione|CCOc1ccc(N2C(=O)NC(=O)C(N(C)C)C2=O)cc1|21|291.307|0.5982999999999996|78.95|5|1|0.3571428571428571|4|2|1|21|2|0.8217728722139429|0.5069723720334954|2.8509086346713666|-1.0313815868737808|1|0|False|1|1
56423|2-anilino-N,N-diethylbutanamide|CCC(Nc1ccccc1)C(=O)N(CC)CC|17|234.343|2.7455000000000016|32.34|2|1|0.5|6|1|1|17|2|0.8205245229315757|0.2911204030473135|2.390875381074153|-1.1868075714806885|1|0|False|1|1
56424|2-(4-butoxyanilino)-N,N-dimethylacetamide|CCCCOc1ccc(NCC(=O)N(C)C)cc1|18|250.342|2.3656000000000006|41.57|3|1|0.5|7|1|1|18|0|0.7553350861452982|0.384414984877147|1.787988041376531|-1.4824664596756554|1|0|True|1|1
56427|2-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-2H-naphthalen-1-one|CC1CC(CN(C)C)C(=O)c2ccccc21|16|217.312|2.5543000000000005|20.31|2|0|0.5|2|2|1|16|4|0.7584899385643503|0.182987929550545|3.2034324504147182|0.2136474969211375|1|0|False|1|1
56428|N-methoxy-2-(2-methoxy-4-prop-2-enylphenoxy)-N-methylacetamide|C=CCc1ccc(OCC(=O)N(C)OC)c(OC)c1|19|265.3089999999999|1.8223|48.0|4|0|0.3571428571428571|7|1|1|19|0|0.5571467836378307|0.3917038369893773|2.285966399145819|-0.5351050658611842|1|0|False|1|1
56431|carboxymethyl-[3-(4-ethoxyphenyl)-3-oxopropyl]-methylazanium;chloride|CCOc1ccc(C(=O)CC[NH+](C)CC(=O)O)cc1|19|266.31699999999995|0.2574000000000007|68.04|3|2|0.4285714285714285|8|1|1|19|2|0.6622225100869606|0.4083643108710689|3.4690712452131063|-0.3930411877142|1|0|False|1|1
56432|2-[[3-(4-ethoxyphenyl)-3-oxopropyl]-methylamino]acetic acid|CCOc1ccc(C(=O)CCN(C)CC(=O)O)cc1|19|265.3089999999999|1.6745|66.84|4|1|0.4285714285714285|8|1|1|19|0|0.7242198651129932|0.481330408532451|1.89188888435292|-1.0309796196458842|1|0|False|1|1
56433|2-[[2-[(3-oxo-3-phenylpropyl)amino]acetyl]amino]acetic acid|O=C(O)CNC(=O)CNCCC(=O)c1ccccc1|19|264.28099999999995|0.0498|95.5|4|3|0.3076923076923077|8|1|1|19|0|0.4552734806007198|0.4212829881290229|1.894722673568058|-0.7687993982394735|1|0|False|1|1
56434|2-[[2-[[3-(4-chlorophenyl)-3-oxopropyl]amino]acetyl]amino]acetic acid|O=C(O)CNC(=O)CNCCC(=O)c1ccc(Cl)cc1|20|298.726|0.7031999999999996|95.5|4|3|0.3076923076923077|8|1|1|20|0|0.4849822313373276|0.4437393650558321|1.960096494692136|-1.0252284081125005|1|0|False|1|1
56435|2-[[3-(4-chlorophenyl)-3-oxopropyl]-methylamino]acetic acid|CN(CCC(=O)c1ccc(Cl)cc1)CC(=O)O|17|255.701|1.9292|57.61|3|1|0.3333333333333333|6|1|1|17|0|0.7894563415526139|0.4166617592524365|1.8782321336800205|-1.1198371792585171|1|0|False|1|1
56436|6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzoxazol-2-one|COc1ccccc1N1CCN(CCc2ccc3c(c2)oc(=O)n3C)CC1|27|367.4490000000001|2.5048000000000004|50.85|6|0|0.3809523809523809|5|4|3|27|0|0.6935484919215624|0.6653724296671321|2.176604068346897|-1.2725479628291296|1|0|False|1|1
56437|1-(2,2-dichloroacetyl)-3-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one|O=C(C(Cl)Cl)N1CCN(c2ncc([N+](=O)[O-])s2)C1=O|19|325.13300000000004|1.6236000000000002|96.65|6|0|0.375|3|2|1|19|0|0.4778479045827001|0.3910300523892697|3.2638127444294938|-1.5310544968421056|1|0|False|1|1
56438|N'-(9,10-dioxoanthracen-1-yl)-N-methyloxamide|CNC(=O)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O|23|308.29300000000006|1.1464999999999996|92.34|4|2|0.0588235294117647|1|3|2|23|0|0.659525083279393|0.5824099903339278|2.0775553979738337|-0.5492411090942609|1|0|True|1|1
56439|N-butyl-N'-(9,10-dioxoanthracen-1-yl)oxamide|CCCCNC(=O)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O|26|350.3740000000001|2.3168|92.34|4|2|0.2|4|3|2|26|0|0.5578195095629972|0.7579292296005626|2.0691786991580745|-0.6958518808926074|1|0|True|1|1
56440|N-cyclohexyl-N'-(9,10-dioxoanthracen-1-yl)oxamide|O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)NC1CCCCC1|28|376.4120000000002|2.849400000000001|92.34|4|2|0.2727272727272727|2|4|2|28|0|0.6728874458315796|0.6848891829514967|2.152991775431893|-0.6573797768566253|1|0|True|1|1
56441|N-benzyl-N'-(9,10-dioxoanthracen-1-yl)oxamide|O=C(NCc1ccccc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O|29|384.3910000000001|2.7169000000000008|92.34|4|2|0.0434782608695652|3|4|3|29|0|0.5314162319536653|0.8173751028222969|2.0061653849132544|-0.7844306081290002|1|0|True|1|1
56442|N'-(9,10-dioxoanthracen-2-yl)-N-methyloxamide|CNC(=O)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O|23|308.29300000000006|1.1464999999999996|92.34|4|2|0.0588235294117647|1|3|2|23|0|0.659525083279393|0.5824099903339278|2.028005638358449|-0.7101926846916523|1|0|True|1|1
56443|N-(9,10-dioxoanthracen-2-yl)-N'-propan-2-yloxamide|CC(C)NC(=O)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O|25|336.34700000000004|1.9251|92.34|4|2|0.1578947368421052|2|3|2|25|0|0.6994726441873083|0.6530790136637342|2.0488070890194514|-0.889033617437572|1|0|True|1|1
56444|N-benzyl-N'-(9,10-dioxoanthracen-2-yl)oxamide|O=C(NCc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O|29|384.3910000000001|2.7169000000000008|92.34|4|2|0.0434782608695652|3|4|3|29|0|0.5314162319536653|0.8173751028222969|1.967958341354404|-0.9120818577407244|1|0|True|1|1
56445|N'-(9,10-dioxoanthracen-2-yl)-N-(2-hydroxyethyl)oxamide|O=C(NCCO)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O|25|338.3190000000001|0.5089999999999997|112.57|5|3|0.1111111111111111|3|3|2|25|0|0.602412366401766|0.6190895006691256|2.076415631781037|-0.71881688001708|1|0|True|1|1
56446|N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(2-phenyl-1H-indol-3-yl)methanimine|C(=Nc1ccccc1-c1nc2ccccc2[nH]1)c1c(-c2ccccc2)[nH]c2ccccc12|32|412.4960000000001|7.1288000000000045|56.83|2|2|0.0|4|6|6|32|0|0.2973495213161754|0.3503322568609667|2.460671838549782|-0.6714413296578469|0|1|False|1|1
56447|N-[2-(1H-benzimidazol-2-yl)phenyl]-1-[2-(4-methylphenyl)-1H-indol-3-yl]methanimine|Cc1ccc(-c2[nH]c3ccccc3c2C=Nc2ccccc2-c2nc3ccccc3[nH]2)cc1|33|426.52300000000014|7.437220000000005|56.83|2|2|0.0344827586206896|4|6|6|33|0|0.2828248853150066|0.3512026919654363|2.505773698459345|-0.7479087456117546|0|1|False|1|1
56448|N-[2-(1H-benzimidazol-2-yl)phenyl]-1-[2-(4-methoxyphenyl)-1H-indol-3-yl]methanimine|COc1ccc(-c2[nH]c3ccccc3c2C=Nc2ccccc2-c2nc3ccccc3[nH]2)cc1|34|442.52200000000016|7.137400000000006|66.06|3|2|0.0344827586206896|5|6|6|34|0|0.2787550336865692|0.4581406005216246|2.512461823573055|-0.6521777449889676|0|1|False|1|1
56449|N-[2-(1H-benzimidazol-2-yl)phenyl]-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine|Clc1ccc(-c2[nH]c3ccccc3c2C=Nc2ccccc2-c2nc3ccccc3[nH]2)cc1|33|446.94100000000014|7.782200000000005|56.83|2|2|0.0|4|6|6|33|0|0.2666718335011147|0.3517872572622418|2.515741516355732|-0.8327418115221547|0|1|False|1|1
56450|N-[3-(1H-benzimidazol-2-yl)phenyl]-1-(2-phenyl-1H-indol-3-yl)methanimine|C(=Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1c(-c2ccccc2)[nH]c2ccccc12|32|412.4960000000001|7.1288000000000045|56.83|2|2|0.0|4|6|6|32|0|0.2973495213161754|0.3503322568609667|2.446517030857475|-0.8238035498835031|0|1|False|1|1
56451|N-[3-(1H-benzimidazol-2-yl)phenyl]-1-[2-(4-methylphenyl)-1H-indol-3-yl]methanimine|Cc1ccc(-c2[nH]c3ccccc3c2C=Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1|33|426.52300000000014|7.437220000000005|56.83|2|2|0.0344827586206896|4|6|6|33|0|0.2828248853150066|0.3512026919654363|2.49190776439341|-0.9144459363158453|0|1|False|1|1
56452|N-[3-(1H-benzimidazol-2-yl)phenyl]-1-[2-(4-methoxyphenyl)-1H-indol-3-yl]methanimine|COc1ccc(-c2[nH]c3ccccc3c2C=Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1|34|442.52200000000016|7.137400000000006|66.06|3|2|0.0344827586206896|5|6|6|34|0|0.2787550336865692|0.4581406005216246|2.4990077489348224|-0.813816783025291|0|1|False|1|1
56453|N-[3-(1H-benzimidazol-2-yl)phenyl]-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine|Clc1ccc(-c2[nH]c3ccccc3c2C=Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1|33|446.94100000000014|7.782200000000005|56.83|2|2|0.0|4|6|6|33|0|0.2666718335011147|0.3517872572622418|2.5018755822897987|-0.9992790022262455|0|1|False|1|1
56454|N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(2-phenyl-1H-indol-3-yl)methanimine|C(=Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1c(-c2ccccc2)[nH]c2ccccc12|32|412.4960000000001|7.1288000000000045|56.83|2|2|0.0|4|6|6|32|0|0.2973495213161754|0.3503322568609667|2.400518953934398|-0.8158456315180969|0|1|False|1|1
56455|N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[2-(4-methylphenyl)-1H-indol-3-yl]methanimine|Cc1ccc(-c2[nH]c3ccccc3c2C=Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1|33|426.52300000000014|7.437220000000005|56.83|2|2|0.0344827586206896|4|6|6|33|0|0.2828248853150066|0.3512026919654363|2.4468484237340693|-0.8812557495239667|0|1|False|1|1
56456|N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[2-(4-methoxyphenyl)-1H-indol-3-yl]methanimine|COc1ccc(-c2[nH]c3ccccc3c2C=Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1|34|442.52200000000016|7.137400000000006|66.06|3|2|0.0344827586206896|5|6|6|34|0|0.2787550336865692|0.4581406005216246|2.4552868045326903|-0.7816027781978795|0|1|False|1|1
56457|N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine|Clc1ccc(-c2[nH]c3ccccc3c2C=Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1|33|446.94100000000014|7.782200000000005|56.83|2|2|0.0|4|6|6|33|0|0.2666718335011147|0.3517872572622418|2.4568162416304595|-0.9660888154343668|0|1|False|1|1
56458|N-[(5-methylfuran-2-yl)methylideneamino]pyridine-4-carboxamide|Cc1ccc(C=NNC(=O)c2ccncc2)o1|17|229.23900000000003|1.7469199999999998|67.49000000000001|4|1|0.0833333333333333|3|2|2|17|0|0.6435819425730079|0.6236125100353491|2.140199705859395|-2.115761533123812|1|0|False|1|1
56459|5-phenyl-1,3-bis(prop-2-enyl)imidazolidine-2,4-dione|C=CCN1C(=O)C(c2ccccc2)N(CC=C)C1=O|19|256.305|2.3639|40.620000000000005|2|0|0.2|5|2|1|19|2|0.599131283121593|0.2614555308121651|2.9464344527602773|-0.8171916296526631|1|0|False|1|1
56460|cyclopropyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]azanium;bromide|Cn1c(=O)oc2cc(CC[NH2+]C3CC3)ccc21|17|233.291|0.3998000000000002|51.75|3|1|0.4615384615384615|4|3|2|17|0|0.8307471395932691|0.5260643457129985|3.516317543379018|-0.5984579920461056|1|0|False|1|1
56461|6-[2-(cyclopropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one|Cn1c(=O)oc2cc(CCNC3CC3)ccc21|17|232.283|1.4259999999999995|47.17|4|1|0.4615384615384615|4|3|2|17|0|0.867008176804124|0.6101525037174033|2.251904081840556|-0.9410960310828882|1|0|False|1|1
56462|6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one|O=c1[nH]c2ccc(CCN3CCN(c4ncccn4)CC3)cc2o1|24|325.3720000000001|1.2757999999999996|78.26|6|1|0.3529411764705882|4|4|3|24|0|0.7783307411610512|0.7744140596439621|2.368030637142782|-1.3884886748692082|1|0|False|1|1
56463|(4-methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanone|COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1|28|378.4720000000001|3.5215200000000024|43.7|5|0|0.3478260869565217|6|4|3|28|0|0.6158123095928383|0.7023745973808784|2.1168930147481344|-1.0658088873746392|1|0|False|1|1
56464|4-(5-hydroxyhex-1-en-3-yl)-4H-isoquinoline-1,3-dione|C=CC(CC(C)O)C1C(=O)NC(=O)c2ccccc21|19|259.305|1.6133|66.4|3|2|0.3333333333333333|4|2|1|19|6|0.6374696398581337|0.4175306804731289|3.8254328960141217|0.753189718129258|1|0|False|1|1
56465|2-(N-acetyl-4-prop-2-enoxyanilino)-N,N-dimethylacetamide|C=CCOc1ccc(N(CC(=O)N(C)C)C(C)=O)cc1|20|276.336|1.6925|49.85|3|0|0.3333333333333333|6|1|1|20|0|0.7429582053528301|0.344508875861213|2.2641311800068227|-1.2498401644128398|1|0|False|1|1
56467|5-methyl-N'-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carbohydrazide|Cc1cc(C(=O)NNCc2ccc(C(C)C)cc2)no1|20|273.336|2.5410200000000005|67.16|4|2|0.3333333333333333|5|2|2|20|0|0.8215053389351085|0.7234649890080512|2.1890017844024268|-1.739741879117075|1|0|False|1|1
56473|2-(N-acetyl-4-propan-2-yloxyanilino)-N,N-dimethylacetamide|CC(=O)N(CC(=O)N(C)C)c1ccc(OC(C)C)cc1|20|278.352|1.9149|49.85000000000001|3|0|0.4666666666666667|5|1|1|20|0|0.8264616077933064|0.343677528862659|2.1505857518500733|-1.4743954445187648|1|0|False|1|1
56474|2-(N-acetyl-2-propoxyanilino)-N,N-dimethylacetamide|CCCOc1ccccc1N(CC(=O)N(C)C)C(C)=O|20|278.352|1.9165|49.85|3|0|0.4666666666666667|6|1|1|20|0|0.7984811700831601|0.3465917634425504|2.207651692827336|-1.3161034148516746|1|0|False|1|1
56475|2-(N-acetyl-4-propoxyanilino)-N,N-dimethylacetamide|CCCOc1ccc(N(CC(=O)N(C)C)C(C)=O)cc1|20|278.3519999999999|1.9165|49.85|3|0|0.4666666666666667|6|1|1|20|0|0.7984811700831601|0.3465917634425504|2.0828465646222067|-1.43064576473509|1|0|False|1|1
56476|N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3-methoxypropan-1-amine|CCc1oc2ccccc2c1CNCCCOC|18|247.3379999999999|3.121300000000001|34.400000000000006|3|1|0.4666666666666667|7|2|2|18|0|0.7633097076162769|0.5193074382375832|2.1798790354593702|-0.4954382191950168|1|0|False|1|1
56477|2-(2,3-dimethylbenzoyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1cccc(C)c1C|18|250.362|1.3849400000000005|30.74|2|1|0.5333333333333333|6|1|1|18|0|0.7734131791819007|0.2866337766669956|3.2648628357250384|-0.6319758914817833|1|0|False|1|1
56479|2-(2,5-dimethylbenzoyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1cc(C)ccc1C|18|250.362|1.38494|30.74|2|1|0.5333333333333333|6|1|1|18|0|0.7734131791819007|0.2866337766669956|3.2402958027580056|-0.6919239224545055|1|0|False|1|1
56481|butyl-[2-(4-ethoxybenzoyl)oxyethyl]azanium;chloride|CCCC[NH2+]CCOC(=O)c1ccc(OCC)cc1|19|266.361|1.6056|52.14|3|1|0.5333333333333333|9|1|1|19|0|0.5454872395802204|0.3518216578688359|2.8515976614732352|-0.535773775832742|1|0|False|1|1
56483|2-(4-ethoxybenzoyl)oxyethyl-(2-methylpropyl)azanium;chloride|CCOc1ccc(C(=O)OCC[NH2+]CC(C)C)cc1|19|266.36099999999993|1.4614999999999998|52.14|3|1|0.5333333333333333|8|1|1|19|0|0.5723213740023773|0.3946837353223061|2.8795682468626893|-0.5620400876034526|1|0|False|1|1
56485|N-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;dihydrochloride|O=C(NCN1CCN(CCOc2ccccc2)CC1)C1COc2ccccc2O1|29|397.4750000000002|1.596700000000001|63.27000000000001|6|1|0.4090909090909091|7|4|2|29|2|0.7658132148851601|0.7669951438164508|2.693575326966524|-0.8972378993997898|1|0|False|1|1
56486|N-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide|O=C(NCN1CCN(CCOc2ccccc2)CC1)C1COc2ccccc2O1|29|397.4750000000002|1.596700000000001|63.27000000000001|6|1|0.4090909090909091|7|4|2|29|2|0.7658132148851601|0.7669951438164508|2.693575326966524|-0.8972378993997898|1|0|False|1|1
56487|3-ethyl-3-pyridin-4-ylpiperidine-2,6-dione|CCC1(c2ccncc2)CCC(=O)NC1=O|16|218.256|1.166|59.06|3|1|0.4166666666666667|2|2|1|16|2|0.7578116528852394|0.3372552704138707|3.0401192385753832|-0.0655766070814937|1|0|False|1|1
56488|N-[(2-ethyl-1-benzofuran-3-yl)methyl]ethanamine|CCNCc1c(CC)oc2ccccc12|15|203.285|3.104700000000002|25.17|2|1|0.3846153846153846|4|2|2|15|0|0.8255867528560332|0.364416404624603|2.15176209912592|-0.2561237772597133|1|0|False|1|1
56490|2-(dimethylamino)-N-[4-(2-ethoxyethyl)-3-methyl-1,2-oxazol-5-yl]-3-methylbutanamide|CCOCCc1c(C)noc1NC(=O)C(C(C)C)N(C)C|21|297.39900000000006|2.08672|67.60000000000001|5|1|0.7333333333333333|8|1|1|21|2|0.7441604132003312|0.5207392563694337|3.2465499880548254|-0.9779194192677048|1|0|False|1|1
56491|6-bromo-7-methoxy-2-nitrobenzo[e][1]benzofuran|COc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1Br|19|322.1139999999999|4.265300000000002|65.51|4|0|0.0769230769230769|2|3|3|19|0|0.5220193813215722|0.5976209386311546|2.495183341202312|-0.4559825463934367|1|0|False|1|1
56492|8,9-dimethoxy-2-nitrobenzo[e][1]benzofuran|COc1ccc2ccc3oc([N+](=O)[O-])cc3c2c1OC|20|273.244|3.511400000000002|74.74000000000001|5|0|0.1428571428571428|3|3|3|20|0|0.5388480748144713|0.6408228966046201|2.4426460151716576|0.0645348429533099|1|0|False|1|1
56493|9-bromo-8-methoxy-2-nitrobenzo[e][1]benzofuran|COc1ccc2ccc3oc([N+](=O)[O-])cc3c2c1Br|19|322.1139999999999|4.265300000000002|65.51|4|0|0.0769230769230769|2|3|3|19|0|0.5220193813215722|0.5976209386311546|2.6211258666014405|-0.230576915060463|1|0|False|1|1
56515|5-(4-bromophenyl)-3-(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione|CC1(c2ccc(Br)cc2)NC(=O)N(CCO)C1=O|18|313.15100000000007|1.2084|69.64000000000001|3|2|0.3333333333333333|3|2|1|18|2|0.8242275611975396|0.4178776422257773|2.616585058920691|-1.1112996876595722|1|0|False|1|1
56518|7-chloro-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|O=C1c2cc(Cl)ccc2CCC1CN1CCCCC1|19|277.795|3.5710000000000024|20.31|2|0|0.5625|2|3|1|19|2|0.8236339511704001|0.1965578435811374|2.6214896368214973|-0.5405515464706896|1|0|False|1|1
56520|4-[(2-ethylphenyl)diazenyl]-N,N-dimethylaniline|CCc1ccccc1N=Nc1ccc(N(C)C)cc1|19|253.349|4.730400000000005|27.96|3|0|0.25|4|2|2|19|0|0.7237550409115341|0.4061921363470976|2.21605663583221|-1.1780931707713318|1|0|True|1|1
56523|N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide|CNC(=O)C=Cc1cccc(C(F)(F)F)c1|16|229.201|2.464600000000001|29.1|1|1|0.1818181818181818|2|1|1|16|0|0.7753008374601171|0.199565429208329|2.106187831341176|-0.8613841311410373|1|0|False|1|1
56524|N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide|CCNC(=O)C=Cc1cccc(C(F)(F)F)c1|17|243.22799999999995|2.854700000000001|29.1|1|1|0.25|3|1|1|17|0|0.8124587413655645|0.2196390636410695|2.036653203914133|-1.0284533497646|1|0|False|1|1
56527|N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide|CN(C)C(=O)C=Cc1cccc(C(F)(F)F)c1|17|243.22799999999995|2.806800000000001|20.31|1|0|0.25|2|1|1|17|0|0.7312768434376435|0.1572763395687378|2.1256696587636323|-1.0222422743382589|1|0|False|1|1
56529|2-[2-(4-bromophenoxy)acetyl]oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)COc1ccc(Br)cc1|17|303.176|0.5156000000000005|39.97|3|1|0.4166666666666667|6|1|1|17|0|0.7788403881226157|0.3893157860562863|3.002150378894566|-0.6564511154391176|1|0|False|1|1
56533|3-methyl-2-(2-methylprop-2-enoxy)benzamide|C=C(C)COc1c(C)cccc1C(N)=O|15|205.257|2.04882|52.32|2|1|0.25|4|1|1|15|0|0.7646601622827441|0.3062019199008836|2.1264154264962247|-0.8553551297618199|1|0|False|1|1
56534|2-(4-ethoxybenzoyl)oxyethyl-methylazanium;chloride|CCOc1ccc(C(=O)OCC[NH2+]C)cc1|16|224.28|0.4353000000000001|52.14|3|1|0.4166666666666667|6|1|1|16|0|0.5630994739487388|0.3823500710907427|2.684942321502179|-0.6823718354673186|1|0|False|1|1
56537|N,N-diethyl-2-(N-methylanilino)acetamide|CCN(CC)C(=O)CN(C)c1ccccc1|16|220.316|1.9912|23.550000000000004|2|0|0.4615384615384615|5|1|1|16|0|0.7573625628263773|0.2195349779673903|1.881447776047633|-1.740146492495675|1|0|False|1|1
56539|5-[2-[4-[bis(2-chloroethyl)amino]phenyl]ethyl]-5-methylimidazolidine-2,4-dione|CC1(CCc2ccc(N(CCCl)CCCl)cc2)NC(=O)NC1=O|23|358.269|2.5013|61.440000000000005|3|2|0.5|8|2|1|23|2|0.5545464015587864|0.4616781324021038|3.155452940047038|-0.4754652430891782|1|0|True|1|1
56558|2-(N-acetyl-2-butoxyanilino)-N,N-dimethylacetamide|CCCCOc1ccccc1N(CC(=O)N(C)C)C(C)=O|21|292.379|2.3066000000000004|49.85|3|0|0.5|7|1|1|21|0|0.72461369720463|0.3531674172648313|2.19417317508804|-1.1901837909600232|1|0|False|1|1
56559|2-(N-acetyl-4-butoxyanilino)-N,N-dimethylacetamide|CCCCOc1ccc(N(CC(=O)N(C)C)C(C)=O)cc1|21|292.379|2.3066000000000004|49.85|3|0|0.5|7|1|1|21|0|0.72461369720463|0.3531674172648313|2.0759367378410776|-1.2992717432299428|1|0|False|1|1
56563|N-(2-bromo-5-ethylphenyl)-4-(diethylamino)butanamide|CCc1ccc(Br)c(NC(=O)CCCN(CC)CC)c1|20|341.2930000000001|4.072000000000003|32.34|2|1|0.5625|8|1|1|20|0|0.7729593165041198|0.316429179579994|2.042742928258569|-1.4779765937217904|1|0|False|1|1
56564|2-[2-(azepan-1-yl)ethoxy]-1-phenylethanol|OC(COCCN1CCCCCC1)c1ccccc1|19|263.381|2.6126000000000005|32.7|3|1|0.625|6|2|1|19|2|0.8008420831699753|0.36863004022058|2.327225915542776|-0.715384120711009|1|0|False|1|1
56565|N-ethoxy-N-ethyl-2-(2-methoxy-4-propylphenoxy)acetamide|CCCc1ccc(OCC(=O)N(CC)OCC)c(OC)c1|21|295.379|2.826500000000001|48.0|4|0|0.5625|9|1|1|21|0|0.6572969511564782|0.3523280998589814|2.3549600660555114|-0.5717901703784524|1|0|False|1|1
56566|2-[2-(diethylamino)ethoxy]-3-prop-2-enylbenzaldehyde|C=CCc1cccc(C=O)c1OCCN(CC)CC|19|261.3649999999999|2.9482000000000017|29.54|3|0|0.4375|9|1|1|19|0|0.5054157512520544|0.2589324243082119|2.457529640186348|-0.4828406735241053|1|0|False|1|1
56567|N-ethoxy-N-ethyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide|C=CCc1ccc(OCC(=O)N(CC)OCC)c(OC)c1|21|293.36299999999994|2.602500000000001|48.0|4|0|0.4375|9|1|1|21|0|0.5185128072160878|0.3508040838823114|2.560038315392381|-0.3131733520858332|1|0|False|1|1
56568|3-[2-(diethylamino)ethyl]-5-methyl-5-phenylimidazolidine-2,4-dione|CCN(CC)CCN1C(=O)NC(C)(c2ccccc2)C1=O|21|289.3790000000001|1.7953999999999997|52.65|3|1|0.5|6|2|1|21|2|0.8124574345842459|0.4229673447923915|2.558377725834287|-1.4082680506481096|1|0|False|1|1
56571|5-(diethylamino)-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione|CCOc1ccc(N2C(=O)NC(=O)C(N(CC)CC)C2=O)cc1|23|319.36100000000005|1.3784999999999996|78.95|5|1|0.4375|6|2|1|23|2|0.8014515384612765|0.5490062772595218|2.962049437299786|-1.1376013754521914|1|0|False|1|1
56572|3-benzyl-7-methyloctanoic acid|CC(C)CCCC(CC(=O)O)Cc1ccccc1|18|248.366|4.146300000000004|37.3|1|1|0.5625|8|1|1|18|2|0.7501594388583469|0.2483200052173568|2.321488650757429|0.7267332646132832|1|0|False|1|1
56573|3,7-dimethyl-7-phenyloctanoic acid|CC(CCCC(C)(C)c1ccccc1)CC(=O)O|18|248.366|4.245300000000003|37.3|1|1|0.5625|7|1|1|18|2|0.7830549727921037|0.2568797808528695|2.4927100196742256|0.3234274952167222|1|0|False|1|1
56578|1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol;chloride|COc1ccc(C2[NH2+]CCc3cc(O)ccc32)cc1|19|256.325|1.6096999999999997|46.07|2|2|0.25|2|3|2|19|2|0.8572194987370025|0.3903431672370293|3.519460545912408|0.5104277459329001|1|0|False|1|1
56579|1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol|COc1ccc(C2NCCc3cc(O)ccc32)cc1|19|255.317|2.635900000000001|41.49|3|2|0.25|2|3|2|19|2|0.8664766016335564|0.4721021985031562|2.515629496961358|0.8741069730367949|1|0|False|1|1
56581|2-benzyl-1-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol|CC1c2ccc(O)cc2C(O)CN1Cc1ccccc1|20|269.344|3.002400000000001|43.7|3|2|0.2941176470588235|2|3|2|20|4|0.880510234411881|0.4874309503039438|3.03864401042838|0.4538456332426552|1|0|False|1|1
56583|2-benzyl-1-(2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-4,6-diol|Oc1ccc2c(c1)C(O)CN(Cc1ccccc1)C2c1ccccc1O|26|347.41400000000004|3.736400000000003|63.93000000000001|4|3|0.1818181818181818|3|4|3|26|4|0.6753596010538219|0.7212473556121064|3.1197401498447324|0.38286169701765|1|0|True|1|1
56585|2-benzyl-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-4,6-diol|Oc1ccc(C2c3ccc(O)cc3C(O)CN2Cc2ccccc2)cc1|26|347.41400000000004|3.7364000000000015|63.93|4|3|0.1818181818181818|3|4|3|26|4|0.6753596010538219|0.7212473556121063|3.0587967652293475|0.2150501203343423|1|0|False|1|1
56586|2-benzyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-4,6-diol|Oc1ccc2c(c1)C(O)CN(Cc1ccccc1)C2c1ccncc1|25|332.403|3.425800000000001|56.59|4|2|0.1904761904761904|3|4|3|25|4|0.7714730479780539|0.7670273947089346|3.1324509502984936|-0.0032885304289239|1|0|False|1|1
56587|1-(2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol|Oc1ccc2c(c1)C(O)CNC2c1ccccc1O|19|257.289|1.8238|72.72|4|4|0.2|1|3|2|19|4|0.6286025501879254|0.3978847907100703|3.2790117064696904|1.129674949983784|1|0|True|1|1
56589|1-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol|Oc1ccc(C2NCC(O)c3cc(O)ccc32)cc1|19|257.289|1.8238|72.72|4|4|0.2|1|3|2|19|4|0.6286025501879254|0.3978847907100703|3.24155529621328|1.114152577729837|1|0|False|1|1
56591|1-(2-hydroxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol|CN1CC(O)c2cc(O)ccc2C1c1ccccc1O|20|271.316|2.166000000000001|63.93000000000001|4|3|0.25|1|3|2|20|4|0.7435040139329601|0.5160345408621073|3.341399620607673|1.133907328780055|1|0|True|1|1
56593|1-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol|COc1ccc(C2c3ccc(O)cc3C(O)CN2C)cc1|21|285.343|2.4690000000000003|52.93|4|2|0.2941176470588235|2|3|2|21|4|0.8897714394417009|0.601231097942227|3.123471224750657|0.8123346049053857|1|0|False|1|1
56595|2-benzyl-4-chloro-1-(2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-6-ol|Oc1ccc2c(c1)C(Cl)CN(Cc1ccccc1)C2c1ccccc1O|26|365.86000000000007|4.982900000000004|43.7|3|2|0.1818181818181818|3|4|3|26|4|0.6429620180935776|0.6415303560609947|3.22615245753704|0.1760548603626115|1|0|True|1|1
56596|1-(2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol;chloride|Oc1ccc2c(c1)CC[NH2+]C2c1ccccc1O|18|242.298|1.3066999999999998|57.07000000000001|2|3|0.2|1|3|2|18|2|0.7058464636992353|0.3391729591337643|3.6935554791597935|0.6475817498154389|1|0|True|1|1
56597|1-(2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol|Oc1ccc2c(c1)CCNC2c1ccccc1O|18|241.29|2.332900000000001|52.49|3|3|0.2|1|3|2|18|2|0.717932673942572|0.4147497998757912|2.6896773726509178|1.073533008622161|1|0|True|1|1
56603|6-(2-amino-1-hydroxyethyl)-2,3-dimethoxybenzoic acid|COc1ccc(C(O)CN)c(C(=O)O)c1OC|17|241.243|0.3941000000000002|102.01000000000002|5|3|0.3636363636363636|5|1|1|17|2|0.6890151285322925|0.4360332595606682|2.776421960452222|0.6295719447362411|1|0|False|1|1
56612|5-[3-[bis(2-chloroethyl)amino]phenyl]imidazolidine-2,4-dione|O=C1NC(=O)C(c2cccc(N(CCCl)CCCl)c2)N1|20|316.188|1.8511|61.440000000000005|3|2|0.3846153846153846|6|2|1|20|2|0.6218775360053593|0.4550578231520461|3.1184095256514555|-0.6317240391967449|1|0|False|1|1
56613|5-(3-chlorophenyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|C=CCC1(c2cccc(Cl)c2)C(=O)NC(=O)NC1=O|19|278.695|1.5198999999999996|75.27000000000001|3|2|0.1538461538461538|3|2|1|19|0|0.6501165499239153|0.407065489899135|2.778109298554103|-0.2164265394391841|1|0|False|1|1
56614|2-[2-(dimethylamino)propoxy]-1-phenylethanol|CC(COCC(O)c1ccccc1)N(C)C|16|223.316|1.6867|32.7|3|1|0.5384615384615384|6|1|1|16|4|0.7962661135471575|0.3485596231384352|2.8825635692958365|-0.2920695928747044|1|0|False|1|1
56615|N-(2-methyl-5-phenylpyrrol-1-yl)pyridine-4-carboxamide|Cc1ccc(-c2ccccc2)n1NC(=O)c1ccncc1|21|277.327|3.242420000000001|46.92|3|1|0.0588235294117647|3|3|3|21|0|0.7985374727152118|0.5878857320900488|2.179015877683115|-1.3643967383677524|1|0|False|1|1
56616|2-(diethylamino)-N-[4-(2-methoxyethyl)-3-methyl-1,2-oxazol-5-yl]acetamide|CCN(CC)CC(=O)Nc1onc(C)c1CCOC|19|269.345|1.4522199999999996|67.60000000000001|5|1|0.6923076923076923|8|1|1|19|0|0.7734055442789943|0.4996492307295673|2.5826601861280665|-1.8371469283949269|1|0|False|1|1
56618|12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene|CN1Cc2cccc3c2C(Cc2ccccc2S3)C1|19|267.397|3.922900000000003|3.24|2|0|0.2941176470588235|0|4|2|19|2|0.7114298457692186|0.325058816367776|3.034593772685634|-0.0488880711922052|1|0|False|1|1
56620|2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene|c1ccc2c(c1)CC1CNCc3cccc(c31)S2|18|253.37|3.580700000000002|12.03|2|1|0.25|0|4|2|18|2|0.7699029245235347|0.257042219852837|3.088064650757428|0.0306255566642166|1|0|False|1|1
56621|N-(1H-benzimidazol-2-yl)-5-ethylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine|CCSc1nnc(N(C)c2nc3ccccc3[nH]2)s1|19|291.40500000000003|3.2943000000000016|57.7|6|1|0.25|4|3|3|19|0|0.7474423535269833|0.74363375286745|2.7152520204475934|-1.9833949115983849|1|0|False|1|1
56622|N-(1H-benzimidazol-2-yl)-N-methyl-5-propylsulfanyl-1,3,4-thiadiazol-2-amine|CCCSc1nnc(N(C)c2nc3ccccc3[nH]2)s1|20|305.432|3.684400000000002|57.7|6|1|0.3076923076923077|5|3|3|20|0|0.728614301720325|0.7750063020873174|2.712686087168626|-1.822335379281715|1|0|False|1|1
56623|N-(1H-benzimidazol-2-yl)-N-methyl-5-methylsulfonyl-1,3,4-thiadiazol-2-amine|CN(c1nc2ccccc2[nH]1)c1nnc(S(C)(=O)=O)s1|20|309.37600000000003|1.5857999999999997|91.84|7|1|0.1818181818181818|3|3|3|20|0|0.7895745527221006|0.6381228593210574|2.8632501360507767|-1.4984376900744103|1|0|False|1|1
56624|N-(1H-benzimidazol-2-yl)-N-methyl-5-propylsulfonyl-1,3,4-thiadiazol-2-amine|CCCS(=O)(=O)c1nnc(N(C)c2nc3ccccc3[nH]2)s1|22|337.43|2.366|91.84|7|1|0.3076923076923077|5|3|3|22|0|0.7682469968146731|0.7180814246864557|2.892497550735144|-1.6311024018297366|1|0|False|1|1
56625|N-(1H-benzimidazol-2-yl)-5-butylsulfonyl-N-methyl-1,3,4-thiadiazol-2-amine|CCCCS(=O)(=O)c1nnc(N(C)c2nc3ccccc3[nH]2)s1|23|351.457|2.756100000000001|91.84|7|1|0.3571428571428571|6|3|3|23|0|0.7340094997186428|0.7370137474956314|2.8646881753406976|-1.5511155702956614|1|0|False|1|1
56626|N-(1H-benzimidazol-2-yl)-5-ethylsulfonyl-N-methyl-1,3,4-thiadiazol-2-amine|CCS(=O)(=O)c1nnc(N(C)c2nc3ccccc3[nH]2)s1|21|323.403|1.9759|91.84|7|1|0.25|4|3|3|21|0|0.7890446986447748|0.687149546662428|2.883854050679888|-1.69030838384782|1|0|False|1|1
56628|7,8-dichloro-10-[3-(diethylamino)-2-hydroxypropyl]benzo[g]pteridine-2,4-dione|CCN(CC)CC(O)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21|27|412.2770000000001|1.5940999999999994|104.11|7|2|0.4117647058823529|6|3|1|27|2|0.5963859348564009|0.4849450569248049|3.246668741697089|-1.034657183338548|1|0|False|1|1
56631|N-[(2-ethyl-1-benzofuran-3-yl)methyl]-2-methoxyethanamine|CCc1oc2ccccc2c1CNCCOC|17|233.31099999999992|2.731200000000001|34.400000000000006|3|1|0.4285714285714285|6|2|2|17|0|0.7789684925456856|0.5110428240550339|2.171045545733806|-0.6086878951772179|1|0|False|1|1
56632|(2-hydroxy-4-propan-2-yloxyphenyl)-phenylmethanone|CC(C)Oc1ccc(C(=O)c2ccccc2)c(O)c1|19|256.301|3.410400000000002|46.53|3|1|0.1875|4|2|2|19|0|0.8525845765595796|0.5503491287948973|1.7481598288655924|-0.4251676473784367|1|0|False|1|1
56634|2-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)butanamide|CCC(C(=O)Nc1onc(C)c1C)N(C)C|16|225.292|1.57014|58.370000000000005|4|1|0.6363636363636364|4|1|1|16|2|0.8446488075839774|0.4518739624169829|3.078576820992965|-1.3750869160944683|1|0|False|1|1
56635|[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-diethylazanium;2,4,6-trinitrocyclohexan-1-olate|CC[NH+](CC)CC(=O)Nc1onc(C)c1C|16|226.3|0.1546399999999999|59.57|3|2|0.6363636363636364|5|1|1|16|0|0.7513563067697807|0.3934795128538954|3.883998564793769|-1.329817854324975|1|0|False|1|1
56636|2-(diethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)acetamide|CCN(CC)CC(=O)Nc1onc(C)c1C|16|225.292|1.5717399999999997|58.370000000000005|4|1|0.6363636363636364|5|1|1|16|0|0.8260345835958794|0.4631040563990057|2.3662540209655063|-2.2141824432134127|1|0|False|1|1
56638|2-[2-(4-iodophenoxy)acetyl]oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)COc1ccc(I)cc1|17|350.176|0.3577000000000003|39.97|3|1|0.4166666666666667|6|1|1|17|0|0.5950130041712288|0.4070669968374241|3.159504552380655|-0.9485696254258236|1|0|False|1|1
56640|2-methyl-2-(piperidin-1-ylmethyl)-3,4-dihydronaphthalen-1-one|CC1(CN2CCCCC2)CCc2ccccc2C1=O|19|257.377|3.3077000000000023|20.31|2|0|0.5882352941176471|2|3|1|19|2|0.809877986802807|0.1920923220561519|2.728062224234085|0.1351848778730578|1|0|False|1|1
56642|3-methyl-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|CC1Cc2ccccc2C(=O)C1CN1CCCCC1|19|257.3769999999999|3.163600000000001|20.31|2|0|0.5882352941176471|2|3|1|19|4|0.8108451040410828|0.1919237610714706|2.9892666248846087|0.0724123345503736|1|0|False|1|1
56644|7-methyl-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|Cc1ccc2c(c1)C(=O)C(CN1CCCCC1)CC2|19|257.3769999999999|3.226020000000002|20.31|2|0|0.5882352941176471|2|3|1|19|2|0.8104745211708417|0.1919997035710775|2.6062110354228967|-0.3577184786310474|1|0|False|1|1
56645|N-[4-(2-butoxyethyl)-3-methyl-1,2-oxazol-5-yl]-2-(dimethylamino)-3-methylbutanamide|CCCCOCCc1c(C)noc1NC(=O)C(C(C)C)N(C)C|23|325.4530000000001|2.866920000000001|67.60000000000001|5|1|0.7647058823529411|10|1|1|23|2|0.6700254728773473|0.4295270729587175|3.210100163992448|-0.8402071590245997|1|0|False|1|1
56652|2-[2-(4-bromophenoxy)acetyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)COc1ccc(Br)cc1|19|331.23|1.2958000000000005|39.97|3|1|0.5|8|1|1|19|0|0.7301460356809943|0.3934442123136702|3.163957796935257|-0.6978353446541576|1|0|False|1|1
56655|6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-ol|COc1cc2c(c(OC)c1OC)CN(C)CC2O|18|253.298|1.1911999999999998|51.16|5|1|0.5384615384615384|3|2|1|18|2|0.876636751061615|0.4412100817595944|2.9529957339599395|0.9604083511405224|1|0|False|1|1
56656|5-[3-[bis(2-chloroethyl)amino]phenyl]-3-methylimidazolidine-2,4-dione|CN1C(=O)NC(c2cccc(N(CCCl)CCCl)c2)C1=O|21|330.215|2.1933|52.650000000000006|3|1|0.4285714285714285|6|2|1|21|2|0.642594415478408|0.4437524907566055|3.178110086576993|-0.566974225593538|1|0|False|1|1
56657|5-[3-[bis(2-chloroethyl)amino]phenyl]-5-methylimidazolidine-2,4-dione|CC1(c2cccc(N(CCCl)CCCl)c2)NC(=O)NC1=O|21|330.21500000000003|2.0252|61.440000000000005|3|2|0.4285714285714285|6|2|1|21|2|0.6196986900638075|0.4629080863091881|3.2006864791499368|-0.7202199901640571|1|0|False|1|1
56658|1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one|CN1CCC(N2C(=O)CN=C(c3ccccc3)c3ccccc32)CC1|25|333.4350000000001|2.964800000000001|35.91|3|0|0.3333333333333333|2|4|2|25|0|0.8469867753149153|0.4102815730622314|2.296468517525432|-0.313264433230232|1|0|False|1|1
56659|N-methoxy-1-[5-(4-methylphenyl)thiophen-2-yl]ethanimine|CON=C(C)c1ccc(-c2ccc(C)cc2)s1|17|245.347|4.093920000000002|21.59|3|0|0.2142857142857142|3|2|2|17|0|0.5891780700532845|0.3602309985615877|2.1820646587636343|-0.7528686136479352|1|0|False|1|1
56683|N,N-bis(2-chloroethyl)-4-[[4-(1H-imidazol-5-yl)phenyl]iminomethyl]aniline|ClCCN(CCCl)c1ccc(C=Nc2ccc(-c3cnc[nH]3)cc2)cc1|26|387.3140000000001|5.111300000000004|44.28|3|1|0.2|8|3|3|26|0|0.4311880383250405|0.679390618197382|2.721344874079044|-1.0560011343220963|0|0|False|1|1
56685|4-[[4-(1-benzylimidazol-4-yl)phenyl]iminomethyl]-N,N-bis(2-chloroethyl)aniline|ClCCN(CCCl)c1ccc(C=Nc2ccc(-c3cn(Cc4ccccc4)cn3)cc2)cc1|33|477.4390000000002|6.633000000000007|33.42|4|0|0.1851851851851851|10|4|4|33|0|0.1897177716280433|0.4484895451546051|2.661524154042054|-1.302926577329303|0|1|False|1|1
56686|[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpropyl]azanium;chloride|[NH3+]C(CCc1ccc2c(c1)OCCO2)c1ccccc1|20|270.352|2.3736000000000006|46.10000000000001|2|1|0.2941176470588235|4|3|2|20|2|0.9268037914474077|0.4508562647335145|2.9421070019040165|-0.196830314032375|1|0|False|1|1
56687|3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpropan-1-amine|NC(CCc1ccc2c(c1)OCCO2)c1ccccc1|20|269.34399999999994|3.0904000000000016|44.48|3|1|0.2941176470588235|4|3|2|20|2|0.9272820007755884|0.5506979216722153|2.364475971917054|-0.1779219756891|1|0|False|1|1
56688|[1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azanium;chloride|[NH3+]C(CCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1|21|304.797|3.027000000000002|46.10000000000001|2|1|0.2941176470588235|4|3|2|21|2|0.9434980632752054|0.4706898205718949|3.001405455538161|-0.4367320814844048|1|0|False|1|1
56689|1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine|NC(CCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1|21|303.789|3.743800000000003|44.48|3|1|0.2941176470588235|4|3|2|21|2|0.9354378110101936|0.5731682152780352|2.442713147845854|-0.4187241402050952|1|0|False|1|1
56690|[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propyl]azanium;chloride|[NH3+]C(CCc1ccc2c(c1)OCCO2)c1ccc(F)cc1|21|288.342|2.5127000000000006|46.10000000000001|2|1|0.2941176470588235|4|3|2|21|2|0.9393382175485712|0.4605038621927622|3.007266237379272|-0.5437252539886428|1|0|False|1|1
56691|3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propan-1-amine|NC(CCc1ccc2c(c1)OCCO2)c1ccc(F)cc1|21|287.33399999999995|3.2295000000000016|44.48|3|1|0.2941176470588235|4|3|2|21|2|0.9386426473538618|0.5620710680778018|2.4485739296869635|-0.5257173127093332|1|0|False|1|1
56692|[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)propyl]azanium;chloride|COc1ccc(C([NH3+])CCc2ccc3c(c2)OCCO3)cc1|22|300.37800000000004|2.382200000000001|55.33000000000001|3|1|0.3333333333333333|5|3|2|22|2|0.922143219593078|0.6114462668215344|2.954746139644577|-0.1756789663893773|1|0|False|1|1
56693|3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)propan-1-amine|COc1ccc(C(N)CCc2ccc3c(c2)OCCO3)cc1|22|299.37|3.099000000000002|53.71000000000001|4|1|0.3333333333333333|5|3|2|22|2|0.9214726142552518|0.7095008570934199|2.4222425338753464|-0.1584895678954909|1|0|False|1|1
56694|2-(dimethylamino)-N-[4-(2-methoxyethyl)-3-methyl-1,2-oxazol-5-yl]-3-methylbutanamide|COCCc1c(C)noc1NC(=O)C(C(C)C)N(C)C|20|283.37200000000007|1.6966199999999998|67.60000000000001|5|1|0.7142857142857143|7|1|1|20|2|0.8246088268992909|0.5271319283975697|3.2314371536838014|-0.8400814340832898|1|0|False|1|1
56695|4-amino-N-[4-(2-butoxyethyl)-3-methyl-1,2-oxazol-5-yl]benzamide|CCCCOCCc1c(C)noc1NC(=O)c1ccc(N)cc1|23|317.38900000000007|3.1767200000000004|90.38|5|2|0.4117647058823529|8|2|2|23|0|0.5762305258530055|0.7667912055420276|2.385170305518214|-1.2586739224569783|1|0|False|1|1
56697|diethyl-[2-(2,3,5,6-tetramethylbenzoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)c1c(C)c(C)cc(C)c1C|20|278.416|2.00178|30.74|2|1|0.5882352941176471|6|1|1|20|0|0.8069548145194396|0.2987754340529444|3.4687657228224964|-0.2622314596476199|1|0|False|1|1
56699|2-(4-chloro-2-methylphenoxy)propanoic acid;2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid;2-(2,4-dichlorophenoxy)acetic acid|O=C(O)Cn1c(=O)sc2cccc(Cl)c21|15|243.671|1.8010000000000004|59.3|4|1|0.1111111111111111|2|2|2|15|0|0.8750780673039725|0.5752823742333181|2.279833681655699|-1.78659329246222|1|0|False|1|1
56700|N'-[[3-(dimethylamino)phenyl]methyl]-5-methyl-1,2-oxazole-3-carbohydrazide|Cc1cc(C(=O)NNCc2cccc(N(C)C)c2)no1|20|274.324|1.48362|70.4|5|2|0.2857142857142857|5|2|2|20|0|0.8082345706146912|0.7417883478064567|2.3335828283584696|-2.15308211686629|1|0|False|1|1
56705|2-[2-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]ethylcarbamoyl]benzoic acid|CC1(C)C=C(C(=O)NCCNC(=O)c2ccccc2C(=O)O)C(C)(C)N1|26|359.42600000000016|1.3175999999999997|107.53000000000002|4|4|0.4210526315789473|6|2|1|26|0|0.5731364342556411|0.3761197618804541|2.620614104848276|-0.0937054218692538|1|0|False|1|1
56706|2-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]benzoic acid|CC1(C)C=C(C(=O)NCCCNC(=O)c2ccccc2C(=O)O)C(C)(C)N1|27|373.45300000000015|1.707699999999999|107.53000000000002|4|4|0.45|7|2|1|27|0|0.544403224794766|0.38275718397381|2.615715213682069|-0.0977487148933555|1|0|False|1|1
56708|2-[N-acetyl-4-(3-methylbutoxy)anilino]-N,N-dimethylacetamide|CC(=O)N(CC(=O)N(C)C)c1ccc(OCCC(C)C)cc1|22|306.406|2.552600000000001|49.85000000000001|3|0|0.5294117647058824|7|1|1|22|0|0.7776629373583839|0.3595443509975453|2.1699084940837583|-1.1897226315077862|1|0|False|1|1
56709|2-(2-ethoxyethoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide|CCOCCOc1ccccc1C(=O)NCCN1CCCC1|22|306.4060000000001|1.9274999999999995|50.8|4|1|0.5882352941176471|9|2|1|22|0|0.7083586547421054|0.4263429567158427|1.86719306872522|-1.8151470410161183|1|0|False|1|1
56711|2-[(4-phenyldiazenylphenyl)diazenyl]propanedinitrile|N#CC(C#N)N=Nc1ccc(N=Nc2ccccc2)cc1|21|274.28700000000003|4.601460000000003|97.02|6|0|0.0666666666666666|4|2|2|21|0|0.7609036167694462|0.5649190709205025|2.95889254855323|-0.434110218843719|1|0|True|1|1
56713|4,7-dimethyl-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|Cc1ccc2c(c1)C(=O)C(CN1CCCCC1)CC2C|20|271.40399999999994|3.7870200000000014|20.31|2|0|0.6111111111111112|2|3|1|20|4|0.815445073101322|0.1954538729731307|3.145130650104492|-0.168786943953245|1|0|False|1|1
56714|6,7-dimethoxy-2-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one;chloride|COc1cc2c(cc1OC)C(=O)C(C[NH+]1CCCCC1)CC2|22|304.4100000000001|1.5176999999999994|39.97|3|1|0.6111111111111112|4|3|1|22|2|0.9166245217284732|0.385876349663368|3.951494559974247|0.5156572991390181|1|0|False|1|1
56715|6,7-dimethoxy-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|COc1cc2c(cc1OC)C(=O)C(CN1CCCCC1)CC2|22|303.4020000000001|2.934800000000001|38.77|4|0|0.6111111111111112|4|3|1|22|2|0.857070583942629|0.3797453504781421|2.642591263270951|0.0779108610417909|1|0|False|1|1
56717|N-[2-(diethylamino)ethyl]-2-naphthalen-1-yloxyacetamide|CCN(CC)CCNC(=O)COc1cccc2ccccc12|22|300.40200000000004|2.6766000000000005|41.57000000000001|3|1|0.3888888888888889|8|2|2|22|0|0.8147360854585499|0.5560362779887685|1.8485321483955488|-1.5079225462490824|1|0|False|1|1
56719|(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid|CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21|30|411.473|4.628100000000003|82.69|4|3|0.2916666666666667|8|3|3|30|4|0.5047877346321323|0.8081187470637042|3.2909499869098093|0.0316891658825633|1|0|False|1|1
56720|2-[(4-methoxynaphthalen-1-yl)methyl]-4,5-dihydro-1H-imidazole|COc1ccc(CC2=NCCN2)c2ccccc12|18|240.306|2.3926000000000007|33.62|3|1|0.2666666666666666|3|3|2|18|0|0.8933788154815976|0.4681419688911709|2.3113890108975763|-0.0845122290030666|1|0|False|1|1
56721|3-[2-(diethylamino)ethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione|CCN(CC)CCN1C(=O)NC(CC)(c2ccccc2)C1=O|22|303.40600000000006|2.1855|52.65|3|1|0.5294117647058824|7|2|1|22|2|0.7856252803528776|0.4310925411730157|2.6962942717378944|-1.4536510498325137|1|0|False|1|1
56723|2-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylbutanamide|Cc1noc(NC(=O)C(C(C)C)N(C)C)c1C|17|239.319|1.81614|58.370000000000005|4|1|0.6666666666666666|4|1|1|17|2|0.8703055487175734|0.4606300053071855|3.058703568843832|-1.0116765255778704|1|0|False|1|1
56724|N'-cyclooctylpyridine-4-carbohydrazide;dihydrochloride|O=C(NNC1CCCCCCC1)c1ccncc1|18|247.342|2.4289000000000005|54.02|3|2|0.5714285714285714|3|2|1|18|0|0.8065451377440003|0.3815408429192681|2.0798264564708706|-1.0503047208356389|1|0|False|1|1
56731|2-(3-amino-4-chlorobenzoyl)oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)c1ccc(Cl)c(N)c1|16|243.714|0.2235000000000008|56.760000000000005|3|2|0.3636363636363636|4|1|1|16|0|0.5878567090821627|0.38779482388048|3.227645791985184|-0.64869289704005|1|0|False|1|1
56735|2-(5-ethoxybenzotriazol-1-yl)ethanol|CCOc1ccc2c(c1)nnn2CCO|15|207.23299999999995|0.8222999999999998|60.17|5|1|0.4|4|2|2|15|0|0.8060002812027536|0.6429971949447119|2.103741705565991|-2.16969957485006|1|0|False|1|1
56736|2-(5-methoxy-6-nitrobenzotriazol-1-yl)ethanol|COc1cc2nnn(CCO)c2cc1[N+](=O)[O-]|17|238.203|0.3403999999999997|103.31|7|1|0.3333333333333333|4|2|2|17|0|0.6080857297839165|0.5404883505049058|2.4572011153921096|-1.8371741612180288|1|0|False|1|1
56737|2-(5-ethoxy-6-nitrobenzotriazol-1-yl)ethanol|CCOc1cc2nnn(CCO)c2cc1[N+](=O)[O-]|18|252.23|0.7304999999999997|103.31|7|1|0.4|5|2|2|18|0|0.6210912786523356|0.5674057262124449|2.464635733684222|-2.065154453033861|1|0|False|1|1
56739|2,4,4-tris(prop-2-enyl)isoquinoline-1,3-dione|C=CCN1C(=O)c2ccccc2C(CC=C)(CC=C)C1=O|21|281.355|3.245000000000002|37.38|2|0|0.2222222222222222|6|2|1|21|0|0.592703707780581|0.267328316650525|2.9173239917849543|-0.0118709080070952|1|0|False|1|1
56742|N-[2-(diethylamino)-2-oxoethyl]-N-phenylbenzamide|CCN(CC)C(=O)CN(C(=O)c1ccccc1)c1ccccc1|23|310.397|3.2018000000000013|40.620000000000005|2|0|0.2631578947368421|6|2|2|23|0|0.8218440440069182|0.3977737171525025|1.868525571790404|-1.5225600634715133|1|0|False|1|1
56743|N-[(2-ethyl-2,3-dihydro-1-benzofuran-3-yl)methyl]-3-methoxypropan-1-amine|CCC1Oc2ccccc2C1CNCCCOC|18|249.354|2.5673000000000004|30.49|3|1|0.6|7|2|1|18|4|0.7533792128628897|0.356047826783555|3.0950753289765363|0.5261790966106943|1|0|False|1|1
56744|7,8-dihydrobenzo[a]pyren-7-ol|OC1CC=Cc2c1cc1ccc3cccc4ccc2c1c34|21|270.331|5.034300000000003|20.23|1|1|0.1|0|5|4|21|2|0.4440158490549775|0.2387801461986308|3.0774479320463177|0.9608517118757428|0|0|False|1|1
56745|4-[(acridin-9-ylhydrazinylidene)methyl]benzene-1,3-diol|Oc1ccc(C=NNc2c3ccccc3nc3ccccc23)c(O)c1|25|329.3590000000001|4.245200000000002|77.74000000000001|5|3|0.0|3|4|4|25|0|0.2982841254389204|0.6608963947556629|2.256235008568634|-0.427506075258156|1|0|True|1|1
56746|2-[(acridin-9-ylhydrazinylidene)methyl]-4-bromophenol|Oc1ccc(Br)cc1C=NNc1c2ccccc2nc2ccccc12|25|392.25600000000014|5.302100000000003|57.510000000000005|4|2|0.0|3|4|4|25|0|0.2825774323574358|0.7200319767351063|2.213289170844714|-0.8293194276211558|0|0|True|1|1
56747|N'-[[4-(diethylamino)phenyl]methyl]-5-methyl-1,2-oxazole-3-carbohydrazide|CCN(CC)c1ccc(CNNC(=O)c2cc(C)on2)cc1|22|302.378|2.26382|70.4|5|2|0.375|7|2|2|22|0|0.7677878173309571|0.7794001238515733|2.333543952720256|-2.043060553932581|1|0|True|1|1
56750|N-[4-(2-butoxyethyl)-3-methyl-1,2-oxazol-5-yl]-2-(diethylamino)-3-methylbutanamide|CCCCOCCc1c(C)noc1NC(=O)C(C(C)C)N(CC)CC|25|353.5070000000002|3.647120000000003|67.60000000000001|5|1|0.7894736842105263|12|1|1|25|2|0.5810508759604733|0.4278638014347738|3.325908605738535|-1.0432307805239558|1|0|False|1|1
56753|4,6,7-trimethyl-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|Cc1cc2c(cc1C)C(C)CC(CN1CCCCC1)C2=O|21|285.431|4.095440000000004|20.31|2|0|0.631578947368421|2|3|1|21|4|0.8152518091738188|0.1986158658729754|3.240621420317804|-0.0078481467740904|1|0|False|1|1
56754|N-[[4-(dimethylamino)phenyl]methylideneamino]acridin-9-amine|CN(C)c1ccc(C=NNc2c3ccccc3nc3ccccc23)cc1|26|340.43|4.900000000000004|40.52|4|1|0.0909090909090909|4|4|4|26|0|0.3262455914297071|0.6585654789004761|2.115919975293618|-1.1161200966072191|1|0|True|1|1
56759|2-(2-butoxyethoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide|CCCCOCCOc1ccccc1C(=O)NCCN1CCCC1|24|334.4600000000002|2.707700000000001|50.8|4|1|0.631578947368421|11|2|1|24|0|0.6323052137583485|0.3835947698179351|1.9270145622317767|-1.6134038231374417|1|0|False|1|1
56761|diethyl-[2-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C(C)(O)c1ccc2c(c1)CCCC2|23|320.45300000000015|1.2408000000000008|50.97|3|2|0.631578947368421|7|2|1|23|2|0.7434067881100638|0.4338135337055201|3.9915183246624224|-0.0302684740426391|1|0|False|1|1
56764|2-(diethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)butanamide|CCC(C(=O)Nc1onc(C)c1C)N(CC)CC|18|253.34599999999995|2.35034|58.370000000000005|4|1|0.6923076923076923|6|1|1|18|2|0.8451263766846071|0.4871268567259451|3.111289650757428|-1.563302888569089|1|0|False|1|1
56766|2-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)hexanamide|CCCCC(C(=O)Nc1onc(C)c1C)N(C)C|18|253.346|2.35034|58.370000000000005|4|1|0.6923076923076923|6|1|1|18|2|0.8451263766846071|0.4871268567259451|3.015641573834351|-1.0945822667126943|1|0|False|1|1
56768|trimethyl-[2-[2-[2-(5-nitrofuran-2-yl)-2-oxoethylidene]hydrazinyl]-2-oxoethyl]azanium|C[N+](C)(C)CC(=O)NN=CC(=O)c1ccc([N+](=O)[O-])o1|20|283.264|0.1787000000000008|114.81|6|1|0.3636363636363636|6|1|1|20|0|0.2627361423802046|0.4538014940075074|3.107916666218724|-1.3147982593878895|1|0|False|1|1
56774|1-amino-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine|Cc1cccc(C)c1OCCN=C(N)NN|16|222.292|0.46024|85.66|3|3|0.3636363636363636|4|1|1|16|0|0.227029109851875|0.3559862999110716|2.441943230593088|-0.524213889425025|1|0|False|1|1
56775|3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol|COc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12|21|286.415|3.912200000000003|29.46|2|1|0.6842105263157895|1|4|1|21|10|0.8478172864030449|0.239912198826052|3.4619091978864445|1.7687851166438189|1|0|False|1|1
56776|1,4-dichlorodibenzofuran|Clc1ccc(Cl)c2c1oc1ccccc12|15|237.085|4.892800000000002|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815058|0.1985149580615413|2.0787477878557947|-0.2811619131072599|1|0|False|1|1
56777|1,7-dichlorodibenzofuran|Clc1ccc2c(c1)oc1cccc(Cl)c12|15|237.085|4.892800000000001|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815059|0.1985149580615413|2.042193941701948|-0.52629593409206|1|0|False|1|1
56779|2-[2-[2-(diethylamino)ethylsulfanyl]pyrimidin-4-yl]sulfanyl-N,N-diethylethanamine|CCN(CC)CCSc1ccnc(SCCN(CC)CC)n1|22|342.57800000000015|3.344400000000002|32.260000000000005|6|0|0.75|12|1|1|22|0|0.3289996251889666|0.2800359525311695|2.705581173563928|-1.2831012028825413|1|0|False|1|1
56780|3,4-dichlorodibenzofuran|Clc1ccc2c(oc3ccccc32)c1Cl|15|237.085|4.892800000000002|13.14|1|0|0.0|0|3|3|15|0|0.5418825182815058|0.1985149580615413|1.97190378070016|-0.4202810740869267|1|0|False|1|1
56788|2-N'-(2-phenylethyl)ethanedihydrazide|NNC(=O)C(=O)NNCCc1ccccc1|16|222.248|-1.1601999999999997|96.25|4|4|0.2|4|1|1|16|0|0.1697832925186639|0.305975643265174|2.201145398425256|-0.9589436989355562|1|0|False|1|1
56794|6-hydroxy-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|O=C1c2ccc(O)cc2CCC1CN1CCCCC1|19|259.34899999999993|2.6232000000000006|40.54|3|1|0.5625|2|3|1|19|2|0.8872644192332504|0.3293895746509347|2.694529357101219|0.2724787751397842|1|0|False|1|1
56796|4-methyl-2-(morpholin-4-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|CC1CC(CN2CCOCC2)C(=O)c2ccccc21|19|259.349|2.3249000000000004|29.54|3|0|0.5625|2|3|1|19|4|0.8160962408244016|0.2543513818010565|3.139661030479015|-0.3317238505689895|1|0|False|1|1
56798|7-methoxy-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one|COc1ccc2c(c1)C(=O)C(CN1CCCCC1)CC2|20|273.376|2.926200000000001|29.54|3|0|0.5882352941176471|3|3|1|20|2|0.8477799824775692|0.2806892092643896|2.593292606363848|-0.202965673371995|1|0|False|1|1
56799|2-(diethylamino)-N-[4-(2-ethoxyethyl)-3-methyl-1,2-oxazol-5-yl]-3-methylbutanamide|CCOCCc1c(C)noc1NC(=O)C(C(C)C)N(CC)CC|23|325.45300000000015|2.866920000000001|67.60000000000001|5|1|0.7647058823529411|10|1|1|23|2|0.6700254728773473|0.4295270729587175|3.3576197669701147|-1.1866222895719525|1|0|False|1|1
56800|8-methoxy-2-nitrobenzo[f]chromen-3-one|COc1ccc2c(ccc3oc(=O)c([N+](=O)[O-])cc32)c1|20|271.22799999999995|2.8630000000000013|82.58|5|0|0.0714285714285714|2|3|3|20|0|0.3095448532605137|0.5885065542322634|2.194935850336492|-0.3067564093839251|1|0|False|1|1
56801|2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid|OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O|30|415.57400000000007|4.107400000000005|81.95|5|4|0.52|16|2|2|30|2|0.3103203848328889|0.4544451716720842|2.7199808171854016|0.2013950969943266|1|0|False|1|1
56804|2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methoxyphenyl)methylideneamino]acetamide|COc1ccc(C=NNC(=O)CSc2nc3ccccc3s2)cc1|24|357.46000000000004|3.5473000000000017|63.58|6|1|0.1176470588235294|6|3|3|24|0|0.416259042427586|0.836561185653021|2.042895001792216|-2.437357248623992|1|0|False|1|1
56805|2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-nitrophenyl)methylideneamino]acetamide|O=C(CSc1nc2ccccc2s1)NN=Cc1cccc([N+](=O)[O-])c1|25|372.43100000000015|3.446900000000002|97.49|7|1|0.0625|6|3|3|25|0|0.309276504686401|0.7473998896279637|2.222339697715104|-2.854449216462144|1|0|False|1|1
56807|2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide|O=C(CSc1nc2ccccc2s1)NN=Cc1cc(Br)ccc1O|24|422.3290000000001|4.006800000000003|74.58|6|2|0.0625|5|3|3|24|0|0.3703262769062327|0.8948568618606136|2.3002461819164406|-2.3852750147032507|1|0|True|1|1
56808|2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide|CCN(CC)c1ccc(C=NNC(=O)CSc2nc3ccccc3s2)cc1|27|398.5570000000001|4.384900000000004|57.59|6|1|0.25|8|3|3|27|0|0.3474067316455305|0.8215791406925091|2.2810697488202702|-2.593396153981697|1|0|True|1|1
56809|2-(1,3-benzothiazol-2-ylsulfanyl)-N-(cinnamylideneamino)acetamide|O=C(CSc1nc2ccccc2s1)NN=CC=Cc1ccccc1|24|353.4720000000001|4.203800000000003|54.35|5|1|0.0555555555555555|6|3|3|24|0|0.4103431366070796|0.8669123191110009|2.2724863251167786|-2.0587372204854835|1|0|False|1|1
56813|N-[2-(dimethylamino)-2-oxoethyl]-N-phenylbenzamide|CN(C)C(=O)CN(C(=O)c1ccccc1)c1ccccc1|21|282.343|2.4216|40.620000000000005|2|0|0.1764705882352941|4|2|2|21|0|0.8638092677522621|0.3708986135021749|1.7931174144347786|-1.503820013100276|1|0|False|1|1
56818|2-[methyl-(1-phenylcyclohexyl)amino]ethanol|CN(CCO)C1(c2ccccc2)CCCCC1|17|233.355|2.770100000000001|23.47|2|1|0.6|4|2|1|17|0|0.8641169085745033|0.2612729281786344|2.420979925639614|-0.0605413775295588|1|0|False|1|1
56822|2-(diethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-methylbutanamide|CCN(CC)C(C(=O)Nc1onc(C)c1C)C(C)C|19|267.373|2.5963400000000005|58.370000000000005|4|1|0.7142857142857143|6|1|1|19|2|0.8603797953252964|0.4960078359329963|3.1891864759823383|-1.276605877297626|1|0|False|1|1
56823|1-(4-methoxyphenyl)-2,2-bis(4-nitroanilino)ethanone|COc1ccc(C(=O)C(Nc2ccc([N+](=O)[O-])cc2)Nc2ccc([N+](=O)[O-])cc2)cc1|31|422.3970000000001|4.244600000000002|136.64|8|2|0.0952380952380952|9|3|3|31|0|0.2260113710854535|0.5381721588079383|2.313189645246961|-0.7575879915534451|1|0|False|1|1
56824|2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-diethylazanium;chloride|CC[NH+](CC)CCN1C(=O)c2cccc3cccc(c23)C1=O|22|297.3780000000001|1.3605|41.82|2|1|0.3333333333333333|5|3|2|22|0|0.8468402735717111|0.4561940985328706|3.114386632621|-0.4736877815656499|1|0|False|1|1
56825|2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione|CCN(CC)CCN1C(=O)c2cccc3cccc(c23)C1=O|22|296.3700000000001|2.7776000000000014|40.620000000000005|3|0|0.3333333333333333|5|3|2|22|0|0.7966462394272861|0.4747556843927936|2.060033282745069|-0.9870729634247412|1|0|False|1|1
56826|2,3,6-trichloro-4-(2,4,6-trichlorophenoxy)phenol|Oc1c(Cl)cc(Oc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1Cl|20|392.8800000000001|7.104900000000001|29.46|2|1|0.0|2|2|2|20|0|0.5517794851243506|0.3965863767845424|2.4055430813130627|-0.156506811978845|0|0|False|1|1
56828|methyl-[2-(2-phenoxyacetyl)oxy-2-phenylethyl]-propan-2-ylazanium;chloride|CC(C)[NH+](C)CC(OC(=O)COc1ccccc1)c1ccccc1|24|328.432|2.273000000000001|39.97|3|1|0.35|8|2|2|24|4|0.7558748046940501|0.5639990577269904|3.441089382923125|-0.4032121986786833|1|0|False|1|1
56830|benzyl-[2-(4-ethoxybenzoyl)oxyethyl]-methylazanium;chloride|CCOc1ccc(C(=O)OCC[NH+](C)Cc2ccccc2)cc1|23|314.405|1.957|39.97|3|1|0.3157894736842105|8|2|2|23|2|0.7572884778911163|0.5534096751514417|3.125679906830255|-0.5089650763393957|1|0|False|1|1
56836|[(5-methyl-1,2-oxazole-3-carbonyl)amino]-pentylazanium;chloride|CCCCC[NH2+]NC(=O)c1cc(C)on1|15|212.273|0.3814200000000006|71.74000000000001|3|2|0.6|6|1|1|15|0|0.3097956084517083|0.402522620568826|3.527424327595126|-1.4132237643986534|1|0|False|1|1
56837|5-methyl-N'-pentyl-1,2-oxazole-3-carbohydrazide|CCCCCNNC(=O)c1cc(C)on1|15|211.265|1.40762|67.16|4|2|0.6|6|1|1|15|0|0.5511588561466415|0.4751398093667742|2.33691883308963|-1.8174670446333872|1|0|False|1|1
56838|[4-[5-(4-azaniumyl-2-chlorophenoxy)pentoxy]-3-chlorophenyl]azanium;dichloride|[NH3+]c1ccc(OCCCCCOc2ccc([NH3+])cc2Cl)c(Cl)c1|23|357.28100000000006|3.3683|73.74000000000001|2|2|0.2941176470588235|8|2|2|23|0|0.7111606345237259|0.545654008678725|3.256466163506378|-0.3907657443655869|0|0|False|1|1
56839|4-[5-(4-amino-2-chlorophenoxy)pentoxy]-3-chloroaniline|Nc1ccc(OCCCCCOc2ccc(N)cc2Cl)c(Cl)c1|23|355.2650000000001|4.785900000000003|70.5|4|2|0.2941176470588235|8|2|2|23|0|0.5277816280618772|0.7760224607562763|2.024086045163182|-0.4662368483918782|1|0|False|1|1
56840|benzyl-[2-(4-ethoxybenzoyl)oxyethyl]azanium;chloride|CCOc1ccc(C(=O)OCC[NH2+]Cc2ccccc2)cc1|22|300.378|2.0057|52.14|3|1|0.2777777777777778|8|2|2|22|0|0.5991425671393363|0.5838479279898892|2.595139462955988|-0.58137248839005|1|0|False|1|1
56843|2-(diethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)hexanamide|CCCCC(C(=O)Nc1onc(C)c1C)N(CC)CC|20|281.40000000000003|3.1305400000000017|58.370000000000005|4|1|0.7333333333333333|8|1|1|20|2|0.7950337504244932|0.4881549317205537|3.048434250926181|-1.2651559107790298|1|0|False|1|1
56845|2-(4-butoxybutoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide|CCCCOCCCCOc1ccccc1C(=O)NCCN1CCCC1|26|362.5140000000002|3.4879000000000024|50.8|4|1|0.6666666666666666|13|2|1|26|0|0.5458910909919256|0.3939672022120227|1.9850300967511083|-1.375829586884589|1|0|False|1|1
56848|N-(5-acetamidoquinolin-8-yl)sulfonyldecanamide|CCCCCCCCCC(=O)NS(=O)(=O)c1ccc(NC(C)=O)c2cccnc12|29|419.54700000000014|4.1388000000000025|105.23|5|2|0.4761904761904761|11|2|2|29|0|0.5326524395476055|0.6278570345949814|2.302533297589603|-0.9788917198031932|1|0|False|1|1
56851|[1-azaniumyl-3-(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)propylidene]azanium;dichloride|CCOC(=O)C1(c2ccccc2)CCN(CCC(=[NH2+])[NH3+])CC1|22|305.422|-0.627099999999996|82.77|3|2|0.5294117647058824|6|2|1|22|0|0.4170731169351898|0.4345728203259272|3.0144598336135564|-0.7573979103549591|1|0|False|1|1
56858|8-(3-hydroxypropylamino)-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(NCCCO)n2C)n(C)c1=O|19|267.289|-1.2349999999999992|94.08|8|2|0.5454545454545454|4|2|2|19|0|0.6761232000864376|0.4871486050536454|2.517532201443069|-1.1294603930763636|1|0|False|1|1
56864|4-(2,2-diphenylacetyl)oxybut-2-ynyl-diethylazanium;chloride|CC[NH+](CC)CC#CCOC(=O)C(c1ccccc1)c1ccccc1|25|336.45500000000004|2.2898000000000005|30.74|2|1|0.3181818181818182|7|2|2|25|0|0.6211804855746099|0.449287191576058|3.170358928484334|-0.343349314674304|1|0|False|1|1
56872|N-benzyl-2-(4-chlorophenoxy)-N-[3-(diethylamino)propyl]acetamide|CCN(CC)CCCN(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1|27|388.9390000000001|4.479500000000004|32.78|3|0|0.4090909090909091|11|2|2|27|0|0.5685863115898551|0.369859030567036|1.9651629248749831|-1.6395804620472896|1|0|False|1|1
56873|2-[N-[1-(4-chlorophenyl)ethyl]anilino]ethyl-dimethylazanium;chloride|CC(c1ccc(Cl)cc1)N(CC[NH+](C)C)c1ccccc1|21|303.857|3.052100000000001|7.680000000000001|1|1|0.3333333333333333|6|2|2|21|2|0.861685396463708|0.2586381648377283|3.3637610329421417|-0.9264669903264|1|0|False|1|1
56874|N'-[1-(4-chlorophenyl)ethyl]-N,N-dimethyl-N'-phenylethane-1,2-diamine|CC(c1ccc(Cl)cc1)N(CCN(C)C)c1ccccc1|21|302.849|4.469200000000003|6.48|2|0|0.3333333333333333|6|2|2|21|2|0.7766190357145523|0.2262719815585248|2.5082353484571343|-1.1990890406156385|1|0|False|1|1
56875|2-[2-(dibutylamino)ethoxy]-1-phenylethanol|CCCCN(CCCC)CCOCC(O)c1ccccc1|21|293.451|3.6388000000000025|32.7|3|1|0.6666666666666666|12|1|1|21|2|0.597243925999851|0.2834502077520007|2.5307305375053737|-0.6228183064188985|1|0|False|1|1
56877|N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide|O=C(NCC(=O)N1CCCC1)c1ccccc1|17|232.283|1.0387999999999993|49.41|2|1|0.3846153846153846|3|2|1|17|0|0.8461292774007612|0.2889420302764046|1.5263234107259578|-1.5307875048130646|1|0|False|1|1
56880|4-(4-fluorophenyl)-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-dioxol-2-one;dihydrochloride|COc1ccccc1N1CCN(CCc2oc(=O)oc2-c2ccc(F)cc2)CC1|29|398.4340000000001|3.412200000000002|59.06|6|0|0.3181818181818182|6|4|3|29|0|0.634291032118164|0.715556259981423|2.3885951413014457|-0.9720701668640174|1|0|False|1|1
56881|4-(4-fluorophenyl)-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-dioxol-2-one|COc1ccccc1N1CCN(CCc2oc(=O)oc2-c2ccc(F)cc2)CC1|29|398.4340000000001|3.412200000000002|59.06|6|0|0.3181818181818182|6|4|3|29|0|0.634291032118164|0.715556259981423|2.3885951413014457|-0.9720701668640174|1|0|False|1|1
56882|1-(2-piperidin-1-ium-1-ylethyl)-3,4-dihydroquinolin-2-one;2,4,6-trinitrophenolate|O=C1CCc2ccccc2N1CC[NH+]1CCCCC1|19|259.37299999999993|1.0345999999999995|24.750000000000004|1|1|0.5625|3|3|1|19|0|0.8615828517600466|0.2092304357068113|3.516905262205835|-0.6527870812779|1|0|False|1|1
56883|1-(2-piperidin-1-ylethyl)-3,4-dihydroquinolin-2-one|O=C1CCc2ccccc2N1CCN1CCCCC1|19|258.36499999999995|2.4517000000000007|23.550000000000004|2|0|0.5625|3|3|1|19|0|0.8311801108673821|0.2129262841866606|1.943361580887153|-1.232668380066111|1|0|False|1|1
56884|1-(4-methoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol|COc1ccc(C(O)CCCN2CCN(c3ccccc3OC)CC2)cc1|27|370.4930000000001|3.3396000000000017|45.17|5|1|0.4545454545454545|8|3|2|27|2|0.7721444494691255|0.735928090161807|2.376422523881642|-0.7952594230355403|1|0|False|1|1
56886|N-hydroxy-N-pyren-1-ylacetamide|CC(=O)N(O)c1ccc2ccc3cccc4ccc1c2c34|21|275.307|4.326100000000002|40.540000000000006|2|1|0.0555555555555555|1|4|4|21|0|0.3189942973288989|0.3535134422130233|2.41422208197063|-0.1423884518822428|1|0|False|1|1
56890|2-(3-piperidin-1-ylpropyl)-3,4-dihydro-2H-naphthalen-1-one|O=C1c2ccccc2CCC1CCCN1CCCCC1|20|271.40399999999994|3.697800000000002|20.31|2|0|0.6111111111111112|4|3|1|20|2|0.8319897042293682|0.2224729298919435|2.546517692907928|-0.204798685186605|1|0|False|1|1
56892|3-(2-bromo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine|CN(C)CCC=C1c2ccccc2CSc2ccc(Br)cc21|22|374.347|5.438200000000005|3.24|2|0|0.2631578947368421|3|3|2|22|0|0.704038461256253|0.4375028979906874|2.5558112692746686|-0.6188629743035635|0|0|False|1|1
56893|anthracen-9-ylmethyl-(2-chloroethyl)-ethylazanium;chloride|CC[NH+](CCCl)Cc1c2ccccc2cc2ccccc12|21|298.83700000000005|3.6366000000000014|4.44|0|1|0.2631578947368421|5|3|3|21|2|0.5417610947308403|0.4322370286213632|3.547643034352789|-0.1221804794536714|1|0|False|1|1
56894|N-(anthracen-9-ylmethyl)-2-chloro-N-ethylethanamine|CCN(CCCl)Cc1c2ccccc2cc2ccccc12|21|297.82900000000006|5.0537000000000045|3.24|1|0|0.2631578947368421|5|3|3|21|0|0.4701686101814784|0.4029100268358581|2.079239585123217|-0.7097072642302904|0|0|False|1|1
56897|[4-[7-(4-azaniumylphenoxy)heptoxy]phenyl]azanium;dichloride|[NH3+]c1ccc(OCCCCCCCOc2ccc([NH3+])cc2)cc1|23|316.445|2.8416999999999994|73.74000000000001|2|2|0.3684210526315789|10|2|2|23|0|0.6614692023619588|0.4150705073237168|2.959160839274384|-0.1948808599929043|0|0|True|1|1
56898|4-[7-(4-aminophenoxy)heptoxy]aniline|Nc1ccc(OCCCCCCCOc2ccc(N)cc2)cc1|23|314.429|4.259300000000003|70.5|4|2|0.3684210526315789|10|2|2|23|0|0.5075910651485649|0.5920785932561716|1.720310322626851|-0.2039586641839782|1|0|True|1|1
56902|1-(1-ethyl-5-nitrobenzo[e][1]benzofuran-2-yl)ethanone|CCc1c(C(C)=O)oc2cc([N+](=O)[O-])c3ccccc3c12|21|283.283|4.2592000000000025|73.35|4|0|0.1875|3|3|3|21|0|0.4087129112632691|0.6259847046121197|2.486059270299544|-0.3385108977859903|1|0|False|1|1
56903|1-(1-butyl-5-nitrobenzo[e][1]benzofuran-2-yl)ethanone|CCCCc1c(C(C)=O)oc2cc([N+](=O)[O-])c3ccccc3c12|23|311.33700000000005|5.039400000000004|73.35|4|0|0.2777777777777778|5|3|3|23|0|0.3756893080412712|0.6970471028029481|2.5094472248969115|-0.2408941814108608|0|0|False|1|1
56904|1-ethyl-2-nitrobenzo[e][1]benzofuran|CCc1c([N+](=O)[O-])oc2ccc3ccccc3c12|18|241.246|4.056600000000002|56.28|3|0|0.1428571428571428|2|3|3|18|0|0.5018626202507471|0.4598865460671378|2.453250720109562|-0.2453764668258388|1|0|False|1|1
56905|1-butyl-2-nitrobenzo[e][1]benzofuran|CCCCc1c([N+](=O)[O-])oc2ccc3ccccc3c12|20|269.30000000000007|4.836800000000003|56.28|3|0|0.25|4|3|3|20|0|0.5028262027828653|0.5401578468764647|2.443890694176861|-0.115559489991455|1|0|False|1|1
56906|2-nitro-1-undecylbenzo[e][1]benzofuran|CCCCCCCCCCCc1c([N+](=O)[O-])oc2ccc3ccccc3c12|27|367.489|7.567500000000007|56.28|3|0|0.4782608695652174|11|3|3|27|0|0.1993967275371903|0.4477005096613317|2.456704660062872|0.0413280154091814|0|0|False|1|1
56907|2-nitro-1-propan-2-ylbenzo[e][1]benzofuran|CC(C)c1c([N+](=O)[O-])oc2ccc3ccccc3c12|19|255.273|4.617600000000003|56.28|3|0|0.2|2|3|3|19|0|0.4956529562962847|0.4672263740117254|2.5003482178351124|-0.0731728418021473|1|0|False|1|1
56908|7-bromo-1-methyl-2-nitrobenzo[e][1]benzofuran|Cc1c([N+](=O)[O-])oc2ccc3cc(Br)ccc3c12|18|306.115|4.565120000000001|56.28|3|0|0.0769230769230769|1|3|3|18|0|0.4887472726431191|0.4592144226710927|2.6054400413765304|-0.2840268241127277|1|0|False|1|1
56909|2-(2-nitrobenzo[e][1]benzofuran-1-yl)ethanol|O=[N+]([O-])c1oc2ccc3ccccc3c2c1CCO|19|257.24499999999995|3.029000000000002|76.51|4|1|0.1428571428571428|3|3|3|19|0|0.5775721889972624|0.7226829098877525|2.554613046088619|0.0839265459629315|1|0|False|1|1
56910|2-nitro-1-phenylbenzo[e][1]benzofuran|O=[N+]([O-])c1oc2ccc3ccccc3c2c1-c1ccccc1|22|289.29|5.161200000000003|56.28|3|0|0.0|2|4|4|22|0|0.378004845387596|0.4295789398341766|2.199169751417525|-0.1576763154581044|0|0|False|1|1
56912|N-(8-ethoxyquinolin-5-yl)sulfonyldodecanamide|CCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(OCC)c2ncccc12|30|434.6020000000002|5.359300000000005|85.36|5|1|0.5652173913043478|14|2|2|30|0|0.4046293977776812|0.6419359014867839|2.281730141335476|-0.83745408857811|0|0|False|1|1
56914|N-phenyl-N-(pyridin-1-ium-3-ylmethyl)acetamide;chloride|CC(=O)N(Cc1ccc[nH+]c1)c1ccccc1|17|227.287|2.0538|34.45|1|0|0.1428571428571428|3|2|2|17|0|0.7898964396368602|0.2639533097573852|3.139253395027369|-0.826868316477694|1|0|False|1|1
56915|N-phenyl-N-(pyridin-3-ylmethyl)acetamide|CC(=O)N(Cc1cccnc1)c1ccccc1|17|226.279|2.6347000000000014|33.2|2|0|0.1428571428571428|3|2|2|17|0|0.8056679030573534|0.3154704838239208|1.8067843212440096|-1.674506744730282|1|0|False|1|1
56947|2-(6-morpholin-4-ylpyrimidin-4-yl)sulfanylacetohydrazide|NNC(=O)CSc1cc(N2CCOCC2)ncn1|18|269.3299999999999|-0.6048|93.37|7|2|0.5|4|2|1|18|0|0.247613806567274|0.3997275071038692|2.493568976287772|-2.605236764146971|1|0|False|1|1
56948|2-(6-piperidin-1-ylpyrimidin-4-yl)sulfanylacetohydrazide|NNC(=O)CSc1cc(N2CCCCC2)ncn1|18|267.35799999999995|0.5488999999999995|84.14|6|2|0.5454545454545454|4|2|1|18|0|0.2723838393989324|0.4659393731684258|2.407757437826234|-2.3456301581044783|1|0|False|1|1
56949|2-[6-(dimethylamino)pyrimidin-4-yl]sulfanyl-N-(propan-2-ylideneamino)acetamide|CC(C)=NNC(=O)CSc1cc(N(C)C)ncn1|18|267.358|1.1466999999999998|70.48|6|1|0.4545454545454545|5|1|1|18|0|0.3748753665200288|0.4778229609372469|2.805340072773705|-2.1608323778766003|1|0|False|1|1
56950|2-(6-morpholin-4-ylpyrimidin-4-yl)sulfanyl-N-(propan-2-ylideneamino)acetamide|CC(C)=NNC(=O)CSc1cc(N2CCOCC2)ncn1|21|309.395|0.9172999999999996|79.71000000000001|7|1|0.5384615384615384|5|2|1|21|0|0.3769474699466058|0.4432204282572502|2.613459005047554|-2.4878573681571328|1|0|False|1|1
56951|2-(6-piperidin-1-ylpyrimidin-4-yl)sulfanyl-N-(propan-2-ylideneamino)acetamide|CC(C)=NNC(=O)CSc1cc(N2CCCCC2)ncn1|21|307.423|2.071|70.48|6|1|0.5714285714285714|5|2|1|21|0|0.3901626192609546|0.5074680080014734|2.539089005047554|-2.265337420120709|1|0|False|1|1
56957|[2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-dimethylazanium;chloride|C[NH+](C)C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1|27|360.4770000000001|3.2475000000000023|30.74|2|1|0.2083333333333333|7|3|3|27|2|0.6559032474070284|0.5097020029852848|3.132087020923061|-0.1980771358204284|1|0|False|1|1
56959|N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide|COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1|31|427.5450000000002|2.30804|74.27|6|2|0.4583333333333333|9|3|2|31|2|0.6398550561014078|0.6980010521908336|2.5015966346616167|-1.320631000500758|1|0|False|1|1
56962|2-cyclohexyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|OC1(C2CCCCC2)c2ccccc2CCc2ccccc21|22|292.422|4.601400000000004|20.23|1|1|0.4285714285714285|1|4|2|22|0|0.814044291700555|0.2618299362155544|2.250594599790308|0.5314984659461546|1|0|False|1|1
56963|7,12-dimethylbenzo[k]fluoranthene|Cc1c2c(c(C)c3ccccc13)-c1cccc3cccc-2c13|22|280.37000000000006|6.257240000000004|0.0|0|0|0.0909090909090909|0|5|4|22|0|0.3139786131501949|0.2405477709850627|2.178947876417526|0.0385216569209|0|0|False|1|1
56964|5-methylbenzo[k]fluoranthene|Cc1cc2c3c(cccc3c1)-c1cc3ccccc3cc1-2|21|266.343|5.948820000000004|0.0|0|0|0.0476190476190476|0|5|4|21|0|0.3247432736502296|0.2373438634460667|1.9789441167100847|-0.0853330905202095|0|0|False|1|1
56967|2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylethyl-dimethylazanium;chloride|C[NH+](C)CCSCC(=O)Nc1ccccc1Cl|17|273.8090000000001|1.1562000000000003|33.54|2|2|0.4166666666666667|6|1|1|17|0|0.7628929806234575|0.302649420591016|3.018147105572143|-1.9375274555996351|1|0|False|1|1
56968|N-(2-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide|CN(C)CCSCC(=O)Nc1ccccc1Cl|17|272.80100000000004|2.5733000000000006|32.34|3|1|0.4166666666666667|6|1|1|17|0|0.8081602652336661|0.3710455553049224|1.906044650580327|-2.367948611919283|1|0|False|1|1
56969|6-chlorochrysene|Clc1cc2c3ccccc3ccc2c2ccccc12|19|262.73900000000003|5.799600000000003|0.0|0|0|0.0|0|4|4|19|0|0.3514057926275469|0.2364562676270896|1.6950629545135278|-0.4136005084777578|0|0|False|1|1
56971|1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one|O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1|28|401.4920000000001|1.2234999999999998|86.71000000000001|7|0|0.4210526315789473|6|4|2|28|0|0.672881017074317|0.5754928608140193|2.441149425004543|-1.8125723284978923|1|0|False|1|1
56973|3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one|CCc1n[nH]c(=O)n1CCOc1ccccc1|17|233.271|1.2127999999999997|59.91|4|1|0.3333333333333333|5|2|2|17|0|0.8440980757177559|0.6580401363423846|2.0565463306631617|-1.8253343312599888|1|0|False|1|1
56975|4-oxo-2-sulfo-4-(1,3,4-thiadiazol-2-ylamino)butanoic acid|O=C(CC(C(=O)O)S(=O)(=O)O)Nc1nncs1|17|281.271|-0.7923|146.55|7|3|0.3333333333333333|5|1|1|17|2|0.5946207757838845|0.3296047408144057|3.1752619604522234|-1.5509261798534704|1|0|False|1|1
56977|4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxo-2-sulfobutanoic acid|CCc1nnc(NC(=O)CC(C(=O)O)S(=O)(=O)O)s1|19|309.325|-0.2298999999999998|146.54999999999998|7|3|0.5|6|1|1|19|2|0.610459021387663|0.3465651143060159|3.0323067836746453|-1.6157760908304526|1|0|False|1|1
56979|4-oxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-2-sulfobutanoic acid|CCCc1nnc(NC(=O)CC(C(=O)O)S(=O)(=O)O)s1|20|323.35200000000003|0.1602|146.54999999999998|7|3|0.5555555555555556|7|1|1|20|2|0.6011751645238544|0.3540347780251932|3.030440636992944|-1.49346620623588|1|0|False|1|1
56981|4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]-2-sulfobutanoic acid|CC(C)c1nnc(NC(=O)CC(C(=O)O)S(=O)(=O)O)s1|20|323.35200000000003|0.3311|146.54999999999998|7|3|0.5555555555555556|6|1|1|20|2|0.6345486458032508|0.3561853167640539|3.079888688796004|-1.3873387347451147|1|0|False|1|1
56983|4-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-4-oxo-2-sulfobutanoic acid|CCCCc1nnc(NC(=O)CC(C(=O)O)S(=O)(=O)O)s1|21|337.379|0.5503|146.54999999999998|7|3|0.6|8|1|1|21|2|0.582669716001705|0.350291283838449|3.001181306736145|-1.4200510787108382|1|0|False|1|1
56985|1-methoxy-1,4-dioxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butane-2-sulfonic acid|CCCc1nnc(NC(=O)CC(C(=O)OC)S(=O)(=O)O)s1|21|337.379|0.2485999999999998|135.54999999999998|8|2|0.6|7|1|1|21|2|0.533571421480038|0.3588509767092935|3.035220592450429|-1.4401820859746477|1|0|False|1|1
56987|4-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-1-methoxy-1,4-dioxobutane-2-sulfonic acid|CCCCc1nnc(NC(=O)CC(C(=O)OC)S(=O)(=O)O)s1|22|351.406|0.6387000000000003|135.54999999999998|8|2|0.6363636363636364|8|1|1|22|2|0.5142272851847878|0.3548239345433312|3.0103998309744338|-1.372526015167164|1|0|False|1|1
56989|1-(methylamino)-1,4-dioxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butane-2-sulfonic acid|CNC(=O)C(CC(=O)Nc1nnc(C(C)C)s1)S(=O)(=O)O|21|336.39500000000004|-0.0075000000000001|138.35|7|3|0.6|6|1|1|21|2|0.6210145609928741|0.36642876096994|3.2053573207221584|-1.463320787498262|1|0|False|1|1
56991|1-(methylamino)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1,4-dioxobutane-2-sulfonic acid|CNC(=O)C(CC(=O)Nc1nnc(CC(C)C)s1)S(=O)(=O)O|22|350.422|0.0675999999999996|138.35|7|3|0.6363636363636364|7|1|1|22|2|0.5912886313829285|0.3712413629282993|3.1946240408382103|-1.4237952330380137|1|0|False|1|1
56994|4-bromo-1-phenyl-1,4-dihydroisochromen-3-one|O=C1OC(c2ccccc2)c2ccccc2C1Br|18|303.155|3.7688000000000015|26.3|2|0|0.1333333333333333|1|3|2|18|4|0.5919616625753985|0.2813310779743829|3.137425920692513|0.398154737829111|1|0|False|1|1
56997|trimethyl-[2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]azanium|C[N+](C)(C)CC(=O)NN=Cc1ccc([N+](=O)[O-])o1|18|255.254|0.3441000000000003|97.74|5|1|0.4|5|1|1|18|0|0.354877919256839|0.4859083664610495|2.886124079838069|-1.6669084702544887|1|0|False|1|1
56998|8-(3-methoxypropylamino)-1,3,7-trimethylpurine-2,6-dione|COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C|20|281.31600000000003|-0.5808999999999993|83.08000000000001|8|1|0.5833333333333334|5|2|2|20|0|0.7413490670356602|0.513310460011377|2.4629029748786166|-1.369041304951195|1|0|False|1|1
56999|4-bromo-1-methyl-1,4-dihydroisochromen-3-one|CC1OC(=O)C(Br)c2ccccc21|13|241.084|2.740400000000001|26.3|2|0|0.3|0|2|1|13|4|0.515270166195975|0.1774811569847429|3.469634564236051|0.7207538021554002|1|0|False|1|1
57000|3-benzyl-1-ethyl-4-phenylimidazolidin-2-one|CCN1CC(c2ccccc2)N(Cc2ccccc2)C1=O|21|280.37100000000004|3.685400000000003|23.55|1|0|0.2777777777777778|4|3|2|21|2|0.8376222950094768|0.2733457625475358|2.4763139044662825|-0.7287246358610857|1|0|False|1|1
57001|3-benzyl-4-phenyl-1-propan-2-ylimidazolidin-2-one|CC(C)N1CC(c2ccccc2)N(Cc2ccccc2)C1=O|22|294.398|4.073900000000004|23.55|1|0|0.3157894736842105|4|3|2|22|2|0.8333729585802174|0.2778325590212745|2.581837417117105|-0.7645682462663317|1|0|False|1|1
57005|diethyl-[2-[(3-propoxyphenyl)carbamoyloxy]ethyl]azanium;chloride|CCCOc1cccc(NC(=O)OCC[NH+](CC)CC)c1|21|295.403|1.9486|52.0|3|2|0.5625|9|1|1|21|0|0.73194475716241|0.3697601423877715|3.0822037247346463|-1.0918104803726003|1|0|False|1|1
57014|[2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-diethylazanium;chloride|CC[NH+](CC)C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1|29|388.53100000000006|4.027700000000003|30.74|2|1|0.2692307692307692|9|3|3|29|2|0.5612849010466002|0.4496927944623484|3.301360300132892|-0.2029712417110885|1|0|False|1|1
57021|2-[bis(4-fluorophenyl)methoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1|21|292.349|2.2153|13.670000000000002|1|1|0.2941176470588235|6|2|2|21|0|0.861695454412932|0.3000027921109718|2.902959396181842|-0.4447729174480905|1|0|False|1|1
57022|2-[bis(4-fluorophenyl)methoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1|21|291.341|3.6324000000000014|12.47|2|0|0.2941176470588235|6|2|2|21|0|0.8055426212765434|0.2985802082453723|1.993961742987581|-0.8286243781944714|1|0|False|1|1
57023|2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl-dimethylazanium;chloride|C[NH+](C)CCOC(c1ccc(F)cc1)c1ccc(Br)cc1|21|353.255|2.838700000000001|13.670000000000002|1|1|0.2941176470588235|6|2|2|21|2|0.8433349865867633|0.3210239454110222|3.376659077270694|-0.6352365782904714|1|0|False|1|1
57024|2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]-N,N-dimethylethanamine|CN(C)CCOC(c1ccc(F)cc1)c1ccc(Br)cc1|21|352.247|4.255800000000003|12.47|2|0|0.2941176470588235|6|2|2|21|2|0.7705066457036249|0.3178627191773718|2.4676614240764305|-1.0190880390368524|1|0|False|1|1
57030|6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid|Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O|28|375.3740000000001|5.853620000000004|50.19|2|1|0.0434782608695652|3|4|4|28|0|0.4883408069110823|0.4773975870793553|2.0596192291806776|-0.9036449478565216|0|0|False|1|1
57032|N-butyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine|CCCCNC1CCc2c(ncn2CC)C1|16|221.348|2.1500000000000004|29.85|3|1|0.7692307692307693|5|2|1|16|2|0.7721226645642736|0.3399526115580701|3.168264924194112|-1.0489066005661811|1|0|False|1|1
57033|N-phenyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine|c1ccc(NC2CCc3nc[nH]c3C2)cc1|16|213.284|2.3791|40.71|2|2|0.3076923076923077|2|3|2|16|2|0.8037533209164265|0.3656291069209425|2.8428563539599985|-1.0376535058055998|1|0|False|1|1
57035|N-cyclopentyl-1-ethyl-N-methyl-4,5,6,7-tetrahydrobenzimidazol-5-amine|CCn1cnc2c1CCC(N(C)C1CCCC1)C2|18|247.386|2.6347000000000005|21.06|3|0|0.8|3|3|1|18|2|0.8184903261008516|0.2521946214814347|3.39457707679293|-1.112932481115022|1|0|False|1|1
57037|N-cyclopentyl-1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-amine|CCn1cnc2c1CCC(NC1CCCC1)C2|17|233.35899999999995|2.2925000000000004|29.85|3|1|0.7857142857142857|3|3|1|17|2|0.8678481638929704|0.3192637799168912|3.202633960452223|-1.0845705197881998|1|0|False|1|1
57047|6,10-dimethyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-5-amine|Cc1c(N)cnc2c1nc1c(C)cccn12|16|212.256|2.08154|56.21|4|1|0.1666666666666666|0|3|3|16|0|0.6203478922077159|0.5433611278941709|2.720108475348331|-1.3531454481687877|1|0|False|1|1
57055|5-methoxy-3-methyl-2-nitro-1-benzofuran|COc1ccc2oc([N+](=O)[O-])c(C)c2c1|15|207.185|2.6580200000000005|65.51|4|0|0.2|2|2|2|15|0|0.5604472620195382|0.4777256281438065|2.3444310550140486|-0.4491490096011067|1|0|False|1|1
57060|(1R,2R)-1,2-dihydrochrysene-1,2,9-triol|Oc1ccc2ccc3c4c(ccc3c2c1)C(O)C(O)C=C4|21|278.307|3.1197000000000017|60.69|3|3|0.1111111111111111|0|4|3|21|4|0.553649419328305|0.4725777658972517|3.31568228081324|1.4490253537781237|1|0|False|1|1
57061|2-(chrysen-6-ylmethylamino)-2-methylpropane-1,3-diol;methanesulfonic acid|CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12|26|345.4420000000001|3.9791000000000016|52.49|3|3|0.217391304347826|5|4|4|26|0|0.4796640027949444|0.5714159770145228|2.301452874079045|0.1310754173469|1|0|False|1|1
57062|2-(chrysen-6-ylmethylamino)-2-methylpropane-1,3-diol|CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12|26|345.4420000000001|3.9791000000000016|52.49|3|3|0.217391304347826|5|4|4|26|0|0.4796640027949444|0.5714159770145228|2.301452874079045|0.1310754173469|1|0|False|1|1
57064|7-methyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1ccc2c(c1)C(=O)C(CN1CCCCC1)CCO2|20|273.3759999999999|3.062320000000001|29.540000000000003|3|0|0.5882352941176471|2|3|1|20|2|0.8291344026825413|0.2601497585334199|2.6845172747988606|-0.324307155998015|1|0|False|1|1
57066|7-methyl-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1ccc2c(c1)C(=O)C(CN1CCOCC1)CCO2|20|275.348|1.90862|38.77|4|0|0.5625|2|3|1|20|2|0.8262257478809094|0.3196109203384042|2.7626931368678243|-0.53457029247601|1|0|False|1|1
57067|7-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride|Cc1ccc2c(c1)C(=O)C(CN1CCN(C)CC1)CCO2|21|288.391|1.82382|32.78|4|0|0.5882352941176471|2|3|1|21|2|0.8309506222316532|0.3102905179677678|2.753196691351528|-0.4342468217283904|1|0|False|1|1
57068|7-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1ccc2c(c1)C(=O)C(CN1CCN(C)CC1)CCO2|21|288.391|1.82382|32.78|4|0|0.5882352941176471|2|3|1|21|2|0.8309506222316532|0.3102905179677678|2.753196691351528|-0.4342468217283904|1|0|False|1|1
57070|7-methyl-4-[(4-methylpiperidin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1ccc2c(c1)C(=O)C(CN1CCC(C)CC1)CCO2|21|287.403|3.308320000000002|29.540000000000003|3|0|0.6111111111111112|2|3|1|21|2|0.8355430875709324|0.264552227527001|2.762718229813066|-0.3792945798005524|1|0|False|1|1
57072|7-methyl-4-[(3-methylpiperidin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1ccc2c(c1)C(=O)C(CN1CCCC(C)C1)CCO2|21|287.403|3.308320000000002|29.540000000000003|3|0|0.6111111111111112|2|3|1|21|4|0.8355430875709324|0.264552227527001|3.063176896197856|-0.3243201201656428|1|0|False|1|1
57073|7-methyl-4-[(4-phenylpiperidin-1-ium-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one;chloride|Cc1ccc2c(c1)C(=O)C(C[NH+]1CCC(c3ccccc3)CC1)CCO2|26|350.4820000000002|3.038920000000001|30.74|2|1|0.4347826086956521|3|4|2|26|2|0.9223534718857204|0.4220087825233535|3.756614139330388|0.0396822234006077|1|0|False|1|1
57074|7-methyl-4-[(4-phenylpiperidin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1ccc2c(c1)C(=O)C(CN1CCC(c3ccccc3)CC1)CCO2|26|349.47400000000016|4.456020000000003|29.540000000000003|3|0|0.4347826086956521|3|4|2|26|2|0.8194626820122851|0.4314733003059192|2.7005333700996186|-0.3620755211750461|1|0|False|1|1
57076|7,8-dimethyl-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1cc2c(cc1C)C(=O)C(CN1CCCCC1)CCO2|21|287.403|3.3707400000000023|29.540000000000003|3|0|0.6111111111111112|2|3|1|21|2|0.8349773972943706|0.2646428213532732|2.8009174605822977|-0.0528824444853285|1|0|False|1|1
57078|7,8-dimethyl-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1cc2c(cc1C)C(=O)C(CN1CCOCC1)CCO2|21|289.375|2.21704|38.77|4|0|0.5882352941176471|2|3|1|21|2|0.8366058196797417|0.3260121078151078|2.8764874605822968|-0.2531330506548476|1|0|False|1|1
57079|7,8-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride|Cc1cc2c(cc1C)C(=O)C(CN1CCN(C)CC1)CCO2|22|302.41800000000006|2.1322400000000004|32.78|4|0|0.6111111111111112|2|3|1|22|2|0.8377437097655469|0.3165202206984057|2.86577580775872|-0.1701623395694455|1|0|False|1|1
57080|7,8-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1cc2c(cc1C)C(=O)C(CN1CCN(C)CC1)CCO2|22|302.41800000000006|2.1322400000000004|32.78|4|0|0.6111111111111112|2|3|1|22|2|0.8377437097655469|0.3165202206984057|2.86577580775872|-0.1701623395694455|1|0|False|1|1
57082|7-methoxy-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one|COc1ccc2c(c1)C(=O)C(CN1CCCCC1)CCO2|21|289.375|2.762500000000001|38.77|4|0|0.5882352941176471|3|3|1|21|2|0.8574469936217725|0.354333450869485|2.671465228552032|-0.1785145473052524|1|0|False|1|1
57086|4-(azepan-1-ylmethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one|Cc1ccc2c(c1)C(=O)C(CN1CCCCCC1)CCO2|21|287.403|3.452420000000002|29.540000000000003|3|0|0.6111111111111112|2|3|1|21|2|0.8341029333417943|0.264752842551494|2.680869263860986|-0.3088639580933476|1|0|False|1|1
57087|[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-diethylazanium;chloride|CC[NH+](CC)Cc1nc(-c2ccc(Cl)cc2)no1|18|266.752|1.8147|43.36|3|1|0.3846153846153846|5|2|2|18|0|0.8977399087731379|0.5504031223845368|3.22915931739463|-1.71016209761455|1|0|False|1|1
57088|N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethylethanamine|CCN(CC)Cc1nc(-c2ccc(Cl)cc2)no1|18|265.744|3.2318000000000016|42.16|4|0|0.3846153846153846|5|2|2|18|0|0.8323826265725442|0.5401722686188387|1.978064294770196|-2.4767786623381616|1|0|False|1|1
57093|diethyl-[2-[2-hydroxy-2-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C(O)(c1ccccc1)c1ccc2c(c1)CCCC2|28|382.5240000000003|2.269200000000001|50.97|3|2|0.4583333333333333|8|3|2|28|2|0.6889165544203805|0.6383798550929298|3.631551577120483|-0.3096275799628464|1|0|False|1|1
57096|N,N'-bis[(5-nitrofuran-2-yl)methylideneamino]oxamide|O=C(NN=Cc1ccc([N+](=O)[O-])o1)C(=O)NN=Cc1ccc([N+](=O)[O-])o1|26|364.2300000000001|0.2893999999999999|195.48|10|2|0.0|6|2|2|26|0|0.3153208078550831|0.3369445317807245|2.866367951002124|-1.2639376242977307|0|0|False|1|1
57098|5-[(2-ethylquinazolin-4-yl)oxymethyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione|CCc1nc(OCc2nn(CN3CCN(c4ccccc4)CC3)c(=S)o2)c2ccccc2n1|33|462.5790000000002|4.069890000000004|72.45000000000002|9|0|0.3333333333333333|7|5|4|33|0|0.3807666626036274|0.4599625002332153|2.660681965302958|-1.957545930057294|1|1|False|1|1
57099|5-[(2-ethylquinazolin-4-yl)oxymethyl]-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione|CCc1nc(OCc2nn(CN3CCN(c4ccc(C)cc4)CC3)c(=S)o2)c2ccccc2n1|34|476.6060000000002|4.378310000000004|72.45000000000002|9|0|0.36|7|5|4|34|0|0.3640912090781596|0.4614410822314393|2.7026286448705683|-2.001263718820786|1|1|True|1|1
57100|3-(morpholin-4-ylmethyl)-5-[(2-propylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thione|CCCc1nc(OCc2nn(CN3CCOCC3)c(=S)o2)c2ccccc2n1|28|401.492|2.969990000000001|78.44000000000001|9|0|0.4736842105263157|7|4|3|28|0|0.5593300152278239|0.5023731165320421|2.763533623461912|-2.049504507015668|1|0|False|1|1
57101|3-(piperidin-1-ylmethyl)-5-[(2-propylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thione|CCCc1nc(OCc2nn(CN3CCCCC3)c(=S)o2)c2ccccc2n1|28|399.52|4.123690000000003|69.21000000000001|8|0|0.5|7|4|3|28|0|0.5534783003900747|0.5702260239070084|2.708238501510692|-1.870624440935636|1|0|False|1|1
57102|3-[(4-phenylpiperazin-1-yl)methyl]-5-[(2-propylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thione|CCCc1nc(OCc2nn(CN3CCN(c4ccccc4)CC3)c(=S)o2)c2ccccc2n1|34|476.60600000000017|4.459990000000004|72.45000000000002|9|0|0.36|8|5|4|34|0|0.3453098494743536|0.4461828125410528|2.68161355396148|-1.8698221791229324|1|1|False|1|1
57103|3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-propylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thione|CCCc1nc(OCc2nn(CN3CCN(c4ccc(C)cc4)CC3)c(=S)o2)c2ccccc2n1|35|490.6330000000002|4.768410000000005|72.45000000000002|9|0|0.3846153846153846|8|5|4|35|0|0.3272539825542332|0.4467408324318021|2.723671981341365|-1.9147972810913056|1|1|True|1|1
57104|5-[(2-methylquinazolin-4-yl)oxymethyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione|Cc1nc(OCc2nn(CN3CCOCC3)c(=S)o2)c2ccccc2n1|26|373.4380000000001|2.3259100000000004|78.44000000000001|9|0|0.4117647058823529|5|4|3|26|0|0.630744477941692|0.4855507630791633|2.7123612708401783|-2.116768005499758|1|0|False|1|1
57105|3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-methylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thione|Cc1ccc(N2CCN(Cn3nc(COc4nc(C)nc5ccccc45)oc3=S)CC2)cc1|33|462.5790000000002|4.124330000000003|72.45|9|0|0.3333333333333333|6|5|4|33|0|0.3963444358482259|0.460972084344792|2.65127181462889|-1.9504955313092327|1|1|True|1|1
57106|5-[(2-ethylquinazolin-4-yl)oxymethyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione|CCc1nc(OCc2nn(CN3CCOCC3)c(=S)o2)c2ccccc2n1|27|387.465|2.5798900000000007|78.44000000000001|9|0|0.4444444444444444|6|4|3|27|0|0.5974044512688624|0.4966055747380301|2.756599769043476|-2.1633773258573963|1|0|False|1|1
57107|5-[(2-ethylquinazolin-4-yl)oxymethyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione|CCc1nc(OCc2nn(CN3CCCCC3)c(=S)o2)c2ccccc2n1|27|385.493|3.733590000000003|69.21000000000001|8|0|0.4736842105263157|6|4|3|27|0|0.5988289484314503|0.5650200919926209|2.6992048323346154|-1.977872072144771|1|0|False|1|1
57109|6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid|CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O|36|498.5720000000003|5.156200000000006|119.36|7|2|0.4642857142857143|13|3|2|36|2|0.2872119628271126|0.5135529183705989|3.1885854111518928|0.3599449396826777|0|0|False|1|1
57111|9-[2-(diethylamino)-3-ethoxypropoxy]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one|CCOCC(COc1c2oc(C)cc2c(O)c2c(=O)ccoc12)N(CC)CC|28|389.4480000000002|3.6789200000000015|85.28|7|1|0.4761904761904761|9|3|3|28|2|0.5973848588595735|0.6618785222723704|3.661384580079063|0.5733893514695332|1|0|False|1|1
57112|4-[4-(4-tert-butylphenyl)-2-hydroxybutoxy]benzoic acid|CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)cc1|25|342.435|4.054800000000003|66.76|3|2|0.3809523809523809|7|2|2|25|2|0.7963191904276977|0.6794480273915378|2.352207818801686|-0.2153947852857667|1|0|False|1|1
57115|N-(2-bromoethyl)naphthalene-1-carboxamide|O=C(NCCBr)c1cccc2ccccc12|16|278.14900000000006|2.964500000000001|29.1|1|1|0.1538461538461538|3|2|2|16|0|0.8591691871004213|0.3220942380052851|1.765647137555689|-0.9665072067662872|1|0|False|1|1
57116|3-(5-methoxy-1H-indol-3-yl)butan-2-ylazanium;chloride|COc1ccc2[nH]cc(C(C)C(C)[NH3+])c2c1|16|219.308|1.9104|52.66|1|2|0.3846153846153846|3|2|2|16|4|0.8136890483989496|0.3514443498079903|3.4892674154496834|-0.1906225783660374|1|0|False|1|1
57117|3-(5-methoxy-1H-indol-3-yl)butan-2-amine|COc1ccc2[nH]cc(C(C)C(C)N)c2c1|16|218.3|2.6272|51.04|2|2|0.3846153846153846|3|2|2|16|4|0.8316637327441467|0.4216895405741299|2.927573009855278|-0.0480741623570062|1|0|False|1|1
57118|2-N'-(1-phenylpropan-2-yl)ethanedihydrazide|CC(Cc1ccccc1)NNC(=O)C(=O)NN|17|236.275|-0.7716999999999987|96.25|4|4|0.2727272727272727|4|1|1|17|2|0.2387414070129214|0.3126820700097925|2.769629554560243|-0.8525550814536118|1|0|False|1|1
57120|3,3-dimethyl-6-(trifluoromethyl)-4,7-dihydro-2H-indolo[2,3-c]quinolin-7-ium-1-one;chloride|CC1(C)CC(=O)c2c(nc(C(F)(F)F)c3c2-c2ccccc2[NH2+]3)C1|24|333.333|3.762500000000003|46.57|2|1|0.3333333333333333|0|4|2|24|0|0.6368161486564161|0.3827446310822889|3.647930006787221|-0.4123751764797834|1|0|False|1|1
57122|6-ethyl-3,3-dimethyl-4,7-dihydro-2H-indolo[2,3-c]quinolin-7-ium-1-one;chloride|CCc1nc2c(c3c1[NH2+]c1ccccc1-3)C(=O)CC(C)(C)C2|22|293.39000000000004|3.3061000000000025|46.57|2|1|0.3684210526315789|1|4|2|22|0|0.699706478578002|0.3822177025721938|3.6114010246805535|-0.2436243618506272|1|0|False|1|1
57124|(4-methoxyphenyl)methyl-[(5-methyl-1,2-oxazole-3-carbonyl)amino]azanium;chloride|COc1ccc(C[NH2+]NC(=O)c2cc(C)on2)cc1|19|262.289|0.4000199999999999|80.97|4|2|0.2307692307692307|5|2|2|19|0|0.4641107742503984|0.6911312808416109|3.0323591999347723|-1.308114974911884|1|0|False|1|1
57125|N'-[(4-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-3-carbohydrazide|COc1ccc(CNNC(=O)c2cc(C)on2)cc1|19|261.281|1.42622|76.39|5|2|0.2307692307692307|5|2|2|19|0|0.7960979342497391|0.7328524350005209|2.085287405062978|-1.7590636839993048|1|0|False|1|1
57126|[3-chloro-4-[3-(dimethylamino)propoxy]-5-methoxyphenyl]azanium;chloride|COc1cc([NH3+])cc(Cl)c1OCCCN(C)C|17|259.75699999999995|1.5524999999999998|49.34000000000001|3|1|0.5|6|1|1|17|0|0.789003707610355|0.4012347768791098|2.8684578861883825|-0.728553994074153|1|0|False|1|1
57127|3-chloro-4-[3-(dimethylamino)propoxy]-5-methoxyaniline|COc1cc(N)cc(Cl)c1OCCCN(C)C|17|258.749|2.2613000000000003|47.720000000000006|4|1|0.5|6|1|1|17|0|0.6281523694221974|0.4669553531828079|2.069591999900757|-0.8854122566450764|1|0|False|1|1
57128|[(5-methyl-1,2-oxazole-3-carbonyl)amino]-(2-phenylethyl)azanium;chloride|Cc1cc(C(=O)N[NH2+]CCc2ccccc2)no1|18|246.29|0.4339199999999998|71.74000000000001|3|2|0.2307692307692307|5|2|2|18|0|0.3477497770097988|0.5848375873561587|3.044669863861737|-1.3747867573658443|1|0|False|1|1
57129|5-methyl-N'-(2-phenylethyl)-1,2-oxazole-3-carbohydrazide|Cc1cc(C(=O)NNCCc2ccccc2)no1|18|245.282|1.4601199999999996|67.16|4|2|0.2307692307692307|5|2|2|18|0|0.6179105683964189|0.6901722452036607|2.084375189305524|-1.7700627071058443|1|0|False|1|1
57130|diethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium;chloride|CC[NH+](CC)Cc1nc(-c2ccccc2)no1|17|232.307|1.1612999999999998|43.36|3|1|0.3846153846153846|5|2|2|17|0|0.8409995528427635|0.5239996003224371|3.2029230967542137|-1.5161416613254644|1|0|False|1|1
57131|N-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine|CCN(CC)Cc1nc(-c2ccccc2)no1|17|231.29900000000004|2.5784|42.16|4|0|0.3846153846153846|5|2|2|17|0|0.7928043134743801|0.5179962332227822|1.9007629711655163|-2.327853318091641|1|0|False|1|1
57136|(1R,2R)-5-methyl-1,2-dihydrochrysene-1,2-diol|Cc1cc2ccccc2c2ccc3c(c12)C=CC(O)C3O|21|276.335|3.7225200000000034|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6142795458989966|0.3870607903061246|3.295526896197856|1.1852775096229902|1|0|False|1|1
57137|(1R,2R)-11-methyl-1,2-dihydrochrysene-1,2-diol|Cc1cc2c(c3ccc4ccccc4c13)C=CC(O)C2O|21|276.335|3.7225200000000034|40.46|2|2|0.1578947368421052|0|4|3|21|4|0.6142795458989966|0.3870607903061246|3.3135245885055484|1.0837697912008473|1|0|False|1|1
57139|(3S,5R,6R,7S)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol|Cc1cc2ccccc2c2ccc3c(c12)C1OC1C(O)C3O|22|292.334|3.149220000000004|52.99|3|2|0.2631578947368421|0|5|3|22|8|0.4941691551560917|0.5152624138137218|3.656752154399268|1.4191244947240362|1|0|False|1|1
57140|(3R,5S,6R,7S)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol|Cc1cc2ccccc2c2ccc3c(c12)C1OC1C(O)C3O|22|292.334|3.149220000000004|52.99|3|2|0.2631578947368421|0|5|3|22|8|0.4941691551560917|0.5152624138137218|3.656752154399268|1.4191244947240362|1|0|False|1|1
57141|N-[[(5S)-3-(4-methylsulfinylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide|CC(=O)NCC1CN(c2ccc(S(C)=O)cc2)C(=O)O1|20|296.34800000000007|0.8852999999999998|75.71000000000001|4|1|0.3846153846153846|4|2|1|20|4|0.8948750440873554|0.4950217733723171|3.1801986515767044|-1.1757326564601898|1|0|False|1|1
57147|(4R)-4-[2-[di(propan-2-yl)amino]ethyl]-1-methyl-4-phenyl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-3-one|CC1=NC(=O)C(CCN(C(C)C)C(C)C)(c2ccccc2)C2CCCCN12|27|369.55300000000017|4.246400000000004|35.910000000000004|3|0|0.6521739130434783|6|3|1|27|4|0.7520847810532693|0.3553902203358888|3.657089545296016|-0.2961890609451222|1|0|False|1|1
57148|5-nitroso-2-[2-(7-oxocyclohepta-1,3,5-trien-1-yl)hydrazinyl]cyclohepta-2,4,6-trien-1-one|O=Nc1ccc(NNc2cccccc2=O)c(=O)cc1|20|269.26|2.2439|87.63|6|2|0.0|4|2|2|20|0|0.656159327215497|0.679126486519949|2.651612151666741|-0.563368177984495|1|0|False|1|1
57151|4-butan-2-yl-1,5-dimethyl-2-phenylpyrazol-3-one|CCC(C)c1c(C)n(C)n(-c2ccccc2)c1=O|18|244.338|2.997920000000001|26.93|3|0|0.4|3|2|2|18|2|0.8150384246651973|0.3761488508361839|2.677957429407348|-0.9980963351231832|1|0|False|1|1
57153|9-[3-(4-methoxypiperidin-1-yl)propyl]carbazole|COC1CCN(CCCn2c3ccccc3c3ccccc32)CC1|24|322.45200000000017|4.295400000000003|17.4|3|0|0.4285714285714285|5|4|3|24|0|0.6968122849791828|0.4439231867890591|2.0122156858968427|-0.7494111584417374|1|0|False|1|1
57154|N-(1-thiophen-2-ylheptylideneamino)pyridine-4-carboxamide|CCCCCCC(=NNC(=O)c1ccncc1)c1cccs1|22|315.442|4.247600000000003|54.35|4|1|0.3529411764705882|8|2|2|22|0|0.4496673047822234|0.7071641971158438|2.311323597571372|-1.5357995674367182|1|0|False|1|1
57155|N-(1-thiophen-2-ylheptylideneamino)pyridine-3-carboxamide|CCCCCCC(=NNC(=O)c1cccnc1)c1cccs1|22|315.442|4.247600000000003|54.35|4|1|0.3529411764705882|8|2|2|22|0|0.4496673047822234|0.7071641971158438|2.3001103764175266|-1.5995787673848094|1|0|False|1|1
57158|(4-hydroxy-3,5-dipropylphenyl)methyl-dimethylazanium;chloride|CCCc1cc(C[NH+](C)C)cc(CCC)c1O|17|236.379|1.9416999999999995|24.67|1|2|0.6|6|1|1|17|0|0.775018488457126|0.2291025545883549|3.426861230669987|0.5248996792988647|1|0|False|1|1
57159|4-[(dimethylamino)methyl]-2,6-dipropylphenol|CCCc1cc(CN(C)C)cc(CCC)c1O|17|235.37099999999995|3.3588000000000027|23.47|2|1|0.6|6|1|1|17|0|0.8169874328589787|0.2717503068879112|2.2638294580947367|-0.0946158553767235|1|0|False|1|1
57160|2-[3-(diethylamino)propoxy]-1-phenylethanol|CCN(CC)CCCOCC(O)c1ccccc1|18|251.37000000000003|2.4685000000000006|32.7|3|1|0.6|9|1|1|18|2|0.6843699957839924|0.3115901005016581|2.435889537635255|-0.6992386403163816|1|0|False|1|1
57161|4-amino-N-(2-ethyl-6-propan-2-ylphenyl)benzamide|CCc1cccc(C(C)C)c1NC(=O)c1ccc(N)cc1|21|282.387|4.206900000000002|55.120000000000005|2|2|0.2777777777777778|4|2|2|21|0|0.8253878862540973|0.4887979533261414|1.872951577991852|-0.9481338547420476|1|0|False|1|1
57175|(3R,5S,6S,7S)-19-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol|Cc1cc2ccccc2c2ccc3c(c12)C1OC1C(O)C3O|22|292.334|3.149220000000004|52.99|3|2|0.2631578947368421|0|5|3|22|8|0.4941691551560917|0.5152624138137218|3.656752154399268|1.4191244947240362|1|0|False|1|1
57176|(3R,5S,6R,7S)-10-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol|Cc1cc2c(c3ccc4ccccc4c13)C1OC1C(O)C2O|22|292.334|3.149220000000003|52.99|3|2|0.2631578947368421|0|5|3|22|8|0.4941691551560917|0.5152624138137218|3.667310396157508|1.3957128165951724|1|0|False|1|1
57177|2-N'-(1-phenylpropan-2-yl)-1-N'-propan-2-ylethanedihydrazide|CC(C)NNC(=O)C(=O)NNC(C)Cc1ccccc1|20|278.356|0.2676000000000016|82.25999999999999|4|4|0.4285714285714285|6|1|1|20|2|0.4445113577564082|0.3521386725453008|2.9849220830940126|-0.6036921200377451|1|0|False|1|1
57180|1-[(3,4-dimethylphenyl)methoxy]ethyl-trimethylazanium;iodide|Cc1ccc(COC(C)[N+](C)(C)C)cc1C|16|222.352|2.872240000000001|9.23|1|0|0.5714285714285714|4|1|1|16|2|0.5620625027268205|0.1458676423899399|3.0384295682457125|-0.4391136282879624|1|0|False|1|1
57181|1-[(3,4-dimethylphenyl)methoxy]ethyl-trimethylazanium|Cc1ccc(COC(C)[N+](C)(C)C)cc1C|16|222.352|2.872240000000001|9.23|1|0|0.5714285714285714|4|1|1|16|2|0.5620625027268205|0.1458676423899399|3.0384295682457125|-0.4391136282879624|1|0|False|1|1
57188|2-(N-acetyl-2-ethoxyanilino)-N,N-dimethylacetamide|CCOc1ccccc1N(CC(=O)N(C)C)C(C)=O|19|264.32499999999993|1.5264|49.85|3|0|0.4285714285714285|5|1|1|19|0|0.8100043980778806|0.3361519690368188|2.164642608682888|-1.439558015707447|1|0|False|1|1
57189|[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]-dimethylazanium;chloride|CCOC(=O)c1ccc(NC(=O)C(C)[NH+](C)C)cc1|19|265.333|0.3348000000000004|59.84|3|2|0.4285714285714285|5|1|1|19|2|0.75457093947037|0.4123282719568354|3.116132104941614|-0.8001564570214|1|0|False|1|1
57191|9-benzyl-3-phenoxy-9-azabicyclo[3.3.1]nonane|c1ccc(CN2C3CCCC2CC(Oc2ccccc2)C3)cc1|23|307.43700000000007|4.651100000000004|12.47|2|0|0.4285714285714285|4|4|2|23|4|0.8148938759049766|0.2945043651429078|3.3648621773480167|-0.2564282167083043|1|0|False|1|1
57192|N-methoxy-N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)acetamide|CON(C)C(=O)COc1cc(C(C)C)ccc1C|18|251.326|2.5170200000000005|38.77|3|0|0.5|5|1|1|18|0|0.7547461684952396|0.3154920106523292|2.169429849068837|-1.1544892370022333|1|0|False|1|1
57193|N-methoxy-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide|CON(C)C(=O)COc1cc(C)ccc1C(C)C|18|251.326|2.5170200000000005|38.77|3|0|0.5|5|1|1|18|0|0.7547461684952396|0.3154920106523292|2.1876086952226856|-1.2086452918367112|1|0|False|1|1
57196|6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15),12-heptaen-5-one|O=c1[nH]cc2ccc3cccc4ccc1c2c34|17|219.243|3.2723000000000013|32.86|1|1|0.0|0|4|4|17|0|0.4522182940038763|0.2516133406886017|2.2168570433790187|0.0790996425892882|1|0|False|1|1
57203|3-(3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]imidazolidine-2,4-dione|COc1ccccc1C=C1NC(=O)N(c2cccc(Cl)c2)C1=O|23|328.75500000000005|3.445900000000002|58.64|3|1|0.0588235294117647|3|3|2|23|0|0.6932373365166719|0.5949149558213316|2.086233974157267|-1.428617822144774|1|0|False|1|1
57209|3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione|COc1ccc(C=C2NC(=O)N(c3cccc(Cl)c3)C2=O)cc1|23|328.75500000000005|3.4459000000000017|58.64|3|1|0.0588235294117647|3|3|2|23|0|0.6932373365166719|0.5949149558213316|2.039242258180934|-1.3234535487792656|1|0|False|1|1
57226|2-[(4-aminobenzoyl)amino]ethyl-diethyl-methylazanium;bromide|CC[N+](C)(CC)CCNC(=O)c1ccc(N)cc1|18|250.366|1.4849999999999997|55.120000000000005|2|2|0.5|6|1|1|18|0|0.5934038165974711|0.3367192790474339|2.3836653474989795|-0.4625851022747166|1|0|False|1|1
57227|2-[(4-aminobenzoyl)amino]ethyl-diethyl-methylazanium|CC[N+](C)(CC)CCNC(=O)c1ccc(N)cc1|18|250.366|1.4849999999999997|55.120000000000005|2|2|0.5|6|1|1|18|0|0.5934038165974711|0.3367192790474339|2.3836653474989795|-0.4625851022747166|1|0|False|1|1
57229|2-(diethylamino)-N-[[5-[[2-(diethylamino)acetyl]amino]-2-octoxyphenyl]methyl]acetamide|CCCCCCCCOc1ccc(NC(=O)CN(CC)CC)cc1CNC(=O)CN(CC)CC|34|476.7060000000004|4.664200000000004|73.91|5|2|0.7037037037037037|19|1|1|34|0|0.2840681973545862|0.4683108227817092|2.3813312138805056|-1.1373727635189297|1|0|False|1|1
57231|2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ium-2-ylpropyl)-1,3,4-oxadiazole;chloride|Clc1ccc(-c2nnc(CCCC3CCC[NH2+]3)o2)cc1|20|292.79|2.4384999999999994|55.53|3|1|0.4666666666666667|5|3|2|20|2|0.920737145103385|0.6070966869995456|3.717041030587199|-1.2618762617668602|1|0|False|1|1
57232|2-(4-chlorophenyl)-5-(3-pyrrolidin-2-ylpropyl)-1,3,4-oxadiazole|Clc1ccc(-c2nnc(CCCC3CCCN3)o2)cc1|20|291.782|3.464700000000001|50.95|4|1|0.4666666666666667|5|3|2|20|2|0.9163441328677616|0.6961945179433258|2.717534120548086|-0.9229126482775448|1|0|False|1|1
57234|1-hydroxy-2-oxo-2-(4-phenoxyphenyl)ethanesulfonic acid|O=C(c1ccc(Oc2ccccc2)cc1)C(O)S(=O)(=O)O|21|308.3110000000001|1.8677999999999992|100.9|5|2|0.0714285714285714|5|2|2|21|2|0.645688945273896|0.755543012757953|2.4473076993090874|-0.151424631876238|1|0|False|1|1
57235|1-[10-(3-morpholin-4-ylpropyl)phenothiazin-2-yl]butan-1-one|CCCC(=O)c1ccc2c(c1)N(CCCN1CCOCC1)c1ccccc1S2|28|396.5560000000001|4.994400000000005|32.78|5|0|0.4347826086956521|7|4|2|28|0|0.6155576531817731|0.6021034751582306|2.3521306215857383|-1.240970181302386|1|0|False|1|1
57236|4-oxo-4-(1-phenylpentoxy)but-2-enoic acid|CCCCC(OC(=O)C=CC(=O)O)c1ccccc1|19|262.305|3.101900000000001|63.60000000000001|3|1|0.3333333333333333|7|1|1|19|2|0.6054710286872713|0.4320792207045163|2.5639070217007696|0.6648964001261632|1|0|False|1|1
57238|[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-diethylazanium;chloride|CCOC(=O)c1ccc(NC(=O)C[NH+](CC)CC)cc1|20|279.36|0.7264999999999999|59.84|3|2|0.4666666666666667|7|1|1|20|0|0.7233381746364992|0.4251694113814162|2.901650061125702|-0.8493965800262548|1|0|False|1|1
57240|2-(N-acetyl-4-ethoxyanilino)-N,N-dimethylpropanamide|CCOc1ccc(N(C(C)=O)C(C)C(=O)N(C)C)cc1|20|278.352|1.9149|49.85|3|0|0.4666666666666667|5|1|1|20|2|0.8264616077933064|0.3436775288626589|2.664011319140984|-1.109510991612115|1|0|False|1|1
57241|2-(1,2,3,4-tetrahydroquinolin-6-yl)ethene-1,1,2-tricarbonitrile|N#CC(C#N)=C(C#N)c1ccc2c(c1)CCCN2|18|234.262|2.36904|83.4|4|1|0.2142857142857142|1|2|1|18|0|0.7558619807478282|0.3880081424184053|2.9851900866253995|0.0528102956630222|1|0|True|1|1
57242|(5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine|CCCN1CCCC2Cc3nc(N)ncc3CC21|18|246.358|1.648|55.040000000000006|4|1|0.7142857142857143|2|3|1|18|4|0.8617780810446125|0.4014457086172344|3.4280593526451755|-0.0322537506982055|1|0|False|1|1
57244|N-[(1-methylpiperidin-3-yl)methyl]-N-phenylacetamide|CC(=O)N(CC1CCCN(C)C1)c1ccccc1|18|246.354|2.3813000000000004|23.550000000000004|2|0|0.5333333333333333|3|2|1|18|2|0.8172609286387404|0.2100059199972355|2.544323926775528|-1.2342473066367383|1|0|False|1|1
57251|[2-(2,6-diethylanilino)-2-oxoethyl]-diethylazanium;chloride|CCc1cccc(CC)c1NC(=O)C[NH+](CC)CC|19|263.405|1.6745999999999996|33.54|1|2|0.5625|7|1|1|19|0|0.7707739250499819|0.2518674944158032|3.242061961275997|-0.7475568922488525|1|0|False|1|1
57252|2-(diethylamino)-N-(2,6-diethylphenyl)acetamide|CCc1cccc(CC)c1NC(=O)CN(CC)CC|19|262.39699999999993|3.091700000000001|32.34|2|1|0.5625|7|1|1|19|0|0.8186847931348139|0.3002535392237976|1.9870039731103155|-1.4922849671022738|1|0|False|1|1
57253|(1R,2R)-10-nitro-1,2-dihydroanthracene-1,2-diol|O=[N+]([O-])c1c2c(cc3ccccc13)C(O)C(O)C=C2|19|257.245|2.1691|83.60000000000001|4|2|0.1428571428571428|1|3|2|19|4|0.6054017591155579|0.5673846308006081|3.5346148027444846|0.7822019764359315|1|0|False|1|1
57256|1,3,4-trichloro-2-methoxy-5-(2,4,6-trichlorophenoxy)benzene|COc1c(Cl)cc(Oc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1Cl|21|406.90700000000015|7.4079000000000015|18.46|2|0|0.0769230769230769|3|2|2|21|0|0.4938583900925941|0.3253054602559688|2.3471636753772245|-0.3731398747787905|0|0|False|1|1
57257|1,2,3-trichloro-4-methoxy-5-(2,4,6-trichlorophenoxy)benzene|COc1c(Oc2c(Cl)cc(Cl)cc2Cl)cc(Cl)c(Cl)c1Cl|21|406.90700000000015|7.407900000000001|18.46|2|0|0.0769230769230769|3|2|2|21|0|0.4938583900925941|0.3253054602559688|2.342908455597005|-0.4105153082107905|0|0|False|1|1
57258|1,2,3,5-tetrachloro-4-(2,3,5-trichloro-4-methoxyphenoxy)benzene|COc1c(Cl)cc(Oc2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1Cl|22|441.3520000000002|8.061300000000001|18.46|2|0|0.0769230769230769|3|2|2|22|0|0.3543120707864511|0.3267205679297522|2.590799484507711|-0.2560819123333454|0|0|False|1|1
57259|4-(diethylamino)-N-(3-ethylphenyl)butanamide|CCc1cccc(NC(=O)CCCN(CC)CC)c1|19|262.3969999999999|3.3095000000000017|32.34|2|1|0.5625|8|1|1|19|0|0.7792639520071454|0.2906988398588145|1.7883006126101488|-1.6661943681553586|1|0|False|1|1
57260|[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]-diethylazanium;chloride|CCOC(=O)c1ccc(NC(=O)C(C)[NH+](CC)CC)cc1|21|293.387|1.1149999999999998|59.84|3|2|0.5|7|1|1|21|2|0.7405969815859046|0.435417379503049|3.309485962606588|-0.7411573974443618|1|0|False|1|1
57262|butyl-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]azanium;chloride|CCCC[NH2+]C(C)C(=O)Nc1ccc(C(=O)OCC)cc1|21|293.387|1.5537999999999992|72.01|3|2|0.5|8|1|1|21|2|0.5641092081579281|0.4345528162961434|3.171927062704313|-0.7232090658381713|1|0|False|1|1
57263|2-(N-acetyl-4-ethoxyanilino)-N,N-diethylacetamide|CCOc1ccc(N(CC(=O)N(CC)CC)C(C)=O)cc1|21|292.379|2.3066000000000004|49.85|3|0|0.5|7|1|1|21|0|0.7746065230885523|0.3531674172648313|2.0862096123350025|-1.552101670113038|1|0|False|1|1
57264|2-[[4-[(2,2-dichloroacetyl)amino]benzoyl]amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1|22|347.266|1.0832999999999997|62.64|2|3|0.4666666666666667|8|1|1|22|0|0.6166191913612566|0.3306469220530934|3.146065664879064|-0.8722665911872632|1|0|False|1|1
57265|4-[(2,2-dichloroacetyl)amino]-N-[2-(diethylamino)ethyl]benzamide|CCN(CC)CCNC(=O)c1ccc(NC(=O)C(Cl)Cl)cc1|22|346.25800000000004|2.5004|61.440000000000005|3|2|0.4666666666666667|8|1|1|22|0|0.7112846701399996|0.4565724750587597|2.0342933571867583|-1.4699415657863546|1|0|False|1|1
57267|5-chloro-3-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide|CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O|23|340.8510000000001|2.830700000000001|61.8|4|2|0.5882352941176471|6|2|1|23|2|0.83558269268002|0.5493425095917032|2.9323351515855016|-0.7131999655243738|1|0|False|1|1
57268|diethyl-[2-(2-phenylethylcarbamoyloxy)ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)NCCc1ccccc1|19|265.377|0.8800000000000008|42.77|2|2|0.5333333333333333|8|1|1|19|0|0.7325961876594248|0.3061929205814211|3.0484335589091325|-0.4824820551866316|1|0|False|1|1
57270|2-(4-acetamido-2-bromo-6-ethoxyphenoxy)ethyl-diethylazanium;chloride|CCOc1cc(NC(C)=O)cc(Br)c1OCC[NH+](CC)CC|22|374.2990000000002|2.1097|52.0|3|2|0.5625|9|1|1|22|0|0.6963210281164878|0.3999080344286457|3.290301049494449|-0.9662775651746588|1|0|False|1|1
57271|N-[3-bromo-4-[2-(diethylamino)ethoxy]-5-ethoxyphenyl]acetamide|CCOc1cc(NC(C)=O)cc(Br)c1OCCN(CC)CC|22|373.2910000000002|3.5268000000000024|50.8|4|1|0.5625|9|1|1|22|0|0.719684689296483|0.4614489085432067|2.1733156648790644|-1.5394300529823866|1|0|False|1|1
57272|N-(8-ethoxyquinolin-5-yl)sulfonyldecanamide|CCCCCCCCCC(=O)NS(=O)(=O)c1ccc(OCC)c2ncccc12|28|406.5480000000002|4.579100000000004|85.36|5|1|0.5238095238095238|12|2|2|28|0|0.5215705696611384|0.6327836966948226|2.238432666376392|-0.8972722377622607|1|0|False|1|1
57275|2-(5-chloro-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide|Cc1ccc(Cl)cc1NC(C(=O)NCCN(C)C)c1ccccc1|24|345.8740000000001|3.479420000000002|44.370000000000005|3|2|0.3157894736842105|7|2|2|24|2|0.8071226435792462|0.6238191907358605|2.455713142417988|-1.5893194001162838|1|0|False|1|1
57276|2-[(2,2-diphenylacetyl)-(pyridin-2-ylmethyl)amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(Cc1ccccn1)C(=O)C(c1ccccc1)c1ccccc1|30|402.5620000000001|3.1670000000000016|37.64|2|1|0.3076923076923077|10|3|3|30|0|0.5656546664152511|0.4249638415672119|2.9896480380432298|-1.0011723248578268|1|0|False|1|1
57277|N-[2-(diethylamino)ethyl]-2,2-diphenyl-N-(pyridin-2-ylmethyl)acetamide|CCN(CC)CCN(Cc1ccccn1)C(=O)C(c1ccccc1)c1ccccc1|30|401.5540000000001|4.584100000000004|36.44|3|0|0.3076923076923077|10|3|3|30|0|0.4987387964488707|0.4348131175108815|2.231529735655963|-1.369299098560827|1|0|False|1|1
57278|2-[(2,2-diphenylacetyl)-(pyridin-3-ylmethyl)amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(Cc1cccnc1)C(=O)C(c1ccccc1)c1ccccc1|30|402.5620000000001|3.1670000000000016|37.64|2|1|0.3076923076923077|10|3|3|30|0|0.5656546664152511|0.4249638415672119|2.971523900112196|-0.88758659190296|1|0|False|1|1
57279|N-[2-(diethylamino)ethyl]-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide|CCN(CC)CCN(Cc1cccnc1)C(=O)C(c1ccccc1)c1ccccc1|30|401.5540000000001|4.584100000000005|36.44|3|0|0.3076923076923077|10|3|3|30|0|0.4987387964488707|0.4348131175108815|2.213405597724929|-1.2557133656059598|1|0|False|1|1
57280|2-[(2,2-diphenylacetyl)-(pyridin-4-ylmethyl)amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(Cc1ccncc1)C(=O)C(c1ccccc1)c1ccccc1|30|402.5620000000001|3.1670000000000016|37.64|2|1|0.3076923076923077|10|3|3|30|0|0.5656546664152511|0.4249638415672119|2.9807769505100747|-0.7760012650720866|1|0|False|1|1
57281|N-[2-(diethylamino)ethyl]-2,2-diphenyl-N-(pyridin-4-ylmethyl)acetamide|CCN(CC)CCN(Cc1ccncc1)C(=O)C(c1ccccc1)c1ccccc1|30|401.5540000000001|4.584100000000004|36.44|3|0|0.3076923076923077|10|3|3|30|0|0.4987387964488707|0.4348131175108815|2.222658648122806|-1.144128038775087|1|0|False|1|1
57282|diethyl-[2-[methyl(3-phenylpropyl)amino]-2-oxoethyl]azanium;chloride|CC[NH+](CC)CC(=O)N(C)CCCc1ccccc1|19|263.405|1.0023000000000002|24.75|1|1|0.5625|8|1|1|19|0|0.7435257160692438|0.2207455384470743|3.092151120592732|-0.7321316562874315|1|0|False|1|1
57283|2-(diethylamino)-N-methyl-N-(3-phenylpropyl)acetamide|CCN(CC)CC(=O)N(C)CCCc1ccccc1|19|262.39699999999993|2.4194000000000004|23.550000000000004|2|0|0.5625|8|1|1|19|0|0.7181140887647433|0.2247172797177418|1.9241914689236448|-1.3712762555771685|1|0|False|1|1
57284|diethyl-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]azanium;chloride|CC[NH+](CC)CC(=O)N(C)CCOc1ccc(C)cc1|20|279.40399999999994|0.7569200000000007|33.980000000000004|2|1|0.5625|8|1|1|20|0|0.7620586292355174|0.2885432924327584|3.093794396790038|-1.10027694550729|1|0|False|1|1
57285|2-(diethylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide|CCN(CC)CC(=O)N(C)CCOc1ccc(C)cc1|20|278.396|2.17402|32.78|3|0|0.5625|8|1|1|20|0|0.7304312697562696|0.3017093317983014|1.968306005181649|-1.7074643148325404|1|0|False|1|1
57286|diethyl-[2-[methyl-[1-(2-methylphenoxy)propan-2-yl]amino]-2-oxoethyl]azanium;chloride|CC[NH+](CC)CC(=O)N(C)C(C)COc1ccccc1C|21|293.43100000000004|1.1454200000000003|33.980000000000004|2|1|0.5882352941176471|8|1|1|21|2|0.7799045121116651|0.2954854489615267|3.717619565845455|-0.6998347266165698|1|0|False|1|1
57287|2-(diethylamino)-N-methyl-N-[1-(2-methylphenoxy)propan-2-yl]acetamide|CCN(CC)CC(=O)N(C)C(C)COc1ccccc1C|21|292.423|2.56252|32.78|3|0|0.5882352941176471|8|1|1|21|2|0.7380338011821039|0.3078089308138349|2.645086772323189|-1.2337540437734276|1|0|False|1|1
57288|[2-[1-(2,4-dimethylphenoxy)propan-2-yl-methylamino]-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)N(C)C(C)COc1ccc(C)cc1C|22|307.458|1.4538399999999998|33.980000000000004|2|1|0.6111111111111112|8|1|1|22|2|0.7887041452373093|0.3018382196543107|3.7367150852117215|-0.7504998081362712|1|0|False|1|1
57289|2-(diethylamino)-N-[1-(2,4-dimethylphenoxy)propan-2-yl]-N-methylacetamide|CCN(CC)CC(=O)N(C)C(C)COc1ccc(C)cc1C|22|306.45000000000005|2.870940000000001|32.78|3|0|0.6111111111111112|8|1|1|22|2|0.7401832773106348|0.3133787002932427|2.700539335537666|-1.2601500654223623|1|0|False|1|1
57290|diethyl-[2-oxo-2-(1-phenoxypropan-2-ylamino)ethyl]azanium;chloride|CC[NH+](CC)CC(=O)NC(C)COc1ccccc1|19|265.377|0.494800000000001|42.77|2|2|0.5333333333333333|8|1|1|19|2|0.7184500539595551|0.3034971794924553|3.532811230699318|-0.8460749716173825|1|0|False|1|1
57291|2-(diethylamino)-N-(1-phenoxypropan-2-yl)acetamide|CCN(CC)CC(=O)NC(C)COc1ccccc1|19|264.369|1.9118999999999988|41.57000000000001|3|1|0.5333333333333333|8|1|1|19|2|0.7796191275298919|0.3748995336906296|2.3234803163306683|-1.5669374941202776|1|0|False|1|1
57294|(1-cyclohexyl-3,4-dimethyl-2,6-dioxopyrimidin-5-yl)-[2-(dimethylamino)acetyl]azanium;bromide|Cc1c([NH2+]C(=O)CN(C)C)c(=O)n(C2CCCCC2)c(=O)n1C|23|323.41700000000003|-0.3562799999999986|80.92000000000002|6|1|0.6875|4|2|1|23|0|0.8206941300865099|0.4793241326977403|3.4052067704924447|-0.7094343067273521|1|0|False|1|1
57295|N-(1-cyclohexyl-3,4-dimethyl-2,6-dioxopyrimidin-5-yl)-2-(dimethylamino)acetamide|Cc1c(NC(=O)CN(C)C)c(=O)n(C2CCCCC2)c(=O)n1C|23|322.40900000000005|0.8607200000000002|76.34|6|1|0.6875|4|2|1|23|0|0.8919059715849399|0.4928864642553195|2.510372279177308|-1.2138343138159176|1|0|False|1|1
57296|2-(dimethylamino)-N-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)acetamide|Cc1c(NC(=O)CN(C)C)c(=O)n(C)c(=O)n1C|18|254.29|-1.107479999999999|76.34|6|1|0.5454545454545454|3|1|1|18|0|0.7420334364548972|0.4166008159298061|2.370370275490244|-1.386403657501089|1|0|False|1|1
57300|3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid|CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1|29|387.523|5.701700000000006|32.7|3|1|0.2307692307692307|8|3|3|29|0|0.5032041717093814|0.6285598667047863|2.199105700019836|-0.2279870208486172|0|0|False|1|1
57306|N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]acetamide|CCCN(CC)CC(=O)Nc1c(C)cccc1C|18|248.37|2.973840000000001|32.34|2|1|0.5333333333333333|6|1|1|18|0|0.8391106791093165|0.2960909466214409|1.870244311392229|-1.9211953749850448|1|0|False|1|1
57309|N-ethoxy-N-ethyl-2-(2-methyl-5-propan-2-ylphenoxy)acetamide|CCON(CC)C(=O)COc1cc(C(C)C)ccc1C|20|279.38|3.297220000000002|38.77|3|0|0.5625|7|1|1|20|0|0.7188393039888252|0.3294449739936088|2.468849128724772|-0.8668946066475598|1|0|False|1|1
57310|N-ethoxy-N-ethyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide|CCON(CC)C(=O)COc1cc(C)ccc1C(C)C|20|279.38|3.297220000000002|38.77|3|0|0.5625|7|1|1|20|0|0.7188393039888252|0.3294449739936088|2.4850081030837465|-0.9156350559985904|1|0|False|1|1
57311|N-[2-(hydroxyamino)-2-oxoethyl]-3,4-dimethoxybenzamide|COc1ccc(C(=O)NCC(=O)NO)cc1OC|18|254.242|-0.0610000000000001|96.89|5|3|0.2727272727272727|5|1|1|18|0|0.5049416855183658|0.4417745088429021|1.7815582831347712|-0.7260680891329889|1|0|False|1|1
57315|2-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-1-ium-4-ylidene]-2-phenylacetonitrile;chloride|N#CC(=C1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1)c1ccccc1|27|363.4560000000001|3.444680000000002|45.3|2|1|0.3043478260869565|6|3|2|27|0|0.6311500590344565|0.5144748125449354|3.364833062429737|-0.5760035165785186|1|0|False|1|1
57316|2-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-ylidene]-2-phenylacetonitrile|N#CC(=C1CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccccc1|27|362.4480000000001|4.861780000000005|44.1|3|0|0.3043478260869565|6|3|2|27|0|0.5443003387712502|0.5261782121498504|2.3247401630214544|-0.9909229812724072|1|0|False|1|1
57319|2-(1-chloro-2,2,3,3,4,4-hexafluorocyclobutyl)-1-phenylethanone|O=C(CC1(Cl)C(F)(F)C(F)(F)C1(F)F)c1ccccc1|20|316.628|4.156500000000002|17.07|1|0|0.4166666666666667|3|2|1|20|0|0.4648339708898909|0.1782485317556839|3.0908255587050464|-0.1945872793277001|1|0|False|1|1
57320|1-imidazol-1-yl-2-[4-(2-imidazol-1-ylacetyl)-2,3,5,6-tetramethylphenyl]ethanone|Cc1c(C)c(C(=O)Cn2ccnc2)c(C)c(C)c1CC(=O)n1ccnc1|26|350.422|3.079080000000001|69.78|6|0|0.3|5|3|3|26|0|0.6631939928613918|0.6967917469195859|2.947131412540584|-0.6294223545061116|1|0|False|1|1
57323|9-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9-pentaene|c1ccc(C2=NCCc3c[nH]c4cccc2c34)cc1|19|246.31300000000005|3.5614000000000017|28.15|1|1|0.1176470588235294|1|4|3|19|0|0.6797775189113555|0.2940214335267269|2.347299955670268|0.4342494192647105|1|0|False|1|1
57324|2-nitro-4-(3-nitrophenyl)phenol|O=[N+]([O-])c1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1|19|260.205|2.8756000000000013|106.51000000000002|5|1|0.0|3|2|2|19|0|0.6739654421543468|0.6562416541612763|1.9740019021043973|-0.8914110972080527|1|0|False|1|1
57325|3-(7,8-dichloro-2,4-dioxobenzo[g]pteridin-10-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21|24|369.23200000000014|0.4259999999999993|85.08|5|2|0.3333333333333333|4|3|1|24|0|0.6534437692840513|0.5498314754049219|3.4889992375564525|-0.7047406659978664|1|0|False|1|1
57326|7,8-dichloro-10-[3-(dimethylamino)propyl]benzo[g]pteridine-2,4-dione|CN(C)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21|24|368.2240000000001|1.8431|83.88000000000001|6|1|0.3333333333333333|4|3|1|24|0|0.7108605915543256|0.5229137839432509|2.631976859934074|-1.0925633046114085|1|0|False|1|1
57327|6-amino-2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid|NCCCCC(NC1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O|26|363.4140000000001|0.5907999999999999|132.95999999999998|5|4|0.5|9|2|1|26|4|0.4719465500504121|0.3102403684121859|3.0733762267678086|-0.0241270717568461|1|0|False|1|1
57330|6-nitro-4,5-dihydrobenzo[a]pyrene|O=[N+]([O-])c1c2c3c(ccc4cccc(c43)CC2)c2ccccc12|23|299.329|5.153000000000003|43.14|2|0|0.1|1|5|4|23|0|0.2768762511791364|0.3091970710236588|2.4334084296902514|-0.1025501529051|0|0|False|1|1
57332|3-methylnaphtho[1,2-e]indol-10-ol|Cn1ccc2c3c(ccc4ccc(O)cc43)ccc21|19|247.297|4.190300000000002|25.16|2|1|0.0588235294117647|0|4|4|19|0|0.4629862852938187|0.2926883944136808|2.163158034433607|0.1686691543139368|1|0|False|1|1
57333|1-methyl-2,3-dihydro-1H-naphtho[1,2-e]indol-5-ol|CC1CNc2cc(O)c3ccc4ccccc4c3c21|19|249.313|4.227600000000002|32.26|2|2|0.1764705882352941|0|4|3|19|2|0.5843318252205825|0.3554325059452478|2.968126839618701|0.7368793274556632|1|0|False|1|1
57334|7-hydroxy-1-(2-piperidin-1-ylpropyl)-3,4-dihydroquinolin-2-one|CC(CN1C(=O)CCc2ccc(O)cc21)N1CCCCC1|21|288.3910000000001|2.5458000000000007|43.78000000000001|3|1|0.5882352941176471|3|3|1|21|2|0.9293134357811534|0.3742436353803816|2.8430213067361443|-0.5552370197311143|1|0|False|1|1
57338|7-chloro-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid|O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O|23|335.69300000000004|3.6205000000000016|59.3|3|1|0.0|2|3|3|23|0|0.7778076591266185|0.6115097466734383|2.157746366380428|-1.1573994986121827|1|0|False|1|1
57340|2-naphthalen-2-yloxyethylhydrazine|NNCCOc1ccc2ccccc2c1|15|202.257|1.6819000000000002|47.28|3|2|0.1666666666666666|4|2|2|15|0|0.4502846333018185|0.5189778258458628|1.8709645873353864|-0.64326593592534|1|0|False|1|1
57341|1-N',2-N'-bis(2-methylphenyl)ethanedihydrazide|Cc1ccccc1NNC(=O)C(=O)NNc1ccccc1C|22|298.34600000000006|1.88984|82.25999999999999|4|4|0.125|4|2|2|22|0|0.5130369794935989|0.5088031153021988|2.120753133861694|-0.974221851034082|1|0|False|1|1
57342|6-hydroxy-1-(2-piperidin-1-ylethyl)-3,4-dihydroquinolin-2-one|O=C1CCc2cc(O)ccc2N1CCN1CCCCC1|20|274.364|2.1573|43.78|3|1|0.5625|3|3|1|20|0|0.9182809778712232|0.366794355553787|2.1356810473808263|-0.8022020373117551|1|0|False|1|1
57343|7-hydroxy-1-(2-piperidin-1-ylethyl)-3,4-dihydroquinolin-2-one|O=C1CCc2ccc(O)cc2N1CCN1CCCCC1|20|274.364|2.1573|43.78|3|1|0.5625|3|3|1|20|0|0.9182809778712232|0.366794355553787|2.185615530139448|-0.6606674469208549|1|0|False|1|1
57347|4-fluoro-N-[2-[4-[(2S)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide|O=C(NCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1|30|415.4650000000002|1.5097999999999998|74.27000000000001|6|2|0.4090909090909091|6|4|2|30|2|0.7452628517606495|0.7980559527640997|2.794102302596542|-0.9680233323626002|1|0|False|1|1
57350|1-(9H-fluoren-2-yl)-2-imidazol-1-ylethanone|O=C(Cn1ccnc1)c1ccc2c(c1)Cc1ccccc1-2|21|274.323|3.337200000000002|34.89|3|0|0.1111111111111111|3|4|3|21|0|0.5370081686732909|0.455594515947805|2.2056145881741056|-1.019729822664662|1|0|False|1|1
57351|1-[10-(3-piperidin-1-ylpropyl)phenothiazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN1CCCCC1)c1ccccc1S2|26|366.53|5.367900000000005|23.550000000000004|4|0|0.4090909090909091|5|4|2|26|0|0.6640235867311994|0.5217179983817452|2.203178072459611|-1.2014268430810042|0|0|False|1|1
57356|2-[(4-amino-2-butoxybenzoyl)amino]ethyl-diethylazanium;chloride|CCCCOc1cc(N)ccc1C(=O)NCC[NH+](CC)CC|22|308.44600000000014|1.102200000000001|68.78999999999999|3|3|0.5882352941176471|10|1|1|22|0|0.4477798299509992|0.3134563539455737|3.166590696404916|-0.7640018987966909|1|0|False|1|1
57357|4-amino-2-butoxy-N-[2-(diethylamino)ethyl]benzamide|CCCCOc1cc(N)ccc1C(=O)NCCN(CC)CC|22|307.4380000000001|2.519300000000001|67.58999999999999|4|2|0.5882352941176471|10|1|1|22|0|0.5147044009017202|0.4106107885721575|2.0730441642485467|-1.3616768733957814|1|0|False|1|1
57364|3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid|O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1|28|374.4840000000001|4.978100000000005|56.33|2|2|0.2916666666666667|7|4|3|28|0|0.5736805766648384|0.6100294720706204|2.2965906591091905|-0.3226616294487999|1|0|False|1|1
57366|5-(4-methoxyphenyl)-5-methyl-3-(morpholin-4-ium-4-ylmethyl)imidazolidine-2,4-dione;chloride|COc1ccc(C2(C)NC(=O)N(C[NH+]3CCOCC3)C2=O)cc1|23|320.369|-0.6651999999999982|72.31|4|2|0.5|4|3|1|23|2|0.7223343808446921|0.4959817993267861|3.87821917525414|-0.7873324873626217|1|0|False|1|1
57367|5-(4-methoxyphenyl)-5-methyl-3-(morpholin-4-ylmethyl)imidazolidine-2,4-dione|COc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1|23|319.36100000000005|0.7518999999999998|71.11000000000001|5|1|0.5|4|3|1|23|2|0.8294924701259986|0.5228898814649394|2.619003080579583|-1.4630526518471436|1|0|False|1|1
57368|5-(4-ethoxyphenyl)-5-methyl-3-(morpholin-4-ium-4-ylmethyl)imidazolidine-2,4-dione;chloride|CCOc1ccc(C2(C)NC(=O)N(C[NH+]3CCOCC3)C2=O)cc1|24|334.3960000000001|-0.2750999999999983|72.31|4|2|0.5294117647058824|5|3|1|24|2|0.7270816754060141|0.519783002318139|3.858074336447839|-0.9965086271159708|1|0|False|1|1
57369|5-(4-ethoxyphenyl)-5-methyl-3-(morpholin-4-ylmethyl)imidazolidine-2,4-dione|CCOc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1|24|333.3880000000001|1.142|71.11000000000001|5|1|0.5294117647058824|5|3|1|24|2|0.818472756688688|0.548236537636766|2.654411893008925|-1.6440737847469709|1|0|False|1|1
57370|5-methyl-3-(morpholin-4-ium-4-ylmethyl)-5-(4-propoxyphenyl)imidazolidine-2,4-dione;chloride|CCCOc1ccc(C2(C)NC(=O)N(C[NH+]3CCOCC3)C2=O)cc1|25|348.4230000000001|0.1150000000000015|72.31|4|2|0.5555555555555556|6|3|1|25|2|0.7163344913094057|0.5360172121614792|3.844543256175092|-0.927875911132212|1|0|False|1|1
57371|5-methyl-3-(morpholin-4-ylmethyl)-5-(4-propoxyphenyl)imidazolidine-2,4-dione|CCCOc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1|25|347.4150000000001|1.5320999999999998|71.11000000000001|5|1|0.5555555555555556|6|3|1|25|2|0.7904900734645601|0.5648740157703037|2.691739789219511|-1.549538462457972|1|0|False|1|1
57372|5-methyl-3-(morpholin-4-ium-4-ylmethyl)-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione;chloride|CC(C)Oc1ccc(C2(C)NC(=O)N(C[NH+]3CCOCC3)C2=O)cc1|25|348.4230000000001|0.1134000000000017|72.31|4|2|0.5555555555555556|5|3|1|25|2|0.7413670947008916|0.531504387330759|3.912991230172925|-0.962875654959152|1|0|False|1|1
57373|5-methyl-3-(morpholin-4-ylmethyl)-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione|CC(C)Oc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1|25|347.41500000000013|1.5304999999999995|71.11000000000001|5|1|0.5555555555555556|5|3|1|25|2|0.8181793469207546|0.5601218198321802|2.7437191422608365|-1.5845382062849118|1|0|False|1|1
57374|5-(4-butoxyphenyl)-5-methyl-3-(morpholin-4-ium-4-ylmethyl)imidazolidine-2,4-dione;chloride|CCCCOc1ccc(C2(C)NC(=O)N(C[NH+]3CCOCC3)C2=O)cc1|26|362.45000000000016|0.5051000000000012|72.31|4|2|0.5789473684210527|7|3|1|26|2|0.5475183543151333|0.5467074343340613|3.798521749572209|-0.84110342659355|1|0|False|1|1
57375|5-(4-butoxyphenyl)-5-methyl-3-(morpholin-4-ylmethyl)imidazolidine-2,4-dione|CCCCOc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1|26|361.4420000000002|1.9222|71.11000000000001|5|1|0.5789473684210527|7|3|1|26|2|0.593462775124095|0.5749223328646551|2.692453558304017|-1.438855879791396|1|0|False|1|1
57376|5-methyl-5-[4-(2-methylpropoxy)phenyl]-3-(morpholin-4-ium-4-ylmethyl)imidazolidine-2,4-dione;chloride|CC(C)COc1ccc(C2(C)NC(=O)N(C[NH+]3CCOCC3)C2=O)cc1|26|362.45000000000016|0.3610000000000015|72.31|4|2|0.5789473684210527|6|3|1|26|2|0.7171333259332413|0.5460071454597433|3.8785976815632095|-0.8477674151898758|1|0|False|1|1
57377|5-methyl-5-[4-(2-methylpropoxy)phenyl]-3-(morpholin-4-ylmethyl)imidazolidine-2,4-dione|CC(C)COc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1|26|361.4420000000002|1.7780999999999998|71.11000000000001|5|1|0.5789473684210527|6|3|1|26|2|0.7823005173168526|0.574726734070757|2.757377871236549|-1.4455198683877222|1|0|False|1|1
57378|5-methyl-3-(morpholin-4-ium-4-ylmethyl)-5-(4-pentoxyphenyl)imidazolidine-2,4-dione;chloride|CCCCCOc1ccc(C2(C)NC(=O)N(C[NH+]3CCOCC3)C2=O)cc1|27|376.4770000000002|0.8952000000000016|72.31|4|2|0.6|8|3|1|27|2|0.522272261005057|0.5396985581268575|3.766434427362775|-0.7550015073466296|1|0|False|1|1
57379|5-methyl-3-(morpholin-4-ylmethyl)-5-(4-pentoxyphenyl)imidazolidine-2,4-dione|CCCCCOc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1|27|375.4690000000002|2.3123000000000005|71.11000000000001|5|1|0.6|8|3|1|27|2|0.5576912815451728|0.5657461077190622|2.7034598019881493|-1.3306149807964072|1|0|False|1|1
57380|5-methyl-5-[4-(3-methylbutoxy)phenyl]-3-(morpholin-4-ium-4-ylmethyl)imidazolidine-2,4-dione;chloride|CC(C)CCOc1ccc(C2(C)NC(=O)N(C[NH+]3CCOCC3)C2=O)cc1|27|376.4770000000002|0.7511000000000012|72.31|4|2|0.6|7|3|1|27|2|0.6892121215560937|0.5563847312544837|3.848771745307987|-0.7688103843249926|1|0|False|1|1
57381|5-methyl-5-[4-(3-methylbutoxy)phenyl]-3-(morpholin-4-ylmethyl)imidazolidine-2,4-dione|CC(C)CCOc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1|27|375.4690000000002|2.1682|71.11000000000001|5|1|0.6|7|3|1|27|2|0.7398197314231918|0.5840022043048041|2.7718106117047494|-1.3444238577747702|1|0|False|1|1
57382|5-(4-methoxyphenyl)-5-methyl-1,3-bis(morpholin-4-ylmethyl)imidazolidine-2,4-dione|COc1ccc(C2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1|30|418.4940000000002|0.7540000000000016|74.79|7|0|0.6190476190476191|6|4|1|30|2|0.6314945314570095|0.4098470228274217|3.167627193102988|-0.7790930727512765|1|0|False|1|1
57383|5-(4-ethoxyphenyl)-5-methyl-1,3-bis(morpholin-4-ylmethyl)imidazolidine-2,4-dione|CCOc1ccc(C2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1|31|432.5210000000002|1.1441000000000012|74.79|7|0|0.6363636363636364|7|4|1|31|2|0.59847880180499|0.4155615352967906|3.191942988869206|-0.9413016781929452|1|0|False|1|1
57384|5-methyl-1,3-bis(morpholin-4-ylmethyl)-5-(4-propoxyphenyl)imidazolidine-2,4-dione|CCCOc1ccc(C2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1|32|446.5480000000003|1.534200000000001|74.79|7|0|0.6521739130434783|8|4|1|32|2|0.5609126174188863|0.4073725601856998|3.218584545756767|-0.8894075859844781|1|0|False|1|1
57385|5-methyl-1,3-bis(morpholin-4-ylmethyl)-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione|CC(C)Oc1ccc(C2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1|32|446.54800000000034|1.532600000000001|74.79|7|0|0.6521739130434783|7|4|1|32|2|0.5883043689616159|0.4213277547841785|3.2620189975925573|-0.9167511358492748|1|0|False|1|1
57386|5-(4-butoxyphenyl)-5-methyl-1,3-bis(morpholin-4-ylmethyl)imidazolidine-2,4-dione|CCCCOc1ccc(C2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1|33|460.57500000000033|1.9243000000000008|74.79|7|0|0.6666666666666666|9|4|1|33|2|0.4117571515225818|0.3662580416616989|3.2174937519450086|-0.8222070928675846|1|0|False|1|1
57387|5-methyl-5-[4-(2-methylpropoxy)phenyl]-1,3-bis(morpholin-4-ylmethyl)imidazolidine-2,4-dione|CC(C)COc1ccc(C2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1|33|460.57500000000033|1.780200000000001|74.79|7|0|0.6666666666666666|8|4|1|33|2|0.5476773301055364|0.4110187610732969|3.2712164567430104|-0.827457508125296|1|0|False|1|1
57388|5-methyl-1,3-bis(morpholin-4-ylmethyl)-5-(4-pentoxyphenyl)imidazolidine-2,4-dione|CCCCCOc1ccc(C2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1|34|474.6020000000004|2.314400000000001|74.79|7|0|0.68|10|4|1|34|2|0.3805663812991465|0.329879396075019|3.224706298350224|-0.7543878138693237|1|0|False|1|1
57389|5-methyl-5-[4-(3-methylbutoxy)phenyl]-1,3-bis(morpholin-4-ylmethyl)imidazolidine-2,4-dione|CC(C)CCOc1ccc(C2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1|34|474.6020000000004|2.170300000000002|74.79|7|0|0.68|9|4|1|34|2|0.5080087313904156|0.3686953010820679|3.2814039095755234|-0.7653536867639059|1|0|False|1|1
57390|1,3-dimethyl-6-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]pyrimidine-2,4-dione|Cn1c(NN=Cc2ccc([N+](=O)[O-])o2)cc(=O)n(C)c1=O|21|293.23900000000003|0.0311999999999998|124.67|9|1|0.1818181818181818|4|2|2|21|0|0.4814306243181447|0.4179442924621716|2.858268721646745|-1.663033671369181|1|0|False|1|1
57391|6-(2,3-dichlorophenyl)-3-imino-2-propan-2-yl-1,2,4-triazin-5-amine;hydrochloride|CC(C)n1nc(-c2cccc(Cl)c2Cl)c(N)nc1=N|19|298.177|2.89447|80.58000000000001|5|2|0.25|2|2|2|19|0|0.8941500949212057|0.6661432787317224|2.811124961624065|-1.0495862911337|1|0|False|1|1
57392|6-(2,3-dichlorophenyl)-3-imino-2-propan-2-yl-1,2,4-triazin-5-amine|CC(C)n1nc(-c2cccc(Cl)c2Cl)c(N)nc1=N|19|298.177|2.89447|80.58000000000001|5|2|0.25|2|2|2|19|0|0.8941500949212057|0.6661432787317224|2.811124961624065|-1.0495862911337|1|0|False|1|1
57400|11-(4-phenylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline;dihydrochloride|c1ccc(N2CCN(c3c4c(nc5ccccc35)CCCCC4)CC2)cc1|27|357.50100000000026|4.830300000000004|19.37|3|0|0.375|2|5|3|27|0|0.6124659423532315|0.4027287373728198|2.112944765256824|-0.9945776874663704|1|0|False|1|1
57401|11-(4-phenylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline|c1ccc(N2CCN(c3c4c(nc5ccccc35)CCCCC4)CC2)cc1|27|357.50100000000026|4.830300000000004|19.37|3|0|0.375|2|5|3|27|0|0.6124659423532315|0.4027287373728198|2.112944765256824|-0.9945776874663704|1|0|False|1|1
57410|3,5-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide|CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC|22|436.14400000000006|3.1399000000000017|61.80000000000001|4|2|0.5333333333333333|5|2|1|22|2|0.7452142875074256|0.585337631700803|2.9974802742599618|-0.4278408172957819|1|0|False|1|1
57411|5-bromo-3-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid|CCc1cc(Br)c(OC)c(C(=O)NCC2CCCN2CC)c1O|23|385.30200000000025|2.9398000000000013|61.8|4|2|0.5882352941176471|6|2|1|23|2|0.7906890813545286|0.5714310962347433|2.992264821915171|-0.4127538138321566|1|0|False|1|1
57412|5-bromo-3-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide|CCc1cc(Br)c(OC)c(C(=O)NCC2CCCN2CC)c1O|23|385.30200000000025|2.9398000000000013|61.8|4|2|0.5882352941176471|6|2|1|23|2|0.7906890813545286|0.5714310962347433|2.992264821915171|-0.4127538138321566|1|0|False|1|1
57424|2-[(4-butoxyphenyl)-phenylmethoxy]-N,N-dimethylethanamine|CCCCOc1ccc(C(OCCN(C)C)c2ccccc2)cc1|24|327.468|4.533100000000005|21.700000000000003|3|0|0.4285714285714285|10|2|2|24|2|0.5983455025786778|0.3287018149941312|2.402923834775597|-0.6295098613772873|1|0|False|1|1
57427|[3-bromo-4-[2-(diethylamino)ethoxy]-5-ethoxyphenyl]azanium;chloride|CCOc1cc([NH3+])cc(Br)c1OCCN(CC)CC|19|332.2620000000001|2.4418000000000006|49.34000000000001|3|1|0.5714285714285714|8|1|1|19|0|0.7954725375421883|0.423688460104298|2.9285344464830967|-1.026173509518926|1|0|False|1|1
57428|3-bromo-4-[2-(diethylamino)ethoxy]-5-ethoxyaniline|CCOc1cc(N)cc(Br)c1OCCN(CC)CC|19|331.25400000000013|3.1506000000000016|47.720000000000006|4|1|0.5714285714285714|8|1|1|19|0|0.7436232267556887|0.4906356826271389|2.2287711328736286|-1.131309492821384|1|0|False|1|1
57429|[3-chloro-4-[3-(diethylamino)propoxy]-5-methoxyphenyl]azanium;chloride|CCN(CC)CCCOc1c(Cl)cc([NH3+])cc1OC|19|287.8110000000001|2.3327|49.34|3|1|0.5714285714285714|8|1|1|19|0|0.7467505086096395|0.4041038003081191|2.840113440565938|-0.936553655168926|1|0|False|1|1
57430|3-chloro-4-[3-(diethylamino)propoxy]-5-methoxyaniline|CCN(CC)CCCOc1c(Cl)cc(N)cc1OC|19|286.80300000000005|3.041500000000001|47.72|4|1|0.5714285714285714|8|1|1|19|0|0.5893503813472675|0.4681909773545465|2.133424387311498|-1.0769005216797527|1|0|False|1|1
57437|amino-bis(2-phenylethyl)azanium;chloride|N[NH+](CCc1ccccc1)CCc1ccccc1|18|241.358|1.2304000000000006|30.46|1|2|0.25|6|2|2|18|0|0.5781836432679257|0.3370387171421654|2.7395669499396664|-0.0922261875941666|1|0|False|1|1
57438|1,1-bis(2-phenylethyl)hydrazine|NN(CCc1ccccc1)CCc1ccccc1|18|240.35|2.647500000000001|29.26|2|1|0.25|6|2|2|18|0|0.6210518674441916|0.4035339000393226|1.8909779804186184|-0.3209967382444444|1|0|False|1|1
57443|diethyl-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenoxy]ethyl]azanium;chloride|CC[NH+](CC)CCOc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1|29|403.4990000000002|2.268200000000001|70.46000000000001|5|2|0.4090909090909091|11|2|2|29|0|0.6023885957657796|0.6350731855412249|2.805328169384474|-0.6700026002113414|1|0|False|1|1
57444|N-[4-[2-(diethylamino)ethoxy]phenyl]-3,4,5-trimethoxybenzamide|CCN(CC)CCOc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1|29|402.4910000000002|3.6853000000000025|69.26|6|1|0.4090909090909091|11|2|2|29|0|0.6183052824006726|0.5916719560632518|1.977931588187893|-1.1048079357896174|1|0|False|1|1
57447|N-[2-(dimethylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)benzamide|CCOc1ccc(N(CC(=O)N(C)C)C(=O)c2ccccc2)cc1|24|326.396|2.8203000000000014|49.85|3|0|0.2631578947368421|6|2|2|24|0|0.8200340471174925|0.5208366725415777|1.9081182230485696|-1.593823187562659|1|0|False|1|1
57451|1-(2-methylpropyl)-5-phenylimidazolidin-2-one|CC(C)CN1C(=O)NCC1c1ccccc1|16|218.3|2.4089|32.34|1|1|0.4615384615384615|3|2|1|16|2|0.8298301472722462|0.2184489848171426|2.6844115462676914|-0.4722690972056437|1|0|False|1|1
57452|5-(2-chlorophenyl)-1-methylimidazolidin-2-one|CN1C(=O)NCC1c1ccccc1Cl|14|210.664|2.0361|32.34|1|1|0.3|1|2|1|14|2|0.7560964474707818|0.1858699275976603|2.820201408090787|-0.5696455310463429|1|0|False|1|1
57454|4-(4-methylpiperazin-1-yl)-1-phenylbutan-1-one;dihydrochloride|CN1CCN(CCCC(=O)c2ccccc2)CC1|18|246.354|1.8969|23.55|3|0|0.5333333333333333|5|2|1|18|0|0.741369548319841|0.2761381074672916|1.6913973786546386|-1.0407475603850995|1|0|False|1|1
57455|4-(4-methylpiperazin-1-yl)-1-phenylbutan-1-one|CN1CCN(CCCC(=O)c2ccccc2)CC1|18|246.354|1.8969|23.55|3|0|0.5333333333333333|5|2|1|18|0|0.741369548319841|0.2761381074672916|1.6913973786546386|-1.0407475603850995|1|0|False|1|1
57456|1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one;dihydrochloride|CN1CCN(CCCC(=O)c2ccc(F)cc2)CC1|19|264.344|2.036|23.55|3|0|0.5333333333333333|5|2|1|19|0|0.7603644734208662|0.2821867973831347|1.7702335589091334|-1.4146153844853058|1|0|False|1|1
57457|1-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-1-one|CN1CCN(CCCC(=O)c2ccc(F)cc2)CC1|19|264.344|2.036|23.55|3|0|0.5333333333333333|5|2|1|19|0|0.7603644734208662|0.2821867973831347|1.7702335589091334|-1.4146153844853058|1|0|False|1|1
57458|5-phenyl-1-propylimidazolidin-2-one|CCCN1C(=O)NCC1c1ccccc1|15|204.273|2.1629000000000005|32.34|1|1|0.4166666666666667|3|2|1|15|2|0.803623660201698|0.2146882538722264|2.637301306002344|-0.5375294876463866|1|0|False|1|1
57461|2-[(4-chlorophenyl)methoxy]-1-(diaminomethylidene)guanidine|NC(N)=NC(N)=NOCc1ccc(Cl)cc1|16|241.682|0.3597000000000004|112.01|2|3|0.1111111111111111|3|1|1|16|0|0.4028751349665349|0.2674870862257119|2.523437286537144|-0.7714236162325375|0|0|False|1|1
57464|diethyl-methyl-(2-oxo-2-phenothiazin-10-ylethyl)azanium;iodide|CC[N+](C)(CC)CC(=O)N1c2ccccc2Sc2ccccc21|23|327.47300000000007|4.302300000000004|20.31|2|0|0.3157894736842105|4|3|2|23|0|0.7803428446493026|0.3339088569709231|2.69275515758922|-0.6534046272887477|1|0|False|1|1
57465|diethyl-methyl-(2-oxo-2-phenothiazin-10-ylethyl)azanium|CC[N+](C)(CC)CC(=O)N1c2ccccc2Sc2ccccc21|23|327.47300000000007|4.302300000000004|20.31|2|0|0.3157894736842105|4|3|2|23|0|0.7803428446493026|0.3339088569709231|2.69275515758922|-0.6534046272887477|1|0|False|1|1
57466|1-ethyl-3-ethylsulfanylindole|CCSc1cn(CC)c2ccccc12|14|205.326|3.7732000000000014|4.93|2|0|0.3333333333333333|3|2|2|14|0|0.6903982921181449|0.3681772382194579|2.089492124153677|-1.9122099013581928|1|0|False|1|1
57469|1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine|CC(C)Cn1cnc2c(N)nc3ccccc3c21|18|240.31|2.8227|56.73|4|1|0.2857142857142857|2|3|3|18|0|0.7489707109733231|0.6333303207768625|2.230170177123137|-0.8424245446659889|1|0|False|1|1
57470|N-(4-aminophenyl)sulfonyl-N-(trichloromethylsulfanyl)acetamide|CC(=O)N(SC(Cl)(Cl)Cl)S(=O)(=O)c1ccc(N)cc1|19|363.6750000000001|2.7819000000000003|80.47|5|1|0.2222222222222222|3|1|1|19|0|0.5072080049247601|0.5358039047283726|3.034899806946809|-0.7165902085590263|1|0|False|1|1
57472|2-(4-bromophenyl)butanoic acid|CCC(C(=O)O)c1ccc(Br)cc1|13|243.1|3.027300000000001|37.3|1|1|0.3|3|1|1|13|2|0.8853259674665923|0.2335269023687851|2.251627656093019|-0.4106836672375691|1|0|False|1|1
57480|2,3,6-trichloro-4,5-dihydroxybenzoic acid|O=C(O)c1c(Cl)c(O)c(O)c(Cl)c1Cl|14|257.456|2.7562|77.76|3|3|0.0|1|1|1|14|0|0.5338177452806924|0.3158917318141056|2.6635843219558737|0.3723734662885643|1|0|True|1|1
57483|N-[4-(4-chlorophenoxy)phenyl]hydroxylamine|ONc1ccc(Oc2ccc(Cl)cc2)cc1|16|235.67|3.9334000000000016|41.49|3|2|0.0|3|2|2|16|0|0.79229884295935|0.5029681274208359|1.7039866024386328|-0.3943096122620688|1|0|False|1|1
57484|2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one|CN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc[nH]c3=O)c(=O)[nH]2)o1|29|415.5190000000001|2.0489|107.02|7|3|0.35|10|3|3|29|0|0.4351155194464446|0.5242822731026313|3.042328128194071|-1.1961622941211518|1|0|False|1|1
57485|(2S)-8,8-dimethoxy-2-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine;hydrochloride|COC1(OC)CCCN2CC(c3ccccc3)N=C21|19|260.33700000000005|2.2247000000000003|34.06|4|0|0.5333333333333333|3|3|1|19|2|0.7815121712440447|0.3302129775539563|3.4223310354228964|0.1920996445086842|1|0|False|1|1
57486|(2S)-8,8-dimethoxy-2-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine|COC1(OC)CCCN2CC(c3ccccc3)N=C21|19|260.33700000000005|2.2247000000000003|34.06|4|0|0.5333333333333333|3|3|1|19|2|0.7815121712440447|0.3302129775539563|3.4223310354228964|0.1920996445086842|1|0|False|1|1
57487|(2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide|Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1|23|307.39700000000005|3.2488400000000013|37.61000000000001|3|0|0.2631578947368421|3|3|3|23|0|0.7446971593088006|0.4809004635782437|2.2515344845122947|-1.8665756511851648|1|0|False|1|1
57491|5-bromo-3-hydroxy-3-(pyridin-2-ylmethyl)-1H-indol-2-one|O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1|19|319.158|2.2265|62.22|3|2|0.1428571428571428|2|3|2|19|2|0.8921825448027093|0.5521135429499113|2.9358750913669525|-0.5851031584158053|1|0|False|1|1
57504|1,5-dimethylacridine|Cc1cccc2nc3c(C)cccc3cc12|16|207.276|4.004840000000002|12.89|1|0|0.1333333333333333|0|3|3|16|0|0.5075269203155597|0.1916865393289963|1.7910789101309383|-0.8511886150333123|1|0|False|1|1
57514|3,4,5-trimethoxy-N-[4-[(4-oxo-2-phenylimino-1,3-thiazolidin-3-yl)carbamoyl]phenyl]benzamide|COc1cc(C(=O)Nc2ccc(C(=O)NN3C(=O)CSC3=Nc3ccccc3)cc2)cc(OC)c1OC|37|520.5670000000002|3.872600000000003|118.56|8|2|0.1538461538461538|8|4|3|37|0|0.4628466248827452|0.6444910235514457|2.547683977586729|-1.1240523588059297|0|0|False|1|1
57515|N-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)Nc2ccc(C(=O)NN3C(=O)CSC3=Nc3ccc(Br)cc3)cc2)cc(OC)c1OC|38|599.4630000000001|4.635100000000003|118.56|8|2|0.1538461538461538|8|4|3|38|0|0.3876516433625175|0.617404955519124|2.6339589719191743|-1.1741378244746423|0|1|False|1|1
57516|N-[4-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-3-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)Nc2ccc(C(=O)NN3C(=O)CSC3=Nc3ccc(Cl)cc3)cc2)cc(OC)c1OC|38|555.0120000000002|4.526000000000003|118.56|8|2|0.1538461538461538|8|4|3|38|0|0.4198550357329537|0.6369133796728513|2.599249122889699|-1.2455298054165105|0|1|False|1|1
57517|3,4,5-trimethoxy-N-[4-[[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]carbamoyl]phenyl]benzamide|COc1ccc(N=C2SCC(=O)N2NC(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1|39|550.5930000000003|3.8812000000000015|127.79|9|2|0.1851851851851851|9|4|3|39|0|0.4109729138263899|0.4875414680085632|2.6018891606207486|-1.0882786349597282|0|0|False|1|1
57518|3,4,5-trimethoxy-N-[4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]carbamoyl]phenyl]benzamide|COc1cc(C(=O)Nc2ccc(C(=O)NN3C(=O)CSC3=Nc3ccc(C)cc3)cc2)cc(OC)c1OC|38|534.5940000000003|4.181020000000004|118.56|8|2|0.1851851851851851|8|4|3|38|0|0.4450698207175917|0.6422909224445343|2.590119719582725|-1.1731815464690631|0|1|False|1|1
57519|4-amino-N-(1-azabicyclo[2.2.2]octan-2-yl)-5-chloro-2-methoxybenzamide|COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCN1CC2|21|309.79700000000014|2.1024000000000003|67.58999999999999|4|2|0.5333333333333333|3|4|1|21|2|0.8391779717159193|0.4904090480682919|3.792354738955545|-0.5272953443478618|1|0|False|1|1
57520|2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione|CN(C)CCC1CN(C)C(=S)c2cccnc2O1|18|265.382|1.4016|28.6|4|0|0.5384615384615384|3|2|1|18|2|0.7705900516824502|0.3138452630253736|3.2962135738343505|-0.8488247712469833|1|0|False|1|1
57521|N-[4-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide|CCOc1ccc(N=C2SCC(=O)N2NC(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1|40|564.6200000000003|4.271300000000003|127.79|9|2|0.2142857142857142|10|4|3|40|0|0.3737895225534485|0.4323578227402021|2.640978492513936|-1.2021580863853352|0|1|False|1|1
57525|8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione|CC(C)=CCCC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32|23|308.377|4.608920000000004|43.370000000000005|3|0|0.3|3|3|1|23|0|0.6047650977871961|0.3229682356541254|3.4047419707760307|2.2036657007288785|1|0|True|1|1
57526|2-hydroxy-2-oxoacetate;1-(2-piperidin-1-ium-1-ylpropyl)-3,4-dihydroquinolin-2-one|CC(CN1C(=O)CCc2ccccc21)[NH+]1CCCCC1|20|273.40000000000003|1.4230999999999998|24.750000000000004|1|1|0.5882352941176471|3|3|1|20|2|0.885042163724957|0.2141786293539228|3.928319662066764|-0.56609169392782|1|0|False|1|1
57528|2-chloro-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzene|FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2Cl)c(Cl)c1|22|359.096|6.698000000000001|0.0|0|0|0.1428571428571428|1|2|2|22|0|0.4973482415110813|0.2776179583094082|1.994156893184293|-0.8999357754161409|0|0|False|1|1
57530|2-(N-benzoylanilino)propyl-dimethylazanium;chloride|CC(C[NH+](C)C)N(C(=O)c1ccccc1)c1ccccc1|21|283.39500000000004|1.8664|24.75|1|1|0.2777777777777778|5|2|2|21|2|0.8900019305582546|0.3330390834013704|3.1896961046500945|-0.809833675827681|1|0|False|1|1
57531|N-[1-(dimethylamino)propan-2-yl]-N-phenylbenzamide|CC(CN(C)C)N(C(=O)c1ccccc1)c1ccccc1|21|282.387|3.283500000000002|23.55|2|0|0.2777777777777778|5|2|2|21|2|0.8399333469803568|0.3358586592012732|2.4216288295523096|-1.1178017825303002|1|0|False|1|1
57532|(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride|CCCN1CCOC2c3cc(O)ccc3CCC21|18|247.338|2.4903000000000004|32.7|3|1|0.6|2|3|1|18|4|0.8712230750183557|0.3074693672347646|3.238441601165886|0.5860907995088389|1|0|False|1|1
57533|(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol|CCCN1CCOC2c3cc(O)ccc3CCC21|18|247.338|2.4903000000000004|32.7|3|1|0.6|2|3|1|18|4|0.8712230750183557|0.3074693672347646|3.238441601165886|0.5860907995088389|1|0|False|1|1
57534|3-(2-chloroethylsulfanyl)propyl-(6-chloro-2-methoxyacridin-9-yl)azanium;chloride|COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCCSCCCl)c2c1|25|396.3630000000002|4.607000000000004|38.73|3|1|0.3157894736842105|8|3|3|25|0|0.3434718589631941|0.6606529546216484|3.2624781592535648|-0.7525004109036239|1|0|True|1|1
57535|6-chloro-N-[3-(2-chloroethylsulfanyl)propyl]-2-methoxyacridin-9-amine|COc1ccc2nc3cc(Cl)ccc3c(NCCCSCCCl)c2c1|25|395.3550000000002|5.824000000000003|34.15|4|1|0.3157894736842105|8|3|3|25|0|0.2959135157474984|0.7412616495794874|2.42874931309972|-1.024955616095304|0|0|True|1|1
57537|6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol|CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1|22|315.482|4.265700000000003|23.47|3|1|0.4736842105263157|6|3|2|22|2|0.8604750415603675|0.514113577481936|2.9236918127215006|-1.0403429432311315|1|0|False|1|1
57542|5-methyl-5-(pyridin-2-ylmethyl)-1,3-diazinane-2,4,6-trione|CC1(Cc2ccccn2)C(=O)NC(=O)NC1=O|17|233.227|-0.0036000000000001|88.16|4|2|0.2727272727272727|2|2|1|17|0|0.7034138007101578|0.4001491961303032|2.6760764018078227|-0.5428220017203412|1|0|False|1|1
57546|1,5-dichloro-2,3,4-trimethoxybenzene|COc1c(Cl)cc(Cl)c(OC)c1OC|14|237.082|3.019200000000001|27.69|3|0|0.3333333333333333|3|1|1|14|0|0.8081107809782644|0.2657797587803309|2.093422373633926|-0.0477909017479214|1|0|False|1|1
57548|benzyl-bis(2-chloroethyl)-hydroxyazanium;chloride|O[N+](CCCl)(CCCl)Cc1ccccc1|15|249.16100000000003|2.8702000000000014|20.23|1|1|0.4545454545454545|6|1|1|15|0|0.4666468800304039|0.2218173599464563|3.141466085836884|0.1478204163249333|1|0|False|1|1
57549|benzyl-bis(2-chloroethyl)-hydroxyazanium|O[N+](CCCl)(CCCl)Cc1ccccc1|15|249.16100000000003|2.8702000000000014|20.23|1|1|0.4545454545454545|6|1|1|15|0|0.4666468800304039|0.2218173599464563|3.141466085836884|0.1478204163249333|1|0|False|1|1
57552|3-(aziridin-1-yl)-N-benzylpropanamide|O=C(CCN1CC1)NCc1ccccc1|15|204.273|1.0084999999999993|32.11|2|1|0.4166666666666667|5|2|1|15|0|0.7258601292486191|0.271635781951291|1.4173234586965826|-1.8214704423585333|1|0|False|1|1
57553|3-(aziridin-1-yl)-N-(3,4-dichlorophenyl)propanamide|O=C(CCN1CC1)Nc1ccc(Cl)c(Cl)c1|16|259.136|2.637600000000001|32.11|2|1|0.3636363636363636|4|2|1|16|0|0.8427897370073207|0.2881831237122654|1.5980264473763055|-2.472750361116375|1|0|False|1|1
57554|N-(3,4-dichlorophenyl)-3-(2,2-dimethylaziridin-1-yl)propanamide|CC1(C)CN1CCC(=O)Nc1ccc(Cl)c(Cl)c1|18|287.19|3.4162000000000017|32.11|2|1|0.4615384615384615|4|2|1|18|2|0.8605182340563674|0.2988335079913533|2.5589088815266567|-1.613316423682878|1|0|False|1|1
57555|N-(3,4-dichlorophenyl)-3-(2-methylaziridin-1-yl)propanamide|CC1CN1CCC(=O)Nc1ccc(Cl)c(Cl)c1|17|273.163|3.0261000000000013|32.11|2|1|0.4166666666666667|4|2|1|17|4|0.8550369134635659|0.2936108477608856|2.519010392723299|-1.9862659587358125|1|0|False|1|1
57557|3-(aziridin-1-yl)-N-[(3-methoxyphenyl)methyl]propanamide|COc1cccc(CNC(=O)CCN2CC2)c1|17|234.29899999999995|1.0170999999999997|41.34|3|1|0.4615384615384615|6|2|1|17|0|0.7470795019866812|0.3691849676009006|1.5762348510713269|-1.776390601397577|1|0|False|1|1
57558|3-(aziridin-1-yl)-N-(4-methoxyphenyl)propanamide|COc1ccc(NC(=O)CCN2CC2)cc1|16|220.272|1.3394|41.34|3|1|0.4166666666666667|5|2|1|16|0|0.761264310529348|0.3632460471564403|1.4211084753483316|-1.8775523051221128|1|0|False|1|1
57559|3-(aziridin-1-yl)-N-[4-[[4-[3-(aziridin-1-yl)propanoylamino]phenyl]methyl]phenyl]propanamide|O=C(CCN1CC1)Nc1ccc(Cc2ccc(NC(=O)CCN3CC3)cc2)cc1|29|392.5030000000002|2.5658000000000003|64.22|4|2|0.391304347826087|10|4|2|29|0|0.6102452597751687|0.6233396729201961|1.884334244968862|-0.9952747656458624|1|0|False|1|1
57560|3-(aziridin-1-yl)-N-naphthalen-1-ylpropanamide|O=C(CCN1CC1)Nc1cccc2ccccc12|18|240.30600000000004|2.484000000000001|32.11|2|1|0.2666666666666666|4|3|2|18|0|0.8326006031710526|0.3985565624972966|1.5509627632700216|-1.7774891273804616|1|0|False|1|1
57561|3-(aziridin-1-yl)-N-[3-[3-(aziridin-1-yl)propanoylamino]phenyl]propanamide|O=C(CCN1CC1)Nc1cccc(NC(=O)CCN2CC2)c1|22|302.3780000000001|0.975|64.22|4|2|0.5|8|3|1|22|0|0.7026103283726589|0.4978303071659366|1.7514337790229852|-1.4794611007901368|1|0|False|1|1
57586|(3-chlorophenyl)methyl-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-dimethylazanium;bromide|C[N+](C)(CCc1c[nH]c2ccc(O)cc12)Cc1cccc(Cl)c1|23|329.851|4.346000000000004|36.02|1|2|0.2631578947368421|5|3|3|23|0|0.6708296055484531|0.4338645178022888|2.54627137060697|-0.022437831055326|1|0|False|1|1
57587|(3-chlorophenyl)methyl-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-dimethylazanium|C[N+](C)(CCc1c[nH]c2ccc(O)cc12)Cc1cccc(Cl)c1|23|329.851|4.346000000000004|36.02|1|2|0.2631578947368421|5|3|3|23|0|0.6708296055484531|0.4338645178022888|2.54627137060697|-0.022437831055326|1|0|False|1|1
57588|benzyl-diethyl-[2-(phenylcarbamoyloxy)ethyl]azanium;bromide|CC[N+](CC)(CCOC(=O)Nc1ccccc1)Cc1ccccc1|24|327.44800000000004|4.291900000000004|38.33|2|1|0.35|8|2|2|24|0|0.7345056050072314|0.460657187407425|2.2550796267324937|-0.5106944610698999|1|0|False|1|1
57589|benzyl-diethyl-[2-(phenylcarbamoyloxy)ethyl]azanium|CC[N+](CC)(CCOC(=O)Nc1ccccc1)Cc1ccccc1|24|327.44800000000004|4.291900000000004|38.33|2|1|0.35|8|2|2|24|0|0.7345056050072314|0.460657187407425|2.2550796267324937|-0.5106944610698999|1|0|False|1|1
57590|3-[(2,6-diamino-4-oxo-1H-pyridin-3-yl)diazenyl]-2,4,6-triiodobenzoic acid|Nc1cc(=O)c(N=Nc2c(I)cc(I)c(C(=O)O)c2I)c(N)[nH]1|23|650.9399999999999|3.4667000000000003|146.92|6|4|0.0|3|2|2|23|0|0.2969119528272477|0.4228293484666643|3.77173598987169|-0.0527545585246782|0|0|True|1|1
57591|2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile|COc1cc(C=C(C#N)C#N)cc(Br)c1O|16|279.093|2.5938600000000007|77.03999999999999|4|1|0.0909090909090909|2|1|1|16|0|0.8438960666577668|0.4391477015104217|2.632930944042428|-0.2766054674990625|1|0|True|1|1
57593|1-(4-chlorophenoxy)-N,N-dimethylpropan-2-amine|CC(COc1ccc(Cl)cc1)N(C)C|14|213.708|2.6689000000000007|12.47|2|0|0.4545454545454545|4|1|1|14|2|0.7627634029181901|0.1869797736136474|2.248467462279514|-0.971771545105162|1|0|False|1|1
57595|1-[2-(dimethylamino)ethoxy-methoxy-phenylmethyl]cyclohexan-1-ol|COC(OCCN(C)C)(c1ccccc1)C1(O)CCCCC1|22|307.4340000000002|2.7592000000000008|41.93000000000001|4|1|0.6666666666666666|7|2|1|22|2|0.786621604425418|0.4779200076878296|3.357173574508101|-0.0819981676472272|1|0|False|1|1
57596|1-N',2-N'-bis(1-phenylpropan-2-yl)ethanedihydrazide|CC(Cc1ccccc1)NNC(=O)C(=O)NNC(C)Cc1ccccc1|26|354.4540000000001|1.4904000000000004|82.25999999999999|4|4|0.3|8|2|2|26|4|0.4276147566679127|0.5328795660362697|3.107320873337456|-0.4112835915159577|1|0|False|1|1
57597|7-chloro-8-methoxy-10-(2-pyrrolidin-1-ium-1-ylethyl)benzo[g]pteridine-2,4-dione;acetate|COc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CC[NH+]1CCCC1|26|376.8240000000002|-0.0746999999999993|94.31|6|2|0.4117647058823529|4|4|1|26|0|0.6213377542747613|0.505406936972294|3.7795222129563832|-0.6825648190255228|1|0|False|1|1
57598|7-chloro-8-methoxy-10-(2-pyrrolidin-1-ylethyl)benzo[g]pteridine-2,4-dione|COc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CCN1CCCC1|26|375.81600000000026|1.3423999999999998|93.11|7|1|0.4117647058823529|4|4|1|26|0|0.6916331071549922|0.4583053396891663|2.583248200482372|-1.099497168136908|1|0|False|1|1
57599|[2-hydroxy-3-[3-[2-hydroxy-3-(trimethylazaniumyl)propoxy]phenoxy]propyl]-trimethylazanium;diiodide|C[N+](C)(C)CC(O)COc1cccc(OCC(O)C[N+](C)(C)C)c1|24|342.4800000000001|0.5784000000000007|58.92|4|2|0.6666666666666666|10|1|1|24|4|0.6108596192200922|0.4020984992195018|3.4762437239864745|-0.0337077110953695|1|0|False|1|1
57600|[2-hydroxy-3-[3-[2-hydroxy-3-(trimethylazaniumyl)propoxy]phenoxy]propyl]-trimethylazanium|C[N+](C)(C)CC(O)COc1cccc(OCC(O)C[N+](C)(C)C)c1|24|342.4800000000001|0.5784000000000007|58.92|4|2|0.6666666666666666|10|1|1|24|4|0.6108596192200922|0.4020984992195018|3.4762437239864745|-0.0337077110953695|1|0|False|1|1
57601|diethyl-(3-hydroxy-3,3-diphenylpropyl)-methylazanium;iodide|CC[N+](C)(CC)CCC(O)(c1ccccc1)c1ccccc1|22|298.45000000000005|3.799000000000003|20.23|1|1|0.4|7|2|2|22|0|0.7709465092722522|0.3317948239594899|2.4741516450279484|0.0268910790028954|1|0|False|1|1
57602|diethyl-(3-hydroxy-3,3-diphenylpropyl)-methylazanium|CC[N+](C)(CC)CCC(O)(c1ccccc1)c1ccccc1|22|298.45000000000005|3.799000000000003|20.23|1|1|0.4|7|2|2|22|0|0.7709465092722522|0.3317948239594899|2.4741516450279484|0.0268910790028954|1|0|False|1|1
57603|[3-(morpholin-4-ium-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-phenylmethanone;chloride|O=C(c1ccccc1)c1ccc2c(c1)OC(C[NH+]1CCOCC1)CO2|25|340.39900000000017|0.9724999999999996|49.2|4|1|0.35|4|4|2|25|2|0.8430566387253242|0.6847273089005933|3.712771354913049|-0.211861019322748|1|0|False|1|1
57604|[3-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-phenylmethanone|O=C(c1ccccc1)c1ccc2c(c1)OC(CN1CCOCC1)CO2|25|339.3910000000002|2.3896000000000006|48.0|5|0|0.35|4|4|2|25|2|0.8007193337294606|0.6060276532391937|2.587187571129265|-0.7153491295649478|1|0|False|1|1
57606|N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine|ClCCN(CCCl)CCN(Cc1ccccc1)Cc1ccccc1|24|365.34800000000007|4.468400000000004|6.48|2|0|0.4|11|2|2|24|0|0.5424008517826876|0.1785111964832164|2.087812191809972|-0.7527369434176249|1|0|False|1|1
57607|3-[3-[4-(4,5-dihydro-1H-imidazol-1-ium-2-ylamino)phenyl]-3-oxopropyl]-6-methyl-1,3-benzoxazol-2-one;iodide|Cc1ccc2c(c1)oc(=O)n2CCC(=O)c1ccc(NC2=NCC[NH2+]2)cc1|27|365.41300000000007|1.5208199999999996|93.21|6|2|0.25|5|4|3|27|0|0.6706302837877459|0.8270617887075381|3.2079454884652403|-1.2130912922944372|1|0|False|1|1
57608|3-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-oxopropyl]-6-methyl-1,3-benzoxazol-2-one|Cc1ccc2c(c1)oc(=O)n2CCC(=O)c1ccc(NC2=NCCN2)cc1|27|364.405|2.54702|88.63|7|2|0.25|5|4|3|27|0|0.6794222042409703|0.7508383438343874|2.524472707400152|-1.227178876523882|1|0|False|1|1
57609|6-chloro-3-[3-[4-(4,5-dihydro-1H-imidazol-1-ium-2-ylamino)phenyl]-3-oxopropyl]-1,3-benzoxazol-2-one;iodide|O=C(CCn1c(=O)oc2cc(Cl)ccc21)c1ccc(NC2=NCC[NH2+]2)cc1|27|385.8310000000001|1.8658|93.21|6|2|0.2105263157894736|5|4|3|27|0|0.6554960570991327|0.8458812731553961|3.2300017014829923|-1.332048560939963|1|0|False|1|1
57610|6-chloro-3-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-oxopropyl]-1,3-benzoxazol-2-one|O=C(CCn1c(=O)oc2cc(Cl)ccc21)c1ccc(NC2=NCCN2)cc1|27|384.8230000000001|2.8920000000000003|88.63|7|2|0.2105263157894736|5|4|3|27|0|0.660160371740343|0.7658027470178431|2.5465289204179022|-1.3461361451694078|1|0|False|1|1
57611|3-[3-[4-(4,5-dihydro-1H-imidazol-1-ium-2-ylamino)phenyl]-3-oxopropyl]-6-nitro-1,3-benzoxazol-2-one;iodide|O=C(CCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccc(NC2=NCC[NH2+]2)cc1|29|396.38300000000015|1.1206|136.35|8|2|0.2105263157894736|6|4|3|29|0|0.3639550922244206|0.5976538311451038|3.2830893886203905|-1.4473490727163796|1|0|False|1|1
57612|3-[3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-oxopropyl]-6-nitro-1,3-benzoxazol-2-one|O=C(CCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccc(NC2=NCCN2)cc1|29|395.3750000000001|2.1468|131.76999999999998|9|2|0.2105263157894736|6|4|3|29|0|0.3711945271427437|0.5425394254464555|2.6407896666556088|-1.4604650994127588|1|0|False|1|1
57619|2,4-dimethyl-2-phenyl-1,3-dithiolane|CC1CSC(C)(c2ccccc2)S1|13|210.367|3.727800000000003|0.0|2|0|0.4545454545454545|1|2|1|13|4|0.692514639419055|0.2258720372870535|3.703084980036466|0.1463459557208923|1|0|False|1|1
57621|(4-methoxyphenyl)-[3-(piperidin-1-ium-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;chloride|COc1ccc(C(=O)c2ccc3c(c2)OC(C[NH+]2CCCCC2)CO3)cc1|27|368.45300000000026|2.1348|49.2|4|1|0.4090909090909091|5|4|2|27|2|0.8218329673199056|0.735764824930939|3.6421852158148287|-0.056845382917837|1|0|False|1|1
57622|(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone|COc1ccc(C(=O)c2ccc3c(c2)OC(CN2CCCCC2)CO3)cc1|27|367.4450000000002|3.5519000000000016|48.0|5|0|0.4090909090909091|5|4|2|27|2|0.7566025997976926|0.6431733755261758|2.572189500138101|-0.4661436198666148|1|0|False|1|1
57623|9-[3-(4-ethoxypiperidin-1-ium-1-yl)propyl]carbazole;chloride|CCOC1CC[NH+](CCCn2c3ccccc3c3ccccc32)CC1|25|337.48700000000014|3.2684000000000024|18.6|2|1|0.4545454545454545|6|4|3|25|0|0.731180318409024|0.4468829438761195|3.240390737216143|-0.3432166621117879|1|0|False|1|1
57624|9-[3-(4-ethoxypiperidin-1-yl)propyl]carbazole|CCOC1CCN(CCCn2c3ccccc3c3ccccc32)CC1|25|336.47900000000016|4.685500000000005|17.4|3|0|0.4545454545454545|6|4|3|25|0|0.649820117314857|0.4541546075173732|2.0592558099812166|-0.801673096254748|1|0|False|1|1
57627|5-methyl-5-[(6-methylpyridin-2-yl)methyl]-1,3-diazinane-2,4,6-trione|Cc1cccc(CC2(C)C(=O)NC(=O)NC2=O)n1|18|247.254|0.3048199999999997|88.16000000000001|4|2|0.3333333333333333|2|2|1|18|0|0.7358218615850463|0.4090862544964076|2.7460502768553354|-0.5501363209757667|1|0|False|1|1
57628|[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol|CC1(c2ccc(Br)cc2)OCC(CO)O1|15|273.126|2.0295|38.69|3|1|0.4545454545454545|2|2|1|15|4|0.8956499025991551|0.3275097224315058|3.323948262701471|0.7363853405028401|1|0|False|1|1
57629|N-(2-hydroxyethyl)-2-(1H-indol-3-yl)-2-oxoacetamide|O=C(NCCO)C(=O)c1c[nH]c2ccccc12|17|232.23900000000003|0.4590999999999997|82.19|3|3|0.1666666666666666|4|2|2|17|0|0.5287279771908442|0.5094647919477553|2.0819656203020944|-0.4141050436348765|1|0|False|1|1
57637|(1-phosphono-2-pyridin-2-ylethyl)phosphonic acid|O=P(O)(O)C(Cc1ccccn1)P(=O)(O)O|16|267.114|0.3055999999999999|127.95000000000002|3|4|0.2857142857142857|4|1|1|16|0|0.577486139938076|0.2653302676890435|2.803122101721959|-0.6828577882491813|1|0|False|1|1
57638|2-[(3,5-diiodo-4-propoxybenzoyl)amino]acetic acid|CCCOc1c(I)cc(C(=O)NCC(=O)O)cc1I|19|489.0470000000001|2.499000000000001|75.63|3|2|0.3333333333333333|6|1|1|19|0|0.6032000982926593|0.5220794657404327|2.325757540809585|-0.7536810777754105|1|0|False|1|1
57642|N-(2-bromoethyl)-4-phenyldiazenylbenzamide|O=C(NCCBr)c1ccc(N=Nc2ccccc2)cc1|20|332.201|4.226700000000003|53.82|3|1|0.1333333333333333|5|2|2|20|0|0.6465472850222872|0.6345659328323869|2.153829057990908|-0.9456838275461648|1|0|True|1|1
57644|4-(butylamino)-N-[2-(diethylamino)ethyl]benzamide|CCCCNc1ccc(C(=O)NCCN(CC)CC)cc1|21|291.439|2.970200000000001|44.370000000000005|3|2|0.5882352941176471|10|1|1|21|0|0.6514348792895914|0.3197726090223273|1.852909330992796|-1.5147522196574663|1|0|False|1|1
57645|N-(1,2-diazabicyclo[3.2.2]nonan-2-yl)-2-methoxy-5-sulfamoylbenzamide;hydrate|COc1ccc(S(N)(=O)=O)cc1C(=O)NN1CCC2CCN1CC2|24|354.43200000000024|0.3201000000000005|104.97|6|2|0.5333333333333333|4|4|1|24|0|0.8067732750633111|0.4904835458978757|3.5985150464606424|-1.1170865017517082|1|0|False|1|1
57646|N-(1,2-diazabicyclo[3.2.2]nonan-2-yl)-2-methoxy-5-sulfamoylbenzamide|COc1ccc(S(N)(=O)=O)cc1C(=O)NN1CCC2CCN1CC2|24|354.43200000000024|0.3201000000000005|104.97|6|2|0.5333333333333333|4|4|1|24|0|0.8067732750633111|0.4904835458978757|3.5985150464606424|-1.1170865017517082|1|0|False|1|1
57647|N-[3-(1,2-diazabicyclo[3.2.2]nonan-2-yl)propyl]-2-methoxy-5-sulfamoylbenzamide|COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCN1CCC2CCN1CC2|27|396.5130000000003|0.7952000000000012|104.97|6|2|0.6111111111111112|7|4|1|27|0|0.6606211060557236|0.5292744863530194|3.46752765865634|-1.1975138110129633|1|0|False|1|1
57648|N-[3-(1,2-diazabicyclo[2.2.2]octan-3-yl)propyl]-2-methoxy-5-sulfamoylbenzamide|COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCC1NN2CCC1CC2|26|382.4860000000002|0.4514000000000011|113.76|6|3|0.5882352941176471|7|4|1|26|2|0.5902653751094953|0.4614552887691744|3.97627284352489|-1.0153143965311922|1|0|False|1|1
57649|N-[2-(4,4-dicyanobuta-1,3-dienyl)phenyl]benzamide|N#CC(C#N)=CC=Cc1ccccc1NC(=O)c1ccccc1|23|299.333|3.9256600000000015|76.68|3|1|0.0|4|2|2|23|0|0.686159697653145|0.6272042764015866|2.353398514232575|-0.8026436145419562|1|0|False|1|1
57650|N-[2-(4,4-dicyanobuta-1,3-dienyl)-5-methylphenyl]benzamide|Cc1ccc(C=CC=C(C#N)C#N)c(NC(=O)c2ccccc2)c1|24|313.36|4.234080000000003|76.68|3|1|0.05|4|2|2|24|0|0.677373417028892|0.636979829566712|2.4317751116823256|-0.9514816276874084|1|0|False|1|1
57651|2-(4-carbamoyl-2,6-dipropylphenoxy)ethyl-diethylazanium;chloride|CCCc1cc(C(N)=O)cc(CCC)c1OCC[NH+](CC)CC|23|321.485|1.994|56.760000000000005|2|2|0.631578947368421|11|1|1|23|0|0.6547821523118084|0.2738771574059961|3.4434013114353714|-0.0909914305419|1|0|False|1|1
57652|4-[2-(diethylamino)ethoxy]-3,5-dipropylbenzamide|CCCc1cc(C(N)=O)cc(CCC)c1OCCN(CC)CC|23|320.47700000000003|3.411100000000002|55.56000000000001|3|1|0.631578947368421|11|1|1|23|0|0.6795700271425789|0.3341963984346229|2.379605707039767|-0.6392242449666824|1|0|False|1|1
57653|N-[2-[benzoyl-[2-(diethylamino)ethyl]amino]phenyl]benzamide|CCN(CC)CCN(C(=O)c1ccccc1)c1ccccc1NC(=O)c1ccccc1|31|415.53700000000015|4.927500000000005|52.65|3|1|0.2307692307692307|9|3|3|31|0|0.5392507706262999|0.6432700677332327|2.05475573471735|-1.378095814644768|1|0|False|1|1
57654|2-[benzoyl(pyridin-2-ylmethyl)amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(Cc1ccccn1)C(=O)c1ccccc1|23|312.437|1.6486999999999998|37.64|2|1|0.3684210526315789|8|2|2|23|0|0.8046811956620662|0.4413520788818743|2.981789423323484|-1.4524574838092088|1|0|False|1|1
57655|N-[2-(diethylamino)ethyl]-N-(pyridin-2-ylmethyl)benzamide|CCN(CC)CCN(Cc1ccccn1)C(=O)c1ccccc1|23|311.42900000000003|3.065800000000001|36.44|3|0|0.3684210526315789|8|2|2|23|0|0.7515732962411562|0.4575248542271092|1.9824516610857223|-1.9326228408131223|1|0|False|1|1
57656|2-[benzoyl(pyridin-3-ylmethyl)amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(Cc1cccnc1)C(=O)c1ccccc1|23|312.437|1.6486999999999998|37.64|2|1|0.3684210526315789|8|2|2|23|0|0.8046811956620662|0.4413520788818743|2.957898514232575|-1.3043021799550345|1|0|False|1|1
57657|N-[2-(diethylamino)ethyl]-N-(pyridin-3-ylmethyl)benzamide|CCN(CC)CCN(Cc1cccnc1)C(=O)c1ccccc1|23|311.42900000000003|3.065800000000002|36.44|3|0|0.3684210526315789|8|2|2|23|0|0.7515732962411562|0.4575248542271093|1.9585607519948127|-1.784467536958948|1|0|False|1|1
57658|2-[benzoyl(pyridin-4-ylmethyl)amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(Cc1ccncc1)C(=O)c1ccccc1|23|312.437|1.6486999999999998|37.64|2|1|0.3684210526315789|8|2|2|23|0|0.8046811956620662|0.4413520788818743|2.9700957170297784|-1.1587561014799823|1|0|False|1|1
57659|N-[2-(diethylamino)ethyl]-N-(pyridin-4-ylmethyl)benzamide|CCN(CC)CCN(Cc1ccncc1)C(=O)c1ccccc1|23|311.42900000000003|3.065800000000001|36.44|3|0|0.3684210526315789|8|2|2|23|0|0.7515732962411562|0.4575248542271092|1.970757954792015|-1.6389214584838965|1|0|False|1|1
57660|4-ethoxy-3,5-dipropylbenzamide|CCCc1cc(C(N)=O)cc(CCC)c1OCC|18|249.354|3.0892000000000017|52.32000000000001|2|1|0.5333333333333333|7|1|1|18|0|0.8069601875111821|0.334404640616454|2.1976295547203293|-0.3041491382453166|1|0|False|1|1
57661|4-hydroxy-3,5-dipropylbenzamide|CCCc1cc(C(N)=O)cc(CCC)c1O|16|221.29999999999995|2.396100000000001|63.32000000000001|2|2|0.4615384615384615|5|1|1|16|0|0.8014994676593775|0.3372316059991341|2.1905592088009254|0.1191833486311437|1|0|False|1|1
57662|4-propoxy-3,5-dipropylbenzamide|CCCOc1c(CCC)cc(C(N)=O)cc1CCC|19|263.381|3.479300000000002|52.32|2|1|0.5625|8|1|1|19|0|0.7803229220857143|0.3290097481829278|2.2288270500333915|-0.2474402990413|1|0|False|1|1
57663|2-heptoxybenzamide|CCCCCCCOc1ccccc1C(N)=O|17|235.327|3.1347000000000005|52.32|2|1|0.5|8|1|1|17|0|0.7036607527432376|0.318609634433959|1.6199194664559418|-0.6010363168538059|1|0|False|1|1
57665|[2-(4-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]methanol|COc1ccc(C2(C)OCC(CO)O2)cc1|16|224.256|1.2755999999999998|47.92|4|1|0.5|3|2|1|16|4|0.8397205929796746|0.4067902004530043|3.144633289575557|0.8493164967073502|1|0|False|1|1
57667|2-[(4-ethoxyphenyl)-phenylcarbamoyl]oxyethyl-diethylazanium;chloride|CCOc1ccc(N(C(=O)OCC[NH+](CC)CC)c2ccccc2)cc1|26|357.474|3.2847000000000017|43.21|3|1|0.3809523809523809|9|2|2|26|0|0.7488930694140211|0.5309803632330731|3.0335475767817472|-0.805061359975523|1|0|False|1|1
57670|4-[(4-chlorobenzoyl)amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide|COc1ccc(C=NNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1|29|407.8570000000001|4.3648000000000025|79.78999999999999|4|2|0.0454545454545454|6|3|3|29|0|0.4701754023341941|0.9238716880507756|1.7938387862107508|-1.576677815850028|1|0|False|1|1
57678|4-[(4-chlorobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide|COc1ccc(C=NNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1OC|31|437.88300000000015|4.373400000000003|89.02|5|2|0.0869565217391304|7|3|3|31|0|0.4239228971142901|0.9635068414760378|1.890023983322676|-1.4053785897622744|1|0|False|1|1
57680|4-[(4-chlorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide|CN(C)c1ccc(C=NNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1|30|420.9000000000001|4.422200000000003|73.80000000000001|4|2|0.0869565217391304|6|3|3|30|0|0.457544240391339|0.9310169196137396|1.934212856267603|-1.7586606622270604|1|0|False|1|1
57683|N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-methoxybenzoyl)amino]benzamide|COc1ccc(C(=O)Nc2ccc(C(=O)NN=Cc3ccc(OC)c(OC)c3)cc2)cc1|32|433.4640000000002|3.728600000000003|98.25|6|2|0.125|8|3|3|32|0|0.4167073369431151|0.8556244945549254|1.9010466113731148|-1.2087334512572658|1|0|False|1|1
57687|4-[(4-chlorobenzoyl)amino]-N-(furan-2-ylmethylideneamino)benzamide|O=C(NN=Cc1ccco1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1|26|367.792|3.949200000000002|83.69999999999999|4|2|0.0|5|3|3|26|0|0.5286943426062286|0.8861322101134684|1.918246720232892|-1.8918690438423271|1|0|False|1|1
57688|4-[(4-chlorobenzoyl)amino]-N-[(3-nitrophenyl)methylideneamino]benzamide|O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1|30|422.8280000000001|4.264400000000003|113.7|5|2|0.0|6|3|3|30|0|0.350545539244286|0.9141077515299632|1.9610206390730305|-1.9700284063859537|1|0|False|1|1
57697|9-methyl-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one|Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12|17|228.21500000000003|0.1830199999999999|88.83|6|1|0.1|1|3|3|17|0|0.6415062679916462|0.5525841972420195|2.567941307115282|-1.8971355459303407|1|0|False|1|1
57699|N-(2-chloroethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylethanamine|CN(CCCl)CCC1COc2ccccc2O1|17|255.745|2.3871|21.700000000000003|3|0|0.5384615384615384|5|2|1|17|2|0.7544696207373495|0.2758000820082714|2.8596534832151743|-0.3898733353439882|1|0|False|1|1
57700|2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylazanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
57701|N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNCc1cc(Cl)cc2c1OCOC2|20|298.8140000000001|2.637900000000001|33.730000000000004|4|1|0.6|7|2|1|20|0|0.7848015391326006|0.4472408306160602|2.555408103083746|-1.5001347192484649|1|0|False|1|1
57703|2-chloro-N-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N-ethylethanamine|CCN(CCCl)CC1COc2cc(Cl)c(Cl)cc2O1|19|324.63500000000005|3.693900000000003|21.700000000000003|3|0|0.5384615384615384|5|2|1|19|2|0.7710327210487261|0.2995266449200597|2.98364664434228|-0.6776365768440947|1|0|False|1|1
57704|ethyl-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]azanium;chloride|CC[NH2+]CC1COc2cccc(OC)c2O1|16|224.28|0.4183000000000005|44.3|3|1|0.5|4|2|1|16|2|0.8057604374707589|0.355004993432241|3.795492683391437|0.3235579970129625|1|0|False|1|1
57705|N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine|CCNCC1COc2cccc(OC)c2O1|16|223.272|1.4445|39.72|4|1|0.5|4|2|1|16|2|0.8381902935766492|0.4095392785358824|2.723336830548627|0.2357898866542125|1|0|False|1|1
57706|1-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,6-trimethylheptane-1,6-diamine|CC(C)(CCNCC1COc2ccccc2O1)CCC(C)(C)NCC1COc2ccccc2O1|34|468.6380000000003|4.820700000000005|60.98|6|2|0.5714285714285714|11|4|2|34|4|0.4612494034473797|0.608134612643236|3.624323865833915|-0.0150521895416734|1|1|False|1|1
57708|N-(2-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylpropan-1-amine|CN(CCCl)CCCC1COc2ccccc2O1|18|269.772|2.777200000000001|21.700000000000003|3|0|0.5714285714285714|6|2|1|18|2|0.7415424482174311|0.2835831128467331|2.8412048874438174|-0.2354630948306555|1|0|False|1|1
57709|6,7-dichloro-3-methyl-1,4-benzodioxine|CC1=COc2cc(Cl)c(Cl)cc2O1|13|217.051|3.6259000000000015|18.46|2|0|0.1111111111111111|0|2|1|13|0|0.6600535334406465|0.1611322140750232|3.014032057701133|0.4847854538008538|1|0|False|1|1
57712|2-[2-(2,5-dimethyl-1,3-benzodioxol-2-yl)ethoxy]-N,N-diethylethanamine|CCN(CC)CCOCCC1(C)Oc2ccc(C)cc2O1|21|293.407|3.230920000000002|30.930000000000003|4|0|0.6470588235294118|8|2|1|21|2|0.688593768936443|0.3548216277807144|3.0753479951324936|-0.677970330123157|1|0|False|1|1
57714|N,N-diethyl-2-[2-(4-methoxy-2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethanamine|CCN(CC)CCOCCC1(C)Oc2cccc(OC)c2O1|22|309.40600000000006|2.9311000000000016|40.16|5|0|0.6470588235294118|9|2|1|22|2|0.6559825154184863|0.3543464329084632|3.1464306464683984|-0.2801903360072545|1|0|False|1|1
57715|2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]azanium|CC[NH+](CC)CCOCCC1(C)Oc2ccccc2O1|20|280.38800000000003|1.5053999999999998|32.13|3|1|0.625|8|2|1|20|0|0.7325781415985219|0.354798186567524|3.75074413547241|0.056199019790705|1|0|False|1|1
57716|N,N-diethyl-2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethanamine|CCN(CC)CCOCCC1(C)Oc2ccccc2O1|20|279.38|2.922500000000001|30.930000000000003|4|0|0.625|8|2|1|20|0|0.6846469515631514|0.3487213977867063|2.5897052690756475|-0.576673072485295|1|0|False|1|1
57717|2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]azanium|CC[NH+](CC)CCOCCC1(c2ccccc2)Oc2ccccc2O1|25|342.45900000000006|2.6422000000000008|32.13|3|1|0.4285714285714285|9|3|2|25|0|0.7112171856171151|0.4831679626749379|3.4805859042482954|0.020189290327904|1|0|False|1|1
57718|N,N-diethyl-2-[2-(2-phenyl-1,3-benzodioxol-2-yl)ethoxy]ethanamine|CCN(CC)CCOCCC1(c2ccccc2)Oc2ccccc2O1|25|341.4510000000001|4.059300000000003|30.930000000000003|4|0|0.4285714285714285|9|3|2|25|0|0.6437351320961493|0.4695566830739826|2.5740213099384963|-0.486108383492896|1|0|False|1|1
57719|3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethylsulfanyl]ethyl]azanium|CC[NH+](CC)CCSCCC1(C)Oc2ccccc2O1|20|296.456|2.2219999999999995|22.9|3|1|0.625|8|2|1|20|0|0.7440202442180855|0.3378046128220009|3.905961949237591|-0.083710362170095|1|0|False|1|1
57720|N,N-diethyl-2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethylsulfanyl]ethanamine|CCN(CC)CCSCCC1(C)Oc2ccccc2O1|20|295.44800000000004|3.639100000000002|21.700000000000003|4|0|0.625|8|2|1|20|0|0.6825828851473518|0.3286580764688109|2.793770856120183|-0.5903427531150949|1|0|False|1|1
57721|2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate;diethyl-[3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propyl]azanium|CC[NH+](CC)CCCOCCC1(C)Oc2ccccc2O1|21|294.415|1.8954999999999995|32.13|3|1|0.6470588235294118|9|2|1|21|0|0.706024423609106|0.3224538113711809|3.697804389662939|0.0171745474106238|1|0|False|1|1
57722|N,N-diethyl-3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propan-1-amine|CCN(CC)CCCOCCC1(C)Oc2ccccc2O1|21|293.40700000000004|3.3126000000000024|30.930000000000003|4|0|0.6470588235294118|9|2|1|21|0|0.6536189428849781|0.3155695761082999|2.577069005047555|-0.5321495233656618|1|0|False|1|1
57723|2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate;1-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]piperidin-1-ium|CC1(CCOCC[NH+]2CCCCC2)Oc2ccccc2O1|21|292.399|1.6494999999999993|32.13|3|1|0.6470588235294118|6|3|1|21|0|0.8092424646787632|0.3735401345225608|3.901540642764676|0.0562764850332857|1|0|False|1|1
57724|1-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]piperidine|CC1(CCOCCN2CCCCC2)Oc2ccccc2O1|21|291.391|3.066600000000002|30.930000000000003|4|0|0.6470588235294118|6|3|1|21|0|0.7537677321044903|0.366554953439168|2.460752305295692|-0.577661210640619|1|0|False|1|1
57725|8,9-dihydrobenzo[k]fluoranthene-8,9-diol|OC1C=Cc2cc3c(cc2C1O)-c1cccc2cccc-3c12|22|286.33000000000004|3.9083000000000014|40.46|2|2|0.1|0|5|3|22|4|0.5143431983728703|0.3915066659222925|3.3330087964139814|1.2233928539583814|1|0|False|1|1
57728|2-(4-amino-2-pentoxybenzoyl)oxyethyl-diethylazanium;chloride|CCCCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC|23|323.45700000000005|1.9193|65.99|4|2|0.6111111111111112|11|1|1|23|0|0.3708725145509243|0.400231928327743|3.1704712633584498|-0.3165581319944435|1|0|False|1|1
57730|2-(4-amino-2-pentoxybenzoyl)sulfanylethyl-diethylazanium;chloride|CCCCCOc1cc(N)ccc1C(=O)SCC[NH+](CC)CC|23|339.5250000000001|2.635900000000001|56.76|4|2|0.6111111111111112|11|1|1|23|0|0.4806078272908063|0.4002088793506688|3.45056597489691|-0.272880426852213|1|0|False|1|1
57734|2-(4-amino-3-propoxybenzoyl)oxyethyl-diethylazanium;chloride|CCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N|21|295.403|1.1390999999999998|65.99|4|2|0.5625|9|1|1|21|0|0.529485086576004|0.4424137530816719|3.225990570034292|-0.4172593959631857|1|0|False|1|1
57736|3-(4-azaniumyl-2-propoxybenzoyl)oxypropyl-diethylazanium;dichloride|CCCOc1cc([NH3+])ccc1C(=O)OCCC[NH+](CC)CC|22|310.43800000000005|0.8204000000000016|67.61|3|2|0.5882352941176471|10|1|1|22|0|0.4965465912072822|0.344145593010304|3.9015377329749032|-0.3653912197791727|1|0|False|1|1
57738|2-(4-azaniumyl-2-propoxybenzoyl)oxyethyl-dimethylazanium;dichloride|CCCOc1cc([NH3+])ccc1C(=O)OCC[NH+](C)C|19|268.357|-0.3498999999999981|67.61|3|2|0.5|7|1|1|19|0|0.6642995615583974|0.4172389953555102|3.8945406595008496|-0.3448687436248841|1|0|False|1|1
57747|[3-[4-(butylamino)benzoyl]oxy-2-hydroxypropyl]azanium;chloride|CCCCNc1ccc(C(=O)OCC(O)C[NH3+])cc1|19|267.34899999999993|0.6582000000000003|86.2|4|3|0.5|8|1|1|19|2|0.4768331132335717|0.4343313876953481|2.989556078304544|-0.3969109969922563|1|0|False|1|1
57749|2-[4-(butylamino)benzoyl]oxyethyl-dimethylazanium;bromide|CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1|19|265.37699999999995|1.1999000000000002|42.77|3|2|0.5333333333333333|8|1|1|19|0|0.5481348501219238|0.3779157670835962|2.855982760650788|-0.577133513592742|1|0|False|1|1
57762|4-(carboxymethoxy)-3,5-dipropylbenzoic acid|CCCc1cc(C(=O)O)cc(CCC)c1OCC(=O)O|20|280.31999999999994|2.7532000000000005|83.83|3|2|0.4666666666666667|8|1|1|20|0|0.7645746632079253|0.435296872516863|2.214092718468361|0.11513882135819|1|0|False|1|1
57763|4-chloro-N'-[[4-(dimethylamino)phenyl]methyl]benzohydrazide|CN(C)c1ccc(CNNC(=O)c2ccc(Cl)cc2)cc1|21|303.793|2.840600000000001|44.37|3|2|0.1875|5|2|2|21|0|0.8349393267911549|0.5915463587654464|1.865941143248336|-1.501916125336324|1|0|True|1|1
57765|4-hydroxy-3,5-bis(prop-2-enyl)benzoic acid|C=CCc1cc(C(=O)O)cc(CC=C)c1O|16|218.25199999999995|2.547400000000001|57.53|2|2|0.1538461538461538|5|1|1|16|0|0.7465408969593986|0.3310708571116853|2.544714843863538|0.7560714695178875|1|0|False|1|1
57767|3,5-bis(prop-2-enyl)-4-propoxybenzoic acid|C=CCc1cc(C(=O)O)cc(CC=C)c1OCCC|19|260.3329999999999|3.630600000000003|46.53|2|1|0.3125|8|1|1|19|0|0.7259118011861632|0.3187458089923082|2.512824979027476|0.2441783069248631|1|0|False|1|1
57768|2-(4-carboxy-2,6-dipropylphenoxy)ethyl-diethylazanium;chloride|CCCc1cc(C(=O)O)cc(CCC)c1OCC[NH+](CC)CC|23|322.469|2.5933|50.97|2|2|0.631578947368421|11|1|1|23|0|0.6582827245598768|0.269640865849604|3.393706805940867|0.2480208655479478|1|0|False|1|1
57769|4-[2-(diethylamino)ethoxy]-3,5-dipropylbenzoic acid|CCCc1cc(C(=O)O)cc(CCC)c1OCCN(CC)CC|23|321.461|4.010400000000003|49.77|3|1|0.631578947368421|11|1|1|23|0|0.668830943186143|0.3267513132483514|2.329911201545261|-0.3002119488768348|1|0|False|1|1
57770|3,5-dimethoxy-N'-propan-2-ylbenzohydrazide|COc1cc(OC)cc(C(=O)NNC(C)C)c1|17|238.287|1.3466|59.59|4|2|0.4166666666666667|5|1|1|17|0|0.7600936912581032|0.4753885815266648|2.075226782509453|-0.9873872118067232|1|0|False|1|1
57771|N'-[[4-(dimethylamino)phenyl]methyl]benzohydrazide|CN(C)c1ccc(CNNC(=O)c2ccccc2)cc1|20|269.348|2.1872|44.37|3|2|0.1875|5|2|2|20|0|0.8178155487624542|0.566060339391199|1.7985651881039877|-1.2821429518181402|1|0|True|1|1
57774|4-phenylmethoxy-3,5-dipropylbenzoic acid|CCCc1cc(C(=O)O)cc(CCC)c1OCc1ccccc1|23|312.40899999999993|4.868800000000004|46.53|2|1|0.35|8|2|2|23|0|0.756205449387817|0.4770776620217081|2.006401311435372|0.0357177864253826|1|0|False|1|1
57775|N-[5-(4-aminophenoxy)pentyl]formamide|Nc1ccc(OCCCCCNC=O)cc1|16|222.288|1.5638999999999998|64.35|3|2|0.4166666666666667|8|1|1|16|0|0.3983923549400741|0.3982864032916743|2.05781603387676|-0.2628431015930875|1|0|True|1|1
57776|3-[(4-aminobenzoyl)-(1-phenylethyl)amino]propyl-diethylazanium;chloride|CC[NH+](CC)CCCN(C(=O)c1ccc(N)cc1)C(C)c1ccccc1|26|354.5180000000001|2.787000000000001|50.77|2|2|0.4090909090909091|9|2|2|26|2|0.6805080782210556|0.4543199769545996|3.45134710200578|-0.8397622430614228|1|0|False|1|1
57777|4-amino-N-[3-(diethylamino)propyl]-N-(1-phenylethyl)benzamide|CCN(CC)CCCN(C(=O)c1ccc(N)cc1)C(C)c1ccccc1|26|353.51000000000005|4.204100000000003|49.57|3|1|0.4090909090909091|9|2|2|26|2|0.6873113918169924|0.5497511781023262|2.5373093780858653|-1.239994506615654|1|0|False|1|1
57778|3-[(4-aminobenzoyl)-[(4-methoxyphenyl)methyl]amino]propyl-diethylazanium;chloride|CC[NH+](CC)CCCN(Cc1ccc(OC)cc1)C(=O)c1ccc(N)cc1|27|370.5170000000001|2.2346000000000004|60.0|3|2|0.4090909090909091|10|2|2|27|0|0.630750100007528|0.5196450433544798|2.90560673106879|-0.900650585590722|1|0|False|1|1
57779|4-amino-N-[3-(diethylamino)propyl]-N-[(4-methoxyphenyl)methyl]benzamide|CCN(CC)CCCN(Cc1ccc(OC)cc1)C(=O)c1ccc(N)cc1|27|369.5090000000001|3.6517000000000017|58.8|4|1|0.4090909090909091|10|2|2|27|0|0.6495871780263774|0.5999565131896202|2.027649443619397|-1.286059431976278|1|0|False|1|1
57780|(4-methoxyphenyl)-[3-(morpholin-4-ium-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;chloride|COc1ccc(C(=O)c2ccc3c(c2)OC(C[NH+]2CCOCC2)CO3)cc1|27|370.4250000000002|0.9811|58.43000000000001|5|1|0.3809523809523809|5|4|2|27|2|0.7955682316629745|0.7773736822198846|3.683928740644431|-0.185456178910537|1|0|False|1|1
57781|(4-methoxyphenyl)-[3-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone|COc1ccc(C(=O)c2ccc3c(c2)OC(CN2CCOCC2)CO3)cc1|27|369.4170000000002|2.3982|57.23|6|0|0.3809523809523809|5|4|2|27|2|0.7546758164921988|0.6219054863269771|2.6295844368469616|-0.6516488735792406|1|0|False|1|1
57782|1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione|CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O|20|280.32800000000003|-0.0152000000000003|82.05000000000001|7|1|0.6153846153846154|5|2|2|20|2|0.7806627996477784|0.5931968565672123|2.891534250926181|-0.588903110842965|1|0|False|1|1
57783|pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3(8),4,9,12,14,16(20),17-nonaene-6,7-diol|OC1C=Cc2c(ccc3c2-c2cccc4cccc-3c24)C1O|22|286.33000000000004|3.9083000000000014|40.46|2|2|0.1|0|5|3|22|4|0.5143431983728702|0.3915066659222925|3.37680158487552|1.1788262108657903|1|0|False|1|1
57785|N-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-oxazol-2-amine|COc1ccc2nc(NC3=NCCO3)sc2c1|17|249.295|2.103|55.74|6|1|0.2727272727272727|2|3|2|17|0|0.8851993382811174|0.5569225044936827|2.5761287356867086|-1.7057976080869353|1|0|False|1|1
57786|2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-benzothiazole|FC(F)(F)C(=Cc1nc2ccccc2s1)C(F)(F)F|19|297.223|4.804300000000001|12.89|2|0|0.1818181818181818|1|2|2|19|0|0.6886700791065273|0.2401078376026333|2.822294192393296|-1.2895326025381628|1|0|False|1|1
57790|N-[2-(dimethylamino)ethyl]-6-fluoro-4H-thiochromeno[4,3-c][1,2]oxazole-3-carboxamide|CN(C)CCNC(=O)c1onc2c1CSc1c(F)cccc1-2|22|321.377|2.377800000000001|58.370000000000005|5|1|0.3333333333333333|4|3|2|22|0|0.9367832543019626|0.7423569434775581|2.8827047467649205|-1.6084695786114689|1|0|False|1|1
57791|2-chloro-N-(2-ethoxyethyl)-N-(3-methoxyphenyl)acetamide|CCOCCN(C(=O)CCl)c1cccc(OC)c1|18|271.744|2.3035000000000005|38.77|3|0|0.4615384615384615|7|1|1|18|0|0.56422979659751|0.3236056529510102|2.1605465029149915|-1.6646455461851|1|0|False|1|1
57796|[3-ethoxycarbonyl-5-hydroxy-2-(4-methylphenyl)sulfanyl-1-benzofuran-4-yl]methyl-dimethylazanium;chloride|CCOC(=O)c1c(Sc2ccc(C)cc2)oc2ccc(O)c(C[NH+](C)C)c12|27|386.49300000000017|3.419220000000002|64.11|5|2|0.2857142857142857|6|3|3|27|0|0.6357898450649152|0.9291779666148609|3.350282884914945|-0.2885021460505332|1|0|True|1|1
57798|diethyl-[(6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]azanium;chloride|CC[NH+](CC)Cc1oc2cc(OC)ccc2c1-c1ccccc1|23|310.417|3.533100000000002|26.81|2|1|0.3|6|3|3|23|0|0.7537750502085174|0.471687382472351|3.031608304442365|0.1094250067277522|1|0|False|1|1
57799|N-ethyl-N-[(6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]ethanamine|CCN(CC)Cc1oc2cc(OC)ccc2c1-c1ccccc1|23|309.409|4.950200000000005|25.610000000000003|3|0|0.3|6|3|3|23|0|0.6439985772963194|0.4804312023361963|2.1327348778689377|-0.2945974160148999|1|0|False|1|1
57800|4-[(benzylamino)methyl]-2-bromo-3-phenyl-1-benzofuran-5-ol|Oc1ccc2oc(Br)c(-c3ccccc3)c2c1CNCc1ccccc1|26|408.2950000000002|5.857700000000005|45.400000000000006|3|2|0.0909090909090909|5|4|4|26|0|0.4350366162377075|0.6391049088360838|2.318170380151921|-0.1528748056381192|0|0|True|1|1
57801|4-bromo-6-(diethylaminomethyl)-2-phenyl-1-benzofuran-5-ol|CCN(CC)Cc1cc2oc(-c3ccccc3)cc2c(Br)c1O|23|374.278|5.409700000000004|36.61|3|1|0.2631578947368421|5|3|3|23|0|0.6488494310591321|0.6576362803275573|2.398980246346614|-0.1827912978512782|0|0|True|1|1
57805|N,N-dimethyl-2-(6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]pyridin-8-yl)ethanamine|CN(C)CCC1CCc2oc3ccncc3c2C1|18|244.338|2.884400000000001|29.270000000000003|3|0|0.5333333333333333|3|3|2|18|2|0.8310704285873134|0.3831819965946168|3.2107028164379017|-0.3600316723392222|1|0|False|1|1
57807|N,N-dimethyl-3-(6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]pyridin-8-yl)propan-1-amine|CN(C)CCCC1CCc2oc3ccncc3c2C1|19|258.365|3.2745000000000024|29.270000000000003|3|0|0.5625|4|3|2|19|2|0.8425328725873436|0.4112333167854206|3.170892434024296|-0.1579060167527894|1|0|False|1|1
57809|4-prop-2-enoxy-3,5-bis(prop-2-enyl)benzoic acid|C=CCOc1c(CC=C)cc(C(=O)O)cc1CC=C|19|258.317|3.406600000000002|46.53|2|1|0.1875|8|1|1|19|0|0.7267717240854354|0.3177263172852305|2.6930566358322103|0.3049856517636421|1|0|False|1|1
57813|4-prop-2-enoxy-3,5-dipropylbenzoic acid|C=CCOc1c(CCC)cc(C(=O)O)cc1CCC|19|262.349|3.854600000000002|46.53|2|1|0.4375|8|1|1|19|0|0.7236402906547728|0.3196943493793231|2.3488519021044|0.3001350664902525|1|0|False|1|1
57814|4-[(4-prop-2-enoxy-3,5-dipropylbenzoyl)amino]benzoic acid|C=CCOc1c(CCC)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1CCC|28|381.47200000000015|5.106900000000004|75.63|3|2|0.3043478260869565|10|2|2|28|0|0.5610556902731185|0.5443511585227125|2.2574548819407703|-0.4754318285318284|0|0|False|1|1
57815|diethyl-[2-(4-prop-2-enoxy-3,5-dipropylbenzoyl)oxyethyl]azanium;chloride|C=CCOc1c(CCC)cc(C(=O)OCC[NH+](CC)CC)cc1CCC|26|362.53400000000016|3.2379000000000016|39.97|3|1|0.5909090909090909|13|1|1|26|0|0.4325229104329389|0.3186296683392411|3.444850643309815|0.078080476078173|1|0|False|1|1
57820|2-(4-amino-2-phenylmethoxybenzoyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(N)cc1OCc1ccccc1|25|343.44700000000006|1.9293|65.99000000000001|4|2|0.35|9|2|2|25|0|0.5393079705851057|0.666211532126688|2.949554594789861|-0.4798407993005801|1|0|False|1|1
57827|3-(4-azaniumyl-2-butoxybenzoyl)oxypropyl-diethylazanium;dichloride|CCCCOc1cc([NH3+])ccc1C(=O)OCCC[NH+](CC)CC|23|324.46500000000003|1.2105000000000017|67.61|3|2|0.6111111111111112|11|1|1|23|0|0.474838752854939|0.3413276985700451|3.816513330666142|-0.3000972839948174|1|0|False|1|1
57831|3-pyrrolidin-1-yl-1-(6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]pyridin-8-yl)propan-1-one|O=C(CCN1CCCC1)C1CCc2oc3ccncc3c2C1|22|298.3860000000001|2.987700000000002|46.34|4|0|0.5555555555555556|4|4|2|22|2|0.8703069764056062|0.5588716994387865|3.176498617455227|-0.5696957823540864|1|0|False|1|1
57832|2-(4-butoxyanilino)acetic acid|CCCCOc1ccc(NCC(=O)O)cc1|16|223.272|2.362|58.56|3|2|0.4166666666666667|7|1|1|16|0|0.6965791020905637|0.4110279059697027|1.648545398425254|-0.7956650157821374|1|0|True|1|1
57834|N-naphthalen-1-yl-1,3-oxazol-2-amine|c1ccc2c(Nc3ncco3)cccc2c1|16|210.236|3.571400000000001|38.06|3|1|0.0|2|3|3|16|0|0.7021939735935712|0.4810038495736904|2.1256100138098706|-0.8882720786658688|1|0|False|1|1
57835|2-methyl-3a,4,5,9b-tetrahydrobenzo[e]isoindole-1,3-dione|CN1C(=O)C2CCc3ccccc3C2C1=O|16|215.252|1.3312|37.38|2|0|0.3846153846153846|0|3|1|16|4|0.6121908323303978|0.1843124517178771|2.972144058806327|0.3439147321294749|1|0|False|1|1
57836|benzyl-[2-(dibutylcarbamoyloxy)ethyl]-diethylazanium;bromide|CCCCN(CCCC)C(=O)OCC[N+](CC)(CC)Cc1ccccc1|26|363.566|5.082000000000005|29.540000000000003|2|0|0.6818181818181818|13|1|1|26|0|0.4573034867035497|0.2031619421010536|2.589551301897803|-0.2983192125729461|0|0|False|1|1
57837|benzyl-[2-(dibutylcarbamoyloxy)ethyl]-diethylazanium|CCCCN(CCCC)C(=O)OCC[N+](CC)(CC)Cc1ccccc1|26|363.566|5.082000000000005|29.540000000000003|2|0|0.6818181818181818|13|1|1|26|0|0.4573034867035497|0.2031619421010536|2.589551301897803|-0.2983192125729461|0|0|False|1|1
57840|1-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]ethanol|CCN(CC)CCNCC(O)c1ccc(Cl)cc1|18|270.80400000000003|2.3048|35.5|3|2|0.5714285714285714|8|1|1|18|2|0.7118610857145156|0.3692181412335917|2.4319920353728133|-1.1485290234064949|1|0|False|1|1
57841|2,2,3,3,4,4-hexafluoro-1-(2-hydroxy-2-phenylethyl)cyclobutan-1-ol|OC(CC1(O)C(F)(F)C(F)(F)C1(F)F)c1ccccc1|20|300.198|2.760700000000001|40.46|2|2|0.5|3|2|1|20|2|0.8427685988495507|0.3076283259923466|3.575346676961683|0.4593674776525949|1|0|False|1|1
57842|1-(2-chloroethyl)-3-[2-(hydroxymethyl)-6-methylphenyl]urea|Cc1cccc(CO)c1NC(=O)NCCCl|16|242.706|1.84762|61.36|2|3|0.3636363636363636|4|1|1|16|0|0.7059884973505116|0.300678585706066|2.149144279544135|-1.2212678075413188|1|0|False|1|1
57844|phenyl-(1-piperidin-1-ylcyclopentyl)methanol|OC(c1ccccc1)C1(N2CCCCC2)CCCC1|19|259.3929999999999|3.5187000000000026|23.47|2|1|0.6470588235294118|3|3|1|19|2|0.8975011206177707|0.256149570124133|3.0522105309273915|0.2542511210439369|1|0|False|1|1
57845|2-[2-(aminomethyl)-6-methoxy-4-prop-2-enylphenoxy]-N,N-dimethylethanamine|C=CCc1cc(CN)c(OCCN(C)C)c(OC)c1|19|264.3689999999999|1.8228|47.72|4|1|0.4666666666666667|8|1|1|19|0|0.7276570141147267|0.4505030265200446|2.4207134405659367|0.0488391538528157|1|0|False|1|1
57846|4-[[4-[bis(2-chloroethyl)aminomethyl]phenyl]diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc(CN(CCCl)CCCl)cc2)cc1|25|379.335|5.447600000000005|31.200000000000003|4|0|0.3684210526315789|9|2|2|25|0|0.428683384726123|0.4862665021600585|2.57294701082453|-1.063183213440632|0|0|True|1|1
57848|N,N-bis(2-chloroethyl)-1-phenylethanamine|CC(c1ccccc1)N(CCCl)CCCl|15|246.18099999999995|3.5272000000000023|3.24|1|0|0.5|6|1|1|15|2|0.6938988609927934|0.2467654384429383|2.6957900358771205|-0.6550773237439532|1|0|False|1|1
57849|N-[(4-chlorophenyl)methyl]-N-ethyl-2-iodoethanamine|CCN(CCI)Cc1ccc(Cl)cc1|14|323.605|3.5969000000000024|3.24|1|0|0.4545454545454545|5|1|1|14|0|0.5910421841501721|0.2660657498360322|2.104516088650719|-1.6574790105072073|1|0|False|1|1
57851|3-(2-chlorophenyl)-N,N-diethyl-1-phenylpropan-1-amine|CCN(CC)C(CCc1ccccc1Cl)c1ccccc1|21|301.86100000000005|5.355700000000005|3.24|1|0|0.3684210526315789|7|2|2|21|2|0.6655733867642596|0.370269941991844|2.415872075966913|-1.0183736400609664|0|0|False|1|1
57852|3-(4-chlorophenyl)-N,N-diethyl-1-phenylpropan-1-amine|CCN(CC)C(CCc1ccc(Cl)cc1)c1ccccc1|21|301.86100000000005|5.355700000000005|3.24|1|0|0.3684210526315789|7|2|2|21|2|0.6655733867642596|0.370269941991844|2.334461306736144|-0.8592166116157761|0|0|False|1|1
57853|3-(4-chlorophenyl)-N,N-dimethyl-1-phenylpropan-1-amine|CN(C)C(CCc1ccc(Cl)cc1)c1ccccc1|19|273.807|4.575500000000004|3.24|1|0|0.2941176470588235|5|2|2|19|2|0.7709791416988317|0.3571326923122491|2.1847776554695155|-0.5830147069638001|1|0|False|1|1
57854|N,N-diethyl-1,3-diphenylpropan-1-amine|CCN(CC)C(CCc1ccccc1)c1ccccc1|20|267.41600000000005|4.702300000000005|3.24|1|0|0.3684210526315789|7|2|2|20|2|0.7024201821338653|0.3571125945836285|2.252744065249788|-0.572544988319765|1|0|False|1|1
57855|N-(2-phenylpropan-2-yl)-4,5-dihydro-1,3-oxazol-2-amine|CC(C)(NC1=NCCO1)c1ccccc1|15|204.273|1.8975|33.620000000000005|3|1|0.4166666666666667|2|2|1|15|0|0.7978580111927132|0.293613918284181|2.7335388433119654|-0.636060231069327|1|0|False|1|1
57856|N-(2-methyl-1-phenylpropyl)-4,5-dihydro-1,3-oxazol-2-amine|CC(C)C(NC1=NCCO1)c1ccccc1|16|218.3|2.3595000000000006|33.620000000000005|3|1|0.4615384615384615|3|2|1|16|2|0.8446021215517288|0.3237969529425287|2.991539840582073|-0.507208612211375|1|0|False|1|1
57857|8-[3-(4-methylpiperazin-1-yl)propyl]-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]pyridine;trihydrochloride|CN1CCN(CCCC2CCc3oc4ccncc4c3C2)CC1|23|313.44500000000016|2.960300000000001|32.510000000000005|4|0|0.631578947368421|4|4|2|23|2|0.8685837887963571|0.5185944427600305|3.095371576924866|-0.4906068272859563|1|0|False|1|1
57858|8-[3-(4-methylpiperazin-1-yl)propyl]-6,7,8,9-tetrahydro-[1]benzofuro[3,2-c]pyridine|CN1CCN(CCCC2CCc3oc4ccncc4c3C2)CC1|23|313.44500000000016|2.960300000000001|32.510000000000005|4|0|0.631578947368421|4|4|2|23|2|0.8685837887963571|0.5185944427600305|3.095371576924866|-0.4906068272859563|1|0|False|1|1
57861|N-methyl-3-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)propan-1-amine|CNCCC=C1c2ccccc2CCc2oc(C)nc21|20|268.36|3.1228200000000017|38.06|3|1|0.3529411764705882|3|3|2|20|0|0.8691447451065571|0.5013202534714543|2.9156325062667694|0.154653321903955|1|0|False|1|1
57862|(2S,3R)-N-[2-(diethylamino)ethyl]-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide|CCN(CC)CCNC(=O)C1Oc2ccccc2OC1c1ccccc1|26|354.4500000000001|3.0257000000000005|50.80000000000001|4|1|0.3809523809523809|7|3|2|26|4|0.8303671880258502|0.7442655912507697|2.9692213806139627|-0.2752526663686077|1|0|False|1|1
57863|3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethoxy]ethyl]azanium|CC[NH+](CC)CCOCCOC(=O)C1Oc2ccccc2OC1c1ccccc1|29|400.49500000000006|2.0522|58.43000000000001|5|1|0.4347826086956521|10|3|2|29|4|0.4887123156142973|0.6270188243408594|3.91642072475944|0.1680914010378449|1|0|False|1|1
57868|2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine|CN(CCCl)CC1COc2ccccc2O1|16|241.718|1.997|21.700000000000003|3|0|0.5|4|2|1|16|2|0.7530348352533277|0.2636518031091512|2.7489672653312365|-0.6587900428143|1|0|False|1|1
57869|N'-heptyl-5-methyl-1,2-oxazole-3-carbohydrazide|CCCCCCCNNC(=O)c1cc(C)on1|17|239.319|2.1878200000000003|67.16|4|2|0.6666666666666666|8|1|1|17|0|0.538772353915307|0.4783344773072513|2.299748312609786|-1.5409171167047533|1|0|False|1|1
57870|[2-[5-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-2,4-dimethylanilino]-2-oxoethyl]-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CC(=O)Nc1cc(NC(=O)C[N+](C)(CC)CC)c(C)cc1C|28|392.58800000000025|3.153240000000001|58.2|2|2|0.6363636363636364|10|1|1|28|0|0.6011043872921187|0.3064786013650336|3.0947110789661973|-0.6564027159527213|1|0|False|1|1
57871|[2-[5-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-2,4-dimethylanilino]-2-oxoethyl]-diethyl-methylazanium|CC[N+](C)(CC)CC(=O)Nc1cc(NC(=O)C[N+](C)(CC)CC)c(C)cc1C|28|392.58800000000025|3.153240000000001|58.2|2|2|0.6363636363636364|10|1|1|28|0|0.6011043872921187|0.3064786013650336|3.0947110789661973|-0.6564027159527213|1|0|False|1|1
57873|N-(2-phenylphenyl)-4,5-dihydro-1,3-oxazol-2-amine|c1ccc(-c2ccccc2NC2=NCCO2)cc1|18|238.29|3.1517|33.620000000000005|3|1|0.1333333333333333|2|3|2|18|0|0.8715355613332025|0.435573271010779|2.1804564516329403|-0.48029128849145|1|0|False|1|1
57874|2-[2-(diethylamino)ethoxy]-3-phenylbenzamide|CCN(CC)CCOc1c(C(N)=O)cccc1-c1ccccc1|23|312.413|3.1731000000000016|55.56|3|1|0.3157894736842105|8|2|2|23|0|0.8142964118446118|0.6075207590652747|2.0028609564057867|-0.886796949633013|1|0|False|1|1
57876|2-(4-ethoxycarbonyl-2,6-dipropylphenoxy)ethyl-diethylazanium;chloride|CCCc1cc(C(=O)OCC)cc(CCC)c1OCC[NH+](CC)CC|25|350.52300000000014|3.0718000000000014|39.97|3|1|0.6666666666666666|12|1|1|25|0|0.5890510329074732|0.3150189360380409|3.3002927077485484|0.00727456426714|1|0|False|1|1
57878|4-ethoxy-3,5-dipropylbenzoic acid|CCCc1cc(C(=O)O)cc(CCC)c1OCC|18|250.3379999999999|3.688500000000003|46.53|2|1|0.5333333333333333|7|1|1|18|0|0.8024298668474386|0.3262043870455802|2.1337366190845355|0.1290332400917112|1|0|False|1|1
57880|4-hydroxy-3,5-dipropylbenzoic acid|CCCc1cc(C(=O)O)cc(CCC)c1O|16|222.284|2.9954000000000014|57.53|2|2|0.4615384615384615|5|1|1|16|0|0.8047533313868536|0.3338326256720952|2.117750979820604|0.5498260383528|1|0|False|1|1
57883|4-propoxy-3,5-dipropylbenzoic acid|CCCOc1c(CCC)cc(C(=O)O)cc1CCC|19|264.36499999999995|4.078600000000003|46.53|2|1|0.5625|8|1|1|19|0|0.769239860037244|0.3205814110440778|2.168620245299664|0.1629430067516737|1|0|False|1|1
57887|benzyl-[2-hydroxy-3-[4-(propylamino)benzoyl]oxypropyl]-methylazanium;chloride|CCCNc1ccc(C(=O)OCC(O)C[NH+](C)Cc2ccccc2)cc1|26|357.474|1.7411000000000003|63.0|4|3|0.3809523809523809|10|2|2|26|4|0.5670180079479902|0.5405711577543468|3.5520911436077256|-0.3462077760380334|1|0|False|1|1
57889|diethyl-[2-hydroxy-3-[4-(propylamino)benzoyl]oxypropyl]azanium;chloride|CCCNc1ccc(C(=O)OCC(O)C[NH+](CC)CC)cc1|22|309.43|0.9509000000000004|63.0|4|3|0.5882352941176471|10|1|1|22|2|0.5632559931854304|0.3593120659418912|3.564856692923265|-0.3404767937640849|1|0|False|1|1
57891|[2-hydroxy-3-[4-(propylamino)benzoyl]oxypropyl]-methylazanium;chloride|CCCNc1ccc(C(=O)OCC(O)C[NH2+]C)cc1|19|267.34899999999993|0.2194000000000009|75.17|4|3|0.5|8|1|1|19|2|0.5890165295588586|0.4321093160842936|3.288996136359696|-0.4132537960913089|1|0|False|1|1
57897|[2-hydroxy-3-[4-(propylamino)benzoyl]oxypropyl]-propylazanium;chloride|CCCNc1ccc(C(=O)OCC(O)C[NH2+]CCC)cc1|21|295.403|0.9996000000000002|75.17|4|3|0.5625|10|1|1|21|2|0.4445420573310244|0.3599831752872676|3.471040563580993|-0.3738962917016605|1|0|False|1|1
57903|4-chloro-1,1,1-trifluoro-4-(3-nitrophenyl)-2-(trifluoromethyl)butan-2-ol|O=[N+]([O-])c1cccc(C(Cl)CC(O)(C(F)(F)F)C(F)(F)F)c1|22|351.62999999999994|4.120500000000001|63.370000000000005|3|1|0.4545454545454545|4|1|1|22|2|0.383957682472626|0.4612039797739862|3.2392209336006204|-0.7421737856863636|1|0|False|1|1
57905|2-[4,5-dihydro-1H-imidazol-2-yl-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]amino]butan-2-ol|CCC(C)(O)N(Cc1c(-c2ccc(OC)cc2)[nH]c2ccccc12)C1=NCCN1|29|392.50300000000016|3.723200000000002|72.88|5|3|0.3478260869565217|6|4|3|29|2|0.5591873921289399|0.8566266187024844|3.457879391884513|-0.1226796019401345|1|0|False|1|1
57906|2-[3-[4-(phenoxymethyl)phenyl]propylamino]butan-1-ol|CCC(CO)NCCCc1ccc(COc2ccccc2)cc1|23|313.441|3.558700000000002|41.49|3|2|0.4|10|2|2|23|2|0.6590722859068169|0.4558877120224839|2.273768676269772|-0.3650661520560608|1|0|False|1|1
57907|1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-ol|OC(CCc1ccccc1)(C(F)(F)F)C(F)(F)F|18|272.188|3.4749000000000017|20.23|1|1|0.4545454545454545|3|1|1|18|0|0.8351775212357608|0.2097953723054917|2.3162916944043523|-0.1394799492795277|1|0|False|1|1
57908|(7-chloroquinolin-4-yl)-(1-oxo-1-piperidin-1-ylbutan-2-yl)azanium;chloride|CCC([NH2+]c1ccnc2cc(Cl)ccc12)C(=O)N1CCCCC1|23|332.8550000000002|2.874200000000001|49.81|2|1|0.4444444444444444|4|3|2|23|2|0.9355674304276588|0.4934289403723429|3.5455393473896955|-0.9415003823129872|1|0|False|1|1
57909|2-[(7-chloroquinolin-4-yl)amino]-1-piperidin-1-ylbutan-1-one|CCC(Nc1ccnc2cc(Cl)ccc12)C(=O)N1CCCCC1|23|331.8470000000002|4.091200000000002|45.23|3|1|0.4444444444444444|4|3|2|23|2|0.9173253162533423|0.5931178373230265|2.6281267599771088|-1.273858610533983|1|0|False|1|1
57911|1-(3-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-ol|OC(C=C(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1|19|304.617|4.424400000000001|20.23|1|1|0.2727272727272727|2|1|1|19|2|0.6330563274237476|0.2015686149018103|3.271606017583593|-0.4027885887633737|1|0|False|1|1
57912|1-(2-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-ol|OC(C=C(C(F)(F)F)C(F)(F)F)c1ccccc1Cl|19|304.617|4.424400000000001|20.23|1|1|0.2727272727272727|2|1|1|19|2|0.6330563274237476|0.2015686149018103|3.3524590788080832|-0.2150477673399736|1|0|False|1|1
57914|4,4,4-trifluoro-1-(3-nitrophenyl)-3-(trifluoromethyl)but-2-en-1-ol|O=[N+]([O-])c1cccc(C(O)C=C(C(F)(F)F)C(F)(F)F)c1|21|315.1689999999999|3.6792000000000007|63.370000000000005|3|1|0.2727272727272727|3|1|1|21|2|0.4004261498818505|0.4216990454377992|3.334433870838708|-0.5876491377914286|1|0|False|1|1
57915|4,4,4-trifluoro-1-thiophen-2-yl-3-(trifluoromethyl)but-2-en-1-ol|OC(C=C(C(F)(F)F)C(F)(F)F)c1cccs1|17|276.201|3.832500000000002|20.23|2|1|0.3333333333333333|2|1|1|17|2|0.6425766951974753|0.2341423162929107|3.6516902821305433|-0.6514600284043588|1|0|False|1|1
57917|4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-1-(furan-2-yl)but-2-en-1-one|O=C(C=C(C(F)(F)Cl)C(F)(F)Cl)c1ccco1|17|291.027|4.051900000000001|30.21|2|0|0.2222222222222222|4|1|1|17|0|0.3623600852519157|0.2485249051925279|3.243294204218178|-0.6521864149544412|1|0|False|1|1
57919|4-(diethylamino)-1,1-diphenylbut-3-en-2-one|CCN(C=CC(=O)C(c1ccccc1)c1ccccc1)CC|22|293.4100000000001|4.243100000000004|20.31|2|0|0.25|7|2|2|22|0|0.7115363814990661|0.3323222780774824|2.376336543999944|-0.2318105777262636|1|0|False|1|1
57921|4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-3-en-2-one|CCN(C=CC(=O)C(c1ccccc1)c1cccs1)CC|21|299.4390000000001|4.304600000000004|20.31|3|0|0.2777777777777778|7|2|2|21|2|0.7102687973177217|0.4099528736617131|3.109808999043836|-0.9199677284439426|1|0|False|1|1
57923|4-morpholin-4-yl-1,1-diphenylbut-3-en-2-one|O=C(C=CN1CCOCC1)C(c1ccccc1)c1ccccc1|23|307.39300000000003|3.233500000000002|29.540000000000003|3|0|0.25|5|3|2|23|0|0.7943428129656407|0.4451732718863166|2.4058160173177257|-0.5307054653417392|1|0|False|1|1
57925|1,1-diphenyl-4-piperidin-1-ylbut-3-en-2-one|O=C(C=CN1CCCCC1)C(c1ccccc1)c1ccccc1|23|305.42100000000005|4.387200000000004|20.31|2|0|0.2857142857142857|5|3|2|23|0|0.7637304886602742|0.3345432501660544|2.335280044467046|-0.3337455566587869|1|0|False|1|1
57927|1,1-diphenyl-4-pyrrolidin-1-ylbut-3-en-2-one|O=C(C=CN1CCCC1)C(c1ccccc1)c1ccccc1|22|291.39400000000006|3.997100000000003|20.31|2|0|0.25|5|3|2|22|0|0.7761496989814807|0.3293411638470115|2.335499215174924|-0.3331008328251408|1|0|False|1|1
57930|4,4,4-trifluoro-3-(trifluoromethyl)-1-[4-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]phenyl]but-2-en-1-one|O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccc(C(=O)C=C(C(F)(F)F)C(F)(F)F)cc1|30|458.198|6.154000000000004|34.14|2|0|0.25|4|1|1|30|0|0.3081468276012336|0.2908556221416525|2.883282067501254|-0.1540820727933333|0|0|False|1|1
57932|1-phenyl-4-piperidin-1-yl-1-thiophen-2-ylbut-3-en-2-one|O=C(C=CN1CCCCC1)C(c1ccccc1)c1cccs1|22|311.45000000000005|4.448700000000004|20.31|3|0|0.3157894736842105|5|3|2|22|2|0.7604425274348934|0.4126345677222032|3.0386633511830388|-0.9952562450225954|1|0|False|1|1
57935|1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol|ON=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1|19|307.215|3.1722|52.82000000000001|4|2|0.4444444444444444|3|1|1|19|0|0.3899220257015593|0.4734350255271263|3.05361472060458|-0.9463843744138996|1|0|False|1|1
57936|1-(4-pentan-3-yloxyphenyl)ethanamine|CCC(CC)Oc1ccc(C(C)N)cc1|15|207.317|3.2737000000000016|35.25|2|1|0.5384615384615384|5|1|1|15|2|0.8038572117590191|0.2879794372618293|2.483373150323649|-0.2404300919221266|1|0|False|1|1
57938|2-(dimethylamino)-N-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanamide|CCC(C(=O)Nc1c(C)n(C)c(=O)n(C)c1=O)N(C)C|20|282.344|-0.3288799999999985|76.33999999999999|6|1|0.6153846153846154|4|1|1|20|2|0.8202967171615012|0.4597145056796579|3.0243754273967696|-0.9245705515888746|1|0|False|1|1
57946|5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxamide|NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21|21|320.757|2.793300000000001|80.47|4|1|0.0714285714285714|2|3|2|21|2|0.6821345133458893|0.6492785630592461|3.0432055772931728|-1.2600000761301526|1|0|False|1|1
57947|1-(4-cyclopentyloxyphenyl)ethanamine|CC(N)c1ccc(OC2CCCC2)cc1|15|205.301|3.027700000000002|35.25|2|1|0.5384615384615384|3|2|1|15|2|0.8228253616426525|0.2655959816374232|2.3071639178091434|0.0115151116653866|1|0|False|1|1
57948|2-[2-(2-chloro-6-methylanilino)-2-oxoethyl]sulfanylethyl-dimethylazanium;chloride|Cc1cccc(Cl)c1NC(=O)CSCC[NH+](C)C|18|287.836|1.4646199999999994|33.54|2|2|0.4615384615384615|6|1|1|18|0|0.7770364859969738|0.3092367201800254|3.150256242318445|-1.8137352796912665|1|0|False|1|1
57949|N-(2-chloro-6-methylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide|Cc1cccc(Cl)c1NC(=O)CSCCN(C)C|18|286.82800000000003|2.8817200000000005|32.34|3|1|0.4615384615384615|6|1|1|18|0|0.8163633540042441|0.3778501570374322|2.08354572426507|-2.220244149548712|1|0|False|1|1
57951|N,N-dimethyl-4-(2-pyrimidin-4-ylethenyl)aniline|CN(C)c1ccc(C=Cc2ccncn2)cc1|17|225.295|2.713000000000001|29.020000000000003|3|0|0.1428571428571428|3|2|2|17|0|0.803872729507087|0.3742051095734052|2.263585891102723|-0.9684203925095236|1|0|True|1|1
57952|butanedioic acid;2-(2,2-diphenylcyclopropyl)-4,5-dihydro-1H-imidazole|c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1|20|262.35599999999994|2.994300000000001|24.39|2|1|0.2777777777777778|3|4|2|20|2|0.9032005021790172|0.3648783597115572|2.99544578938772|0.25218193182712|1|0|False|1|1
57953|[amino-(4-prop-2-enoxy-3,5-dipropylphenyl)methylidene]azanium;chloride|C=CCOc1c(CCC)cc(C(N)=[NH2+])cc1CCC|19|261.38899999999995|1.6208|60.84|1|2|0.4375|8|1|1|19|0|0.4242404217511881|0.280461884032565|3.0897782334653456|0.116081517895642|1|0|False|1|1
57954|4-prop-2-enoxy-3,5-dipropylbenzenecarboximidamide|C=CCOc1c(CCC)cc(C(=N)N)cc1CCC|19|260.381|3.440470000000001|59.1|2|2|0.4375|8|1|1|19|0|0.4271269123418363|0.3409983788940252|2.5766850381990736|0.2712179267191684|1|0|False|1|1
57955|N-(2-aminophenyl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide|CCN(CC)CCN(C(=O)c1ccc(OC)cc1)c1ccccc1N|25|341.4550000000001|3.266000000000001|58.8|4|1|0.35|8|2|2|25|0|0.7488289236663267|0.7354218921947151|2.0824881592535665|-1.2315114768929196|1|0|False|1|1
57956|N-[4-[bis(2-chloroethyl)aminomethyl]phenyl]benzamide|O=C(Nc1ccc(CN(CCCl)CCCl)cc1)c1ccccc1|23|351.277|4.218500000000003|32.34|2|1|0.2777777777777778|8|2|2|23|0|0.7225578426444426|0.4512694044808931|1.9327712415053016|-1.378759641407474|1|0|False|1|1
57957|(12-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-1(19),2(4),5,7,9,11,13,15,17-nonaen-19-yl)methanol|Cc1c2ccccc2c(CO)c2c3c(c4ccccc4c12)O3|22|286.33000000000004|5.052620000000004|32.76|2|1|0.1|1|5|4|22|0|0.2654836977808386|0.3390211793252901|2.552973597571372|0.7715670758870591|0|0|False|1|1
57958|N'-(9,10-dioxoanthracen-1-yl)-N-(2-hydroxyethyl)oxamide|O=C(NCCO)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O|25|338.3190000000001|0.5089999999999997|112.57|5|3|0.1111111111111111|3|3|2|25|0|0.602412366401766|0.6190895006691256|2.121718269143674|-0.5707414304674797|1|0|True|1|1
57959|N'-(9,10-dioxoanthracen-2-yl)-N-pentyloxamide|CCCCCNC(=O)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O|27|364.4010000000001|2.706900000000001|92.34|4|2|0.238095238095238|5|3|2|27|0|0.5377472473754392|0.7900917362095631|2.0442757594088707|-0.733661822537215|1|0|True|1|1
57960|5-oxapentacyclo[9.8.0.03,9.04,6.014,19]nonadeca-1,3(9),4(6),10,12,14,16,18-octaene-7,8-diol|OC1C2=C(O2)c2cc3c(ccc4ccccc43)cc2C1O|21|276.291|3.0997000000000017|52.99|3|2|0.1111111111111111|0|5|3|21|4|0.6202904834975815|0.5062281314879806|3.5007355973327865|0.8638628330683144|1|0|False|1|1
57961|10-methyl-5-oxapentacyclo[9.8.0.03,9.04,6.014,19]nonadeca-1,3(9),4(6),10,12,14,16,18-octaene-7,8-diol|Cc1c2c(cc3c1ccc1ccccc13)C1=C(O1)C(O)C2O|22|290.318|3.4081200000000025|52.99|3|2|0.1578947368421052|0|5|3|22|4|0.6238228358561377|0.5149236390258388|3.59879894064475|0.8022625767022636|1|0|False|1|1
57968|2-[4-(3-acetamido-2,4,6-triiodophenoxy)butoxymethyl]butanoic acid|CCC(COCCCCOc1c(I)cc(I)c(NC(C)=O)c1I)C(=O)O|26|701.0770000000001|4.745200000000004|84.86|4|2|0.5294117647058824|11|1|1|26|2|0.2575459481941989|0.3847048359497445|3.376881131811592|-0.2619314206490948|0|0|False|1|1
57970|2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]butanoic acid|CCC(OCCOc1c(I)cc(I)c(NC(C)=O)c1I)C(=O)O|23|658.9960000000001|3.717400000000002|84.86|4|2|0.4285714285714285|8|1|1|23|2|0.3289132993117523|0.5257745443008461|3.398251418924718|-0.3811430657670346|0|0|False|1|1
57972|2-[3-(3-acetamido-2,4,6-triiodophenoxy)propoxymethyl]butanoic acid|CCC(COCCCOc1c(I)cc(I)c(NC(C)=O)c1I)C(=O)O|25|687.0500000000002|4.355100000000003|84.86|4|2|0.5|10|1|1|25|2|0.2826689490811974|0.403851264229116|3.404607579197036|-0.2697348349589946|0|0|False|1|1
57973|3-carboxypropyl-bis(2-chloroethyl)azanium;2,4,6-trinitrobenzenesulfonate|O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1|19|292.161|0.3152999999999999|186.62|9|0|0.0|4|1|1|19|0|0.426940700170891|0.2058062084480011|2.9591220204475945|-0.879090065555|0|0|False|1|1
57985|2-[2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]ethoxy]butanoic acid|CCC(OCCOc1c(I)cc(I)c(N(C)C(C)=O)c1I)C(=O)O|24|673.0230000000001|3.7417000000000016|76.07000000000001|4|1|0.4666666666666667|8|1|1|24|2|0.3367558975903101|0.5122819255283815|3.587621589195092|-0.4317095119837415|0|0|False|1|1
57989|(3-cyano-4-methyl-3-phenylpentyl)-dimethylazanium;N-cyclohexylsulfamate|CC(C)C(C#N)(CC[NH+](C)C)c1ccccc1|17|231.36300000000003|1.63858|28.23|1|1|0.5333333333333333|5|1|1|17|2|0.8195978610167262|0.2288498962615149|3.88112283001744|0.0606164808056235|1|0|False|1|1
57990|4-[4-[3-(hydroxymethyl)-2-oxobenzimidazol-1-yl]piperidin-1-yl]-2,2-diphenylbutanenitrile|N#CC(CCN1CCC(n2c(=O)n(CO)c3ccccc32)CC1)(c1ccccc1)c1ccccc1|35|466.5850000000002|4.289680000000003|74.19|6|1|0.3103448275862069|7|5|4|35|0|0.4409951773263192|0.802066810838262|2.6895208501196457|-0.7015261334254285|1|1|False|1|1
57993|1-(4-chloro-3-nitrophenyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one|O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)c([N+](=O)[O-])c1|23|365.61300000000006|3.676700000000001|80.44|4|1|0.3636363636363636|4|1|1|23|0|0.3818753298489668|0.5494303544663341|2.63142385785447|-1.1030968949052176|1|0|False|1|1
57994|2-chloro-4,4,4-trifluoro-3-hydroxy-1-phenyl-3-(trifluoromethyl)butan-1-one|O=C(c1ccccc1)C(Cl)C(O)(C(F)(F)F)C(F)(F)F|20|320.616|3.332400000000001|37.3|2|1|0.3636363636363636|3|1|1|20|2|0.5267840561162296|0.3049277302240288|3.123036060880932|-0.2372056386537999|1|0|False|1|1
57995|4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol|ON=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1|21|335.631|3.764100000000001|52.82000000000001|3|2|0.3636363636363636|3|1|1|21|0|0.3822930723025583|0.4206859361816132|2.7870564409449905|-0.6973964157367665|1|0|False|1|1
57996|3-chloro-4,4,4-trifluoro-1-(3-nitrophenyl)-3-(trifluoromethyl)butan-1-one|O=C(CC(Cl)(C(F)(F)F)C(F)(F)F)c1cccc([N+](=O)[O-])c1|22|349.61400000000003|4.269800000000002|60.21|3|0|0.3636363636363636|4|1|1|22|0|0.2680300073113071|0.3828751286324419|2.83255495059335|-1.0196117300035004|1|0|False|1|1
57997|1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-4-(4-phenylpiperidin-1-yl)butan-1-one|O=C(CCCN1CCC(c2ccccc2)CC1)c1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1|37|517.1130000000003|6.6705000000000085|43.78|4|1|0.40625|8|5|3|37|0|0.339429572586954|0.8131909280361312|2.414153354876106|-0.8044803745187676|0|1|False|1|1
57998|2-hydroxyethyl-[2-[[5-[[2-[2-hydroxyethyl(dimethyl)azaniumyl]acetyl]amino]naphthalen-1-yl]amino]-2-oxoethyl]-dimethylazanium;dibromide|C[N+](C)(CCO)CC(=O)Nc1cccc2c(NC(=O)C[N+](C)(C)CCO)cccc12|30|418.5380000000002|0.8542000000000012|98.66|4|4|0.4545454545454545|10|2|2|30|0|0.4301825158330255|0.428404771069385|2.94837834793519|-0.3132033717246866|1|0|False|1|1
57999|2-hydroxyethyl-[2-[[5-[[2-[2-hydroxyethyl(dimethyl)azaniumyl]acetyl]amino]naphthalen-1-yl]amino]-2-oxoethyl]-dimethylazanium|C[N+](C)(CCO)CC(=O)Nc1cccc2c(NC(=O)C[N+](C)(C)CCO)cccc12|30|418.5380000000002|0.8542000000000012|98.66|4|4|0.4545454545454545|10|2|2|30|0|0.4301825158330255|0.428404771069385|2.94837834793519|-0.3132033717246866|1|0|False|1|1
58001|2-[(4-aminobenzoyl)-benzylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(Cc1ccccc1)C(=O)c1ccc(N)cc1|24|326.46400000000006|1.8359|50.77|2|2|0.35|8|2|2|24|0|0.7273831465048116|0.491335128011804|2.891758595845221|-0.9787862063067704|1|0|False|1|1
58002|4-amino-N-benzyl-N-[2-(diethylamino)ethyl]benzamide|CCN(CC)CCN(Cc1ccccc1)C(=O)c1ccc(N)cc1|24|325.4560000000001|3.253000000000001|49.57|3|1|0.35|8|2|2|24|0|0.7580257724790578|0.5997794111502271|1.9218131207321|-1.438944673435521|1|0|False|1|1
58005|2-(N-(4-aminobenzoyl)anilino)ethyl-diethyl-methylazanium;bromide|CC[N+](C)(CC)CCN(C(=O)c1ccc(N)cc1)c1ccccc1|24|326.46400000000006|3.402000000000001|46.33|2|1|0.35|7|2|2|24|0|0.6259685946012444|0.4984964106227353|2.4655540439440937|-0.8466526462471208|1|0|False|1|1
58006|2-(N-(4-aminobenzoyl)anilino)ethyl-diethyl-methylazanium|CC[N+](C)(CC)CCN(C(=O)c1ccc(N)cc1)c1ccccc1|24|326.46400000000006|3.402000000000001|46.33|2|1|0.35|7|2|2|24|0|0.6259685946012444|0.4984964106227353|2.4655540439440937|-0.8466526462471208|1|0|False|1|1
58008|N-(2,4-dichlorophenyl)-3-(diethylamino)butanamide|CCN(CC)C(C)CC(=O)Nc1ccc(Cl)cc1Cl|19|303.23300000000006|4.052300000000003|32.34|2|1|0.5|6|1|1|19|2|0.859496296610718|0.3154635643097961|2.5277655891045097|-1.87880096057428|1|0|False|1|1
58009|N-[5-(4-aminophenoxy)pentyl]acetamide|CC(=O)NCCCCCOc1ccc(N)cc1|17|236.315|1.954|64.35|3|2|0.4615384615384615|7|1|1|17|0|0.5615504015063079|0.4208988856320683|1.7374848510713257|-0.6076650772655411|1|0|True|1|1
58012|2-(4-azaniumyl-2-butoxybenzoyl)oxyethyl-dimethylazanium;dichloride|CCCCOc1cc([NH3+])ccc1C(=O)OCC[NH+](C)C|20|282.384|0.0402000000000022|67.61|3|2|0.5333333333333333|8|1|1|20|0|0.5224495187544849|0.4132006499550993|3.785671599587241|-0.2612148720999899|1|0|False|1|1
58016|2-(3-amino-4-butoxybenzoyl)sulfanylethyl-diethylazanium;chloride|CCCCOc1ccc(C(=O)SCC[NH+](CC)CC)cc1N|22|325.49800000000005|2.2458|56.760000000000005|4|2|0.5882352941176471|10|1|1|22|0|0.5116194809179843|0.4053281552039487|3.4504958666445127|-0.4065194235818727|1|0|False|1|1
58018|2-(4-amino-2-butoxybenzoyl)sulfanylethyl-diethylazanium;chloride|CCCCOc1cc(N)ccc1C(=O)SCC[NH+](CC)CC|22|325.4980000000001|2.2458|56.76|4|2|0.5882352941176471|10|1|1|22|0|0.5116194809179843|0.4053281552039487|3.507789435370867|-0.3527226459397363|1|0|False|1|1
58020|2-(3-amino-4-chlorobenzoyl)oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)c1ccc(Cl)c(N)c1|18|271.76800000000003|1.0037000000000005|56.760000000000005|3|2|0.4615384615384615|6|1|1|18|0|0.5996225313317762|0.4205959903024306|3.3665529456151484|-0.6932382743669332|1|0|False|1|1
58023|1-(4-aminobenzoyl)oxypropan-2-yl-cyclohexylazanium;2-hydroxyacetate|CC(COC(=O)c1ccc(N)cc1)[NH2+]C1CCCCC1|20|277.38800000000003|1.7101999999999995|68.93|3|2|0.5625|5|2|1|20|2|0.6356896363311565|0.4388439558543737|3.52198404849703|-0.1191588094826285|1|0|False|1|1
58025|3-(4-azaniumyl-2-ethoxybenzoyl)oxypropyl-diethylazanium;dichloride|CCOc1cc([NH3+])ccc1C(=O)OCCC[NH+](CC)CC|21|296.411|0.4303000000000003|67.61|3|2|0.5625|9|1|1|21|0|0.5128494281763556|0.3763042593159523|3.944372002395035|-0.4525939681368952|1|0|False|1|1
58029|2-(4-amino-2-hexoxybenzoyl)oxyethyl-diethylazanium;chloride|CCCCCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC|24|337.4840000000001|2.309400000000001|65.99|4|2|0.631578947368421|12|1|1|24|0|0.3489039531175583|0.4063633032824834|3.1398762023826707|-0.2589342645980083|1|0|False|1|1
58033|5-amino-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoic acid|Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C(=O)O)c1|20|303.158|2.2791999999999994|83.55|3|3|0.3|2|1|1|20|0|0.5779331421014993|0.3540209966833935|2.6425530261606696|-0.15228291149916|1|0|False|1|1
58036|diethyl-[2-[methyl-[1-(2,4,6-trimethylphenoxy)propan-2-yl]carbamoyl]oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)N(C)C(C)COc1c(C)cc(C)cc1C|25|351.51100000000014|2.3722600000000007|43.21000000000001|3|1|0.65|9|1|1|25|2|0.7427518253111902|0.3709000229610221|3.899126063697608|-0.3569953783532787|1|0|False|1|1
58038|diethyl-[2-(1-phenylethylcarbamoyloxy)ethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)NC(C)c1ccccc1|19|265.377|1.3985000000000003|42.77|2|2|0.5333333333333333|7|1|1|19|2|0.7823636728886103|0.3202204159786335|3.565958400510639|-0.6433572001342158|1|0|False|1|1
58042|dimethyl-[6-methyl-2-(methylcarbamoyloxy)-3-propan-2-ylphenyl]azanium;chloride|CNC(=O)Oc1c(C(C)C)ccc(C)c1[NH+](C)C|18|251.35|1.61262|42.77|2|2|0.5|3|1|1|18|0|0.856886547647222|0.2912929111579384|3.5163319562701467|-0.0111465901807944|1|0|False|1|1
58050|2-[1-(3,5-dimethylphenoxy)propan-2-yl-methylcarbamoyl]oxyethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)N(C)C(C)COc1cc(C)cc(C)c1|24|337.4840000000001|2.0638400000000003|43.21000000000001|3|1|0.631578947368421|9|1|1|24|2|0.7500553371859108|0.3644367611649174|3.8843330346726894|-0.3909105816894194|1|0|False|1|1
58060|methyl-(1-phenoxypropan-2-yl)-[2-(phenylcarbamoyloxy)ethyl]azanium;chloride|CC(COc1ccccc1)[NH+](C)CCOC(=O)Nc1ccccc1|24|329.42|2.2173|52.0|3|2|0.3157894736842105|8|2|2|24|4|0.780704191141266|0.6110498180569593|3.435656213534968|-0.7341240686105444|1|0|False|1|1
58076|[4-(acridin-9-ylamino)phenyl]carbamic acid|O=C(O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1|25|329.35900000000004|5.2215000000000025|74.25|3|3|0.0|3|4|4|25|0|0.4503970959710849|0.5487920378100636|1.878908348926906|-0.532133347249312|0|0|True|1|1
58077|2-[(2-butoxyphenyl)-phenylcarbamoyl]oxyethyl-diethylazanium;chloride|CCCCOc1ccccc1N(C(=O)OCC[NH+](CC)CC)c1ccccc1|28|385.5280000000001|4.064900000000003|43.21|3|1|0.4347826086956521|11|2|2|28|0|0.5932504659859916|0.4718771445024085|3.095611967739586|-0.6860646857662962|1|0|False|1|1
58079|2-[(4-butoxyphenyl)-phenylcarbamoyl]oxyethyl-diethylazanium;chloride|CCCCOc1ccc(N(C(=O)OCC[NH+](CC)CC)c2ccccc2)cc1|28|385.528|4.064900000000003|43.21|3|1|0.4347826086956521|11|2|2|28|0|0.5932504659859917|0.4718771445024085|3.018978698508816|-0.6588480323459854|1|0|False|1|1
58085|7-fluoro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methylchromen-4-one|COc1ccccc1N1CCN(CCCc2oc3cc(F)ccc3c(=O)c2C)CC1|30|410.48900000000015|4.003920000000004|45.92|5|0|0.375|6|4|3|30|0|0.6146517387706465|0.729049943032568|2.339857753668424|-0.7356082535080233|1|1|False|1|1
58087|7-chloro-2-[[(5-nitrofuran-2-carbonyl)hydrazinylidene]methyl]quinoline-4-carboxylic acid|O=C(NN=Cc1cc(C(=O)O)c2ccc(Cl)cc2n1)c1ccc([N+](=O)[O-])o1|27|388.7230000000001|2.8515000000000006|147.93|7|2|0.0|5|3|3|27|0|0.3874460864048186|0.6687851976116079|2.5928244233764826|-1.7472078547186896|1|0|False|1|1
58088|2-[(ethylhydrazinylidene)methyl]quinoline-4-carboxylic acid|CCNN=Cc1cc(C(=O)O)c2ccccc2n1|18|243.266|1.8764|74.58|4|2|0.1538461538461538|4|2|2|18|0|0.6347307692843651|0.6819139878717707|2.4223928015575247|-0.8161083427665223|1|0|False|1|1
58095|anthracene-1,2-diamine|Nc1ccc2cc3ccccc3cc2c1N|16|208.264|3.157400000000001|52.04|2|2|0.0|0|3|3|16|0|0.4401509176122471|0.3828167765053646|2.0006133582914742|-0.0604432786643187|1|0|False|1|1
58096|5-methyl-N'-nonyl-1,2-oxazole-3-carbohydrazide|CCCCCCCCCNNC(=O)c1cc(C)on1|19|267.373|2.968020000000001|67.16|4|2|0.7142857142857143|10|1|1|19|0|0.5049810192548739|0.3946888027066878|2.2842104819860563|-1.3787153149463582|1|0|False|1|1
58098|2,3-dimethyl-6-(morpholin-4-ium-4-ylmethyl)chromen-4-one;chloride|Cc1oc2ccc(C[NH+]3CCOCC3)cc2c(=O)c1C|20|274.34|0.8249399999999996|43.88|3|1|0.4375|2|3|2|20|0|0.881765783331843|0.467834236639863|3.7405101273752432|-0.048859310489735|1|0|False|1|1
58099|2,3-dimethyl-6-(morpholin-4-ylmethyl)chromen-4-one|Cc1oc2ccc(CN3CCOCC3)cc2c(=O)c1C|20|273.33199999999994|2.24204|42.68000000000001|4|0|0.4375|2|3|2|20|0|0.8413527944226015|0.4640440425689686|2.1546518277801017|-0.903338511985235|1|0|False|1|1
58100|2-acetamido-N-(2-methylpropyl)-3-phenylprop-2-enamide|CC(=O)NC(=Cc1ccccc1)C(=O)NCC(C)C|19|260.337|1.9358|58.2|2|2|0.3333333333333333|5|1|1|19|0|0.794806798317309|0.3441321942800259|2.021148055950553|-0.9470526692955212|1|0|False|1|1
58101|2-methyl-3-phenyl-N-prop-2-enylprop-2-enamide|C=CCNC(=O)C(C)=Cc1ccccc1|15|201.269|2.3921|29.1|1|1|0.1538461538461538|4|1|1|15|0|0.5878701068347446|0.2206637163426626|2.137046305617103|-0.6187844225399599|1|0|False|1|1
58103|N-cyclopropyl-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide|CC(=Cc1cccc(C(F)(F)F)c1)C(=O)NC1CC1|19|269.266|3.387300000000001|29.1|1|1|0.3571428571428571|3|2|1|19|0|0.8372399290433811|0.2267335965340323|2.20622179420325|-1.042567838721769|1|0|False|1|1
58107|2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide|CC(=Cc1cccc(C(F)(F)F)c1)C(N)=O|16|229.201|2.5940000000000003|43.09|1|1|0.1818181818181818|2|1|1|16|0|0.7780148061660093|0.2205119718435045|2.223251772051629|-0.6922408726042562|1|0|False|1|1
58108|3-phenyl-N-piperidin-1-ylprop-2-enamide|O=C(C=Cc1ccccc1)NN1CCCCC1|17|230.31099999999995|2.2169|32.34|2|1|0.3571428571428571|3|2|1|17|0|0.8074541235363784|0.2644561165069627|2.058900120302095|-0.5485135818622764|1|0|False|1|1
58125|3-(2-chlorophenyl)-2-nitroprop-2-enenitrile|N#CC(=Cc1ccccc1Cl)[N+](=O)[O-]|14|208.604|2.48118|66.92999999999999|3|0|0.0|2|1|1|14|0|0.426018384758802|0.2917209606105053|2.901479775975538|-1.3984521086152135|1|0|False|1|1
58127|N-(4-chlorophenyl)-3-(diethylamino)butanamide|CCN(CC)C(C)CC(=O)Nc1ccc(Cl)cc1|18|268.788|3.398900000000002|32.34|2|1|0.5|6|1|1|18|2|0.8576465911091354|0.3033867869269148|2.374966848559625|-1.7300081658505166|1|0|False|1|1
58131|1-[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide|CCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)C(C)Cc1ccc(OC)cc1|30|417.59400000000016|3.055100000000002|53.09|4|0|0.6666666666666666|10|2|1|30|2|0.5871628577724153|0.3595619499766766|2.760861255650134|-1.25888579091293|1|0|False|1|1
58132|2-(1-ethyl-2-methylindol-3-yl)-N,N-dimethyl-2-oxoacetamide|CCn1c(C)c(C(=O)C(=O)N(C)C)c2ccccc21|19|258.321|2.24052|42.31|3|0|0.3333333333333333|3|2|2|19|0|0.62562837125293|0.4236080321857987|2.2506652331172763|-1.109815323003626|1|0|False|1|1
58133|1-[5-(4-aminophenoxy)pentyl]pyrrole-2,5-dione|Nc1ccc(OCCCCCN2C(=O)C=CC2=O)cc1|20|274.32|1.7429|72.63|4|1|0.3333333333333333|7|2|1|20|0|0.4667976572787113|0.5067106531817862|2.1802234876991307|-0.32044362906697|1|0|True|1|1
58137|2-amino-4-[4-(dimethylamino)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile|CN(C)c1ccc(C=C(C#N)C(N)=C(C#N)C#N)cc1|20|263.304|1.91954|100.63|5|1|0.1333333333333333|3|1|1|20|0|0.6627931754577882|0.4663486883609049|2.785218359494001|-0.3906698276508197|1|0|True|1|1
58140|4,4,4-trifluoro-1-(furan-2-yl)-3-(trifluoromethyl)butane-1,3-diol|OC(CC(O)(C(F)(F)F)C(F)(F)F)c1ccco1|18|278.148|2.5588000000000006|53.6|3|2|0.5555555555555556|3|1|1|18|2|0.8353751090137687|0.3944160409015184|3.368207794570136|-0.4429800792870332|1|0|False|1|1
58141|4,4,4-trifluoro-1-[4-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol|OC(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)cc1|32|498.2600000000001|4.245000000000001|80.92|4|4|0.625|6|1|1|32|4|0.4427835669949394|0.4306461042816462|3.615499553163722|-0.0181373398990031|1|0|False|1|1
58142|2-[(3,4-dichlorophenyl)methylidene]-1-phenylbutane-1,3-dione|CC(=O)C(=Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1|21|319.18699999999995|4.848700000000004|34.14|2|0|0.0588235294117647|4|2|2|21|0|0.3493442201943102|0.372823444937846|2.064451047487873|-0.6674991177970904|1|0|False|1|1
58144|(2R,11R)-10-methyl-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(20),3,5,7,13,16,18-heptaene|CN1Cc2ccccc2C2c3cccc4[nH]cc(c34)CC21|21|274.367|3.669900000000002|19.03|1|1|0.2631578947368421|0|5|3|21|4|0.6624613878903269|0.2665998753955013|3.2946663502921494|0.5842822993906048|1|0|False|1|1
58146|N'-[3-(acridin-9-ylamino)propyl]-N-(3-aminopropyl)butane-1,4-diamine|NCCCNCCCCNCCCNc1c2ccccc2nc2ccccc12|28|379.5520000000001|3.498200000000001|75.0|5|4|0.4347826086956521|13|3|3|28|0|0.270149423565934|0.4870044786189229|2.268122836599641|-0.2816413793196429|1|0|True|1|1
58147|[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-4-methylanilino]-2-oxoethyl]-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CC(=O)Nc1ccc(C)c(NC(=O)C[N+](C)(CC)CC)c1|27|378.56100000000026|2.8448200000000003|58.2|2|2|0.6190476190476191|10|1|1|27|0|0.6152483232712866|0.3025005764385024|2.98871250029956|-0.9901863379625632|1|0|False|1|1
58148|[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-4-methylanilino]-2-oxoethyl]-diethyl-methylazanium|CC[N+](C)(CC)CC(=O)Nc1ccc(C)c(NC(=O)C[N+](C)(CC)CC)c1|27|378.56100000000026|2.8448200000000003|58.2|2|2|0.6190476190476191|10|1|1|27|0|0.6152483232712866|0.3025005764385024|2.98871250029956|-0.9901863379625632|1|0|False|1|1
58149|2-(piperidin-1-ylmethyl)-3H-thiochromeno[3,4-d]imidazol-4-one|O=c1sc2ccccc2c2nc(CN3CCCCC3)[nH]c12|21|299.399|3.1237000000000013|48.99|4|1|0.375|2|4|3|21|0|0.7906801609632745|0.6539165705166803|2.4925872928887447|-1.615242169290996|1|0|False|1|1
58150|1-methyl-2-(piperidin-1-ylmethyl)thiochromeno[3,4-d]imidazol-4-one|Cn1c(CN2CCCCC2)nc2c(=O)sc3ccccc3c21|22|313.42600000000004|3.134100000000002|38.13|5|0|0.4117647058823529|2|4|3|22|0|0.7293437613619028|0.540889899970683|2.518832011032911|-1.526330946346137|1|0|False|1|1
58151|1-butyl-2-(piperidin-1-ylmethyl)thiochromeno[3,4-d]imidazol-4-one|CCCCn1c(CN2CCCCC2)nc2c(=O)sc3ccccc3c21|25|355.507|4.397200000000004|38.13|5|0|0.5|5|4|3|25|0|0.6808266801300761|0.6607451333659391|2.491492542815209|-1.5702507881719203|1|0|False|1|1
58154|3-chloro-N-[(4-hydroxy-3-methoxyphenyl)methyl]but-2-enamide|COc1cc(CNC(=O)C=C(C)Cl)ccc1O|17|255.701|2.1596000000000006|58.56|3|2|0.25|4|1|1|17|0|0.8109177940873259|0.4111920905510244|2.304789993211795|-0.0019187172796176|1|0|False|1|1
58161|6-oxahexacyclo[12.6.2.02,9.05,7.011,21.018,22]docosa-1(21),2(9),10,12,14(22),15,17,19-octaene|c1cc2ccc3cc4c(c5ccc(c1)c2c35)CCC1OC1C4|22|284.358|4.840100000000004|12.53|1|0|0.238095238095238|0|6|4|22|4|0.3323375544427583|0.1833588515410822|3.229246493092303|1.014287863666936|1|0|False|1|1
58163|N-[2-(dimethylamino)ethyl]-N-(4-ethoxyphenyl)benzamide|CCOc1ccc(N(CCN(C)C)C(=O)c2ccccc2)cc1|23|312.413|3.293700000000002|32.78|3|0|0.3157894736842105|7|2|2|23|0|0.7862669778383948|0.462006147695748|1.825383086583301|-1.5478732778711657|1|0|False|1|1
58164|3-[(4-aminobenzoyl)-benzylamino]propyl-diethylazanium;chloride|CC[NH+](CC)CCCN(Cc1ccccc1)C(=O)c1ccc(N)cc1|25|340.4910000000001|2.226|50.77|2|2|0.3809523809523809|9|2|2|25|0|0.6879152278272107|0.4455198663007813|2.899000531951291|-0.9714227508936996|1|0|False|1|1
58165|4-amino-N-benzyl-N-[3-(diethylamino)propyl]benzamide|CCN(CC)CCCN(Cc1ccccc1)C(=O)c1ccc(N)cc1|25|339.48300000000006|3.643100000000002|49.57|3|1|0.3809523809523809|9|2|2|25|0|0.7096527715383554|0.541676257068626|1.9592152665125049|-1.3876643049901|1|0|False|1|1
58171|N-(2-phenylcyclopropyl)-4,5-dihydro-1,3-oxazol-2-amine|c1ccc(C2CC2NC2=NCCO2)cc1|15|202.25699999999995|1.5183|33.620000000000005|3|1|0.4166666666666667|2|3|1|15|4|0.7884657956748949|0.2910535997383478|3.3408056253388345|-0.3443230452744067|1|0|False|1|1
58172|2-hydroxy-6-methyl-3-propan-2-yl-5-prop-2-enylbenzoic acid|C=CCc1cc(C(C)C)c(O)c(C(=O)O)c1C|17|234.295|3.250720000000002|57.53|2|2|0.3571428571428571|4|1|1|17|0|0.7860839978933051|0.3304364861338303|2.6437305678545417|0.8772483473899414|1|0|False|1|1
58175|3-benzyl-9-methyl-3,9-diazabicyclo[3.3.1]nonane;dihydrochloride|CN1C2CCCC1CN(Cc1ccccc1)C2|17|230.355|2.3551|6.48|2|0|0.6|2|3|1|17|4|0.7693056876374874|0.1244951224253602|3.316679902602699|-0.7233487546468822|1|0|False|1|1
58176|3-benzyl-9-methyl-3,9-diazabicyclo[3.3.1]nonane|CN1C2CCCC1CN(Cc1ccccc1)C2|17|230.355|2.3551|6.48|2|0|0.6|2|3|1|17|4|0.7693056876374874|0.1244951224253602|3.316679902602699|-0.7233487546468822|1|0|False|1|1
58177|N,N-dimethyl-2-(1-phenylpentylsulfanyl)ethanamine|CCCCC(SCCN(C)C)c1ccccc1|17|251.439|4.212700000000003|3.24|2|0|0.6|8|1|1|17|2|0.6805776621983659|0.2878445469001556|2.657493691221454|-0.400074483824053|1|0|False|1|1
58179|N'-[[4-(dimethylamino)phenyl]methyl]pyridine-4-carbohydrazide|CN(C)c1ccc(CNNC(=O)c2ccncc2)cc1|20|270.336|1.5821999999999996|57.26|4|2|0.2|5|2|2|20|0|0.8099973130628075|0.6927913693477873|2.043727131423825|-1.47298917936549|1|0|True|1|1
58180|furan-2-ylmethyl-[1-(2-methoxyphenyl)propan-2-yl]azanium;chloride|COc1ccccc1CC(C)[NH2+]Cc1ccco1|18|246.33|1.9828|38.98|2|1|0.3333333333333333|6|2|2|18|2|0.8462057630087145|0.4323221567341234|3.406945419988197|-0.5074557822095556|1|0|False|1|1
58181|N-(furan-2-ylmethyl)-1-(2-methoxyphenyl)propan-2-amine|COc1ccccc1CC(C)NCc1ccco1|18|245.322|3.009000000000001|34.4|3|1|0.3333333333333333|6|2|2|18|2|0.8491696889758138|0.518843957300899|2.3530906862603853|-1.02248391075595|1|0|False|1|1
58182|furan-2-ylmethyl-[3-(2-methoxyphenyl)propyl]azanium;chloride|COc1ccccc1CCC[NH2+]Cc1ccco1|18|246.33|1.9844|38.98|2|1|0.3333333333333333|7|2|2|18|0|0.7587472922522523|0.4314358588132277|2.9830162968192013|-0.4796925251852501|1|0|False|1|1
58183|N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)propan-1-amine|COc1ccccc1CCCNCc1ccco1|18|245.322|3.010600000000001|34.4|3|1|0.3333333333333333|7|2|2|18|0|0.7613841197035884|0.5177735170452474|1.8303213766450348|-0.9377547759139496|1|0|False|1|1
58186|N-[5-(4-aminophenoxy)pentyl]-2-cyanoacetamide|N#CCC(=O)NCCCCCOc1ccc(N)cc1|19|261.325|1.84778|88.14|4|2|0.4285714285714285|8|1|1|19|0|0.5518418918475412|0.4872290574175383|2.045264328139901|-1.0217977956215472|1|0|True|1|1
58187|2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-sulfanylpropanoic acid|CC1Cc2c(Cl)cc(C(=O)NC(CS)C(=O)O)c(O)c2C(=O)O1|23|359.78700000000015|1.2597999999999996|112.93000000000002|6|4|0.3571428571428571|4|2|1|23|4|0.4752873557390563|0.3480208225672851|3.4524504131783607|0.4590389761115809|1|0|False|1|1
58188|2-hydroxy-2-oxoacetate;1-(7-hydroxy-2-oxo-3,4-dihydroquinolin-1-yl)propan-2-yl-methyl-(2-phenylethyl)azanium|CC(CN1C(=O)CCc2ccc(O)cc21)[NH+](C)CCc1ccccc1|25|339.45900000000006|1.8173|44.98|2|2|0.3809523809523809|6|3|2|25|4|0.8431736460728889|0.5001582019942546|3.789466364596717|-0.0900652128711479|1|0|False|1|1
58189|7-hydroxy-1-[2-[methyl(2-phenylethyl)amino]propyl]-3,4-dihydroquinolin-2-one|CC(CN1C(=O)CCc2ccc(O)cc21)N(C)CCc1ccccc1|25|338.4510000000001|3.2344000000000017|43.78000000000001|3|1|0.3809523809523809|6|3|2|25|2|0.8793034764287437|0.6100132798532099|2.7949209376485484|-0.4446294671484281|1|0|False|1|1
58190|dibenzyl(2,3-dichloropropyl)azanium;chloride|ClCC(Cl)C[NH+](Cc1ccccc1)Cc1ccccc1|20|309.26|3.117900000000001|4.44|0|1|0.2941176470588235|7|2|2|20|2|0.7496894933439943|0.3987813333147599|3.6424252323585407|0.015963318028495|1|0|False|1|1
58191|N,N-dibenzyl-2,3-dichloropropan-1-amine|ClCC(Cl)CN(Cc1ccccc1)Cc1ccccc1|20|308.252|4.535000000000004|3.24|1|0|0.2941176470588235|7|2|2|20|2|0.6790535894028578|0.3727650307586004|2.500384914056154|-0.6333883223913551|1|0|False|1|1
58192|bis[(3,4,5-trimethoxyphenyl)methyl]azanium;chloride|COc1cc(C[NH2+]Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC|27|378.44500000000016|2.0018|71.99000000000001|6|1|0.4|10|2|2|27|0|0.6818746917593965|0.5922799055830813|2.688638137698474|0.1031952329750147|1|0|False|1|1
58195|N-butyl-N-[3-[4-(phenoxymethyl)phenyl]propyl]butan-1-amine|CCCCN(CCCC)CCCc1ccc(COc2ccccc2)cc1|26|353.54999999999995|6.100400000000007|12.47|2|0|0.5|13|2|2|26|0|0.4312056251189775|0.234576991120458|1.8660788821762129|-0.7318002397852807|0|0|False|1|1
58202|6-methyl-8-(1-phenylcyclohexyl)-1,4-dioxa-8-azaspiro[4.5]decane|CC1CN(C2(c3ccccc3)CCCCC2)CCC12OCCO2|23|315.457|3.930900000000003|21.700000000000003|3|0|0.7|2|4|1|23|2|0.8251671797665909|0.2548372050249069|3.7857884487492015|0.3911489120418043|1|0|False|1|1
58207|2-[ethyl-[3-[4-(phenoxymethyl)phenyl]propyl]amino]ethanol|CCN(CCO)CCCc1ccc(COc2ccccc2)cc1|23|313.441|3.512400000000002|32.7|3|1|0.4|10|2|2|23|0|0.7283769640586183|0.4235259498045023|1.8262401174055205|-0.8954351584358392|1|0|False|1|1
58208|2-[ethyl-[(1-phenylcyclohexyl)methyl]amino]ethanol|CCN(CCO)CC1(c2ccccc2)CCCCC1|19|261.409|3.202700000000002|23.47|2|1|0.6470588235294118|6|2|1|19|0|0.8497715477005705|0.2792050445237043|2.298412300167876|-0.4135386575901158|1|0|False|1|1
58209|2-(1-indol-1-ylethoxy)ethanol|CC(OCCO)n1ccc2ccccc21|15|205.257|2.1687000000000003|34.39|3|1|0.3333333333333333|4|2|2|15|2|0.8296479762127242|0.4772414866081313|2.8837918247858862|-0.41769558540366|1|0|False|1|1
58211|4-oxo-4-[2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethoxy]butanoic acid|CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)CCC(=O)O|24|347.3330000000001|2.6340000000000003|75.63|4|2|0.5|9|1|1|24|2|0.5305187054651|0.4824261380957908|2.6334331530158863|-0.7192967625321917|1|0|False|1|1
58212|1-[4-(dimethylamino)phenyl]-4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one|CN(C)c1ccc(C(=O)CCCN2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)cc1|31|434.502|4.717900000000005|43.78|4|1|0.4583333333333333|7|3|2|31|0|0.6408950489135821|0.7625019053633447|2.395012827037103|-0.8915173364641679|1|0|False|1|1
58213|1-(4-fluorophenyl)-4-(3-hydroxy-3-phenyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one|O=C(CCCN1C2CCCC1CC(O)(c1ccccc1)C2)c1ccc(F)cc1|28|381.4910000000001|4.693300000000004|40.540000000000006|3|1|0.4583333333333333|6|4|2|28|4|0.7379865296547008|0.6237542646268411|3.7565860620060008|-0.5075425316820213|1|0|False|1|1
58214|4-[4-(2,3-dihydroindol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one|O=C(CCCN1CC=C(N2CCc3ccccc32)CC1)c1ccc(F)cc1|27|364.46400000000006|4.440900000000004|23.550000000000004|3|0|0.3478260869565217|6|4|2|27|0|0.7081501198810681|0.4524100048302122|2.4651627680697654|-0.9574326877439224|1|0|False|1|1
58216|1-(4-fluorophenyl)-4-[methyl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)amino]butan-1-one|CN(CCCC(=O)c1ccc(F)cc1)CN1CCc2c([nH]c3ccccc23)C1|28|379.4790000000001|4.217500000000004|39.34|3|1|0.3478260869565217|7|4|3|28|0|0.6250335657819758|0.6776092864168171|2.4767152369703567|-1.050526641275293|1|0|True|1|1
58218|1-(4-fluorophenyl)-4-spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,4'-piperidine]-1'-ylbutan-1-one|O=C(CCCN1CCC2(CCC3CCCCC3C2)CC1)c1ccc(F)cc1|27|371.5400000000001|5.861100000000007|20.31|2|0|0.7083333333333334|5|4|1|27|4|0.604154168012204|0.2520089394077959|3.549475210178373|-0.1176488924115|0|0|False|1|1
58219|1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one|O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(N2CCC(O)CC2)cc1|35|490.5660000000004|4.613000000000004|64.01|5|2|0.5185185185185185|7|4|2|35|0|0.5552111993216303|0.8831605527169858|2.560473503348767|-0.8528918098253429|1|1|False|1|1
58220|1,1,1-trifluoro-4-phenyl-4-[[4,4,4-trifluoro-3-hydroxy-1-phenyl-3-(trifluoromethyl)butylidene]hydrazinylidene]-2-(trifluoromethyl)butan-2-ol|OC(CC(=NN=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F|38|568.3580000000002|6.371600000000006|65.18|4|2|0.3636363636363636|7|2|2|38|0|0.2317458314163875|0.8292258934144663|3.0291932250792453|-0.2317408953037657|0|0|False|1|1
58221|1,1,1-trifluoro-4-hydroxyimino-4-phenyl-2-(trifluoromethyl)butan-2-ol|ON=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1|20|301.186|3.1107000000000005|52.82000000000001|3|2|0.3636363636363636|3|1|1|20|0|0.3899563144036305|0.4049148351250753|2.6562959729062303|-0.357802612331805|1|0|False|1|1
58222|4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)butan-1-one|Cc1cc(C)c(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1|22|328.252|4.040360000000002|37.3|2|1|0.5|3|1|1|22|0|0.6715474278353344|0.3082702087461088|2.639016783760184|-0.2076135240331409|1|0|False|1|1
58227|2-hydroxy-2-oxoacetate;methyl-[1-(2-oxo-3,4-dihydroquinolin-1-yl)propan-2-yl]-(2-phenylethyl)azanium|CC(CN1C(=O)CCc2ccccc21)[NH+](C)CCc1ccccc1|24|323.46000000000004|2.1117|24.750000000000004|1|1|0.3809523809523809|6|3|2|24|4|0.8651933200388353|0.3517250761914559|3.609188655006541|-0.4780472036652792|1|0|False|1|1
58228|1-[2-[methyl(2-phenylethyl)amino]propyl]-3,4-dihydroquinolin-2-one|CC(CN1C(=O)CCc2ccccc21)N(C)CCc1ccccc1|24|322.452|3.528800000000002|23.550000000000004|2|0|0.3809523809523809|6|3|2|24|2|0.8121302516962078|0.3538109919260081|2.592883032100012|-0.847384968537446|1|0|False|1|1
58231|2-[3-(4-phenylmethoxyphenyl)propylamino]ethanol|OCCNCCCc1ccc(OCc2ccccc2)cc1|21|285.387|2.780100000000001|41.49|3|2|0.3333333333333333|9|2|2|21|0|0.6961544912764358|0.4929722633309461|1.6772967221691424|-0.3111959297487666|1|0|False|1|1
58232|4,4,4-trifluoro-3-hydroxy-1-[4-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butan-1-one|O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)cc1|32|496.2440000000001|4.394300000000003|77.76|4|3|0.5625|6|1|1|32|2|0.4035381405095912|0.554718660073528|3.5368228902383727|-0.0930962085122812|1|0|False|1|1
58233|1-(4-fluorophenyl)-4-(3-methyl-4,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-one|CC1Cc2[nH]c3ccccc3c2CCNC(CCCC(=O)c2ccc(F)cc2)CN1|30|407.5330000000001|4.395100000000003|56.92|3|3|0.4|5|4|3|30|4|0.5498285743660314|0.6906430591397553|3.767424039900689|0.09230419588964|1|1|True|1|1
58238|N',N'-diethyl-N-(2,4,6-trimethylphenyl)ethane-1,2-diamine|CCN(CC)CCNc1c(C)cc(C)cc1C|17|234.387|3.365560000000002|15.27|2|1|0.6|6|1|1|17|0|0.8116258400378669|0.2476000621990742|2.038892668797077|-1.3596153642568176|1|0|False|1|1
58239|N-[5-(4-aminophenoxy)pentyl]-2,2-dichloroacetamide|Nc1ccc(OCCCCCNC(=O)C(Cl)Cl)cc1|19|305.20500000000004|2.737800000000001|64.35|3|2|0.4615384615384615|8|1|1|19|0|0.4408090552666157|0.4422541001338993|2.047427463118132|-0.4429303226073893|1|0|True|1|1
58240|3-(dimethylamino)-1-(1H-indol-3-yl)propan-1-ol|CN(C)CCC(O)c1c[nH]c2ccccc12|16|218.3|2.153|39.26|2|2|0.3846153846153846|4|2|2|16|2|0.8250616146515223|0.4132812741025656|2.573374623190768|-0.1968415558433312|1|0|False|1|1
58241|N-(2-methyl-5-propan-2-ylphenyl)-4,5-dihydro-1,3-oxazol-2-amine|Cc1ccc(C(C)C)cc1NC1=NCCO1|16|218.3|2.91652|33.620000000000005|3|1|0.4615384615384615|2|2|1|16|0|0.8276703470259223|0.3015183178124571|2.559526936886794|-0.6844349192977874|1|0|False|1|1
58243|[2-ethyl-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methanol|CCC1(c2ccc(OC)cc2)OCC(CO)O1|17|238.283|1.6657|47.92|4|1|0.5384615384615384|4|2|1|17|4|0.8663888590408474|0.4385244137081683|3.182308511452397|0.8391794854095059|1|0|False|1|1
58244|3-[(4-ethylpiperidin-1-yl)methyl]-1H-indole|CCC1CCN(Cc2c[nH]c3ccccc23)CC1|18|242.366|3.789900000000002|19.03|1|1|0.5|3|3|2|18|0|0.8672900661945955|0.2835008232886069|1.9025904622763845|-0.8177518053630571|1|0|False|1|1
58247|triethyl-[2-hydroxy-3-[4-[2-hydroxy-3-(triethylazaniumyl)propoxy]phenoxy]propyl]azanium;diiodide|CC[N+](CC)(CC)CC(O)COc1ccc(OCC(O)C[N+](CC)(CC)CC)cc1|30|426.6420000000002|2.9190000000000005|58.92|4|2|0.75|16|1|1|30|4|0.3991901237891613|0.4299506365480254|3.677834397990916|-0.092815524792829|1|0|False|1|1
58248|triethyl-[2-hydroxy-3-[4-[2-hydroxy-3-(triethylazaniumyl)propoxy]phenoxy]propyl]azanium|CC[N+](CC)(CC)CC(O)COc1ccc(OCC(O)C[N+](CC)(CC)CC)cc1|30|426.6420000000002|2.9190000000000005|58.92|4|2|0.75|16|1|1|30|4|0.3991901237891613|0.4299506365480254|3.677834397990916|-0.092815524792829|1|0|False|1|1
58254|N-(9H-fluoren-9-yl)-4,5-dihydro-1,3-oxazol-2-amine|c1ccc2c(c1)-c1ccccc1C2NC1=NCCO1|19|250.301|2.7322000000000006|33.620000000000005|3|1|0.1875|1|4|2|19|0|0.8439475582080018|0.4095267008675407|2.562177688463789|-0.2052159802514263|1|0|False|1|1
58255|1-(4-cyclohexyloxy-3-methylphenyl)ethanamine|Cc1cc(C(C)N)ccc1OC1CCCCC1|17|233.355|3.7262200000000014|35.25|2|1|0.6|3|2|1|17|2|0.8630786395358077|0.274371646559724|2.447568691221452|-0.0988839910261235|1|0|False|1|1
58256|diethyl-methyl-[2-(1-phenylsulfanylcyclobutanecarbonyl)oxyethyl]azanium;iodide|CC[N+](C)(CC)CCOC(=O)C1(Sc2ccccc2)CCC1|22|322.49400000000014|3.7310000000000025|26.3|3|0|0.6111111111111112|8|2|1|22|0|0.5387131428946292|0.3039343625015981|2.9533394984225705|0.0364084921959045|1|0|False|1|1
58257|diethyl-methyl-[2-(1-phenylsulfanylcyclobutanecarbonyl)oxyethyl]azanium|CC[N+](C)(CC)CCOC(=O)C1(Sc2ccccc2)CCC1|22|322.49400000000014|3.7310000000000025|26.3|3|0|0.6111111111111112|8|2|1|22|0|0.5387131428946292|0.3039343625015981|2.9533394984225705|0.0364084921959045|1|0|False|1|1
58258|7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid|CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1|25|363.4140000000002|1.6963|65.78|6|1|0.4117647058823529|2|4|2|25|0|0.876131841357561|0.6403773777538178|2.8286020054074115|-0.9715930242225724|1|0|False|1|1
58260|2-azidofluoren-9-one|[N-]=[N+]=Nc1ccc2c(c1)C(=O)c1ccccc1-2|17|221.219|3.839800000000002|65.83000000000001|2|0|0.0|1|3|2|17|0|0.3494355244599744|0.3195688346858498|2.361879454682001|-0.0672677027575294|1|0|True|1|1
58263|N'-(1,2-dihydroacenaphthylen-5-yl)-N,N-dimethylmethanimidamide|CN(C)C=Nc1ccc2c3c(cccc13)CC2|17|224.307|3.159800000000001|15.6|1|0|0.2666666666666666|2|3|2|17|0|0.5648760156751438|0.2064085692684935|2.554030161118421|-0.6521758990455117|1|0|False|1|1
58264|N'-acridin-9-yl-N,N-dimethylmethanimidamide|CN(C)C=Nc1c2ccccc2nc2ccccc12|19|249.317|3.6094000000000026|28.49|2|0|0.125|2|3|3|19|0|0.3941261068353984|0.3192992800388278|2.296368104363678|-0.5042836488790684|1|0|True|1|1
58265|N'-acridin-9-yl-N,N-dimethylmethanimidamide;iodomethane|CN(C)C=Nc1c2ccccc2nc2ccccc12|19|249.317|3.6094000000000026|28.49|2|0|0.125|2|3|3|19|0|0.3941261068353984|0.3192992800388278|2.296368104363678|-0.5042836488790684|1|0|True|1|1
58266|N'-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylmethanimidamide|CN(C)C=Nc1cccc2nsnc12|14|206.274|1.9127|41.38|4|0|0.2222222222222222|2|2|2|14|0|0.5564742596150302|0.4267081282987917|2.9678748164613697|-1.927601131864136|1|0|False|1|1
58267|N'-(2,1,3-benzothiadiazol-4-yl)-N,N-dimethylmethanimidamide;iodomethane|CN(C)C=Nc1cccc2nsnc12|14|206.274|1.9127|41.38|4|0|0.2222222222222222|2|2|2|14|0|0.5564742596150302|0.4267081282987917|2.9678748164613697|-1.927601131864136|1|0|False|1|1
58268|N,N-dimethyl-N'-(2-phenylmethoxyethyl)methanimidamide|CN(C)C=NCCOCc1ccccc1|15|206.289|1.7930999999999997|24.83|2|0|0.4166666666666667|6|1|1|15|0|0.4025542845129296|0.2201392512393163|2.326825784277977|-0.5983975009552599|1|0|False|1|1
58269|N'-(3-bromo-9-oxofluoren-2-yl)-N,N-dimethylmethanimidamide|CN(C)C=Nc1cc2c(cc1Br)-c1ccccc1C2=O|20|329.19700000000006|3.8819000000000026|32.67|2|0|0.125|2|3|2|20|0|0.5278905139465047|0.3268077756872922|2.6446589272595684|-0.2226693640761899|1|0|False|1|1
58271|N,N-dimethyl-N'-(2-methyl-5-propan-2-ylphenyl)methanimidamide|Cc1ccc(C(C)C)cc1N=CN(C)C|15|204.317|3.3398200000000022|15.6|1|0|0.4615384615384615|3|1|1|15|0|0.5443760715122674|0.154855346036416|2.475978888034687|-0.879409339653373|1|0|False|1|1
58272|N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N,N-dimethylmethanimidamide;hydrochloride|CN(C)C=NCCCN1c2ccccc2Sc2ccc(Cl)cc21|23|345.89900000000006|4.922700000000004|18.84|3|0|0.2777777777777778|5|3|2|23|0|0.4350652822900905|0.4201964508685722|2.6225236890577506|-1.2502720222883306|1|0|False|1|1
58273|N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N,N-dimethylmethanimidamide|CN(C)C=NCCCN1c2ccccc2Sc2ccc(Cl)cc21|23|345.89900000000006|4.922700000000004|18.84|3|0|0.2777777777777778|5|3|2|23|0|0.4350652822900905|0.4201964508685722|2.6225236890577506|-1.2502720222883306|1|0|False|1|1
58274|N'-[(4-chlorophenyl)-phenylmethyl]-N,N-dimethylmethanimidamide|CN(C)C=NC(c1ccccc1)c1ccc(Cl)cc1|19|272.779|4.019300000000003|15.6|1|0|0.1875|4|2|2|19|2|0.6062854398224885|0.2483305950824819|2.726431501623363|-0.6845194887031156|1|0|False|1|1
58275|N'-[4-cyano-5-(cyanomethyl)-2-phenylpyrazol-3-yl]-N,N-dimethylmethanimidamide|CN(C)C=Nc1c(C#N)c(CC#N)nn1-c1ccccc1|21|278.319|2.03146|81.0|5|0|0.2|4|2|2|21|0|0.6326857589029855|0.6087876477762145|2.9811009867946208|-1.5067513684013762|1|0|False|1|1
58276|N,N-dimethyl-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)methanimidamide|CN(C)C=NC1c2ccccc2CCc2ccccc21|20|264.372|3.464500000000002|15.6|1|0|0.2777777777777778|2|3|2|20|0|0.5988517488837489|0.2158038987664349|2.612182108388785|-0.2649892060378449|1|0|False|1|1
58278|N,N-dimethyl-N'-(4H-thiochromen-4-yl)methanimidamide|CN(C)C=NC1C=CSc2ccccc21|15|218.325|2.937000000000001|15.6|2|0|0.25|2|2|1|15|2|0.5600228297307585|0.1738053307334975|3.9747657067179087|-0.54236179246066|1|0|False|1|1
58279|N,N-dimethyl-N'-(2-phenylphenyl)methanimidamide|CN(C)C=Nc1ccccc1-c1ccccc1|17|224.307|3.575000000000002|15.6|1|0|0.1333333333333333|3|2|2|17|0|0.5745030640750336|0.2234330509652401|2.039128434273838|-0.5973444773763469|1|0|False|1|1
58282|N'-(2,3-dimethyl-1H-indol-5-yl)-N,N-dimethylmethanimidamide|Cc1[nH]c2ccc(N=CN(C)C)cc2c1C|16|215.29999999999995|3.006140000000002|31.39|1|1|0.3076923076923077|2|2|2|16|0|0.6056962852552461|0.2843609230192591|2.632409664159521|-1.2712297116072937|1|0|True|1|1
58283|N'-benzhydryl-N,N-dimethylmethanimidamide|CN(C)C=NC(c1ccccc1)c1ccccc1|18|238.334|3.3659000000000026|15.6|1|0|0.1875|4|2|2|18|0|0.5887804844977775|0.2387976882161691|2.238418976287773|-0.3314003721350666|1|0|False|1|1
58284|N'-fluoranthen-3-yl-N,N-dimethylmethanimidamide|CN(C)C=Nc1ccc2c3c(cccc13)-c1ccccc1-2|21|272.351|4.708600000000003|15.6|1|0|0.1052631578947368|2|4|3|21|0|0.3809929263477815|0.239985050118038|2.34501310340821|-0.5250183090180808|1|0|False|1|1
58285|N'-(9H-fluoren-9-yl)-N,N-dimethylmethanimidamide|CN(C)C=NC1c2ccccc2-c2ccccc21|18|236.318|3.346300000000002|15.6|1|0|0.1875|2|3|2|18|0|0.5764816135323434|0.2092599930283551|2.5162633549859965|-0.3758272550198278|1|0|False|1|1
58290|N'-(5-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylmethanimidamide|COc1ccc2sc(N=CN(C)C)nc2c1|16|235.312|2.526300000000001|37.72|4|0|0.2727272727272727|3|2|2|16|0|0.6057618534802993|0.4675633278314726|2.5650684753483315|-1.739533124237744|1|0|False|1|1
58292|N,N-dimethyl-N'-(2-methylquinolin-4-yl)methanimidamide|Cc1cc(N=CN(C)C)c2ccccc2n1|16|213.284|2.7646200000000007|28.49|2|0|0.2307692307692307|2|2|2|16|0|0.5665814250304433|0.2781432954353177|2.418083859963716|-1.008964221769481|1|0|False|1|1
58293|N,N-dimethyl-N'-(1-naphthalen-1-ylethyl)methanimidamide|CC(N=CN(C)C)c1cccc2ccccc12|17|226.323|3.490700000000002|15.6|1|0|0.2666666666666666|3|2|2|17|2|0.5775358365984883|0.2238180732889736|2.7959350373753|-0.5676751424097881|1|0|False|1|1
58294|N,N-dimethyl-N'-[2-[(5-nitropyridin-2-yl)amino]ethyl]methanimidamide|CN(C)C=NCCNc1ccc([N+](=O)[O-])cn1|17|237.263|0.9915999999999998|83.66|5|1|0.4|6|1|1|17|0|0.262104682751869|0.4973623016715821|2.821142850252995|-1.6600085924662236|1|0|False|1|1
58295|N,N-dimethyl-N'-(3-phenothiazin-10-ylpropyl)methanimidamide|CN(C)C=NCCCN1c2ccccc2Sc2ccccc21|22|311.45400000000006|4.269300000000004|18.84|3|0|0.2777777777777778|5|3|2|22|0|0.4667255443434954|0.4059878345400197|2.5283187898790658|-0.8646248180635272|1|0|True|1|1
58298|N,N-dimethyl-N'-(1,2,3,4-tetrahydroacridin-9-yl)methanimidamide|CN(C)C=Nc1c2c(nc3ccccc13)CCCC2|19|253.349|3.3350000000000017|28.49|2|0|0.375|2|3|2|19|0|0.6063901142916044|0.2913302870492249|2.584509083384658|-0.8040277761447051|1|0|False|1|1
58299|N,N-dimethyl-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimidamide|CN(C)C=Nc1cccc2c1CCCC2|15|202.3009999999999|2.7868000000000013|15.6|1|0|0.4615384615384615|2|2|1|15|0|0.5316223235680576|0.1425195616447942|2.5493978773012334|-0.6298470516756|1|0|False|1|1
58302|N,N-dimethyl-N'-(1-phenylcyclohexyl)methanimidamide|CN(C)C=NC1(c2ccccc2)CCCCC1|17|230.355|3.435900000000002|15.6|1|0|0.5333333333333333|3|2|1|17|0|0.5734915111115855|0.1591075119557449|2.835282280427684|-0.0958972382520294|1|0|False|1|1
58305|N-[3-(dimethylamino)propyl]-N-(4-ethoxyphenyl)benzamide|CCOc1ccc(N(CCCN(C)C)C(=O)c2ccccc2)cc1|24|326.44|3.6838000000000015|32.78|3|0|0.35|8|2|2|24|0|0.7416352361425057|0.4540041352761442|1.875312441999068|-1.502581198742992|1|0|False|1|1
58306|2-[(2-ethoxyphenyl)carbamoyloxy]ethyl-diethylazanium;chloride|CCOc1ccccc1NC(=O)OCC[NH+](CC)CC|20|281.376|1.5585|52.0|3|2|0.5333333333333333|8|1|1|20|0|0.7600987540891768|0.4069179673823453|3.092542443743085|-1.1066426049688651|1|0|False|1|1
58310|1-[9-[3-(4-ethoxypiperidin-1-ium-1-yl)propyl]carbazol-2-yl]ethanone;chloride|CCOC1CC[NH+](CCCn2c3ccccc3c3ccc(C(C)=O)cc32)CC1|28|379.5240000000002|3.4710000000000027|35.67|3|1|0.4583333333333333|7|4|3|28|0|0.6382463653876926|0.6593458046718852|3.323995578850697|-0.4324037627255643|1|0|False|1|1
58311|1-[9-[3-(4-ethoxypiperidin-1-yl)propyl]carbazol-2-yl]ethanone|CCOC1CCN(CCCn2c3ccccc3c3ccc(C(C)=O)cc32)CC1|28|378.51600000000025|4.888100000000005|34.47|4|0|0.4583333333333333|7|4|3|28|0|0.5492096985718681|0.6378998566646499|2.24493404038916|-0.8417398646389211|1|0|False|1|1
58312|1-[9-[3-(4-methoxypiperidin-1-ium-1-yl)propyl]carbazol-2-yl]ethanone;chloride|COC1CC[NH+](CCCn2c3ccccc3c3ccc(C(C)=O)cc32)CC1|27|365.4970000000002|3.080900000000001|35.67|3|1|0.4347826086956521|6|4|3|27|0|0.6816332434049155|0.6515623606892699|3.322918269530329|-0.3722720649092147|1|0|False|1|1
58313|1-[9-[3-(4-methoxypiperidin-1-yl)propyl]carbazol-2-yl]ethanone|COC1CCN(CCCn2c3ccccc3c3ccc(C(C)=O)cc32)CC1|27|364.48900000000026|4.498000000000004|34.47|4|0|0.4347826086956521|6|4|3|27|0|0.6042030191857719|0.6317077419931426|2.2023543642048864|-0.796768763189733|1|0|False|1|1
58315|N,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-1-amine|CNC1CCCC2c3ccccc3N(C)C12|16|216.328|2.3605|15.27|2|1|0.5714285714285714|1|3|1|16|6|0.7749954789837951|0.1906458593489081|3.3852756874211627|0.6070551970445626|1|0|False|1|1
58316|9-(2-piperidin-1-ium-1-ylethyl)carbazole;chloride|c1ccc2c(c1)c1ccccc1n2CC[NH+]1CCCCC1|21|279.407|2.8633000000000006|9.37|1|1|0.3684210526315789|3|4|3|21|0|0.7549881538995701|0.2735819432849446|3.194261202849752|-0.3369977319263333|1|0|False|1|1
58317|(9-benzyl-5,6,7,8-tetrahydrocarbazol-3-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1ccc2c(c1)c1c(n2Cc2ccccc2)CCCC1|24|319.4720000000001|3.212900000000002|9.37|1|1|0.3636363636363636|4|4|3|24|0|0.7562699325464491|0.3017245023000927|2.8937925842097982|-0.6380262899717833|1|0|True|1|1
58318|1-(9-benzyl-5,6,7,8-tetrahydrocarbazol-3-yl)-N,N-dimethylmethanamine|CN(C)Cc1ccc2c(c1)c1c(n2Cc2ccccc2)CCCC1|24|318.46400000000017|4.630000000000004|8.17|2|0|0.3636363636363636|4|4|3|24|0|0.6806977030268612|0.2901852057246114|2.107166869924084|-1.142533787435325|1|0|True|1|1
58319|N,N-dimethyl-1-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)methanamine|CN(C)Cc1ccc2c(c1)c1c(n2C)CCCC1|18|242.366|3.1187000000000022|8.17|2|0|0.5|2|3|2|18|0|0.7852773844306772|0.21263873798141|2.263067009702322|-1.012641655480711|1|0|True|1|1
58326|diethyl-[2-(2-oxo-3,4-dihydroquinolin-1-yl)ethyl]azanium;2,4,6-trinitrophenolate|CC[NH+](CC)CCN1C(=O)CCc2ccccc21|18|247.362|0.8905000000000007|24.75|1|1|0.5333333333333333|5|2|1|18|0|0.8210353903170444|0.2224158897918474|3.320163842281508|-0.6795393196000445|1|0|False|1|1
58327|1-[2-(diethylamino)ethyl]-3,4-dihydroquinolin-2-one|CCN(CC)CCN1C(=O)CCc2ccccc21|18|246.354|2.3076|23.55|2|0|0.5333333333333333|5|2|1|18|0|0.7956872285574392|0.2266665806107696|2.038400946353905|-1.3070100974278225|1|0|False|1|1
58331|2-[(6-chloro-8-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl-methylazanium;chloride|C=CCc1cc(Cl)c(OCC[NH2+]C)c2c1OCCO2|19|284.763|1.4117|44.3|3|1|0.4285714285714285|6|2|1|19|0|0.6345458010844057|0.4000143047569652|3.696823302498876|0.1337459930602789|1|0|False|1|1
58332|2-[(6-chloro-8-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]-N-methylethanamine|C=CCc1cc(Cl)c(OCCNC)c2c1OCCO2|19|283.755|2.4379|39.72|4|1|0.4285714285714285|6|2|1|19|0|0.6429501613571036|0.4586323162228267|2.851154071729645|0.2982885038199105|1|0|False|1|1
58335|2-[1-(4-chlorophenyl)-1-phenylpropoxy]-N,N-dimethylethanamine|CCC(OCCN(C)C)(c1ccccc1)c1ccc(Cl)cc1|22|317.86|4.571800000000004|12.47|2|0|0.3684210526315789|7|2|2|22|2|0.7412980772342611|0.3068966956626694|2.718602358627207|-0.63541527647995|1|0|False|1|1
58336|2-benzhydryloxyethyl(dibutyl)azanium;chloride|CCCC[NH+](CCCC)CCOC(c1ccccc1)c1ccccc1|25|340.531|4.277700000000004|13.670000000000002|1|1|0.4782608695652174|12|2|2|25|0|0.6088027142499126|0.2361687934051588|3.082592437441132|-0.128782486904196|1|0|False|1|1
58337|N-(2-benzhydryloxyethyl)-N-butylbutan-1-amine|CCCCN(CCCC)CCOC(c1ccccc1)c1ccccc1|25|339.523|5.694800000000006|12.47|2|0|0.4782608695652174|12|2|2|25|0|0.4920048617624879|0.2320532986590576|2.0486697820143664|-0.6318230634165158|0|0|False|1|1
58338|dibutyl(2-trityloxyethyl)azanium;chloride|CCCC[NH+](CCCC)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1|31|416.6290000000001|5.480200000000006|13.670000000000002|1|1|0.3793103448275862|13|3|3|31|0|0.3643139199753578|0.2754771012943504|2.9940696673454|-0.0747077564815451|0|0|False|1|1
58340|diethyl-[2-(3-methylnaphthalen-1-yl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOc1cc(C)cc2ccccc12|19|258.38500000000005|2.45172|13.670000000000002|1|1|0.4117647058823529|6|2|2|19|0|0.840050532384492|0.2900246633295132|3.1287181742937484|-0.2741904408934894|1|0|False|1|1
58341|N,N-diethyl-2-(3-methylnaphthalen-1-yl)oxyethanamine|CCN(CC)CCOc1cc(C)cc2ccccc12|19|257.377|3.868820000000003|12.47|2|0|0.4117647058823529|6|2|2|19|0|0.7786429285759751|0.2880118333333583|1.887623302498876|-0.9378406899340156|1|0|False|1|1
58343|N,N-dimethyl-2-[(15-methyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)oxy]ethanamine|CC1CC2c3ccccc3C1(OCCN(C)C)c1ccccc12|23|307.43699999999995|3.993500000000004|12.47|2|0|0.4285714285714285|4|5|2|23|2|0.8465161606622491|0.2942343140764977|3.932917028749788|0.2150948797014391|1|0|False|1|1
58351|N',N'-bis(2-chloroethyl)-N-ethyl-N-phenylethane-1,2-diamine|CCN(CCN(CCCl)CCCl)c1ccccc1|18|289.25|3.292500000000002|6.48|2|0|0.5714285714285714|9|1|1|18|0|0.6436327462808502|0.134878356354929|2.337293254046214|-1.1109961536074888|1|0|False|1|1
58353|N,N'-bis[1-(4-methoxyphenyl)pentan-3-yl]ethane-1,2-diamine|CCC(CCc1ccc(OC)cc1)NCCNC(CC)CCc1ccc(OC)cc1|30|412.6180000000003|5.005600000000005|42.52|4|2|0.5384615384615384|15|2|2|30|4|0.403823035272113|0.5607651107689665|2.93430095787776|0.0216283872610533|0|0|False|1|1
58354|1-naphthalen-2-ylethyl-[2-(1-naphthalen-2-ylethylazaniumyl)ethyl]azanium;dibromide|CC([NH2+]CC[NH2+]C(C)c1ccc2ccccc2c1)c1ccc2ccccc2c1|28|370.5400000000001|3.942000000000004|33.22|0|2|0.2307692307692307|7|4|4|28|4|0.4621333819489097|0.3544493762993284|3.9491648509635775|-0.1198583594238535|1|0|False|1|1
58355|N,N'-bis(1-naphthalen-2-ylethyl)ethane-1,2-diamine|CC(NCCNC(C)c1ccc2ccccc2c1)c1ccc2ccccc2c1|28|368.5240000000001|5.994400000000005|24.06|2|2|0.2307692307692307|7|4|4|28|4|0.3912803098705253|0.4360644184390752|2.6866522806071043|-0.3844241918118322|0|0|False|1|1
58356|diethyl-[2-(N-phenylanilino)ethyl]azanium;chloride|CC[NH+](CC)CCN(c1ccccc1)c1ccccc1|20|269.41200000000003|2.7494000000000014|7.680000000000001|1|1|0.3333333333333333|7|2|2|20|0|0.8119206000856819|0.2481890563466555|3.018485556664647|-0.4293984887267449|1|0|False|1|1
58357|N,N-diethyl-N',N'-diphenylethane-1,2-diamine|CCN(CC)CCN(c1ccccc1)c1ccccc1|20|268.40400000000005|4.166500000000004|6.48|2|0|0.3333333333333333|7|2|2|20|0|0.7434704162422028|0.217579911646795|1.9336417900863976|-0.8261434928980448|1|0|False|1|1
58358|2-(diethylamino)ethyl-methyl-(2-phenoxyethyl)azanium;chloride|CCN(CC)CC[NH+](C)CCOc1ccccc1|18|251.394|0.9219000000000002|16.91|2|1|0.6|9|1|1|18|2|0.7028128298356425|0.2134681421332147|3.5371013023411377|-0.8416257868287721|1|0|False|1|1
58359|N',N'-diethyl-N-methyl-N-(2-phenoxyethyl)ethane-1,2-diamine|CCN(CC)CCN(C)CCOc1ccccc1|18|250.386|2.3389999999999995|15.71|3|0|0.6|9|1|1|18|0|0.6688557024400843|0.2213739055144872|1.8771964214670296|-1.3635610940218834|1|0|False|1|1
58360|N',N'-diethyl-N-[3-[4-(phenoxymethyl)phenyl]propyl]ethane-1,2-diamine|CCN(CC)CCNCCCc1ccc(COc2ccccc2)cc1|25|340.511|4.129600000000004|24.5|3|1|0.4545454545454545|12|2|2|25|0|0.588059812153695|0.3932715843627237|1.8748872741113107|-0.9065023369873556|1|0|False|1|1
58361|N'-[3-[4-(phenoxymethyl)phenyl]propyl]ethane-1,2-diamine|NCCNCCCc1ccc(COc2ccccc2)cc1|21|284.403|2.746500000000001|47.28|3|2|0.3333333333333333|9|2|2|21|0|0.6960869268789963|0.5091772622919055|1.7305351837076053|-0.4913952198996476|1|0|False|1|1
58366|3-phenyldecan-2-amine|CCCCCCCC(c1ccccc1)C(C)N|17|233.39900000000003|4.477900000000004|26.02|1|1|0.625|8|1|1|17|4|0.6582849193161492|0.2241242692929011|2.653085434529318|0.381985143840653|1|0|False|1|1
58367|hexyl-[3-(2-methoxyphenyl)propyl]azanium;chloride|CCCCCC[NH2+]CCCc1ccccc1OC|18|250.406|2.7715000000000014|25.84|1|1|0.625|10|1|1|18|0|0.634877093024203|0.1795403542439823|2.91595655025227|-0.0144374826467222|1|0|False|1|1
58368|N-[3-(2-methoxyphenyl)propyl]hexan-1-amine|CCCCCCNCCCc1ccccc1OC|18|249.398|3.7977000000000025|21.26|2|1|0.625|10|1|1|18|0|0.6368621621272789|0.2071513332660721|1.7157186804297844|-0.1788867446263111|1|0|False|1|1
58372|(3-methyl-4-oxo-2-phenylchromen-6-yl)methylazanium;chloride|Cc1c(-c2ccccc2)oc2ccc(C[NH3+])cc2c1=O|20|266.31999999999994|2.51032|57.85|2|1|0.1176470588235294|2|3|3|20|0|0.7744506368407994|0.457975176740191|2.581606483650548|0.14197432127197|1|0|False|1|1
58373|6-(aminomethyl)-3-methyl-2-phenylchromen-4-one|Cc1c(-c2ccccc2)oc2ccc(CN)cc2c1=O|20|265.31199999999995|3.227120000000001|56.23|3|1|0.1176470588235294|2|3|3|20|0|0.7735814619593575|0.560865614777516|2.0094882650270645|0.138953453386895|1|0|False|1|1
58375|3-[3-(2-methylpiperidin-1-yl)propyl]-1-benzofuran-2-carboxylic acid|CC1CCCCN1CCCc1c(C(=O)O)oc2ccccc12|22|301.386|3.9380000000000015|53.68000000000001|3|1|0.5|5|3|2|22|2|0.9085746850228836|0.614523414317585|2.704263790743479|-0.5983629837801862|1|0|False|1|1
58376|3-amino-4-(diethylamino)chromen-2-one|CCN(CC)c1c(N)c(=O)oc2ccccc12|17|232.283|2.2214|59.47|4|1|0.3076923076923077|3|2|2|17|0|0.8242187916503514|0.6185603310356893|2.457401442724352|-0.315915047496747|1|0|False|1|1
58384|9-[3-(diethylamino)-2-hydroxypropyl]-4-hydroxy-2-methylfuro[3,2-g]chromen-5-one|CCN(CC)CC(O)Cc1c2oc(C)cc2c(O)c2c(=O)ccoc12|25|345.3950000000001|2.798420000000001|87.05|6|2|0.4210526315789473|6|3|3|25|2|0.714263029298686|0.8410379849391699|3.531775711778275|0.698996471373956|1|0|False|1|1
58385|bis(2-chloroethyl)-[2-[methyl(prop-2-enyl)azaniumyl]ethyl]azanium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
58392|N-[1-(2,4-dimethylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine|Cc1ccc(C(C)NC2=NCCO2)c(C)c1|16|218.29999999999995|2.3402400000000005|33.620000000000005|3|1|0.4615384615384615|2|2|1|16|2|0.8262707901807441|0.299717969219312|3.0464946231907675|-0.88066632231925|1|0|False|1|1
58393|N-[1-(2,5-dimethylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine|Cc1ccc(C)c(C(C)NC2=NCCO2)c1|16|218.3|2.3402400000000005|33.620000000000005|3|1|0.4615384615384615|2|2|1|16|2|0.8262707901807441|0.299717969219312|3.0542146231907683|-0.891598258052175|1|0|False|1|1
58394|1-(3,4,5-trimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanimine|COc1cc(C=NCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC|27|375.42100000000016|3.357300000000002|67.74000000000001|7|0|0.35|9|2|2|27|0|0.6262963850474434|0.4975421841535627|2.2795505772226363|-0.1077681630790963|1|0|False|1|1
58411|(3-methyl-4-oxo-2-phenylchromen-6-yl)methyl-dipropylazanium;chloride|CCC[NH+](CCC)Cc1ccc2oc(-c3ccccc3)c(C)c(=O)c2c1|26|350.48200000000014|3.973320000000003|34.650000000000006|2|1|0.3478260869565217|7|3|3|26|0|0.6995123109140108|0.5217328729962987|3.2577654561996274|0.1366088583898231|1|0|False|1|1
58412|6-[(dipropylamino)methyl]-3-methyl-2-phenylchromen-4-one|CCCN(CCC)Cc1ccc2oc(-c3ccccc3)c(C)c(=O)c2c1|26|349.4740000000001|5.390420000000006|33.45|3|0|0.3478260869565217|7|3|3|26|0|0.5732087657655521|0.5312510864345544|2.207312025846196|-0.5838620347347923|0|0|False|1|1
58415|2-(benzylcarbamoyloxy)ethyl-diethylazanium;chloride|CC[NH+](CC)CCOC(=O)NCc1ccccc1|18|251.35|0.8375000000000004|42.77|2|2|0.5|7|1|1|18|0|0.7538564801530528|0.3116174058493816|3.088466104724948|-0.6286859950393112|1|0|False|1|1
58425|diethyl-[2-(phenylmethoxycarbonylamino)ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)OCc1ccccc1|18|251.35|0.8375000000000004|42.77|2|2|0.5|7|1|1|18|0|0.7538564801530528|0.3116174058493816|3.0697846567611453|-0.4891554233451444|1|0|False|1|1
58427|2-[(2-chlorophenyl)methoxycarbonylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)OCc1ccccc1Cl|19|285.795|1.4909|42.77|2|2|0.5|7|1|1|19|0|0.7971084376199069|0.3278312892501986|3.1854637475883782|-0.9780228767592628|1|0|False|1|1
58429|2-[(4-chlorophenyl)methoxycarbonylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)OCc1ccc(Cl)cc1|19|285.795|1.4908999999999997|42.77|2|2|0.5|7|1|1|19|0|0.7971084376199069|0.3278312892501986|3.1092184645695102|-0.7417354618097685|1|0|False|1|1
58431|2-[(2,4-dimethylphenyl)methoxycarbonylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)OCc1ccc(C)cc1C|20|279.404|1.45434|42.77|2|2|0.5625|7|1|1|20|0|0.7932501834666025|0.3254979940285729|3.2350528583285003|-0.7376547619467048|1|0|False|1|1
58433|2-[(2,5-dimethylphenyl)methoxycarbonylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)OCc1cc(C)ccc1C|20|279.404|1.45434|42.77|2|2|0.5625|7|1|1|20|0|0.7932501834666025|0.3254979940285729|3.246623207978849|-0.7450647613085997|1|0|False|1|1
58435|2-[(2,6-dimethylphenyl)methoxycarbonylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNC(=O)OCc1c(C)cccc1C|20|279.404|1.45434|42.77|2|2|0.5625|7|1|1|20|0|0.7932501834666025|0.3254979940285729|3.32762320797885|-0.4382016624061799|1|0|False|1|1
58437|diethyl-[2-[(2-methylphenyl)methoxycarbonylamino]ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)OCc1ccccc1C|19|265.377|1.14592|42.77|2|2|0.5333333333333333|7|1|1|19|0|0.7763612005133906|0.3185479681353366|3.181866360070236|-0.6709508399845262|1|0|False|1|1
58439|diethyl-[2-[(4-methylphenyl)methoxycarbonylamino]ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)OCc1ccc(C)cc1|19|265.37699999999995|1.14592|42.77|2|2|0.5333333333333333|7|1|1|19|0|0.7763612005133905|0.3185479681353366|3.09078740506298|-0.5970389439148736|1|0|False|1|1
58441|diethyl-[2-(1-phenylethoxycarbonylamino)ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)OC(C)c1ccccc1|19|265.377|1.3985|42.77|2|2|0.5333333333333333|7|1|1|19|2|0.7823636728886102|0.3202204159786335|3.688601361323411|-0.5054917778529632|1|0|False|1|1
58443|diethyl-[2-(2-phenylethoxycarbonylamino)ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)OCCc1ccccc1|19|265.37699999999995|0.8800000000000008|42.77|2|2|0.5333333333333333|8|1|1|19|0|0.7325961876594248|0.3061929205814211|3.102002789678364|-0.3800535082076315|1|0|False|1|1
58445|diethyl-[2-(3-phenylpropoxycarbonylamino)ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)OCCCc1ccccc1|20|279.40399999999994|1.2701000000000002|42.77|2|2|0.5625|9|1|1|20|0|0.6686020299841061|0.2787183217823983|3.049531180006822|-0.36081052114828|1|0|False|1|1
58448|dimethyl-[2-(2-phenylethoxycarbonylamino)ethyl]azanium;chloride|C[NH+](C)CCNC(=O)OCCc1ccccc1|17|237.323|0.099800000000001|42.77|2|2|0.4615384615384615|6|1|1|17|0|0.7367293634419727|0.3024013963039129|2.9346896587636326|-0.3506039992720588|1|0|False|1|1
58455|2-(1,1-diphenylbutylcarbamoyloxy)ethyl-diethylazanium;chloride|CCCC(NC(=O)OCC[NH+](CC)CC)(c1ccccc1)c1ccccc1|27|369.529|3.3812000000000024|42.77|2|2|0.4347826086956521|10|2|2|27|0|0.6741798279273233|0.3952211596837849|3.255417670129729|-0.1545602894426111|1|0|False|1|1
58457|2-(1,1-diphenylbutylcarbamoyloxy)ethyl-dimethylazanium;chloride|CCCC(NC(=O)OCC[NH+](C)C)(c1ccccc1)c1ccccc1|25|341.475|2.6010000000000018|42.77|2|2|0.3809523809523809|8|2|2|25|0|0.7749988787915045|0.4824426500681731|3.112941160336989|-0.09002703634126|1|0|False|1|1
58463|diethyl-[2-[ethyl(1-phenoxypropan-2-yl)carbamoyl]oxyethyl]azanium;chloride|CCN(C(=O)OCC[NH+](CC)CC)C(C)COc1ccccc1|23|323.457|1.8371000000000004|43.21000000000001|3|1|0.6111111111111112|10|1|1|23|2|0.7143685609551111|0.3197528609342847|3.7510344304316536|-0.6692796006528291|1|0|False|1|1
58469|2-[1-(3,5-dimethylphenoxy)propan-2-yl-ethylcarbamoyl]oxyethyl-diethylazanium;chloride|CCN(C(=O)OCC[NH+](CC)CC)C(C)COc1cc(C)cc(C)c1|25|351.5110000000001|2.45394|43.21000000000001|3|1|0.65|10|1|1|25|2|0.7041068549075529|0.3315328694724903|3.897805664562064|-0.5847167059768028|1|0|False|1|1
58475|4-butyl-1,5-dimethyl-2-phenylpyrazol-3-one|CCCCc1c(C)n(C)n(-c2ccccc2)c1=O|18|244.338|2.827020000000001|26.93|3|0|0.4|4|2|2|18|0|0.812115663447216|0.3959711947827702|2.057024349068836|-0.988803473549211|1|0|False|1|1
58476|triethyl-[2-hydroxy-3-[3-[2-hydroxy-3-(triethylazaniumyl)propoxy]phenoxy]propyl]azanium;diiodide|CC[N+](CC)(CC)CC(O)COc1cccc(OCC(O)C[N+](CC)(CC)CC)c1|30|426.6420000000003|2.9190000000000005|58.92|4|2|0.75|16|1|1|30|4|0.3991901237891613|0.4299506365480254|3.8328241002487182|-0.1733584881154956|1|0|False|1|1
58477|triethyl-[2-hydroxy-3-[3-[2-hydroxy-3-(triethylazaniumyl)propoxy]phenoxy]propyl]azanium|CC[N+](CC)(CC)CC(O)COc1cccc(OCC(O)C[N+](CC)(CC)CC)c1|30|426.6420000000003|2.9190000000000005|58.92|4|2|0.75|16|1|1|30|4|0.3991901237891613|0.4299506365480254|3.8328241002487182|-0.1733584881154956|1|0|False|1|1
58483|1-amino-2-naphthalen-1-ylguanidine|NNC(N)=Nc1cccc2ccccc12|15|200.245|1.2493|76.42999999999999|2|3|0.0|1|2|2|15|0|0.2804556902889626|0.335588968139154|2.253518449752038|-0.7784204752527933|1|0|False|1|1
58487|2-benzhydrylguanidine|NC(N)=NC(c1ccccc1)c1ccccc1|17|225.295|2.0494|64.4|1|2|0.0714285714285714|3|2|2|17|0|0.6199214724271709|0.3684745907911688|2.0436241956553136|0.0625960351690235|1|0|False|1|1
58490|2-[(4-methoxynaphthalen-1-yl)methyl]guanidine|COc1ccc(CN=C(N)N)c2ccccc12|17|229.283|1.6218|73.63|2|2|0.1538461538461538|3|2|2|17|0|0.6201223160034279|0.4455807492470229|2.059324274148249|0.4256895706443117|1|0|False|1|1
58500|N,2,2-triphenyl-N-(pyridin-1-ium-3-ylmethyl)acetamide;chloride|O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccc[nH+]c1)c1ccccc1|29|379.483|4.866000000000003|34.45|1|0|0.0769230769230769|6|4|4|29|0|0.4707593704622089|0.33226697757275|2.780977086100833|-0.6363969993286896|1|0|False|1|1
58501|N,2,2-triphenyl-N-(pyridin-3-ylmethyl)acetamide|O=C(C(c1ccccc1)c1ccccc1)N(Cc1cccnc1)c1ccccc1|29|378.475|5.446900000000005|33.2|2|0|0.0769230769230769|6|4|4|29|0|0.4470990407502461|0.3940176043338122|2.021779590573104|-1.1332884917526207|0|0|False|1|1
58502|N,2,2-triphenyl-N-(pyridin-1-ium-2-ylmethyl)acetamide;chloride|O=C(C(c1ccccc1)c1ccccc1)N(Cc1cccc[nH+]1)c1ccccc1|29|379.483|4.866000000000003|34.45|1|0|0.0769230769230769|6|4|4|29|0|0.4707593704622089|0.33226697757275|2.8265985530060203|-0.670956317038793|1|0|False|1|1
58503|N,2,2-triphenyl-N-(pyridin-2-ylmethyl)acetamide|O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccccn1)c1ccccc1|29|378.475|5.446900000000005|33.2|2|0|0.0769230769230769|6|4|4|29|0|0.4470990407502461|0.3940176043338122|2.028169751574893|-1.269217086168345|0|0|False|1|1
58504|N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)benzamide;hydrochloride|CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1|21|313.42300000000006|1.1297|78.51|4|2|0.5|8|1|1|21|0|0.7539518102295442|0.5118672545239423|1.8975812722540333|-1.8296446130774664|1|0|False|1|1
58505|N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)benzamide|CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1|21|313.42300000000006|1.1297|78.51|4|2|0.5|8|1|1|21|0|0.7539518102295442|0.5118672545239423|1.8975812722540333|-1.8296446130774664|1|0|False|1|1
58512|3,4-bis(4-hydroxyphenyl)hexan-2-one|CCC(c1ccc(O)cc1)C(C(C)=O)c1ccc(O)cc1|21|284.355|3.9642000000000026|57.53|3|2|0.2777777777777778|5|2|2|21|4|0.8732467836051054|0.6205447671947798|2.967942015561251|0.3027239530954381|1|0|False|1|1
58519|2-[(4-prop-2-enoxy-3,5-dipropylbenzoyl)amino]acetic acid|C=CCOc1c(CCC)cc(C(=O)NCC(=O)O)cc1CCC|23|319.4010000000001|2.970800000000001|75.63|3|2|0.4444444444444444|10|1|1|23|0|0.6501420115286262|0.3619243969121008|2.396240871874932|-0.174186568617226|1|0|False|1|1
58520|5,5-bis(4-methoxyphenyl)-3-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione;sulfuric acid|COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CCN3CCCCC3)C2=O)cc1|31|423.5130000000004|2.985100000000002|71.11000000000001|5|1|0.4166666666666667|7|4|2|31|0|0.6935921515505334|0.859789688655026|2.334230237742416|-0.908991242058497|1|0|False|1|1
58521|5,5-bis(4-methoxyphenyl)-3-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione|COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CCN3CCCCC3)C2=O)cc1|31|423.5130000000004|2.985100000000002|71.11000000000001|5|1|0.4166666666666667|7|4|2|31|0|0.6935921515505334|0.859789688655026|2.334230237742416|-0.908991242058497|1|0|False|1|1
58523|2-(2,4-dichlorophenyl)-1-methylimidazolidine|CN1CCNC1c1ccc(Cl)cc1Cl|14|231.126|2.527|15.27|2|1|0.4|1|2|1|14|2|0.7984076038740413|0.1937888889171534|2.9329588045404904|-0.7717233411354216|1|0|False|1|1
58526|1-(2-bromoethyl)-3-[(4-methoxynaphthalen-1-yl)methyl]imidazolidine-2,4,5-trione|COc1ccc(CN2C(=O)C(=O)N(CCBr)C2=O)c2ccccc12|24|391.22100000000006|2.5341000000000005|66.92|4|0|0.2352941176470588|5|3|2|24|0|0.446488823920625|0.6701926863915292|2.327022241418261|-0.8713388030513083|1|0|False|1|1
58527|1-(2-bromoethyl)-3-(naphthalen-1-ylmethyl)imidazolidine-2,4,5-trione|O=C1C(=O)N(Cc2cccc3ccccc23)C(=O)N1CCBr|22|361.1950000000001|2.5255|57.690000000000005|3|0|0.1875|4|3|2|22|0|0.4778049389364089|0.5364987949634432|2.22505933733564|-1.1390370030746366|1|0|False|1|1
58528|4-ethoxy-1-naphthalen-1-ylimidazolidin-2-one|CCOC1CN(c2cccc3ccccc23)C(=O)N1|19|256.305|2.732000000000001|41.57|2|1|0.2666666666666666|3|3|2|19|2|0.9170330325205446|0.411709286929139|3.0089704759823377|-0.4277654393288473|1|0|False|1|1
58531|1-naphthalen-1-yl-4,5-dihydroimidazol-2-amine|NC1=NCCN1c1cccc2ccccc12|16|211.268|1.9745|41.62|3|1|0.1538461538461538|1|3|2|16|0|0.7832059950956911|0.4111463703680371|2.188915414791868|-0.6755426811615689|1|0|False|1|1
58532|2-[(2-tert-butylphenoxy)methyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|CC(C)(C)c1ccccc1OCC1=NCC[NH2+]1|17|233.33499999999992|1.3383999999999998|38.2|2|1|0.5|3|2|1|17|0|0.8403113665790365|0.2724688670161556|3.445849274148248|-0.6202743634082529|1|0|False|1|1
58533|2-[(2-tert-butylphenoxy)methyl]-4,5-dihydro-1H-imidazole|CC(C)(C)c1ccccc1OCC1=NCCN1|17|232.327|2.3646000000000003|33.62|3|1|0.5|3|2|1|17|0|0.867666809877107|0.3285743523958075|2.438299274148248|-0.5911516426333706|1|0|False|1|1
58534|2-[(4-chloro-2,3-dimethylphenoxy)methyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|Cc1c(Cl)ccc(OCC2=NCC[NH2+]2)c1C|16|239.726|1.3111399999999995|38.2|2|1|0.4166666666666667|3|2|1|16|0|0.8488741542602661|0.2740351648513205|3.6480653984252553|-0.7482541133423498|1|0|False|1|1
58535|2-[(4-chloro-2,3-dimethylphenoxy)methyl]-4,5-dihydro-1H-imidazole|Cc1c(Cl)ccc(OCC2=NCCN2)c1C|16|238.718|2.33734|33.62|3|1|0.4166666666666667|3|2|1|16|0|0.8771367282880392|0.3305304352360998|2.5733453984252552|-0.7173112225190373|1|0|False|1|1
58536|2-[(4-chloro-2,3,5-trimethylphenoxy)methyl]-4,5-dihydro-1H-imidazole|Cc1cc(OCC2=NCCN2)c(C)c(C)c1Cl|17|252.745|2.645760000000001|33.62|3|1|0.4615384615384615|3|2|1|17|0|0.8974115155798261|0.3367266989301585|2.7687984967341723|-0.3035120201899763|1|0|False|1|1
58537|N-(2,4-dibromo-5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine;bromide|Brc1cc(Br)c(NC2=NCC[NH2+]2)c2c1CCCC2|18|374.1000000000003|2.4353|41.0|2|2|0.4615384615384615|1|3|1|18|0|0.7793625742680402|0.2844228340703465|3.985002112382448|-0.2205856016566222|1|0|False|1|1
58538|N-(2,4-dibromo-5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine|Brc1cc(Br)c(NC2=NCCN2)c2c1CCCC2|18|373.0920000000002|3.461500000000002|36.42|3|2|0.4615384615384615|1|3|1|18|0|0.7914052286806738|0.3406835750437559|2.9784053668203168|-0.2116193488859555|1|0|False|1|1
58539|N-(4-iodonaphthalen-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine;chloride|Ic1ccc(NC2=NCC[NH2+]2)c2ccccc12|17|338.1720000000001|1.7893|41.0|2|2|0.1538461538461538|1|3|2|17|0|0.7651578923378813|0.3858266635653828|3.588542889532864|-0.7087660615622293|1|0|False|1|1
58540|N-(4-iodonaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine|Ic1ccc(NC2=NCCN2)c2ccccc12|17|337.16400000000004|2.815500000000001|36.42|3|2|0.1538461538461538|1|3|2|17|0|0.7854617505593069|0.4644361350214722|2.5359471972251715|-0.706083475792994|1|0|False|1|1
58541|1-methyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|Cc1ccc(C(C)C)c(OCC2=NCC[NH+]2C)c1|18|247.362|1.4240199999999998|26.03|2|1|0.5333333333333333|4|2|1|18|2|0.855485606003036|0.2661121182176247|3.998058496911274|-0.4739956795188834|1|0|False|1|1
58542|1-methyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4,5-dihydroimidazole|Cc1ccc(C(C)C)c(OCC2=NCCN2C)c1|18|246.354|2.841120000000001|24.83|3|0|0.5333333333333333|4|2|1|18|0|0.8157805810281894|0.2758840596316472|2.544591733684223|-0.7349012108970945|1|0|False|1|1
58543|2-(naphthalen-1-yloxymethyl)-4,5-dihydro-1H-imidazol-1-ium;chloride|c1ccc2c(OCC3=NCC[NH2+]3)cccc2c1|17|227.287|1.1940999999999995|38.2|2|1|0.2142857142857142|3|3|2|17|0|0.8401861523046097|0.3812228058512714|3.158678346546438|-0.4531312336013588|1|0|False|1|1
58544|2-(naphthalen-1-yloxymethyl)-4,5-dihydro-1H-imidazole|c1ccc2c(OCC3=NCCN3)cccc2c1|17|226.279|2.2203|33.62|3|1|0.2142857142857142|3|3|2|17|0|0.8702477858720754|0.4602354902163214|2.210395993605262|-0.4240085128264764|1|0|False|1|1
58545|2-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)-4,5-dihydro-1H-imidazol-1-ium;chloride|c1cc2c(c(OCC3=NCC[NH2+]3)c1)CCCC2|17|231.3189999999999|0.9196999999999996|38.2|2|1|0.5|3|3|1|17|0|0.8251035624659409|0.2694605930987591|3.4845923736957607|-0.3873990571269942|1|0|False|1|1
58546|2-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)-4,5-dihydro-1H-imidazole|c1cc2c(c(OCC3=NCCN3)c1)CCCC2|17|230.31099999999992|1.9459|33.62|3|1|0.5|3|3|1|17|0|0.8606907570186999|0.3259247370732701|2.536310020754584|-0.3582763363521118|1|0|False|1|1
58547|N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4,5-dihydro-1H-imidazol-1-ium-2-amine;chloride|Cc1ccc(C(C)C)c(OCCNC2=NCC[NH2+]2)c1|19|262.37699999999995|1.0198200000000004|50.23|3|2|0.5333333333333333|5|2|1|19|0|0.7784740755525857|0.4017691683941599|3.417877148652723|-0.7417097112098368|1|0|False|1|1
58548|N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4,5-dihydro-1H-imidazol-2-amine|Cc1ccc(C(C)C)c(OCCNC2=NCCN2)c1|19|261.369|2.0460200000000004|45.65|4|2|0.5333333333333333|5|2|1|19|0|0.7974094128806369|0.4639252657026799|2.451056635832209|-0.742483327482679|1|0|False|1|1
58550|2-benzyl-3-(chloromethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride|ClCC1Cc2ccccc2C[NH+]1Cc1ccccc1|19|272.799|2.435200000000001|4.44|0|1|0.2941176470588235|3|3|2|19|4|0.8189533996822173|0.3506474152386797|3.993583592916578|-0.0641851363971999|1|0|False|1|1
58551|2-benzyl-3-(chloromethyl)-3,4-dihydro-1H-isoquinoline|ClCC1Cc2ccccc2CN1Cc1ccccc1|19|271.791|3.852300000000003|3.24|1|0|0.2941176470588235|3|3|2|19|2|0.7666828022326518|0.3294309466869512|2.477995695762557|-0.5876075625758842|1|0|False|1|1
58553|N-[5-(4-aminophenoxy)pentyl]pyridine-4-carboxamide|Nc1ccc(OCCCCCNC(=O)c2ccncc2)cc1|22|299.374|2.642900000000001|77.24|4|2|0.2941176470588235|8|2|2|22|0|0.5800614053201144|0.7302026298038855|1.8425901841098344|-0.9525592866869272|1|0|True|1|1
58554|benzyl-[3-(2-methoxyphenyl)propyl]azanium;chloride|COc1ccccc1CCC[NH2+]Cc1ccccc1|19|256.369|2.3914|25.84|1|1|0.2941176470588235|7|2|2|19|0|0.7562983599821089|0.3311540711422328|2.66721130616188|-0.1827157594307368|1|0|False|1|1
58555|N-benzyl-3-(2-methoxyphenyl)propan-1-amine|COc1ccccc1CCCNCc1ccccc1|19|255.361|3.417600000000002|21.26|2|1|0.2941176470588235|7|2|2|19|0|0.7654433387024974|0.3830436806467927|1.5331742182497925|-0.5861770948474|1|0|False|1|1
58556|4-(5-phenoxypentoxy)aniline|Nc1ccc(OCCCCCOc2ccccc2)cc1|20|271.36|3.896900000000003|44.48|3|1|0.2941176470588235|8|2|2|20|0|0.5847706485364638|0.5524448060796805|1.5828143612323782|-0.369296385574725|1|0|True|1|1
58557|2-(1-butylindol-3-yl)-N,N-dimethyl-2-oxoacetamide|CCCCn1cc(C(=O)C(=O)N(C)C)c2ccccc21|20|272.348|2.712300000000001|42.31|3|0|0.375|5|2|2|20|0|0.6201294634184001|0.4672178931607991|2.1785082429438845|-1.3300181892225296|1|0|False|1|1
58558|2-(1,2-dimethylindol-3-yl)-N,N-diethyl-2-oxoacetamide|CCN(CC)C(=O)C(=O)c1c(C)n(C)c2ccccc12|20|272.348|2.537820000000001|42.31|3|0|0.375|4|2|2|20|0|0.6337914993672605|0.4550760441755512|2.266320923596565|-1.1539330905674448|1|0|False|1|1
58559|N-[5-(4-aminophenoxy)pentyl]furan-2-carboxamide|Nc1ccc(OCCCCCNC(=O)c2ccco2)cc1|21|288.34700000000004|2.8409000000000013|77.49|4|2|0.3125|8|2|2|21|0|0.5781339689386739|0.7229589806605584|1.8889366847449072|-1.1363071151934712|1|0|True|1|1
58560|N,N-dimethyl-2-[2-(phenyliminomethyl)phenoxy]ethanamine|CN(C)CCOc1ccccc1C=Nc1ccccc1|20|268.36|3.377600000000002|24.83|3|0|0.2352941176470588|6|2|2|20|0|0.7502770573269569|0.4139086368413085|1.9965964319962115|-1.32035853673748|1|0|False|1|1
58561|N-[4-(4-aminophenoxy)butyl]benzamide|Nc1ccc(OCCCCNC(=O)c2ccccc2)cc1|21|284.35900000000004|2.857800000000001|64.35|3|2|0.2352941176470588|7|2|2|21|0|0.606737447407252|0.6330327079900709|1.5867046544800871|-0.866942592461209|1|0|True|1|1
58563|2-(2-piperidin-1-ylethyl)-3,4-dihydro-2H-naphthalen-1-one|O=C1c2ccccc2CCC1CCN1CCCCC1|19|257.3769999999999|3.3077000000000023|20.31|2|0|0.5882352941176471|3|3|1|19|2|0.8277289209077954|0.2074742718108153|2.5334816847735464|-0.3016825280074263|1|0|False|1|1
58564|N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]aniline|CN(C)CCOc1ccccc1CNc1ccccc1|20|270.376|3.239100000000001|24.5|3|1|0.2941176470588235|7|2|2|20|0|0.8356398236902214|0.4917909015334788|1.6940484213861318|-1.2542316622923002|1|0|False|1|1
58575|5,6-dimethoxy-4-methyl-3H-quinazolin-2-one|COc1ccc2nc(=O)[nH]c(C)c2c1OC|16|220.228|1.2487199999999998|64.21|4|1|0.2727272727272727|2|2|2|16|0|0.8267766478411248|0.5630550713162833|2.390536237586094|-0.2308650757278437|1|0|False|1|1
58576|2-[(2-tert-butyl-5-methylphenoxy)methyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|Cc1ccc(C(C)(C)C)c(OCC2=NCC[NH2+]2)c1|18|247.362|1.6468199999999995|38.2|2|1|0.5333333333333333|3|2|1|18|0|0.8662531659786535|0.2782301581739028|3.523924656761145|-0.4930580650192945|1|0|False|1|1
58577|2-[(2-tert-butyl-5-methylphenoxy)methyl]-4,5-dihydro-1H-imidazole|Cc1ccc(C(C)(C)C)c(OCC2=NCCN2)c1|18|246.354|2.67302|33.62|3|1|0.5333333333333333|3|2|1|18|0|0.8892866667418685|0.3346746303143727|2.5566766567611463|-0.46555327317635|1|0|False|1|1
58578|2-[(2-propan-2-ylphenyl)sulfanylmethyl]-4,5-dihydro-1H-imidazol-1-ium;chloride|CC(C)c1ccccc1SCC1=NCC[NH2+]1|16|235.37599999999992|1.8776|28.97|2|1|0.4615384615384615|4|2|1|16|0|0.7932337255662741|0.271540087779103|3.6770304151476623|-0.7013550495176876|1|0|False|1|1
58579|2-[(2-propan-2-ylphenyl)sulfanylmethyl]-4,5-dihydro-1H-imidazole|CC(C)c1ccccc1SCC1=NCCN1|16|234.368|2.9038000000000004|24.39|3|1|0.4615384615384615|4|2|1|16|0|0.8100962866232836|0.3236722430772975|2.686464528860037|-0.7265844452509376|1|0|False|1|1
58582|2-(4-ethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide|CCOc1ccc(CC(=O)NCc2ccc(O)c(OC)c2)cc1|23|315.369|2.658400000000001|67.79|4|2|0.2777777777777778|7|2|2|23|0|0.8240903002403176|0.7632261220802834|1.73734284989691|-0.6787071175237174|1|0|False|1|1
58587|2-methylpropyl-[2-oxo-2-(1-phenoxypropan-2-ylamino)ethyl]azanium;chloride|CC(C)C[NH2+]CC(=O)NC(C)COc1ccccc1|19|265.377|0.7895000000000008|54.94|2|2|0.5333333333333333|8|1|1|19|2|0.7299552529772028|0.3251083440329683|3.4099671087834995|-0.8499910114993825|1|0|False|1|1
58588|2-(2-methylpropylamino)-N-(1-phenoxypropan-2-yl)acetamide|CC(C)CNCC(=O)NC(C)COc1ccccc1|19|264.369|1.8157|50.36|3|2|0.5333333333333333|8|1|1|19|2|0.752734997974011|0.3982296327625721|2.338073639988142|-1.123241265070593|1|0|False|1|1
58590|N-methyl-2-(2-methylpiperidin-1-yl)-N-[1-(2,4,6-trimethylphenoxy)propan-2-yl]acetamide|Cc1cc(C)c(OCC(C)N(C)C(=O)CN2CCCCC2C)c(C)c1|25|346.5150000000001|3.711960000000003|32.78|3|0|0.6666666666666666|6|2|1|25|4|0.7870322776813587|0.3398258638365602|3.105636774385768|-1.0088869626428674|1|0|False|1|1
58591|N-(3-methoxyphenyl)-N-phenylacetamide|COc1cccc(N(C(C)=O)c2ccccc2)c1|18|241.29|3.379800000000002|29.54|2|0|0.1333333333333333|3|2|2|18|0|0.8240358741133376|0.3133476678230903|1.7780036612860322|-1.0325070736626552|1|0|False|1|1
58593|2-(2-methylpiperidin-1-yl)-N-(1-phenylpropan-2-yl)acetamide|CC(Cc1ccccc1)NC(=O)CN1CCCCC1C|20|274.4079999999999|2.608200000000001|32.34|2|1|0.5882352941176471|5|2|1|20|4|0.8948991501206454|0.3010063777711238|2.5589597999020643|-1.3277931027251204|1|0|False|1|1
58595|N-naphthalen-1-yl-2-nitroacetamide|O=C(C[N+](=O)[O-])Nc1cccc2ccccc12|17|230.223|2.055|72.24|3|1|0.0833333333333333|3|2|2|17|0|0.6474789693476786|0.5431199855729981|1.9827290818405563|-1.180522864797488|1|0|False|1|1
58600|2-(2-methylpiperidin-1-yl)-N-(1-phenoxypropan-2-yl)acetamide|CC(COc1ccccc1)NC(=O)CN1CCCCC1C|21|290.407|2.444500000000001|41.57|3|1|0.5882352941176471|6|2|1|21|4|0.8747320248337802|0.4026948390997374|2.636503050044009|-1.506450178143085|1|0|False|1|1
58601|N'-acridin-9-yl-N,N-dimethylethanimidamide|CC(=Nc1c2ccccc2nc2ccccc12)N(C)C|20|263.344|3.999500000000004|28.49|2|0|0.1764705882352941|1|3|3|20|0|0.3769800388763921|0.3022996632776252|2.334746564622206|-0.399883213821915|1|0|True|1|1
58602|N,N-dimethyl-N'-(2-phenylmethoxyethyl)ethanimidamide|CC(=NCCOCc1ccccc1)N(C)C|16|220.316|2.1832000000000003|24.83|2|0|0.4615384615384615|5|1|1|16|0|0.4314713439202534|0.222771335550413|2.2644715522714094|-0.5670300868089937|1|0|False|1|1
58603|N,N-dimethyl-N'-(1,2,3,4-tetrahydroacridin-9-yl)ethanimidamide|CC(=Nc1c2c(nc3ccccc13)CCCC2)N(C)C|20|267.376|3.725100000000002|28.49|2|0|0.4117647058823529|1|3|2|20|0|0.5816327623132683|0.2759633567782784|2.633995957334756|-0.6427174388420698|1|0|False|1|1
58604|N-(3-acetamido-4-prop-2-enoxyphenyl)acetamide|C=CCOc1ccc(NC(C)=O)cc1NC(C)=O|18|248.282|2.1682|67.43|3|2|0.2307692307692307|5|1|1|18|0|0.7845927755076368|0.4274380209519072|1.9271576551912872|-1.267091305000695|1|0|False|1|1
58606|N-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]acetamide|CC(=O)Nc1ccc(-c2nnc(N)s2)cc1|16|234.284|1.7456999999999998|80.9|5|2|0.1|2|2|2|16|0|0.8289911906490006|0.6130856418486303|1.9791084753483328|-1.9476529721406564|1|0|False|1|1
58608|2-[benzyl-[2-(diethylamino)ethyl]amino]-N-phenylacetamide|CCN(CC)CCN(CC(=O)Nc1ccccc1)Cc1ccccc1|25|339.4830000000001|3.469100000000002|35.58|3|1|0.3809523809523809|10|2|2|25|0|0.7198442444677018|0.4439374630930227|1.8432608515612576|-1.610038787740632|1|0|False|1|1
58609|N-[3-[2-[bis(2-bromoethyl)amino]ethyl]-4-methoxyphenyl]acetamide|COc1ccc(NC(C)=O)cc1CCN(CCBr)CCBr|21|422.16100000000006|3.2879000000000023|41.57|3|1|0.5333333333333333|9|1|1|21|0|0.6217125626074995|0.3899282038916724|2.477092692050208|-0.8752253227676906|1|0|False|1|1
58610|N-[3-[2-[bis(2-chloroethyl)amino]ethyl]-4-ethoxyphenyl]acetamide|CCOc1ccc(NC(C)=O)cc1CCN(CCCl)CCCl|22|347.28600000000006|3.365800000000002|41.57|3|1|0.5625|10|1|1|22|0|0.6601030118058131|0.3291391618144946|2.3533175564301363|-1.1619313291039135|1|0|False|1|1
58611|2-(4-acetamido-2-chloro-6-ethoxyphenoxy)ethyl-diethylazanium;chloride|CCOc1cc(NC(C)=O)cc(Cl)c1OCC[NH+](CC)CC|22|329.84800000000007|2.0005999999999995|52.0|3|2|0.5625|9|1|1|22|0|0.7283468589039448|0.3833899700615207|3.2215618187252177|-1.1794842008779771|1|0|False|1|1
58612|N-[3-chloro-4-[2-(diethylamino)ethoxy]-5-ethoxyphenyl]acetamide|CCOc1cc(NC(C)=O)cc(Cl)c1OCCN(CC)CC|22|328.8400000000001|3.4177000000000017|50.8|4|1|0.5625|9|1|1|22|0|0.7543496688511403|0.442811354511117|2.104576434109834|-1.752636688685705|1|0|False|1|1
58613|2-[2-(2-chloroanilino)-2-oxoethoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOCC(=O)Nc1ccccc1Cl|19|285.795|1.2198000000000004|42.77|2|2|0.5|8|1|1|19|0|0.7055238583967639|0.3152277211077605|3.127709611158769|-1.5293543027448842|1|0|False|1|1
58614|N-(2-chlorophenyl)-2-[2-(diethylamino)ethoxy]acetamide|CCN(CC)CCOCC(=O)Nc1ccccc1Cl|19|284.78700000000003|2.6369000000000007|41.57|3|1|0.5|8|1|1|19|0|0.7463491727422157|0.386819580905108|1.879045169939612|-2.195535452509096|1|0|False|1|1
58616|N-(2-chlorophenyl)-2-[2-(diethylamino)ethyl-ethylamino]acetamide|CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl|21|311.857|2.9422000000000006|35.58|3|1|0.5625|9|1|1|21|0|0.7614081237518513|0.3410313805375718|1.974923726532964|-1.8908292399197053|1|0|False|1|1
58617|2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylethyl-diethylazanium;chloride|CC[NH+](CC)CCSCC(=O)Nc1ccccc1Cl|19|301.86300000000006|1.9364|33.54|2|2|0.5|8|1|1|19|0|0.7195906838310151|0.3054551088716157|3.178143573422921|-1.799932390184937|1|0|False|1|1
58618|N-(2-chlorophenyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide|CCN(CC)CCSCC(=O)Nc1ccccc1Cl|19|300.855|3.353500000000002|32.34|3|1|0.5|8|1|1|19|0|0.747317373320615|0.3712958781905553|1.982013529881557|-2.333229643811253|1|0|False|1|1
58620|N-(2-chlorophenyl)-2-[2-(dimethylamino)ethyl-ethylamino]acetamide|CCN(CCN(C)C)CC(=O)Nc1ccccc1Cl|19|283.803|2.162|35.58|3|1|0.5|7|1|1|19|0|0.8329519629023379|0.3817878821123271|1.8816800086132748|-2.222090300351201|1|0|False|1|1
58621|2-chloro-N-ethyl-N-[4-(4-hexyl-2,3-dioxopiperazin-1-yl)phenyl]acetamide|CCCCCCN1CCN(c2ccc(N(CC)C(=O)CCl)cc2)C(=O)C1=O|27|393.9150000000002|3.033800000000002|60.93|3|0|0.55|9|2|1|27|0|0.3678087493155367|0.3510981745074495|2.4769210387610983|-1.38247653314903|1|0|False|1|1
58623|N-(2-chlorophenyl)-2-[ethyl(2-piperidin-1-ylethyl)amino]acetamide|CCN(CCN1CCCCC1)CC(=O)Nc1ccccc1Cl|22|323.86800000000005|3.0863000000000005|35.58|3|1|0.5882352941176471|7|2|1|22|0|0.8372775640780936|0.4021718420271069|1.910864016527416|-2.257612250207996|1|0|False|1|1
58625|N-(2-chlorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]acetamide|CN(C)CCN(C)CC(=O)Nc1ccccc1Cl|18|269.77600000000007|1.7718999999999996|35.58|3|1|0.4615384615384615|6|1|1|18|0|0.8550520357700038|0.3744806043117604|1.833447451109656|-2.174432678059212|1|0|False|1|1
58627|N-(2-chlorophenyl)-2-[methyl(2-piperidin-1-ylethyl)amino]acetamide|CN(CCN1CCCCC1)CC(=O)Nc1ccccc1Cl|21|309.841|2.6962|35.58|3|1|0.5625|6|2|1|21|0|0.8773836078286578|0.3959067796842475|1.86180438966294|-2.2997062041931864|1|0|False|1|1
58628|[2-[4-(4-chlorophenyl)sulfanyl-N-methylanilino]-2-oxoethyl]-diethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CC(=O)N(C)c1ccc(Sc2ccc(Cl)cc2)cc1|24|363.9340000000001|3.378700000000002|24.75|2|1|0.3157894736842105|7|2|2|24|0|0.8152436285300698|0.4423734367596251|3.128571954391856|-1.2433324833018669|1|0|False|1|1
58629|N-[4-(4-chlorophenyl)sulfanylphenyl]-2-(diethylamino)-N-methylacetamide|CCN(CC)CC(=O)N(C)c1ccc(Sc2ccc(Cl)cc2)cc1|24|362.926|4.795800000000004|23.550000000000004|3|0|0.3157894736842105|7|2|2|24|0|0.7066593653673763|0.4507299953988571|2.214116156458445|-1.7131778154254085|1|0|False|1|1
58630|2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylethyl-diethylazanium;chloride|CC[NH+](CC)CCSCC(=O)Nc1c(Cl)cccc1Cl|20|336.308|2.5898000000000003|33.54|2|2|0.5|8|1|1|20|0|0.7157123988018296|0.3190893468289073|3.323685865321508|-1.48661568825109|1|0|False|1|1
58631|N-(2,6-dichlorophenyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide|CCN(CC)CCSCC(=O)Nc1c(Cl)cccc1Cl|20|335.30000000000007|4.006900000000003|32.34|3|1|0.5|8|1|1|20|0|0.7288147115321872|0.3854856208052203|2.171051459727103|-1.9932480791960896|1|0|False|1|1
58632|diethyl-[2-(2-ethylanilino)-2-oxoethyl]azanium;chloride|CCc1ccccc1NC(=O)C[NH+](CC)CC|17|235.351|1.1122|33.54|1|2|0.5|6|1|1|17|0|0.7607575022066186|0.242157101452361|3.1467336849502123|-1.015939520693541|1|0|False|1|1
58633|2-(diethylamino)-N-(2-ethylphenyl)acetamide|CCc1ccccc1NC(=O)CN(CC)CC|17|234.343|2.529300000000001|32.34|2|1|0.5|6|1|1|17|0|0.8200223095548761|0.2904732053747496|1.758158889532865|-1.8482826631767768|1|0|False|1|1
58634|N-[(1-methylpiperidin-1-ium-3-yl)methyl]-N,2,2-triphenylacetamide;iodide|C[NH+]1CCCC(CN(C(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)C1|30|399.5580000000001|3.7764000000000033|24.75|1|1|0.2962962962962963|6|4|3|30|4|0.6704489536957229|0.4189805353217882|3.665877937874506|-0.6052749341843399|1|0|False|1|1
58635|N-[(1-methylpiperidin-3-yl)methyl]-N,2,2-triphenylacetamide|CN1CCCC(CN(C(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)C1|30|398.5500000000001|5.193500000000005|23.55|2|0|0.2962962962962963|6|4|3|30|2|0.5701800833989898|0.4167368487719236|2.6514861945666404|-0.8529074059847765|0|0|False|1|1
58636|N-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl)-N-phenylacetamide|CCN1C(C)(C)CC(N(C(C)=O)c2ccccc2)CC1(C)C|22|302.4620000000001|4.081000000000004|23.55|2|0|0.631578947368421|3|2|1|22|0|0.8396563615827601|0.2256136929166717|2.762167164227174|-0.5038365656175817|1|0|False|1|1
58638|N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1|20|291.332|1.8408|88.16|4|2|0.0769230769230769|4|2|2|20|0|0.8993190482236141|0.712744451433799|1.7716787074793494|-1.92026466328764|1|0|False|1|1
58640|2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]-2-phenylacetic acid|CC(=O)Nc1c(I)cc(I)c(OCCOC(C(=O)O)c2ccccc2)c1I|27|707.0400000000002|4.680100000000002|84.86|4|2|0.2222222222222222|8|2|2|27|2|0.3080353860794617|0.7009032144670578|3.21345668348503|-0.5376311486076962|0|0|False|1|1
58642|2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]acetic acid|CC(=O)Nc1c(I)cc(I)c(OCCOCC(=O)O)c1I|21|630.9420000000002|2.9388000000000005|84.86|4|2|0.3333333333333333|7|1|1|21|0|0.3578020280052565|0.5590368351390335|2.839515598454147|-0.5452832423805619|0|0|False|1|1
58644|2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]-2-(2-methylphenyl)acetic acid|CC(=O)Nc1c(I)cc(I)c(OCCOC(C(=O)O)c2ccccc2C)c1I|28|721.0670000000001|4.988520000000003|84.86|4|2|0.2631578947368421|8|2|2|28|2|0.2969883484347572|0.6887333610755476|3.348146040683236|-0.6141320763219714|0|0|False|1|1
58646|2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]-2-(4-methylphenyl)acetic acid|CC(=O)Nc1c(I)cc(I)c(OCCOC(C(=O)O)c2ccc(C)cc2)c1I|28|721.0670000000001|4.988520000000003|84.86|4|2|0.2631578947368421|8|2|2|28|2|0.2969883484347572|0.6887333610755476|3.2540286317763547|-0.6071990929617787|0|0|False|1|1
58648|N-ethyl-N-(1-phenoxypropan-2-yl)-2-piperidin-1-ylpropanamide|CCN(C(=O)C(C)N1CCCCC1)C(C)COc1ccccc1|23|318.461|3.176800000000002|32.78|3|0|0.631578947368421|7|2|1|23|4|0.7739276734473743|0.3289580466115291|2.8668392617572707|-1.2790371636582774|1|0|False|1|1
58649|3-(2-aminopropyl)-3-hydroxy-1H-indol-2-one|CC(N)CC1(O)C(=O)Nc2ccccc21|15|206.245|0.5635999999999999|75.35|3|3|0.3636363636363636|2|2|1|15|4|0.6615998156269101|0.3097547741054117|3.305785437721573|0.7047904819825066|1|0|False|1|1
58650|3-hydroxy-3-(2-nitropropyl)-1H-indol-2-one|CC(CC1(O)C(=O)Nc2ccccc21)[N+](=O)[O-]|17|236.227|0.8815999999999998|92.47|4|2|0.3636363636363636|3|2|1|17|4|0.6015160480377603|0.4399085131837734|3.5824822990778147|0.3857690362807117|1|0|False|1|1
58652|1-(6-hydroxy-5-methoxy-1H-indol-3-yl)propan-2-ylazanium;chloride|COc1cc2c(CC(C)[NH3+])c[nH]c2cc1O|16|221.28|1.0549999999999995|72.89|2|3|0.3333333333333333|3|2|2|16|2|0.7246214182349379|0.3954041025758276|3.3892567910229348|0.6113685894072814|1|0|False|1|1
58653|3-(2-aminopropyl)-5-methoxy-1H-indol-6-ol|COc1cc2c(CC(C)N)c[nH]c2cc1O|16|220.272|1.7717999999999998|71.27|3|3|0.3333333333333333|3|2|2|16|2|0.7378536912738826|0.4904567031075467|2.712003644169789|0.6381831202674251|1|0|False|1|1
58654|2-[[4-[bis(2-chloroethyl)amino]phenyl]iminomethyl]-1H-indol-3-ol|Oc1c(C=Nc2ccc(N(CCCl)CCCl)cc2)[nH]c2ccccc12|25|376.287|4.908100000000004|51.620000000000005|3|2|0.2105263157894736|7|3|3|25|0|0.4548685989516721|0.7335762879419035|2.874241620792027|-0.6428862991537599|1|0|True|1|1
58656|3-(2,3-diaminopropyl)-1H-indol-5-ol|NCC(N)Cc1c[nH]c2ccc(O)cc12|15|205.261|0.702|88.06|3|4|0.2727272727272727|3|2|2|15|2|0.5945047356804383|0.3654550254717874|2.844590035877122|0.6510080865638136|0|0|False|1|1
58658|10-[3-[bis(2-hydroxyethyl)amino]propyl]-7-chlorobenzo[g]pteridine-2,4-dione|O=c1nc2n(CCCN(CCO)CCO)c3ccc(Cl)cc3nc-2c(=O)[nH]1|27|393.8310000000001|-0.0852999999999996|124.34|8|3|0.4117647058823529|8|3|1|27|0|0.4568159586249137|0.3369892580435682|2.7130103747934875|-1.2465004180797037|1|0|False|1|1
58660|7-chloro-10-[3-(diethylamino)-2-hydroxypropyl]benzo[g]pteridine-2,4-dione|CCN(CC)CC(O)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21|26|377.8320000000001|0.9406999999999992|104.11|7|2|0.4117647058823529|6|3|1|26|2|0.6194454468963005|0.4669827927598092|3.1274864065368657|-1.2372381663005692|1|0|False|1|1
58662|7-chloro-10-[5-(diethylamino)pentan-2-yl]benzo[g]pteridine-2,4-dione|CCN(CC)CCCC(C)n1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21|27|389.8870000000001|2.921000000000001|83.88000000000001|6|1|0.4736842105263157|7|3|1|27|2|0.6278916571578768|0.5563416010405157|3.1892234942958417|-1.1547629783368147|1|0|False|1|1
58664|7-chloro-10-[2-(dimethylamino)ethyl]benzo[g]pteridine-2,4-dione|CN(C)CCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21|22|319.752|0.7996000000000001|83.88000000000001|6|1|0.2857142857142857|3|3|1|22|0|0.7218951541489237|0.4639934994919564|2.5131135211211824|-1.3597092687060366|1|0|False|1|1
58666|7-chloro-10-[5-(dimethylamino)pentan-2-yl]benzo[g]pteridine-2,4-dione|CC(CCCN(C)C)n1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21|25|361.833|2.1408|83.88000000000001|6|1|0.4117647058823529|5|3|1|25|2|0.7037255179823788|0.5356194648580329|3.15882855458764|-1.0307799546458|1|0|False|1|1
58667|3-(7-chloro-2,4-dioxobenzo[g]pteridin-10-yl)propyl-dimethylazanium;chloride|C[NH+](C)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21|23|334.7870000000001|-0.2274000000000002|85.08|5|2|0.3333333333333333|4|3|1|23|0|0.6456178038308392|0.5248986913582869|3.3828842441276787|-0.919401059027078|1|0|False|1|1
58668|7-chloro-10-[3-(dimethylamino)propyl]benzo[g]pteridine-2,4-dione|CN(C)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21|23|333.77900000000005|1.1897000000000002|83.88000000000001|6|1|0.3333333333333333|4|3|1|23|0|0.7249959439542752|0.5003866946307738|2.499079917204602|-1.3240855514933827|1|0|False|1|1
58670|7-chloro-10-[3-[ethyl(2-hydroxyethyl)amino]propyl]benzo[g]pteridine-2,4-dione|CCN(CCO)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21|26|377.8320000000001|0.9422999999999996|104.11|7|2|0.4117647058823529|7|3|1|26|0|0.5937697265916053|0.4660303347285134|2.646942661223408|-1.394913568876954|1|0|False|1|1
58672|7-chloro-10-(2-hydroxy-3-piperidin-1-ylpropyl)benzo[g]pteridine-2,4-dione|O=c1nc2n(CC(O)CN3CCCCC3)c3ccc(Cl)cc3nc-2c(=O)[nH]1|27|389.8430000000001|1.084799999999999|104.11|7|2|0.4444444444444444|4|4|1|27|2|0.6470480332745755|0.45752895839067|3.024528733057081|-1.1355438595018557|1|0|False|1|1
58674|7,8-dichloro-10-[5-(diethylamino)pentan-2-yl]benzo[g]pteridine-2,4-dione|CCN(CC)CCCC(C)n1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21|28|424.33200000000016|3.5744000000000025|83.88000000000001|6|1|0.4736842105263157|7|3|1|28|2|0.5865756159598076|0.5708570853926069|3.300709216980623|-0.9725262753585716|1|0|False|1|1
58676|7,8-dichloro-10-[2-(dimethylamino)ethyl]benzo[g]pteridine-2,4-dione|CN(C)CCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21|23|354.19700000000006|1.4530000000000003|83.88000000000001|6|1|0.2857142857142857|3|3|1|23|0|0.7201471710380857|0.4864168098124366|2.6492892235232848|-1.1165719799069045|1|0|False|1|1
58678|6,7-dichloro-10-[3-[ethyl(2-hydroxyethyl)amino]propyl]benzo[g]pteridine-2,4-dione|CCN(CCO)CCCn1c2nc(=O)[nH]c(=O)c-2nc2c(Cl)c(Cl)ccc21|27|412.2770000000001|1.5956999999999997|104.11|7|2|0.4117647058823529|7|3|1|27|0|0.571648282664644|0.4839531988143223|2.8471690387610984|-1.2215030194692518|1|0|False|1|1
58680|6,7-dichloro-10-[3-[2-hydroxyethyl(methyl)amino]propyl]benzo[g]pteridine-2,4-dione|CN(CCO)CCCn1c2nc(=O)[nH]c(=O)c-2nc2c(Cl)c(Cl)ccc21|26|398.25000000000017|1.2055999999999996|104.11|7|2|0.375|6|3|1|26|0|0.6052377479305519|0.476796913753472|2.842177566386736|-1.116982674770954|1|0|False|1|1
58682|10-[2-(diethylamino)ethyl]-8-methoxy-1-methylbenzo[g]pteridin-10-ium-2,4-dione|CCN(CC)CC[n+]1c2cc(OC)ccc2nc2c(=O)[nH]c(=O)n(C)c21|26|358.42200000000014|0.4129000000000001|84.1|6|1|0.4444444444444444|6|3|3|26|0|0.5097553423067771|0.8077496265271126|3.0311217971559685|-0.8339268517524463|1|0|False|1|1
58685|10-[2-(dimethylamino)ethyl]benzo[g]pteridine-2,4-dione|CN(C)CCn1c2nc(=O)[nH]c(=O)c-2nc2ccccc21|21|285.307|0.1462000000000008|83.88000000000001|6|1|0.2857142857142857|3|3|1|21|0|0.692327419718711|0.4408569391644246|2.406372955503876|-1.1326133406118477|1|0|False|1|1
58689|[2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-trimethylazanium;bromide|C[N+](C)(C)C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1|28|374.5040000000001|4.809200000000004|26.3|2|0|0.24|7|3|3|28|2|0.438184267468111|0.4187229935928376|2.855374269428177|-0.0262079713054846|1|0|False|1|1
58690|[2-(2,2-diphenylacetyl)oxy-1-phenylethyl]-trimethylazanium|C[N+](C)(C)C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1|28|374.5040000000001|4.809200000000004|26.3|2|0|0.24|7|3|3|28|2|0.438184267468111|0.4187229935928376|2.855374269428177|-0.0262079713054846|1|0|False|1|1
58691|2-(2-anilino-2-oxoethyl)sulfanylethyl-diethylazanium;chloride|CC[NH+](CC)CCSCC(=O)Nc1ccccc1|18|267.418|1.2829999999999997|33.54|2|2|0.5|8|1|1|18|0|0.6958536209034517|0.2909060379795927|3.1141602223720053|-1.509574122206378|1|0|False|1|1
58692|2-[2-(diethylamino)ethylsulfanyl]-N-phenylacetamide|CCN(CC)CCSCC(=O)Nc1ccccc1|18|266.41|2.700100000000001|32.34|3|1|0.5|8|1|1|18|0|0.7342994330757731|0.3561634089400292|1.8711231182996075|-2.0724990010341555|1|0|False|1|1
58694|7,8-dichloro-10-(2-hydroxyethyl)-4a,5-dihydrobenzo[g]pteridine-2,4-dione|O=C1N=C2C(Nc3cc(Cl)c(Cl)cc3N2CCO)C(=O)N1|21|329.14300000000003|1.2344999999999997|94.03|5|3|0.25|2|3|1|21|2|0.7588200601663807|0.4239284425157795|3.6980713597865407|-0.4900075044742|1|0|False|1|1
58696|6-methoxy-2-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline|COc1ccc2c(c1)CCN(CCN1CCCCC1)C2|20|274.408|2.539200000000001|15.71|3|0|0.6470588235294118|4|3|1|20|0|0.8389578773921234|0.256942338593192|1.949054517686092|-0.9428577199387954|1|0|False|1|1
58698|7-methoxy-2-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline|COc1ccc2c(c1)CN(CCN1CCCCC1)CC2|20|274.408|2.539200000000001|15.71|3|0|0.6470588235294118|4|3|1|20|0|0.8389578773921234|0.256942338593192|1.9562639049090365|-0.882489119359245|1|0|False|1|1
58700|2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-dihydro-1,3-oxazole|c1ccc2c(c1)CCN(C1=NCCO1)C2|15|202.25699999999995|1.4309|24.83|3|0|0.4166666666666667|0|3|1|15|0|0.6354853592435455|0.2025451633321223|2.687360811111608|-0.5114680827565401|1|0|False|1|1
58702|2-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline|c1ccc2c(c1)CCN(CCN1CCCCC1)C2|18|244.3819999999999|2.5306000000000006|6.48|2|0|0.625|3|3|1|18|0|0.805971081132302|0.136765189647726|1.849151323427812|-1.082325188681678|1|0|False|1|1
58710|1-chloro-4-isothiocyanatonaphthalene|S=C=Nc1ccc(Cl)c2ccccc12|14|219.696|4.227500000000002|12.36|2|0|0.0|1|2|2|14|0|0.5166381202601215|0.2186320438722153|2.347321354922908|-1.1249104489594213|1|0|False|1|1
58712|1,3,5-triisothiocyanatobenzene|S=C=Nc1cc(N=C=S)cc(N=C=S)c1|15|249.345|3.889500000000001|37.08|6|0|0.0|3|1|1|15|0|0.6021144004379971|0.327155237265738|3.963408383598665|-0.3220978252232066|1|0|False|1|1
58713|N'-benzyl-5-methyl-N'-(5-methyl-1,2-oxazole-3-carbonyl)-1,2-oxazole-3-carbohydrazide|Cc1cc(C(=O)NN(Cc2ccccc2)C(=O)c2cc(C)on2)no1|25|340.3390000000001|2.26684|101.47|6|1|0.1764705882352941|4|3|3|25|0|0.7311239000734481|0.7765581143691102|2.5516785384518315|-1.319594955390592|1|0|False|1|1
58715|N'-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1,2-oxazole-5-carbohydrazide|Cc1cc(C(=O)NNCc2ccc(N(C)C)cc2)on1|20|274.324|1.48362|70.4|5|2|0.2857142857142857|5|2|2|20|0|0.8082345706146912|0.7417883478064567|2.3088204657211087|-1.89925511115304|1|0|True|1|1
58725|phenyl-[1-(2-phenylcyclopropanecarbonyl)piperidin-4-yl]azanium;chloride|O=C(C1CC1c1ccccc1)N1CCC([NH2+]c2ccccc2)CC1|24|321.4440000000001|2.6762000000000006|36.92|1|1|0.3809523809523809|4|4|2|24|4|0.8638283258264818|0.3763418653232706|3.707601345194492|-0.5587469844887916|1|0|False|1|1
58726|(4-anilinopiperidin-1-yl)-(2-phenylcyclopropyl)methanone|O=C(C1CC1c1ccccc1)N1CCC(Nc2ccccc2)CC1|24|320.4360000000001|3.893200000000003|32.34|2|1|0.3809523809523809|4|4|2|24|4|0.9266241835857426|0.4391434242989917|2.636911421034144|-1.0102278779751668|1|0|False|1|1
58727|(5-phenylmethoxy-1H-indol-3-yl)-piperidin-4-ylmethanone|O=C(c1c[nH]c2ccc(OCc3ccccc3)cc12)C1CCNCC1|25|334.4190000000001|3.9292000000000025|54.120000000000005|3|2|0.2857142857142857|5|4|3|25|0|0.6952392649480119|0.7093500676544666|2.185278263203669|-0.45962604314828|1|0|False|1|1
58728|[2-(2-hydroxy-2,2-diphenylacetyl)oxy-1-phenylethyl]-trimethylazanium;bromide|C[N+](C)(C)C(COC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1|29|390.503|3.9132000000000033|46.53|3|1|0.24|7|3|3|29|2|0.4914202223260961|0.7131955091845404|2.9666970731160056|-0.0136847125724679|1|0|False|1|1
58729|[2-(2-hydroxy-2,2-diphenylacetyl)oxy-1-phenylethyl]-trimethylazanium|C[N+](C)(C)C(COC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1|29|390.503|3.9132000000000033|46.53|3|1|0.24|7|3|3|29|2|0.4914202223260961|0.7131955091845404|2.9666970731160056|-0.0136847125724679|1|0|False|1|1
58730|[3-[3-[3-[diethyl(methyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CC(O)COc1cccc(OCC(O)C[N+](C)(CC)CC)c1|28|398.5880000000002|2.1388|58.92|4|2|0.7272727272727273|14|1|1|28|4|0.4715777447494909|0.4190698049405238|3.819471589659118|-0.0870525523824024|1|0|False|1|1
58731|[3-[3-[3-[diethyl(methyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-diethyl-methylazanium|CC[N+](C)(CC)CC(O)COc1cccc(OCC(O)C[N+](C)(CC)CC)c1|28|398.5880000000002|2.1388|58.92|4|2|0.7272727272727273|14|1|1|28|4|0.4715777447494909|0.4190698049405238|3.819471589659118|-0.0870525523824024|1|0|False|1|1
58732|1-(2-nitrobenzo[e][1]benzofuran-7-yl)ethanone|CC(=O)c1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1|19|255.229|3.6968000000000014|73.35|4|0|0.0714285714285714|2|3|3|19|0|0.3972984986829652|0.5613805373977722|2.327843428285039|-0.5203933504505421|1|0|False|1|1
58735|3-(5-nitro-1,3-thiazol-2-yl)-4H-imidazol-2-one|O=C1N=CCN1c1ncc([N+](=O)[O-])s1|14|212.19|1.0621|88.7|5|0|0.1666666666666666|2|2|1|14|0|0.5411657843999703|0.3440198984011471|3.5691764436803046|-1.4369620784916428|1|0|False|1|1
58736|[2,2-dimethyl-3-(3-methyl-2-phenylpentanoyl)oxypropyl]-trimethylazanium;bromide|CCC(C)C(C(=O)OCC(C)(C)C[N+](C)(C)C)c1ccccc1|23|320.497|4.091900000000003|26.3|2|0|0.65|8|1|1|23|4|0.5324903037734267|0.2477430826285855|3.397976012169533|0.1896006495448652|1|0|False|1|1
58737|[2,2-dimethyl-3-(3-methyl-2-phenylpentanoyl)oxypropyl]-trimethylazanium|CCC(C)C(C(=O)OCC(C)(C)C[N+](C)(C)C)c1ccccc1|23|320.497|4.091900000000003|26.3|2|0|0.65|8|1|1|23|4|0.5324903037734267|0.2477430826285855|3.397976012169533|0.1896006495448652|1|0|False|1|1
58738|triethyl-[2-[4-(2-phenylethenyl)benzoyl]oxyethyl]azanium;iodide|CC[N+](CC)(CC)CCOC(=O)c1ccc(C=Cc2ccccc2)cc1|26|352.49800000000005|4.890300000000005|26.3|2|0|0.3478260869565217|9|2|2|26|0|0.3647812730603704|0.321128184035477|2.3691978886320584|-0.0180111988410269|1|0|False|1|1
58739|triethyl-[2-[4-(2-phenylethenyl)benzoyl]oxyethyl]azanium|CC[N+](CC)(CC)CCOC(=O)c1ccc(C=Cc2ccccc2)cc1|26|352.49800000000005|4.890300000000005|26.3|2|0|0.3478260869565217|9|2|2|26|0|0.3647812730603704|0.321128184035477|2.3691978886320584|-0.0180111988410269|1|0|False|1|1
58740|2-(diphenylcarbamoyloxy)ethyl-triethylazanium;iodide|CC[N+](CC)(CC)CCOC(=O)N(c1ccccc1)c1ccccc1|25|341.475|4.837800000000005|29.54|2|0|0.3809523809523809|8|2|2|25|0|0.6431854545869016|0.3673184100681403|2.496574746469168|-0.4372272731857041|1|0|False|1|1
58741|2-(diphenylcarbamoyloxy)ethyl-triethylazanium|CC[N+](CC)(CC)CCOC(=O)N(c1ccccc1)c1ccccc1|25|341.475|4.837800000000005|29.54|2|0|0.3809523809523809|8|2|2|25|0|0.6431854545869016|0.3673184100681403|2.496574746469168|-0.4372272731857041|1|0|False|1|1
58742|[2-(dimethylcarbamoyloxy)-4-(2,2-dimethylpropyl)phenyl]-trimethylazanium;iodide|CN(C)C(=O)Oc1cc(CC(C)(C)C)ccc1[N+](C)(C)C|21|293.43100000000004|3.532300000000003|29.540000000000003|2|0|0.5882352941176471|3|1|1|21|0|0.7978954381063843|0.234918827995712|2.850676953765502|-0.0970685443030238|1|0|False|1|1
58743|[2-(dimethylcarbamoyloxy)-4-(2,2-dimethylpropyl)phenyl]-trimethylazanium|CN(C)C(=O)Oc1cc(CC(C)(C)C)ccc1[N+](C)(C)C|21|293.43100000000004|3.532300000000003|29.540000000000003|2|0|0.5882352941176471|3|1|1|21|0|0.7978954381063843|0.234918827995712|2.850676953765502|-0.0970685443030238|1|0|False|1|1
58744|[4-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;iodide|CN(C)C(=O)Oc1ccc([N+](C)(C)C)cc1|16|223.296|1.9437|29.540000000000003|2|0|0.4166666666666667|2|1|1|16|0|0.7170811018086075|0.1986149468781879|2.536230892930749|-0.3338306022382999|1|0|False|1|1
58745|[4-(dimethylcarbamoyloxy)phenyl]-trimethylazanium|CN(C)C(=O)Oc1ccc([N+](C)(C)C)cc1|16|223.296|1.9437|29.540000000000003|2|0|0.4166666666666667|2|1|1|16|0|0.7170811018086075|0.1986149468781879|2.536230892930749|-0.3338306022382999|1|0|False|1|1
58746|triethyl-[3-(4-methyl-3-phenylpentanoyl)oxypropyl]azanium;bromide|CC[N+](CC)(CC)CCCOC(=O)CC(c1ccccc1)C(C)C|24|334.524|4.6261000000000045|26.3|2|0|0.6666666666666666|11|1|1|24|2|0.3350461970409911|0.1934492483094997|3.0693701406436418|-0.1008522719442125|1|0|False|1|1
58747|triethyl-[3-(4-methyl-3-phenylpentanoyl)oxypropyl]azanium|CC[N+](CC)(CC)CCCOC(=O)CC(c1ccccc1)C(C)C|24|334.524|4.6261000000000045|26.3|2|0|0.6666666666666666|11|1|1|24|2|0.3350461970409911|0.1934492483094997|3.0693701406436418|-0.1008522719442125|1|0|False|1|1
58752|[4-[[diethyl(2-hydroxyethyl)azaniumyl]methyl]phenyl]methyl-diethyl-(2-hydroxyethyl)azanium;dibromide|CC[N+](CC)(CCO)Cc1ccc(C[N+](CC)(CC)CCO)cc1|24|338.53600000000006|2.3844000000000003|40.46|2|2|0.7|12|1|1|24|0|0.5746178068022901|0.2565382281156984|3.086693459081113|0.1552301938580041|1|0|False|1|1
58753|[4-[[diethyl(2-hydroxyethyl)azaniumyl]methyl]phenyl]methyl-diethyl-(2-hydroxyethyl)azanium|CC[N+](CC)(CCO)Cc1ccc(C[N+](CC)(CC)CCO)cc1|24|338.53600000000006|2.3844000000000003|40.46|2|2|0.7|12|1|1|24|0|0.5746178068022901|0.2565382281156984|3.086693459081113|0.1552301938580041|1|0|False|1|1
58754|ethyl-[[4-[[ethyl-(2-hydroxyethyl)-propylazaniumyl]methyl]phenyl]methyl]-(2-hydroxyethyl)-propylazanium;dibromide|CCC[N+](CC)(CCO)Cc1ccc(C[N+](CC)(CCC)CCO)cc1|26|366.59000000000015|3.164600000000002|40.46|2|2|0.7272727272727273|14|1|1|26|4|0.4966301583565356|0.2649905555947957|3.898394579200152|0.1774853548012731|1|0|False|1|1
58755|ethyl-[[4-[[ethyl-(2-hydroxyethyl)-propylazaniumyl]methyl]phenyl]methyl]-(2-hydroxyethyl)-propylazanium|CCC[N+](CC)(CCO)Cc1ccc(C[N+](CC)(CCC)CCO)cc1|26|366.59000000000015|3.164600000000002|40.46|2|2|0.7272727272727273|14|1|1|26|4|0.4966301583565356|0.2649905555947957|3.898394579200152|0.1774853548012731|1|0|False|1|1
58756|2-hydroxyethyl-[[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium;dibromide|C[N+](C)(CCO)Cc1ccc(C[N+](C)(C)CCO)cc1|20|282.42799999999994|0.8240000000000003|40.46|2|2|0.625|8|1|1|20|0|0.6933148453793585|0.3070671475063232|2.957864513340155|0.285463309753005|1|0|False|1|1
58757|2-hydroxyethyl-[[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium|C[N+](C)(CCO)Cc1ccc(C[N+](C)(C)CCO)cc1|20|282.42799999999994|0.8240000000000003|40.46|2|2|0.625|8|1|1|20|0|0.6933148453793585|0.3070671475063232|2.957864513340155|0.285463309753005|1|0|False|1|1
58764|triethyl(2-trityloxyethyl)azanium;bromide|CC[N+](CC)(CC)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1|29|388.5750000000001|5.871600000000006|9.23|1|0|0.3333333333333333|10|3|3|29|0|0.3116016638536649|0.2126752882095161|2.395523550852268|-0.1146536066859965|0|0|False|1|1
58765|triethyl(2-trityloxyethyl)azanium|CC[N+](CC)(CC)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1|29|388.5750000000001|5.871600000000006|9.23|1|0|0.3333333333333333|10|3|3|29|0|0.3116016638536649|0.2126752882095161|2.395523550852268|-0.1146536066859965|0|0|False|1|1
58766|trimethyl-[2-oxo-2-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]azanium;chloride|COc1cc(C=NNC(=O)C[N+](C)(C)C)cc(OC)c1OC|22|310.3740000000001|0.8687|69.15|5|1|0.4666666666666667|7|1|1|22|0|0.4608114841792308|0.5345634958016249|2.4273413493640703|-0.6400690752116137|1|0|False|1|1
58767|trimethyl-[2-oxo-2-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]azanium|COc1cc(C=NNC(=O)C[N+](C)(C)C)cc(OC)c1OC|22|310.3740000000001|0.8687|69.15|5|1|0.4666666666666667|7|1|1|22|0|0.4608114841792308|0.5345634958016249|2.4273413493640703|-0.6400690752116137|1|0|False|1|1
58768|trimethyl-[[5-(trimethylazaniumyl)-1H-indol-3-yl]methyl]azanium;dichloride|C[N+](C)(C)Cc1c[nH]c2ccc([N+](C)(C)C)cc12|18|247.386|2.5708|15.79|0|1|0.4666666666666667|3|2|2|18|0|0.8024593095162201|0.244690366419394|3.181941387530376|0.2607502867785833|1|0|False|1|1
58831|[4-[5-(4-carboxyphenoxy)pentoxy]phenyl]azanium;chloride|[NH3+]c1ccc(OCCCCCOc2ccc(C(=O)O)cc2)cc1|23|316.377|2.8863000000000003|83.4|3|2|0.2777777777777778|9|2|2|23|0|0.696789362414376|0.5687520124306453|2.3496684443025053|-0.1978196596131609|1|0|True|1|1
58832|4-[5-(4-aminophenoxy)pentoxy]benzoic acid|Nc1ccc(OCCCCCOc2ccc(C(=O)O)cc2)cc1|23|315.369|3.595100000000002|81.78|4|2|0.2777777777777778|9|2|2|23|0|0.54562530403136|0.6634824112830419|1.7208579547920166|-0.2068974638042347|1|0|True|1|1
58834|3-(2,6-dimethylpyridin-4-yl)-N,N-dimethyl-3-phenylpropan-1-amine|Cc1cc(C(CCN(C)C)c2ccccc2)cc(C)n1|20|268.404|3.782040000000003|16.130000000000003|2|0|0.3888888888888889|5|2|2|20|2|0.8200732409907657|0.3057020315912079|2.6093927674096964|-0.725932325678945|1|0|False|1|1
58843|3-[1-(4-methylphenyl)propoxy]-3-oxopropanoic acid|CCC(OC(=O)CC(=O)O)c1ccc(C)cc1|17|236.267|2.4640200000000005|63.60000000000001|3|1|0.3846153846153846|5|1|1|17|2|0.6297172454344067|0.4150486085916764|2.547006776505734|0.2715197345511235|1|0|False|1|1
58844|2-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]methylidene]propanedinitrile|N#CC(C#N)=Cc1ccc(SCc2ccc(Cl)cc2)cc1|21|310.809|5.062860000000003|47.58|3|0|0.0588235294117647|4|2|2|21|0|0.5852882053112931|0.4933703134985107|2.265373620432168|-1.490329383689005|0|0|True|1|1
58845|2-[3-(2,6-dichlorophenyl)prop-2-enylidene]propanedinitrile|N#CC(C#N)=CC=Cc1c(Cl)cccc1Cl|16|249.1|3.9801600000000015|47.58|2|0|0.0|2|1|1|16|0|0.5874018241198325|0.2339382933977076|2.791385538285395|-0.6460226087634439|1|0|False|1|1
58850|2-[(2-hydroxynaphthalen-1-yl)methylidene]propanedinitrile|N#CC(C#N)=Cc1c(O)ccc2ccccc12|17|220.231|2.9759600000000006|67.81|3|1|0.0|1|2|2|17|0|0.7509427093239787|0.4660599867148555|2.432639658763632|-0.4248081620686705|1|0|True|1|1
58851|2-[[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]pyridin-2-yl]methylidene]propanedinitrile|N#CC(C#N)=Cc1cccc(CC(O)(C(F)(F)F)C(F)(F)F)n1|23|335.2069999999999|2.9103600000000003|80.7|4|1|0.3076923076923077|3|1|1|23|0|0.6802095771830473|0.5045782453628144|3.262810542204603|-0.7709719838769609|1|0|False|1|1
58852|2-[3-(1H-indol-3-yl)propylidene]propanedinitrile|N#CC(C#N)=CCCc1c[nH]c2ccccc12|17|221.26300000000003|3.074060000000001|63.37|2|1|0.1428571428571428|3|2|2|17|0|0.8092988249026221|0.4380302857209205|2.658201275718108|-0.01212388061019|1|0|False|1|1
58853|2-[(4-methoxy-2-methylphenyl)hydrazinylidene]propanedinitrile|COc1ccc(NN=C(C#N)C#N)c(C)c1|16|214.228|1.81868|81.19999999999999|5|1|0.1818181818181818|3|1|1|16|0|0.6142156676999873|0.453831126467375|2.562946027795885|-1.0505195356516186|1|0|True|1|1
58856|2-[(5-nitronaphthalen-1-yl)methylidene]propanedinitrile|N#CC(C#N)=Cc1cccc2c([N+](=O)[O-])cccc12|19|249.229|3.178560000000002|90.72|4|0|0.0|2|2|2|19|0|0.4639257437331737|0.5010248955832276|2.491348217835112|-1.298773860187253|1|0|True|1|1
58857|2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]propanedinitrile|COc1cc(C=C(C#N)C#N)cc([N+](=O)[O-])c1O|18|245.194|1.73956|120.18|6|1|0.0909090909090909|3|1|1|18|0|0.4914668991756087|0.4080763925011729|2.6498019644534523|-0.8726928465129168|1|0|True|1|1
58858|2-[[4,5-dihydro-1,3-oxazol-2-yl(5,6,7,8-tetrahydronaphthalen-1-yl)amino]methyl]propanedinitrile|N#CC(C#N)CN(C1=NCCO1)c1cccc2c1CCCC2|22|294.3580000000001|2.421360000000001|72.41|5|0|0.4705882352941176|3|3|1|22|0|0.8578874998566657|0.418127296473929|3.520354607186757|-0.6831522974050547|1|0|False|1|1
58860|2-[(3,4,5-trimethoxyphenyl)hydrazinylidene]propanedinitrile|COc1cc(NN=C(C#N)C#N)cc(OC)c1OC|19|260.253|1.5274599999999998|99.66|7|1|0.25|5|1|1|19|0|0.6361355544490253|0.4151830450966424|2.612711665418008|-0.4119444207878737|1|0|True|1|1
58863|diethyl-[2-(2-hydroxy-2,3-diphenylpropanoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CCOC(=O)C(O)(Cc1ccccc1)c1ccccc1|25|342.45900000000006|1.584800000000001|50.97|3|2|0.3809523809523809|9|2|2|25|2|0.6805809137333921|0.5419116838353206|3.5830479148966514|0.096786840001536|1|0|False|1|1
58865|2-(2-hydroxy-2,3-diphenylpropanoyl)oxyethyl-dimethylazanium;chloride|C[NH+](C)CCOC(=O)C(O)(Cc1ccccc1)c1ccccc1|23|314.40500000000003|0.8046000000000018|50.97|3|2|0.3157894736842105|7|2|2|23|2|0.7436207369596233|0.6030629746231444|3.431314323183134|0.1964727646088|1|0|False|1|1
58888|1-[(2,4-dimethylpiperidin-1-yl)methyl]naphthalen-2-ol|CC1CCN(Cc2c(O)ccc3ccccc23)C(C)C1|20|269.38800000000003|4.165800000000004|23.47|2|1|0.4444444444444444|2|3|2|20|4|0.8843289908200876|0.3392737265774829|2.8596836865417394|-0.2911519089366299|1|0|True|1|1
58889|1-[(4-ethylpiperidin-1-yl)methyl]naphthalen-2-ol|CCC1CCN(Cc2c(O)ccc3ccccc23)CC1|20|269.38800000000003|4.167400000000003|23.47|2|1|0.4444444444444444|3|3|2|20|0|0.9037535837973324|0.3664424491923231|1.9447449731102715|-0.5168570218327598|1|0|True|1|1
58890|[4-[5-(4-methylphenoxy)pentoxy]phenyl]azanium;chloride|Cc1ccc(OCCCCCOc2ccc([NH3+])cc2)cc1|21|286.395|3.496520000000001|46.1|2|1|0.3333333333333333|8|2|2|21|0|0.7549474382464599|0.4617071622922528|2.315761401012246|-0.3997809884892666|1|0|True|1|1
58891|4-[5-(4-methylphenoxy)pentoxy]aniline|Cc1ccc(OCCCCCOc2ccc(N)cc2)cc1|21|285.387|4.205320000000003|44.48|3|1|0.3333333333333333|8|2|2|21|0|0.583559846252729|0.5613119500943392|1.635409068099257|-0.4097233454604429|1|0|True|1|1
58892|5-(4-amino-2-methoxyphenoxy)-1-phenylpentan-1-ol|COc1cc(N)ccc1OCCCCC(O)c1ccccc1|22|301.386|3.560100000000003|64.71000000000001|4|2|0.3333333333333333|8|2|2|22|2|0.577783263501003|0.7277223170333045|2.289347307226995|-0.0211913001649091|1|0|False|1|1
58893|2-(diethylamino)-N,N-diphenylacetamide|CCN(CC)CC(=O)N(c1ccccc1)c1ccccc1|21|282.387|3.693100000000003|23.550000000000004|2|0|0.2777777777777778|6|2|2|21|0|0.8063886802159527|0.3393516343882959|1.9628490050475536|-1.123565406013324|1|0|False|1|1
58895|N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylpiperidin-1-ium-4-yl]methyl]cyclopropanecarboxamide;chloride|O=C(NCC1(c2ccccc2)CC[NH+](CC2COc3ccccc3O2)CC1)C1CC1|30|407.5340000000002|1.9693|52.0|3|2|0.48|6|5|2|30|2|0.7699449886790194|0.6737915869539225|3.7418755302309767|-0.4813242809982432|1|0|False|1|1
58896|N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylpiperidin-4-yl]methyl]cyclopropanecarboxamide|O=C(NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1)C1CC1|30|406.5260000000002|3.386400000000002|50.80000000000001|4|1|0.48|6|5|2|30|2|0.7990800525316994|0.7787644373963765|2.8731395162449616|-0.8199075170042099|1|0|False|1|1
58898|2-(2-butoxyethylamino)benzamide|CCCCOCCNc1ccccc1C(N)=O|17|236.315|2.0141|64.35|3|2|0.4615384615384615|8|1|1|17|0|0.6785738711223348|0.407329567838697|1.84004446645594|-1.3115680359993114|1|0|False|1|1
58899|2-(2-butoxyethylamino)-5-chlorobenzamide|CCCCOCCNc1ccc(Cl)cc1C(N)=O|18|270.76|2.6674999999999995|64.35|3|2|0.4615384615384615|8|1|1|18|0|0.7140152144900954|0.4260582953053621|1.981618195222684|-1.603569314789517|1|0|False|1|1
58900|5-chloro-2-(2-hydroxyethylamino)benzamide|NC(=O)c1cc(Cl)ccc1NCCO|14|214.652|0.8431|75.35000000000001|3|3|0.2222222222222222|4|1|1|14|0|0.6955185362890783|0.357799118462598|1.9188728933844457|-1.438625920113607|1|0|False|1|1
58901|2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-chlorophenyl)acetonitrile|N#CC(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl|25|373.19900000000007|2.8830800000000014|91.54|5|1|0.0588235294117647|3|3|3|25|2|0.7643236694184318|0.8305126334526808|2.989891889513583|-1.4984131682754804|1|0|False|1|1
58902|2-(4-chlorophenyl)-2-[2,6-dichloro-3-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile|N#CC(c1ccc(Cl)cc1)c1c(Cl)ccc(-n2ncc(=O)[nH]c2=O)c1Cl|26|407.6440000000001|3.536480000000002|91.54|5|1|0.0588235294117647|3|3|3|26|2|0.7186547199139043|0.8552393848752794|3.248669098844559|-1.202500107604516|1|0|False|1|1
58908|3-[4-chloro-2-(4-chlorophenyl)sulfanylanilino]propyl-dimethylazanium;chloride|C[NH+](C)CCCNc1ccc(Cl)cc1Sc1ccc(Cl)cc1|22|356.3420000000001|4.091100000000003|16.47|2|2|0.2941176470588235|7|2|2|22|0|0.7273478002888194|0.4086003874065898|3.041634027161943|-1.1938990388635862|1|0|False|1|1
58909|N-[4-chloro-2-(4-chlorophenyl)sulfanylphenyl]-N',N'-dimethylpropane-1,3-diamine|CN(C)CCCNc1ccc(Cl)cc1Sc1ccc(Cl)cc1|22|355.33400000000006|5.508200000000004|15.27|3|1|0.2941176470588235|7|2|2|22|0|0.6596409854018899|0.4859180375359955|2.12863874180214|-1.605504660020632|0|0|False|1|1
58910|N-(2,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine|COc1ccc(OC)c(NC2=NCCO2)c1|16|222.244|1.5019|52.08|5|1|0.3636363636363636|3|2|1|16|0|0.8416660199084756|0.431455510739076|2.389374227856692|-0.5640569470419751|1|0|False|1|1
58912|N-(2-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-amine|CSc1ccccc1NC1=NCCO1|14|208.286|2.2066|33.620000000000005|4|1|0.3|2|2|1|14|0|0.7564437813698238|0.343944195692846|2.69168583897544|-1.03034469288935|1|0|False|1|1
58913|[3,5-dibromo-4-[2-(diethylamino)ethoxy]phenyl]-[2-(2,4,6-trimethylphenyl)-1-benzofuran-3-yl]methanone|CCN(CC)CCOc1c(Br)cc(C(=O)c2c(-c3c(C)cc(C)cc3C)oc3ccccc23)cc1Br|36|613.3900000000003|8.501660000000003|42.68|4|0|0.3|9|4|4|36|0|0.1777246896855079|0.4861529028077687|2.746630032540226|-0.2736202135336639|0|1|False|1|1
58914|[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(2,4,6-trimethylphenyl)-1-benzofuran-3-yl]methanone|CCN(CC)CCOc1c(I)cc(C(=O)c2c(-c3c(C)cc(C)cc3C)oc3ccccc23)cc1I|36|707.3900000000003|8.185860000000005|42.68|4|0|0.3|9|4|4|36|0|0.1301323501175962|0.4382050865432498|2.860696032540225|-0.3848472720738026|0|1|False|1|1
58915|[4-[2-(diethylamino)ethoxy]phenyl]-[2-(2,4,6-trimethylphenyl)-1-benzofuran-3-yl]methanone|CCN(CC)CCOc1ccc(C(=O)c2c(-c3c(C)cc(C)cc3C)oc3ccccc23)cc1|34|455.5980000000002|6.976660000000007|42.68|4|0|0.3|9|4|4|34|0|0.2554687386025965|0.5299225488774608|2.4498219578076323|-0.4764067008838203|0|1|False|1|1
58917|1-(3-benzyl-1H-indol-2-yl)-2-hydroxyethanone|O=C(CO)c1[nH]c2ccccc2c1Cc1ccccc1|20|265.312|2.933700000000001|53.09|2|2|0.1176470588235294|4|3|3|20|0|0.7125495501702114|0.5200404868523091|2.087575211837061|0.04890552334865|1|0|True|1|1
58919|1-(3-benzyl-1H-indol-2-yl)-2-methoxyethanone|COCC(=O)c1[nH]c2ccccc2c1Cc1ccccc1|21|279.339|3.5878000000000023|42.09|2|1|0.1666666666666666|5|3|3|21|0|0.7251768170300676|0.5058464736765441|2.0354471513275048|-0.2969467403407047|1|0|True|1|1
58920|1-(3H-perimidin-3-ium-6-yl)ethanone;chloride|CC(=O)c1ccc2c3c(cccc13)N=C[NH2+]2|16|211.244|1.9107000000000005|46.04|2|1|0.0769230769230769|1|3|2|16|0|0.5680818700924393|0.3439710802078486|3.664737438559033|-0.0960569672772|1|0|True|1|1
58921|1-perimidin-6-ylideneethanol|CC(O)=c1ccc2ncnc3cccc1c32|16|210.236|2.188|46.010000000000005|3|1|0.0769230769230769|0|3|3|16|0|0.6182736571822105|0.4456706687199112|2.7136060004319447|-0.2448223770217937|1|0|True|1|1
58922|1-(1H-perimidin-1-ium-4-yl)ethanone;chloride|CC(=O)c1ccc2cccc3c2c1N=C[NH2+]3|16|211.244|1.9107000000000005|46.04|2|1|0.0769230769230769|1|3|2|16|0|0.5680818700924393|0.3439710802078486|3.719893291401844|-0.0917682213131875|1|0|True|1|1
58923|1-perimidin-4-ylideneethanol|CC(O)=c1ccc2cccc3ncnc1c23|16|210.236|2.188|46.010000000000005|3|1|0.0769230769230769|0|3|3|16|0|0.6182736571822105|0.4456706687199112|2.7257304151476625|-0.3343687885933374|1|0|True|1|1
58924|(2-methylpiperidin-1-yl)-naphthalen-2-ylmethanone|CC1CCCCN1C(=O)c1ccc2ccccc2c1|19|253.34500000000003|3.854400000000004|20.31|1|0|0.3529411764705882|1|3|2|19|2|0.7555091368481996|0.210366862953718|2.151236489968353|-1.0955085893900949|1|0|False|1|1
58928|3-(diethylaminomethyl)-1H-indole-5-carbonitrile|CCN(CC)Cc1c[nH]c2ccc(C#N)cc12|17|227.311|2.881380000000001|42.82|2|1|0.3571428571428571|4|2|2|17|0|0.8723196441728329|0.4246165533320207|2.2605925433790173|-1.4711261226696766|1|0|False|1|1
58929|3-[(dipropylamino)methyl]-1H-indole-5-carbonitrile|CCCN(CCC)Cc1c[nH]c2ccc(C#N)cc12|19|255.365|3.6615800000000025|42.82|2|1|0.4375|6|2|2|19|0|0.8555773136959816|0.4542629133672747|2.3253207383963126|-1.449075080253342|1|0|False|1|1
58930|3-[2-(azepan-1-yl)ethyl]-1H-indole-5-carbonitrile|N#Cc1ccc2[nH]cc(CCN3CCCCCC3)c2c1|20|267.37599999999986|3.4580800000000025|42.82|2|1|0.4705882352941176|3|3|2|20|0|0.9250986360511348|0.4220506317156319|2.126637307777356|-1.2069449789011408|1|0|False|1|1
58931|3-(azepan-1-ylmethyl)-1H-indole-5-carbonitrile|N#Cc1ccc2[nH]cc(CN3CCCCCC3)c2c1|19|253.3489999999999|3.415580000000002|42.82|2|1|0.4375|2|3|2|19|0|0.8907945795716524|0.3847811903701274|2.0887610314366043|-1.369784454844148|1|0|False|1|1
58932|3-(azocan-1-ylmethyl)-1H-indole-5-carbonitrile|N#Cc1ccc2[nH]cc(CN3CCCCCCC3)c2c1|20|267.37599999999986|3.8056800000000015|42.82|2|1|0.4705882352941176|2|3|2|20|0|0.898818739061312|0.3913038389419641|2.0913718579729235|-1.3012952321019406|1|0|False|1|1
58933|3-[(4-methylpiperazin-1-yl)methyl]-1H-indole-5-carbonitrile|CN1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1|19|254.337|1.7869799999999998|46.06|3|1|0.4|2|3|2|19|0|0.8883929480120728|0.4727160482947909|2.165491740727316|-1.505720391754448|1|0|False|1|1
58934|3-(morpholin-4-ylmethyl)-1H-indole-5-carbonitrile|N#Cc1ccc2[nH]cc(CN3CCOCC3)c2c1|18|241.29399999999995|1.87178|52.05|3|1|0.3571428571428571|2|3|2|18|0|0.8729105068287278|0.4812241431869664|2.174918183611654|-1.7056660998729838|1|0|False|1|1
58935|3-(azonan-1-ylmethyl)-1H-indole-5-carbonitrile|N#Cc1ccc2[nH]cc(CN3CCCCCCCC3)c2c1|21|281.4029999999999|4.195780000000004|42.82|2|1|0.5|2|3|2|21|0|0.8962859786653699|0.397694638184958|2.5135789494160434|-1.2393287924780387|1|0|False|1|1
58936|3-(2-piperidin-1-ylethyl)-1H-indole-5-carbonitrile;hydrochloride|N#Cc1ccc2[nH]cc(CCN3CCCCC3)c2c1|19|253.3489999999999|3.0679800000000013|42.82|2|1|0.4375|3|3|2|19|0|0.9131326196002169|0.4147168591418906|2.1259157017662744|-1.270468398843306|1|0|False|1|1
58937|3-(2-piperidin-1-ylethyl)-1H-indole-5-carbonitrile|N#Cc1ccc2[nH]cc(CCN3CCCCC3)c2c1|19|253.3489999999999|3.0679800000000013|42.82|2|1|0.4375|3|3|2|19|0|0.9131326196002169|0.4147168591418906|2.1259157017662744|-1.270468398843306|1|0|False|1|1
58938|N-(5,5-dimethyl-2-oxooxolan-3-yl)-1H-indole-3-carboxamide|CC1(C)CC(NC(=O)c2c[nH]c3ccccc23)C(=O)O1|20|272.30400000000003|1.9918|71.19|3|2|0.3333333333333333|2|3|2|20|2|0.8212436210020858|0.5320313456295584|2.8293265586184884|-0.1045638518067899|1|0|False|1|1
58939|1-(5-chloro-1H-indol-3-yl)-3-methylbutan-2-amine|CC(C)C(N)Cc1c[nH]c2ccc(Cl)cc12|16|236.746|3.347100000000001|41.81|1|2|0.3846153846153846|3|2|2|16|2|0.8433808355409498|0.3426474346652329|2.632174273540418|-0.3358251228479812|1|0|False|1|1
58940|3-[[1-(cyclopropylmethyl)piperidin-2-yl]methyl]-1H-indole|c1ccc2c(CC3CCCCN3CC3CC3)c[nH]c2c1|20|268.40399999999994|3.9749000000000025|19.03|1|1|0.5555555555555556|4|4|2|20|2|0.8885101921066312|0.3075521630588343|2.5876407698310064|-0.5372599272329514|1|0|False|1|1
58941|2-[3-[(4-ethoxyphenyl)methyl]-5-nitroindol-1-yl]-N,N-dimethylethanamine|CCOc1ccc(Cc2cn(CCN(C)C)c3ccc([N+](=O)[O-])cc23)cc1|27|367.44900000000007|4.100600000000004|60.53999999999999|5|0|0.3333333333333333|8|3|3|27|0|0.4441655174212198|0.7258286866598067|2.2522231278299234|-1.452613600902667|1|0|False|1|1
58946|1-(5-methoxy-1H-indol-3-yl)-N,N-dimethylpropan-2-amine|COc1ccc2[nH]cc(CC(C)N(C)C)c2c1|17|232.327|2.669100000000001|28.26|2|1|0.4285714285714285|4|2|2|17|2|0.8774929808692795|0.3840896298520995|2.551906150304923|-0.3891849147733823|1|0|False|1|1
58948|2-(1,3-dithiolan-2-yl)-1H-indole|c1ccc2[nH]c(C3SCCS3)cc2c1|14|221.35|3.6465000000000014|15.79|2|1|0.2727272727272727|1|3|2|14|0|0.7907719435633601|0.2752875244904459|2.761806959318511|-0.8795226901273427|1|0|False|1|1
58949|1,1,1,3,3,3-hexafluoro-2-(1H-indol-2-ylmethyl)propan-2-ol|OC(Cc1cc2ccccc2[nH]1)(C(F)(F)F)C(F)(F)F|20|297.1979999999999|3.5661000000000014|36.02|1|2|0.3333333333333333|2|2|2|20|0|0.8168534817489849|0.326441281535845|2.6641500479313507|-0.3554207927016899|1|0|False|1|1
58951|3-[(1-ethylpiperidin-2-yl)methyl]-1H-indole|CCN1CCCCC1Cc1c[nH]c2ccccc12|18|242.36600000000004|3.584800000000002|19.03|1|1|0.5|3|3|2|18|2|0.871240644394773|0.2832836750780065|2.488044766867734|-0.4365984174595295|1|0|False|1|1
58952|3-(azepan-1-ylmethyl)-5-nitro-1H-indole|O=[N+]([O-])c1ccc2[nH]cc(CN3CCCCCC3)c2c1|20|273.3359999999999|3.4521000000000024|62.17|3|1|0.4666666666666667|3|3|2|20|0|0.6878402670756634|0.5672116617349905|2.0565240182031097|-1.382610040515085|1|0|False|1|1
58953|3-(azocan-1-ylmethyl)-1H-indole|c1ccc2c(CN3CCCCCCC3)c[nH]c2c1|18|242.366|3.934000000000003|19.03|1|1|0.5|2|3|2|18|0|0.8449637119057463|0.2625955934686655|1.7680385029149903|-0.8595721368815185|1|0|False|1|1
58954|3-(azocan-1-ylmethyl)-5-methoxy-1H-indole|COc1ccc2[nH]cc(CN3CCCCCCC3)c2c1|20|272.3919999999999|3.942600000000003|28.26|2|1|0.5294117647058824|3|3|2|20|0|0.9162642162610608|0.3832773684509132|1.8957303977382445|-0.7936178824999801|1|0|False|1|1
58955|3-(azocan-1-ylmethyl)-5-nitro-1H-indole|O=[N+]([O-])c1ccc2[nH]cc(CN3CCCCCCC3)c2c1|21|287.36299999999994|3.8422000000000014|62.17|3|1|0.5|3|3|2|21|0|0.6887745890898406|0.5767867093440727|2.06326203152927|-1.3167714671572237|1|0|False|1|1
58956|3-(azocan-1-ylmethyl)-6-nitro-1H-indole|O=[N+]([O-])c1ccc2c(CN3CCCCCCC3)c[nH]c2c1|21|287.3629999999999|3.842200000000002|62.17|3|1|0.5|3|3|2|21|0|0.6887745890898406|0.5767867093440727|2.075169723836962|-1.243358718385725|1|0|False|1|1
58957|hexyl-[3-(5-methoxy-1H-indol-3-yl)propyl]azanium;chloride|CCCCCC[NH2+]CCCc1c[nH]c2ccc(OC)cc12|21|289.44300000000004|3.252800000000001|41.63|1|2|0.5555555555555556|10|2|2|21|0|0.6477324587891583|0.3023114331618744|3.037373002525486|0.0278170274224047|1|0|False|1|1
58958|N-[3-(5-methoxy-1H-indol-3-yl)propyl]hexan-1-amine|CCCCCCNCCCc1c[nH]c2ccc(OC)cc12|21|288.43500000000006|4.279000000000003|37.05|2|2|0.5555555555555556|10|2|2|21|0|0.6402868147062521|0.3525112729786567|2.01421940857845|-0.1131394828458142|1|0|False|1|1
58959|N-[3-(5-methylsulfanyl-1H-indol-3-yl)propyl]hexan-1-amine|CCCCCCNCCCc1c[nH]c2ccc(SC)cc12|21|304.50300000000004|4.992300000000004|27.82|2|2|0.5555555555555556|10|2|2|21|0|0.4777411269095399|0.3344785819842886|2.238583847418297|-0.4767630319040047|1|0|False|1|1
58962|2,2,2-trifluoro-1-(5-nitro-1H-indol-3-yl)ethanol|O=[N+]([O-])c1ccc2[nH]cc(C(O)C(F)(F)F)c2c1|18|260.17099999999994|2.6718|79.16|3|2|0.2|2|2|2|18|2|0.6431176493409934|0.5307906166881934|2.996274266142043|-0.9031825018727888|1|0|False|1|1
58963|1H-indol-3-yl(piperidin-4-yl)methanol|OC(c1c[nH]c2ccccc12)C1CCNCC1|17|230.31099999999995|2.2009|48.05|2|3|0.4285714285714285|2|3|2|17|2|0.7404249216020636|0.3508442310536817|2.7834028835291456|0.191945708882147|1|0|False|1|1
58964|5-methoxy-3-(piperidin-1-ium-2-ylmethyl)-1H-indole;chloride|COc1ccc2[nH]cc(CC3CCCC[NH2+]3)c2c1|18|245.34599999999992|1.8349|41.63|1|2|0.4666666666666667|3|3|2|18|2|0.8508985683527673|0.3399687849547451|3.743817771221869|0.0256781218790555|1|0|False|1|1
58965|5-methoxy-3-(piperidin-2-ylmethyl)-1H-indole|COc1ccc2[nH]cc(CC3CCCCN3)c2c1|18|244.338|2.8611000000000013|37.05|2|2|0.4666666666666667|3|3|2|18|2|0.8708036590044304|0.4001755752219965|2.6714801805106934|0.2781841680125168|1|0|False|1|1
58966|5-methoxy-3-(pyridin-2-ylmethyl)-1H-indole|COc1ccc2[nH]cc(Cc3ccccn3)c2c1|18|238.29|3.162300000000001|37.91|2|1|0.1333333333333333|3|3|3|18|0|0.7607117020011621|0.4349862107932483|1.981571013800332|-0.8321108144167499|1|0|False|1|1
58967|3-[(1-methylpiperidin-2-yl)methyl]-1H-indole|CN1CCCCC1Cc1c[nH]c2ccccc12|17|228.33900000000003|3.194700000000001|19.03|1|1|0.4666666666666667|2|3|2|17|2|0.8360305492258276|0.2578911729229294|2.478563191221454|-0.093943567210384|1|0|False|1|1
58968|2-morpholin-4-ium-4-yl-1-(5-nitro-1H-indol-3-yl)ethanone;chloride|O=C(C[NH+]1CCOCC1)c1c[nH]c2ccc([N+](=O)[O-])cc12|21|290.29900000000004|0.1739000000000006|89.67|4|2|0.3571428571428571|4|3|2|21|0|0.4771525960042116|0.68580116478398|3.670229774278323|-0.943578370451138|1|0|False|1|1
58969|2-morpholin-4-yl-1-(5-nitro-1H-indol-3-yl)ethanone|O=C(CN1CCOCC1)c1c[nH]c2ccc([N+](=O)[O-])cc12|21|289.29100000000005|1.5909999999999993|88.47|5|1|0.3571428571428571|4|3|2|21|0|0.5243223246602444|0.7242519802962173|2.230809005047554|-1.7911006661101865|1|0|False|1|1
58970|6-nitro-3-(piperidin-1-ylmethyl)-1H-indole|O=[N+]([O-])c1ccc2c(CN3CCCCC3)c[nH]c2c1|19|259.3089999999999|3.062000000000001|62.17|3|1|0.4285714285714285|3|3|2|19|0|0.6802980395130472|0.5573324963344959|2.06567607639165|-1.3742385834789597|1|0|False|1|1
58971|2,2,2-trifluoro-1-(5-nitro-1H-indol-3-yl)ethanone|O=C(c1c[nH]c2ccc([N+](=O)[O-])cc12)C(F)(F)F|18|258.1549999999999|2.8211000000000004|76.0|3|1|0.1|2|2|2|18|0|0.5108304295059355|0.5236963433541603|2.384258695222684|-1.143932791354772|1|0|False|1|1
58972|N-[2-(1H-indol-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine|c1ccc2c(CCNC3=NCCO3)c[nH]c2c1|17|229.283|1.6862|49.41|3|2|0.3076923076923077|3|3|2|17|0|0.8410273579541055|0.5117105199536426|2.5303344551437235|-0.3675819802772489|1|0|False|1|1
58973|3-[[1-(2-phenylethyl)piperidin-2-yl]methyl]-1H-indole|c1ccc(CCN2CCCCC2Cc2c[nH]c3ccccc23)cc1|24|318.46400000000006|4.807600000000004|19.03|1|1|0.3636363636363636|5|4|3|24|2|0.7152053147193038|0.3658978152457245|2.432501259524763|-0.4068084844901721|1|0|False|1|1
58974|N-[(4-chlorophenyl)methyl]nonanamide|CCCCCCCCC(=O)NCc1ccc(Cl)cc1|19|281.827|4.706800000000004|29.1|1|1|0.5625|9|1|1|19|0|0.6528384503875874|0.2153534074369356|1.5695002255757995|-0.8503038285125157|1|0|False|1|1
58976|N-[(3,4-dimethylphenyl)methyl]nonanamide|CCCCCCCCC(=O)NCc1ccc(C)c(C)c1|20|275.43600000000004|4.670240000000004|29.1|1|1|0.6111111111111112|9|1|1|20|0|0.651874384654377|0.2139687489754229|1.6819655206661626|-0.81764485488349|1|0|False|1|1
58977|N-(furan-2-ylmethyl)nonanamide|CCCCCCCCC(=O)NCc1ccco1|17|237.343|3.6464000000000025|42.24|2|1|0.6428571428571429|9|1|1|17|0|0.6660790746860121|0.269625440358807|1.795348528465361|-0.9778073083279|1|0|False|1|1
58978|N-[(3-methoxyphenyl)methyl]nonanamide|CCCCCCCCC(=O)NCc1cccc(OC)c1|20|277.408|4.062000000000003|38.33|2|1|0.5882352941176471|10|1|1|20|0|0.6548602472710715|0.2454872747349233|1.6179190342578345|-0.6897218755492899|1|0|False|1|1
58979|N-[(4-methoxyphenyl)methyl]nonanamide|CCCCCCCCC(=O)NCc1ccc(OC)cc1|20|277.408|4.062000000000003|38.33|2|1|0.5882352941176471|10|1|1|20|0|0.6548602472710715|0.2454872747349233|1.563416200249737|-0.54497968130859|1|0|False|1|1
58988|(6aS)-6-benzyl-1,2,11-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol|COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)CC3N(Cc1ccccc1)CC2|31|417.5050000000002|4.740500000000004|51.16|5|1|0.3076923076923077|5|5|3|31|2|0.6498557182971807|0.8902855019898371|3.0001877598285844|0.8852346569784969|1|1|False|1|1
58990|(6aS)-6-[2-(diethylamino)ethyl]-1,2,11-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol|CCN(CC)CCN1CCc2cc(OC)c(OC)c3c2C1Cc1ccc(O)c(OC)c1-3|31|426.5570000000002|3.882100000000003|54.400000000000006|6|1|0.52|8|4|2|31|2|0.6914054806365081|0.7501687419116961|3.2692651299594218|0.7445092114935935|1|0|False|1|1
58992|(6aS)-6-[3-(dimethylamino)propyl]-1,2,11-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol|COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)CC3N(CCCN(C)C)CC2|30|412.5300000000003|3.4920000000000018|54.400000000000006|6|1|0.5|7|4|2|30|2|0.7513951897992569|0.7687152835923473|3.2176979827784287|0.8561353982440464|1|0|False|1|1
58994|(6aS)-1,2,11-trimethoxy-6-(2-morpholin-4-ylethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol|COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)CC3N(CCN1CCOCC1)CC2|32|440.5400000000004|2.8725000000000005|63.63000000000001|7|1|0.52|6|5|2|32|2|0.7411046470574606|0.7125963798733325|3.246138391910613|0.6031343383141062|1|0|False|1|1
58996|(6aS)-1,2,11-trimethoxy-6-(2-piperidin-1-ylethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol|COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)CC3N(CCN1CCCCC1)CC2|32|438.5680000000005|4.026200000000003|54.400000000000006|6|1|0.5384615384615384|6|5|2|32|2|0.7351409590155215|0.7821938875763029|3.1968536093019173|0.7492619994289468|1|1|False|1|1
58999|1-[3-(1-aminopropan-2-yl)-1H-indol-5-yl]ethanone;hydrochloride|CC(=O)c1ccc2[nH]cc(C(C)CN)c2c1|16|216.284|2.4327|58.88|2|2|0.3076923076923077|3|2|2|16|2|0.7740164141850105|0.4333341492970137|2.736206091722236|-0.0944651735354499|1|0|False|1|1
59000|1-[3-(1-aminopropan-2-yl)-1H-indol-5-yl]ethanone|CC(=O)c1ccc2[nH]cc(C(C)CN)c2c1|16|216.284|2.4327|58.88|2|2|0.3076923076923077|3|2|2|16|2|0.7740164141850105|0.4333341492970137|2.736206091722236|-0.0944651735354499|1|0|False|1|1
59001|3-[(1-prop-2-enylpiperidin-2-yl)methyl]-1H-indole|C=CCN1CCCCC1Cc1c[nH]c2ccccc12|19|254.377|3.7509000000000015|19.03|1|1|0.4117647058823529|4|3|2|19|2|0.8232762830272623|0.3027051379219637|2.6817121792790406|-0.3604215431468279|1|0|False|1|1
59002|3-[(1-prop-2-enylpiperidin-3-yl)methyl]-1H-indole|C=CCN1CCCC(Cc2c[nH]c3ccccc23)C1|19|254.377|3.6084000000000014|19.03|1|1|0.4117647058823529|4|3|2|19|2|0.8258398008806644|0.3025426524539654|2.658208333125195|-0.5490742354707857|1|0|False|1|1
59004|2-(5-methylsulfanyl-1H-indol-3-yl)ethylazanium;chloride|CSc1ccc2[nH]cc(CC[NH3+])c2c1|14|207.32199999999995|1.6741999999999997|43.43|1|2|0.2727272727272727|3|2|2|14|0|0.7388009284234748|0.3294493485002009|3.0766294318459853|-0.7447020451964642|1|0|False|1|1
59005|2-(5-methylsulfanyl-1H-indol-3-yl)ethanamine|CSc1ccc2[nH]cc(CCN)c2c1|14|206.314|2.391|41.81|2|2|0.2727272727272727|3|2|2|14|0|0.7571122550093347|0.3949056573306019|2.271191739538292|-0.5316642363137856|1|0|False|1|1
59006|(3-benzyl-1H-indol-5-yl)methylazanium;chloride|[NH3+]Cc1ccc2[nH]cc(Cc3ccccc3)c2c1|18|237.326|2.5006000000000004|43.43|0|2|0.125|3|3|3|18|0|0.7027547373956812|0.3405246977304659|2.482198299721958|-0.1118603785518722|1|0|False|1|1
59007|(3-benzyl-1H-indol-5-yl)methanamine|NCc1ccc2[nH]cc(Cc3ccccc3)c2c1|18|236.318|3.2174000000000014|41.81|1|2|0.125|3|3|3|18|0|0.7200190243969368|0.3764116932979904|1.8669013476174587|-0.1152168984241777|1|0|False|1|1
59008|3-methyl-1-(1-methylindol-3-yl)butan-2-amine|CC(C)C(N)Cc1cn(C)c2ccccc12|16|216.328|2.7041000000000013|30.95|2|1|0.4285714285714285|3|2|2|16|2|0.839930718371879|0.3662958946295975|2.619848049764194|-0.2436794386389187|1|0|False|1|1
59009|[3-(2-phenylethyl)-1H-indol-5-yl]methanamine|NCc1ccc2[nH]cc(CCc3ccccc3)c2c1|19|250.345|3.411800000000002|41.81|1|2|0.1764705882352941|4|3|3|19|0|0.7317211907525227|0.4032435209267856|1.867155811656385|-0.0909002800310315|1|0|False|1|1
59010|2-(5-benzylsulfanyl-1H-indol-3-yl)propan-1-amine|CC(CN)c1c[nH]c2ccc(SCc3ccccc3)cc12|21|296.439|4.522400000000003|41.81|2|2|0.2222222222222222|5|3|3|21|2|0.6795625399882862|0.5221860802081323|2.681543412663004|-0.6990821102772907|1|0|False|1|1
59011|1-(5-benzylsulfanyl-1H-indol-3-yl)propan-2-ylazanium;chloride|CC([NH3+])Cc1c[nH]c2ccc(SCc3ccccc3)cc12|21|297.447|3.6331000000000016|43.43|1|2|0.2222222222222222|5|3|3|21|2|0.6938782320455847|0.4395811754342089|3.002340638388098|-0.7902005100991238|1|0|False|1|1
59012|1-(5-benzylsulfanyl-1H-indol-3-yl)propan-2-amine|CC(N)Cc1c[nH]c2ccc(SCc3ccccc3)cc12|21|296.439|4.3499000000000025|41.81|2|2|0.2222222222222222|5|3|3|21|2|0.6872895420934843|0.5220937539277568|2.5138301718055|-0.769770391348538|1|0|False|1|1
59014|3-(2-aminopropyl)-N,N-dimethyl-1H-indol-5-amine|CC(N)Cc1c[nH]c2ccc(N(C)C)cc12|16|217.316|2.1236|45.05|2|2|0.3846153846153846|3|2|2|16|2|0.8268749919593098|0.4056833615194583|2.636139308505454|-0.5794491234686436|1|0|False|1|1
59015|1-(5-ethoxy-1H-indol-3-yl)propan-2-amine|CCOc1ccc2[nH]cc(CC(C)N)c2c1|16|218.29999999999995|2.4563|51.04|2|2|0.3846153846153846|4|2|2|16|2|0.8278254883726046|0.4436963956360527|2.443076161652307|-0.4558187831806438|1|0|False|1|1
59016|2-(5-methylsulfanyl-1H-indol-3-yl)propan-1-amine|CSc1ccc2[nH]cc(C(C)CN)c2c1|15|220.34099999999995|2.952000000000001|41.81|2|2|0.3333333333333333|3|2|2|15|2|0.7808546277963044|0.4028165661165958|2.969901024888112|-0.5139200848682732|1|0|False|1|1
59017|3-(azepan-1-ium-1-ylmethyl)-6-nitro-1H-indole;chloride|O=[N+]([O-])c1ccc2c(C[NH+]3CCCCCC3)c[nH]c2c1|20|274.34399999999994|2.035|63.37|2|2|0.4666666666666667|3|3|2|20|0|0.6642545521277546|0.4643320454792092|3.5922200394232675|-0.6142878778125613|1|0|False|1|1
59018|3-(azepan-1-ylmethyl)-6-nitro-1H-indole|O=[N+]([O-])c1ccc2c(CN3CCCCCC3)c[nH]c2c1|20|273.336|3.4521000000000024|62.17|3|1|0.4666666666666667|3|3|2|20|0|0.6878402670756634|0.5672116617349905|2.0690476256301658|-1.3055266543050117|1|0|False|1|1
59019|(1-benzylindol-5-yl)methyl-dimethylazanium;chloride|C[NH+](C)Cc1ccc2c(ccn2Cc2ccccc2)c1|20|265.38|2.3341000000000003|9.37|1|1|0.2222222222222222|4|3|3|20|0|0.7414786963171033|0.2824499930831225|2.804915795391437|-0.8432830510910196|1|0|False|1|1
59020|1-(1-benzylindol-5-yl)-N,N-dimethylmethanamine|CN(C)Cc1ccc2c(ccn2Cc2ccccc2)c1|20|264.372|3.7512000000000025|8.17|2|0|0.2222222222222222|4|3|3|20|0|0.6964566246737292|0.273422663178142|1.8555399333224736|-1.44869204804727|1|0|False|1|1
59021|dimethyl-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]azanium;2-hydroxy-2-oxoacetate|C[NH+](C)CCc1c[nH]c2ccc(OCc3ccccc3)cc12|22|295.406|2.4339000000000004|29.46|1|2|0.2631578947368421|6|3|3|22|0|0.7184879122549579|0.3976445462912106|2.748621914879065|-0.3140318026128863|1|0|False|1|1
59022|N,N-dimethyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine|CN(C)CCc1c[nH]c2ccc(OCc3ccccc3)cc12|22|294.398|3.851000000000002|28.26|2|1|0.2631578947368421|6|3|3|22|0|0.7476815280576306|0.4699874193199352|1.8986627802636795|-0.5066625600026589|1|0|False|1|1
59023|5-phenylmethoxy-3-(piperidin-4-ylmethyl)-1H-indole|c1ccc(COc2ccc3[nH]cc(CC4CCNCC4)c3c2)cc1|24|320.43600000000004|4.289000000000002|37.05|2|2|0.3333333333333333|5|4|3|24|0|0.7356829778653636|0.5189895043233383|2.115609727066941|-0.1985918208190542|1|0|False|1|1
59024|3-[(1-benzylpiperidin-4-yl)methyl]-1H-indole|c1ccc(CN2CCC(Cc3c[nH]c4ccccc34)CC2)cc1|23|304.4370000000001|4.622600000000004|19.03|1|1|0.3333333333333333|4|4|3|23|0|0.7447587139240777|0.3518283347316107|1.8430247228066108|-0.6471647915646447|1|0|False|1|1
59025|3-[(1-benzylpiperidin-1-ium-2-yl)methyl]-1H-indole;chloride|c1ccc(C[NH+]2CCCCC2Cc2c[nH]c3ccccc23)cc1|23|305.44500000000005|3.3480000000000008|20.23|0|2|0.3333333333333333|4|4|3|23|4|0.7371964048225054|0.3243807364393686|3.837207329675975|0.0354052885715769|1|0|False|1|1
59026|3-[(1-benzylpiperidin-2-yl)methyl]-1H-indole|c1ccc(CN2CCCCC2Cc2c[nH]c3ccccc23)cc1|23|304.43700000000007|4.765100000000004|19.03|1|1|0.3333333333333333|4|4|3|23|2|0.7356857510561235|0.3518413015275314|2.3670388305152663|-0.5975024087983795|1|0|False|1|1
59028|N,N-dimethyl-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)ethanimidamide|CC(=Nc1cccc2c1CCCC2)N(C)C|16|216.32799999999992|3.1769000000000016|15.6|1|0|0.5|1|2|1|16|0|0.5197911279858374|0.1350169868867699|2.568105398425254|-0.457909800055625|1|0|False|1|1
59031|trimethyl(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)azanium;iodide|C[N+](C)(C)C=Nc1cccc2c1CCCC2|16|217.336|2.931400000000001|12.36|1|0|0.5|2|2|1|16|0|0.4101651193620857|0.1376270853074679|3.0901515522714087|-0.186752927291125|1|0|False|1|1
59032|trimethyl(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)azanium|C[N+](C)(C)C=Nc1cccc2c1CCCC2|16|217.336|2.931400000000001|12.36|1|0|0.5|2|2|1|16|0|0.4101651193620857|0.1376270853074679|3.0901515522714087|-0.186752927291125|1|0|False|1|1
59033|N-(5,5-dimethyl-2-oxooxolan-3-yl)-5-nitrofuran-3-carboxamide|CC1(C)CC(NC(=O)c2coc([N+](=O)[O-])c2)C(=O)O1|19|268.225|1.0117|111.68|6|1|0.4545454545454545|3|2|1|19|2|0.4971114005186996|0.4207488677932507|3.552636177339803|-0.2382079725038999|1|0|False|1|1
59034|(2,5-dimethylfuran-3-yl)-phenylmethanethione|Cc1cc(C(=S)c2ccccc2)c(C)o1|15|216.305|3.662740000000002|13.14|2|0|0.1538461538461538|2|2|2|15|0|0.561074857635218|0.2369648433075168|2.1800616902324883|-0.8449824504765931|1|0|True|1|1
59035|(2,5-dimethylfuran-3-yl)-(furan-2-yl)methanethione|Cc1cc(C(=S)c2ccco2)c(C)o1|14|206.266|3.255740000000002|26.28|3|0|0.1818181818181818|2|2|2|14|0|0.5569732163836485|0.3334625186491549|2.704846266165511|-1.2934927997058858|1|0|True|1|1
59036|4-[[4-(4-methylphenyl)furan-2-yl]methyl]morpholin-4-ium;chloride|Cc1ccc(-c2coc(C[NH+]3CCOCC3)c2)cc1|19|258.34099999999995|1.6701199999999998|26.81|2|1|0.375|3|3|2|19|0|0.906352178654972|0.3649088584422786|3.6503970204475937|-0.3142794023222737|1|0|False|1|1
59037|4-[[4-(4-methylphenyl)furan-2-yl]methyl]morpholine|Cc1ccc(-c2coc(CN3CCOCC3)c2)cc1|19|257.3329999999999|3.087220000000001|25.610000000000003|3|0|0.375|3|3|2|19|0|0.8446636475117286|0.3773503600152637|2.1156250424256164|-1.112047846089642|1|0|False|1|1
59038|4-[(4-phenoxyfuran-2-yl)methyl]morpholin-4-ium;chloride|c1ccc(Oc2coc(C[NH+]3CCOCC3)c2)cc1|19|260.313|1.4869999999999997|36.040000000000006|3|1|0.3333333333333333|4|3|2|19|0|0.9044219839357042|0.5057390592165449|3.684622222876744|-0.1672076896655999|1|0|False|1|1
59039|4-[(4-phenoxyfuran-2-yl)methyl]morpholine|c1ccc(Oc2coc(CN3CCOCC3)c2)cc1|19|259.3049999999999|2.904100000000001|34.84|4|0|0.3333333333333333|4|3|2|19|0|0.845296786016983|0.4975308204717058|2.176776069030589|-0.9649761334329682|1|0|False|1|1
59040|3-(chloromethyl)-4-phenyl-2H-furan-5-one|O=C1OCC(CCl)=C1c1ccccc1|14|208.64400000000003|2.2358|26.3|2|0|0.1818181818181818|2|2|1|14|0|0.5505130988513054|0.1911887920889139|2.480718662615216|0.7745766608342144|1|0|False|1|1
59041|5-methyl-3-phenyl-3-prop-2-enyloxolan-2-one|C=CCC1(c2ccccc2)CC(C)OC1=O|16|216.28|2.8359000000000014|26.3|2|0|0.3571428571428571|3|2|1|16|4|0.5733694563146844|0.2095876756146138|3.409307135729403|0.7981335576467289|1|0|False|1|1
59045|2-hydroxy-2-phenyl-5,5-bis(trifluoromethyl)oxolan-3-one|O=C1CC(C(F)(F)F)(C(F)(F)F)OC1(O)c1ccccc1|21|314.181|2.6845000000000008|46.53|3|1|0.4166666666666667|1|2|1|21|2|0.8108395617273727|0.3374286623001951|3.586871726316563|0.3262891542985475|1|0|False|1|1
59049|(2R,3R)-2,3-dihydroxybutanedioic acid;1-[(4-phenoxyfuran-2-yl)methyl]piperidine|c1ccc(Oc2coc(CN3CCCCC3)c2)cc1|19|257.3329999999999|4.057800000000003|25.61|3|0|0.375|4|3|2|19|0|0.8256821487311353|0.3994932083271411|2.097228700609536|-0.701363404472921|1|0|False|1|1
59050|1-[(4-phenoxyfuran-2-yl)methyl]piperidine|c1ccc(Oc2coc(CN3CCCCC3)c2)cc1|19|257.3329999999999|4.057800000000003|25.61|3|0|0.375|4|3|2|19|0|0.8256821487311353|0.3994932083271411|2.097228700609536|-0.701363404472921|1|0|False|1|1
59051|(2R,3R)-2,3-dihydroxybutanedioic acid;1-[[4-(4-methylphenoxy)furan-2-yl]methyl]piperidine|Cc1ccc(Oc2coc(CN3CCCCC3)c2)cc1|20|271.3599999999999|4.366220000000004|25.61|3|0|0.4117647058823529|4|3|2|20|0|0.8255678630769425|0.4058409210945937|2.1319223142962613|-0.7547375918101651|1|0|False|1|1
59052|1-[[4-(4-methylphenoxy)furan-2-yl]methyl]piperidine|Cc1ccc(Oc2coc(CN3CCCCC3)c2)cc1|20|271.3599999999999|4.366220000000004|25.61|3|0|0.4117647058823529|4|3|2|20|0|0.8255678630769425|0.4058409210945937|2.1319223142962613|-0.7547375918101651|1|0|False|1|1
59056|1-[3-(diethylamino)propyl]-3-[(5-nitrofuran-2-yl)methylideneamino]urea|CCN(CC)CCCNC(=O)NN=Cc1ccc([N+](=O)[O-])o1|22|311.3420000000001|1.5528|113.01|6|2|0.5384615384615384|9|1|1|22|0|0.3107828842817358|0.4205685876206031|2.586641137766833|-2.154805970366582|1|0|False|1|1
59065|methanesulfonate;[4-(5-phenylpentoxy)phenyl]azanium|[NH3+]c1ccc(OCCCCCc2ccccc2)cc1|19|256.369|3.3518000000000017|36.870000000000005|1|1|0.2941176470588235|7|2|2|19|0|0.7577590307688271|0.3637653905146287|2.2740275149530884|-0.2674721669145894|1|0|True|1|1
59066|4-(5-phenylpentoxy)aniline|Nc1ccc(OCCCCCc2ccccc2)cc1|19|255.361|4.060600000000004|35.25|2|1|0.2941176470588235|7|2|2|19|0|0.5978503554534563|0.4317392171636838|1.5329294380300116|-0.2784610877774684|1|0|True|1|1
59067|2-(dimethylamino)-1-(1-hexylindol-3-yl)ethanol|CCCCCCn1cc(C(O)CN(C)C)c2ccccc21|21|288.435|3.816600000000003|28.4|3|1|0.5555555555555556|8|2|2|21|2|0.7480773751443953|0.5028575758754525|2.70184212811815|-0.8838314284930523|1|0|False|1|1
59068|N,N-diethyl-1-(2-phenylethyl)piperidine-3-carboxamide|CCN(CC)C(=O)C1CCCN(CCc2ccccc2)C1|21|288.435|2.8095000000000008|23.550000000000004|2|0|0.6111111111111112|6|2|1|21|2|0.803414201713261|0.2405606079037225|2.3322297682746047|-1.4139376133301098|1|0|False|1|1
59070|4-cyclohexyl-2-(piperidin-1-ylmethyl)phenol|Oc1ccc(C2CCCCC2)cc1CN1CCCCC1|20|273.42|4.425800000000003|23.47|2|1|0.6666666666666666|3|3|1|20|0|0.8805610646839288|0.2607062391095713|1.9875116232923504|-0.3832556826718|1|0|True|1|1
59072|2-(4-phenylanilino)benzoic acid|O=C(O)c1ccccc1Nc1ccc(-c2ccccc2)cc1|22|289.334|4.795400000000003|49.33|2|2|0.0|4|3|3|22|0|0.7252875479089783|0.527662531589132|1.5178848956482938|-0.6625244860914452|1|0|False|1|1
59074|dimethyl-(2-methyl-3-phenoxycarbonyloxy-3-thiophen-2-ylpropyl)azanium;chloride|CC(C[NH+](C)C)C(OC(=O)Oc1ccccc1)c1cccs1|22|320.434|2.7854|39.97|4|1|0.3529411764705882|6|2|2|22|4|0.6570685069408099|0.6772256790301042|3.902923258262617|-0.5967610433462863|1|0|False|1|1
59083|3,6-dimethyl-3-phenylheptanoic acid|CC(C)CCC(C)(CC(=O)O)c1ccccc1|17|234.33900000000003|3.855200000000002|37.3|1|1|0.5333333333333333|6|1|1|17|2|0.8112440430616787|0.2533635814894483|2.65416095710774|0.2108558169335117|1|0|False|1|1
59101|1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-3-phenyl-2,6-bis(trifluoromethyl)heptan-4-one|O=C(CC(O)(C(F)(F)F)C(F)(F)F)C(c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F|30|466.218|4.440800000000002|57.53|3|2|0.5333333333333333|5|1|1|30|2|0.6315884065970625|0.5050887009483072|3.62043433442678|-0.1191599819045333|1|0|False|1|1
59102|1,1,1,7,7,7-hexafluoro-4-(phenylhydrazinylidene)-2,6-bis(trifluoromethyl)heptane-2,6-diol|OC(CC(CC(O)(C(F)(F)F)C(F)(F)F)=NNc1ccccc1)(C(F)(F)F)C(F)(F)F|31|480.249|4.946100000000002|64.85|4|3|0.5333333333333333|6|1|1|31|0|0.3070653928167664|0.5480491812631795|3.2237903988047867|-0.4328048671857451|1|0|False|1|1
59107|7-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)heptanenitrile|CN1CN(c2ccccc2)C2(CCN(CCCCCCC#N)CC2)C1=O|26|354.4980000000001|3.231180000000002|50.58|4|0|0.6190476190476191|7|3|1|26|0|0.7055719249973046|0.4420801873527686|3.003199021921481|-0.599959617291369|1|0|False|1|1
59119|1,1,1-trifluoro-4-methyl-6-phenyl-2-(trifluoromethyl)hexane-2,4-diol|CC(O)(CCc1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F|22|330.268|3.616000000000002|40.46|2|2|0.5714285714285714|5|1|1|22|2|0.809837063150649|0.3447592787675173|3.090304160899638|-0.0070370884866499|1|0|False|1|1
59120|N-[(1S)-1-naphthalen-1-ylethyl]-4,5-dihydro-1,3-oxazol-2-amine|CC(NC1=NCCO1)c1cccc2ccccc12|18|240.30600000000004|2.8766000000000016|33.620000000000005|3|1|0.2666666666666666|2|3|2|18|2|0.8753188464817632|0.4356077075964346|2.8312308336311567|-0.6790114196214502|1|0|False|1|1
59121|N-(1-naphthalen-1-ylethyl)-4,5-dihydro-1,3-oxazol-2-amine|CC(NC1=NCCO1)c1cccc2ccccc12|18|240.30600000000004|2.8766000000000016|33.620000000000005|3|1|0.2666666666666666|2|3|2|18|2|0.8753188464817632|0.4356077075964346|2.8312308336311567|-0.6790114196214502|1|0|False|1|1
59122|3-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid|O=S(=O)(O)c1cc(N=Nc2ccc(N(CCCl)CCCl)cc2)cc2c(S(=O)(=O)O)cccc12|33|532.4270000000002|5.032600000000004|136.7|7|2|0.2|9|3|3|33|0|0.2239980500410949|0.6229076180025764|2.975654232211306|-0.6560926737741728|0|0|True|1|1
59123|(2-azaniumyl-1-naphthalen-1-ylethyl)-dimethylazanium;dibromide|C[NH+](C)C(C[NH3+])c1cccc2ccccc12|16|216.32800000000003|0.2673000000000021|32.08|0|2|0.2857142857142857|3|2|2|16|2|0.7379738928049013|0.2688527111359684|3.970805392421537|-0.3350493882571624|1|0|False|1|1
59124|N,N-dimethyl-1-naphthalen-1-ylethane-1,2-diamine|CN(C)C(CN)c1cccc2ccccc12|16|214.312|2.4012|29.26|2|1|0.2857142857142857|3|2|2|16|2|0.8497696947303486|0.359478231657563|2.393325392421538|-0.5684000470654375|1|0|False|1|1
59125|2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-2-ylethanol;trihydrate|OC(CNC1CN2CCC1CC2)c1ccc2ccccc2c1|22|296.414|2.5570000000000004|35.5|3|2|0.4736842105263157|4|5|2|22|4|0.9100150273491142|0.5395038725295002|3.671767305167832|0.0913029129537909|1|0|False|1|1
59126|2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1-naphthalen-2-ylethanol|OC(CNC1CN2CCC1CC2)c1ccc2ccccc2c1|22|296.414|2.5570000000000004|35.5|3|2|0.4736842105263157|4|5|2|22|4|0.9100150273491142|0.5395038725295002|3.671767305167832|0.0913029129537909|1|0|False|1|1
59129|2-bromo-N-methyl-N-(naphthalen-1-ylmethyl)ethanamine|CN(CCBr)Cc1cccc2ccccc12|16|278.19300000000004|3.6665000000000014|3.24|1|0|0.2857142857142857|4|2|2|16|0|0.7712922329637764|0.3493047382402912|1.9630812512680649|-1.019308706577056|1|0|False|1|1
59130|2-chloro-N-methyl-N-(naphthalen-1-ylmethyl)ethanamine|CN(CCCl)Cc1cccc2ccccc12|16|233.74200000000005|3.5104000000000024|3.24|1|0|0.2857142857142857|4|2|2|16|0|0.730937885140641|0.3329129341219269|1.860664863308198|-1.056473030653781|1|0|False|1|1
59131|(4-ethoxynaphthalen-1-yl)methylazanium;bromide|CCOc1ccc(C[NH3+])c2ccccc12|15|202.277|1.9804|36.870000000000005|1|1|0.2307692307692307|3|2|2|15|0|0.8114570072707307|0.3118269795363904|2.423758521308388|-0.4821004795285934|1|0|False|1|1
59132|(4-ethoxynaphthalen-1-yl)methanamine|CCOc1ccc(CN)c2ccccc12|15|201.269|2.6972000000000005|35.25|2|1|0.2307692307692307|3|2|2|15|0|0.8282366082755958|0.3725504569015489|1.7301016340096425|-0.4637947217618933|1|0|False|1|1
59133|N-[(4-ethoxynaphthalen-1-yl)methyl]-4,5-dihydro-1,3-oxazol-2-amine|CCOc1ccc(CNC2=NCCO2)c2ccccc12|20|270.332|2.7143000000000006|42.85|4|1|0.3125|4|3|2|20|0|0.9285696221103094|0.6321249595287537|2.412236525508778|-0.648419745117745|1|0|False|1|1
59134|N-ethyl-2-iodo-N-(naphthalen-1-ylmethyl)ethanamine|CCN(CCI)Cc1cccc2ccccc12|17|339.22|4.096700000000004|3.24|1|0|0.3333333333333333|5|2|2|17|0|0.5856951906528127|0.3824034707159743|2.0954907576647326|-1.121214606317035|1|0|False|1|1
59135|2-iodo-N-methyl-N-(naphthalen-1-ylmethyl)ethanamine|CN(CCI)Cc1cccc2ccccc12|16|325.19300000000004|3.7066000000000026|3.24|1|0|0.2857142857142857|4|2|2|16|0|0.6118825867641148|0.3675771658330432|2.0766738934085325|-1.0546386174650373|1|0|False|1|1
59136|(4-propan-2-yloxynaphthalen-1-yl)methylazanium;bromide|CC(C)Oc1ccc(C[NH3+])c2ccccc12|16|216.304|2.368900000000001|36.870000000000005|1|1|0.2857142857142857|3|2|2|16|0|0.8398565103613589|0.3179771329612367|2.536603859963717|-0.4382175067740249|1|0|False|1|1
59137|(4-propan-2-yloxynaphthalen-1-yl)methanamine|CC(C)Oc1ccc(CN)c2ccccc12|16|215.296|3.085700000000001|35.25|2|1|0.2857142857142857|3|2|2|16|0|0.8535257882110614|0.3790397825759819|1.873776167656024|-0.4210558588677436|1|0|False|1|1
59140|4,5-dihydro-1,3-oxazol-2-yl-[(4-methoxynaphthalen-1-yl)methyl]azanium;bromide|COc1ccc(C[NH2+]C2=NCCO2)c2ccccc12|19|257.313|1.2979999999999998|47.43000000000001|3|1|0.2666666666666666|3|3|2|19|0|0.9005833381812313|0.5112862319058303|3.2622744929750667|-0.1119652564184315|1|0|False|1|1
59141|N-[(4-methoxynaphthalen-1-yl)methyl]-4,5-dihydro-1,3-oxazol-2-amine|COc1ccc(CNC2=NCCO2)c2ccccc12|19|256.305|2.3242000000000003|42.85|4|1|0.2666666666666666|3|3|2|19|0|0.9161278670076072|0.5879911743544466|2.401184657810232|-0.3768678356238526|1|0|False|1|1
59142|4,5-dihydro-1,3-oxazol-2-yl-[(4-propoxynaphthalen-1-yl)methyl]azanium;bromide|CCCOc1ccc(C[NH2+]C2=NCCO2)c2ccccc12|21|285.367|2.0782|47.43000000000001|3|1|0.3529411764705882|5|3|2|21|0|0.9140196153598452|0.577466578885914|3.2207498239061154|-0.3288434236211382|1|0|False|1|1
59143|N-[(4-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-1,3-oxazol-2-amine|CCCOc1ccc(CNC2=NCCO2)c2ccccc12|21|284.359|3.104400000000002|42.85|4|1|0.3529411764705882|5|3|2|21|0|0.9171085522125868|0.6598748918617847|2.44299126311207|-0.5685171857593763|1|0|False|1|1
59144|(4-propoxynaphthalen-1-yl)methylazanium;bromide|CCCOc1ccc(C[NH3+])c2ccccc12|16|216.304|2.3705000000000007|36.870000000000005|1|1|0.2857142857142857|4|2|2|16|0|0.8366083412086658|0.335211116270216|2.44392205394365|-0.3876233244700563|1|0|False|1|1
59145|(4-propoxynaphthalen-1-yl)methanamine|CCCOc1ccc(CN)c2ccccc12|16|215.296|3.087300000000001|35.25|2|1|0.2857142857142857|4|2|2|16|0|0.8502084175561698|0.3995798044385602|1.7955036592948197|-0.370461676563775|1|0|False|1|1
59146|N-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-amine|c1cc2c(c(CNC3=NCCO3)c1)CCCC2|17|230.31099999999992|2.0412|33.620000000000005|3|1|0.5|2|3|1|17|0|0.8432029385823555|0.3022105156100713|2.682099161026077|-0.2174687234825646|1|0|False|1|1
59147|6-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]naphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2cc(N=Nc3ccc(N(CCCl)CCCl)cc3)ccc2c1|29|452.3630000000002|5.785900000000004|82.33|5|1|0.2|8|3|3|29|0|0.2666489937687166|0.9292786091673276|2.730203758294209|-0.8380837167019106|0|0|True|1|1
59148|2-(dimethylaminomethylidene)-7-nitro-3,4-dihydronaphthalen-1-one|CN(C)C=C1CCc2ccc([N+](=O)[O-])cc2C1=O|18|246.266|2.1692|63.45|4|0|0.3076923076923077|2|2|1|18|0|0.4554971123955628|0.348676603897481|2.5517209204974094|-0.8367974098399888|1|0|False|1|1
59149|2-[(4-methylpiperazin-4-ium-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one;chloride|C[NH+]1CCN(CC2CCc3ccccc3C2=O)CC1|19|259.373|0.2620000000000007|24.75|2|1|0.5625|2|3|1|19|2|0.8240451292245228|0.2281147419936065|3.93170837808024|-0.1117295842270421|1|0|False|1|1
59150|2-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one|CN1CCN(CC2CCc3ccccc3C2=O)CC1|19|258.365|1.6790999999999998|23.55|3|0|0.5625|2|3|1|19|2|0.8061444169940436|0.238839230105439|2.5724541123459748|-0.4550788448654629|1|0|False|1|1
59152|2-chloro-N-(2,3-dihydrobenzo[g][1,4]benzodioxin-3-ylmethyl)-N-methylethanamine|CN(CCCl)CC1COc2cc3ccccc3cc2O1|20|291.778|3.1502000000000017|21.700000000000003|3|0|0.375|4|3|2|20|2|0.8079122159834285|0.3980405706397877|2.809953879573396|-0.3983676495738149|1|0|False|1|1
59153|6-bromo-2-nitrobenzo[e][1]benzofuran|O=[N+]([O-])c1cc2c(ccc3c(Br)cccc32)o1|17|292.088|4.256700000000001|56.28|3|0|0.0|1|3|3|17|0|0.4971813300164919|0.4522360392072481|2.3957281203020955|-0.8808188240169293|1|0|False|1|1
59154|3-(difluoromethylidene)-2,2-difluorobenzo[g][1]benzofuran|FC(F)=C1c2ccc3ccccc3c2OC1(F)F|18|254.182|4.432600000000002|9.23|1|0|0.0769230769230769|0|3|2|18|0|0.6316338634599201|0.1681994509453948|2.9967185029149928|0.1466260476445889|1|0|False|1|1
59155|6-methoxy-2-nitrobenzo[e][1]benzofuran|COc1cccc2c1ccc1oc([N+](=O)[O-])cc12|18|243.218|3.502800000000001|65.51|4|0|0.0769230769230769|2|3|3|18|0|0.5099675074346546|0.5484972355950523|2.249448910154811|-0.5582234153540333|1|0|False|1|1
59156|9-methoxy-2-nitrobenzo[e][1]benzofuran|COc1cccc2ccc3oc([N+](=O)[O-])cc3c12|18|243.218|3.502800000000001|65.51|4|0|0.0769230769230769|2|3|3|18|0|0.5099675074346546|0.5484972355950523|2.3801403128697416|-0.1637528576750444|1|0|False|1|1
59157|N'-(3-chlorobenzoyl)naphthalene-1-carbohydrazide|O=C(NNC(=O)c1cccc2ccccc12)c1cccc(Cl)c1|23|324.76700000000005|3.5680000000000023|58.2|2|2|0.0|2|3|3|23|0|0.7079827464139834|0.4980312025414206|1.7031936191276813|-1.5170886000058392|1|0|False|1|1
59158|2-(1,2-dimethylindol-3-yl)-N,N-dimethyl-2-oxoacetamide|Cc1c(C(=O)C(=O)N(C)C)c2ccccc2n1C|18|244.294|1.75762|42.31|3|0|0.2857142857142857|2|2|2|18|0|0.5964281420793355|0.3834239361319277|2.238721195222684|-0.9492731526861607|1|0|False|1|1
59160|N-acridin-9-yl-4,5-dihydro-1,3-oxazol-2-amine|c1ccc2c(NC3=NCCO3)c3ccccc3nc2c1|20|263.3|3.186100000000001|46.510000000000005|4|1|0.125|1|4|3|20|0|0.6857821785494659|0.5783240782893164|2.374009641545284|-0.3622946902319451|1|0|True|1|1
59161|N,N'-bis(2-chloro-6-methoxyacridin-9-yl)butane-1,4-diamine|COc1ccc2c(NCCCCNc3c4ccc(OC)cc4nc4ccc(Cl)cc34)c3cc(Cl)ccc3nc2c1|40|571.5080000000002|8.717600000000001|68.3|6|2|0.1875|9|6|6|40|0|0.1336675186708738|0.4252656111465026|2.606238716452342|-0.4866384646698424|0|1|True|1|1
59163|10-ethylacridin-10-ium-3,6-diamine|CC[n+]1c2cc(N)ccc2cc2ccc(N)cc21|18|238.314|2.4648000000000003|55.92|2|2|0.1333333333333333|1|3|3|18|0|0.3885269052363968|0.4160840350455779|2.7226724395665745|0.0457525276878277|1|0|True|1|1
59165|10-pentylacridin-10-ium-3,6-diamine|CCCCC[n+]1c2cc(N)ccc2cc2ccc(N)cc21|21|280.395|3.635100000000001|55.92|2|2|0.2777777777777778|4|3|3|21|0|0.3316733870629618|0.537019323712314|2.628075928124476|0.1294814965527095|1|0|False|1|1
59166|2,3-bis(furan-2-yl)prop-2-enamide|NC(=O)C(=Cc1ccco1)c1ccco1|15|203.197|1.8985|69.37|3|1|0.0|3|2|2|15|0|0.7742381355396089|0.525607730728875|2.6236100418808395|-0.8615920590630668|1|0|False|1|1
59169|10-butylacridin-10-ium-3,6-diamine|CCCC[n+]1c2cc(N)ccc2cc2ccc(N)cc21|20|266.368|3.245000000000001|55.92|2|2|0.2352941176470588|3|3|3|20|0|0.4341778397610864|0.5007471707237315|2.664515795391438|0.116847053681595|1|0|False|1|1
59183|2-(4-phenylsulfanylanilino)pyridine-3-carboxylic acid|O=C(O)c1cccnc1Nc1ccc(Sc2ccccc2)cc1|23|322.389|4.6746000000000025|62.22|4|2|0.0|5|3|3|23|0|0.7142270090298289|0.8374808285776192|1.9449553872103424|-1.1970889007039915|1|0|False|1|1
59196|N-[5-(4-aminophenoxy)pentyl]-2-phenylacetamide|Nc1ccc(OCCCCCNC(=O)Cc2ccccc2)cc1|23|312.413|3.176800000000002|64.35|3|2|0.3157894736842105|9|2|2|23|0|0.5519574379641353|0.5619359746634065|1.706045169070272|-0.800331966572626|1|0|True|1|1
59197|N-[5-(4-aminophenoxy)pentyl]-N-methylbenzamide|CN(CCCCCOc1ccc(N)cc1)C(=O)c1ccccc1|23|312.413|3.5901000000000014|55.56|3|1|0.3157894736842105|8|2|2|23|0|0.5984391133927828|0.6088588286888492|1.798763549197611|-0.9592174577761824|1|0|True|1|1
59198|N-[5-(4-aminophenoxy)pentyl]-2-phenoxyacetamide|Nc1ccc(OCCCCCNC(=O)COc2ccccc2)cc1|24|328.412|3.013100000000001|73.58|4|2|0.3157894736842105|10|2|2|24|0|0.5192634235569122|0.59887530224877|1.741901375418589|-0.9445419416718916|1|0|True|1|1
59199|3-(2-methoxyphenyl)propyl-(3-phenylprop-2-enyl)azanium;chloride|COc1ccccc1CCC[NH2+]CC=Cc1ccccc1|21|282.407|2.904600000000001|25.84|1|1|0.2631578947368421|8|2|2|21|0|0.7402207536635316|0.3310885680927636|2.8027567717969326|0.036351216892019|1|0|False|1|1
59200|3-(2-methoxyphenyl)-N-(3-phenylprop-2-enyl)propan-1-amine|COc1ccccc1CCCNCC=Cc1ccccc1|21|281.399|3.9308000000000014|21.26|2|1|0.2631578947368421|8|2|2|21|0|0.740228326542661|0.3817098173128145|1.939875630357728|-0.1485870571401047|1|0|False|1|1
59201|1-[4-[5-(4-aminophenoxy)pentoxy]phenyl]ethanone|CC(=O)c1ccc(OCCCCCOc2ccc(N)cc2)cc1|23|313.39699999999993|4.099500000000003|61.55|4|1|0.3157894736842105|9|2|2|23|0|0.4299552878855562|0.6428855313301607|1.7368397729738323|-0.349219771050713|1|0|True|1|1
59204|(17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-thiol|COc1ccc2c(c1)CCC1C2CCC2(C)C(S)CCC12|21|302.483|4.849700000000005|9.23|2|1|0.6842105263157895|1|4|1|21|10|0.7296313658139321|0.1870857669383958|3.8536422748095216|1.2527061729910094|1|0|False|1|1
59206|1-methyl-4-phenyl-4-piperidin-1-ylpiperidine|CN1CCC(c2ccccc2)(N2CCCCC2)CC1|19|258.40899999999993|3.0934000000000017|6.48|2|0|0.6470588235294118|2|3|1|19|0|0.8040848969855078|0.1292068677929266|2.2270593830849563|-0.1806751173152894|1|0|False|1|1
59207|1-(4-phenoxyphenyl)ethanamine|CC(N)c1ccc(Oc2ccccc2)cc1|16|213.28|3.498600000000001|35.25|2|1|0.1428571428571428|3|2|2|16|2|0.8464814314817942|0.3791685499230279|1.948662583056988|-0.4900186668826187|1|0|False|1|1
59208|2-ethoxy-2-naphthalen-1-yl-2-phenylacetic acid|CCOC(C(=O)O)(c1ccccc1)c1cccc2ccccc12|23|306.36100000000005|4.204500000000003|46.53|2|1|0.15|5|3|3|23|2|0.7680021869057236|0.535354011050196|2.6252421445924927|-0.2423054624861782|1|0|False|1|1
59209|2-(2,2-diphenyl-1,3-dioxolan-4-yl)-1-methylpiperidine|CN1CCCCC1C1COC(c2ccccc2)(c2ccccc2)O1|24|323.43600000000004|3.7874000000000025|21.700000000000003|3|0|0.4285714285714285|3|4|2|24|4|0.8577072908836199|0.39175129459239|3.163076968163072|0.4615178174000875|1|0|False|1|1
59210|1-(2-methoxyphenyl)propan-2-yl-(1-phenylpropan-2-yl)azanium;chloride|COc1ccccc1CC(C)[NH2+]C(C)Cc1ccccc1|21|284.423|2.820800000000001|25.84|1|1|0.3684210526315789|7|2|2|21|4|0.8310189892660342|0.3429432490380201|3.3121653577363173|-0.1844001781706238|1|0|False|1|1
59211|N-[1-(2-methoxyphenyl)propan-2-yl]-1-phenylpropan-2-amine|COc1ccccc1CC(C)NC(C)Cc1ccccc1|21|283.415|3.847000000000002|21.26|2|1|0.3684210526315789|7|2|2|21|4|0.8331720952807937|0.3955660404393588|2.506921511582473|-0.4423231179192904|1|0|False|1|1
59212|bis[2-(2-methoxyphenyl)propyl]-methylazanium;ethenol;chloride|COc1ccccc1C(C)C[NH+](C)CC(C)c1ccccc1OC|24|328.47600000000006|3.125700000000002|22.9|2|1|0.4285714285714285|8|2|2|24|4|0.8044572639384943|0.4061532855225834|3.602586229009436|-0.1984073611456875|1|0|False|1|1
59213|2-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)propyl]-N-methylpropan-1-amine|COc1ccccc1C(C)CN(C)CC(C)c1ccccc1OC|24|327.468|4.542800000000004|21.700000000000003|3|0|0.4285714285714285|8|2|2|24|4|0.710168540588164|0.414084045630896|2.8979223943366463|-0.5420642392935624|1|0|False|1|1
59217|4-methyl-2-(2-phenylethyl)-1,3-dithiolane|CC1CSC(CCc2ccccc2)S1|14|224.39400000000003|3.813800000000003|0.0|2|0|0.5|3|2|1|14|4|0.765421306656232|0.2658075594339233|3.319553917743004|-0.0288499650913785|1|0|False|1|1
59220|N-(5-acetamidoquinolin-8-yl)sulfonyldodecanamide|CCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(NC(C)=O)c2cccnc12|31|447.60100000000017|4.919000000000004|105.23|5|2|0.5217391304347826|13|2|2|31|0|0.4241012127232267|0.6332167666353465|2.344397602806641|-0.9157374152997616|1|0|False|1|1
59221|N-[(2-bromophenyl)methyl]dodecanamide|CCCCCCCCCCCC(=O)NCc1ccccc1Br|22|368.359|5.9862000000000055|29.1|1|1|0.631578947368421|12|1|1|22|0|0.4514711460688579|0.2016929036296091|1.8213848956482952|-0.6949492376605998|0|0|False|1|1
59222|N-[(4-bromophenyl)methyl]dodecanamide|CCCCCCCCCCCC(=O)NCc1ccc(Br)cc1|22|368.359|5.986200000000006|29.1|1|1|0.631578947368421|12|1|1|22|0|0.4514711460688579|0.2016929036296091|1.7349541264175254|-0.6110398848157635|0|0|False|1|1
59223|2-(4-methoxy-2-methylphenyl)-1,3-dithiolane|COc1ccc(C2SCCS2)c(C)c1|14|226.366|3.4822200000000025|9.23|3|0|0.4545454545454545|2|2|1|14|0|0.7638079959577561|0.1897101054125208|2.479209431845984|-0.5694749046250643|1|0|False|1|1
59225|4-[2-(dimethylamino)ethyl]-N-methyl-5-methyliminodithiol-3-amine|CN=c1ssc(NC)c1CCN(C)C|14|231.39|1.4859|27.630000000000003|5|1|0.6666666666666666|4|1|1|14|0|0.7950776834549285|0.3917874880228961|3.742385848850033|-0.5680689596852926|1|0|False|1|1
59227|(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol|CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1|22|315.482|4.265700000000003|23.47|3|1|0.4736842105263157|6|3|2|22|2|0.8604750415603675|0.514113577481936|2.9236918127215006|-1.0403429432311315|1|0|False|1|1
59232|N-[(8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-phenylethanamine|CCc1cccc2c1C(CNCCc1ccccc1)CCC2|22|293.45400000000006|4.501200000000003|12.03|1|1|0.4285714285714285|6|3|2|22|2|0.7731897593679704|0.2958484733342017|2.618402759467063|-0.0202879702935818|1|0|False|1|1
59233|4,5-dihydro-3H-1-benzazepin-2-yl(propyl)azanium;chloride|CCC[NH2+]C1=Nc2ccccc2CCC1|15|203.309|2.0262999999999995|28.97|1|1|0.4615384615384615|2|2|1|15|0|0.761798168134296|0.1930095413381059|3.555377524398322|-0.2977131870958667|1|0|False|1|1
59235|butyl(4,5-dihydro-3H-1-benzazepin-2-yl)azanium;chloride|CCCC[NH2+]C1=Nc2ccccc2CCC1|16|217.336|2.4164000000000003|28.97|1|1|0.5|3|2|1|16|0|0.7534594102071326|0.2125571026843471|3.450783172566008|-0.243367464135875|1|0|False|1|1
59237|4,5-dihydro-3H-1-benzazepin-2-yl(2-methylpropyl)azanium;chloride|CC(C)C[NH2+]C1=Nc2ccccc2CCC1|16|217.336|2.2722999999999995|28.97|1|1|0.5|2|2|1|16|0|0.7872308706612084|0.1964388435336021|3.497794963642648|-0.2635117918920313|1|0|False|1|1
59240|3-(dimethylamino)-1-(1H-indol-3-yl)-1-phenylpropan-1-ol|CN(C)CCC(O)(c1ccccc1)c1c[nH]c2ccccc12|22|294.398|3.355500000000002|39.26|2|2|0.2631578947368421|5|3|3|22|2|0.7571984945891607|0.5109814911725805|2.758254999534687|-0.2402886134752227|1|0|False|1|1
59241|4-(diethylamino)-2,2-diphenylbutanamide|CCN(CC)CCC(C(N)=O)(c1ccccc1)c1ccccc1|23|310.44100000000003|3.189900000000001|46.33|2|1|0.35|8|2|2|23|0|0.8136962209239932|0.4735061023830263|2.1786112522637744|-0.4660732783120129|1|0|False|1|1
59245|2-[N-(2-hydroxyethyl)-3-methoxy-4-octoxyanilino]ethanol|CCCCCCCCOc1ccc(N(CCO)CCO)cc1OC|24|339.4760000000001|3.225500000000002|62.16000000000001|5|2|0.6842105263157895|14|1|1|24|0|0.509644700272813|0.4218259741439753|2.141459953311285|-0.4553323919529708|1|0|True|1|1
59246|2-[2-(2,6-dimethylanilino)-2-oxoethoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOCC(=O)Nc1c(C)cccc1C|20|279.40400000000005|1.1832400000000007|42.77|2|2|0.5625|8|1|1|20|0|0.7019106488171118|0.312965925618152|3.193939851335493|-1.1070365791295402|1|0|False|1|1
59247|2-[2-(diethylamino)ethoxy]-N-(2,6-dimethylphenyl)acetamide|CCN(CC)CCOCC(=O)Nc1c(C)cccc1C|20|278.396|2.600340000000001|41.57|3|1|0.5625|8|1|1|20|0|0.7432012774495671|0.3841928530016143|1.9906813897970324|-1.7399086714055407|1|0|False|1|1
59248|2-[acetyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(CC(=O)Nc1c(C)cccc1C)C(C)=O|23|320.4570000000001|1.0151400000000008|53.85|2|2|0.5555555555555556|8|1|1|23|0|0.7511823601104894|0.3450017974161526|3.21399808562892|-1.1675369740932957|1|0|False|1|1
59249|2-[acetyl-[2-(diethylamino)ethyl]amino]-N-(2,6-dimethylphenyl)acetamide|CCN(CC)CCN(CC(=O)Nc1c(C)cccc1C)C(C)=O|23|319.4490000000001|2.43224|52.65|3|1|0.5555555555555556|8|1|1|23|0|0.8005101524213946|0.4252065624063347|2.15018691937582|-1.6477023310972088|1|0|False|1|1
59250|[2-(2,6-dimethylanilino)-2-oxoethyl]-(2-ethoxyethyl)azanium;chloride|CCOCC[NH2+]CC(=O)Nc1c(C)cccc1C|18|251.35|0.8418400000000008|54.94|2|2|0.5|7|1|1|18|0|0.7056671068571935|0.3315785337670411|3.0935917336842227|-1.0405073355218777|1|0|False|1|1
59251|3-methoxy-10-(4-methylphenyl)sulfonylacridin-9-one|COc1ccc2c(=O)c3ccccc3n(S(=O)(=O)c3ccc(C)cc3)c2c1|27|379.4370000000001|3.708720000000003|65.37|5|0|0.0952380952380952|3|4|4|27|0|0.5091670545960387|0.624671392296167|2.081873532688224|-0.726343596153948|1|0|False|1|1
59252|diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)amino]ethyl]-methylazanium;iodide|CC[N+](C)(CC)CCNC(=O)C(O)(c1ccccc1)c1ccccc1|25|341.4750000000001|2.525100000000001|49.33|2|2|0.3809523809523809|8|2|2|25|0|0.7250659215040692|0.4999700494334959|2.509938708704116|-0.3266674136172879|1|0|False|1|1
59253|diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)amino]ethyl]-methylazanium|CC[N+](C)(CC)CCNC(=O)C(O)(c1ccccc1)c1ccccc1|25|341.4750000000001|2.525100000000001|49.33|2|2|0.3809523809523809|8|2|2|25|0|0.7250659215040692|0.4999700494334959|2.509938708704116|-0.3266674136172879|1|0|False|1|1
59254|2-(N-(4-aminobenzoyl)anilino)ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(C(=O)c1ccc(N)cc1)c1ccccc1|23|312.437|1.8403000000000005|50.77|2|2|0.3157894736842105|7|2|2|23|0|0.7666151160485077|0.5009510654448515|2.9928396546306377|-0.9975006060378911|1|0|False|1|1
59255|4-amino-N-[2-(diethylamino)ethyl]-N-phenylbenzamide|CCN(CC)CCN(C(=O)c1ccc(N)cc1)c1ccccc1|23|311.42900000000003|3.2574000000000005|49.57|3|1|0.3157894736842105|7|2|2|23|0|0.7985442045791573|0.611467635864684|1.97897740610993|-1.475504288692674|1|0|False|1|1
59256|7-(4-amino-2-methoxyphenoxy)-1-phenylheptan-1-one|COc1cc(N)ccc1OCCCCCCC(=O)c1ccccc1|24|327.4239999999999|4.489600000000004|61.55|4|1|0.35|10|2|2|24|0|0.3966424258376277|0.5827264090804108|1.819961232083664|-0.2714355827531208|1|0|False|1|1
59257|2-methoxy-9-quinazolin-4-ylsulfanylacridine|COc1ccc2nc3ccccc3c(Sc3ncnc4ccccc34)c2c1|27|369.4490000000001|5.491000000000004|47.900000000000006|5|0|0.0454545454545454|3|5|5|27|0|0.310753305451823|0.4783878818030246|2.233947115684174|-0.7509697258479519|0|0|False|1|1
59258|2-ethoxy-9-quinazolin-4-ylsulfanylacridine|CCOc1ccc2nc3ccccc3c(Sc3ncnc4ccccc34)c2c1|28|383.4760000000001|5.881100000000004|47.900000000000006|5|0|0.0869565217391304|4|5|5|28|0|0.2863713285357812|0.5094041356159739|2.276237016395749|-0.9334420600799892|0|0|False|1|1
59259|2-chloro-9-quinazolin-4-ylsulfanylacridine|Clc1ccc2nc3ccccc3c(Sc3ncnc4ccccc34)c2c1|26|373.8680000000001|6.135800000000002|38.67|4|0|0.0|2|5|5|26|0|0.2751325103221764|0.4045852534649881|2.2420386802728487|-1.0161567286038424|0|0|False|1|1
59260|4-methoxy-9-quinazolin-4-ylsulfanylacridine|COc1cccc2c(Sc3ncnc4ccccc34)c3ccccc3nc12|27|369.4490000000001|5.491000000000003|47.900000000000006|5|0|0.0454545454545454|3|5|5|27|0|0.310753305451823|0.4783878818030246|2.2788519233764823|-0.7340954871166738|0|0|False|1|1
59270|1-[[4-[bis(2-chloroethyl)aminomethyl]phenyl]diazenyl]naphthalen-2-ol|Oc1ccc2ccccc2c1N=Nc1ccc(CN(CCCl)CCCl)cc1|27|402.32500000000016|6.240400000000004|48.190000000000005|4|1|0.238095238095238|8|3|3|27|0|0.3581371270927704|0.8117830211527075|2.615378032843939|-0.7071465129167814|0|0|True|1|1
59271|[(1R,2S)-1-(4-aminobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl]-dimethylazanium;chloride|C[NH+](C)C1CCc2ccccc2C1OC(=O)c1ccc(N)cc1|23|311.40500000000003|1.6262|56.760000000000005|3|2|0.3157894736842105|3|3|2|23|4|0.6689578390570927|0.5764560367893138|3.694181036905201|0.3417389994579565|1|0|False|1|1
59273|2-(diethylamino)benzo[g]chromen-4-one|CCN(CC)c1cc(=O)c2cc3ccccc3cc2o1|20|267.32800000000003|3.7924000000000015|33.45|3|0|0.2352941176470588|3|3|3|20|0|0.6768412825400593|0.4483057191112383|2.377370856120184|-0.132544647727005|1|0|False|1|1
59274|2-[ethyl(methyl)amino]benzo[g]chromen-4-one|CCN(C)c1cc(=O)c2cc3ccccc3cc2o1|19|253.301|3.402300000000002|33.45|3|0|0.1875|2|3|3|19|0|0.6561995605216838|0.408140043722497|2.4749309948065683|-0.0935816860575841|1|0|False|1|1
59275|2-N-naphthalen-1-yl-1,3-oxazole-2,5-diamine|Nc1cnc(Nc2cccc3ccccc23)o1|17|225.251|3.153600000000001|64.08|4|2|0.0|2|3|3|17|0|0.7027497586507755|0.6469931285921127|2.346357351071326|-0.7752808581967706|1|0|False|1|1
59276|N-(2-bromonaphthalen-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine;bromide|Brc1ccc2ccccc2c1NC1=NCC[NH2+]1|17|291.1720000000001|1.9472000000000005|41.0|2|2|0.1538461538461538|1|3|2|17|0|0.8281469929220661|0.368090043788607|3.5503025818405565|-0.4236201056256117|1|0|False|1|1
59277|N-(2-bromonaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine|Brc1ccc2ccccc2c1NC1=NCCN1|17|290.16400000000004|2.9734000000000007|36.42|3|2|0.1538461538461538|1|3|2|17|0|0.8468203437097661|0.4424606086678383|2.503441966455941|-0.4141264262213764|1|0|False|1|1
59278|N-(4-bromonaphthalen-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine;chloride|Brc1ccc(NC2=NCC[NH2+]2)c2ccccc12|17|291.172|1.9472|41.0|2|2|0.1538461538461538|1|3|2|17|0|0.8281469929220661|0.368090043788607|3.4144302741482475|-0.796759467528994|1|0|False|1|1
59279|N-(4-bromonaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine|Brc1ccc(NC2=NCCN2)c2ccccc12|17|290.164|2.9734000000000007|36.42|3|2|0.1538461538461538|1|3|2|17|0|0.8468203437097661|0.4424606086678383|2.361834581840558|-0.7940768817597589|1|0|False|1|1
59280|N-(4-chloronaphthalen-1-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine|Clc1ccc(NC2=NCCCS2)c2ccccc12|18|276.792|4.398000000000002|24.39|3|1|0.2142857142857142|1|3|2|18|0|0.834885848587402|0.3936558248732305|2.353470868662452|-1.4084036939305002|1|0|False|1|1
59281|N-(2,4-dibromonaphthalen-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine;bromide|Brc1cc(Br)c2ccccc2c1NC1=NCC[NH2+]1|18|370.06800000000015|2.7097000000000007|41.0|2|2|0.1538461538461538|1|3|2|18|0|0.7967269832692931|0.4015125368076345|3.6899911656368856|-0.3905000339119944|1|0|False|1|1
59282|N-(2,4-dibromonaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine|Brc1cc(Br)c2ccccc2c1NC1=NCCN1|18|369.0600000000001|3.735900000000002|36.42|3|2|0.1538461538461538|1|3|2|18|0|0.8039533165813251|0.4800464448396215|2.683394420074756|-0.3815337811413277|1|0|False|1|1
59283|(2-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)-(4,5-dihydro-1H-imidazol-2-yl)azanium;bromide|Brc1ccc2c(c1[NH2+]C1=NCCN1)CCCC2|17|295.20400000000006|1.4820000000000002|41.0|2|2|0.4615384615384615|1|3|1|17|0|0.757168249779498|0.2596090258032859|3.804529043379018|-0.2524941533417176|1|0|False|1|1
59284|N-(2-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine|Brc1ccc2c(c1NC1=NCCN1)CCCC2|17|294.1960000000001|2.6990000000000007|36.42|3|2|0.4615384615384615|1|3|1|17|0|0.8352522960223994|0.3139002179147377|2.775513351071325|-0.3192223850566589|1|0|False|1|1
59285|N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6-dihydro-4H-1,3-oxazin-2-amine|c1cc2c(c(NC3=NCCCO3)c1)CCCC2|17|230.31099999999992|2.7536000000000014|33.620000000000005|3|1|0.5|1|3|1|17|0|0.8044775942191253|0.283924971994773|2.637891921207073|-0.5129607461794824|1|0|False|1|1
59286|N-(5,6,7,8-tetrahydronaphthalen-1-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine|c1cc2c(c(NC3=NCCCS3)c1)CCCC2|17|246.379|3.470200000000002|24.39|3|1|0.5|1|3|1|17|0|0.8202313270307809|0.2691389502972552|2.547004138401641|-1.1047902956201294|1|0|False|1|1
59287|4-ethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-2-amine|CCC1COC(Nc2cccc3c2CCCC3)=N1|18|244.338|3.142100000000002|33.62|3|1|0.5333333333333333|2|3|1|18|2|0.8667325998683199|0.3103957615641494|3.195149556417805|-0.3036012664031666|1|0|False|1|1
59288|4-methylbenzenesulfonate;N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine|c1cc2c(c(NC3=NCC[NH2+]3)c1)CCCC2|16|216.308|0.9102999999999998|41.0|2|2|0.4615384615384615|1|3|1|16|0|0.7195721733231462|0.2359709897488389|3.582254244579101|-0.5965251245420126|1|0|False|1|1
59289|N-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-2-amine|Cc1cc2c(c(NC3=NCCO3)c1C)CCCC2|18|244.3379999999999|2.9803400000000018|33.620000000000005|3|1|0.5333333333333333|1|3|1|18|0|0.8236307556917533|0.2887416945940975|2.965650928950493|-0.1926083460528888|1|0|False|1|1
59292|2-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)ethyl-dimethylazanium;chloride|Cc1ccc(C(C)C)c(OCC[NH+](C)C)c1O|17|238.351|1.34732|33.900000000000006|2|2|0.5714285714285714|5|1|1|17|0|0.8116697859030131|0.2909291178049377|3.535568120302095|0.4517569938946942|1|0|False|1|1
59293|2-[2-(dimethylamino)ethoxy]-6-methyl-3-propan-2-ylphenol|Cc1ccc(C(C)C)c(OCCN(C)C)c1O|17|237.343|2.7644200000000017|32.7|3|1|0.5714285714285714|5|1|1|17|0|0.8544169217438436|0.3559729135957548|2.294965043379019|-0.0757157161856588|1|0|False|1|1
59294|2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-methylazanium;chloride|C[NH2+]CCOc1cc(C)c(O)cc1C(C)C|16|224.324|1.3960199999999998|46.07|2|2|0.5384615384615384|5|1|1|16|0|0.7425557602315032|0.3104298068314115|3.309289799140819|0.2753478471147688|1|0|False|1|1
59298|N-[3,3-bis(4-chlorophenyl)propyl]pyridine-4-carboxamide|O=C(NCCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccncc1|26|385.2940000000001|5.340400000000004|41.99|2|1|0.1428571428571428|6|3|3|26|0|0.6223975301522221|0.5655899251439024|1.9594824125405843|-0.962340403506462|0|0|False|1|1
59299|4-[3-[4-(dimethylamino)phenoxy]propoxy]-N,N-dimethylaniline|CN(C)c1ccc(OCCCOc2ccc(N(C)C)cc2)cc1|23|314.429|3.6665000000000014|24.940000000000005|4|0|0.3684210526315789|8|2|2|23|0|0.6942166048866472|0.4884082347896741|1.796892339714736|-0.6053994483691738|1|0|True|1|1
59300|ethyl-[4-(5-phenylpentoxy)phenyl]azanium;chloride|CC[NH2+]c1ccc(OCCCCCc2ccccc2)cc1|21|284.42299999999994|3.693200000000002|25.84|1|1|0.3684210526315789|9|2|2|21|0|0.5513035464170606|0.2963182429257631|2.636457764352764|-0.2480221198039047|1|0|True|1|1
59301|N-ethyl-4-(5-phenylpentoxy)aniline|CCNc1ccc(OCCCCCc2ccccc2)cc1|21|283.415|4.910200000000004|21.26|2|1|0.3684210526315789|9|2|2|21|0|0.6601475511594509|0.3404304358326964|1.6100624789929618|-0.5149428869131428|1|0|True|1|1
59302|4-[5-(4-ethoxyphenoxy)pentoxy]aniline|CCOc1ccc(OCCCCCOc2ccc(N)cc2)cc1|23|315.41299999999995|4.295600000000003|53.71|4|1|0.3684210526315789|10|2|2|23|0|0.5245641328412276|0.5599142580368498|1.707206592721251|-0.3923831469717087|1|0|True|1|1
59305|N-[(4-chlorophenyl)methyl]dodecanamide|CCCCCCCCCCCC(=O)NCc1ccc(Cl)cc1|22|323.908|5.877100000000006|29.1|1|1|0.631578947368421|12|1|1|22|0|0.4782070409104048|0.193588521419717|1.6760024780658789|-0.7343533064426272|0|0|False|1|1
59306|N-[(3,4-dichlorophenyl)methyl]dodecanamide|CCCCCCCCCCCC(=O)NCc1ccc(Cl)c(Cl)c1|23|358.35300000000007|6.530500000000006|29.1|1|1|0.631578947368421|12|1|1|23|0|0.4228727720771523|0.1991532171099761|1.805080364689811|-0.8236318157567305|0|0|False|1|1
59307|N-[(3,4-dimethylphenyl)methyl]dodecanamide|CCCCCCCCCCCC(=O)NCc1ccc(C)c(C)c1|23|317.51700000000005|5.840540000000006|29.1|1|1|0.6666666666666666|12|1|1|23|0|0.4819774451780511|0.1924451868803086|1.777064270015254|-0.7109955259856434|0|0|False|1|1
59308|N-benzyl-8,9-dihydro-7H-purin-6-amine|c1ccc(CNc2ncnc3c2NCN3)cc1|17|227.271|1.8835999999999995|61.870000000000005|5|3|0.1666666666666666|3|3|2|17|0|0.7470150734981099|0.5861987352948111|2.6394991610260767|-0.7529062496108883|1|0|False|1|1
59311|N,N'-ditert-butyl-3-phenylmethoxyhexanediamide|CC(C)(C)NC(=O)CCC(CC(=O)NC(C)(C)C)OCc1ccccc1|26|362.51400000000007|3.571500000000002|67.43|3|2|0.6190476190476191|8|1|1|26|2|0.7427599861050721|0.4736094077593916|2.792156076866537|-0.2881276639987999|1|0|False|1|1
59316|dimethyl-[2-[phenyl(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]sulfanylethyl]azanium;chloride|C[NH+](C)CCSC(c1ccccc1)c1ccc2c(c1)CCCC2|23|326.5290000000002|3.5325000000000024|4.44|1|1|0.4285714285714285|6|3|2|23|2|0.850688452314865|0.4532358423104495|3.5001927864879114|-0.3554823833816522|1|0|False|1|1
59317|N,N-dimethyl-2-[phenyl(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]sulfanylethanamine|CN(C)CCSC(c1ccccc1)c1ccc2c(c1)CCCC2|23|325.52100000000024|4.949600000000005|3.24|2|0|0.4285714285714285|6|3|2|23|2|0.7390926029898726|0.4562072738990969|2.737685094180218|-0.637165241633391|1|0|False|1|1
59318|N'-benzyl-N,N-dimethyl-N'-naphthalen-1-ylethane-1,2-diamine|CN(C)CCN(Cc1ccccc1)c1cccc2ccccc12|23|304.43700000000007|4.408000000000004|6.48|2|0|0.238095238095238|6|3|3|23|0|0.6654349737613623|0.2492731989024429|1.886621747715509|-0.8833859497965301|1|0|False|1|1
59321|bis(2-chloroethyl)-(pyridine-4-carbonylamino)azanium;chloride|O=C(N[NH+](CCCl)CCCl)c1ccncc1|16|263.148|0.0888999999999988|46.43|2|2|0.4|6|1|1|16|0|0.5641411178491995|0.3171930217854067|3.91224078304064|-0.6942489030902438|1|0|False|1|1
59322|N',N'-bis(2-chloroethyl)pyridine-4-carbohydrazide|O=C(NN(CCCl)CCCl)c1ccncc1|16|262.14|1.5059999999999998|45.23|3|1|0.4|6|1|1|16|0|0.6239449108604185|0.3929408806209821|2.735160783040639|-0.8567136810597439|1|0|False|1|1
59337|5-chloro-1-N,3-N-bis(2,4-dichlorophenyl)-4-hydroxybenzene-1,3-dicarboxamide|O=C(Nc1ccc(Cl)cc1Cl)c1cc(Cl)c(O)c(C(=O)Nc2ccc(Cl)cc2Cl)c1|30|504.5840000000002|7.163800000000001|78.43|3|3|0.0|4|3|3|30|0|0.3526289341133533|0.7070221227536947|2.1246841640702723|-1.0311341826155034|0|0|False|1|1
59338|2-chloro-7-ethyl-12,13-dimethoxy-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|CCC1C(=O)Nc2ccc(Cl)cc2C2c3cc(OC)c(OC)cc3CCN12|27|386.8790000000002|4.035400000000004|50.8|4|1|0.3809523809523809|3|4|2|27|4|0.8646235085586189|0.706473024881164|3.2824300878061363|-0.1850920615113222|1|0|False|1|1
59339|12,13-dimethoxy-10-nitro-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one|COc1cc2c(cc1OC)C([N+](=O)[O-])CN1CC(=O)Nc3ccccc3C21|27|369.377|2.3787000000000003|93.94|6|1|0.3157894736842105|3|4|2|27|4|0.659435147448606|0.6984147201221875|3.570610452178606|-0.2653421403336222|1|0|False|1|1
59340|2-[(4-chlorophenyl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline|Clc1ccc(C(c2ccccc2)N2CCc3ccccc3C2)cc1|24|333.8620000000001|5.487700000000006|3.24|1|0|0.1818181818181818|3|4|3|24|2|0.6124512223886539|0.3868344481942301|2.283242050424004|-0.9773077170635044|0|0|False|1|1
59344|6,7-dimethoxy-2-(2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline|COc1cc2c(cc1OC)CN(CCN1CCCCC1)CC2|22|304.4340000000001|2.5478000000000005|24.940000000000005|4|0|0.6666666666666666|5|3|1|22|0|0.8344904513880493|0.3489485565874375|2.0192649437252186|-0.6517509776062135|1|0|False|1|1
59345|N-(1-hydroxypropan-2-yl)-1-(1H-indol-3-ylmethyl)piperidine-4-carboxamide|CC(CO)NC(=O)C1CCN(Cc2c[nH]c3ccccc23)CC1|23|315.4170000000001|1.8769|68.36|3|3|0.5|5|3|2|23|2|0.7889413576872626|0.5856981218933367|2.500150536200884|-1.1653154439257578|1|0|False|1|1
59346|2-chloro-N-(2-ethoxyethyl)-N-phenylacetamide|CCOCCN(C(=O)CCl)c1ccccc1|16|241.718|2.2949|29.54|2|0|0.4166666666666667|6|1|1|16|0|0.565062614915087|0.239395403659396|2.05636078304064|-1.675746129126362|1|0|False|1|1
59347|2-chloro-N-(3-methoxypropyl)-N-phenylacetamide|COCCCN(C(=O)CCl)c1ccccc1|16|241.718|2.2949|29.54|2|0|0.4166666666666667|6|1|1|16|0|0.565062614915087|0.239395403659396|1.9852869368867945|-1.513197540473737|1|0|False|1|1
59348|2-chloro-N-(3-methoxypropyl)-N-(2-methylphenyl)acetamide|COCCCN(C(=O)CCl)c1ccccc1C|17|255.745|2.603320000000001|29.54|2|0|0.4615384615384615|6|1|1|17|0|0.5777073248810063|0.2439207421221765|2.1247461235754166|-1.498912285115929|1|0|False|1|1
59349|N-ethyl-4-[5-[4-(ethylamino)phenoxy]pentoxy]aniline|CCNc1ccc(OCCCCCOc2ccc(NCC)cc2)cc1|25|342.483|5.178300000000005|42.52|4|2|0.4285714285714285|12|2|2|25|0|0.5217090071816374|0.5304872884217285|1.8817970739005627|-0.408563569345424|0|0|True|1|1
59354|N-[8-(4-aminophenoxy)octyl]benzamide|Nc1ccc(OCCCCCCCCNC(=O)c2ccccc2)cc1|25|340.467|4.418200000000003|64.35|3|2|0.3809523809523809|11|2|2|25|0|0.4700217524432946|0.5024319347780224|1.7342406987688437|-0.6855751902466158|1|0|True|1|1
59358|2-[7-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]acetic acid|CSc1ccc(C(=O)c2cc(CC(=O)O)cc3ccoc23)cc1|23|326.373|4.012800000000002|67.51|4|1|0.1111111111111111|5|3|3|23|0|0.566541704166366|0.8384162017698077|2.372304033328863|-0.2577691828256|1|0|False|1|1
59359|1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanone|CC(=O)c1ccc(N2CC=C(c3ccccc3)CC2)cc1|21|277.367|4.182900000000003|20.31|2|0|0.2105263157894736|3|3|2|21|0|0.7842801690261921|0.3003776660105735|1.9633654363211992|-0.6727109514909523|1|0|False|1|1
59361|2-[benzyl-[2-(diethylamino)ethyl]amino]-N-(2-chloro-6-methylphenyl)acetamide|CCN(CC)CCN(CC(=O)Nc1c(C)cccc1Cl)Cc1ccccc1|27|387.9550000000001|4.430920000000003|35.58|3|1|0.4090909090909091|10|2|2|27|0|0.6545572567265913|0.4640918032315272|2.071661994226684|-1.7695760382435854|1|0|False|1|1
59363|2-[benzyl-[2-(diethylamino)ethyl]amino]-N-(2-methylphenyl)acetamide|CCN(CC)CCN(CC(=O)Nc1ccccc1C)Cc1ccccc1|26|353.5100000000001|3.777520000000002|35.58|3|1|0.4090909090909091|10|2|2|26|0|0.7060189023852735|0.4504133657194801|1.9093708616050336|-1.7455037842810308|1|0|False|1|1
59364|2-[butyl-[2-(2-chloro-6-methylanilino)-2-oxoethyl]amino]ethyl-diethylazanium;chloride|CCCCN(CC[NH+](CC)CC)CC(=O)Nc1c(C)cccc1Cl|24|354.946|2.6137200000000007|36.78|2|2|0.631578947368421|11|1|1|24|0|0.6405990617279098|0.2559344469163462|3.17254119559841|-1.5041670792844923|1|0|False|1|1
59365|2-[butyl-[2-(diethylamino)ethyl]amino]-N-(2-chloro-6-methylphenyl)acetamide|CCCCN(CCN(CC)CC)CC(=O)Nc1c(C)cccc1Cl|24|353.938|4.030820000000003|35.58|3|1|0.631578947368421|11|1|1|24|0|0.6519818493584567|0.309326398890937|2.169634901892115|-1.799644388227409|1|0|False|1|1
59366|2-[2-(2-chloro-6-methylanilino)-2-oxoethoxy]ethyl-diethylazanium;chloride|CC[NH+](CC)CCOCC(=O)Nc1c(C)cccc1Cl|20|299.822|1.5282200000000004|42.77|2|2|0.5333333333333333|8|1|1|20|0|0.7150312954430125|0.3220086131397348|3.247106564622208|-1.43835000207009|1|0|False|1|1
59367|N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethoxy]acetamide|CCN(CC)CCOCC(=O)Nc1c(C)cccc1Cl|20|298.814|2.9453200000000006|41.57|3|1|0.5333333333333333|8|1|1|20|0|0.750356075868097|0.3938056314135597|2.0438481030837448|-2.0712220943460915|1|0|False|1|1
59368|2-[[2-(2-chloro-6-methylanilino)-2-oxoethyl]amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCNCC(=O)Nc1c(C)cccc1Cl|20|298.838|1.1012200000000003|45.57|2|3|0.5333333333333333|8|1|1|20|0|0.6295420096934407|0.2935218695041714|3.2530025086781515|-1.3914320192132403|1|0|False|1|1
59369|N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethylamino]acetamide|CCN(CC)CCNCC(=O)Nc1c(C)cccc1Cl|20|297.83000000000004|2.51832|44.370000000000005|3|2|0.5333333333333333|8|1|1|20|0|0.7248256821382318|0.4036716232253225|2.0506679632236047|-2.0085909376872406|1|0|False|1|1
59370|2-[[2-(2-chloro-6-methylanilino)-2-oxoethyl]-ethylamino]ethyl-diethylazanium;chloride|CCN(CC[NH+](CC)CC)CC(=O)Nc1c(C)cccc1Cl|22|326.89200000000005|1.83352|36.78|2|2|0.5882352941176471|9|1|1|22|0|0.7262377266949582|0.2847569284017691|3.230857203340604|-1.623810222516037|1|0|False|1|1
59371|N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethyl-ethylamino]acetamide|CCN(CC)CCN(CC)CC(=O)Nc1c(C)cccc1Cl|22|325.884|3.2506200000000014|35.58|3|1|0.5882352941176471|9|1|1|22|0|0.7567243838714249|0.3467367611624066|2.1276602802636795|-1.7916673785255823|1|0|False|1|1
59372|2-[[2-(2-chloro-6-methylanilino)-2-oxoethyl]-propan-2-ylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(CC(=O)Nc1c(C)cccc1Cl)C(C)C|23|340.9190000000001|2.22202|36.78|2|2|0.6111111111111112|9|1|1|23|0|0.7229483264953692|0.2904565516616447|3.271705281658697|-1.5173418538915788|1|0|False|1|1
59373|N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethyl-propan-2-ylamino]acetamide|CCN(CC)CCN(CC(=O)Nc1c(C)cccc1Cl)C(C)C|23|339.91100000000006|3.639120000000002|35.58|3|1|0.6111111111111112|9|1|1|23|0|0.745729478460773|0.3522664914014429|2.228294859822469|-1.8623375096927093|1|0|False|1|1
59374|2-[[2-(2-chloro-6-methylanilino)-2-oxoethyl]-methylamino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(C)CC(=O)Nc1c(C)cccc1Cl|21|312.865|1.4434200000000004|36.78|2|2|0.5625|8|1|1|21|0|0.762049250620616|0.3134943514798636|3.235229045533384|-1.654485207443277|1|0|False|1|1
59375|N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethyl-methylamino]acetamide|CCN(CC)CCN(C)CC(=O)Nc1c(C)cccc1Cl|21|311.857|2.86052|35.58|3|1|0.5625|8|1|1|21|0|0.8016514199095442|0.3833747212306674|2.0898047540354074|-2.1012498795750862|1|0|False|1|1
59376|2-[[2-(2-chloro-6-methylanilino)-2-oxoethyl]-octylamino]ethyl-diethylazanium;chloride|CCCCCCCCN(CC[NH+](CC)CC)CC(=O)Nc1c(C)cccc1Cl|28|411.0540000000001|4.174120000000003|36.78|2|2|0.6956521739130435|15|1|1|28|0|0.4254945310304648|0.2682487165616808|3.0907572488046737|-1.143150031625493|1|0|False|1|1
59377|N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethyl-octylamino]acetamide|CCCCCCCCN(CCN(CC)CC)CC(=O)Nc1c(C)cccc1Cl|28|410.0460000000001|5.591220000000006|35.58|3|1|0.6956521739130435|15|1|1|28|0|0.3832250439272386|0.3214469557273944|2.242144231053194|-1.396416296433708|0|0|False|1|1
59378|2-[[2-(2-chloro-6-methylanilino)-2-oxoethyl]-(2-phenoxyethyl)amino]ethyl-diethylazanium;chloride|CC[NH+](CC)CCN(CCOc1ccccc1)CC(=O)Nc1c(C)cccc1Cl|29|418.98900000000015|2.892620000000001|46.010000000000005|3|2|0.4347826086956521|12|2|2|29|0|0.5567838311321315|0.491619658990616|2.9705645462867043|-1.4539141514806146|1|0|False|1|1
59379|N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethyl-(2-phenoxyethyl)amino]acetamide|CCN(CC)CCN(CCOc1ccccc1)CC(=O)Nc1c(C)cccc1Cl|29|417.9810000000001|4.309720000000003|44.81|4|1|0.4347826086956521|12|2|2|29|0|0.5585335706634141|0.5629454617215354|2.163347285498711|-1.6984470968126832|1|0|False|1|1
59380|2-[[2-(2-chloro-6-methylanilino)-2-oxoethyl]-propylamino]ethyl-diethylazanium;chloride|CCCN(CC[NH+](CC)CC)CC(=O)Nc1c(C)cccc1Cl|23|340.919|2.2236200000000004|36.78|2|2|0.6111111111111112|10|1|1|23|0|0.6849898955897765|0.2593765556744642|3.21565405868812|-1.6310848361344263|1|0|False|1|1
59381|N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethyl-propylamino]acetamide|CCCN(CCN(CC)CC)CC(=O)Nc1c(C)cccc1Cl|23|339.91099999999994|3.6407200000000017|35.58|3|1|0.6111111111111112|10|1|1|23|0|0.706541413102244|0.3145676754441212|2.164990322424384|-1.9394089845966007|1|0|False|1|1
59382|2-[2-(2-chloro-6-methylanilino)-2-oxoethyl]sulfanylethyl-diethylazanium;chloride|CC[NH+](CC)CCSCC(=O)Nc1c(C)cccc1Cl|20|315.89|2.24482|33.54|2|2|0.5333333333333333|8|1|1|20|0|0.7214505753811905|0.3114105195715971|3.295706564622207|-1.6953991851381396|1|0|False|1|1
59383|N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide|CCN(CC)CCSCC(=O)Nc1c(C)cccc1Cl|20|314.88200000000006|3.661920000000002|32.34|3|1|0.5333333333333333|8|1|1|20|0|0.7431864248357513|0.377354371963344|2.143072159027801|-2.2020315760831406|1|0|False|1|1
59384|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-ethyl-(2-phenoxyethyl)azanium;chloride|CC[NH+](CCOc1ccccc1)CC(=O)Nc1c(C)cccc1Cl|24|347.866|2.570720000000001|42.77|2|2|0.3157894736842105|8|2|2|24|2|0.770416201258123|0.4850175604160217|3.359979313823404|-1.1280832951778248|1|0|False|1|1
59385|N-(2-chloro-6-methylphenyl)-2-[ethyl(2-phenoxyethyl)amino]acetamide|CCN(CCOc1ccccc1)CC(=O)Nc1c(C)cccc1Cl|24|346.85800000000006|3.987820000000003|41.57|3|1|0.3157894736842105|8|2|2|24|0|0.785459043685709|0.5869872926305061|1.908518776840696|-1.910681015432826|1|0|False|1|1
59386|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)azanium;chloride|Cc1cccc(Cl)c1NC(=O)C[NH2+]Cc1ccco1|19|279.747|1.94352|58.85|2|2|0.2142857142857142|5|2|2|19|0|0.8787406670889811|0.4972575470344851|3.0696668922424664|-1.4415230502658578|1|0|False|1|1
59387|N-(2-chloro-6-methylphenyl)-2-(furan-2-ylmethylamino)acetamide|Cc1cccc(Cl)c1NC(=O)CNCc1ccco1|19|278.73900000000003|2.9697200000000006|54.27|3|2|0.2142857142857142|5|2|2|19|0|0.8840072623952618|0.6058302072514776|1.9864412512168244|-2.0903808262878587|1|0|False|1|1
59388|[2-(2-chloro-6-methylanilino)-2-oxoethyl]-(2-methylpropyl)azanium;chloride|Cc1cccc(Cl)c1NC(=O)C[NH2+]CC(C)C|17|255.769|1.80632|45.71|1|2|0.4615384615384615|5|1|1|17|0|0.8282733058696085|0.2691819026272983|3.152105377827178|-1.241205092202135|1|0|False|1|1
59389|N-(2-chloro-6-methylphenyl)-2-(2-methylpropylamino)acetamide|Cc1cccc(Cl)c1NC(=O)CNCC(C)C|17|254.761|2.8325200000000006|41.13|2|2|0.4615384615384615|5|1|1|17|0|0.8484857359283163|0.3177795557520628|1.903441163780356|-1.6386560342258416|1|0|False|1|1
59390|N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide;bromide|Cc1cccc(Cl)c1NC(=O)C[NH+]1CCCC1|17|253.753|1.2656199999999995|33.54|1|2|0.4615384615384615|3|2|1|17|0|0.8358161380836208|0.2273175971022776|3.60078773568671|-1.1992943737211117|1|0|False|1|1
59391|N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ylacetamide|Cc1cccc(Cl)c1NC(=O)CN1CCCC1|17|252.74499999999995|2.6827200000000007|32.34|2|1|0.4615384615384615|3|2|1|17|0|0.8971928657611696|0.2722219482122569|1.6887636972251716|-2.2944130958082893|1|0|False|1|1
59392|diethyl-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanylethyl]azanium;chloride|CC[NH+](CC)CCSCC(=O)Nc1ccccc1C|19|281.44500000000005|1.5914199999999996|33.54|2|2|0.5333333333333333|8|1|1|19|0|0.7096309905457215|0.297176029346258|3.1369917591994074|-1.6834651416207265|1|0|False|1|1
59393|2-[2-(diethylamino)ethylsulfanyl]-N-(2-methylphenyl)acetamide|CCN(CC)CCSCC(=O)Nc1ccccc1C|19|280.43700000000007|3.0085200000000016|32.34|3|1|0.5333333333333333|8|1|1|19|0|0.742990201317488|0.3625978279545013|1.9408617156580448|-2.2167623952470423|1|0|False|1|1
59395|2-[benzyl-[2-(diethylamino)ethyl]amino]-N-(2,6-dimethylphenyl)acetamide|CCN(CC)CCN(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1|27|367.53700000000015|4.085940000000003|35.58|3|1|0.4347826086956521|10|2|2|27|0|0.6870434537702993|0.4564354886056929|2.0331860832955115|-1.5241586879172522|1|0|False|1|1
59396|2-(2-chlorophenyl)-5-naphthalen-1-yl-1,3,4-oxadiazole|Clc1ccccc1-c1nnc(-c2cccc3ccccc23)o1|22|306.752|5.210200000000003|38.92|3|0|0.0|2|4|4|22|0|0.5100368855131274|0.3991143010069676|1.8576130613287685|-1.064317074510018|0|0|False|1|1
59397|5-methyl-N-naphthalen-1-yl-1,3,4-oxadiazol-2-amine|Cc1nnc(Nc2cccc3ccccc23)o1|17|225.251|3.274820000000001|50.95|4|1|0.0769230769230769|2|3|3|17|0|0.7267495105406477|0.6103215963875617|2.0444336587636336|-1.3886778717737762|1|0|False|1|1
59400|N-[(3-phenyl-2H-1,3,4-oxadiazol-5-yl)methyl]butan-1-amine;chloride|CCCCNCC1=NN(c2ccccc2)CO1|17|233.315|2.1839000000000004|36.86|4|1|0.4615384615384615|6|2|1|17|0|0.765144938862188|0.424901524177559|2.789788735686709|-0.994231618299735|1|0|False|1|1
59401|N-[(3-phenyl-2H-1,3,4-oxadiazol-5-yl)methyl]butan-1-amine|CCCCNCC1=NN(c2ccccc2)CO1|17|233.315|2.1839000000000004|36.86|4|1|0.4615384615384615|6|2|1|17|0|0.765144938862188|0.424901524177559|2.789788735686709|-0.994231618299735|1|0|False|1|1
59402|2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,3,4-oxadiazole;chloride|Clc1ccc(C2NN=C(CCCN3CCCC3)O2)cc1|20|293.79799999999994|3.1479000000000017|36.86|4|1|0.5333333333333333|5|3|1|20|2|0.9059595120507952|0.4539460932409844|3.175583664224746|-1.0949230810005104|1|0|False|1|1
59403|2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,3,4-oxadiazole|Clc1ccc(C2NN=C(CCCN3CCCC3)O2)cc1|20|293.79799999999994|3.1479000000000017|36.86|4|1|0.5333333333333333|5|3|1|20|2|0.9059595120507952|0.4539460932409844|3.175583664224746|-1.0949230810005104|1|0|False|1|1
59404|N,N-diethyl-2-[2-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]ethanamine;chloride|CCN(CC)CCC1=NNC(c2ccc(OC)cc2)O1|20|277.36800000000005|2.359|46.09|5|1|0.5333333333333333|7|2|1|20|2|0.8308275114819701|0.4894211749502932|3.272476356189338|-0.790295253750595|1|0|False|1|1
59405|N,N-diethyl-2-[2-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]ethanamine|CCN(CC)CCC1=NNC(c2ccc(OC)cc2)O1|20|277.36800000000005|2.359|46.09|5|1|0.5333333333333333|7|2|1|20|2|0.8308275114819701|0.4894211749502932|3.272476356189338|-0.790295253750595|1|0|False|1|1
59406|N,N-diethyl-2-(2-phenyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)ethanamine;chloride|CCN(CC)CCC1=NNC(c2ccccc2)O1|18|247.34200000000004|2.3504000000000005|36.86|4|1|0.5|6|2|1|18|2|0.8380725452233061|0.4322583736725918|3.31369157383435|-0.8896095150775499|1|0|False|1|1
59407|N,N-diethyl-2-(2-phenyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)ethanamine|CCN(CC)CCC1=NNC(c2ccccc2)O1|18|247.34200000000004|2.3504000000000005|36.86|4|1|0.5|6|2|1|18|2|0.8380725452233061|0.4322583736725918|3.31369157383435|-0.8896095150775499|1|0|False|1|1
59408|N,N-diethyl-2-[2-(4-methylphenyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]ethanamine;chloride|CCN(CC)CCC1=NNC(c2ccc(C)cc2)O1|19|261.369|2.6588200000000013|36.86|4|1|0.5333333333333333|6|2|1|19|2|0.8550617140345893|0.4404012122953105|3.332262270854132|-0.9638342289776262|1|0|False|1|1
59409|N,N-diethyl-2-[2-(4-methylphenyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]ethanamine|CCN(CC)CCC1=NNC(c2ccc(C)cc2)O1|19|261.369|2.6588200000000013|36.86|4|1|0.5333333333333333|6|2|1|19|2|0.8550617140345893|0.4404012122953105|3.332262270854132|-0.9638342289776262|1|0|False|1|1
59410|N-ethyl-N-[(2-phenyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)methyl]ethanamine;chloride|CCN(CC)CC1=NNC(c2ccccc2)O1|17|233.31500000000003|1.9603|36.86|4|1|0.4615384615384615|5|2|1|17|2|0.844354270702672|0.4199319510623207|3.2971241268572467|-0.9296155154576412|1|0|False|1|1
59411|N-ethyl-N-[(2-phenyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)methyl]ethanamine|CCN(CC)CC1=NNC(c2ccccc2)O1|17|233.31500000000003|1.9603|36.86|4|1|0.4615384615384615|5|2|1|17|2|0.844354270702672|0.4199319510623207|3.2971241268572467|-0.9296155154576412|1|0|False|1|1
59412|3-[2-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-N,N-diethylpropan-1-amine;chloride|CCN(CC)CCCC1=NNC(c2ccc(Cl)cc2)O1|20|295.814|3.393900000000002|36.86|4|1|0.5333333333333333|7|2|1|20|2|0.8375390983652472|0.4584867875974662|3.3045727124646422|-1.0858145619930952|1|0|False|1|1
59413|3-[2-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-N,N-diethylpropan-1-amine|CCN(CC)CCCC1=NNC(c2ccc(Cl)cc2)O1|20|295.814|3.393900000000002|36.86|4|1|0.5333333333333333|7|2|1|20|2|0.8375390983652472|0.4584867875974662|3.3045727124646422|-1.0858145619930952|1|0|False|1|1
59414|diethyl-[3-(3-phenyl-2H-oxadiazol-5-yl)propyl]azanium;chloride|CC[NH+](CC)CCCC1=CN(c2ccccc2)NO1|19|262.37700000000007|1.4890999999999996|28.94|3|2|0.4666666666666667|7|2|1|19|0|0.779883448925985|0.3554084152417986|3.9857524400280138|0.0948079318533737|1|0|False|1|1
59415|N,N-diethyl-3-(3-phenyl-2H-oxadiazol-5-yl)propan-1-amine|CCN(CC)CCCC1=CN(c2ccccc2)NO1|19|261.3690000000001|2.906200000000001|27.74|4|1|0.4666666666666667|7|2|1|19|0|0.8165066336515386|0.4110022225541144|2.7738313211468952|-0.5648032445487313|1|0|False|1|1
59417|N-methyl-N-[(3-phenyl-2H-oxadiazol-5-yl)methyl]propan-2-amine|CC(C)N(C)CC1=CN(c2ccccc2)NO1|17|233.31500000000003|2.1244|27.74|4|1|0.3846153846153846|4|2|1|17|0|0.8618490288956165|0.383289800662718|2.947814658763633|-0.6814974417637294|1|0|False|1|1
59419|3-naphthalen-1-yl-5-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,2,4-oxadiazole|c1ccc2c(C3N=C(CCCN4CCCC4)ON3)cccc2c1|23|309.41299999999995|3.647700000000002|36.86|4|1|0.4210526315789473|5|4|2|23|2|0.9157744827607484|0.653838189656086|3.184905051251051|-0.7110520385892392|1|0|False|1|1
59420|2-(2-hexylimidazol-1-yl)oxy-2-oxoacetic acid|CCCCCCc1nccn1OC(=O)C(=O)O|17|240.259|1.0457|81.42|5|1|0.5454545454545454|6|1|1|17|0|0.5932706221592896|0.5003198488935523|2.756384094115516|-0.2589473979401647|1|0|False|1|1
59427|2-[(2-chloroacetyl)-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid|Cc1ccc(S(=O)(=O)N(C(=O)CCl)C(Cc2ccccc2)C(=O)O)cc1|26|395.8640000000001|2.44702|91.75|4|1|0.2222222222222222|7|2|2|26|2|0.7268036468167345|0.8028161045356711|2.7200066665585343|-0.6527488389619385|1|0|False|1|1
59435|N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-phenylmethanamine|Clc1ccc2nc(CNCc3ccccc3)[nH]c2c1|19|271.75100000000003|3.506100000000001|40.71|2|2|0.1333333333333333|4|3|3|19|0|0.7623887685256754|0.4912468482367496|1.864955262205836|-1.8273413845616897|1|0|False|1|1
59436|2-(2-tert-butylbenzimidazol-1-yl)-N,N-diethylethanamine|CCN(CC)CCn1c(C(C)(C)C)nc2ccccc21|20|273.42400000000004|3.675600000000003|21.06|3|0|0.5882352941176471|5|2|2|20|0|0.8284196666513307|0.3985818507238361|2.1740875436431857|-1.6456329173339452|1|0|False|1|1
59438|N,N-bis[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]butan-1-amine|CCCCN(Cc1nc2cc(Cl)c(Cl)cc2[nH]1)Cc1nc2cc(Cl)c(Cl)cc2[nH]1|29|471.2190000000002|6.855100000000004|60.6|3|2|0.3|7|4|4|29|0|0.3099054419672367|0.699820958549843|2.658300005948993|-1.1828451683404864|0|1|False|1|1
59439|2-tert-butyl-4,5,6-trichloro-1H-benzimidazole|CC(C)(C)c1nc2c(Cl)c(Cl)c(Cl)cc2[nH]1|16|277.582|4.8206000000000016|28.68|1|1|0.3636363636363636|0|2|2|16|0|0.6871263811659206|0.266647009554784|2.721096826996684|-0.7398298709958187|1|0|False|1|1
59440|2-[6-chloro-2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethyl-diethylazanium;chloride|CC[NH+](CC)CCn1c(Cc2ccc(OC)cc2)nc2ccc(Cl)cc21|26|372.9200000000001|3.2138000000000027|31.49|3|1|0.3809523809523809|8|3|3|26|0|0.6579690401089922|0.613705147643817|3.0148421713763423|-1.14027076633315|1|0|False|1|1
59441|2-[6-chloro-2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylethanamine|CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2ccc(Cl)cc21|26|371.9120000000001|4.630900000000005|30.29|4|0|0.3809523809523809|8|3|3|26|0|0.5778945367862882|0.5940933246926191|2.128935310669484|-1.6182414615262268|1|0|False|1|1
59442|6-chloro-2-[(4-methoxyphenyl)methyl]-1H-benzimidazol-3-ium;chloride|COc1ccc(Cc2[nH]c3cc(Cl)ccc3[nH+]2)cc1|19|273.743|3.234800000000001|39.16|1|1|0.1333333333333333|3|3|3|19|0|0.7817648412599869|0.3802185494200543|3.106123908559482|-0.5699432255234684|1|0|False|1|1
59443|6-chloro-2-[(4-methoxyphenyl)methyl]-1H-benzimidazole|COc1ccc(Cc2nc3ccc(Cl)cc3[nH]2)cc1|19|272.735|3.8157000000000014|37.91|2|1|0.1333333333333333|3|3|3|19|0|0.7871080834728831|0.4526407125499726|1.82862740506298|-1.3293146055372582|1|0|False|1|1
59445|N-(1H-benzimidazol-2-ylmethyl)cyclohexanamine|c1ccc2[nH]c(CNC3CCCCC3)nc2c1|17|229.327|2.9852000000000016|40.71|2|2|0.5|3|3|2|17|0|0.8491219893577177|0.4039286116697702|1.965386943831508|-1.2705677904980648|1|0|False|1|1
59446|5,6-dichloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole|FC(F)(F)C(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1|18|305.0330000000001|4.5238000000000005|28.68|1|1|0.2222222222222222|1|2|2|18|0|0.7707873906381474|0.2866041701700405|2.7145866207545986|-1.071359608067017|1|0|False|1|1
59448|2-(3H-benzimidazol-1-ium-1-ylmethoxy)-N,N-diethylethanamine|CCN(CC)CCOC[n+]1c[nH]c2ccccc21|18|248.35|1.7713|32.14|2|1|0.5|7|2|2|18|0|0.5980577955040435|0.4104424027621418|2.9218731182996063|-0.3765364283200891|1|0|False|1|1
59449|2-[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-1-ium-1-yl]ethyl-diethylazanium;dichloride|CC[NH+](CC)CC[n+]1c(Cc2ccc(OC)c(OC)c2)[nH]c2ccccc21|27|369.50900000000007|1.9881000000000009|42.57|2|2|0.4090909090909091|9|3|3|27|0|0.5666678313643676|0.4791637486183956|3.4133663214783816|0.1013727416840444|1|0|False|1|1
59450|2-[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-1-ium-1-yl]-N,N-diethylethanamine|CCN(CC)CC[n+]1c(Cc2ccc(OC)c(OC)c2)[nH]c2ccccc21|27|368.501|3.4052000000000016|41.370000000000005|3|1|0.4090909090909091|9|3|3|27|0|0.5886949794540548|0.5831578247296093|2.6298286591407205|-0.2497287413792888|1|0|False|1|1
59451|N,N-diethyl-2-[2-[(3-methoxyphenyl)methyl]benzimidazol-1-yl]ethanamine|CCN(CC)CCn1c(Cc2cccc(OC)c2)nc2ccccc21|25|337.46700000000004|3.977500000000004|30.29|4|0|0.3809523809523809|8|3|3|25|0|0.6227713492785226|0.5754389610784078|2.050964697715104|-1.5778062181741563|1|0|False|1|1
59452|6-chloro-5-[[6-chloro-2-(trifluoromethyl)-1H-benzimidazol-5-yl]disulfanyl]-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2cc(SSc3cc4nc(C(F)(F)F)[nH]c4cc3Cl)c(Cl)cc2[nH]1|30|503.28000000000014|7.583000000000001|57.36|4|2|0.125|3|4|4|30|0|0.223607713285796|0.7322804783459429|3.341879286021493|-0.6704405511253769|0|1|False|1|1
59453|2-(trifluoromethyl)-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazole|FC(F)(F)c1nc2ccc(SSc3ccc4nc(C(F)(F)F)[nH]c4c3)cc2[nH]1|28|434.3900000000001|6.276200000000002|57.36|4|2|0.125|3|4|4|28|0|0.2945293657848857|0.735501441932764|3.073575591999941|-0.6598023963114323|0|1|False|1|1
59454|2-(dodecylsulfanylmethyl)-1H-benzimidazol-3-ium;chloride|CCCCCCCCCCCCSCc1[nH]c2ccccc2[nH+]1|23|333.565|6.136100000000007|29.93|1|1|0.65|13|2|2|23|0|0.4385811677008756|0.277486867839569|3.158234343109581|-0.3641634056668304|0|0|False|1|1
59455|2-(dodecylsulfanylmethyl)-1H-benzimidazole|CCCCCCCCCCCCSCc1nc2ccccc2[nH]1|23|332.557|6.717000000000007|28.68|2|1|0.65|13|2|2|23|0|0.4125021973389138|0.3272926869401298|2.120367374783788|-1.1018990296386133|0|0|False|1|1
59456|2-[(4-ethoxyphenyl)methyl]-6-nitro-1H-benzimidazole|CCOc1ccc(Cc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1|22|297.314|3.460600000000001|81.05000000000001|4|1|0.1875|5|3|3|22|0|0.5773134135596691|0.8165682645020749|2.029947533010933|-1.6183263216196275|1|0|False|1|1
59458|N-(1H-benzimidazol-2-ylmethyl)heptan-1-amine|CCCCCCCNCc1nc2ccccc2[nH]1|18|245.37000000000003|3.622900000000001|40.71|2|2|0.5333333333333333|8|2|2|18|0|0.6972921532408333|0.4334742880449299|1.935654032668257|-1.0965876207889276|1|0|False|1|1
59460|1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)-N-methylmethanamine|CN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1|22|291.358|3.071200000000001|60.6|3|2|0.1764705882352941|4|4|4|22|0|0.6072306327579398|0.59787487418575|2.158945842393857|-1.2401850099555956|1|0|False|1|1
59461|N,N-dimethyl-4-(1-phenylindol-3-yl)butan-1-amine|CN(C)CCCCc1cn(-c2ccccc2)c2ccccc12|22|292.42600000000004|4.514800000000004|8.17|2|0|0.3|6|3|3|22|0|0.6066377396110301|0.2917541376615051|1.9701305687252173|-0.7602644602415953|1|0|False|1|1
59462|3-(dimethylamino)-1-(1-methylindol-3-yl)-1-phenylpropan-1-ol|CN(C)CCC(O)(c1ccccc1)c1cn(C)c2ccccc12|23|308.425|3.3659000000000026|28.4|3|1|0.3|5|3|3|23|2|0.7826363482466899|0.5792960806651458|2.794235743301476|-0.3465995303438129|1|0|False|1|1
59463|N-[2-(diethylamino)-2-oxoethyl]-N-(2-methylphenyl)benzamide|CCN(CC)C(=O)CN(C(=O)c1ccccc1)c1ccccc1C|24|324.42400000000004|3.510220000000002|40.620000000000005|2|0|0.3|6|2|2|24|0|0.8156600087983502|0.4042463129373805|1.9826539291335337|-1.5420252438314088|1|0|False|1|1
59465|1-(1-methyl-2-phenylindol-3-yl)-2-piperidin-1-ylethanol|Cn1c(-c2ccccc2)c(C(O)CN2CCCCC2)c2ccccc21|25|334.463|4.364600000000004|28.4|3|1|0.3636363636363636|4|4|3|25|2|0.7675240424550301|0.5822855242953773|2.629269164840995|-0.5158323026076319|1|0|False|1|1
59466|4-[5-(4-phenoxyphenoxy)pentoxy]aniline|Nc1ccc(OCCCCCOc2ccc(Oc3ccccc3)cc2)cc1|27|363.457|5.689200000000005|53.71000000000001|4|1|0.217391304347826|10|3|3|27|0|0.3713051830578436|0.6440549285985828|1.763854615684174|-0.3329867064273888|0|0|True|1|1
59467|N,N-dimethyl-2-[phenyl-(4-phenylsulfanylphenyl)methyl]sulfanylethanamine|CN(C)CCSC(c1ccccc1)c1ccc(Sc2ccccc2)cc1|26|379.5940000000001|6.222000000000006|3.24|3|0|0.217391304347826|8|3|3|26|2|0.4571161701734811|0.6206454913659297|2.660213734472088|-0.7982639976912271|0|0|False|1|1
59471|[1-(2-methoxyphenyl)propan-2-yl-methylamino]-dimethylazanium;chloride|COc1ccccc1CC(C)N(C)[NH+](C)C|16|223.34|0.6175000000000006|16.91|2|1|0.5384615384615384|5|1|1|16|2|0.7369851422548279|0.2379124200761945|3.5001281115628604|-0.3713920575705312|1|0|False|1|1
59472|1-[1-(2-methoxyphenyl)propan-2-yl]-1,2,2-trimethylhydrazine|COc1ccccc1CC(C)N(C)N(C)C|16|222.332|2.0346|15.71|3|0|0.5384615384615384|5|1|1|16|2|0.7090257042653666|0.2473939114225984|2.825881599934954|-0.4606595233552812|1|0|False|1|1
59473|2-(2,5-dihydro-1,3-oxazol-2-yl)-1-methyl-1-naphthalen-1-ylhydrazine|CN(NC1N=CCO1)c1cccc2ccccc12|18|241.294|2.1652|36.86|4|1|0.2142857142857142|3|3|2|18|2|0.836645465406014|0.5553340808281678|3.441652894589067|-0.4179077904779555|1|0|False|1|1
59474|[(3,4-diethoxyphenyl)methylideneamino]-trimethylazanium;iodide|CCOc1ccc(C=N[N+](C)(C)C)cc1OCC|18|251.35|2.5241000000000007|30.82|3|0|0.5|6|1|1|18|0|0.4417271466261429|0.300467664094692|2.6265127572321045|-0.4662041038626444|1|0|False|1|1
59475|[(3,4-diethoxyphenyl)methylideneamino]-trimethylazanium|CCOc1ccc(C=N[N+](C)(C)C)cc1OCC|18|251.35|2.5241000000000007|30.82|3|0|0.5|6|1|1|18|0|0.4417271466261429|0.300467664094692|2.6265127572321045|-0.4662041038626444|1|0|False|1|1
59476|amino-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium;chloride|COc1ccc(C[N+](C)(C)N)cc1OC|15|211.285|1.1539|44.48|3|1|0.4545454545454545|4|1|1|15|0|0.4614650109358945|0.3565685970500376|2.407198118803917|0.2231247256961933|1|0|False|1|1
59477|amino-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium|COc1ccc(C[N+](C)(C)N)cc1OC|15|211.285|1.1539|44.48|3|1|0.4545454545454545|4|1|1|15|0|0.4614650109358945|0.3565685970500376|2.407198118803917|0.2231247256961933|1|0|False|1|1
59480|[(2-hydroxy-3-methoxyphenyl)methylideneamino]-trimethylazanium;iodide|COc1cccc(C=N[N+](C)(C)C)c1O|15|209.269|1.4408999999999998|41.82|3|1|0.3636363636363636|3|1|1|15|0|0.4647522824059618|0.3341719653166402|2.946938503419302|-0.0865078037299066|1|0|True|1|1
59481|[(2-hydroxy-3-methoxyphenyl)methylideneamino]-trimethylazanium|COc1cccc(C=N[N+](C)(C)C)c1O|15|209.269|1.4408999999999998|41.82|3|1|0.3636363636363636|3|1|1|15|0|0.4647522824059618|0.3341719653166402|2.946938503419302|-0.0865078037299066|1|0|True|1|1
59482|[1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium;iodide|CC(=N[N+](C)(C)C)c1ccc(C)c(C)c1|15|205.325|2.733640000000001|12.36|1|0|0.4615384615384615|2|1|1|15|0|0.3997782774773523|0.1357361320200101|2.650563888034686|-0.6811059462025935|1|0|False|1|1
59483|[1-(3,4-dimethylphenyl)ethylideneamino]-trimethylazanium|CC(=N[N+](C)(C)C)c1ccc(C)c(C)c1|15|205.325|2.733640000000001|12.36|1|0|0.4615384615384615|2|1|1|15|0|0.3997782774773523|0.1357361320200101|2.650563888034686|-0.6811059462025935|1|0|False|1|1
59484|[(4-hydroxy-3-methoxyphenyl)methylideneamino]-trimethylazanium;iodide|COc1cc(C=N[N+](C)(C)C)ccc1O|15|209.269|1.4408999999999998|41.82|3|1|0.3636363636363636|3|1|1|15|0|0.4647522824059619|0.3341719653166402|2.843075041880839|0.36611680111476|1|0|True|1|1
59485|[(4-hydroxy-3-methoxyphenyl)methylideneamino]-trimethylazanium|COc1cc(C=N[N+](C)(C)C)ccc1O|15|209.269|1.4408999999999998|41.82|3|1|0.3636363636363636|3|1|1|15|0|0.4647522824059619|0.3341719653166402|2.843075041880839|0.36611680111476|1|0|True|1|1
59497|diethyl-methyl-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]azanium;iodide|CC[N+](C)(CC)CCOc1cc(C)ccc1C(C)C|19|264.433|3.983620000000004|9.23|1|0|0.6470588235294118|7|1|1|19|0|0.676795753694697|0.1582524522136498|2.5006860475969166|-0.323741202740121|1|0|False|1|1
59498|diethyl-methyl-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]azanium|CC[N+](C)(CC)CCOc1cc(C)ccc1C(C)C|19|264.433|3.983620000000004|9.23|1|0|0.6470588235294118|7|1|1|19|0|0.676795753694697|0.1582524522136498|2.5006860475969166|-0.323741202740121|1|0|False|1|1
59499|diethyl-methyl-[2-oxo-2-(9H-xanthen-9-ylamino)ethyl]azanium;bromide|CC[N+](C)(CC)CC(=O)NC1c2ccccc2Oc2ccccc21|24|325.4320000000001|3.484300000000002|38.33|2|1|0.35|5|3|2|24|0|0.8548012082682312|0.4713518529077794|2.764223301727576|-0.1878275365099249|1|0|False|1|1
59500|diethyl-methyl-[2-oxo-2-(9H-xanthen-9-ylamino)ethyl]azanium|CC[N+](C)(CC)CC(=O)NC1c2ccccc2Oc2ccccc21|24|325.4320000000001|3.484300000000002|38.33|2|1|0.35|5|3|2|24|0|0.8548012082682312|0.4713518529077794|2.764223301727576|-0.1878275365099249|1|0|False|1|1
59501|2-(2,2-diphenylethoxy)ethyl-methyl-di(propan-2-yl)azanium;iodide|CC(C)[N+](C)(CCOCC(c1ccccc1)c1ccccc1)C(C)C|25|340.53100000000006|5.098500000000006|9.23|1|0|0.4782608695652174|9|2|2|25|0|0.4557729629541504|0.2082310456614378|2.5485457416711483|0.1564405936186652|0|0|False|1|1
59502|2-(2,2-diphenylethoxy)ethyl-methyl-di(propan-2-yl)azanium|CC(C)[N+](C)(CCOCC(c1ccccc1)c1ccccc1)C(C)C|25|340.53100000000006|5.098500000000006|9.23|1|0|0.4782608695652174|9|2|2|25|0|0.4557729629541504|0.2082310456614378|2.5485457416711483|0.1564405936186652|0|0|False|1|1
59503|2-benzhydryloxyethyl-methyl-di(propan-2-yl)azanium;iodide|CC(C)[N+](C)(CCOC(c1ccccc1)c1ccccc1)C(C)C|24|326.5040000000001|5.056000000000005|9.23|1|0|0.4545454545454545|8|2|2|24|0|0.6164093230262013|0.2310289527864149|2.510934296527332|0.1029403935323167|0|0|False|1|1
59504|2-benzhydryloxyethyl-methyl-di(propan-2-yl)azanium|CC(C)[N+](C)(CCOC(c1ccccc1)c1ccccc1)C(C)C|24|326.5040000000001|5.056000000000005|9.23|1|0|0.4545454545454545|8|2|2|24|0|0.6164093230262013|0.2310289527864149|2.510934296527332|0.1029403935323167|0|0|False|1|1
59505|2-(3,3-diphenylpropoxy)ethyl-methyl-di(propan-2-yl)azanium;iodide|CC(C)[N+](C)(CCOCCC(c1ccccc1)c1ccccc1)C(C)C|26|354.55800000000005|5.488600000000006|9.23|1|0|0.5|10|2|2|26|0|0.4048847118689025|0.188288396475204|2.542053304005284|0.041921895710023|0|0|False|1|1
59506|2-(3,3-diphenylpropoxy)ethyl-methyl-di(propan-2-yl)azanium|CC(C)[N+](C)(CCOCCC(c1ccccc1)c1ccccc1)C(C)C|26|354.55800000000005|5.488600000000006|9.23|1|0|0.5|10|2|2|26|0|0.4048847118689025|0.188288396475204|2.542053304005284|0.041921895710023|0|0|False|1|1
59509|dodecyl-dimethyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium;bromide|CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)c1ccc([N+](=O)[O-])cc1|30|420.61800000000005|5.712000000000006|72.24|3|1|0.7083333333333334|17|1|1|30|0|0.1517420702419775|0.3756249870325928|2.361436670100828|-0.5619696784019599|0|0|False|1|1
59510|dodecyl-dimethyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium|CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)c1ccc([N+](=O)[O-])cc1|30|420.61800000000005|5.712000000000006|72.24|3|1|0.7083333333333334|17|1|1|30|0|0.1517420702419775|0.3756249870325928|2.361436670100828|-0.5619696784019599|0|0|False|1|1
59511|methoxy-dimethyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium;iodide|CO[N+](C)(C)CCOC(=O)C1c2ccccc2Oc2ccccc21|24|328.38800000000003|3.105200000000001|44.760000000000005|4|0|0.3157894736842105|5|3|2|24|0|0.4805460643271431|0.5861402945627647|2.746834161456082|-0.0348514721517708|1|0|False|1|1
59512|methoxy-dimethyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium|CO[N+](C)(C)CCOC(=O)C1c2ccccc2Oc2ccccc21|24|328.38800000000003|3.105200000000001|44.760000000000005|4|0|0.3157894736842105|5|3|2|24|0|0.4805460643271431|0.5861402945627647|2.746834161456082|-0.0348514721517708|1|0|False|1|1
59513|2-hydroxyethyl-dimethyl-(2-phenothiazin-10-ylethyl)azanium;iodide|C[N+](C)(CCO)CCN1c2ccccc2Sc2ccccc21|22|315.46200000000005|3.358000000000001|23.47|3|1|0.3333333333333333|5|3|2|22|0|0.8559992323362738|0.508278568254216|2.5661101703735696|-0.3580899700079046|1|0|True|1|1
59514|2-hydroxyethyl-dimethyl-(2-phenothiazin-10-ylethyl)azanium|C[N+](C)(CCO)CCN1c2ccccc2Sc2ccccc21|22|315.46200000000005|3.358000000000001|23.47|3|1|0.3333333333333333|5|3|2|22|0|0.8559992323362738|0.508278568254216|2.5661101703735696|-0.3580899700079046|1|0|True|1|1
59515|2-benzhydryloxyethyl(triethyl)azanium;bromide|CC[N+](CC)(CC)CCOC(c1ccccc1)c1ccccc1|23|312.47700000000003|4.669100000000005|9.23|1|0|0.4285714285714285|9|2|2|23|0|0.6114592318696401|0.2024552152530138|2.392738374372435|-0.1109421078383869|1|0|False|1|1
59516|[2-(hydroxymethyl)-2-phenylbutyl]-trimethylazanium;iodide|CCC(CO)(C[N+](C)(C)C)c1ccccc1|16|222.352|2.0329|20.23|1|1|0.5714285714285714|5|1|1|16|2|0.7558775236946542|0.2119086265792888|3.2019431383964925|0.1722426802780062|1|0|False|1|1
59517|[2-(hydroxymethyl)-2-phenylbutyl]-trimethylazanium|CCC(CO)(C[N+](C)(C)C)c1ccccc1|16|222.352|2.0329|20.23|1|1|0.5714285714285714|5|1|1|16|2|0.7558775236946542|0.2119086265792888|3.2019431383964925|0.1722426802780062|1|0|False|1|1
59518|[2-(dimethylcarbamoyloxy)-5-ethylphenyl]-trimethylazanium;iodide|CCc1ccc(OC(=O)N(C)C)c([N+](C)(C)C)c1|18|251.35|2.506100000000001|29.54|2|0|0.5|3|1|1|18|0|0.7724990900338997|0.2227023369247501|2.737727373618755|-0.3848449234191944|1|0|False|1|1
59519|[2-(dimethylcarbamoyloxy)-5-ethylphenyl]-trimethylazanium|CCc1ccc(OC(=O)N(C)C)c([N+](C)(C)C)c1|18|251.35|2.506100000000001|29.54|2|0|0.5|3|1|1|18|0|0.7724990900338997|0.2227023369247501|2.737727373618755|-0.3848449234191944|1|0|False|1|1
59522|2-(4-acetamidophenyl)sulfanylethyl-diethyl-methylazanium;iodide|CC[N+](C)(CC)CCSc1ccc(NC(C)=O)cc1|19|281.445|3.2235000000000014|29.1|2|1|0.5333333333333333|7|1|1|19|0|0.6139649506076592|0.2990846508210766|2.4866237955955235|-1.0536351002558004|1|0|False|1|1
59523|2-(4-acetamidophenyl)sulfanylethyl-diethyl-methylazanium|CC[N+](C)(CC)CCSc1ccc(NC(C)=O)cc1|19|281.445|3.2235000000000014|29.1|2|1|0.5333333333333333|7|1|1|19|0|0.6139649506076592|0.2990846508210766|2.4866237955955235|-1.0536351002558004|1|0|False|1|1
59526|2,1,3-benzothiadiazol-5-yl-dimethyl-(octoxymethyl)azanium;iodide|CCCCCCCCOC[N+](C)(C)c1ccc2nsnc2c1|22|322.49800000000005|4.592800000000005|35.010000000000005|4|0|0.6470588235294118|10|2|2|22|0|0.3643471613283293|0.4245161611707992|3.043184895648295|-0.4644109014863455|1|0|False|1|1
59527|2,1,3-benzothiadiazol-5-yl-dimethyl-(octoxymethyl)azanium|CCCCCCCCOC[N+](C)(C)c1ccc2nsnc2c1|22|322.49800000000005|4.592800000000005|35.010000000000005|4|0|0.6470588235294118|10|2|2|22|0|0.3643471613283293|0.4245161611707992|3.043184895648295|-0.4644109014863455|1|0|False|1|1
59530|benzyl-bis(2-hydroxyethyl)-undecylazanium;chloride|CCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1|25|350.567|4.518800000000004|40.46|2|2|0.7272727272727273|16|1|1|25|0|0.3398580112177005|0.26237124607697|2.510151236176643|0.276888378569604|1|0|False|1|1
59531|benzyl-bis(2-hydroxyethyl)-undecylazanium|CCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1|25|350.567|4.518800000000004|40.46|2|2|0.7272727272727273|16|1|1|25|0|0.3398580112177005|0.26237124607697|2.510151236176643|0.276888378569604|1|0|False|1|1
59532|2-[benzyl(pyridin-2-yl)amino]ethyl-trimethylazanium;iodide|C[N+](C)(C)CCN(Cc1ccccc1)c1ccccn1|20|270.40000000000003|2.7944000000000004|16.130000000000003|2|0|0.3529411764705882|6|2|2|20|0|0.7504125011577902|0.307157194644667|2.301773285269979|-0.726212800475295|1|0|False|1|1
59533|2-[benzyl(pyridin-2-yl)amino]ethyl-trimethylazanium|C[N+](C)(C)CCN(Cc1ccccc1)c1ccccn1|20|270.40000000000003|2.7944000000000004|16.130000000000003|2|0|0.3529411764705882|6|2|2|20|0|0.7504125011577902|0.307157194644667|2.301773285269979|-0.726212800475295|1|0|False|1|1
59538|[2-[(1-butyl-3,6-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-2-oxoethyl]-trimethylazanium;bromide|CCCCn1c(C)c(NC(=O)C[N+](C)(C)C)c(=O)n(C)c1=O|22|311.406|0.300220000000001|73.1|5|1|0.6666666666666666|6|1|1|22|0|0.7680805475802743|0.5311523957519766|2.712257770142221|-0.8703178673669818|1|0|False|1|1
59539|[2-[(1-butyl-3,6-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-2-oxoethyl]-trimethylazanium|CCCCn1c(C)c(NC(=O)C[N+](C)(C)C)c(=O)n(C)c1=O|22|311.406|0.300220000000001|73.1|5|1|0.6666666666666666|6|1|1|22|0|0.7680805475802743|0.5311523957519766|2.712257770142221|-0.8703178673669818|1|0|False|1|1
59542|2-(benzenesulfonyl)acetic acid;2-[bis(2-hydroxyethyl)amino]ethanol|O=C(O)CS(=O)(=O)c1ccccc1|13|200.21500000000003|0.5449000000000002|71.44|3|1|0.125|3|1|1|13|0|0.7727521874612316|0.3616170467714164|1.729906563195641|-1.1976572247693846|1|0|False|1|1
59543|2-(benzenesulfonyl)acetic acid|O=C(O)CS(=O)(=O)c1ccccc1|13|200.21500000000003|0.5449000000000002|71.44|3|1|0.125|3|1|1|13|0|0.7727521874612316|0.3616170467714164|1.729906563195641|-1.1976572247693846|1|0|False|1|1
59546|2-(4-nitrophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium|O=C([O-])CSc1ccc([N+](=O)[O-])cc1|14|212.206|0.4367999999999997|83.27|5|0|0.125|4|1|1|14|0|0.4104340262491083|0.3883281142339251|2.5694016383237166|-1.6989938936294289|1|0|False|1|1
59547|2-(4-nitrophenyl)sulfanylacetic acid|O=C(O)CSc1ccc([N+](=O)[O-])cc1|14|213.214|1.7715|80.44|4|1|0.125|4|1|1|14|0|0.4680174581739945|0.460830019731654|1.8755745128176429|-1.5878589675537145|1|0|False|1|1
59548|2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4-dichlorophenyl)sulfonylacetic acid|O=C(O)CS(=O)(=O)c1ccc(Cl)cc1Cl|15|269.105|1.8517|71.44|3|1|0.125|3|1|1|15|0|0.9084636308233346|0.3989943282171106|2.068386373241786|-1.582770812085267|1|0|False|1|1
59549|2-(2,4-dichlorophenyl)sulfonylacetic acid|O=C(O)CS(=O)(=O)c1ccc(Cl)cc1Cl|15|269.105|1.8517|71.44|3|1|0.125|3|1|1|15|0|0.9084636308233346|0.3989943282171106|2.068386373241786|-1.582770812085267|1|0|False|1|1
59550|[1-(2-methoxyphenyl)propan-2-ylamino]-propan-2-ylazanium;chloride|COc1ccccc1CC(C)N[NH2+]C(C)C|16|223.34|1.1026|37.87|2|2|0.5384615384615384|6|1|1|16|2|0.5597212162276098|0.2954704956264665|3.4085532945194386|-0.4347810651792811|1|0|False|1|1
59551|1-[1-(2-methoxyphenyl)propan-2-yl]-2-propan-2-ylhydrazine|COc1ccccc1CC(C)NNC(C)C|16|222.332|2.1288|33.29|3|2|0.5384615384615384|6|1|1|16|2|0.7234068683724807|0.3568731612421812|2.793878469344614|-0.5355339529871561|1|0|False|1|1
59555|(4-anilino-4-oxobutan-2-yl)-diethyl-methylazanium;bromide|CC[N+](C)(CC)C(C)CC(=O)Nc1ccccc1|18|249.378|2.8901000000000003|29.1|1|1|0.5333333333333333|6|1|1|18|2|0.7717161243866164|0.2409395753562432|3.008696832861037|-0.7351164782896832|1|0|False|1|1
59556|(4-anilino-4-oxobutan-2-yl)-diethyl-methylazanium|CC[N+](C)(CC)C(C)CC(=O)Nc1ccccc1|18|249.378|2.8901000000000003|29.1|1|1|0.5333333333333333|6|1|1|18|2|0.7717161243866164|0.2409395753562432|3.008696832861037|-0.7351164782896832|1|0|False|1|1
59559|N-(3-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-amine|CSc1cccc(NC2=NCCO2)c1|14|208.286|2.2066|33.620000000000005|4|1|0.3|2|2|1|14|0|0.7564437813698238|0.343944195692846|2.6363316175870715|-1.2612028192942073|1|0|False|1|1
59560|N-(4-phenyldiazenylphenyl)-4,5-dihydro-1,3-oxazol-2-amine|c1ccc(N=Nc2ccc(NC3=NCCO3)cc2)cc1|20|266.304|3.900100000000002|58.34|5|1|0.1333333333333333|3|3|2|20|0|0.8563544582350421|0.6711063886200054|2.562402718468359|-0.7201176532032051|1|0|True|1|1
59561|N-(2,3,5,6-tetramethylphenyl)-4,5-dihydro-1,3-oxazol-2-amine|Cc1cc(C)c(C)c(NC2=NCCO2)c1C|16|218.29999999999995|2.7183800000000007|33.620000000000005|3|1|0.4615384615384615|1|2|1|16|0|0.7859501751346099|0.2803147888793411|2.8829904333902903|-0.4253561528528063|1|0|False|1|1
59566|2-[4-(4-azaniumylbutyl)-2-methoxybenzoyl]oxyethyl-diethylazanium;dichloride|CC[NH+](CC)CCOC(=O)c1ccc(CCCC[NH3+])cc1OC|23|324.46500000000003|0.3413000000000036|67.61|3|2|0.6111111111111112|11|1|1|23|0|0.4556068355199861|0.3346900791532115|3.6710205422046034|-0.0714837565803826|1|0|False|1|1
59569|N-(1,2,6,7,8,8a-hexahydroacenaphthylen-5-yl)-4,5-dihydro-1,3-oxazol-2-amine|c1cc(NC2=NCCO2)c2c3c1CCC3CCC2|18|242.32199999999992|2.8508000000000013|33.620000000000005|3|1|0.5333333333333333|1|4|1|18|2|0.8212161308450451|0.2878135201654274|3.389067214859992|0.1009664750704333|1|0|False|1|1
59577|N-(4-benzylcyclohexyl)acetamide|CC(=O)NC1CCC(Cc2ccccc2)CC1|17|231.339|2.9240000000000013|29.1|1|1|0.5333333333333333|3|2|1|17|0|0.851120942241723|0.2170010190407512|1.736900804760495|-0.377187902093241|1|0|False|1|1
59584|butan-2-yl-[2-[1-(2,4-dimethylphenoxy)propan-2-yl-methylamino]-2-oxoethyl]azanium;chloride|CCC(C)[NH2+]CC(=O)N(C)C(C)COc1ccc(C)cc1C|22|307.458|1.89104|46.150000000000006|2|1|0.6111111111111112|8|1|1|22|4|0.7970467238059601|0.3290827354722375|3.8676124999667847|-0.7586134613134532|1|0|False|1|1
59585|2-(butan-2-ylamino)-N-[1-(2,4-dimethylphenoxy)propan-2-yl]-N-methylacetamide|CCC(C)NCC(=O)N(C)C(C)COc1ccc(C)cc1C|22|306.45000000000005|2.9172400000000005|41.57000000000001|3|1|0.6111111111111112|8|1|1|22|4|0.8027168995032375|0.3971126793870835|2.9801162809315827|-1.1003142682669262|1|0|False|1|1
59586|butyl-[2-oxo-2-(1-phenoxypropan-2-ylamino)ethyl]azanium;chloride|CCCC[NH2+]CC(=O)NC(C)COc1ccccc1|19|265.377|0.9336000000000004|54.94|2|2|0.5333333333333333|9|1|1|19|2|0.6527761307387935|0.2899446455871733|3.3798930400849017|-0.8262373419473826|1|0|False|1|1
59587|2-(butylamino)-N-(1-phenoxypropan-2-yl)acetamide|CCCCNCC(=O)NC(C)COc1ccccc1|19|264.369|1.9597999999999995|50.36|3|2|0.5333333333333333|9|1|1|19|2|0.6703740864545779|0.3548472202374397|2.279313552905414|-1.1903974939998878|1|0|False|1|1
59592|[2-[1-(2-chlorophenoxy)propan-2-yl-ethylamino]-2-oxoethyl]-diethylazanium;chloride|CCN(C(=O)C[NH+](CC)CC)C(C)COc1ccccc1Cl|22|327.876|1.8805000000000005|33.980000000000004|2|1|0.5882352941176471|9|1|1|22|2|0.7511840681382523|0.2760293366524031|3.735736428106115|-1.0804482012015897|1|0|False|1|1
59593|N-[1-(2-chlorophenoxy)propan-2-yl]-2-(diethylamino)-N-ethylacetamide|CCN(CC)CC(=O)N(CC)C(C)COc1ccccc1Cl|22|326.86799999999994|3.297600000000001|32.78|3|0|0.5882352941176471|9|1|1|22|2|0.6977566315685398|0.2852439515133062|2.722975658875347|-1.4881514190288625|1|0|False|1|1
59594|[2-[1-(2-chlorophenoxy)propan-2-yl-methylamino]-2-oxoethyl]-diethylazanium;chloride|CC[NH+](CC)CC(=O)N(C)C(C)COc1ccccc1Cl|21|313.84900000000005|1.4903999999999995|33.980000000000004|2|1|0.5625|8|1|1|21|2|0.7888250813793078|0.3039368766693711|3.739807420096467|-0.8993323455079986|1|0|False|1|1
59595|N-[1-(2-chlorophenoxy)propan-2-yl]-2-(diethylamino)-N-methylacetamide|CCN(CC)CC(=O)N(C)C(C)COc1ccccc1Cl|21|312.841|2.9075000000000006|32.78|3|0|0.5625|8|1|1|21|2|0.7397106902769526|0.3154326238838415|2.6672746265742013|-1.433251662664856|1|0|False|1|1
59596|2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide|CN(C)CCNC(=O)C(c1ccccc1)c1cccc(Cl)c1|22|316.832|3.149700000000001|32.34|2|1|0.2777777777777778|6|2|2|22|2|0.8876406801854442|0.4504143964912428|2.360505088155742|-1.3720842257956274|1|0|False|1|1
59597|[2-(butan-2-ylamino)-2-oxoethyl]-(7-chloroquinolin-4-yl)azanium;chloride|CCC(C)NC(=O)C[NH2+]c1ccnc2cc(Cl)ccc12|20|292.79|1.9978000000000005|58.6|2|2|0.3333333333333333|5|2|2|20|2|0.8853953516357604|0.5043339322635733|3.6089045805965103|-1.1571128317794552|1|0|False|1|1
59598|N-butan-2-yl-2-[(7-chloroquinolin-4-yl)amino]acetamide|CCC(C)NC(=O)CNc1ccnc2cc(Cl)ccc12|20|291.78200000000004|3.214800000000001|54.02|3|2|0.3333333333333333|5|2|2|20|2|0.8892103093275823|0.614847443563762|2.4736139212558506|-1.7968153728745562|1|0|False|1|1
59607|2-[2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]ethoxy]-2-phenylacetic acid|CCN(C(C)=O)c1c(I)cc(I)c(OCCOC(C(=O)O)c2ccccc2)c1I|29|735.0940000000002|5.094500000000004|76.07000000000001|4|1|0.3|9|2|2|29|2|0.2872158785586989|0.5963641851869549|3.3872967168807016|-0.699019562313062|0|0|False|1|1
59609|2-[2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]ethoxy]acetic acid|CCN(C(C)=O)c1c(I)cc(I)c(OCCOCC(=O)O)c1I|23|658.9960000000002|3.353200000000002|76.07000000000001|4|1|0.4285714285714285|8|1|1|23|0|0.3428564889453769|0.5201821424384705|3.0254873139574414|-0.7481075819418608|0|0|False|1|1
59611|3-[2-(1-hydroxycyclopentyl)-2-phenylacetyl]oxypropyl-dimethylazanium;chloride|C[NH+](C)CCCOC(=O)C(c1ccccc1)C1(O)CCCC1|22|306.4260000000002|1.153100000000001|50.97|3|2|0.6111111111111112|7|2|1|22|2|0.586880592315529|0.426734813286116|3.841621465326959|0.4650520659291045|1|0|False|1|1
59617|2-[2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]ethoxy]-2-phenylacetic acid|CC(=O)N(C)c1c(I)cc(I)c(OCCOC(C(=O)O)c2ccccc2)c1I|28|721.0670000000002|4.704400000000003|76.07000000000001|4|1|0.2631578947368421|8|2|2|28|2|0.3164133601880931|0.6825553988862909|3.3844849070799965|-0.5753849566919927|0|0|False|1|1
59619|2-[2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]ethoxy]acetic acid|CC(=O)N(C)c1c(I)cc(I)c(OCCOCC(=O)O)c1I|22|644.9690000000003|2.9631000000000007|76.07000000000001|4|1|0.3846153846153846|7|1|1|22|0|0.3652451148513654|0.5455184347075552|3.0449986887517424|-0.5929857211345363|0|0|False|1|1
59623|1-(2-morpholin-4-ium-4-ylethoxy)-2,2,2-triphenylethanol;chloride|OC(OCC[NH+]1CCOCC1)C(c1ccccc1)(c1ccccc1)c1ccccc1|30|404.5300000000001|2.271100000000001|43.13|3|2|0.3076923076923077|8|4|3|30|2|0.4472007885357701|0.6834286759333302|3.774201649897826|-0.1302472625890033|1|0|False|1|1
59624|1-(2-morpholin-4-ylethoxy)-2,2,2-triphenylethanol|OC(OCCN1CCOCC1)C(c1ccccc1)(c1ccccc1)c1ccccc1|30|403.5220000000001|3.688200000000003|41.93000000000001|4|1|0.3076923076923077|8|4|3|30|2|0.4601602373755598|0.7861344430586349|2.7996517795434617|-0.5673576790529367|1|0|False|1|1
59625|4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one|Cc1c(N=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C|30|402.45800000000014|3.6976400000000016|78.58000000000001|8|0|0.1818181818181818|4|4|4|30|0|0.4880778910803751|0.4925719999068398|2.585426220609863|-0.7142110100631799|1|0|True|1|1
59627|3-benzyl-9,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane;iodide|C[N+]1(C)C2CCCC1CN(Cc1ccccc1)C2|18|245.39|2.4997000000000007|3.24|1|0|0.625|2|3|1|18|4|0.7236963117939141|0.2080913992474929|3.987819551487784|-0.2194168568832777|1|0|False|1|1
59628|3-benzyl-9,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonane|C[N+]1(C)C2CCCC1CN(Cc1ccccc1)C2|18|245.39|2.4997000000000007|3.24|1|0|0.625|2|3|1|18|4|0.7236963117939141|0.2080913992474929|3.987819551487784|-0.2194168568832777|1|0|False|1|1
59654|9-benzyl-3-(4-methylphenoxy)-9-azabicyclo[3.3.1]nonane|Cc1ccc(OC2CC3CCCC(C2)N3Cc2ccccc2)cc1|24|321.46399999999994|4.959520000000005|12.47|2|0|0.4545454545454545|4|4|2|24|4|0.788970301476155|0.2988191600533429|3.4043941550880223|-0.373798710786325|1|0|False|1|1
59657|9-[3-(4-fluorophenyl)sulfanylpropyl]-3-phenoxy-9-azabicyclo[3.3.1]nonane|Fc1ccc(SCCCN2C3CCCC2CC(Oc2ccccc2)C3)cc1|27|385.54800000000006|5.7724000000000055|12.47|3|0|0.4782608695652174|7|4|2|27|4|0.4432118636204848|0.3997025762997373|3.6881723210617023|-0.924676044165963|0|0|False|1|1
59659|2-(3,4,5-trimethoxyphenyl)-2-azaspiro[4.5]decane-1,3,4-trione|COc1cc(N2C(=O)C(=O)C3(CCCCC3)C2=O)cc(OC)c1OC|25|347.3670000000001|2.1052|82.14|6|0|0.5|4|3|1|25|0|0.4712522135304972|0.4330396492929111|3.012968353918743|0.078675838402136|1|0|False|1|1
59667|4-prop-2-enoxy-3,5-dipropyl-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide;chloride|C=CCOc1c(CCC)cc(C(=O)NCC[NH+]2CCCC2)cc1CCC|26|359.5340000000002|2.5649000000000006|42.77|2|2|0.5909090909090909|11|2|1|26|0|0.5965004290214223|0.2671640067547862|3.611312025846197|-0.2281700022424731|1|0|False|1|1
59668|4-prop-2-enoxy-3,5-dipropyl-N-(2-pyrrolidin-1-ylethyl)benzamide|C=CCOc1c(CCC)cc(C(=O)NCCN2CCCC2)cc1CCC|26|358.52600000000024|3.982000000000004|41.57|3|1|0.5909090909090909|11|2|1|26|0|0.6084233328463188|0.3233639581299725|2.39338000921418|-0.8164323235152425|1|0|False|1|1
59670|4-amino-N-(1-cyclohexylpyrrolidin-3-yl)-N-methylbenzamide|CN(C(=O)c1ccc(N)cc1)C1CCN(C2CCCCC2)C1|22|301.43400000000014|2.7478000000000016|49.57|3|1|0.6111111111111112|3|3|1|22|2|0.8734175119801407|0.3925290969264226|2.6112923621720494|-1.0363419339598636|1|0|False|1|1
59671|2-[(4-amino-2-propoxybenzoyl)amino]ethyl-diethylazanium;chloride|CCCOc1cc(N)ccc1C(=O)NCC[NH+](CC)CC|21|294.41900000000004|0.7121000000000013|68.78999999999999|3|3|0.5625|9|1|1|21|0|0.5876748619207511|0.3428282106180395|3.2256921615462275|-0.8636309743047713|1|0|False|1|1
59672|4-amino-N-[2-(diethylamino)ethyl]-2-propoxybenzamide|CCCOc1cc(N)ccc1C(=O)NCCN(CC)CC|21|293.41100000000006|2.1292|67.58999999999999|4|2|0.5625|9|1|1|21|0|0.6844708072582432|0.4507430015360063|2.075582877726598|-1.4897666619800094|1|0|False|1|1
59673|N-(2-aminophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide|CCN(CC)CCN(C(=O)c1ccc(F)cc1)c1ccccc1N|24|329.41900000000004|3.3965000000000014|49.57|3|1|0.3157894736842105|7|2|2|24|0|0.7922086723260366|0.6233315915383312|2.1025388889498338|-1.5954509441865836|1|0|False|1|1
59674|N-[2-(1H-benzimidazol-1-ium-1-yl)ethyl]-4-methoxybenzamide;chloride|COc1ccc(C(=O)NCC[NH+]2C=Nc3ccccc32)cc1|22|296.35|1.3150000000000008|55.13|3|2|0.1764705882352941|5|3|2|22|2|0.874018783139451|0.6054200555979078|3.5859511877215|-0.5277996096553089|1|0|False|1|1
59675|N-[2-(benzimidazol-1-yl)ethyl]-4-methoxybenzamide|COc1ccc(C(=O)NCCn2cnc3ccccc32)cc1|22|295.34200000000004|2.4749000000000008|56.15|4|1|0.1764705882352941|5|3|3|22|0|0.7864596185471913|0.7798236706247744|1.778547395648296|-1.6178850445351278|1|0|False|1|1
59676|2-(2-bromoprop-2-enyl)benzamide|C=C(Br)Cc1ccccc1C(N)=O|13|240.1|2.2366|43.09|1|1|0.1|3|1|1|13|0|0.8644047313652198|0.2396425530674261|2.296423925833002|-0.5349424425890692|1|0|False|1|1
59686|(1R,2R)-N-(3-methylbutyl)-2-(phenoxymethyl)cyclopropane-1-carboxamide|CC(C)CCNC(=O)C1CC1COc1ccccc1|19|261.36499999999995|2.863800000000001|38.33|2|1|0.5625|7|2|1|19|4|0.8193238713650787|0.3124454327611137|2.746532219290204|-0.4238759494647527|1|0|False|1|1
59687|(1R,2R)-2-(phenoxymethyl)-N-propylcyclopropane-1-carboxamide|CCCNC(=O)C1CC1COc1ccccc1|17|233.311|2.2277000000000005|38.33|2|1|0.5|6|2|1|17|4|0.8178943670497809|0.301681636654013|2.6562300773864624|-0.6860411521895765|1|0|False|1|1
59688|(1R,2R)-2-(phenoxymethyl)-N-propan-2-ylcyclopropane-1-carboxamide|CC(C)NC(=O)C1CC1COc1ccccc1|17|233.311|2.2261|38.33|2|1|0.5|5|2|1|17|4|0.8465625924711186|0.2991462539654107|2.71822870376009|-0.5858064783564882|1|0|False|1|1
59691|4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-oxobutan-2-yloxy)benzamide;hydrochloride|CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O|24|355.86600000000016|2.3501000000000003|84.66|5|2|0.5294117647058824|9|1|1|24|2|0.6640718472065303|0.500338293790118|2.833846211447838|-1.4444089241231497|1|0|False|1|1
59692|4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(3-oxobutan-2-yloxy)benzamide|CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O|24|355.86600000000016|2.3501000000000003|84.66|5|2|0.5294117647058824|9|1|1|24|2|0.6640718472065303|0.500338293790118|2.833846211447838|-1.4444089241231497|1|0|False|1|1
59693|4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile|N#Cc1ccc(C2CCCc3cncn32)cc1|17|223.279|2.680480000000001|41.61|3|0|0.2857142857142857|1|3|2|17|2|0.7454496699795194|0.3521832582401772|2.972048421990684|-0.710791608963247|1|0|False|1|1
59694|4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;hydrochloride|N#Cc1ccc(C2CCCc3cncn32)cc1|17|223.279|2.680480000000001|41.61|3|0|0.2857142857142857|1|3|2|17|2|0.7454496699795194|0.3521832582401772|2.972048421990684|-0.710791608963247|1|0|False|1|1
59697|diethyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;chloride|CC[NH+](CC)CC(OC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1|28|388.4840000000001|2.535200000000001|58.43000000000001|5|1|0.4090909090909091|10|2|2|28|2|0.6341265586262314|0.6256163496837838|3.374398189546519|0.0155155640953035|1|0|False|1|1
59702|(2-ethoxycarbonyl-3,3-dithiophen-2-ylprop-2-enyl)-dimethylazanium;2,4,6-trinitrophenolate|CCOC(=O)C(C[NH+](C)C)=C(c1cccs1)c1cccs1|21|322.475|2.3191000000000006|30.74|4|1|0.3125|6|2|2|21|0|0.6534887391343494|0.6321213981099043|3.5105075056994446|-0.6327011506289808|1|0|False|1|1
59704|N-[4-[5-[4-(dimethylamino)phenoxy]pentoxy]phenyl]-N-ethylacetamide|CCN(C(C)=O)c1ccc(OCCCCCOc2ccc(N(C)C)cc2)cc1|28|384.52|4.753500000000004|42.010000000000005|4|0|0.4347826086956521|11|2|2|28|0|0.5242638205121714|0.4562098493521173|2.0854905047405605|-0.8847179889484105|1|0|True|1|1
59705|N-methyl-4-(8-phenoxyoctoxy)aniline|CNc1ccc(OCCCCCCCCOc2ccccc2)cc1|24|327.468|5.526700000000005|30.49|3|1|0.4285714285714285|12|2|2|24|0|0.5201457534998206|0.4082802829634323|1.7386507888220866|-0.393150061144525|0|0|True|1|1
59706|2-[N-(2-hydroxyethyl)-4-(5-phenylpentoxy)anilino]ethanol|OCCN(CCO)c1ccc(OCCCCCc2ccccc2)cc1|25|343.4669999999999|3.269400000000002|52.93000000000001|4|2|0.4285714285714285|12|2|2|25|0|0.5809058968546833|0.5589975042152954|1.971396863152405|-0.578915915755128|1|0|True|1|1
59711|N',N'-diethyl-N-[4-(5-phenoxypentoxy)phenyl]ethane-1,2-diamine|CCN(CC)CCNc1ccc(OCCCCCOc2ccccc2)cc1|27|370.537|5.068400000000005|33.730000000000004|4|1|0.4782608695652174|14|2|2|27|0|0.4708998338432748|0.5059761378959132|1.9211596521982948|-0.997126686582985|0|0|True|1|1
59712|2,4-dinitro-1-(3-nitrophenyl)benzene|O=[N+]([O-])c1cccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1|21|289.20300000000003|3.0782000000000016|129.42000000000002|6|0|0.0|4|2|2|21|0|0.6275067780099787|0.5305003989869876|2.082196656869417|-0.9565417024642384|1|0|False|1|1
59713|1-phenyl-3-(4-piperidin-1-ylbutyl)indole|c1ccc(-n2cc(CCCCN3CCCCC3)c3ccccc32)cc1|25|332.491|5.439100000000005|8.17|2|0|0.391304347826087|6|4|3|25|0|0.5457435423915215|0.3039853985019594|1.9955638515612577|-0.908206209246296|0|0|False|1|1
59720|N-[5-(4-aminophenoxy)pentyl]-N-phenylbenzamide|Nc1ccc(OCCCCCN(C(=O)c2ccccc2)c2ccccc2)cc1|28|374.484|5.164900000000005|55.56|3|1|0.2083333333333333|9|3|3|28|0|0.4154165391701098|0.6323508695267606|1.900561953668289|-1.0633627299473711|0|0|True|1|1
59726|3-[(4-aminobenzoyl)-[(4-methoxyphenyl)methyl]amino]propyl-diethyl-methylazanium;bromide|CC[N+](C)(CC)CCCN(Cc1ccc(OC)cc1)C(=O)c1ccc(N)cc1|28|384.5440000000001|3.796300000000002|55.56|3|1|0.4347826086956521|10|2|2|28|0|0.5007262409923483|0.517121998167897|2.3983306215857407|-0.7748112636431749|1|0|False|1|1
59727|3-[(4-aminobenzoyl)-[(4-methoxyphenyl)methyl]amino]propyl-diethyl-methylazanium|CC[N+](C)(CC)CCCN(Cc1ccc(OC)cc1)C(=O)c1ccc(N)cc1|28|384.5440000000001|3.796300000000002|55.56|3|1|0.4347826086956521|10|2|2|28|0|0.5007262409923483|0.517121998167897|2.3983306215857407|-0.7748112636431749|1|0|False|1|1
59728|3-[(4-aminobenzoyl)-(1-phenylethyl)amino]propyl-diethyl-methylazanium;bromide|CC[N+](C)(CC)CCCN(C(=O)c1ccc(N)cc1)C(C)c1ccccc1|27|368.5450000000001|4.348700000000003|46.33|2|1|0.4347826086956521|9|2|2|27|2|0.5282697719683701|0.4469560910528147|2.9180751866035344|-0.7115173292835701|1|0|False|1|1
59729|3-[(4-aminobenzoyl)-(1-phenylethyl)amino]propyl-diethyl-methylazanium|CC[N+](C)(CC)CCCN(C(=O)c1ccc(N)cc1)C(C)c1ccccc1|27|368.5450000000001|4.348700000000003|46.33|2|1|0.4347826086956521|9|2|2|27|2|0.5282697719683701|0.4469560910528147|2.9180751866035344|-0.7115173292835701|1|0|False|1|1
59730|chrysene-3,4-dione|O=C1C=Cc2ccc3c(ccc4ccccc43)c2C1=O|20|258.276|3.771600000000002|34.14|2|0|0.0|0|4|3|20|0|0.4540836879842761|0.3009115373967749|2.249116856399395|0.7116578418978852|1|0|True|1|1
59734|[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]anilino]-2-oxoethyl]-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CC(=O)Nc1cccc(NC(=O)C[N+](C)(CC)CC)c1|26|364.5340000000002|2.5363999999999995|58.2|2|2|0.6|10|1|1|26|0|0.6269797787872406|0.2980644196703684|2.9624064125405845|-0.6456379871680846|1|0|False|1|1
59735|[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]anilino]-2-oxoethyl]-diethyl-methylazanium|CC[N+](C)(CC)CC(=O)Nc1cccc(NC(=O)C[N+](C)(CC)CC)c1|26|364.5340000000002|2.5363999999999995|58.2|2|2|0.6|10|1|1|26|0|0.6269797787872406|0.2980644196703684|2.9624064125405845|-0.6456379871680846|1|0|False|1|1
59736|1-(4-cyclohexyloxyphenyl)ethanamine|CC(N)c1ccc(OC2CCCCC2)cc1|16|219.32799999999992|3.4178000000000024|35.25|2|1|0.5714285714285714|3|2|1|16|2|0.8450588518588208|0.2700350160926673|2.307010074695784|-0.0109501753761374|1|0|False|1|1
59737|N,N-bis[5-(4-aminophenoxy)pentyl]benzamide|Nc1ccc(OCCCCCN(CCCCCOc2ccc(N)cc2)C(=O)c2ccccc2)cc1|35|475.6330000000001|5.791800000000006|90.81|5|2|0.3448275862068966|15|3|3|35|0|0.2143622793037205|0.7182214427195919|2.202782388581184|-0.6201185056285257|0|0|True|1|1
59739|N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide|COc1cccc(N2CCN(CC(=O)NC3c4c(O)c(C)cc(C)c4CC3(C)C)CC2)c1|32|437.5840000000003|3.5794400000000026|65.04|5|2|0.5|5|4|2|32|2|0.7486406648302109|0.8667779737910792|3.1120100164267903|-0.7828487517642128|1|0|True|1|1
59740|7-methoxy-2,6-dinitrobenzo[e][1]benzofuran|COc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1[N+](=O)[O-]|21|288.215|3.4110000000000023|108.65|6|0|0.0769230769230769|3|3|3|21|0|0.539251779455509|0.5824973289019018|2.5852979970899934|-0.3507626244378238|1|0|False|1|1
59743|2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-3H-isoindol-1-one|O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2|34|478.9360000000003|3.740300000000003|84.86000000000001|6|0|0.36|3|6|3|34|2|0.5330429897948785|0.6960613558461581|3.809301919576418|-0.9642638344421915|1|0|False|1|1
59744|(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(3-phenylprop-2-enoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one|CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)C=Cc3ccccc3)CCC12|30|402.57800000000015|6.417000000000007|34.14|2|0|0.5714285714285714|3|5|1|30|12|0.5469510921975727|0.2680938565602529|3.98639779476151|1.7371638512337195|0|0|False|1|1
59745|2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile|N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl|26|391.1890000000001|3.0221800000000014|91.54|5|1|0.0588235294117647|3|3|3|26|2|0.7431862029402956|0.8432876992043717|3.210788329613788|-1.359831649025131|1|0|False|1|1
59747|N-[5-[4-(2-hydroxyethylamino)phenoxy]pentyl]benzamide|O=C(NCCCCCOc1ccc(NCCO)cc1)c1ccccc1|25|342.4390000000001|3.0699000000000014|70.59|4|3|0.35|11|2|2|25|0|0.548982551226274|0.531942981868504|1.7802668315401815|-0.8705195962641479|1|0|True|1|1
59749|diethyl-[2-[[4-(2-fluorobenzoyl)-2,5-dimethylpyrazol-3-yl]amino]-2-oxoethyl]azanium;chloride|CC[NH+](CC)CC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C|25|347.4140000000001|0.96182|68.43|4|2|0.3888888888888889|7|2|2|25|0|0.7333776518760055|0.7665164831950005|3.343111643416462|-1.4502644853404445|1|0|False|1|1
59750|2-(diethylamino)-N-[4-(2-fluorobenzoyl)-2,5-dimethylpyrazol-3-yl]acetamide|CCN(CC)CC(=O)Nc1c(C(=O)c2ccccc2F)c(C)nn1C|25|346.40600000000006|2.37892|67.23|5|1|0.3888888888888889|7|2|2|25|0|0.7818579569643836|0.8022238899203554|2.383361417172118|-2.016257822229045|1|0|False|1|1
59751|N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide|CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21|31|408.4610000000001|3.737800000000002|77.56|3|2|0.08|3|5|4|31|2|0.5417855736226349|0.6469722623065921|2.7870006206756006|-0.3166750601950032|1|0|False|1|1
59755|3,8-ditert-butylnaphthalene-2,6-disulfonic acid;6-(dimethylamino)-4,4-diphenylhexan-3-one|CC(C)(C)c1cc2cc(S(=O)(=O)O)cc(C(C)(C)C)c2cc1S(=O)(=O)O|26|400.5180000000001|3.928200000000002|108.74|4|2|0.4444444444444444|2|2|2|26|0|0.7394903746825154|0.6797301979504519|2.739137181771353|-0.3507166253696461|1|0|False|1|1
59756|3,8-ditert-butylnaphthalene-2,6-disulfonic acid|CC(C)(C)c1cc2cc(S(=O)(=O)O)cc(C(C)(C)C)c2cc1S(=O)(=O)O|26|400.5180000000001|3.928200000000002|108.74|4|2|0.4444444444444444|2|2|2|26|0|0.7394903746825154|0.6797301979504519|2.739137181771353|-0.3507166253696461|1|0|False|1|1
59757|3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methylpropanamide|COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1|27|385.851|3.981500000000002|67.59|5|1|0.2|6|3|3|27|0|0.5144417093532292|0.9243992739848388|2.3047310225667665|-1.1592602399170444|1|0|False|1|1
59759|benzyl-diethyl-(2-oxo-2-phenothiazin-10-ylethyl)azanium;chloride|CC[N+](CC)(CC(=O)N1c2ccccc2Sc2ccccc21)Cc1ccccc1|29|403.57100000000014|5.872700000000006|20.31|2|0|0.24|6|4|3|29|0|0.4796228346696523|0.4041453241760694|2.624166020422324|-0.5584867980257516|0|0|False|1|1
59760|benzyl-diethyl-(2-oxo-2-phenothiazin-10-ylethyl)azanium|CC[N+](CC)(CC(=O)N1c2ccccc2Sc2ccccc21)Cc1ccccc1|29|403.57100000000014|5.872700000000006|20.31|2|0|0.24|6|4|3|29|0|0.4796228346696523|0.4041453241760694|2.624166020422324|-0.5584867980257516|0|0|False|1|1
59761|4-[(4-chlorophenyl)methyl]-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1-one|O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCc2ccccc2)CC1|34|472.0320000000003|5.910400000000005|38.13|4|0|0.3103448275862069|6|5|4|34|2|0.3505511642300321|0.6081098026079488|2.696654624880836|-1.1049075839715676|0|1|False|1|1
59762|6-methoxy-1-(2-nitroethenyl)naphthalen-2-ol|COc1ccc2c(C=C[N+](=O)[O-])c(O)ccc2c1|18|245.234|2.801400000000001|72.60000000000001|4|1|0.0769230769230769|3|2|2|18|0|0.6661853987365194|0.646840439511381|2.3849068106072995|0.1518620640534944|1|0|False|1|1
59763|2-(2-nitrobenzo[e][1]benzofuran-6-yl)oxyacetic acid|O=C(O)COc1cccc2c1ccc1oc([N+](=O)[O-])cc12|21|287.22700000000003|2.957600000000002|102.81|5|1|0.0714285714285714|4|3|3|21|0|0.5841409961079086|0.7897373712271955|2.3417372319054426|-0.7027831892958334|1|0|False|1|1
59764|7-methyl-2-nitrobenzo[e][1]benzofuran|Cc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1|17|227.219|3.802620000000002|56.28|3|0|0.0769230769230769|1|3|3|17|0|0.4689066319401506|0.4217104530424772|2.2917752356867105|-0.6887460762050646|1|0|False|1|1
59765|bis(prop-2-enyl)phosphinate;[(2-diphenylphosphanylacetyl)oxyamino]azanium|[NH3+]NOC(=O)CP(c1ccccc1)c1ccccc1|19|275.26800000000003|0.3240000000000007|65.97|3|2|0.0714285714285714|5|2|2|19|0|0.6100285505870604|0.5974206215726644|3.190343768699342|-0.1908676361809473|1|0|False|1|1
59770|3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile|CC(C)NCC(O)COc1ncc2c(c1C#N)CCCC2|21|289.3790000000001|1.5697799999999995|78.16999999999999|5|2|0.625|6|2|1|21|2|0.8308712865836597|0.5409377475595564|3.170912271534057|-0.8169652208600413|1|0|False|1|1
59771|N,N-dimethyl-1-(4-phenoxybutylsulfinyl)formamide|CN(C)C(=O)S(=O)CCCCOc1ccccc1|18|269.366|2.275900000000001|46.61|3|0|0.4615384615384615|6|1|1|18|2|0.744292355592405|0.339236029195976|2.9504169584497344|-0.5920923235463612|1|0|False|1|1
59772|butanedioic acid;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide|CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1|20|295.408|1.3211999999999997|65.2|3|2|0.4285714285714285|6|2|2|20|0|0.8445712183265351|0.6286496635440686|2.3786481030837443|-1.10014456234817|1|0|False|1|1
59773|4-[4-[bis(2-chloroethyl)amino]phenyl]-3,3-difluorobutanoic acid|O=C(O)CC(F)(F)Cc1ccc(N(CCCl)CCCl)cc1|21|340.1970000000001|3.623100000000002|40.54|2|1|0.5|9|1|1|21|0|0.6982479389969588|0.2971215377933676|2.7245294503916835|-0.3948357662831856|1|0|True|1|1
59774|9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;dihydrate;hydrochloride|Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O|22|293.37000000000006|3.1285200000000017|39.82|4|0|0.3333333333333333|2|4|3|22|2|0.7280085381147323|0.5165851938527517|3.059982472062159|-0.5440846487387543|1|0|False|1|1
59775|[2-[4-[4-[[2-(diethylazaniumyl)acetyl]amino]phenyl]anilino]-2-oxoethyl]-diethylazanium;dichloride|CC[NH+](CC)CC(=O)Nc1ccc(-c2ccc(NC(=O)C[NH+](CC)CC)cc2)cc1|30|412.57800000000026|1.0800000000000027|67.08|2|4|0.4166666666666667|11|2|2|30|0|0.4462673655309612|0.296955727210704|3.527207961458597|-0.4907063152759265|1|0|False|1|1
59776|2-(diethylamino)-N-[4-[4-[[2-(diethylamino)acetyl]amino]phenyl]phenyl]acetamide|CCN(CC)CC(=O)Nc1ccc(-c2ccc(NC(=O)CN(CC)CC)cc2)cc1|30|410.5620000000002|3.914200000000003|64.68|4|2|0.4166666666666667|11|2|2|30|0|0.5894314888205556|0.6173825436047194|1.9733266427772769|-0.96236742934976|1|0|False|1|1
59778|2-ethoxy-6-nitro-9-(1H-1,2,4-triazol-5-ylsulfanyl)acridine|CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(Sc3ncn[nH]3)c2c1|26|367.39|3.9642000000000017|106.83|7|1|0.1176470588235294|5|4|4|26|0|0.3230132414645679|0.6433021385525177|2.6219784125405834|-1.715392659216601|1|0|False|1|1
59779|2-ethoxy-9-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-nitroacridine|CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(Sc3n[nH]c(C)n3)c2c1|27|381.4170000000001|4.2726200000000025|106.83|7|1|0.1666666666666666|5|4|4|27|0|0.3123404269072691|0.651175947277179|2.6380482395603|-1.499923140743615|1|0|False|1|1
59781|2-[(3,4-dimethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one|COc1ccc(CC2C(=O)C3CCN2CC3)cc1OC|20|275.348|1.9096|38.77|4|0|0.5625|4|4|1|20|2|0.8411740411189585|0.3639122271349532|3.361497688635186|0.382885522570875|1|0|False|1|1
59783|2-[(4-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one|COc1ccc(CC2C(=O)C3CCN2CC3)cc1|18|245.32199999999995|1.901|29.54|3|0|0.5333333333333333|3|4|1|18|2|0.8143067962734291|0.2689201032569657|3.287176328889977|0.2900817402920667|1|0|False|1|1
59784|2-ethoxy-6-nitro-9-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acridine|CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(Sc3n[nH]c(-c4ccccc4)n3)c2c1|32|443.4880000000001|5.631200000000003|106.83|7|1|0.0869565217391304|6|5|5|32|0|0.2057781280221867|0.5601225117753393|2.5627979706837767|-1.3833600896731757|0|1|False|1|1
59787|2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate;dimethyl-[2-[2-(3-phenylprop-2-enoyl)phenoxy]ethyl]azanium|C[NH+](C)CCOc1ccccc1C(=O)C=Cc1ccccc1|22|296.39|2.106|30.74|2|1|0.2105263157894736|7|2|2|22|0|0.626470729297125|0.4300014844699308|2.768323357186757|-0.0626405697551409|1|0|False|1|1
59788|1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-phenylprop-2-en-1-one|CN(C)CCOc1ccccc1C(=O)C=Cc1ccccc1|22|295.382|3.523100000000002|29.54|3|0|0.2105263157894736|7|2|2|22|0|0.5779681836651235|0.4429995467924497|1.8821783022417016|-0.4702331184535954|1|0|False|1|1
59789|N-(6-aminohexyl)-5-iodonaphthalene-1-sulfonamide|NCCCCCCNS(=O)(=O)c1cccc2c(I)cccc12|22|432.32700000000006|3.2418000000000013|72.19|3|2|0.375|8|2|2|22|0|0.4971453243601839|0.7044789480195718|2.224259833613555|-0.9597746314996044|1|0|False|1|1
59790|N-(7-aminoheptyl)-5-iodonaphthalene-1-sulfonamide|NCCCCCCCNS(=O)(=O)c1cccc2c(I)cccc12|23|446.3540000000001|3.6319000000000026|72.19|3|2|0.4117647058823529|9|2|2|23|0|0.4566292490015255|0.6311750297425773|2.233865926819988|-0.918045299695274|1|0|False|1|1
59791|N-(9-aminononyl)-5-iodonaphthalene-1-sulfonamide|NCCCCCCCCCNS(=O)(=O)c1cccc2c(I)cccc12|25|474.4080000000001|4.412100000000004|72.19|3|2|0.4736842105263157|11|2|2|25|0|0.3744583370047382|0.5513662428375348|2.258842135418247|-0.8446016757196521|1|0|False|1|1
59792|N-(10-aminodecyl)-5-iodonaphthalene-1-sulfonamide|NCCCCCCCCCCNS(=O)(=O)c1cccc2c(I)cccc12|26|488.43500000000006|4.8022000000000045|72.19|3|2|0.5|12|2|2|26|0|0.3330927104656344|0.5497453333163848|2.273794146428317|-0.8121169958842808|1|0|False|1|1
59793|N-(12-aminododecyl)-5-iodonaphthalene-1-sulfonamide|NCCCCCCCCCCCCNS(=O)(=O)c1cccc2c(I)cccc12|28|516.489|5.582400000000006|72.19|3|2|0.5454545454545454|14|2|2|28|0|0.2543737969565744|0.5475825627963464|2.307809083124201|-0.7541086390354036|0|0|False|1|1
59794|N-benzyl-N-(2-methyl-3-pyrrolidin-1-ium-1-ylpropyl)-3-phenyl-1,2-oxazol-5-amine;3-carboxy-3,5-dihydroxy-5-oxopentanoate|CC(CN(Cc1ccccc1)c1cc(-c2ccccc2)no1)C[NH+]1CCCC1|28|376.5240000000002|3.663000000000003|33.71|3|1|0.375|8|4|3|28|2|0.6513555403098678|0.6275354499778445|3.818871876008343|-0.8520095592445892|1|0|False|1|1
59795|N-benzyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-phenyl-1,2-oxazol-5-amine|CC(CN1CCCC1)CN(Cc1ccccc1)c1cc(-c2ccccc2)no1|28|375.5160000000001|5.080100000000005|32.510000000000005|4|0|0.375|8|4|3|28|2|0.5495321260740964|0.6063311361236772|2.815617937176091|-1.2474207445148036|0|0|False|1|1
59797|N-benzyl-3-phenyl-N-(3-pyrrolidin-1-ylbutyl)-1,2-oxazol-5-amine|CC(CCN(Cc1ccccc1)c1cc(-c2ccccc2)no1)N1CCCC1|28|375.5160000000002|5.222600000000005|32.510000000000005|4|0|0.375|8|4|3|28|2|0.5400864883464597|0.6062299643452923|2.806522849131605|-1.2566555665249466|0|0|False|1|1
59798|2-[2-[acetyl(propan-2-yl)amino]ethyl]-2-(2-chlorophenyl)-4-piperidin-1-ylbutanamide|CC(=O)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C|28|407.986|3.5861000000000027|66.64000000000001|3|1|0.6363636363636364|9|2|1|28|2|0.6797581118928797|0.4295914954898137|3.1580165096879167|-1.0825564101382608|1|0|False|1|1
59799|3-[(3,5-diaminopyridin-2-yl)diazenyl]-2,4,6-triiodobenzoic acid|Nc1cnc(N=Nc2c(I)cc(I)c(C(=O)O)c2I)c(N)c1|22|634.941|4.173400000000001|126.95|6|3|0.0|3|2|2|22|0|0.3451634818376194|0.5864141366375953|3.588700410641776|-0.2811105131559817|0|0|True|1|1
59800|3-[(2,6-diaminopyridin-3-yl)diazenyl]-2,4,6-triiodobenzoic acid|Nc1ccc(N=Nc2c(I)cc(I)c(C(=O)O)c2I)c(N)n1|22|634.9409999999999|4.1734|126.95|6|3|0.0|3|2|2|22|0|0.3451634818376195|0.5864141366375953|3.431670945191972|-0.1592201234222363|0|0|True|1|1
59802|6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid|CN(C)S(=O)(=O)c1cc2c(c(Cl)c1Cl)OC(C(=O)O)C2|20|340.1840000000001|1.6318|83.91|4|1|0.3636363636363636|3|2|1|20|2|0.9041996011117556|0.4968980120010575|3.236424783470559|-0.4395128378013899|1|0|False|1|1
59804|1-(2,4-difluorophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylic acid|O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(F)c(F)cc2c1=O|24|337.228|3.245300000000001|59.3|3|1|0.0|2|3|3|24|0|0.7305127899765346|0.6115751589543785|2.2732169460018508|-1.0239156946227168|1|0|False|1|1
59805|4-hydroxy-3-methoxy-5-[(5-phenyltetrazol-2-yl)methyl]benzaldehyde|COc1cc(C=O)cc(Cn2nnc(-c3ccccc3)n2)c1O|23|310.31300000000005|1.9151|90.13|7|1|0.125|5|3|3|23|0|0.7240272686904464|0.6958586459223123|2.3195006121346733|-0.9819252362728648|1|0|True|1|1
59816|2-(2-methoxyanilino)-N,N-dimethylacetamide|COc1ccccc1NCC(=O)N(C)C|15|208.261|1.1952999999999998|41.57|3|1|0.3636363636363636|4|1|1|15|0|0.807896984926937|0.3496119420799929|1.7368820869089827|-1.6372785344127665|1|0|False|1|1
59818|(13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol;chloride|COc1cc2c(cc1O)CC1c3cc(O)c(OC)cc3CC[N+]1(C)C2|25|342.41500000000013|2.9151000000000016|58.92|4|2|0.4|2|4|2|25|4|0.8241435202475623|0.6554587952361851|3.749792314140131|1.7789865534654967|1|0|False|1|1
59819|(13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol|COc1cc2c(cc1O)CC1c3cc(O)c(OC)cc3CC[N+]1(C)C2|25|342.41500000000013|2.9151000000000016|58.92|4|2|0.4|2|4|2|25|4|0.8241435202475623|0.6554587952361851|3.749792314140131|1.7789865534654967|1|0|False|1|1
59820|N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide|CCCCc1nnc(NC(=O)C=CC(N)=O)s1|17|254.315|0.8607|97.97|5|2|0.4|6|1|1|17|0|0.7354779184528679|0.5016037925239489|2.4876773838045505|-1.7646461954155177|1|0|False|1|1
59821|N'-(5-propyl-1,3,4-thiadiazol-2-yl)but-2-enediamide|CCCc1nnc(NC(=O)C=CC(N)=O)s1|16|240.288|0.4706000000000001|97.97|5|2|0.3333333333333333|5|1|1|16|0|0.730785096129589|0.4855851935093364|2.5311219019217592|-1.877952299615862|1|0|False|1|1
59822|N'-(5-methyl-1,3,4-thiadiazol-2-yl)but-2-enediamide|Cc1nnc(NC(=O)C=CC(N)=O)s1|14|212.234|-0.1734800000000002|97.97|5|2|0.1428571428571428|3|1|1|14|0|0.6792074479050132|0.4301029357484124|2.5234032577569163|-1.8707176249426285|1|0|False|1|1
59823|1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol|CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)cc2)CC1|29|415.53400000000016|3.775900000000002|48.83000000000001|6|1|0.4090909090909091|7|4|3|29|2|0.6365323006108387|0.8259168687249753|2.72904106936366|-1.9739845625185817|1|0|False|1|1
59837|4-amino-2,6-dimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;trihydrochloride|Cc1cc(N)cc(C)c1C(=O)NCCN1CCN(c2ccccn2)CC1|26|353.4700000000001|1.83264|74.49000000000001|5|2|0.4|5|3|2|26|0|0.802462942396884|0.8120064426808333|2.196085414619585|-1.883139982343608|1|0|False|1|1
59838|4-amino-2,6-dimethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide|Cc1cc(N)cc(C)c1C(=O)NCCN1CCN(c2ccccn2)CC1|26|353.4700000000001|1.83264|74.49000000000001|5|2|0.4|5|3|2|26|0|0.802462942396884|0.8120064426808333|2.196085414619585|-1.883139982343608|1|0|False|1|1
59839|4-amino-2,3,5,6-tetramethyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide|Cc1c(C)c(C(=O)NCCN2CCN(c3ccccn3)CC2)c(C)c(C)c1N|28|381.5240000000002|2.4494799999999994|74.49000000000001|5|2|0.4545454545454545|5|3|2|28|0|0.7784528457802343|0.8391126567315018|2.3872093198105926|-1.6240012541291355|1|0|False|1|1
59840|2,6-dimethyl-4-nitro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;dihydrochloride|Cc1cc([N+](=O)[O-])cc(C)c1C(=O)NCCN1CCN(c2ccccn2)CC1|28|383.4520000000001|2.15864|91.61|6|1|0.4|6|3|2|28|0|0.6071000319237252|0.7701552959482223|2.2517354901349123|-2.0962388166775745|1|0|False|1|1
59841|2,6-dimethyl-4-nitro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide|Cc1cc([N+](=O)[O-])cc(C)c1C(=O)NCCN1CCN(c2ccccn2)CC1|28|383.4520000000001|2.15864|91.61|6|1|0.4|6|3|2|28|0|0.6071000319237252|0.7701552959482223|2.2517354901349123|-2.0962388166775745|1|0|False|1|1
59842|2,3,5,6-tetramethyl-4-nitro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide;dihydrochloride|Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1C(=O)NCCN1CCN(c2ccccn2)CC1|30|411.5060000000002|2.775480000000001|91.61|6|1|0.4545454545454545|6|3|2|30|0|0.5805313651379197|0.7910115690643392|2.502015089272017|-1.7778706967179032|1|0|False|1|1
59843|2,3,5,6-tetramethyl-4-nitro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide|Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1C(=O)NCCN1CCN(c2ccccn2)CC1|30|411.5060000000002|2.775480000000001|91.61|6|1|0.4545454545454545|6|3|2|30|0|0.5805313651379197|0.7910115690643392|2.502015089272017|-1.7778706967179032|1|0|False|1|1
59853|2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid|Cc1ccc2nc(NC(=O)C(=O)O)sc2c1|16|236.252|1.6278199999999998|79.29|4|2|0.1|1|2|2|16|0|0.7373614258096848|0.5511722369212709|2.004319804019662|-2.1721136333006754|1|0|False|1|1
59854|2-oxo-2-[(6-sulfamoyl-1,3-benzothiazol-2-yl)amino]acetic acid|NS(=O)(=O)c1ccc2nc(NC(=O)C(=O)O)sc2c1|19|301.305|-0.0331999999999998|139.45|6|3|0.0|2|2|2|19|0|0.6652183363778772|0.4755863761193385|2.203520436737186|-2.355035661861816|1|0|False|1|1
59856|1-[[(2R,3R)-3-[(2,6-difluorophenyl)methoxy]-5-fluoro-2,3-dihydro-1-benzothiophen-2-yl]methyl]imidazole|Fc1ccc2c(c1)C(OCc1c(F)cccc1F)C(Cn1ccnc1)S2|26|376.403|4.732800000000003|27.05|4|0|0.2105263157894736|5|4|3|26|4|0.644026363641645|0.5970071345668191|3.610997995998577|-1.170979310416466|1|0|False|1|1
59864|2-(4-butyl-3,5-dimethylpyrazol-1-yl)-1,3-benzothiazole|CCCCc1c(C)nn(-c2nc3ccccc3s2)c1C|20|285.41600000000005|4.441440000000004|30.71|4|0|0.375|4|3|3|20|0|0.7091389873654371|0.5488937148374611|2.1433757144197774|-2.258402940953045|1|0|False|1|1
59865|2-(4-butyl-3,5-dimethylpyrazol-1-yl)-6-methyl-1,3-benzothiazole|CCCCc1c(C)nn(-c2nc3ccc(C)cc3s2)c1C|21|299.44300000000004|4.749860000000004|30.71|4|0|0.4117647058823529|4|3|3|21|0|0.6957430380490521|0.5573242042372736|2.2298579620227823|-2.3282021839796623|1|0|False|1|1
59866|2-(4-butyl-3,5-dimethylpyrazol-1-yl)-6-chloro-1,3-benzothiazole|CCCCc1c(C)nn(-c2nc3ccc(Cl)cc3s2)c1C|21|319.8610000000001|5.094840000000003|30.71|4|0|0.375|4|3|3|21|0|0.6698719574429667|0.5690275979156537|2.2512772579810605|-2.467191902141044|0|0|False|1|1
59867|7-[1-[4-(hydroxymethyl)phenyl]prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalen-2-ol|CC(=Cc1ccc(CO)cc1)c1ccc2c(c1)C(C)(C)C(O)CC2(C)C|26|350.5020000000001|5.059200000000006|40.46|2|2|0.4166666666666667|3|3|2|26|2|0.7597695064565125|0.4604738702454615|3.139958562549868|0.929417345227754|0|0|False|1|1
59868|(6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine|CCCNC1CCc2nc(N)sc2C1|14|211.334|1.5822|50.94|4|2|0.7|3|2|1|14|2|0.7978726845629877|0.4153831432291155|3.07314711814996|-1.4228628759106716|1|0|False|1|1
59870|sodium;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;nitrite|CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1|21|299.761|1.8492|48.19|3|1|0.125|1|3|2|21|0|0.8734531270112921|0.4680383014387991|3.037243620432169|-0.448134971782824|1|0|False|1|1
59871|N-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-N-phenylacetamide|COc1ccccc1N1CCN(CCCOc2ccc(N(C(C)=O)c3ccccc3)cc2)CC1|34|459.59000000000015|4.970900000000005|45.25|5|0|0.3214285714285714|9|4|3|34|0|0.4229010797996342|0.6373741504655686|2.172252421094345|-1.2995942279507795|1|1|False|1|1
59872|4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-N-propan-2-ylaniline;trihydrochloride|COc1ccccc1N1CCN(CCCOc2ccc(NC(C)C)cc2)CC1|28|383.53600000000006|4.106600000000003|36.97|5|1|0.4782608695652174|9|3|2|28|0|0.6598209670969248|0.6295613310864671|1.9653306215857391|-1.4335457599909327|1|0|True|1|1
59873|4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-N-propan-2-ylaniline|COc1ccccc1N1CCN(CCCOc2ccc(NC(C)C)cc2)CC1|28|383.53600000000006|4.106600000000003|36.97|5|1|0.4782608695652174|9|3|2|28|0|0.6598209670969248|0.6295613310864671|1.9653306215857391|-1.4335457599909327|1|0|True|1|1
59874|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]aniline;trihydrochloride|COc1ccccc1N1CCN(CCCOc2ccc(NCC3COc4ccccc4O3)cc2)CC1|36|489.6160000000002|4.538200000000003|55.43000000000001|7|1|0.3793103448275862|10|5|3|36|2|0.4198510098622779|0.5952365479313145|2.736358095551603|-1.0425476290263225|1|1|True|1|1
59875|N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]aniline|COc1ccccc1N1CCN(CCCOc2ccc(NCC3COc4ccccc4O3)cc2)CC1|36|489.6160000000002|4.538200000000003|55.43000000000001|7|1|0.3793103448275862|10|5|3|36|2|0.4198510098622779|0.5952365479313145|2.736358095551603|-1.0425476290263225|1|1|True|1|1
59876|4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-N-methylaniline;trihydrochloride|CNc1ccc(OCCCN2CCN(c3ccccc3OC)CC2)cc1|26|355.48200000000014|3.328000000000002|36.97|5|1|0.4285714285714285|8|3|2|26|0|0.7353485943512733|0.6896489224829359|1.885277667601312|-1.285377610141754|1|0|True|1|1
59877|4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-N-methylaniline|CNc1ccc(OCCCN2CCN(c3ccccc3OC)CC2)cc1|26|355.48200000000014|3.328000000000002|36.97|5|1|0.4285714285714285|8|3|2|26|0|0.7353485943512733|0.6896489224829359|1.885277667601312|-1.285377610141754|1|0|True|1|1
59878|4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-N,N-dimethylaniline;trihydrochloride|COc1ccccc1N1CCN(CCCOc2ccc(N(C)C)cc2)CC1|27|369.50900000000007|3.3523000000000023|28.18|5|0|0.4545454545454545|8|3|2|27|0|0.6656171379394346|0.5479514214889449|1.9045608730806265|-1.466804204494541|1|0|True|1|1
59879|4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-N,N-dimethylaniline|COc1ccccc1N1CCN(CCCOc2ccc(N(C)C)cc2)CC1|27|369.50900000000007|3.3523000000000023|28.18|5|0|0.4545454545454545|8|3|2|27|0|0.6656171379394346|0.5479514214889449|1.9045608730806265|-1.466804204494541|1|0|True|1|1
59880|4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-N-propylaniline;trihydrochloride|CCCNc1ccc(OCCCN2CCN(c3ccccc3OC)CC2)cc1|28|383.5360000000001|4.108200000000004|36.97|5|1|0.4782608695652174|10|3|2|28|0|0.6251247569719107|0.5621853281553464|1.924779214456283|-1.4806743888045215|1|0|True|1|1
59881|4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-N-propylaniline|CCCNc1ccc(OCCCN2CCN(c3ccccc3OC)CC2)cc1|28|383.5360000000001|4.108200000000004|36.97|5|1|0.4782608695652174|10|3|2|28|0|0.6251247569719107|0.5621853281553464|1.924779214456283|-1.4806743888045215|1|0|True|1|1
59882|4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-N-phenylaniline;trihydrochloride|COc1ccccc1N1CCN(CCCOc2ccc(Nc3ccccc3)cc2)CC1|31|417.55300000000005|5.029900000000004|36.97|5|1|0.3076923076923077|9|4|3|31|0|0.4943829483927612|0.708638052602254|1.8984605597896884|-1.2873833080896004|0|1|False|1|1
59883|4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-N-phenylaniline|COc1ccccc1N1CCN(CCCOc2ccc(Nc3ccccc3)cc2)CC1|31|417.55300000000005|5.029900000000004|36.97|5|1|0.3076923076923077|9|4|3|31|0|0.4943829483927612|0.708638052602254|1.8984605597896884|-1.2873833080896004|0|1|False|1|1
59884|1-[2,2-bis(methylsulfanyl)ethenyl]-2-methylisoquinolin-2-ium;iodide|CSC(=Cc1c2ccccc2cc[n+]1C)SC|17|262.423|3.6887000000000025|3.88|2|0|0.2142857142857142|3|2|2|17|0|0.776638977640232|0.3907751216437148|3.259520427994403|0.0599208378026352|1|0|False|1|1
59885|1-[2,2-bis(methylsulfanyl)ethenyl]-2-methylisoquinolin-2-ium|CSC(=Cc1c2ccccc2cc[n+]1C)SC|17|262.423|3.6887000000000025|3.88|2|0|0.2142857142857142|3|2|2|17|0|0.776638977640232|0.3907751216437148|3.259520427994403|0.0599208378026352|1|0|False|1|1
59887|N-(azepan-1-yl)-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NN2CCCCCC2)cc(OC)c1OC|22|308.378|2.2332|60.03|5|1|0.5625|5|2|1|22|0|0.9036906120971429|0.5333287212500097|2.061831049494449|-0.5915312720141818|1|0|False|1|1
59888|3-methoxy-4-pentoxyaniline|CCCCCOc1ccc(N)cc1OC|15|209.289|2.846400000000001|44.48|3|1|0.5|6|1|1|15|0|0.578459924947446|0.3774684232479388|1.649186964957762|-0.2412305051088666|1|0|False|1|1
59889|2-[[4-(butanoylamino)benzoyl]amino]ethyl-diethylazanium;chloride|CCCC(=O)Nc1ccc(C(=O)NCC[NH+](CC)CC)cc1|22|306.43|1.0797000000000008|62.64|2|3|0.5294117647058824|9|1|1|22|0|0.6391643582074087|0.2823336114067683|2.8907299145638063|-1.103210527144718|1|0|False|1|1
59890|4-(butanoylamino)-N-[2-(diethylamino)ethyl]benzamide|CCCC(=O)Nc1ccc(C(=O)NCCN(CC)CC)cc1|22|305.422|2.4968000000000004|61.440000000000005|3|2|0.5294117647058824|9|1|1|22|0|0.7366636699482803|0.3898307524756028|1.7971833824074377|-1.700885501743809|1|0|False|1|1
59891|2-[[4-[(2-chloroacetyl)amino]benzoyl]amino]ethyl-diethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)CCl)cc1|21|312.821|0.5184000000000007|62.64|2|3|0.4666666666666667|8|1|1|21|0|0.6128602500126017|0.3155512778050894|3.0414237265329653|-1.2187942390874664|1|0|False|1|1
59892|4-[(2-chloroacetyl)amino]-N-[2-(diethylamino)ethyl]benzamide|CCN(CC)CCNC(=O)c1ccc(NC(=O)CCl)cc1|21|311.813|1.9355|61.440000000000005|3|2|0.4666666666666667|8|1|1|21|0|0.7212615326547578|0.4378786244226289|1.8913144427133373|-1.8449299267627048|1|0|False|1|1
59893|diethyl-[2-[[4-(2-methylpropanoylamino)benzoyl]amino]ethyl]azanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)C(C)C)cc1|22|306.43000000000006|0.9356|62.64|2|3|0.5294117647058824|8|1|1|22|0|0.6691017647136225|0.3165982177372421|2.936342587955988|-1.0601587863231954|1|0|False|1|1
59894|N-[2-(diethylamino)ethyl]-4-(2-methylpropanoylamino)benzamide|CCN(CC)CCNC(=O)c1ccc(NC(=O)C(C)C)cc1|22|305.4220000000001|2.3527|61.440000000000005|3|2|0.5294117647058824|8|1|1|22|0|0.7748168083949206|0.4377713941354076|1.8245702802636805|-1.6578337609222868|1|0|False|1|1
59895|2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl-diethylazanium;2-hydroxy-2-oxoacetate|CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1|23|320.45700000000005|1.3257|62.64|2|3|0.5555555555555556|7|1|1|23|0|0.7095512118774024|0.3350593389965383|3.015473271733139|-1.0653421068562958|1|0|False|1|1
59896|N-[2-(diethylamino)ethyl]-4-(2,2-dimethylpropanoylamino)benzamide|CCN(CC)CCNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1|23|319.44900000000007|2.742800000000001|61.440000000000005|3|2|0.5555555555555556|7|1|1|23|0|0.8121675362486864|0.4614326211636771|1.939564586869615|-1.637031212994556|1|0|False|1|1
59897|3-(2-amino-1,3-thiazol-4-yl)-2-methylchromen-4-one|Cc1oc2ccccc2c(=O)c1-c1csc(N)n1|18|258.302|2.8071200000000003|69.12|5|1|0.0769230769230769|1|3|3|18|0|0.7283093037621826|0.6424730948349012|2.3182751544987017|-0.7161195262755167|1|0|False|1|1
59898|3-(2-amino-1,3-thiazol-4-yl)-2,6-dimethylchromen-4-one|Cc1ccc2oc(C)c(-c3csc(N)n3)c(=O)c2c1|19|272.329|3.115540000000001|69.12|5|1|0.1428571428571428|1|3|3|19|0|0.7386118345048238|0.6539228041840616|2.4070982904040523|-0.790669739005963|1|0|False|1|1
59905|benzyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium;dichloride|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1|35|503.13100000000026|3.985800000000004|58.2|2|2|0.5|14|2|2|35|0|0.302996425266247|0.4352319194413492|3.038698992145685|-0.5163261989024914|0|0|False|1|1
59906|benzyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1|35|503.13100000000026|3.985800000000004|58.2|2|2|0.5|14|2|2|35|0|0.302996425266247|0.4352319194413492|3.038698992145685|-0.5163261989024914|0|0|False|1|1
59907|1-[10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]phenoxazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1O2|29|394.5150000000001|4.617500000000004|53.010000000000005|5|1|0.4583333333333333|7|4|2|29|0|0.6948043702570931|0.8097667138352725|2.360701734708039|-0.6664951020092653|1|0|True|1|1
59909|3-nitro-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene|O=[N+]([O-])C1=Cc2cccc3cccc(c23)O1|16|213.192|2.807300000000001|52.370000000000005|3|0|0.0|1|3|2|16|0|0.5402311834179383|0.3698853791889588|2.947070214478765|-0.0737962382662311|1|0|False|1|1
59910|8-methoxy-3-nitro-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8,10-hexaene|COc1ccc2c3c(cccc13)OC([N+](=O)[O-])=C2|18|243.218|2.815900000000001|61.6|4|0|0.0769230769230769|2|3|2|18|0|0.600646223459693|0.4921772801132072|2.956968367168386|0.0974332240025777|1|0|False|1|1
59911|4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]benzene-1,4-dicarboxamide|CC(C)C(NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)NC(=O)C1CCCN1C(C(=O)C(F)(F)F)C(C)C|46|687.1370000000002|3.476300000000001|158.82|8|3|0.4333333333333333|11|3|2|46|6|0.3242582472660107|0.3165176025596315|3.830615909246321|-0.9090085647108476|0|0|False|1|1
59913|5,6-diethoxy-1-benzothiophene-2-carboxylic acid|CCOc1cc2cc(C(=O)O)sc2cc1OCC|18|266.318|3.3969000000000023|55.760000000000005|4|1|0.3076923076923077|5|2|2|18|0|0.9007723160401938|0.6915215858122477|2.1391265029149924|-0.922321155612722|1|0|False|1|1
59917|(2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-dipropylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-dipropylazanium;dichloride|CCC[N+](CCC)(CCNC(=O)C(=O)NCC[N+](CCC)(CCC)Cc1ccccc1Cl)Cc1ccccc1Cl|40|593.6840000000004|6.1996000000000056|58.2|2|2|0.5625|18|2|2|40|0|0.1598305732127331|0.4160641159647092|3.2538144318343623|-0.39439308350823|0|0|False|1|1
59918|(2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-dipropylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-dipropylazanium|CCC[N+](CCC)(CCNC(=O)C(=O)NCC[N+](CCC)(CCC)Cc1ccccc1Cl)Cc1ccccc1Cl|40|593.6840000000004|6.1996000000000056|58.2|2|2|0.5625|18|2|2|40|0|0.1598305732127331|0.4160641159647092|3.2538144318343623|-0.39439308350823|0|0|False|1|1
59919|(1R,2S)-2-[[(2-aminoacetyl)amino]methyl]-N,N-diethyl-1-phenylcyclopropane-1-carboxamide|CCN(CC)C(=O)C1(c2ccccc2)CC1CNC(=O)CN|22|303.4060000000001|0.8876000000000004|75.43|3|2|0.5294117647058824|7|2|1|22|4|0.7852228963210764|0.4487209164321966|3.2831275661176385|-0.4109996499039907|1|0|False|1|1
59920|[(1S,2R)-2-phenyl-2-propan-2-yloxycarbonylcyclopropyl]methylazanium;chloride|CC(C)OC(=O)C1(c2ccccc2)CC1C[NH3+]|17|234.319|1.1377999999999997|53.94|2|1|0.5|4|2|1|17|4|0.7941827622751768|0.3123825411019161|3.7605896284736726|0.3026917195091294|1|0|False|1|1
59922|[(1S,2R)-2-(4-chlorophenyl)-2-propan-2-yloxycarbonylcyclopropyl]methylazanium;chloride|CC(C)OC(=O)C1(c2ccc(Cl)cc2)CC1C[NH3+]|18|268.76399999999995|1.7911999999999997|53.94|2|1|0.5|4|2|1|18|4|0.8467861660492926|0.3281765779391755|3.799701370517412|-0.0159381934649333|1|0|False|1|1
59924|[(1S,2R)-2-(4-methylphenyl)-2-propan-2-yloxycarbonylcyclopropyl]methylazanium;chloride|Cc1ccc(C2(C(=O)OC(C)C)CC2C[NH3+])cc1|18|248.346|1.4462199999999996|53.94|2|1|0.5333333333333333|4|2|1|18|4|0.8198612999384496|0.3191149643032729|3.7797657347246334|0.1367970198685667|1|0|False|1|1
59926|[(1R,2R)-2-ethoxycarbonyl-2-phenylcyclopropyl]methylazanium;chloride|CCOC(=O)C1(c2ccccc2)CC1C[NH3+]|16|220.292|0.7493000000000001|53.94|2|1|0.4615384615384615|4|2|1|16|4|0.7611979145785626|0.3051964439289219|3.6490794434217104|0.3399262756804312|1|0|False|1|1
59928|[(1S,2R)-2-(ethylcarbamoyl)-2-phenylcyclopropyl]methylazanium;2-hydroxy-2-oxoacetate|CCNC(=O)C1(c2ccccc2)CC1C[NH3+]|16|219.308|0.3223000000000004|56.74|1|2|0.4615384615384615|4|2|1|16|4|0.7526952702650652|0.2579914385317112|3.779417904960172|-0.0490215078158937|1|0|False|1|1
59929|(1R,2S)-2-(aminomethyl)-N-ethyl-1-phenylcyclopropane-1-carboxamide|CCNC(=O)C1(c2ccccc2)CC1CN|16|218.29999999999995|1.0390999999999997|55.120000000000005|2|2|0.4615384615384615|4|2|1|16|4|0.7930324213462598|0.3120687957143199|3.189128674190941|0.041298979291075|1|0|False|1|1
59930|[(1S,2R)-2-(2-chlorophenyl)-2-(diethylcarbamoyl)cyclopropyl]methylazanium;chloride|CCN(CC)C(=O)C1(c2ccccc2Cl)CC1C[NH3+]|19|281.807|1.708|47.95|1|1|0.5333333333333333|5|2|1|19|4|0.8775218171919961|0.2762086616939018|3.885231923432216|-0.4444769487911474|1|0|False|1|1
59931|(1R)-2-(aminomethyl)-1-(2-chlorophenyl)-N,N-diethylcyclopropane-1-carboxamide|CCN(CC)C(=O)C1(c2ccccc2Cl)CC1CN|19|280.79900000000004|2.4248|46.33|2|1|0.5333333333333333|5|2|1|19|4|0.9003559410436146|0.3313626214338843|3.374404704497305|-0.3684175912273842|1|0|False|1|1
59932|[(1S,2R)-2-(3-chlorophenyl)-2-(diethylcarbamoyl)cyclopropyl]methylazanium;chloride|CCN(CC)C(=O)C1(c2cccc(Cl)c2)CC1C[NH3+]|19|281.807|1.708|47.95|1|1|0.5333333333333333|5|2|1|19|4|0.8775218171919961|0.2762086616939018|3.8209564796452336|-0.6367531755598052|1|0|False|1|1
59933|(1R)-2-(aminomethyl)-1-(3-chlorophenyl)-N,N-diethylcyclopropane-1-carboxamide|CCN(CC)C(=O)C1(c2cccc(Cl)c2)CC1CN|19|280.79900000000004|2.4248|46.33|2|1|0.5333333333333333|5|2|1|19|4|0.9003559410436146|0.3313626214338843|3.3101292607103225|-0.560693817996042|1|0|False|1|1
59934|[(1S,2R)-2-(4-chlorophenyl)-2-(diethylcarbamoyl)cyclopropyl]methylazanium;chloride|CCN(CC)C(=O)C1(c2ccc(Cl)cc2)CC1C[NH3+]|19|281.807|1.708|47.95|1|1|0.5333333333333333|5|2|1|19|4|0.8775218171919961|0.2762086616939018|3.755429556568311|-0.4544656329651736|1|0|False|1|1
59935|(1R)-2-(aminomethyl)-1-(4-chlorophenyl)-N,N-diethylcyclopropane-1-carboxamide|CCN(CC)C(=O)C1(c2ccc(Cl)cc2)CC1CN|19|280.79900000000004|2.4248|46.33|2|1|0.5333333333333333|5|2|1|19|4|0.9003559410436146|0.3313626214338843|3.244602337633399|-0.3784062754014106|1|0|False|1|1
59936|[(1S,2R)-2-(diethylcarbamoyl)-2-(4-methylphenyl)cyclopropyl]methylazanium;chloride|CCN(CC)C(=O)C1(c2ccc(C)cc2)CC1C[NH3+]|19|261.38899999999995|1.36302|47.95|1|1|0.5625|5|2|1|19|4|0.8546247165439997|0.2685104623985875|3.73664405360973|-0.3097691150702789|1|0|False|1|1
59937|(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-(4-methylphenyl)cyclopropane-1-carboxamide|CCN(CC)C(=O)C1(c2ccc(C)cc2)CC1CN|19|260.381|2.07982|46.33|2|1|0.5625|5|2|1|19|4|0.8807750445492666|0.3227534102542443|3.22581683467482|-0.2337097575065158|1|0|False|1|1
59938|[(1S,2R)-2-(dipropylcarbamoyl)-2-phenylcyclopropyl]methylazanium;2-hydroxy-2-oxoacetate|CCCN(CCC)C(=O)C1(c2ccccc2)CC1C[NH3+]|20|275.41600000000005|1.8348|47.95|1|1|0.5882352941176471|7|2|1|20|4|0.8106885730867665|0.276790802782152|3.6832586865417394|-0.230119491001015|1|0|False|1|1
59940|[(1S,2R)-2-[di(propan-2-yl)carbamoyl]-2-phenylcyclopropyl]methylazanium;chloride|CC(C)N(C(=O)C1(c2ccccc2)CC1C[NH3+])C(C)C|20|275.41600000000005|1.8316|47.95|1|1|0.5882352941176471|5|2|1|20|4|0.8754131832741473|0.2750264804533558|3.829314455772508|-0.11050980840834|1|0|False|1|1
59941|(1R,2S)-2-(aminomethyl)-1-phenyl-N,N-di(propan-2-yl)cyclopropane-1-carboxamide|CC(C)N(C(=O)C1(c2ccccc2)CC1CN)C(C)C|20|274.408|2.548400000000001|46.33|2|1|0.5882352941176471|5|2|1|20|4|0.8966391972387369|0.3297032265370071|3.3374067634648164|-0.0382534187227649|1|0|False|1|1
59942|[(1S,2R)-2-(dibutylcarbamoyl)-2-phenylcyclopropyl]methylazanium;2-hydroxy-2-oxoacetate|CCCCN(CCCC)C(=O)C1(c2ccccc2)CC1C[NH3+]|22|303.4700000000001|2.615|47.95|1|1|0.631578947368421|9|2|1|22|4|0.7487755316648287|0.2478210504314824|3.610398692505793|-0.1037292767940135|1|0|False|1|1
59944|[(1S,2R)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl-methylazanium;2-hydroxy-2-oxoacetate|CCN(CC)C(=O)C1(c2ccccc2)CC1C[NH2+]C|19|261.389|1.0059000000000005|36.92|1|1|0.5625|6|2|1|19|4|0.8149567610791945|0.2512371133487071|3.956141362976705|-0.1685368585428579|1|0|False|1|1
59945|(1R,2S)-N,N-diethyl-2-(methylaminomethyl)-1-phenylcyclopropane-1-carboxamide|CCN(CC)C(=O)C1(c2ccccc2)CC1CNC|19|260.38100000000003|2.0321|32.34|2|1|0.5625|6|2|1|19|4|0.8485976862442689|0.2967471937456464|3.244665891278593|0.1261853196636685|1|0|False|1|1
59946|[(1R,2R)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methylazanium;chloride|CCN(CC)C(=O)C1(c2ccccc2)CC1C[NH3+]|18|247.362|1.0545999999999998|47.95|1|1|0.5333333333333333|5|2|1|18|4|0.8305689644138935|0.2627585825388443|3.713787624834524|-0.1779000173507944|1|0|False|1|1
59947|[(1S,2R)-2-(dimethylcarbamoyl)-2-phenylcyclopropyl]methylazanium;chloride|CN(C)C(=O)C1(c2ccccc2)CC1C[NH3+]|16|219.308|0.2744000000000006|47.95|1|1|0.4615384615384615|3|2|1|16|4|0.779360115730193|0.2319557322318647|3.80923000286227|0.0391001359564187|1|0|False|1|1
59948|(1R)-2-(aminomethyl)-N,N-dimethyl-1-phenylcyclopropane-1-carboxamide|CN(C)C(=O)C1(c2ccccc2)CC1CN|16|218.29999999999995|0.9912|46.33|2|1|0.4615384615384615|3|2|1|16|4|0.822104860244957|0.2798839484602039|3.205525107757375|0.1294206230633875|1|0|False|1|1
59949|[(1S,2R)-2-(diethylcarbamoyl)-2-(4-fluorophenyl)cyclopropyl]methylazanium;chloride|CCN(CC)C(=O)C1(c2ccc(F)cc2)CC1C[NH3+]|19|265.352|1.1936999999999998|47.95|1|1|0.5333333333333333|5|2|1|19|4|0.8539965306645956|0.2687290145193777|3.762304704497304|-0.5727212446803842|1|0|False|1|1
59950|(1R)-2-(aminomethyl)-N,N-diethyl-1-(4-fluorophenyl)cyclopropane-1-carboxamide|CCN(CC)C(=O)C1(c2ccc(F)cc2)CC1CN|19|264.344|1.9105|46.33|2|1|0.5333333333333333|5|2|1|19|4|0.8827409508971056|0.3232947171520226|3.2514774855623942|-0.496661887116621|1|0|False|1|1
59952|5-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),7,9,11(15),12-heptaen-6-one|O=c1cc2ccc3cccc4ccc([nH]1)c2c34|17|219.243|3.2723000000000013|32.86|1|1|0.0|0|4|4|17|0|0.4522182940038763|0.2516133406886017|2.180530274148248|-0.0583275312755588|1|0|False|1|1
60013|(2-chlorophenyl)methyl-[5-[[2-[5-[(2-chlorophenyl)methyl-diethylazaniumyl]pentylamino]-2-oxoacetyl]amino]pentyl]-diethylazanium;diiodide|CC[N+](CC)(CCCCCNC(=O)C(=O)NCCCCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|42|621.7380000000004|6.979800000000007|58.2|2|2|0.5882352941176471|20|2|2|42|0|0.0952732746817742|0.4021328907047584|3.1019373726670105|-0.4290447572360285|0|0|False|1|1
60014|(2-chlorophenyl)methyl-[5-[[2-[5-[(2-chlorophenyl)methyl-diethylazaniumyl]pentylamino]-2-oxoacetyl]amino]pentyl]-diethylazanium|CC[N+](CC)(CCCCCNC(=O)C(=O)NCCCCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|42|621.7380000000004|6.979800000000007|58.2|2|2|0.5882352941176471|20|2|2|42|0|0.0952732746817742|0.4021328907047584|3.1019373726670105|-0.4290447572360285|0|0|False|1|1
60017|3-(2-tert-butyl-3-methyl-1,3-oxazolidin-5-yl)phenol|CN1CC(c2cccc(O)c2)OC1C(C)(C)C|17|235.327|2.767500000000001|32.7|3|1|0.5714285714285714|1|2|1|17|4|0.8121075425919936|0.2835200011730295|3.5377231017534|0.3871394284574176|1|0|False|1|1
60018|3,7-dinitrofluoranthene|O=[N+]([O-])c1cccc2c1-c1cccc3c([N+](=O)[O-])ccc-2c13|22|292.25|4.303600000000002|86.28|4|0|0.0|2|4|3|22|0|0.4067617049069634|0.5826487469830002|2.2663365085515217|-0.5056705702927182|1|0|False|1|1
60019|(7S,8S)-7,8-dihydrofluoranthene-7,8-diol|OC1C=CC2=C(c3cccc4cccc2c34)C1O|18|236.27|2.3556000000000004|40.46|2|2|0.125|0|4|2|18|4|0.7368175587119818|0.3337030190200693|3.442576512408489|1.0867726729267442|1|0|False|1|1
60020|1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride|CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1|30|417.38700000000006|2.904300000000001|74.57|5|2|0.238095238095238|3|4|3|30|2|0.6857014799619972|0.8790789310773051|3.083383220432342|-0.7809975108169667|1|0|False|1|1
60021|1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid|CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1|30|417.38700000000006|2.904300000000001|74.57|5|2|0.238095238095238|3|4|3|30|2|0.6857014799619972|0.8790789310773051|3.083383220432342|-0.7809975108169667|1|0|False|1|1
60022|4-cyclopentyloxy-3-methoxyaniline|COc1cc(N)ccc1OC1CCCC1|15|207.273|2.5988000000000007|44.48|3|1|0.5|3|2|1|15|0|0.7746925952798216|0.3449465204084284|1.8798043173727887|0.17782624352648|1|0|False|1|1
60023|(3-methoxy-4-pent-4-enoxyphenyl)azanium;bromide|C=CCCCOc1ccc([NH3+])cc1OC|15|208.281|1.9136|46.10000000000001|2|1|0.3333333333333333|6|1|1|15|0|0.5731095511003828|0.3069376770897441|2.920151800122598|0.24717789276936|1|0|False|1|1
60024|3-methoxy-4-pent-4-enoxyaniline|C=CCCCOc1ccc(N)cc1OC|15|207.273|2.6224000000000007|44.48|3|1|0.3333333333333333|6|1|1|15|0|0.4427969538748434|0.3759042445255917|1.9722507012215|0.1393288207342466|1|0|False|1|1
60025|5-methyl-6-nitrochrysene|Cc1c([N+](=O)[O-])c2ccccc2c2ccc3ccccc3c12|22|287.31800000000004|5.362820000000004|43.14|2|0|0.0526315789473684|1|4|4|22|0|0.2684268063762505|0.3051366188201442|2.092147533010934|-0.2352947973386863|0|0|False|1|1
60026|(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid|CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1|23|317.42900000000014|3.260900000000001|66.4|2|2|0.5789473684210527|6|2|1|23|2|0.8460610896604897|0.3822123089744124|2.343851978508578|-0.2339446601761826|1|0|False|1|1
60028|1-(3-aminophenyl)-2-[methyl(propan-2-yl)amino]ethanol|CC(C)N(C)CC(O)c1cccc(N)c1|15|208.305|1.6424|49.49|3|2|0.5|4|1|1|15|2|0.7395530062569248|0.3736837527403019|2.6638919589540446|-0.9144011205043396|1|0|False|1|1
60029|1-(3-aminophenyl)-2-[methyl(propyl)amino]ethanol|CCCN(C)CC(O)c1cccc(N)c1|15|208.305|1.644|49.49|3|2|0.5|5|1|1|15|2|0.7232528687322488|0.3829703273184567|2.609569022743914|-1.0924081729974398|1|0|False|1|1
60040|2-(4-chlorophenyl)sulfanylacetic acid;2-(dimethylamino)ethanol|O=C(O)CSc1ccc(Cl)cc1|12|202.662|2.5167|37.3|2|1|0.125|3|1|1|12|0|0.7658115837109675|0.2673195540413237|1.6745863166525936|-1.466197556949|1|0|False|1|1
60041|2-(4-chlorophenyl)sulfanylacetic acid;2-(dimethylamino)-2-(hydroxymethyl)propane-1,3-diol|O=C(O)CSc1ccc(Cl)cc1|12|202.662|2.5167|37.3|2|1|0.125|3|1|1|12|0|0.7658115837109675|0.2673195540413237|1.6745863166525936|-1.466197556949|1|0|False|1|1
60045|2-(4-chlorophenyl)sulfanylacetic acid;2-(1,3-oxazolidin-3-yl)ethanol|O=C(O)CSc1ccc(Cl)cc1|12|202.662|2.5167|37.3|2|1|0.125|3|1|1|12|0|0.7658115837109675|0.2673195540413237|1.6745863166525936|-1.466197556949|1|0|False|1|1
60047|2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4-dichlorophenyl)sulfanylacetic acid|O=C(O)CSc1ccc(Cl)cc1Cl|13|237.107|3.1701000000000006|37.3|2|1|0.125|3|1|1|13|0|0.8200774125917945|0.2783827339033813|1.9208845851736616|-1.5521929101458458|1|0|False|1|1
60048|2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,5-dichlorophenyl)sulfanylacetic acid|O=C(O)CSc1cc(Cl)ccc1Cl|13|237.107|3.1701000000000006|37.3|2|1|0.125|3|1|1|13|0|0.8200774125917945|0.2783827339033813|1.9366929368220127|-1.6964718969707688|1|0|False|1|1
60049|2-(2,5-dichlorophenyl)sulfanylacetic acid|O=C(O)CSc1cc(Cl)ccc1Cl|13|237.107|3.1701000000000006|37.3|2|1|0.125|3|1|1|13|0|0.8200774125917945|0.2783827339033813|1.9366929368220127|-1.6964718969707688|1|0|False|1|1
60052|2-hydroxyethylazanium;2-(4-nitrophenyl)sulfanylacetate|O=C([O-])CSc1ccc([N+](=O)[O-])cc1|14|212.206|0.4367999999999997|83.27|5|0|0.125|4|1|1|14|0|0.4104340262491083|0.3883281142339251|2.5694016383237166|-1.6989938936294289|1|0|False|1|1
60053|bis(2-hydroxyethyl)azanium;2-(4-nitrophenyl)sulfanylacetate|O=C([O-])CSc1ccc([N+](=O)[O-])cc1|14|212.206|0.4367999999999997|83.27|5|0|0.125|4|1|1|14|0|0.4104340262491083|0.3883281142339251|2.5694016383237166|-1.6989938936294289|1|0|False|1|1
60054|2-aminoethanol;2-(2,4-dinitrophenyl)sulfanylacetic acid|O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|17|258.211|1.6796999999999995|123.58|6|1|0.125|5|1|1|17|0|0.483538615736772|0.4428106897088898|2.1943865818405577|-1.6137944737858232|1|0|False|1|1
60055|2-(2,4-dinitrophenyl)sulfanylacetic acid|O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|17|258.211|1.6796999999999995|123.58|6|1|0.125|5|1|1|17|0|0.483538615736772|0.4428106897088898|2.1943865818405577|-1.6137944737858232|1|0|False|1|1
60056|2-(2,4-dinitrophenyl)sulfanylacetic acid;2-(2-hydroxyethylamino)ethanol|O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|17|258.211|1.6796999999999995|123.58|6|1|0.125|5|1|1|17|0|0.483538615736772|0.4428106897088898|2.1943865818405577|-1.6137944737858232|1|0|False|1|1
60057|2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4-dinitrophenyl)sulfanylacetic acid|O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|17|258.211|1.6796999999999995|123.58|6|1|0.125|5|1|1|17|0|0.483538615736772|0.4428106897088898|2.1943865818405577|-1.6137944737858232|1|0|False|1|1
60058|2-(N-acetyl-4-chloroanilino)-N,N-dimethylacetamide|CC(=O)N(CC(=O)N(C)C)c1ccc(Cl)cc1|17|254.717|1.7811|40.620000000000005|2|0|0.3333333333333333|3|1|1|17|0|0.8250976099909864|0.2393826989223599|2.0488419664559405|-1.6929908141942824|1|0|False|1|1
60061|3-[(6-amino-2-oxo-1H-pyridin-3-yl)diazenyl]-2,4,6-triiodobenzoic acid|Nc1ccc(N=Nc2c(I)cc(I)c(C(=O)O)c2I)c(=O)[nH]1|22|635.9250000000001|3.8845|120.9|5|3|0.0|3|2|2|22|0|0.3502469488818681|0.6357324854666063|3.5768513884775004|-0.3153798812985272|0|0|True|1|1
60062|7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride|NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1|25|365.79200000000014|2.3645|88.56|5|2|0.4117647058823529|3|4|2|25|2|0.8712983696767713|0.7598089870624094|3.087492089901432|-0.6021181376450798|1|0|False|1|1
60063|7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid|NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1|25|365.79200000000014|2.3645|88.56|5|2|0.4117647058823529|3|4|2|25|2|0.8712983696767713|0.7598089870624094|3.087492089901432|-0.6021181376450798|1|0|False|1|1
60066|2,5,8,18,21,24-hexaoxa-12,28-dithia-14,30-diazapentacyclo[23.7.0.09,17.011,15.027,31]dotriaconta-1(25),9(17),10,13,15,26,29,31-octaene-13,29-diamine|Nc1nc2cc3c(cc2s1)OCCOCCOc1cc2nc(N)sc2cc1OCCOCCO3|34|504.5900000000003|3.332600000000001|133.20000000000002|12|2|0.3636363636363636|0|5|4|34|0|0.3672232305939591|0.3017085140161046|3.2691438336049856|-0.8211895296354352|0|0|False|1|1
60067|15,32-dimethyl-2,5,8,19,22,25-hexaoxa-12,29-diazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,14,16,27,31,33-octaene-13,30-dione|Cc1cc(=O)[nH]c2cc3c(cc12)OCCOCCOc1cc2[nH]c(=O)cc(C)c2cc1OCCOCCO3|38|522.5540000000003|3.2486400000000017|121.1|8|2|0.3571428571428571|0|5|4|38|0|0.3611361922766263|0.4449669045368505|3.247587181612202|-0.3244382483602789|0|0|False|1|1
60068|15,29-dimethyl-2,5,8,19,22,25-hexaoxa-12,32-diazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,14,16,27,29,33-octaene-13,31-dione|Cc1cc(=O)[nH]c2cc3c(cc12)OCCOCCOc1cc2c(C)cc(=O)[nH]c2cc1OCCOCCO3|38|522.5540000000003|3.248640000000001|121.1|8|2|0.3571428571428571|0|5|4|38|0|0.3611361922766263|0.4449669045368505|3.247587181612202|-0.3244382483602789|0|0|False|1|1
60069|2,5,8,18,21,24-hexaoxa-12,30-dithia-14,28-diazapentacyclo[23.7.0.09,17.011,15.027,31]dotriaconta-1(25),9(17),10,13,15,26,28,31-octaene-13,29-diamine|Nc1nc2cc3c(cc2s1)OCCOCCOc1cc2sc(N)nc2cc1OCCOCCO3|34|504.5900000000003|3.332600000000001|133.20000000000002|12|2|0.3636363636363636|0|5|4|34|0|0.3672232305939591|0.3017085140161046|3.2691438336049856|-0.8211895296354352|0|0|False|1|1
60071|3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one|CCN(CC)CCOc1ccccc1OC(=Cc1ccccc1)C(C)=O|26|353.4620000000001|4.416100000000004|38.77|4|0|0.3181818181818182|10|2|2|26|0|0.4682196885893938|0.4489591663612895|2.252259634993808|-0.3111580305492614|1|0|False|1|1
60073|3-[4-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one|CCN(CC)CCOc1ccc(OC(=Cc2ccccc2)C(C)=O)cc1|26|353.4620000000001|4.416100000000005|38.77|4|0|0.3181818181818182|10|2|2|26|0|0.4682196885893937|0.4489591663612895|2.2302348948690653|-0.4710070615941308|1|0|False|1|1
60075|3-[2-[3-(tert-butylamino)propoxy]phenoxy]-4-phenylbut-3-en-2-one|CC(=O)C(=Cc1ccccc1)Oc1ccccc1OCCCNC(C)(C)C|27|367.4890000000002|4.852500000000004|47.56|4|1|0.3478260869565217|9|2|2|27|0|0.3908388004912582|0.6400780613171362|2.3247040994898445|-0.0889024561232147|1|0|False|1|1
60078|2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-[3-(3-oxo-1-phenylbutan-2-yl)oxyphenoxy]ethyl]azanium|CC[NH+](CC)CCOc1cccc(OC(Cc2ccccc2)C(C)=O)c1|26|356.4860000000001|2.5692000000000004|39.97|3|1|0.4090909090909091|11|2|2|26|2|0.6726596197846862|0.4473354813502181|3.463160419010878|-0.2718143081913231|1|0|False|1|1
60079|3-[3-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-one|CCN(CC)CCOc1cccc(OC(Cc2ccccc2)C(C)=O)c1|26|355.47800000000007|3.986300000000004|38.77|4|0|0.4090909090909091|11|2|2|26|2|0.6109484998244741|0.4356133820967346|2.5574965936470537|-0.7567894901824767|1|0|False|1|1
60082|3-carboxy-3,5-dihydroxy-5-oxopentanoate;diethyl-[2-[2-(3-hydroxy-1-phenylbutan-2-yl)oxyphenoxy]ethyl]azanium|CC[NH+](CC)CCOc1ccccc1OC(Cc1ccccc1)C(C)O|26|358.50200000000007|2.361|43.13|3|2|0.4545454545454545|11|2|2|26|4|0.6480602495775153|0.4619246598853704|3.7564173390339217|0.1847967089008192|1|0|False|1|1
60083|3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol|CCN(CC)CCOc1ccccc1OC(Cc1ccccc1)C(C)O|26|357.494|3.7781000000000033|41.93000000000001|4|1|0.4545454545454545|11|2|2|26|4|0.6645222760351981|0.5307654434937895|2.850753513670096|-0.3001784730903347|1|0|False|1|1
60086|3-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]but-3-en-2-one|C=C(Oc1ccccc1OCC(O)CNC(C)(C)C)C(C)=O|22|307.39000000000004|2.2959000000000005|67.78999999999999|5|2|0.4705882352941176|8|1|1|22|2|0.5695964392815064|0.5348739205997088|2.947873885733234|-0.1602231265519167|1|0|False|1|1
60090|4-phenyl-3-[2-(2-piperidin-1-ylethoxy)phenoxy]but-3-en-2-one|CC(=O)C(=Cc1ccccc1)Oc1ccccc1OCCN1CCCCC1|27|365.4730000000003|4.560200000000004|38.77|4|0|0.3478260869565217|8|3|2|27|0|0.5077195701568817|0.5717349398183551|2.192197237397906|-0.3035135588365888|1|0|False|1|1
60092|3-[2-(2-morpholin-4-ylethoxy)phenoxy]-4-phenylbut-3-en-2-one|CC(=O)C(=Cc1ccccc1)Oc1ccccc1OCCN1CCOCC1|27|367.4450000000003|3.406500000000001|48.0|5|0|0.3181818181818182|8|3|2|27|0|0.5285950773474725|0.6253758806809198|2.2495921741067644|-0.476701897935659|1|0|False|1|1
60094|3-[2-[3-(dimethylamino)propoxy]phenoxy]-4-phenylbut-3-en-2-one|CC(=O)C(=Cc1ccccc1)Oc1ccccc1OCCCN(C)C|25|339.4350000000002|4.0260000000000025|38.77|4|0|0.2857142857142857|9|2|2|25|0|0.3927844057641398|0.4958240441985032|2.1978293510195464|-0.0788776750017519|1|0|False|1|1
60099|4-phenyl-3-[2-(3-piperidin-1-ylpropoxy)phenoxy]but-3-en-2-one|CC(=O)C(=Cc1ccccc1)Oc1ccccc1OCCCN1CCCCC1|28|379.50000000000034|4.950300000000004|38.77|4|0|0.375|9|3|2|28|0|0.3509967976703931|0.5142202581918892|2.210844130028516|-0.3337341808645679|1|0|False|1|1
60101|3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one|CC(=O)C(=Cc1ccccc1)Oc1ccccc1OCCCN1CCN(C)CC1|29|394.5150000000003|3.711800000000002|42.010000000000005|5|0|0.375|9|3|2|29|0|0.3684473478882182|0.5494737585514617|2.2771698665761715|-0.4130205931221998|1|0|False|1|1
60112|tert-butyl-[2-hydroxy-3-[4-(3-oxobut-1-en-2-yloxy)phenoxy]propyl]azanium;bromide|C=C(Oc1ccc(OCC(O)C[NH2+]C(C)(C)C)cc1)C(C)=O|22|308.398|1.2696999999999992|72.37|4|2|0.4705882352941176|8|1|1|22|2|0.5602337709806294|0.510046844584722|3.7280154763460094|0.056199908629465|1|0|False|1|1
60113|3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]but-3-en-2-one|C=C(Oc1ccc(OCC(O)CNC(C)(C)C)cc1)C(C)=O|22|307.39000000000004|2.2959000000000005|67.78999999999999|5|2|0.4705882352941176|8|1|1|22|2|0.5695964392815064|0.5348739205997088|2.9029442899053333|-0.1903302099323984|1|0|False|1|1
60118|N-[5-(4-aminophenoxy)pentyl]-2,2,2-trichloroacetamide|Nc1ccc(OCCCCCNC(=O)C(Cl)(Cl)Cl)cc1|20|339.65|3.3043000000000013|64.35|3|2|0.4615384615384615|7|1|1|20|0|0.4549350086339424|0.4755801112284588|2.161268522664166|-0.7420773374105698|1|0|True|1|1
60120|2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)naphthalen-1-ol|Oc1c(CC2CC3CCN2CC3)ccc2ccccc12|20|267.372|3.5722000000000023|23.47|2|1|0.4444444444444444|2|5|2|20|2|0.8988186783543344|0.3379282645432806|3.625922872193822|0.132638458112255|1|0|False|1|1
60121|3-methoxy-4-(5-methylsulfanylpentoxy)aniline|COc1cc(N)ccc1OCCCCCSC|17|255.38299999999992|3.1895000000000016|44.48|4|1|0.5384615384615384|8|1|1|17|0|0.5721242958707566|0.4450495264173039|1.961677158763635|-0.4818044532544117|1|0|False|1|1
60122|3-methoxy-4-(5-methylsulfonylpentoxy)aniline|COc1cc(N)ccc1OCCCCCS(C)(=O)=O|19|287.381|1.8711|78.62|5|1|0.5384615384615384|8|1|1|19|0|0.5830743693501937|0.5167578101779521|1.9855314879032164|-0.521567053896258|1|0|False|1|1
60123|diethyl-[2-[(2-octoxyphenyl)methylamino]-2-oxoethyl]azanium;chloride|CCCCCCCCOc1ccccc1CNC(=O)C[NH+](CC)CC|25|349.5390000000002|2.966800000000001|42.77|2|2|0.6666666666666666|14|1|1|25|0|0.5072018019521116|0.264378048438166|2.8933587117996105|-0.608204875426864|1|0|False|1|1
60124|2-(diethylamino)-N-[(2-octoxyphenyl)methyl]acetamide|CCCCCCCCOc1ccccc1CNC(=O)CN(CC)CC|25|348.53100000000023|4.383900000000003|41.57|3|1|0.6666666666666666|14|1|1|25|0|0.507215498133007|0.319018586053029|1.9837015070325457|-1.179509705700264|1|0|False|1|1
60125|2-(5-methoxy-2-methyl-1-phenacylindol-3-yl)acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2CC(=O)c1ccccc1|25|337.375|3.468320000000002|68.53|4|1|0.2|6|3|3|25|0|0.6994389605706518|0.8544875778144384|2.042395631781037|-0.7233802205089799|1|0|True|1|1
60126|2-[5-methoxy-2-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]indol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2CC(=O)c1ccc(C)cc1|26|351.40200000000004|3.776740000000002|68.53|4|1|0.238095238095238|6|3|3|26|0|0.6864245105101632|0.8670472944229309|2.087873720232892|-0.8050483468029037|1|0|True|1|1
60127|2-[1-(2-cyclohexyl-2-oxoethyl)-5-methoxy-2-methylindol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2CC(=O)C1CCCCC1|25|343.4230000000002|3.734820000000002|68.53|4|1|0.5|6|3|2|25|0|0.867479819136069|0.78269117205958|2.3252250823304887|-0.5190914227304401|1|0|True|1|1
60128|2-[7-(4-methoxybenzoyl)-2-methyl-1H-indol-3-yl]acetic acid|COc1ccc(C(=O)c2cccc3c(CC(=O)O)c(C)[nH]c23)cc1|24|323.348|3.343020000000001|79.39000000000001|3|2|0.1578947368421052|5|3|3|24|0|0.7058075571860888|0.7320203847667536|2.105841299971649|-0.5295252968574417|1|0|True|1|1
60129|2-[1-[2-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-methylindol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2CC(=O)c1ccc(Cl)cc1|26|371.8200000000001|4.1217200000000025|68.53|4|1|0.2|6|3|3|26|0|0.661574684045067|0.883271401147111|2.1014410279251994|-0.9223801964778652|1|0|True|1|1
60130|2-(N-(2-chloroacetyl)anilino)-N,N-diethylacetamide|CCN(CC)C(=O)CN(C(=O)CCl)c1ccccc1|19|282.771|2.1268|40.620000000000005|2|0|0.4285714285714285|6|1|1|19|0|0.7501375367154073|0.2703496971454298|2.1467060441162342|-1.5773045587910424|1|0|False|1|1
60131|2-(2,4-dinitrophenyl)-1,3-dinitrobenzene|O=[N+]([O-])c1ccc(-c2c([N+](=O)[O-])cccc2[N+](=O)[O-])c([N+](=O)[O-])c1|24|334.20000000000005|2.986400000000001|172.56|8|0|0.0|5|2|2|24|0|0.5919835154052303|0.3897200698765167|2.410123188605402|-0.789054008193875|0|0|False|1|1
60132|1,2-dinitro-4-(3-nitrophenyl)benzene|O=[N+]([O-])c1cccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1|21|289.203|3.0782000000000016|129.42000000000002|6|0|0.0|4|2|2|21|0|0.6275067780099787|0.5305003989869876|2.115920543509091|-1.0163450629380957|1|0|False|1|1
60133|1,2-dinitro-4-(4-nitrophenyl)benzene|O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1|21|289.203|3.0782000000000016|129.42000000000002|6|0|0.0|4|2|2|21|0|0.6275067780099787|0.5305003989869876|2.0660792479625343|-0.8927000728964284|1|0|False|1|1
60134|4-(2,4-dinitrophenyl)-1,2-dinitrobenzene|O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c([N+](=O)[O-])c1|24|334.20000000000005|2.986400000000001|172.56|8|0|0.0|5|2|2|24|0|0.5919835154052303|0.3897200698765167|2.377682082836173|-0.7699229918331666|0|0|False|1|1
60140|benzyl-[3-[3-[3-[benzyl(diethyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-diethylazanium;dichloride|CC[N+](CC)(Cc1ccccc1)CC(O)COc1cccc(OCC(O)C[N+](CC)(CC)Cc2ccccc2)c1|40|550.7840000000004|5.279600000000006|58.92|4|2|0.4705882352941176|18|3|3|40|4|0.211723090067188|0.673653161604553|3.711999238602462|-0.1438874661600467|0|0|False|1|1
60141|benzyl-[3-[3-[3-[benzyl(diethyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-diethylazanium|CC[N+](CC)(Cc1ccccc1)CC(O)COc1cccc(OCC(O)C[N+](CC)(CC)Cc2ccccc2)c1|40|550.7840000000004|5.279600000000006|58.92|4|2|0.4705882352941176|18|3|3|40|4|0.211723090067188|0.673653161604553|3.711999238602462|-0.1438874661600467|0|0|False|1|1
60146|5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrochloride|CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1|28|408.5200000000001|2.3409000000000004|99.88|6|2|0.4|11|2|2|28|2|0.55378695740702|0.5826643361410281|2.594170970611607|-1.0244336351004502|1|0|False|1|1
60147|5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide|CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1|28|408.5200000000001|2.3409000000000004|99.88|6|2|0.4|11|2|2|28|2|0.55378695740702|0.5826643361410281|2.594170970611607|-1.0244336351004502|1|0|False|1|1
60148|8-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1,3,7-trimethylpurine-2,6-dione|CC(Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C)C(O)c1ccccc1|25|343.387|0.5046999999999999|94.08|8|2|0.3529411764705882|4|3|3|25|4|0.7195974634401805|0.6013872210120674|3.2463584938427807|-0.7719514536043839|1|0|False|1|1
60149|1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one|O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1|31|440.9500000000002|4.627600000000004|40.510000000000005|3|1|0.375|5|5|3|31|0|0.6281222024796651|0.7047050954060416|2.573962165140859|-1.4448765348987649|1|1|False|1|1
60153|3-chloro-5-[(dimethylamino)methyl]-5-methyl-4-phenylfuran-2-one|CN(C)CC1(C)OC(=O)C(Cl)=C1c1ccccc1|18|265.74|2.5136000000000003|29.54|3|0|0.3571428571428571|3|2|1|18|2|0.7868254466681686|0.2771241926145065|3.175393222185998|0.1386812800856778|1|0|False|1|1
60154|3-chloro-5-methyl-5-(morpholin-4-ylmethyl)-4-phenylfuran-2-one|CC1(CN2CCOCC2)OC(=O)C(Cl)=C1c1ccccc1|21|307.777|2.2842|38.77|4|0|0.4375|3|3|1|21|2|0.8032305440431813|0.3592489220949906|3.125249768274605|-0.2649891290418|1|0|False|1|1
60156|2-(2-chloroacridin-9-yl)sulfanylacetic acid|O=C(O)CSc1c2ccccc2nc2ccc(Cl)cc12|20|303.77000000000004|4.2181000000000015|50.19|3|1|0.0666666666666666|3|3|3|20|0|0.5812347589063446|0.6169975586879332|2.0806429208975104|-1.0235742252832898|1|0|False|1|1
60158|2-(2-chloroacridin-9-yl)sulfanylacetate;morpholin-4-ium|O=C([O-])CSc1c2ccccc2nc2ccc(Cl)cc12|20|302.762|2.883400000000001|53.02|4|0|0.0666666666666666|3|3|3|20|0|0.5512729385202167|0.6044521468553326|2.543194337901559|-1.15062434123454|1|0|False|1|1
60159|2-(2-chloroacridin-9-yl)sulfanylacetate;piperidin-1-ium|O=C([O-])CSc1c2ccccc2nc2ccc(Cl)cc12|20|302.762|2.883400000000001|53.02|4|0|0.0666666666666666|3|3|3|20|0|0.5512729385202167|0.6044521468553326|2.543194337901559|-1.15062434123454|1|0|False|1|1
60160|2-(2-chloroacridin-9-yl)sulfanylacetate;diethylazanium|O=C([O-])CSc1c2ccccc2nc2ccc(Cl)cc12|20|302.762|2.883400000000001|53.02|4|0|0.0666666666666666|3|3|3|20|0|0.5512729385202167|0.6044521468553326|2.543194337901559|-1.15062434123454|1|0|False|1|1
60161|2-(2-chloroacridin-9-yl)sulfanylacetate;diethyl(2-hydroxyethyl)azanium|O=C([O-])CSc1c2ccccc2nc2ccc(Cl)cc12|20|302.762|2.883400000000001|53.02|4|0|0.0666666666666666|3|3|3|20|0|0.5512729385202167|0.6044521468553326|2.543194337901559|-1.15062434123454|1|0|False|1|1
60162|1-(4-aminophenyl)-2-[butyl(methyl)amino]ethanol|CCCCN(C)CC(O)c1ccc(N)cc1|16|222.332|2.0341000000000005|49.49|3|2|0.5384615384615384|6|1|1|16|2|0.72408829701658|0.3943408709831238|2.495355392421537|-0.8402634649662872|1|0|False|1|1
60163|1-(3-aminophenyl)-2-[butyl(methyl)amino]ethanol|CCCCN(C)CC(O)c1cccc(N)c1|16|222.332|2.0341000000000005|49.49|3|2|0.5384615384615384|6|1|1|16|2|0.72408829701658|0.3943408709831238|2.558062735078881|-0.9820907882268496|1|0|False|1|1
60164|6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid|COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2|31|412.5290000000003|6.681400000000005|46.53|2|1|0.3928571428571428|4|7|3|31|0|0.5197041292773107|0.5686730729086581|3.448688324990732|0.0991221520391968|0|0|False|1|1
60165|1-[10-(3-piperidin-1-ylpropyl)phenoxazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN1CCCCC1)c1ccccc1O2|26|350.462|5.009000000000005|32.78|4|0|0.4090909090909091|5|4|2|26|0|0.7098336629896063|0.5557129352912857|2.1526778700304625|-1.0018516553380576|0|0|True|1|1
60166|1-[10-[3-(4-hydroxypiperidin-1-yl)propyl]phenoxazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1O2|27|366.46100000000007|3.979800000000004|53.010000000000005|5|1|0.4090909090909091|5|4|2|27|0|0.8114284725296286|0.7862755153707018|2.2862638316605075|-0.7673356035107813|1|0|True|1|1
60170|7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;iodide|NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12|20|292.34|-0.4447999999999987|87.51|4|2|0.3076923076923077|3|3|1|20|4|0.5821295215196399|0.4564787414518327|3.618950719508773|0.4423247441629751|1|0|False|1|1
60171|7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12|20|292.34|-0.4447999999999987|87.51|4|2|0.3076923076923077|3|3|1|20|4|0.5821295215196399|0.4564787414518327|3.618950719508773|0.4423247441629751|1|0|False|1|1
60172|2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid|Nc1ncnc2c1ncn2CCOCP(=O)(O)O|18|273.1889999999999|-0.4397000000000001|136.38000000000002|7|3|0.375|5|2|2|18|0|0.4922663812517228|0.4783070415354447|2.81960404137653|-0.5983584111205168|1|0|False|1|1
60174|2-[[2-[2-[diethyl-[(2-iodophenyl)methyl]azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-[(2-iodophenyl)methyl]azanium;dibromide|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1I)Cc1ccccc1I|36|720.4780000000001|4.541600000000005|58.2|2|2|0.5|14|2|2|36|0|0.171346556989678|0.3612008580271064|3.333120656178667|-0.3694501782185332|0|0|False|1|1
60175|2-[[2-[2-[diethyl-[(2-iodophenyl)methyl]azaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl-diethyl-[(2-iodophenyl)methyl]azanium|CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1I)Cc1ccccc1I|36|720.4780000000001|4.541600000000005|58.2|2|2|0.5|14|2|2|36|0|0.171346556989678|0.3612008580271064|3.333120656178667|-0.3694501782185332|0|0|False|1|1
60178|1-(4-heptoxyphenyl)ethanamine|CCCCCCCOc1ccc(C(C)N)cc1|17|235.371|4.055500000000002|35.25|2|1|0.6|8|1|1|17|2|0.6896871287094799|0.2893024430036183|2.123078306606068|-0.3162229408891529|1|0|False|1|1
60179|3-methoxy-4-octoxyaniline|CCCCCCCCOc1ccc(N)cc1OC|18|251.37|4.016700000000003|44.48|3|1|0.6|9|1|1|18|0|0.5323422113608651|0.3403836128741841|1.7233602223720048|-0.1417801606173888|1|0|False|1|1
60181|5-phenyl-1-propyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine|CCCN1CCCC2C(c3ccccc3)c3ccccc3C21|22|291.43800000000005|4.995200000000005|3.24|1|0|0.4285714285714285|3|4|2|22|6|0.7693185435248554|0.337107322539174|3.0740381380787287|-0.0846665375000954|1|0|False|1|1
60182|4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid|CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1|30|461.3860000000001|4.0119000000000025|95.94|4|2|0.5714285714285714|14|1|1|30|2|0.4084054154434649|0.441712893497145|2.716005433863927|-0.7650007993636568|1|0|False|1|1
60185|3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]aniline|COc1ccc(OCCCOc2ccc(N)cc2OC)cc1|22|303.358|3.133900000000001|62.94|5|1|0.2941176470588235|8|2|2|22|0|0.5993855800924106|0.7414722380168252|1.7151585220219232|-0.4191800097842909|1|0|False|1|1
60187|1-(4-pentoxyphenyl)ethanamine|CCCCCOc1ccc(C(C)N)cc1|15|207.317|3.275300000000001|35.25|2|1|0.5384615384615384|6|1|1|15|2|0.7264899174357041|0.2904165454648001|2.0754658600529456|-0.4294803120423732|1|0|False|1|1
60188|methyl-[4-[3-[4-(methylazaniumyl)phenoxy]propoxy]phenyl]azanium;dichloride|C[NH2+]c1ccc(OCCCOc2ccc([NH2+]C)cc2)cc1|21|288.391|1.1839000000000006|51.68|2|2|0.2941176470588235|8|2|2|21|0|0.5660472015431074|0.468208432116506|3.637571993698247|-0.2586462413054762|1|0|True|1|1
60189|N-methyl-4-[3-[4-(methylamino)phenoxy]propoxy]aniline|CNc1ccc(OCCCOc2ccc(NC)cc2)cc1|21|286.375|3.6179000000000014|42.52|4|2|0.2941176470588235|8|2|2|21|0|0.7273963472989995|0.6523640829671535|1.7996562307726478|-0.3685853168963809|1|0|True|1|1
60190|N-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]benzamide|O=C(NCc1nc2ccccc2[nH]c(-c2ccccc2)c2cc(Cl)ccc2n1)c1ccccc1|34|464.9560000000002|6.485900000000004|70.67|3|2|0.0357142857142857|4|5|5|34|0|0.3192454670319453|0.5706944338965628|2.632472163342374|-1.1153308310889416|0|1|False|1|1
60191|N-[(2-chloro-13-phenyl-12H-benzo[d][1,3,7]benzotriazonin-6-yl)methyl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)NCc2nc3ccccc3[nH]c(-c3ccccc3)c3cc(Cl)ccc3n2)cc(OC)c1OC|40|555.0340000000002|6.511700000000005|98.36|6|2|0.1290322580645161|7|5|5|40|0|0.2378098723616535|0.6406497497806309|2.910525004993658|-0.8837424377056976|0|1|False|1|1
60193|N,N-dimethyl-2-(4-propoxyanilino)acetamide|CCCOc1ccc(NCC(=O)N(C)C)cc1|17|236.315|1.9755|41.57|3|1|0.4615384615384615|6|1|1|17|0|0.8207855879378814|0.3773905597627585|1.7881608535263176|-1.6478002918255763|1|0|True|1|1
60194|3-(3,5-ditert-butyl-4-hydroxyanilino)benzoic acid|CC(C)(C)c1cc(Nc2cccc(C(=O)O)c2)cc(C(C)(C)C)c1O|25|341.45100000000014|5.429000000000005|69.56|3|3|0.3809523809523809|3|2|2|25|0|0.6511761324370572|0.5677059254802969|2.1743938935193|-0.4331897192295359|0|0|False|1|1
60195|3-methoxy-4-(5-phenylsulfanylpentoxy)aniline|COc1cc(N)ccc1OCCCCCSc1ccccc1|22|317.45399999999995|4.618800000000004|44.48|4|1|0.3333333333333333|9|2|2|22|0|0.4162783495390516|0.599793983453723|1.8917505206482943|-0.781937559007318|1|0|False|1|1
60196|3-methoxy-4-(5-phenoxypentoxy)aniline|COc1cc(N)ccc1OCCCCCOc1ccccc1|22|301.3859999999999|3.905500000000004|53.71000000000001|4|1|0.3333333333333333|9|2|2|22|0|0.5634411154101215|0.6173363878898976|1.709160857186756|-0.4353399068906363|1|0|False|1|1
60200|1-(4-hexoxyphenyl)ethanamine|CCCCCCOc1ccc(C(C)N)cc1|16|221.344|3.6654000000000018|35.25|2|1|0.5714285714285714|7|1|1|16|2|0.7129920469340337|0.2945189849210773|2.098882315498459|-0.335986874694725|1|0|False|1|1
60201|(2-chlorophenyl)methyl-[2-[[6-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-6-oxohexanoyl]amino]ethyl]-diethylazanium;dichloride|CC[N+](CC)(CCNC(=O)CCCCC(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|40|593.6840000000003|6.199600000000006|58.2|2|2|0.5625|19|2|2|40|0|0.1506225486873499|0.4160641152403929|3.096531910773184|-0.38954568672018|0|0|False|1|1
60202|(2-chlorophenyl)methyl-[2-[[6-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-6-oxohexanoyl]amino]ethyl]-diethylazanium|CC[N+](CC)(CCNC(=O)CCCCC(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|40|593.6840000000003|6.199600000000006|58.2|2|2|0.5625|19|2|2|40|0|0.1506225486873499|0.4160641152403929|3.096531910773184|-0.38954568672018|0|0|False|1|1
60203|3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)pyridine|COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl|16|325.40600000000006|4.232300000000001|31.35|3|0|0.375|2|1|1|16|0|0.7625336065538781|0.2795445774631192|3.067292565404617|-0.2356465366334812|1|0|False|1|1
60204|(2-chlorophenyl)methyl-[4-[[2-[4-[(2-chlorophenyl)methyl-diethylazaniumyl]butylamino]-2-oxoacetyl]amino]butyl]-diethylazanium;diiodide|CC[N+](CC)(CCCCNC(=O)C(=O)NCCCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|40|593.6840000000004|6.1996000000000056|58.2|2|2|0.5625|18|2|2|40|0|0.1229218561737183|0.4160641159647092|3.090370035570926|-0.4771573622358299|0|0|False|1|1
60205|(2-chlorophenyl)methyl-[4-[[2-[4-[(2-chlorophenyl)methyl-diethylazaniumyl]butylamino]-2-oxoacetyl]amino]butyl]-diethylazanium|CC[N+](CC)(CCCCNC(=O)C(=O)NCCCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl|40|593.6840000000004|6.1996000000000056|58.2|2|2|0.5625|18|2|2|40|0|0.1229218561737183|0.4160641159647092|3.090370035570926|-0.4771573622358299|0|0|False|1|1
60206|2,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]benzoic acid|COc1cc(C=CC(=O)c2cc(C(=O)O)c(O)cc2O)ccc1O|24|330.29200000000003|2.4063000000000003|124.29000000000002|6|4|0.0588235294117647|5|2|2|24|0|0.4899058616788007|0.4859309588957306|2.291900732984102|0.6900269912824459|1|0|False|1|1
60208|2-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid|O=C(N=Nc1c(O)[nH]c2ccccc12)C(=O)Nc1ccccc1C(=O)O|26|352.3060000000001|2.8207000000000004|144.20999999999998|5|4|0.0|3|3|3|26|0|0.42298997490404|0.5140955928148143|2.7848769077987505|-0.5987483457663616|1|0|True|1|1
60209|2-[[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid|O=C(N=Nc1c(O)[nH]c2ccc(Br)cc12)C(=O)Nc1ccccc1C(=O)O|27|431.20200000000017|3.583200000000001|144.20999999999998|5|4|0.0|3|3|3|27|0|0.3701662835078376|0.5465464997635431|2.8905351926072527|-0.7471695095380072|1|0|True|1|1
60210|2-[[2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid|O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)C(=O)Nc1ccccc1C(=O)O|29|397.3030000000001|2.7289000000000003|187.35|7|4|0.0|4|3|3|29|0|0.2251975605683262|0.4047867206560716|2.934212229213532|-1.016283474225938|0|0|True|1|1
60211|2-[(hexylamino)methyl]phenol|CCCCCCNCc1ccccc1O|15|207.31700000000004|3.0621000000000014|32.26|2|2|0.5384615384615384|7|1|1|15|0|0.6734368502506134|0.286814514830117|1.7149095052082115|-0.04780020835006|1|0|True|1|1
60212|2-[(decylamino)methyl]phenol|CCCCCCCCCCNCc1ccccc1O|19|263.425|4.622500000000005|32.26|2|2|0.6470588235294118|11|1|1|19|0|0.5708069046392126|0.22751364271476|1.8008167756923488|-0.0377370065921526|1|0|True|1|1
60213|2-methyl-7-nitro-9H-fluorene|Cc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2|17|225.247|3.474420000000002|43.14|2|0|0.1428571428571428|1|3|2|17|0|0.4697600442958118|0.2923059784324329|2.019003120302095|-0.9990368552188472|1|0|False|1|1
60214|N-(7-nitro-9H-fluoren-1-yl)acetamide|CC(=O)Nc1cccc2c1Cc1cc([N+](=O)[O-])ccc1-2|20|268.272|3.1244000000000014|72.24|3|1|0.1333333333333333|2|3|2|20|0|0.5729437430417011|0.5298865620305951|2.158691070116713|-1.10638609633389|1|0|False|1|1
60215|7-nitroso-9H-fluoren-2-ol|O=Nc1ccc2c(c1)Cc1cc(O)ccc1-2|16|211.22|3.3613000000000017|49.66|3|1|0.0769230769230769|1|3|2|16|0|0.627193341761562|0.4363005673701673|2.497136435214553|0.266388776876325|1|0|False|1|1
60216|2-bromo-7-nitroso-9H-fluorene|O=Nc1ccc2c(c1)Cc1cc(Br)ccc1-2|16|274.117|4.418200000000002|29.43|2|0|0.0769230769230769|1|3|2|16|0|0.6038509270138833|0.2802799828717494|2.4784471375556905|-0.4479271624727999|1|0|False|1|1
60217|3,4-dihydro-2H-chromen-6-yl-methyl-phenylazanium;chloride|C[NH+](c1ccccc1)c1ccc2c(c1)CCCO2|18|240.326|2.4895000000000005|13.670000000000002|1|1|0.25|2|3|2|18|2|0.8511646384671498|0.2418320382134181|3.8355315593205614|-0.1516582573925111|1|0|True|1|1
60218|N-methyl-N-phenyl-3,4-dihydro-2H-chromen-6-amine|CN(c1ccccc1)c1ccc2c(c1)CCCO2|18|239.318|3.7795000000000014|12.47|2|0|0.25|2|3|2|18|0|0.7904301014710344|0.2399850781513564|2.0385910428279104|-0.7139120028464555|1|0|False|1|1
60219|benzyl-(3,4-dihydro-2H-chromen-6-yl)-methylazanium;chloride|C[NH+](Cc1ccccc1)c1ccc2c(c1)CCCO2|19|254.35299999999992|2.3580000000000005|13.670000000000002|1|1|0.2941176470588235|3|3|2|19|2|0.8874749691271293|0.264743190997292|3.608009981476843|-0.1800987518715368|1|0|True|1|1
60220|N-benzyl-N-methyl-3,4-dihydro-2H-chromen-6-amine|CN(Cc1ccccc1)c1ccc2c(c1)CCCO2|19|253.3449999999999|3.6480000000000032|12.47|2|0|0.2941176470588235|3|3|2|19|0|0.8275902796143715|0.2630078810914149|1.9527646028651768|-1.0164755090981157|1|0|True|1|1
60221|2,3-dihydroxypropanal;N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromen-6-amine|CN(CCc1ccccc1)c1ccc2c(c1)CCCO2|20|267.372|3.690500000000003|12.47|2|0|0.3333333333333333|4|3|2|20|0|0.8373859033406321|0.2815516060227838|2.004885026160668|-0.8766514168359301|1|0|True|1|1
60222|N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromen-6-amine|CN(CCc1ccccc1)c1ccc2c(c1)CCCO2|20|267.372|3.690500000000003|12.47|2|0|0.3333333333333333|4|3|2|20|0|0.8373859033406321|0.2815516060227838|2.004885026160668|-0.8766514168359301|1|0|True|1|1
60223|dimethyl-[2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yloxy)ethyl]azanium;chloride|C[NH+](C)CCOc1c2c(nc3ccccc13)CCCCC2|21|285.41100000000006|2.027|26.56|2|1|0.5|4|3|2|21|0|0.8701636491998732|0.3976725754824905|3.11250995082309|-0.2250881267067523|1|0|False|1|1
60224|N,N-dimethyl-2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yloxy)ethanamine|CN(C)CCOc1c2c(nc3ccccc13)CCCCC2|21|284.4030000000001|3.4441000000000024|25.36|3|0|0.5|4|3|2|21|0|0.8041800447710393|0.4096144561231098|2.197310959650327|-0.6520898443908477|1|0|False|1|1
60225|4-(4-aminophenyl)-2-bromoaniline|Nc1ccc(-c2ccc(N)c(Br)c2)cc1|15|263.138|3.280500000000001|52.04|2|2|0.0|1|2|2|15|0|0.7755264845715311|0.3847473131705453|1.853655096825893|-0.2857049661233866|1|0|False|1|1
60226|4-[5-(4-chlorophenyl)sulfanylpentoxy]-3-methoxyaniline|COc1cc(N)ccc1OCCCCCSc1ccc(Cl)cc1|23|351.899|5.272200000000005|44.48|4|1|0.3333333333333333|9|2|2|23|0|0.3793550264672689|0.6199716027590418|1.9592488638829249|-0.9993376311003914|0|0|False|1|1
60227|2-(aziridin-1-yl)-4-(4-chlorophenyl)-4-oxobutanamide|NC(=O)C(CC(=O)c1ccc(Cl)cc1)N1CC1|17|252.701|1.0823|63.17|3|1|0.3333333333333333|5|2|1|17|2|0.630149823893464|0.4119043362077637|2.495086709616104|-1.0616508821428527|1|0|False|1|1
60228|2-(aziridin-1-yl)-4-(4-chlorophenyl)-N,N-diethyl-4-oxobutanamide|CCN(CC)C(=O)C(CC(=O)c1ccc(Cl)cc1)N1CC1|21|308.8090000000001|2.4654000000000007|40.39|3|0|0.5|7|2|1|21|2|0.573724575861033|0.3410154039887323|2.6376001326470746|-1.221911603797324|1|0|False|1|1
60229|2-(aziridin-1-yl)-4-(4-chlorophenyl)-4-oxo-N-propan-2-ylbutanamide|CC(C)NC(=O)C(CC(=O)c1ccc(Cl)cc1)N1CC1|20|294.7820000000001|2.1216|49.18|3|1|0.4666666666666667|6|2|1|20|2|0.6457313498681038|0.4204259574094303|2.4971957893877192|-1.2191055813584653|1|0|False|1|1
60230|2-(aziridin-1-yl)-4-(4-chlorophenyl)-N-cyclohexyl-4-oxobutanamide|O=C(CC(C(=O)NC1CCCCC1)N1CC1)c1ccc(Cl)cc1|23|334.847|3.0459000000000014|49.18|3|1|0.5555555555555556|6|3|1|23|2|0.6422841996922328|0.4426319169109575|2.52660663087544|-1.1028855664040218|1|0|False|1|1
60231|1-(aziridin-1-yl)-4-(4-chlorophenyl)butane-1,4-dione|O=C(CCC(=O)N1CC1)c1ccc(Cl)cc1|16|237.68600000000004|2.1451|37.15|2|0|0.3333333333333333|4|2|1|16|0|0.5944361940864032|0.2435558823458386|1.5855617620616194|-1.5084697287270628|1|0|False|1|1
60233|[4-[(4-azaniumylphenoxy)methoxy]phenyl]azanium;dichloride|[NH3+]c1ccc(OCOc2ccc([NH3+])cc2)cc1|17|232.28300000000004|0.8486999999999996|73.74000000000001|2|2|0.0769230769230769|4|2|2|17|0|0.7667989858424558|0.4637076986418453|3.5221447608044496|-0.0802297281518294|0|0|True|1|1
60234|4-[(4-aminophenoxy)methoxy]aniline|Nc1ccc(OCOc2ccc(N)cc2)cc1|17|230.267|2.2663|70.5|4|2|0.0769230769230769|4|2|2|17|0|0.6240160767798192|0.6746793432191642|1.828206299265986|-0.0925114632338705|1|0|True|1|1
60242|N-[[10-[[2-(dimethylamino)ethylamino]methyl]anthracen-9-yl]methyl]-N',N'-dimethylethane-1,2-diamine|CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12|28|378.56400000000014|3.2954000000000017|30.54|4|2|0.4166666666666667|10|3|3|28|0|0.4186166154640503|0.5720781977409114|2.288633070219353|-0.4897613175979178|1|0|False|1|1
60245|N-[5-(4-aminophenoxy)pentyl]-4-hydroxybenzamide|Nc1ccc(OCCCCCNC(=O)c2ccc(O)cc2)cc1|23|314.385|2.953500000000001|84.58|4|3|0.2777777777777778|8|2|2|23|0|0.5164423491800132|0.6711669161771122|1.7698796331136943|-0.4845525804436695|1|0|True|1|1
60255|4-(4-aminophenyl)-2-fluoroaniline|Nc1ccc(-c2ccc(N)c(F)c2)cc1|15|202.232|2.6571000000000007|52.04|2|2|0.0|1|2|2|15|0|0.6982927112070525|0.3595724018704613|1.7611825693533678|-0.7296439684666532|1|0|False|1|1
60256|(17S)-13-methyl-17-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol|CSC1CCC2C3CCc4cc(O)ccc4C3CCC12C|21|302.4830000000001|4.979900000000004|20.23|2|1|0.6842105263157895|1|4|1|21|10|0.7892253037361496|0.2245962107914492|3.947819197886445|1.7347615708161004|1|0|False|1|1
60257|1-(4-aminophenyl)-2-[methyl(pentyl)amino]ethanol|CCCCCN(C)CC(O)c1ccc(N)cc1|17|236.359|2.4242|49.49|3|2|0.5714285714285714|7|1|1|17|2|0.5644450044013333|0.4014802829554307|2.49412349891376|-0.612871829862741|1|0|False|1|1
60258|1-(3-aminophenyl)-2-[methyl(pentyl)amino]ethanol|CCCCCN(C)CC(O)c1cccc(N)c1|17|236.359|2.4242|49.49|3|2|0.5714285714285714|7|1|1|17|2|0.5644450044013333|0.4014802829554307|2.5528282452312734|-0.7463563694020936|1|0|False|1|1
60259|[2-(3-chloroanilino)-2-oxoethyl]-(3-methoxypropyl)azanium;chloride|COCCC[NH2+]CC(=O)Nc1cccc(Cl)c1|17|257.74100000000004|0.8784000000000005|54.94|2|2|0.4166666666666667|7|1|1|17|0|0.7127914385873015|0.3339874471291142|3.0133011972251715|-1.472026917938518|1|0|False|1|1
60260|N-(3-chlorophenyl)-2-(3-methoxypropylamino)acetamide|COCCCNCC(=O)Nc1cccc(Cl)c1|17|256.733|1.9046|50.36|3|2|0.4166666666666667|7|1|1|17|0|0.7329993416125101|0.4088918317685101|1.7593675433790177|-1.9416026989767297|1|0|False|1|1
60263|2-hydrazinyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxoacetamide|COc1ccc2nc(NC(=O)C(=O)NN)sc2c1|18|266.282|0.2332999999999997|106.34|6|3|0.1|2|2|2|18|0|0.3121468806391548|0.5005466366567849|2.145972041376531|-2.3830971160928502|1|0|False|1|1
60264|N-(1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoacetamide|Cc1ccc(S(=O)(=O)NNC(=O)C(=O)Nc2nc3ccccc3s2)cc1|26|390.4460000000001|1.5529199999999996|117.26|6|3|0.0625|4|3|3|26|0|0.4615367774867867|0.709864930778958|2.153539710749225|-2.412309975619377|1|0|False|1|1
60266|N'-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]-N-[(4-nitrophenyl)methylideneamino]oxamide|Nc1nc2ccc(S(=O)(=O)NC(=O)C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)cc2s1|30|448.4420000000001|0.7419000000000012|186.75|10|3|0.0|5|3|3|30|0|0.2204891626360808|0.3680533819696006|2.595973754702974|-2.148887605860924|0|0|False|1|1
60267|sodium;5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzenecarboximidate|CS(=O)(=O)N=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]|28|437.7590000000001|3.1258000000000017|121.93|6|0|0.1333333333333333|5|2|2|28|0|0.3063414350489401|0.627386405335893|2.878336858591977|-1.5484056656493752|1|0|False|1|1
60268|4-[1-hydroxy-2-(pentylamino)ethyl]benzene-1,2-diol|CCCCCNCC(O)c1ccc(O)c(O)c1|17|239.31500000000003|1.9110000000000005|72.72|4|4|0.5384615384615384|7|1|1|17|2|0.4330561102857204|0.3489376154138452|2.521806968635527|0.4538507624908529|1|0|True|1|1
60275|2-[[2-hydroxy-3-(2-methoxyphenoxy)propoxy]carbonylamino]ethylazanium;chloride|COc1ccccc1OCC(O)COC(=O)NCC[NH3+]|20|285.32|-0.596999999999998|104.66|5|3|0.4615384615384615|8|1|1|20|2|0.5915563806452236|0.4328741794743506|3.0557358992778294|-0.2341355518501634|1|0|False|1|1
60277|(2R)-6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid|CN(C)S(=O)(=O)c1cc2c(c(Cl)c1Cl)OC(C(=O)O)C2|20|340.1840000000001|1.6318|83.91|4|1|0.3636363636363636|3|2|1|20|2|0.9041996011117556|0.4968980120010575|3.236424783470559|-0.4395128378013899|1|0|False|1|1
60281|1-[(2-methylpiperidin-1-yl)methyl]naphthalen-2-ol|CC1CCCCN1Cc1c(O)ccc2ccccc12|19|255.36100000000005|3.919800000000003|23.47|2|1|0.4117647058823529|2|3|2|19|2|0.8788423159318827|0.3339588343564577|2.4169542522061143|-0.6005132837357737|1|0|True|1|1
60283|1-(4-cyclohexyloxy-3-ethylphenyl)ethanamine|CCc1cc(C(C)N)ccc1OC1CCCCC1|18|247.38199999999992|3.980200000000002|35.25|2|1|0.625|4|2|1|18|2|0.8730846967415019|0.2938182468770185|2.5478940625221327|-0.0859955867574166|1|0|False|1|1
60284|1-(1-butylindol-3-yl)-2-(dimethylamino)ethanol|CCCCn1cc(C(O)CN(C)C)c2ccccc21|19|260.381|3.0364000000000013|28.4|3|1|0.5|6|2|2|19|2|0.8644668060657145|0.5035517265960237|2.7115226965919152|-1.090095274308742|1|0|False|1|1
60286|dimethyl-[2-(1-phenylcyclohexyl)oxyethyl]azanium;chloride|C[NH+](C)CCOC1(c2ccccc2)CCCCC1|18|248.39|2.0071000000000003|13.670000000000002|1|1|0.625|5|2|1|18|0|0.8413405103535619|0.2002320564322732|3.360125189305524|0.5873014219771387|1|0|False|1|1
60289|N-(2-piperidin-1-ium-1-ylethyl)furan-2-carboxamide;chloride|O=C(NCC[NH+]1CCCCC1)c1ccco1|16|223.296|0.0781999999999998|46.68|2|2|0.5833333333333334|4|2|1|16|0|0.7590501176285623|0.294765820797899|3.761738328048822|-1.1231447839787874|1|0|False|1|1
60290|N-(2-piperidin-1-ylethyl)furan-2-carboxamide|O=C(NCCN1CCCCC1)c1ccco1|16|222.288|1.4953|45.48|3|1|0.5833333333333334|4|2|1|16|0|0.8392619016447905|0.3652082591704281|1.8441432380324567|-2.079071056047038|1|0|False|1|1
60293|2-nitrofluoranthen-8-ol|O=[N+]([O-])c1cc2c3c(cccc3c1)-c1cc(O)ccc1-2|20|263.252|4.101000000000001|63.370000000000005|3|1|0.0|1|4|3|20|0|0.4150764441232693|0.5345693326315223|2.206737657739616|-0.253001380495175|1|0|False|1|1
60296|1-(4-chlorophenyl)-3-(dimethylamino)-1-(1H-indol-3-yl)propan-1-ol|CN(C)CCC(O)(c1ccc(Cl)cc1)c1c[nH]c2ccccc12|23|328.8430000000001|4.008900000000003|39.26|2|2|0.2631578947368421|5|3|3|23|2|0.7425171677305582|0.5307390025120557|2.8157547965559147|-0.5042124972588652|1|0|False|1|1
60299|2-[[2-hydroxy-3-(2-methylphenoxy)propoxy]carbonylamino]ethylazanium;chloride|Cc1ccccc1OCC(O)COC(=O)NCC[NH3+]|19|269.321|-0.297179999999999|95.43|4|3|0.4615384615384615|7|1|1|19|2|0.6331968326062718|0.4347588713181284|3.1282240028328454|-0.4863301913600141|1|0|False|1|1
60303|5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione|O=C1NC(=O)C(Cc2ccc3c(c2)CCC(Cc2ccccc2)O3)S1|25|353.443|3.517000000000002|55.400000000000006|4|1|0.3|4|4|2|25|4|0.9137391582328372|0.7377015378759966|3.16307560783274|0.1632479402492999|1|0|False|1|1
60305|N,N-dimethyl-1-(1-phenylindol-3-yl)methanamine|CN(C)Cc1cn(-c2ccccc2)c2ccccc12|19|250.34500000000003|3.6921000000000026|8.17|2|0|0.1764705882352941|3|3|3|19|0|0.6879458177438971|0.2554075109609296|1.8981854470210209|-1.052337463880005|1|0|False|1|1
60306|trimethyl-[2-[6-[2-(trimethylazaniumyl)ethoxy]pyridazin-3-yl]oxyethyl]azanium;diiodide|C[N+](C)(C)CCOc1ccc(OCC[N+](C)(C)C)nn1|20|284.40399999999994|0.6466000000000007|44.24|4|0|0.7142857142857143|8|1|1|20|0|0.6574769330754422|0.3695776946592058|3.003095282570925|-0.393064734372745|1|0|False|1|1
60307|trimethyl-[2-[6-[2-(trimethylazaniumyl)ethoxy]pyridazin-3-yl]oxyethyl]azanium|C[N+](C)(C)CCOc1ccc(OCC[N+](C)(C)C)nn1|20|284.40399999999994|0.6466000000000007|44.24|4|0|0.7142857142857143|8|1|1|20|0|0.6574769330754422|0.3695776946592058|3.003095282570925|-0.393064734372745|1|0|False|1|1
60315|2-(4-aminophenyl)sulfonyl-4,5-dimethoxyaniline|COc1cc(N)c(S(=O)(=O)c2ccc(N)cc2)cc1OC|21|308.3590000000001|1.7010000000000003|104.64|6|2|0.1428571428571428|4|2|2|21|0|0.832974398580413|0.6822310383161894|2.0943521224564616|-0.7642727898637192|1|0|False|1|1
60323|2-[4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenoxy]propoxy]-3-methoxyphenyl]-4,5-dihydro-1H-imidazole|COc1cc(C2=NCCN2)ccc1OCCCOc1ccc(C2=NCCN2)cc1OC|31|424.5010000000002|2.2513|85.7|8|2|0.391304347826087|10|4|2|31|0|0.5693163633918676|0.481963695064405|2.66286262160747|-0.2051121310988612|1|0|False|1|1
60330|N-[2-(diethylamino)ethyl]-2-(2-methoxyethoxy)quinoline-4-carboxamide|CCN(CC)CCNC(=O)c1cc(OCCOC)nc2ccccc12|25|345.44300000000004|2.3316|63.69000000000001|5|1|0.4736842105263157|10|2|2|25|0|0.6697500412605736|0.6105433859085235|2.1907561115829264|-1.7033848887107046|1|0|False|1|1
60340|diethyl-[2-(4-hydroxy-2-phenylbutanoyl)oxyethyl]-methylazanium;bromide|CC[N+](C)(CC)CCOC(=O)C(CCO)c1ccccc1|21|294.415|2.1822|46.53|3|1|0.5882352941176471|9|1|1|21|2|0.560762787001952|0.3559286748596791|3.05715438365922|0.2900871029026381|1|0|False|1|1
60341|diethyl-[2-(4-hydroxy-2-phenylbutanoyl)oxyethyl]-methylazanium|CC[N+](C)(CC)CCOC(=O)C(CCO)c1ccccc1|21|294.415|2.1822|46.53|3|1|0.5882352941176471|9|1|1|21|2|0.560762787001952|0.3559286748596791|3.05715438365922|0.2900871029026381|1|0|False|1|1
60343|2-(diethylamino)-N-(2-phenylphenyl)acetamide|CCN(CC)CC(=O)Nc1ccccc1-c1ccccc1|21|282.387|3.6339000000000015|32.34|2|1|0.2777777777777778|6|2|2|21|0|0.8770980012197169|0.4355216368367769|1.6800897742783256|-1.4490590887477526|1|0|False|1|1
60344|6-methyl-5,7-dihydrobenzo[d][2]benzothiepin-6-ium;iodide|C[S+]1Cc2ccccc2-c2ccccc2C1|16|227.352|3.615300000000002|0.0|0|0|0.2|0|3|2|16|0|0.6030540676203662|0.2336877825034744|2.804200193842604|-0.0241229427784312|1|0|False|1|1
60345|6-methyl-5,7-dihydrobenzo[d][2]benzothiepin-6-ium|C[S+]1Cc2ccccc2-c2ccccc2C1|16|227.352|3.615300000000002|0.0|0|0|0.2|0|3|2|16|0|0.6030540676203662|0.2336877825034744|2.804200193842604|-0.0241229427784312|1|0|False|1|1
60346|[2-(5-chloro-2-methylanilino)-2-oxoethyl]-(3-methoxypropyl)azanium;chloride|COCCC[NH2+]CC(=O)Nc1cc(Cl)ccc1C|18|271.7680000000001|1.18682|54.94|2|2|0.4615384615384615|7|1|1|18|0|0.7321592330276939|0.3414100832292133|3.015366502914992|-1.509132615281322|1|0|False|1|1
60347|N-(5-chloro-2-methylphenyl)-2-(3-methoxypropylamino)acetamide|COCCCNCC(=O)Nc1cc(Cl)ccc1C|18|270.76000000000005|2.21302|50.36|3|2|0.4615384615384615|7|1|1|18|0|0.7471888483773809|0.4170999084999303|1.8115901952226832|-1.952620852928523|1|0|False|1|1
60352|2-cyano-3-(1-methylpyrrol-2-yl)-3-oxo-N-phenylpropanamide|Cn1cccc1C(=O)C(C#N)C(=O)Nc1ccccc1|20|267.288|1.98628|74.89|4|1|0.1333333333333333|4|2|2|20|2|0.6795636026860576|0.6921128641424595|2.725396338838268|-1.7420215502003404|1|0|False|1|1
60353|2-[6-[2-[diethyl(methyl)azaniumyl]ethoxy]pyridazin-3-yl]oxyethyl-diethyl-methylazanium;diiodide|CC[N+](C)(CC)CCOc1ccc(OCC[N+](C)(CC)CC)nn1|24|340.5120000000001|2.206999999999999|44.24|4|0|0.7777777777777778|12|1|1|24|0|0.5473352279245447|0.3092288313726116|3.285636999794214|-0.4740738165641374|1|0|False|1|1
60354|2-[6-[2-[diethyl(methyl)azaniumyl]ethoxy]pyridazin-3-yl]oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOc1ccc(OCC[N+](C)(CC)CC)nn1|24|340.5120000000001|2.206999999999999|44.24|4|0|0.7777777777777778|12|1|1|24|0|0.5473352279245447|0.3092288313726116|3.285636999794214|-0.4740738165641374|1|0|False|1|1
60355|[2-(3-chloro-4-methylanilino)-2-oxoethyl]-(2-methylpropyl)azanium;chloride|Cc1ccc(NC(=O)C[NH2+]CC(C)C)cc1Cl|17|255.769|1.80632|45.71|1|2|0.4615384615384615|5|1|1|17|0|0.8282733058696085|0.2691819026272983|3.0571508627770108|-1.516185074684077|1|0|False|1|1
60356|N-(3-chloro-4-methylphenyl)-2-(2-methylpropylamino)acetamide|Cc1ccc(NC(=O)CNCC(C)C)cc1Cl|17|254.761|2.832520000000001|41.13|2|2|0.4615384615384615|5|1|1|17|0|0.8484857359283163|0.3177795557520628|1.808486648730188|-1.913636016707783|1|0|False|1|1
60357|[2-(3-chloro-2-methylanilino)-2-oxoethyl]-(2-methylpropyl)azanium;chloride|Cc1c(Cl)cccc1NC(=O)C[NH2+]CC(C)C|17|255.76899999999995|1.80632|45.71|1|2|0.4615384615384615|5|1|1|17|0|0.8282733058696085|0.2691819026272983|3.0870886554191515|-1.4129807924301938|1|0|False|1|1
60358|N-(3-chloro-2-methylphenyl)-2-(2-methylpropylamino)acetamide|Cc1c(Cl)cccc1NC(=O)CNCC(C)C|17|254.761|2.8325200000000006|41.13|2|2|0.4615384615384615|5|1|1|17|0|0.8484857359283163|0.3177795557520628|1.8384244413723287|-1.8104317344539005|1|0|False|1|1
60359|5-tert-butyl-3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2H-1,3,4-thiadiazole-2-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O|31|449.57300000000026|2.8747000000000007|108.3|7|2|0.5454545454545454|9|2|1|31|6|0.5581475347367684|0.4272706684029977|3.750569186100456|-0.3314709099758516|1|0|False|1|1
60360|[4-[2-(4-azaniumylphenoxy)ethoxy]phenyl]azanium;dichloride|[NH3+]c1ccc(OCCOc2ccc([NH3+])cc2)cc1|18|246.31000000000003|0.8911999999999995|73.74000000000001|2|2|0.1428571428571428|5|2|2|18|0|0.7688866549442069|0.4828252434769159|3.23435900930982|-0.4123336652976721|0|0|True|1|1
60361|4-[2-(4-aminophenoxy)ethoxy]aniline|Nc1ccc(OCCOc2ccc(N)cc2)cc1|18|244.29400000000004|2.3088000000000006|70.5|4|2|0.1428571428571428|5|2|2|18|0|0.6251316555774183|0.7021861166288667|1.63814776670627|-0.4239330817640444|1|0|True|1|1
60362|diethyl-[2-(2-phenoxyacetyl)oxy-2-phenylethyl]azanium;chloride|CC[NH+](CC)CC(OC(=O)COc1ccccc1)c1ccccc1|24|328.432|2.2746000000000004|39.97|3|1|0.35|9|2|2|24|2|0.7180279583960026|0.5013767867417082|3.292725841464561|-0.4266780599461208|1|0|False|1|1
60364|N,N-dimethyl-2-(1-phenylindol-3-yl)ethanamine|CN(C)CCc1cn(-c2ccccc2)c2ccccc12|20|264.37200000000007|3.734600000000003|8.17|2|0|0.2222222222222222|4|3|3|20|0|0.6967379510265346|0.2734068400284315|1.9334054505638496|-0.7860106644200048|1|0|False|1|1
60365|trimethyl-[3-[6-[3-(trimethylazaniumyl)propoxy]pyridazin-3-yl]oxypropyl]azanium;diiodide|C[N+](C)(C)CCCOc1ccc(OCCC[N+](C)(C)C)nn1|22|312.458|1.4268|44.24|4|0|0.75|10|1|1|22|0|0.4841509302618324|0.3074515874735871|2.963847972571372|-0.3761677897801318|1|0|False|1|1
60366|trimethyl-[3-[6-[3-(trimethylazaniumyl)propoxy]pyridazin-3-yl]oxypropyl]azanium|C[N+](C)(C)CCCOc1ccc(OCCC[N+](C)(C)C)nn1|22|312.458|1.4268|44.24|4|0|0.75|10|1|1|22|0|0.4841509302618324|0.3074515874735871|2.963847972571372|-0.3761677897801318|1|0|False|1|1
60367|[3-(2,3-dihydroxypropoxy)phenyl]-trimethylazanium;bromide|C[N+](C)(C)c1cccc(OCC(O)CO)c1|16|226.296|0.6152999999999997|49.69|3|2|0.5|5|1|1|16|2|0.7234588299663179|0.3820330915037521|3.0271016357131293|0.4655214776074458|1|0|False|1|1
60368|[3-(2,3-dihydroxypropoxy)phenyl]-trimethylazanium|C[N+](C)(C)c1cccc(OCC(O)CO)c1|16|226.296|0.6152999999999997|49.69|3|2|0.5|5|1|1|16|2|0.7234588299663179|0.3820330915037521|3.0271016357131293|0.4655214776074458|1|0|False|1|1
60369|[2-(2,3-dihydroxypropoxy)phenyl]-trimethylazanium;bromide|C[N+](C)(C)c1ccccc1OCC(O)CO|16|226.296|0.6153|49.69|3|2|0.5|5|1|1|16|2|0.7234588299663178|0.3820330915037521|3.0213184514555262|0.596640537436527|1|0|False|1|1
60370|[2-(2,3-dihydroxypropoxy)phenyl]-trimethylazanium|C[N+](C)(C)c1ccccc1OCC(O)CO|16|226.296|0.6153|49.69|3|2|0.5|5|1|1|16|2|0.7234588299663178|0.3820330915037521|3.0213184514555262|0.596640537436527|1|0|False|1|1
60371|[4-(2,3-dihydroxypropoxy)phenyl]-trimethylazanium;bromide|C[N+](C)(C)c1ccc(OCC(O)CO)cc1|16|226.296|0.6153|49.69|3|2|0.5|5|1|1|16|2|0.7234588299663179|0.3820330915037521|2.931865857537815|0.3885939717668207|1|0|True|1|1
60372|[4-(2,3-dihydroxypropoxy)phenyl]-trimethylazanium|C[N+](C)(C)c1ccc(OCC(O)CO)cc1|16|226.296|0.6153|49.69|3|2|0.5|5|1|1|16|2|0.7234588299663179|0.3820330915037521|2.931865857537815|0.3885939717668207|1|0|True|1|1
60373|5-ethoxy-3-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)-1H-indole;chloride|CCOc1ccc2[nH]cc(C3=CC[NH2+]CC3)c2c1|18|243.33|1.9171|41.63|1|2|0.3333333333333333|3|3|2|18|0|0.8493372741577315|0.3396974769375449|3.3784493882560653|-0.42569455291015|1|0|False|1|1
60374|5-ethoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole|CCOc1ccc2[nH]cc(C3=CCNCC3)c2c1|18|242.32199999999995|2.9433000000000007|37.05|2|2|0.3333333333333333|3|3|2|18|0|0.8679430363216881|0.3995850346892549|2.4853515653242813|-0.2133054115330944|1|0|False|1|1
60376|3-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-nitro-1H-indole|O=[N+]([O-])c1ccc2[nH]cc(C3=CCN(CC4CC4)CC3)c2c1|22|297.35800000000006|3.5752000000000024|62.17|3|1|0.4117647058823529|4|4|2|22|0|0.6928256396727946|0.6140030633884305|2.5381409396043395|-1.00422405289855|1|0|False|1|1
60377|N-[5-(4-aminophenoxy)pentyl]-2-methoxybenzamide|COc1ccccc1C(=O)NCCCCCOc1ccc(N)cc1|24|328.412|3.256500000000001|73.58|4|2|0.3157894736842105|9|2|2|24|0|0.5472392451103631|0.6717488364282576|1.747395345796038|-0.8726612583384541|1|0|True|1|1
60379|N-[5-(4-aminophenoxy)pentyl]-3-methoxybenzamide|COc1cccc(C(=O)NCCCCCOc2ccc(N)cc2)c1|24|328.412|3.256500000000001|73.58|4|2|0.3157894736842105|9|2|2|24|0|0.5472392451103631|0.6717488364282576|1.7447264494749677|-0.8963391481807165|1|0|True|1|1
60381|(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(4-nitrophenyl)oxolan-3-ol|Nc1ncnc2c1ncn2C1OC(CO)C(O)C1c1ccc([N+](=O)[O-])cc1|27|372.3410000000001|0.3510999999999994|162.45000000000002|10|3|0.3125|4|4|3|27|8|0.4329666033620205|0.3701041908143397|3.745502040716233|0.3319569951848407|0|0|False|1|1
60382|1-phenyl-3-(piperidin-1-ylmethyl)indole|c1ccc(-n2cc(CN3CCCCC3)c3ccccc32)cc1|22|290.41|4.616400000000004|8.17|2|0|0.3|3|4|3|22|0|0.6832509819359884|0.2672296687670723|1.879777203340602|-1.126222523860564|1|0|False|1|1
60383|methyl-[4-[5-[4-(methylazaniumyl)phenoxy]pentoxy]phenyl]azanium;dichloride|C[NH2+]c1ccc(OCCCCCOc2ccc([NH2+]C)cc2)cc1|23|316.445|1.9641|51.68|2|2|0.3684210526315789|10|2|2|23|0|0.5199693840047072|0.3885263929725399|3.5174217477155096|-0.1926957584694174|1|0|True|1|1
60384|N-methyl-4-[5-[4-(methylamino)phenoxy]pentoxy]aniline|CNc1ccc(OCCCCCOc2ccc(NC)cc2)cc1|23|314.42900000000003|4.398100000000003|42.52|4|2|0.3684210526315789|10|2|2|23|0|0.637978526894929|0.5345654360472518|1.84409545609668|-0.2930749144437218|1|0|True|1|1
60385|3-methoxy-N-methyl-4-(5-phenylpentoxy)aniline|CNc1ccc(OCCCCCc2ccccc2)c(OC)c1|22|299.41400000000004|4.528700000000004|30.49|3|1|0.3684210526315789|9|2|2|22|0|0.6901021664358471|0.4606076906781045|1.721730568725219|-0.29614687074935|1|0|True|1|1
60387|diethyl-[2-[[4-(propoxycarbonylamino)benzoyl]amino]ethyl]azanium;chloride|CCCOC(=O)Nc1ccc(C(=O)NCC[NH+](CC)CC)cc1|23|322.42900000000003|1.2996000000000003|71.86999999999999|3|3|0.5294117647058824|9|1|1|23|0|0.6416006807056555|0.3587860117867968|2.9676489075892185|-0.9867042922872872|1|0|False|1|1
60389|1-(4-cyclohexyloxy-3-propylphenyl)ethanamine|CCCc1cc(C(C)N)ccc1OC1CCCCC1|19|261.409|4.370300000000003|35.25|2|1|0.6470588235294118|5|2|1|19|2|0.8538392540328018|0.3059320052467834|2.569569963161824|0.0795713548686421|1|0|False|1|1
60398|N,N-dimethyl-3-(1-phenylindol-3-yl)propan-1-amine|CN(C)CCCc1cn(-c2ccccc2)c2ccccc12|21|278.39900000000006|4.124700000000003|8.17|2|0|0.2631578947368421|5|3|3|21|0|0.6811727581753152|0.2848006198908996|1.952526848679332|-0.896096738072719|1|0|False|1|1
60399|4-[2-(cyclohexylamino)-1-hydroxyethyl]benzene-1,2-diol|Oc1ccc(C(O)CNC2CCCCC2)cc1O|18|251.326|2.0535|72.72|4|4|0.5714285714285714|4|2|1|18|2|0.6180151104529962|0.3434864954145844|2.5747528860515434|0.4085239511951721|1|0|True|1|1
60400|2-[4-(2,3-dihydroxypropoxy)phenoxy]ethyl-trimethylazanium;iodide|C[N+](C)(C)CCOc1ccc(OCC(O)CO)cc1|19|270.349|0.5035999999999996|58.92|4|2|0.5714285714285714|8|1|1|19|2|0.6755887006131857|0.4689757449297285|2.664308819177604|0.4199062420541123|1|0|False|1|1
60401|2-[4-(2,3-dihydroxypropoxy)phenoxy]ethyl-trimethylazanium|C[N+](C)(C)CCOc1ccc(OCC(O)CO)cc1|19|270.349|0.5035999999999996|58.92|4|2|0.5714285714285714|8|1|1|19|2|0.6755887006131857|0.4689757449297285|2.664308819177604|0.4199062420541123|1|0|False|1|1
60404|5-[[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid|O=C(O)CCCCON=C(c1cccnc1)c1cccc(C(F)(F)F)c1|26|366.33900000000006|4.124300000000003|71.78|4|1|0.2777777777777778|8|2|2|26|0|0.4332724672911375|0.7746344701497921|2.425239183878835|-0.700022752640219|1|0|False|1|1
60405|1-[10-(3-morpholin-4-ylpropyl)phenothiazin-2-yl]ethanone|CC(=O)c1ccc2c(c1)N(CCCN1CCOCC1)c1ccccc1S2|26|368.502|4.214200000000004|32.78|5|0|0.3809523809523809|5|4|2|26|0|0.7383161823400923|0.5851137428631642|2.262838598775401|-1.3812762721454233|1|0|False|1|1
60417|1-(4-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)urea|O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc2c(c1)CCC2|23|350.82700000000017|3.339100000000001|75.27000000000001|3|2|0.1875|3|3|2|23|0|0.8909975379440447|0.6329288382032734|1.944225690133596|-1.682889446645526|1|0|False|1|1
60420|3-methoxy-4-(7-phenoxyheptoxy)aniline|COc1cc(N)ccc1OCCCCCCCOc1ccccc1|24|329.43999999999994|4.685700000000004|53.71000000000001|4|1|0.4|11|2|2|24|0|0.4799992741815008|0.5506871163169381|1.775567309484524|-0.3990615813164166|1|0|False|1|1
60421|3-(3-ethoxynaphthalene-2-carbonyl)oxypropyl-diethylazanium;chloride|CCOc1cc2ccccc2cc1C(=O)OCCC[NH+](CC)CC|24|330.44800000000004|2.7101000000000006|39.97|3|1|0.45|9|2|2|24|0|0.567573145231498|0.5049061646653866|3.0165389125873032|-0.4466122388870959|1|0|False|1|1
60423|1-phenyl-3-(2-piperidin-1-ylethyl)indole|c1ccc(-n2cc(CCN3CCCCC3)c3ccccc32)cc1|23|304.43699999999995|4.6589000000000045|8.17|2|0|0.3333333333333333|4|4|3|23|0|0.6804028194669354|0.2859665374786015|1.9461003080908887|-1.0340957972173654|1|0|False|1|1
60424|[2-(3-chloroanilino)-2-oxoethyl]-ethylazanium;chloride|CC[NH2+]CC(=O)Nc1cccc(Cl)c1|14|213.688|0.8618000000000001|45.71|1|2|0.3|4|1|1|14|0|0.7660076088314718|0.2465237686873941|2.973820230662552|-1.695655821135486|1|0|False|1|1
60425|N-(3-chlorophenyl)-2-(ethylamino)acetamide|CCNCC(=O)Nc1cccc(Cl)c1|14|212.68|1.888|41.13|2|2|0.3|4|1|1|14|0|0.8005218534934121|0.2931543369060906|1.656887686283854|-1.985820161014272|1|0|False|1|1
60426|[2-(3-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium;chloride|CC[NH2+]CC(=O)Nc1cccc(Cl)c1C|15|227.715|1.17022|45.71|1|2|0.3636363636363636|4|1|1|15|0|0.7972134526142197|0.251806425808706|3.023932743569395|-1.629107456924653|1|0|False|1|1
60427|N-(3-chloro-2-methylphenyl)-2-(ethylamino)acetamide|CCNCC(=O)Nc1cccc(Cl)c1C|15|226.707|2.19642|41.13|2|2|0.3636363636363636|4|1|1|15|0|0.8266320510204888|0.2988043471182097|1.7712408111116105|-1.8999275074781865|1|0|False|1|1
60428|diethyl-[2-(furan-2-carbonylamino)ethyl]azanium;chloride|CC[NH+](CC)CCNC(=O)c1ccco1|15|211.285|-0.0658999999999993|46.68|2|2|0.5454545454545454|6|1|1|15|0|0.6919363540207123|0.2999274066095231|3.568732019902818|-1.1985256665670196|1|0|False|1|1
60429|N-[2-(diethylamino)ethyl]furan-2-carboxamide|CCN(CC)CCNC(=O)c1ccco1|15|210.277|1.3511999999999995|45.48|3|1|0.5454545454545454|6|1|1|15|0|0.7705713337701597|0.3717789068765366|1.9804858660566644|-2.075115629312353|1|0|False|1|1
60430|1-(2,6-dichlorophenyl)-3,6-bis(hydroxyiminomethyl)-3H-indol-2-one|O=C1C(C=NO)c2ccc(C=NO)cc2N1c1c(Cl)cccc1Cl|24|364.1880000000001|4.023400000000001|85.49|5|2|0.0625|3|3|2|24|2|0.4900091950458148|0.7695968034843993|3.4933728439105254|-0.5556156314117332|1|0|False|1|1
60431|4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1-one;hydrochloride|O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2ccccc2)CC1|34|455.57700000000034|5.396100000000005|38.13|4|0|0.3103448275862069|6|5|4|34|2|0.3909455780158483|0.60681525951838|2.700229701803913|-1.1709916022830082|0|1|False|1|1
60432|4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1-one|O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2ccccc2)CC1|34|455.57700000000034|5.396100000000005|38.13|4|0|0.3103448275862069|6|5|4|34|2|0.3909455780158483|0.60681525951838|2.700229701803913|-1.1709916022830082|0|1|False|1|1
60433|4-[(4-fluorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]phthalazin-1-one;hydrochloride|O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(CCCc2ccc(F)cc2)CC1|35|473.5670000000004|5.535200000000005|38.13|4|0|0.3103448275862069|7|5|4|35|0|0.3540186691998828|0.6078748823762263|2.3581647415223603|-1.045873569937977|0|1|False|1|1
60434|4-[(4-fluorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]phthalazin-1-one|O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(CCCc2ccc(F)cc2)CC1|35|473.5670000000004|5.535200000000005|38.13|4|0|0.3103448275862069|7|5|4|35|0|0.3540186691998828|0.6078748823762263|2.3581647415223603|-1.045873569937977|0|1|False|1|1
60437|3-ethyl-1-(2-hydroxy-3-piperidin-1-ium-1-ylpropyl)-5,5-diphenylimidazolidine-2,4-dione;chloride|CCN1C(=O)N(CC(O)C[NH+]2CCCCC2)C(c2ccccc2)(c2ccccc2)C1=O|31|422.549|1.644000000000001|65.28999999999999|3|2|0.44|7|4|2|31|2|0.6671335745844434|0.7047712913556639|3.9361970943143234|-0.3158808076698839|1|0|False|1|1
60438|3-ethyl-1-(2-hydroxy-3-piperidin-1-ylpropyl)-5,5-diphenylimidazolidine-2,4-dione|CCN1C(=O)N(CC(O)CN2CCCCC2)C(c2ccccc2)(c2ccccc2)C1=O|31|421.54100000000005|3.061100000000001|64.09|4|1|0.44|7|4|2|31|2|0.6982254723131471|0.8200887687086751|2.9672556941414623|-0.6930225465804|1|0|False|1|1
60443|4-[5-(4-methoxyphenoxy)pentoxy]aniline|COc1ccc(OCCCCCOc2ccc(N)cc2)cc1|22|301.386|3.905500000000002|53.71|4|1|0.3333333333333333|9|2|2|22|0|0.5634411154101215|0.6173363878898976|1.6485060494944506|-0.23371095732915|1|0|True|1|1
60447|3-ethyl-1-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-5,5-diphenylimidazolidine-2,4-dione;dihydrochloride|CCN1C(=O)N(CC(O)CN2CCN(CCO)CC2)C(c2ccccc2)(c2ccccc2)C1=O|34|466.5820000000002|1.1851000000000014|87.56|6|2|0.4615384615384615|9|4|2|34|2|0.5400926948585972|0.6898778422355962|3.0875606106064506|-0.7130289949786265|1|0|False|1|1
60448|3-ethyl-1-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-5,5-diphenylimidazolidine-2,4-dione|CCN1C(=O)N(CC(O)CN2CCN(CCO)CC2)C(c2ccccc2)(c2ccccc2)C1=O|34|466.5820000000002|1.1851000000000014|87.56|6|2|0.4615384615384615|9|4|2|34|2|0.5400926948585972|0.6898778422355962|3.0875606106064506|-0.7130289949786265|1|0|False|1|1
60453|2-(3-methyl-5-nitroimidazol-4-yl)sulfanylacetamide|Cn1cnc([N+](=O)[O-])c1SCC(N)=O|14|216.22199999999995|-0.0943000000000001|104.04999999999998|6|1|0.3333333333333333|4|1|1|14|0|0.4298192328606439|0.4159798799705861|2.9239446189561704|-1.7451658047799503|1|0|False|1|1
60454|2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetamide|Cn1cnc([N+](=O)[O-])c1S(=O)(=O)CC(N)=O|16|248.22|-1.4126999999999996|138.19|7|1|0.3333333333333333|4|1|1|16|0|0.5125065360550524|0.3427469004176703|3.12781714326578|-1.5291010626080188|1|0|False|1|1
60455|2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfonylacetamide|Cc1nc([N+](=O)[O-])c(S(=O)(=O)CC(N)=O)n1Cc1ccccc1|23|338.345|0.4070199999999997|138.19|7|1|0.2307692307692307|6|2|2|23|0|0.5975673572629536|0.5709527412822683|2.694921410690956|-1.5690618295637089|1|0|False|1|1
60459|5-(4-chlorophenyl)-1-methylimidazolidin-2-one|CN1C(=O)NCC1c1ccc(Cl)cc1|14|210.664|2.0361|32.34|1|1|0.3|1|2|1|14|2|0.7560964474707818|0.1858699275976603|2.70300259152274|-0.5446885807144858|1|0|False|1|1
60460|[4-[9-(4-azaniumylphenoxy)nonoxy]phenyl]azanium;dichloride|[NH3+]c1ccc(OCCCCCCCCCOc2ccc([NH3+])cc2)cc1|25|344.499|3.621900000000001|73.74000000000001|2|2|0.4285714285714285|12|2|2|25|0|0.5771361575304701|0.413844831828615|2.859761548912749|-0.1792903911934719|0|0|True|1|1
60461|4-[9-(4-aminophenoxy)nonoxy]aniline|Nc1ccc(OCCCCCCCCCOc2ccc(N)cc2)cc1|25|342.483|5.039500000000005|70.5|4|2|0.4285714285714285|12|2|2|25|0|0.4186191359680781|0.5877560113968098|1.7227343624006313|-0.1876419710492599|0|0|True|1|1
60462|2-[[4-amino-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid|Nn1c(SCC(=O)O)nnc1-c1ccc2c(c1)OCO2|20|294.2920000000001|0.5642999999999996|112.49|8|2|0.1818181818181818|4|3|2|20|0|0.6211626302693657|0.501971451161368|2.2980712609784817|-1.7458784873576945|1|0|False|1|1
60464|5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid|CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1|28|392.4060000000002|2.0816|100.59|6|3|0.4736842105263157|3|4|2|28|4|0.6918289177745705|0.642144766975868|3.680860974274504|-0.1132103359706286|1|0|False|1|1
60466|2-(2-benzoyl-4-nitroanilino)acetohydrazide|NNC(=O)CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1|23|314.301|1.2276|127.36|6|3|0.0666666666666666|6|2|2|23|0|0.2417980767081357|0.6032098529346935|2.083736407589217|-1.7200998888534138|1|0|True|1|1
60468|2,6-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline;hydrochloride|Nc1c(Cl)cc(CC2=NCCN2)cc1Cl|15|244.125|2.1198|50.41|3|2|0.3|2|2|1|15|0|0.782647885960005|0.3445683251545273|2.770985866056664|-0.38860065389972|1|0|False|1|1
60469|2,6-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline|Nc1c(Cl)cc(CC2=NCCN2)cc1Cl|15|244.125|2.1198|50.41|3|2|0.3|2|2|1|15|0|0.782647885960005|0.3445683251545273|2.770985866056664|-0.38860065389972|1|0|False|1|1
60472|1-[6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carboxylic acid|NCCCCC(OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCCC1C(=O)O|30|440.4770000000002|2.7845000000000004|130.16|5|3|0.6190476190476191|13|2|1|30|6|0.3175404056986191|0.3785123992522303|3.545875229521964|0.1894352365960666|1|0|False|1|1
60474|3-(3-chlorophenyl)-5-[(2-methylphenyl)methylidene]imidazolidine-2,4-dione|Cc1ccccc1C=C1NC(=O)N(c2cccc(Cl)c2)C1=O|22|312.75600000000003|3.745720000000002|49.41|2|1|0.0588235294117647|2|3|2|22|0|0.6780175665466985|0.4258650658929528|2.116237501107353|-1.5803436657743684|1|0|False|1|1
60478|3-(3-chlorophenyl)-5-[(4-methylphenyl)methylidene]imidazolidine-2,4-dione|Cc1ccc(C=C2NC(=O)N(c3cccc(Cl)c3)C2=O)cc1|22|312.7560000000001|3.745720000000003|49.41|2|1|0.0588235294117647|2|3|2|22|0|0.6780175665466985|0.4258650658929528|2.0430918435391145|-1.4975625862493684|1|0|False|1|1
60480|3-(3-chlorophenyl)-5-[(2-nitrophenyl)methylidene]imidazolidine-2,4-dione|O=C1NC(=Cc2ccccc2[N+](=O)[O-])C(=O)N1c1cccc(Cl)c1|24|343.726|3.3455000000000013|92.55|4|1|0.0|3|3|2|24|0|0.4000979192825246|0.7112571430900404|2.2513085789613143|-1.765585698769763|1|0|False|1|1
60484|3-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]imidazolidine-2,4-dione|O=C1NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1c1cccc(Cl)c1|24|343.726|3.3455000000000013|92.55|4|1|0.0|3|3|2|24|0|0.4000979192825246|0.7112571430900404|2.193667247158789|-1.6825634556205544|1|0|False|1|1
60487|5-[4-[bis(2-chloroethyl)amino]phenyl]imidazolidine-2,4-dione|O=C1NC(=O)C(c2ccc(N(CCCl)CCCl)cc2)N1|20|316.188|1.8511|61.440000000000005|3|2|0.3846153846153846|6|2|1|20|2|0.6218775360053593|0.4550578231520461|3.0339232619151915|-0.626910557753795|1|0|False|1|1
60488|diethyl-methyl-(3-oxo-3-phenothiazin-10-ylpropyl)azanium;bromide|CC[N+](C)(CC)CCC(=O)N1c2ccccc2Sc2ccccc21|24|341.50000000000006|4.692400000000005|20.31|2|0|0.35|5|3|2|24|0|0.7352785802412898|0.3470732770355266|2.699038460098615|-0.5651607246728833|1|0|False|1|1
60489|diethyl-methyl-(3-oxo-3-phenothiazin-10-ylpropyl)azanium|CC[N+](C)(CC)CCC(=O)N1c2ccccc2Sc2ccccc21|24|341.50000000000006|4.692400000000005|20.31|2|0|0.35|5|3|2|24|0|0.7352785802412898|0.3470732770355266|2.699038460098615|-0.5651607246728833|1|0|False|1|1
60490|1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea|CC(c1cc2ccccc2s1)N(O)C(N)=O|16|236.296|2.7322|66.56|3|2|0.1818181818181818|2|2|2|16|2|0.621567647628534|0.5133992598201431|2.992633714099858|-0.2281615107120187|1|0|False|1|1
60491|2-(diethylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide|CCN(CC)CC(=O)Nc1cc([N+](=O)[O-])c(C)cc1C|20|279.34000000000003|2.4919400000000005|75.48|4|1|0.5|6|1|1|20|0|0.6409124946868024|0.5167673153263328|2.111719859252105|-2.18808493071474|1|0|False|1|1
60492|methyl-[4-[8-[4-(methylazaniumyl)phenoxy]octoxy]phenyl]azanium;dichloride|C[NH2+]c1ccc(OCCCCCCCCOc2ccc([NH2+]C)cc2)cc1|26|358.526|3.1344000000000003|51.68|2|2|0.4545454545454545|13|2|2|26|0|0.4268811149421767|0.3954260138871927|3.3217380033187665|-0.1704616324921769|1|0|True|1|1
60493|N-methyl-4-[8-[4-(methylamino)phenoxy]octoxy]aniline|CNc1ccc(OCCCCCCCCOc2ccc(NC)cc2)cc1|26|356.51|5.568400000000005|42.52|4|2|0.4545454545454545|13|2|2|26|0|0.4605714302198122|0.5367519209455635|1.846568772549535|-0.2592585781617539|0|0|True|1|1
60494|2-(azepan-1-ium-1-ylmethyl)-1-(4-methylphenyl)butan-1-one;chloride|CCC(C[NH+]1CCCCCC1)C(=O)c1ccc(C)cc1|20|274.42799999999994|2.662820000000001|21.51|1|1|0.6111111111111112|5|2|1|20|2|0.8191195640420398|0.2288542884002947|3.802067449306747|-0.2602341618383951|1|0|False|1|1
60495|2-(azepan-1-ylmethyl)-1-(4-methylphenyl)butan-1-one|CCC(CN1CCCCCC1)C(=O)c1ccc(C)cc1|20|273.42|4.079920000000004|20.31|2|0|0.6111111111111112|5|2|1|20|2|0.753416532198561|0.2287487566575298|2.3867767610476385|-0.7424308574154949|1|0|False|1|1
60497|(4-amino-4-oxo-3,3-diphenylbutyl)-trimethylazanium;iodide|C[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1|22|297.422|2.5543000000000005|43.09|1|1|0.3157894736842105|6|2|2|22|0|0.8182035200024868|0.3942023916745673|2.4033021718147527|0.1471453364586227|1|0|False|1|1
60498|(4-amino-4-oxo-3,3-diphenylbutyl)-trimethylazanium|C[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1|22|297.422|2.5543000000000005|43.09|1|1|0.3157894736842105|6|2|2|22|0|0.8182035200024868|0.3942023916745673|2.4033021718147527|0.1471453364586227|1|0|False|1|1
60501|[4-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)-3-oxobutyl]-dimethylazanium;chloride|CCC1(c2ccccc2)C(=O)NC(=O)N(CC(=O)CC[NH+](C)C)C1=O|25|346.4070000000001|-0.4834999999999982|87.99000000000001|4|2|0.4444444444444444|7|2|1|25|2|0.6527865796758566|0.5237892648426404|3.823749103476092|-0.157086083374588|1|0|False|1|1
60502|1-[4-(dimethylamino)-2-oxobutyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)NC(=O)N(CC(=O)CCN(C)C)C1=O|25|345.3990000000001|0.9336|86.78999999999999|5|1|0.4444444444444444|7|2|1|25|2|0.7431940445737479|0.5537490099532523|3.0653586057385347|-0.3923650666531479|1|0|False|1|1
60503|2-(azepan-1-ium-1-ylmethyl)-1-phenylbutan-1-one;chloride|CCC(C[NH+]1CCCCCC1)C(=O)c1ccccc1|19|260.40099999999995|2.3544|21.51|1|1|0.5882352941176471|5|2|1|19|2|0.8064235055266838|0.2246068830861971|3.807646839618701|-0.1082388147932053|1|0|False|1|1
60504|2-(azepan-1-ylmethyl)-1-phenylbutan-1-one|CCC(CN1CCCCCC1)C(=O)c1ccccc1|19|259.393|3.771500000000003|20.31|2|0|0.5882352941176471|5|2|1|19|2|0.750178794523532|0.225098809005382|2.340891035422896|-0.6158142838217316|1|0|False|1|1
60507|2-[6-[2-[diethyl(methyl)azaniumyl]ethoxy]-4-methylpyridazin-3-yl]oxyethyl-diethyl-methylazanium;dibromide|CC[N+](C)(CC)CCOc1cc(C)c(OCC[N+](C)(CC)CC)nn1|25|354.5390000000001|2.5154200000000007|44.24|4|0|0.7894736842105263|12|1|1|25|0|0.5411523739081844|0.3145470693657001|3.451233815362163|-0.508968942128532|1|0|False|1|1
60508|2-[6-[2-[diethyl(methyl)azaniumyl]ethoxy]-4-methylpyridazin-3-yl]oxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOc1cc(C)c(OCC[N+](C)(CC)CC)nn1|25|354.5390000000001|2.5154200000000007|44.24|4|0|0.7894736842105263|12|1|1|25|0|0.5411523739081844|0.3145470693657001|3.451233815362163|-0.508968942128532|1|0|False|1|1
60510|2-amino-N-(1,2-diphenylpropan-2-yl)acetamide;hydrochloride|CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1|20|268.36|2.2194000000000003|55.120000000000005|2|2|0.2352941176470588|5|2|2|20|2|0.8733147124366719|0.4867704049423011|2.495043967525371|-0.348011447897315|1|0|False|1|1
60511|2-amino-N-(1,2-diphenylpropan-2-yl)acetamide|CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1|20|268.36|2.2194000000000003|55.120000000000005|2|2|0.2352941176470588|5|2|2|20|2|0.8733147124366719|0.4867704049423011|2.495043967525371|-0.348011447897315|1|0|False|1|1
60519|2-[(4-phenylmethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one|O=C1C(=Cc2ccc(OCc3ccccc3)cc2)N2CCC1CC2|24|319.40400000000017|3.901200000000003|29.54|3|0|0.2857142857142857|4|5|2|24|0|0.8005378419441176|0.4411350752698226|2.7906037287264525|-0.4688773080327083|1|0|False|1|1
60520|2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one|O=C1C(=Cc2ccc3c(c2)OCO3)N2CCC1CC2|19|257.289|2.0509|38.77|4|0|0.4|1|5|1|19|0|0.7217527789369794|0.2925329186402187|3.14508139511438|-0.0967556600829157|1|0|False|1|1
60521|2-[(4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one|O=C1C2CCN(CC2)C1Cc1ccc(OCc2ccccc2)cc1|24|321.42|3.4714000000000027|29.540000000000003|3|0|0.3809523809523809|5|5|2|24|2|0.8443516038901582|0.4522892426789155|3.199533885236276|-0.0248061396690833|1|0|False|1|1
60522|2-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one|O=C1C2CCN(CC2)C1Cc1ccc2c(c1)OCO2|19|259.305|1.6211|38.77|4|0|0.5333333333333333|2|5|1|19|2|0.8087667504475801|0.3125185278026617|3.568832542956816|0.4493277919914527|1|0|False|1|1
60524|2-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-one|O=C1C2CCN(CC2)C1Cc1ccco1|15|205.257|1.4854|33.45|3|0|0.5833333333333334|2|4|1|15|2|0.7330209044152677|0.2443260879551856|3.778450234719731|-0.0523228485854999|1|0|False|1|1
60526|2-[(4-hydroxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one|O=C1C2CCN(CC2)C1Cc1ccc(O)cc1|17|231.295|1.598|40.540000000000006|3|1|0.5|2|4|1|17|2|0.8401067101081667|0.3148890111620934|3.441136601994989|0.6945344044889411|1|0|False|1|1
60528|2-[(4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane|c1ccc(COc2ccc(CC3CC4CCN3CC4)cc2)cc1|23|307.4369999999999|4.292400000000003|12.47|2|0|0.4285714285714285|5|5|2|23|2|0.8167022956537832|0.3017147564564708|3.2217893303612204|-0.2667339894980043|1|0|False|1|1
60530|2-(1,3-benzodioxol-5-ylmethyl)-1-azabicyclo[2.2.2]octane|c1cc2c(cc1CC1CC3CCN1CC3)OCO2|18|245.32199999999992|2.4421|21.700000000000003|3|0|0.6|2|5|1|18|2|0.7985318942532221|0.2339929850065397|3.625973567548754|0.1665385356356389|1|0|False|1|1
60531|3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-b]pyridin-2-amine|Cc1ccc(Cn2c(NC3CCNCC3)nc3cccnc32)o1|23|311.38900000000007|2.5449200000000003|67.91|6|2|0.4117647058823529|4|4|3|23|0|0.7748289815048981|0.7844699870039289|2.5807133023855986|-1.4929915196599912|1|0|False|1|1
60532|4-(5-naphthalen-2-yloxypentoxy)aniline|Nc1ccc(OCCCCCOc2ccc3ccccc3c2)cc1|24|321.42|5.050100000000004|44.48|3|1|0.238095238095238|8|3|3|24|0|0.4662225540558568|0.6412800939780563|1.7591079935891507|-0.342014588357125|0|0|True|1|1
60533|N,N-diethyl-2-[2-methyl-5-(4-methylphenyl)-4,5-dihydroimidazol-1-yl]ethanamine|CCN(CC)CCN1C(C)=NCC1c1ccc(C)cc1|20|273.424|3.1119200000000014|18.84|3|0|0.5882352941176471|6|2|1|20|2|0.792847622453571|0.2770932812710609|3.043843042134972|-1.0736659982430952|1|0|False|1|1
60534|1-[3-(dimethylamino)propyl]-5-phenylimidazolidin-2-one|CN(C)CCCN1C(=O)NCC1c1ccccc1|18|247.34200000000004|1.7045999999999997|35.58|2|1|0.5|5|2|1|18|2|0.8594084938137206|0.2955020509504182|2.6986406688569744|-0.7685445695697665|1|0|False|1|1
60535|1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)imidazolidin-2-one|Cc1ccc(C2CNC(=O)N2CCCN(C)C)cc1|19|261.369|2.01302|35.580000000000005|2|1|0.5333333333333333|5|2|1|19|2|0.8798426766450258|0.3015645121220663|2.740254772063615|-0.8491411227070946|1|0|False|1|1
60539|1,1,1-trifluoro-N-[3-(quinolin-2-ylmethoxy)phenyl]methanesulfonamide|O=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)C(F)(F)F|26|382.363|4.075300000000001|68.29|4|1|0.1176470588235294|5|3|3|26|0|0.7221785497631078|0.8833071975859181|2.200076064806126|-1.2622906708113|1|0|False|1|1
60540|N,N-diethyl-2-[5-(4-methoxyphenyl)-2-methyl-4,5-dihydroimidazol-1-yl]ethanamine|CCN(CC)CCN1C(C)=NCC1c1ccc(OC)cc1|21|289.423|2.812100000000001|28.07|4|0|0.5882352941176471|7|2|1|21|2|0.772431598537262|0.3559886401930531|3.0034536013906408|-0.9175128067069|1|0|False|1|1
60541|N,N-dimethyl-3-(2-methyl-5-phenyl-4,5-dihydroimidazol-1-yl)propan-1-amine|CC1=NCC(c2ccccc2)N1CCCN(C)C|18|245.36999999999995|2.4134|18.84|3|0|0.5333333333333333|5|2|1|18|2|0.7930921796126326|0.2648110634343316|2.9815990398976986|-0.8473331789065497|1|0|False|1|1
60542|1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-yn-1-one|C#CCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|22|300.442|4.973400000000005|37.3|2|1|0.55|4|1|1|22|0|0.4838627781881248|0.3159433966569011|2.585956555567323|0.1096818411392046|1|0|False|1|1
60544|2-(4-nitrophenoxy)-N-(4-oxo-2-phenylimino-1,3-thiazolidin-3-yl)acetamide|O=C(COc1ccc([N+](=O)[O-])cc1)NN1C(=O)CSC1=Nc1ccccc1|27|386.38900000000007|2.2679|114.14|7|1|0.1176470588235294|6|3|2|27|0|0.6016371420850353|0.6570044373390386|2.499334952847013|-1.7372856278123523|1|0|False|1|1
60545|N-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)acetamide|Cc1ccc(N=C2SCC(=O)N2NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1|28|400.4160000000001|2.576320000000001|114.14|7|1|0.1666666666666666|6|3|2|28|0|0.5887755775687027|0.6661467209952016|2.536463240865194|-1.7802648609249396|1|0|False|1|1
60546|8-fluoro-2-(3-pyridin-3-ylpropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride|Fc1ccc2[nH]c3c(c2c1)CN(CCCc1cccnc1)CC3|23|309.38800000000003|3.6929000000000016|31.92|2|1|0.3157894736842105|4|4|3|23|0|0.7968114726398023|0.4754389871038287|2.2809298182227025|-1.4873637294896478|1|0|True|1|1
60547|8-fluoro-2-(3-pyridin-3-ylpropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole|Fc1ccc2[nH]c3c(c2c1)CN(CCCc1cccnc1)CC3|23|309.38800000000003|3.6929000000000016|31.92|2|1|0.3157894736842105|4|4|3|23|0|0.7968114726398023|0.4754389871038287|2.2809298182227025|-1.4873637294896478|1|0|True|1|1
60548|N-[2-(diethylamino)ethyl]-2-(2-ethoxyethoxy)quinoline-4-carboxamide|CCOCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1|26|359.47|2.721700000000001|63.690000000000005|5|1|0.5|11|2|2|26|0|0.6251612413251776|0.6020692265840879|2.242694562228733|-1.7231335700514463|1|0|False|1|1
60555|1-phenyl-3-(3-piperidin-1-ylpropyl)indole|c1ccc(-n2cc(CCCN3CCCCC3)c3ccccc32)cc1|24|318.46399999999994|5.049000000000005|8.17|2|0|0.3636363636363636|5|4|3|24|0|0.6389444285193067|0.2973655637639579|1.9730308809130928|-1.0002733536115584|0|0|False|1|1
60556|1-(4-cyclopentylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride|O=C(CCCN1CCN(CCO)CC1)c1ccc(C2CCCC2)cc1|25|344.49900000000014|2.9170000000000007|43.78|4|1|0.6666666666666666|8|3|1|25|0|0.7366079741546206|0.4857354858538505|2.0607937019300664|-0.58180607341226|1|0|False|1|1
60557|1-(4-cyclopentylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one|O=C(CCCN1CCN(CCO)CC1)c1ccc(C2CCCC2)cc1|25|344.49900000000014|2.9170000000000007|43.78|4|1|0.6666666666666666|8|3|1|25|0|0.7366079741546206|0.4857354858538505|2.0607937019300664|-0.58180607341226|1|0|False|1|1
60560|5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride|CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1|25|356.44700000000006|3.159600000000001|68.28999999999999|5|1|0.3157894736842105|7|3|2|25|2|0.8252539098127764|0.8168668460584434|2.8185812301729243|-0.47323663056028|1|0|False|1|1
60563|(2-chlorophenyl)methyl-(1-hydroxybutan-2-yl)azanium;chloride|CCC(CO)[NH2+]Cc1ccccc1Cl|14|214.716|1.1742999999999997|36.84|1|2|0.4545454545454545|5|1|1|14|2|0.7589987536913047|0.2408505298643442|3.8563126506943366|-0.5366392575926644|1|0|False|1|1
60564|2-[(2-chlorophenyl)methylamino]butan-1-ol|CCC(CO)NCc1ccccc1Cl|14|213.708|2.2005|32.26|2|2|0.4545454545454545|5|1|1|14|2|0.786269585442732|0.28414651285667|2.3144120589783608|-1.0903097629965282|1|0|False|1|1
60565|(2-chlorophenyl)methyl-[(2R)-1-hydroxybutan-2-yl]azanium;chloride|CCC(CO)[NH2+]Cc1ccccc1Cl|14|214.716|1.1742999999999997|36.84|1|2|0.4545454545454545|5|1|1|14|2|0.7589987536913047|0.2408505298643442|3.8563126506943366|-0.5366392575926644|1|0|False|1|1
60566|(2R)-2-[(2-chlorophenyl)methylamino]butan-1-ol|CCC(CO)NCc1ccccc1Cl|14|213.708|2.2005|32.26|2|2|0.4545454545454545|5|1|1|14|2|0.786269585442732|0.28414651285667|2.3144120589783608|-1.0903097629965282|1|0|False|1|1
60567|(3,4-dimethoxyphenyl)methyl-(1-hydroxybutan-2-yl)azanium;chloride|CCC(CO)[NH2+]Cc1ccc(OC)c(OC)c1|17|240.323|0.5381|55.30000000000001|3|2|0.5384615384615384|7|1|1|17|2|0.7310875319062041|0.3994001003175088|3.596029881892484|0.1708948273027294|1|0|False|1|1
60568|2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol|CCC(CO)NCc1ccc(OC)c(OC)c1|17|239.315|1.5643|50.72|4|2|0.5384615384615384|7|1|1|17|2|0.757973211019531|0.4643202251230157|2.27986163311998|-0.3346578234260411|1|0|False|1|1
60569|(3,4-dimethoxyphenyl)methyl-[(2R)-1-hydroxybutan-2-yl]azanium;chloride|CCC(CO)[NH2+]Cc1ccc(OC)c(OC)c1|17|240.323|0.5381|55.30000000000001|3|2|0.5384615384615384|7|1|1|17|2|0.7310875319062041|0.3994001003175088|3.596029881892484|0.1708948273027294|1|0|False|1|1
60570|(2R)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol|CCC(CO)NCc1ccc(OC)c(OC)c1|17|239.315|1.5643|50.72|4|2|0.5384615384615384|7|1|1|17|2|0.757973211019531|0.4643202251230157|2.27986163311998|-0.3346578234260411|1|0|False|1|1
60572|2-[(2-chlorophenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one|COC1=CC(=O)OC1C(O)c1ccccc1Cl|17|254.669|1.8291|55.760000000000005|4|1|0.25|3|2|1|17|4|0.8364429105085268|0.4399223105202646|3.450073425527683|0.8113017863452237|1|0|False|1|1
60573|5-(dipropylamino)-5,6-dihydro-4H-phenalen-2-ol;hydrobromide|CCCN(CCC)C1Cc2cccc3cc(O)cc(c23)C1|21|283.4150000000001|4.134600000000003|23.47|2|1|0.4736842105263157|5|3|2|21|2|0.891372002002371|0.4019330435705016|2.974289768274605|0.0380857600821714|1|0|False|1|1
60574|5-(dipropylamino)-5,6-dihydro-4H-phenalen-2-ol|CCCN(CCC)C1Cc2cccc3cc(O)cc(c23)C1|21|283.4150000000001|4.134600000000003|23.47|2|1|0.4736842105263157|5|3|2|21|2|0.891372002002371|0.4019330435705016|2.974289768274605|0.0380857600821714|1|0|False|1|1
60575|N-(2-fluorophenyl)-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide|COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1|27|370.4680000000001|3.5122000000000027|32.78|3|0|0.4090909090909091|7|3|2|27|0|0.7477063414194253|0.4889179953975831|2.185680399707844|-1.4377903690759335|1|0|False|1|1
60576|9-amino-1,2,3,4-tetrahydroacridin-1-ol;but-2-enedioic acid|Nc1c2c(nc3ccccc13)CCCC2O|16|214.268|2.1867000000000005|59.14|3|2|0.3076923076923077|0|3|2|16|2|0.7063208414516735|0.437121489954155|2.773968603123878|0.2044995783925813|1|0|False|1|1
60581|4-oxo-4-(4-sulfamoylanilino)butanoate;piperidin-1-ium|NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|18|271.27399999999994|-1.1973999999999996|129.39|5|2|0.2|5|1|1|18|0|0.6945954315308942|0.4510457749756184|2.276985618299607|-1.6769003810790837|1|0|False|1|1
60582|4-oxo-4-(4-sulfamoylanilino)butanoic acid|NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1|18|272.2819999999999|0.1372999999999997|126.56|4|3|0.2|5|1|1|18|0|0.702143673615305|0.408361756961081|1.6848346567611472|-1.4280476198792498|1|0|False|1|1
60583|morpholin-4-ium;4-oxo-4-(4-sulfamoylanilino)butanoate|NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|18|271.27399999999994|-1.1973999999999996|129.39|5|2|0.2|5|1|1|18|0|0.6945954315308942|0.4510457749756184|2.276985618299607|-1.6769003810790837|1|0|False|1|1
60584|2-hydroxyethylazanium;4-oxo-4-(4-sulfamoylanilino)butanoate|NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|18|271.27399999999994|-1.1973999999999996|129.39|5|2|0.2|5|1|1|18|0|0.6945954315308942|0.4510457749756184|2.276985618299607|-1.6769003810790837|1|0|False|1|1
60585|bis(hydroxymethyl)azanium;4-oxo-4-(4-sulfamoylanilino)butanoate|NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|18|271.27399999999994|-1.1973999999999996|129.39|5|2|0.2|5|1|1|18|0|0.6945954315308942|0.4510457749756184|2.276985618299607|-1.6769003810790837|1|0|False|1|1
60587|azanium;4-oxo-4-(4-sulfamoylanilino)butanoate|NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|18|271.27399999999994|-1.1973999999999996|129.39|5|2|0.2|5|1|1|18|0|0.6945954315308942|0.4510457749756184|2.276985618299607|-1.6769003810790837|1|0|False|1|1
60588|2-hydroxyethyl(dimethyl)azanium;4-oxo-4-(4-sulfamoylanilino)butanoate|NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|18|271.27399999999994|-1.1973999999999996|129.39|5|2|0.2|5|1|1|18|0|0.6945954315308942|0.4510457749756184|2.276985618299607|-1.6769003810790837|1|0|False|1|1
60589|diethyl(2-hydroxyethyl)azanium;4-oxo-4-(4-sulfamoylanilino)butanoate|NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|18|271.27399999999994|-1.1973999999999996|129.39|5|2|0.2|5|1|1|18|0|0.6945954315308942|0.4510457749756184|2.276985618299607|-1.6769003810790837|1|0|False|1|1
60590|4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoate;piperidin-1-ium|CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|21|313.31100000000004|-1.0199999999999994|132.47|6|2|0.25|6|1|1|21|0|0.690470209015649|0.4426127272858141|2.3726455435090923|-1.417871841864562|1|0|False|1|1
60591|4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoate;morpholin-4-ium|CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|21|313.31100000000004|-1.0199999999999994|132.47|6|2|0.25|6|1|1|21|0|0.690470209015649|0.4426127272858141|2.3726455435090923|-1.417871841864562|1|0|False|1|1
60592|4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoate;2-hydroxyethylazanium|CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|21|313.31100000000004|-1.0199999999999994|132.47|6|2|0.25|6|1|1|21|0|0.690470209015649|0.4426127272858141|2.3726455435090923|-1.417871841864562|1|0|False|1|1
60593|azanium;4-[4-(acetylsulfamoyl)anilino]-4-oxobutanoate|CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1|21|313.31100000000004|-1.0199999999999994|132.47|6|2|0.25|6|1|1|21|0|0.690470209015649|0.4426127272858141|2.3726455435090923|-1.417871841864562|1|0|False|1|1
60595|4-acridin-9-ylmorpholine|c1ccc2c(N3CCOCC3)c3ccccc3nc2c1|20|264.328|3.224600000000001|25.36|3|0|0.2352941176470588|1|4|3|20|0|0.6309595403654716|0.3599522840540987|1.9335173338529767|-0.9219266494896948|1|0|True|1|1
60596|9-(4-phenylpiperazin-1-yl)acridine|c1ccc(N2CCN(c3c4ccccc4nc4ccccc34)CC2)cc1|26|339.4420000000002|4.714600000000004|19.37|3|0|0.1739130434782608|2|5|4|26|0|0.4929081512593398|0.3509495585005362|1.8971117379843687|-0.8213222977719575|1|0|True|1|1
60597|9-(4-methylpiperazin-1-yl)acridine|CN1CCN(c2c3ccccc3nc3ccccc23)CC1|21|277.3710000000001|3.139800000000002|19.37|3|0|0.2777777777777778|1|4|3|21|0|0.6370230889787608|0.3440424158063355|1.933689526139366|-0.7798783812287953|1|0|True|1|1
60598|9-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroacridine|CC1CCN(c2c3c(nc4ccccc24)CCCC3)CC1|21|280.415|4.349900000000003|16.130000000000003|2|0|0.5263157894736842|1|4|2|21|0|0.7717502787018046|0.2475152706764088|2.21246620107733|-0.913709564474295|1|0|False|1|1
60599|N-methyl-1,2,3,4-tetrahydroacridine-9-carboxamide|CNC(=O)c1c2c(nc3ccccc13)CCCC2|18|240.30599999999995|2.4732000000000003|41.99|2|1|0.3333333333333333|1|3|2|18|0|0.8316582942446259|0.348904427219196|2.029962467412034|-1.0541848006187888|1|0|False|1|1
60600|9-(4-methylpiperidin-1-ium-1-yl)-1,2,3,4-tetrahydroacridine;chloride|CC1CC[NH+](c2c3c(nc4ccccc24)CCCC3)CC1|21|281.423|3.0599000000000016|17.330000000000002|1|1|0.5263157894736842|1|4|2|21|0|0.8500812262756842|0.2490712903452256|3.48770143680934|-0.4168800116255333|1|0|False|1|1
60601|9-(benzylamino)-1,2,3,4-tetrahydroacridin-1-ol|OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21|23|304.39300000000003|4.216600000000002|45.150000000000006|3|2|0.25|3|4|3|23|2|0.7613797748896994|0.6092900771331006|2.622757549775546|-0.1651516289478695|1|0|False|1|1
60605|1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid|CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1|28|395.38100000000014|2.6385000000000005|74.57|5|2|0.4736842105263157|3|4|2|28|4|0.782013549204241|0.7864891657982264|3.663143435812964|-0.1925297062098893|1|0|False|1|1
60607|4-(pyridin-1-ium-3-carbonylamino)butanoic acid;bromide|O=C(O)CCCNC(=O)c1ccc[nH+]c1|15|209.22500000000005|0.0952999999999997|80.54|2|2|0.3|5|1|1|15|0|0.67449841487506|0.3228648420946323|3.258749602320401|-0.0943919746463333|1|0|False|1|1
60608|4-(pyridine-3-carbonylamino)butanoic acid|O=C(O)CCCNC(=O)c1cccnc1|15|208.21700000000004|0.6761999999999999|79.29|3|2|0.3|5|1|1|15|0|0.697072495821681|0.4008893428528326|1.707733118803917|-1.004444138743133|1|0|False|1|1
60612|5-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole|Cc1cccc(C(C)c2cnc[nH]2)c1C|15|200.28500000000005|3.1783400000000013|28.68|1|1|0.3076923076923077|2|2|2|15|2|0.7920749783499234|0.2744914317684155|2.8463603655474508|-0.5482912123049533|1|0|False|1|1
60613|[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid|Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1|18|279.189|-1.6618000000000002|147.89999999999998|7|4|0.5|6|1|1|18|2|0.4519712842889871|0.2533086108451154|3.5238588815266585|0.3295416812852945|1|0|False|1|1
60614|4-(4-benzhydrylpiperazin-1-yl)-1-phenylbutan-1-one;dihydrochloride|O=C(CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1|30|398.5500000000002|5.056700000000005|23.550000000000004|3|0|0.2962962962962963|8|4|3|30|0|0.4958324856813417|0.4928849462214251|1.924021483040697|-0.8936049408920003|0|0|False|1|1
60615|4-(4-benzhydrylpiperazin-1-yl)-1-phenylbutan-1-one|O=C(CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1|30|398.5500000000002|5.056700000000005|23.550000000000004|3|0|0.2962962962962963|8|4|3|30|0|0.4958324856813417|0.4928849462214251|1.924021483040697|-0.8936049408920003|0|0|False|1|1
60618|2-(4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid|CCC1(CC(=O)O)OCC(Cc2ccccc2)c2c1[nH]c1ccccc21|26|349.43000000000006|4.604400000000004|62.32|2|2|0.3181818181818182|5|4|3|26|4|0.707235224364074|0.6043192713722076|3.3845007652293484|0.4861716908457768|1|0|False|1|1
60622|1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid|CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21|25|351.353|1.7959|74.57000000000001|5|2|0.4117647058823529|3|3|2|25|2|0.8820346880702983|0.7497278224617058|3.1617481984987155|-0.530968809584492|1|0|False|1|1
60623|1-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonylimidazolidin-2-one|Cc1cc(S(=O)(=O)N2CCNC2=O)c(S)cc1Cl|18|306.79600000000005|1.6510200000000002|66.48|4|2|0.3|2|2|1|18|0|0.8165839337221068|0.4483679061149809|2.9605298490688376|-1.7007308854243783|1|0|False|1|1
60624|2-[5-chloro-4-methyl-2-(2-oxoimidazolidin-1-yl)sulfonylphenyl]sulfanylethyl-dimethylazanium;chloride|Cc1cc(S(=O)(=O)N2CCNC2=O)c(SCC[NH+](C)C)cc1Cl|23|378.9270000000001|0.5989200000000001|70.92|4|2|0.5|6|2|1|23|0|0.7110150656165873|0.5557912205402857|3.718051683643809|-1.349860716378035|1|0|False|1|1
60625|1-[4-chloro-2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]sulfonylimidazolidin-2-one|Cc1cc(S(=O)(=O)N2CCNC2=O)c(SCCN(C)C)cc1Cl|23|377.9190000000001|2.01602|69.72|5|1|0.5|6|2|1|23|0|0.7678395739607589|0.583945889127568|2.868369053370856|-1.720640010398209|1|0|False|1|1
60626|3-[5-chloro-4-methyl-2-(2-oxoimidazolidin-1-yl)sulfonylphenyl]sulfanylpropyl-dimethylazanium;chloride|Cc1cc(S(=O)(=O)N2CCNC2=O)c(SCCC[NH+](C)C)cc1Cl|24|392.9540000000002|0.9890199999999998|70.92|4|2|0.5333333333333333|7|2|1|24|0|0.5359240052053439|0.5656083751771581|3.68443398742197|-1.3231156012470338|1|0|False|1|1
60627|1-[4-chloro-2-[3-(dimethylamino)propylsulfanyl]-5-methylphenyl]sulfonylimidazolidin-2-one|Cc1cc(S(=O)(=O)N2CCNC2=O)c(SCCCN(C)C)cc1Cl|24|391.94600000000014|2.4061200000000005|69.72|5|1|0.5333333333333333|7|2|1|24|0|0.5705633043022487|0.5922470092217954|2.8456872418598405|-1.6550923047282418|1|0|False|1|1
60628|2-[5-chloro-4-methyl-2-(2-oxoimidazolidin-1-yl)sulfonylphenyl]sulfanylethyl-diethylazanium;chloride|CC[NH+](CC)CCSc1cc(Cl)c(C)cc1S(=O)(=O)N1CCNC1=O|25|406.98100000000017|1.37912|70.92|4|2|0.5625|8|2|1|25|0|0.6396675783150005|0.5567192282763058|3.8118243130997183|-1.2923018058005922|1|0|False|1|1
60629|1-[4-chloro-2-[2-(diethylamino)ethylsulfanyl]-5-methylphenyl]sulfonylimidazolidin-2-one|CCN(CC)CCSc1cc(Cl)c(C)cc1S(=O)(=O)N1CCNC1=O|25|405.9730000000002|2.796220000000001|69.72|5|1|0.5625|8|2|1|25|0|0.6732246789867232|0.5805854668448557|2.873494901335013|-1.7460382827577918|1|0|False|1|1
60630|3-benzoyl-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one|Cc1ccc(C2Oc3ccccc3C(=O)N2C(=O)c2ccccc2)cc1|26|343.382|4.368820000000003|46.61|3|0|0.0909090909090909|2|4|3|26|2|0.649273835465172|0.4898583269748184|2.4977922526907115|-0.6254092026889921|1|0|False|1|1
60631|3-(4-methoxybenzoyl)-2-(4-methylphenyl)-2H-1,3-benzoxazin-4-one|COc1ccc(C(=O)N2C(=O)c3ccccc3OC2c2ccc(C)cc2)cc1|28|373.4080000000001|4.377420000000003|55.84|4|0|0.1304347826086956|3|4|3|28|2|0.639637821539224|0.659175367224285|2.548377346351252|-0.6388459809535284|1|0|False|1|1
60643|[4-[6-[4-(dimethylamino)phenoxy]hexoxy]phenyl]-dimethylazanium;chloride|CN(C)c1ccc(OCCCCCCOc2ccc([NH+](C)C)cc2)cc1|26|357.518|3.546800000000002|26.140000000000004|3|1|0.4545454545454545|11|2|2|26|0|0.6230754231274346|0.4065374594252635|2.773825539359711|-0.4693058986162537|1|0|True|1|1
60644|4-[6-[4-(dimethylamino)phenoxy]hexoxy]-N,N-dimethylaniline|CN(C)c1ccc(OCCCCCCOc2ccc(N(C)C)cc2)cc1|26|356.51|4.836800000000005|24.940000000000005|4|0|0.4545454545454545|11|2|2|26|0|0.5381139698674207|0.3923422319592739|1.8220935783269727|-0.4971007188412537|1|0|True|1|1
60645|[4-[5-[4-(dimethylamino)phenoxy]pentoxy]phenyl]-dimethylazanium;chloride|CN(C)c1ccc(OCCCCCOc2ccc([NH+](C)C)cc2)cc1|25|343.491|3.1567000000000016|26.140000000000004|3|1|0.4285714285714285|10|2|2|25|0|0.671320391648383|0.4131404150819398|2.7800016153749088|-0.4880781345609039|1|0|True|1|1
60646|4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline|CN(C)c1ccc(OCCCCCOc2ccc(N(C)C)cc2)cc1|25|342.483|4.446700000000004|24.940000000000005|4|0|0.4285714285714285|10|2|2|25|0|0.5957787964348019|0.3994751284152568|1.8187948460227383|-0.5169847475949039|1|0|True|1|1
60648|(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid|Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C|25|375.5590000000001|5.044840000000004|40.540000000000006|4|1|0.45|6|3|2|25|2|0.7683688060325685|0.7208296325120257|3.1490899517330533|-0.623609898226576|0|0|False|1|1
60649|but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide|CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1|29|390.53100000000006|4.065200000000003|50.16|4|1|0.3333333333333333|10|3|3|29|0|0.5311530226616731|0.6480926557466933|2.180836899543204|-1.4564212567899928|1|0|False|1|1
60650|N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide|CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1|29|390.53100000000006|4.065200000000003|50.16|4|1|0.3333333333333333|10|3|3|29|0|0.5311530226616731|0.6480926557466933|2.180836899543204|-1.4564212567899928|1|0|False|1|1
60651|7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid|CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1|26|362.3610000000002|0.5083000000000002|78.25|7|1|0.4117647058823529|2|4|2|26|0|0.8339087025992016|0.5599002308264047|2.9051198740790447|-0.4829563199512|1|0|False|1|1
60652|6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1H-benzimidazole|Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1|22|308.77200000000005|4.050500000000003|46.5|3|1|0.0588235294117647|3|4|4|22|2|0.6203773890845407|0.5391475454731232|2.924225954733334|-1.4287027260576186|1|0|False|1|1
60655|5-(4-chlorophenyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one|CCn1c(-c2ccc(Cl)cc2)nn(C)c1=O|16|237.69|1.9221|39.82|4|0|0.2727272727272727|2|2|2|16|0|0.8007610325818291|0.436278285407736|2.108804769054625|-1.6721963415061754|1|0|False|1|1
60656|(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride|CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1|22|307.434|2.3934|50.72|4|2|0.6666666666666666|11|2|1|22|2|0.6164391834948149|0.3765656135845278|2.580620969049044|-0.5636137938509302|1|0|False|1|1
60657|(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1|22|307.434|2.3934|50.72|4|2|0.6666666666666666|11|2|1|22|2|0.6164391834948149|0.3765656135845278|2.580620969049044|-0.5636137938509302|1|0|False|1|1
60664|N-(2-phenylethyl)-2-(3,4,5-trimethoxyphenoxy)acetamide|COc1cc(OCC(=O)NCCc2ccccc2)cc(OC)c1OC|25|345.3950000000001|2.450100000000001|66.02000000000001|5|1|0.3157894736842105|9|2|2|25|0|0.7561494578819514|0.6879857868363893|1.7768146164583314|-0.6463343243093559|1|0|False|1|1
60665|N,N-diethyl-2-(3,4,5-trimethoxyphenoxy)acetamide|CCN(CC)C(=O)COc1cc(OC)c(OC)c(OC)c1|21|297.351|1.9596|57.23|5|0|0.5333333333333333|8|1|1|21|0|0.7339190787867753|0.4244119486651095|1.9469440252904688|-0.7976103413622619|1|0|False|1|1
60666|4-(methanesulfonamido)-N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide;hydrochloride|CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1|24|377.5320000000001|1.4551999999999998|95.58|5|2|0.6|9|1|1|24|0|0.6791176177404028|0.4951836964357791|2.349498738055953|-1.4963944804484466|1|0|False|1|1
60667|4-(methanesulfonamido)-N-propan-2-yl-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide|CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1|24|377.5320000000001|1.4551999999999998|95.58|5|2|0.6|9|1|1|24|0|0.6791176177404028|0.4951836964357791|2.349498738055953|-1.4963944804484466|1|0|False|1|1
60669|1-benzofuran-2-yl-(2-chlorophenyl)methanol|OC(c1cc2ccccc2o1)c1ccccc1Cl|18|258.70399999999995|4.167900000000002|33.370000000000005|2|1|0.0666666666666666|2|3|3|18|2|0.7484594270143949|0.4000353821545158|2.427870567917191|-0.2529851435526111|1|0|False|1|1
60670|1-benzofuran-2-yl-(2,4-dichlorophenyl)methanol|OC(c1cc2ccccc2o1)c1ccc(Cl)cc1Cl|19|293.149|4.821300000000002|33.370000000000005|2|1|0.0666666666666666|2|3|3|19|2|0.7343999649325501|0.4152816966430567|2.529987911879772|-0.3688752313490631|1|0|False|1|1
60671|N-[(3R,4S)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide;hydrochloride|CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O|30|420.48900000000015|0.988800000000001|85.49000000000001|8|0|0.6|8|3|2|30|4|0.633212281926358|0.4901584171658956|3.6161270887236574|-1.4308673197696933|1|0|False|1|1
60672|N-[(3R,4S)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide|CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O|30|420.48900000000015|0.988800000000001|85.49000000000001|8|0|0.6|8|3|2|30|4|0.633212281926358|0.4901584171658956|3.6161270887236574|-1.4308673197696933|1|0|False|1|1
60674|2,2-dimethyl-4-(2-oxopyridin-1-yl)chromene-6-carbonitrile|CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1|21|278.31100000000004|2.780180000000001|55.02|4|0|0.1764705882352941|1|3|2|21|0|0.8056286567731289|0.4655328353225182|2.705309070236602|-0.4745231820399618|1|0|False|1|1
60678|3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride|CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC|22|371.2750000000001|2.680400000000001|50.80000000000001|4|1|0.5625|6|2|1|22|2|0.835602403925724|0.5339220446139532|2.7516198707290656|-0.6828908914306772|1|0|False|1|1
60680|1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone|CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1|25|352.8650000000001|4.277800000000004|33.2|2|0|0.3333333333333333|0|4|2|25|0|0.708707571621287|0.3001146665290816|2.499583928484334|-0.618682338746712|1|0|False|1|1
60684|2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide;chloride|O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCC[NH+]1CCOCC1|31|423.49300000000034|-0.486699999999997|92.18|4|3|0.3478260869565217|7|4|2|31|0|0.5245530607543847|0.7060565348440352|3.328468318987012|-1.0515738093890803|1|0|False|1|1
60685|2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide|O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCCN1CCOCC1|31|422.4850000000004|0.9304|90.98|5|2|0.3478260869565217|7|4|2|31|0|0.6481835936015675|0.8357423674929286|2.340796011294705|-1.5702931090208228|1|0|False|1|1
60688|[4-[7-[4-(dimethylamino)phenoxy]heptoxy]phenyl]-dimethylazanium;chloride|CN(C)c1ccc(OCCCCCCCOc2ccc([NH+](C)C)cc2)cc1|27|371.545|3.936900000000003|26.140000000000004|3|1|0.4782608695652174|12|2|2|27|0|0.5725575190820283|0.4102425017587625|2.7707123754244343|-0.4519241986675036|1|0|True|1|1
60689|4-[7-[4-(dimethylamino)phenoxy]heptoxy]-N,N-dimethylaniline|CN(C)c1ccc(OCCCCCCCOc2ccc(N(C)C)cc2)cc1|27|370.537|5.226900000000006|24.940000000000005|4|0|0.4782608695652174|12|2|2|27|0|0.477872112337069|0.3952810598149564|1.826626005292466|-0.4786895811063925|0|0|True|1|1
60691|N-propyl-N-pyridin-4-ylindol-1-amine|CCCN(c1ccncc1)n1ccc2ccccc21|19|251.333|3.716000000000002|21.06|3|0|0.1875|4|3|3|19|0|0.7043964966551743|0.4175027572691305|2.500558009458583|-0.9273967015806526|1|0|False|1|1
60692|(4S)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride|CC(C)CNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21|20|338.47600000000006|0.8596000000000004|106.32999999999998|6|2|0.6363636363636364|4|2|1|20|2|0.8466545879562702|0.4877317265391468|3.528207255280317|-1.01708726884949|1|0|False|1|1
60693|(4S)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide|CC(C)CNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21|20|338.47600000000006|0.8596000000000004|106.32999999999998|6|2|0.6363636363636364|4|2|1|20|2|0.8466545879562702|0.4877317265391468|3.528207255280317|-1.01708726884949|1|0|False|1|1
60694|N-[5-[4-(2-methoxyethylamino)phenoxy]pentyl]benzamide|COCCNc1ccc(OCCCCCNC(=O)c2ccccc2)cc1|26|356.46599999999995|3.724000000000002|59.59|4|2|0.3809523809523809|12|2|2|26|0|0.5691306099828916|0.5814125256120055|1.7906027688158854|-1.1090167748048652|1|0|True|1|1
60697|N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyrazin-2-ylfuran-2-carboxamide;hydrochloride|O=C(c1ccco1)N(c1cnccn1)C1CCN(CCc2ccccc2)CC1|28|376.4600000000002|3.4235000000000024|62.470000000000006|5|0|0.3181818181818182|6|4|3|28|0|0.6595876475854741|0.7601748760805193|2.435531177656175|-1.5350091209359251|1|0|False|1|1
60698|N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyrazin-2-ylfuran-2-carboxamide|O=C(c1ccco1)N(c1cnccn1)C1CCN(CCc2ccccc2)CC1|28|376.4600000000002|3.4235000000000024|62.470000000000006|5|0|0.3181818181818182|6|4|3|28|0|0.6595876475854741|0.7601748760805193|2.435531177656175|-1.5350091209359251|1|0|False|1|1
60699|(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;hydrochloride|CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1|31|421.4530000000002|1.8468|104.89|8|2|0.3478260869565217|3|5|3|31|2|0.4865420212105028|0.6105356827248372|3.481037185970772|0.9011441949393996|1|0|True|1|1
60700|(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione|CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1|31|421.4530000000002|1.8468|104.89|8|2|0.3478260869565217|3|5|3|31|2|0.4865420212105028|0.6105356827248372|3.481037185970772|0.9011441949393996|1|0|True|1|1
60703|1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanol|OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1|24|347.861|4.4672000000000045|23.47|2|1|0.4|5|3|2|24|2|0.862335051944173|0.4294862566451108|2.3770214936384733|-1.06038558162485|1|0|False|1|1
60708|5-chloro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1Cl|17|264.64|-0.1921000000000001|84.32000000000001|5|2|0.5555555555555556|2|2|1|17|6|0.7753028218696665|0.4287296977645311|3.737697138394992|0.3323388596771764|1|0|False|1|1
60712|5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxamide|NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21|21|320.757|3.2196000000000016|85.32|5|2|0.0|2|3|3|21|0|0.7108052891482256|0.7493324816822025|2.6519887132703666|-1.3072743617819576|1|0|False|1|1
60713|(8aR,12aS,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine|COc1ccc2c(c1)CCN1CC3CCCN(S(C)(=O)=O)C3CC21|24|350.48400000000004|2.0383|49.85|4|0|0.6666666666666666|2|4|1|24|6|0.8189898989021615|0.3690984230333127|3.415684420941858|-0.1612468837857416|1|0|False|1|1
60716|but-2-enedioic acid;2-methyl-5-(4-methylpiperazin-1-yl)-11H-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine|Cc1nc2n(n1)C(N1CCN(C)CC1)=Nc1ccccc1C2|22|296.37800000000004|1.27392|49.55|6|0|0.4375|0|4|2|22|0|0.7345502201111281|0.4205958292917942|2.858551722571372|-1.0617306411740868|1|0|False|1|1
60717|2-methyl-5-(4-methylpiperazin-1-yl)-11H-[1,2,4]triazolo[1,5-c][1,3]benzodiazepine|Cc1nc2n(n1)C(N1CCN(C)CC1)=Nc1ccccc1C2|22|296.37800000000004|1.27392|49.55|6|0|0.4375|0|4|2|22|0|0.7345502201111281|0.4205958292917942|2.858551722571372|-1.0617306411740868|1|0|False|1|1
60719|3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid|CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1|34|515.1000000000001|6.476600000000006|70.5|5|1|0.2692307692307692|11|3|3|34|2|0.2953098657808035|0.7146951289888427|3.344625028726991|-0.7875313956402324|0|0|False|1|1
60720|trimethyl-[2-[4-[1-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]pentan-2-yl]phenoxy]ethyl]azanium;diiodide|CCCC(Cc1ccc(OCC[N+](C)(C)C)cc1)c1ccc(OCC[N+](C)(C)C)cc1|31|428.6610000000002|4.983000000000005|18.46|2|0|0.5555555555555556|13|2|2|31|2|0.4188734451957102|0.2705297585895149|3.0570438049332047|0.2161790398982741|1|0|False|1|1
60721|trimethyl-[2-[4-[1-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]pentan-2-yl]phenoxy]ethyl]azanium|CCCC(Cc1ccc(OCC[N+](C)(C)C)cc1)c1ccc(OCC[N+](C)(C)C)cc1|31|428.6610000000002|4.983000000000005|18.46|2|0|0.5555555555555556|13|2|2|31|2|0.4188734451957102|0.2705297585895149|3.0570438049332047|0.2161790398982741|1|0|False|1|1
60722|trimethyl-[2-[4-[3-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]propyl]phenoxy]ethyl]azanium;diiodide|C[N+](C)(C)CCOc1ccc(CCCc2ccc(OCC[N+](C)(C)C)cc2)cc1|29|400.60700000000014|4.031900000000003|18.46|2|0|0.52|12|2|2|29|0|0.5009215848009881|0.2660302639577454|2.3537474629813584|0.0783584613237137|1|0|False|1|1
60723|trimethyl-[2-[4-[3-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]propyl]phenoxy]ethyl]azanium|C[N+](C)(C)CCOc1ccc(CCCc2ccc(OCC[N+](C)(C)C)cc2)cc1|29|400.60700000000014|4.031900000000003|18.46|2|0|0.52|12|2|2|29|0|0.5009215848009881|0.2660302639577454|2.3537474629813584|0.0783584613237137|1|0|False|1|1
60726|2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid|Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1|20|334.169|2.889400000000001|80.39000000000001|3|2|0.0666666666666666|4|2|2|20|0|0.6654785528464892|0.6539314743916962|1.9791286625243032|-0.407844607670505|1|0|True|1|1
60727|N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]-N-(2-fluorophenyl)propanamide;hydrochloride|CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1|34|466.5610000000004|3.033300000000001|76.26|7|0|0.44|8|4|3|34|0|0.5101534298523807|0.6491091950915604|2.943186484968616|-1.1622442445362735|1|0|False|1|1
60728|N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl]-N-(2-fluorophenyl)propanamide|CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1|34|466.5610000000004|3.033300000000001|76.26|7|0|0.44|8|4|3|34|0|0.5101534298523807|0.6491091950915604|2.943186484968616|-1.1622442445362735|1|0|False|1|1
60729|N-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ylidene]hydroxylamine;hydrochloride|C=CCc1ccccc1OCC(CNC(C)C)=NO|19|262.35299999999995|2.6221000000000005|53.85|4|2|0.4|8|1|1|19|0|0.3275904232231549|0.4740978397815126|2.6922611351065218|-0.3691164183661736|1|0|False|1|1
60730|N-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ylidene]hydroxylamine|C=CCc1ccccc1OCC(CNC(C)C)=NO|19|262.35299999999995|2.6221000000000005|53.85|4|2|0.4|8|1|1|19|0|0.3275904232231549|0.4740978397815126|2.6922611351065218|-0.3691164183661736|1|0|False|1|1
60733|4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-8-ol|CCCN1CCCC2c3ccc(O)cc3OCC21|18|247.338|2.7426000000000013|32.7|3|1|0.6|2|3|1|18|4|0.8719177749918674|0.3082820094765484|3.1647427845978378|0.8361328311731113|1|0|False|1|1
60735|N-(1-bicyclo[2.2.1]heptanyl)-9-methylpurin-6-amine|Cn1cnc2c(NC34CCC(CC3)C4)ncnc21|18|243.314|2.1079|55.63|5|1|0.6153846153846154|2|4|2|18|0|0.8773147374976314|0.5916403890596674|3.793641372294612|-0.3823963321538278|1|0|False|1|1
60741|2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol|CC(C(O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O|22|331.34400000000005|0.8772000000000002|85.07999999999998|6|1|0.3846153846153846|5|2|2|22|4|0.8789080614432031|0.7170829774237794|3.4943882496408394|-1.3067199676730594|1|0|False|1|1
60742|6-(methylamino)hexane-1,2,3,4,5-pentol;4-(2H-tetrazol-5-yl)tetrazolo[1,5-a]quinoline|c1ccc2c(c1)cc(-c1nn[nH]n1)c1nnnn12|18|238.214|0.4575999999999993|97.54|7|1|0.0|1|4|4|18|0|0.5169243956162866|0.4367511008972736|2.6162615798380706|-2.0640422979782|1|0|False|1|1
60743|4-(2H-tetrazol-5-yl)tetrazolo[1,5-a]quinoline|c1ccc2c(c1)cc(-c1nn[nH]n1)c1nnnn12|18|238.214|0.4575999999999993|97.54|7|1|0.0|1|4|4|18|0|0.5169243956162866|0.4367511008972736|2.6162615798380706|-2.0640422979782|1|0|False|1|1
60745|5-chloro-3-(1-imidazol-1-ylethyl)-1,2-benzoxazole|CC(c1noc2ccc(Cl)cc12)n1ccnc1|17|247.685|3.2870000000000026|43.85|4|0|0.1666666666666666|2|3|3|17|2|0.697993777693833|0.5043533753468479|3.252121301111563|-1.599667095886071|1|0|False|1|1
60746|7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate|NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12)c1ccccc1|24|349.77400000000006|0.7108000000000003|112.73|4|3|0.3125|4|3|1|24|6|0.6928658548844621|0.4524386866177736|3.474407477297266|0.2315686492973833|1|0|False|1|1
60747|7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12)c1ccccc1|24|349.77400000000006|0.7108000000000003|112.73|4|3|0.3125|4|3|1|24|6|0.6928658548844621|0.4524386866177736|3.474407477297266|0.2315686492973833|1|0|False|1|1
60749|4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride|Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1|18|263.2|-1.2886|110.6|7|3|0.5555555555555556|2|2|1|18|6|0.6120873727300361|0.301562663170083|3.8632725293690937|1.2986545260508495|1|0|False|1|1
60750|4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1|18|263.2|-1.2886|110.6|7|3|0.5555555555555556|2|2|1|18|6|0.6120873727300361|0.301562663170083|3.8632725293690937|1.2986545260508495|1|0|False|1|1
60752|but-2-enedioic acid;N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide|CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1|26|384.58600000000007|4.164000000000003|69.64|4|2|0.7|14|1|1|26|2|0.4725190328976435|0.4308205942882307|2.672647944998402|-0.7511705406484421|1|0|False|1|1
60753|N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide|CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1|26|384.58600000000007|4.164000000000003|69.64|4|2|0.7|14|1|1|26|2|0.4725190328976435|0.4308205942882307|2.672647944998402|-0.7511705406484421|1|0|False|1|1
60758|5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;hydrochloride|Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O|22|294.35800000000006|2.4083200000000007|53.92|3|1|0.2941176470588235|2|4|3|22|0|0.7888476665596756|0.5692713328037088|2.6215409396043388|-0.7656808572521409|1|0|False|1|1
60759|5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol|Oc1cc2c(cc1O)C1c3ccccc3CNC1CC2|20|267.32800000000003|2.6477000000000004|52.49|3|3|0.2941176470588235|0|4|2|20|4|0.6431719810523829|0.4104384317752451|3.3017332886637547|1.0663291063688949|1|0|True|1|1
60760|4-[[1-[(2R)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid|COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2|37|515.6470000000004|4.070000000000002|111.16|6|2|0.6896551724137931|12|4|1|37|2|0.2452098406434789|0.4163185477968867|3.3714585061050943|-0.2982661678276289|0|1|False|1|1
60761|N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-3H-benzimidazole-1-carboxamide|CN1C2CCC1CC(NC(=O)n1c(=O)[nH]c3ccccc31)C2|22|300.3620000000001|1.5124999999999993|70.13|4|2|0.5|1|4|2|22|4|0.8385256497435792|0.5875829177532322|3.931720677948899|-0.6221894915781363|1|0|False|1|1
60764|(2S)-N,N-dimethyl-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butan-2-amine|CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C|27|373.49300000000005|4.096100000000003|40.16|5|0|0.4545454545454545|10|2|2|27|2|0.6271258168443848|0.4776878087752953|2.842129955834304|-0.3607630857144666|1|0|False|1|1
60769|8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione|O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1|26|358.4380000000001|2.125399999999999|67.87|5|1|0.6|5|4|1|26|2|0.6450701758865461|0.5693418135591103|3.5177657932456974|-0.2913816053952345|1|0|False|1|1
60770|5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid|CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1|36|506.4350000000002|5.083300000000004|109.58|6|2|0.2608695652173913|8|4|4|36|0|0.3226435565341273|0.7521216669110417|2.834575263309455|-1.0443291253518274|0|1|False|1|1
60774|2-[(1S)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol|Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1|24|325.496|5.341420000000006|23.47|2|1|0.4545454545454545|7|2|2|24|2|0.7423399651919789|0.4228990795754969|2.647817693091195|-0.3579984258306584|0|0|False|1|1
60775|5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one|Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2|39|546.0550000000001|6.161420000000004|65.07|7|0|0.0967741935483871|2|7|6|39|0|0.1932150317183413|0.327445781942796|3.0359772577867403|-0.6073555694410411|0|1|False|1|1
60783|2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzamide;hydrochloride|NC(=O)c1cccc(Cc2cnc[nH]2)c1O|16|217.228|0.8049999999999999|92.0|3|3|0.0909090909090909|3|2|2|16|0|0.7097381923406555|0.4744135554037698|2.40963155227141|-0.19832391807115|1|0|False|1|1
60784|2-hydroxy-3-(1H-imidazol-5-ylmethyl)benzamide|NC(=O)c1cccc(Cc2cnc[nH]2)c1O|16|217.228|0.8049999999999999|92.0|3|3|0.0909090909090909|3|2|2|16|0|0.7097381923406555|0.4744135554037698|2.40963155227141|-0.19832391807115|1|0|False|1|1
60788|2-N,4-N-bis(2-methoxyethyl)pyridine-2,4-dicarboxamide|COCCNC(=O)c1ccnc(C(=O)NCCOC)c1|20|281.31199999999995|-0.1659999999999994|89.55|5|2|0.4615384615384615|8|1|1|20|0|0.6459675971459846|0.493306073108528|2.0055427184683605|-1.24083520742009|1|0|False|1|1
60789|4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol|Oc1ccc(CCCCNCC(O)c2ccc(O)c(O)c2)cc1|23|317.38500000000005|2.449300000000001|92.95|5|5|0.3333333333333333|8|2|2|23|2|0.3808434509975777|0.4017817022336467|2.566898938567748|0.4598467356409522|1|0|True|1|1
60790|6-[3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one|COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC|28|384.4320000000002|2.0748|92.81|6|3|0.2857142857142857|9|3|3|28|2|0.5230941491990696|0.6646440082130463|2.6081563848127907|-0.5832125378047488|1|0|False|1|1
60795|7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one|O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1|30|448.39400000000006|4.859300000000005|44.81|4|1|0.4347826086956521|7|4|2|30|0|0.6149801508040519|0.7711700083439383|2.3417132900326205|-1.1570876288816967|1|1|False|1|1
60796|6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole|Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21|23|324.77500000000003|2.8509|61.42|6|0|0.125|3|4|4|23|2|0.5811314334288238|0.5473840227852823|2.958035266396063|-1.7761207620603|1|0|False|1|1
60800|(2R,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide|CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO|32|477.65200000000016|3.0976|107.53000000000002|6|4|0.4347826086956521|12|2|2|32|6|0.213478728990312|0.4159577825520696|3.610284392445545|-0.4400129235301844|1|0|False|1|1
60801|(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride|CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21|19|324.44900000000007|0.612|106.32999999999998|6|2|0.6|3|2|1|19|4|0.8471269771691101|0.4536770628795318|3.906064526982511|-0.5095880354317001|1|0|False|1|1
60802|(6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide|CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21|19|324.44900000000007|0.612|106.32999999999998|6|2|0.6|3|2|1|19|4|0.8471269771691101|0.4536770628795318|3.906064526982511|-0.5095880354317001|1|0|False|1|1
60803|2-(4-methylpiperazin-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine|CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1|23|372.6870000000001|3.437800000000001|58.28|5|1|0.3333333333333333|2|3|2|23|0|0.8184083751963469|0.6892596378003555|2.456771263358449|-1.4208123183251828|1|0|False|1|1
60809|3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole|CCCCCCOc1nsnc1C1=CCCN(C)C1|19|281.425|3.2161000000000017|38.25000000000001|5|0|0.7142857142857143|7|2|1|19|0|0.7193179399301258|0.3958956087835847|2.830318593874168|-0.4859427825639263|1|0|False|1|1
60810|N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide|O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21|34|475.63300000000015|5.239400000000005|35.580000000000005|4|1|0.3214285714285714|6|5|3|34|2|0.5289956266529647|0.8060316306447564|2.8677792402654525|-1.4094646445517205|0|1|False|1|1
60812|2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine;dihydrochloride|Clc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1|22|320.8280000000001|1.9289|50.080000000000005|6|0|0.5333333333333333|6|3|2|22|0|0.7612236840859332|0.5769296201253883|2.292409984405694|-2.404827262524686|1|0|False|1|1
60813|2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine|Clc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1|22|320.8280000000001|1.9289|50.080000000000005|6|0|0.5333333333333333|6|3|2|22|0|0.7612236840859332|0.5769296201253883|2.292409984405694|-2.404827262524686|1|0|False|1|1
60816|4,6-dimethyl-2-(6-phenylhexylamino)pyrimidin-5-ol|Cc1nc(NCCCCCCc2ccccc2)nc(C)c1O|22|299.41800000000006|4.014040000000004|58.040000000000006|4|2|0.4444444444444444|8|2|2|22|0|0.7229687029663925|0.7140405490892825|2.115233247296647|-0.43677050147265|1|0|False|1|1
60819|butanedioic acid;piperidin-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone|CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1|31|421.5850000000003|4.422100000000004|36.02|4|0|0.5|6|4|2|31|0|0.6917080118589352|0.6052700392341481|2.057737549756244|-1.5314266002899066|1|1|False|1|1
60820|piperidin-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone|CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1|31|421.5850000000003|4.422100000000004|36.02|4|0|0.5|6|4|2|31|0|0.6917080118589352|0.6052700392341481|2.057737549756244|-1.5314266002899066|1|1|False|1|1
60822|calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate|CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-]|41|557.6420000000003|4.978900000000007|114.62|6|3|0.2727272727272727|12|4|4|41|4|0.2273848152878657|0.506925616807494|3.539951703694016|-0.5262708238107022|0|1|False|1|1
60823|(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid|CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O|41|558.6500000000003|6.313600000000008|111.79|5|4|0.2727272727272727|12|4|4|41|4|0.1627604393492829|0.422008177490305|3.3051871551990315|-0.4055656507214828|0|1|False|1|1
60824|(5R)-5-(methoxymethyl)-3-[4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-1,3-oxazolidin-2-one|COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1|24|349.30500000000006|2.3503000000000007|68.23|5|1|0.5333333333333333|7|2|1|24|4|0.8184335314448054|0.5702574432875609|3.1941496461892704|-0.5226711679549497|1|0|False|1|1
60825|4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one|Nc1ccn(C2CSC(CO)O2)c(=O)n1|15|229.261|-0.5941000000000001|90.37|7|2|0.5|2|2|1|15|4|0.7038615838122525|0.3378624805129178|3.806440570393778|1.4615989713898194|1|0|False|1|1
60828|6-chloro-5-fluoro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxamide|NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(F)c(Cl)cc21|22|338.747|3.3587000000000016|85.32|5|2|0.0|2|3|3|22|0|0.7024530973630412|0.7635688747008977|2.811279511032911|-1.4697317996788275|1|0|False|1|1
60832|3-[(4,7-dimethyl-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one|CCc1cc(NCc2nc3c(C)ccc(C)c3o2)c(=O)[nH]c1C|23|311.38500000000005|3.6158600000000014|70.92|4|2|0.3333333333333333|4|3|3|23|0|0.771811789221721|0.8186009231295965|2.783332801819988|-0.8387298107101392|1|0|False|1|1
60834|(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride|CNCCC(Oc1cccc2ccccc12)c1cccs1|21|297.423|4.630900000000003|21.26|3|1|0.2222222222222222|6|3|3|21|2|0.7159243797705693|0.5428798901533348|2.6165608352721232|-0.5401033311340427|1|0|False|1|1
60835|(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine|CNCCC(Oc1cccc2ccccc12)c1cccs1|21|297.423|4.630900000000003|21.26|3|1|0.2222222222222222|6|3|3|21|2|0.7159243797705693|0.5428798901533348|2.6165608352721232|-0.5401033311340427|1|0|False|1|1
60836|N-(3-acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide|CC(=O)c1cccc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c1O|30|403.47800000000007|5.248800000000005|75.63000000000001|4|2|0.2|9|3|3|30|0|0.2906835984672709|0.7906781958870113|1.9036234066201203|-0.6368181554663199|0|0|False|1|1
60839|1-(3-ethylphenyl)-1-methyl-2-naphthalen-1-ylguanidine;hydrochloride|CCc1cccc(N(C)C(N)=Nc2cccc3ccccc23)c1|23|303.40900000000005|4.484800000000003|41.62|1|1|0.15|3|3|3|23|0|0.5721248242578241|0.4005790925922673|2.2482034093374708|-1.0354668649105956|1|0|False|1|1
60840|1-(3-ethylphenyl)-1-methyl-2-naphthalen-1-ylguanidine|CCc1cccc(N(C)C(N)=Nc2cccc3ccccc23)c1|23|303.40900000000005|4.484800000000003|41.62|1|1|0.15|3|3|3|23|0|0.5721248242578241|0.4005790925922673|2.2482034093374708|-1.0354668649105956|1|0|False|1|1
60841|2-azaniumylethylazanium;(2S,3R)-3-(2-carboxylatoethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate|O=C([O-])CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)[O-]|32|456.6040000000002|2.837500000000001|100.49|6|1|0.4615384615384615|16|2|2|32|4|0.3899669981622305|0.5876346906409904|3.675456091703466|0.0230920010078375|1|0|False|1|1
60842|(2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid|O=C(O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)O|32|458.6200000000002|5.506900000000007|94.83|4|3|0.4615384615384615|16|2|2|32|4|0.2872995029524928|0.5656661138242036|3.1280172075107355|0.18052265527965|0|0|False|1|1
60846|(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid|CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C|32|435.5280000000001|4.161700000000002|112.07|5|2|0.375|10|3|3|32|2|0.4944316269245907|0.7072227007668463|2.9007694286999097|-0.8062331304240967|1|0|False|1|1
60847|[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone;methanesulfonic acid|CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1|28|379.4640000000001|2.965700000000001|73.49000000000001|5|2|0.3333333333333333|5|4|3|28|0|0.7130146030103331|0.9252332680893052|2.308788741243859|-1.5027527806024392|1|0|False|1|1
60848|[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone|CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1|28|379.4640000000001|2.965700000000001|73.49000000000001|5|2|0.3333333333333333|5|4|3|28|0|0.7130146030103331|0.9252332680893052|2.308788741243859|-1.5027527806024392|1|0|False|1|1
60849|1-[2-(4-amino-2,6-dichloroanilino)-2-oxoethyl]-4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide|NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl|41|604.5290000000001|5.266200000000004|104.69|5|3|0.3333333333333333|11|4|3|41|2|0.2045863233984322|0.6069683345913086|3.177018789817588|-1.1708423105231145|0|1|False|1|1
60853|5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;hydrate;hydrochloride|O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1|28|412.9460000000002|3.809000000000002|48.470000000000006|5|1|0.3333333333333333|4|5|3|28|0|0.7074872979003035|0.8534113248889491|2.6115062313418385|-1.5691767020752994|1|0|False|1|1
60854|5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one|O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1|28|412.9460000000002|3.809000000000002|48.470000000000006|5|1|0.3333333333333333|4|5|3|28|0|0.7074872979003035|0.8534113248889491|2.6115062313418385|-1.5691767020752994|1|0|False|1|1
60857|(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one|CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12|21|287.36299999999994|1.9229|57.36|3|2|0.4375|5|3|2|21|2|0.8831305051919812|0.61149503206123|3.0559174605822985|0.1402053479847428|1|0|False|1|1
60858|(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol|COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC|27|373.4680000000001|3.831000000000003|41.93000000000001|4|1|0.4545454545454545|7|3|2|27|2|0.8009360645240826|0.7235664468325154|2.5903924693208165|-0.7329889937638298|1|0|False|1|1
60860|2-[(3-iodophenyl)methyl]guanidine|NC(N)=NCc1cccc(I)c1|12|275.093|1.0646|64.4|1|2|0.125|2|1|1|12|0|0.4813860649128975|0.2501728515659905|2.370863239729516|-0.4826649657471333|1|0|False|1|1
60864|2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;hydrochloride|CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21|25|337.4190000000001|3.589500000000002|49.77|3|1|0.2857142857142857|5|3|2|25|0|0.9057552159605036|0.6254852460904967|2.454256219925288|0.0540234797784719|1|0|False|1|1
60865|2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid|CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21|25|337.4190000000001|3.589500000000002|49.77|3|1|0.2857142857142857|5|3|2|25|0|0.9057552159605036|0.6254852460904967|2.454256219925288|0.0540234797784719|1|0|False|1|1
60867|2-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]hydrazinylidene]propanedinitrile|CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1|21|280.291|1.36176|113.42999999999998|6|2|0.2142857142857142|3|2|1|21|2|0.6423198478718842|0.4333190967690538|3.449393627466261|-0.6947660375636568|1|0|True|1|1
60870|5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione|Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1|30|420.4900000000001|4.359620000000002|89.27000000000001|6|1|0.217391304347826|7|4|3|30|2|0.5714539019561421|0.881545589889353|2.8693906993641694|-0.70171976007707|1|1|False|1|1
60873|(3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid|COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1|33|459.5580000000002|4.8807000000000045|99.88|5|3|0.4615384615384615|11|2|2|33|4|0.442845274404938|0.5847358662562495|3.579615332399761|0.3320979050462879|1|0|False|1|1
60875|N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide;hydrochloride|CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1|23|335.4730000000001|2.0687999999999995|65.2|3|2|0.5294117647058824|5|3|2|23|0|0.879014098757541|0.6584847652312863|2.4946678203111112|-0.92516924859537|1|0|False|1|1
60876|4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline|Nc1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1|29|429.97300000000007|4.655500000000004|62.3|6|1|0.3181818181818182|8|4|3|29|4|0.4166270913599333|0.8491156455345656|3.466530369232614|-0.5966871744374206|1|1|False|1|1
60877|4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one|Nc1nc(=O)n(C2CSC(CO)O2)cc1F|16|247.251|-0.4550000000000003|90.37|7|2|0.5|2|2|1|16|4|0.7349748054075844|0.3453875663184652|3.8873632196454855|0.6995396761378563|1|0|False|1|1
60878|4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]benzoic acid;methanesulfonic acid|CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1|30|424.52200000000016|4.744400000000003|92.42|5|2|0.2608695652173913|10|3|3|30|0|0.458535897261046|0.7315651569757388|2.6133895078513127|-0.8572436128814602|1|0|False|1|1
60879|4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]benzoic acid|CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1|30|424.52200000000016|4.744400000000003|92.42|5|2|0.2608695652173913|10|3|3|30|0|0.458535897261046|0.7315651569757388|2.6133895078513127|-0.8572436128814602|1|0|False|1|1
60880|1-(4-chlorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine|CC1(C)Oc2ccc(C#N)cc2C(N=C(NC#N)Nc2ccc(Cl)cc2)C1O|28|395.8500000000001|3.323460000000001|113.46|5|3|0.25|2|3|2|28|4|0.310877540370263|0.627507837272973|3.6118387494224313|-0.4065911723111895|1|0|False|1|1
60890|4,4-diphenyl-1-(propan-2-ylamino)butan-2-ol|CC(C)NCC(O)CC(c1ccccc1)c1ccccc1|21|283.415|3.5675000000000026|32.26|2|2|0.3684210526315789|7|2|2|21|2|0.8139770576722458|0.4403940065433023|2.428712075966912|0.0343832328691999|1|0|False|1|1
60891|[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone|COc1cc2nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc(N)c2cc1OC|30|431.4780000000003|1.2964999999999998|132.73|11|1|0.3888888888888889|5|4|3|30|0|0.5859329018557003|0.4429807798059838|2.689079100611496|-1.3705795975558668|0|0|False|1|1
60896|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide|Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1|19|278.337|1.4764399999999998|97.97|5|2|0.1666666666666666|3|2|2|19|0|0.8285267006028038|0.6761732893436402|2.03800841098014|-1.5627150313015|1|0|False|1|1
60905|1-(1-aminopentylidene)-3-(4-chlorophenyl)urea|CCCCC(N)=NC(=O)Nc1ccc(Cl)cc1|17|253.73300000000003|3.4193000000000007|67.47999999999999|1|2|0.3333333333333333|4|1|1|17|0|0.6377346136508891|0.2887966693492643|2.191284257781636|-1.2700020210176648|1|0|False|1|1
60908|sodium;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide|Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C|24|365.8420000000001|2.714120000000001|92.5|4|2|0.1875|2|3|2|24|2|0.8553020577996141|0.6775360112668245|3.0508712595247616|-1.1764584383272294|1|0|False|1|1
60918|1-[(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine|CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12|22|301.3940000000001|2.6049|87.79|3|3|0.375|7|2|2|22|0|0.3177703188659663|0.5857408331767413|2.5762464341098337|-0.4860079130619182|1|0|False|1|1
60919|2,4-dimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one|Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2|31|411.46900000000016|3.4199400000000013|100.55|6|1|0.217391304347826|4|5|4|31|0|0.5522261019745442|0.7376805160182974|2.5596744728331675|-1.1102943013244453|1|0|False|1|1
60921|3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carboxamide|CCc1nc(C2CC2)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1|38|611.44|5.907300000000004|120.22|6|2|0.28|8|5|4|38|0|0.2569454069092093|0.6909242427757954|3.0841730970643386|-0.9466775269110554|0|1|False|1|1
60923|3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid|CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12|41|587.1850000000001|9.0141|64.35|5|1|0.2941176470588235|9|5|5|41|0|0.1745457529988702|0.5462773197673839|2.811433979767793|-0.5643351451233268|0|1|False|1|1
60925|methanesulfonic acid;N-[2-[4-[4-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide|CC(C)Nc1ccnc(N2CCN(C(=O)c3cc4cc(NS(C)(=O)=O)ccc4[nH]3)CC2)c1|32|456.5720000000001|2.7171000000000003|110.43|6|3|0.3636363636363636|6|4|3|32|0|0.5260863337385334|0.7849383937725847|2.5677955885497834|-1.884718350151775|1|0|False|1|1
60926|N-[2-[4-[4-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide|CC(C)Nc1ccnc(N2CCN(C(=O)c3cc4cc(NS(C)(=O)=O)ccc4[nH]3)CC2)c1|32|456.5720000000001|2.7171000000000003|110.43|6|3|0.3636363636363636|6|4|3|32|0|0.5260863337385334|0.7849383937725847|2.5677955885497834|-1.884718350151775|1|0|False|1|1
60931|1-cyclohexyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-4-oxoquinoline-3-carboxamide|CN1C2CCC1CC(NC(=O)c1cn(C3CCCCC3)c3ccccc3c1=O)C2|29|393.5310000000002|3.8617000000000026|54.34|4|1|0.5833333333333334|3|5|2|29|4|0.8614688515627221|0.7211809972645792|3.818604000525125|-0.533419666022693|1|0|False|1|1
60932|3-phenyl-1-(6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-ylmethyl)pyrrolidine|c1ccc(C2CCN(CC3CCCc4c3ccc3c4OCO3)C2)cc1|25|335.4470000000001|4.324700000000004|21.700000000000003|3|0|0.4545454545454545|3|5|2|25|4|0.8334500141436438|0.3969736502281394|3.153711435019252|-0.000773845174624|1|0|False|1|1
60933|[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;dihydrate|Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1|18|279.189|-1.6618000000000002|147.89999999999998|7|4|0.5|6|1|1|18|2|0.4519712842889871|0.2533086108451154|3.5238588815266585|0.3295416812852945|1|0|False|1|1
60937|[(4-chlorophenyl)sulfanyl-phosphonomethyl]phosphonic acid|O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O|17|318.61100000000005|2.0711000000000013|115.06|3|4|0.1428571428571428|4|1|1|17|0|0.4959187141654929|0.299991350855617|3.0107921063160816|-0.7826754695244645|1|0|False|1|1
60938|1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione;dihydrochloride|CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1|32|457.9620000000003|3.2257000000000025|72.6|6|0|0.4347826086956521|8|4|2|32|0|0.3455011334342721|0.6628340032690276|2.676934150422694|-1.3751159938371595|1|0|False|1|1
60939|1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione|CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1|32|457.9620000000003|3.2257000000000025|72.6|6|0|0.4347826086956521|8|4|2|32|0|0.3455011334342721|0.6628340032690276|2.676934150422694|-1.3751159938371595|1|0|False|1|1
60941|2-(carboxyamino)-3-[1-(2-hydroxyphenyl)ethenylsulfanyl]propanoic acid|C=C(SCC(NC(=O)O)C(=O)O)c1ccccc1O|19|283.305|1.8169|106.86|4|4|0.1666666666666666|6|1|1|19|2|0.6341121278660081|0.3520402388547892|3.093899525756094|0.3748934628561632|1|0|False|1|1
60943|(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide|COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3C(O)(c3ccccc3Cl)C2C(=O)N2CCCC2C(N)=O)cc1OC|41|620.5110000000002|3.300300000000002|139.46999999999997|7|2|0.2857142857142857|7|5|3|41|6|0.4134001419677538|0.6741871375524668|3.7099974412856778|-0.4566100548036121|0|0|False|1|1
60945|3-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]pyridin-2-yl]methylsulfanylmethyl]benzoic acid|COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2C=CC(=O)O)cc1|40|563.7160000000003|7.281700000000009|105.95|6|2|0.34375|18|3|3|40|0|0.1228293130474056|0.6309382397704247|2.665069425713096|-0.3227470267572824|0|0|False|1|1
60946|(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrate;hydrochloride|CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O|30|440.6060000000003|2.9505|104.73|5|3|0.6818181818181818|14|2|1|30|2|0.3843022048921749|0.4028606445168592|2.8267285968702183|-0.3861420874187433|1|0|False|1|1
60947|(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid|CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O|30|440.6060000000003|2.9505|104.73|5|3|0.6818181818181818|14|2|1|30|2|0.3843022048921749|0.4028606445168592|2.8267285968702183|-0.3861420874187433|1|0|False|1|1
60948|5-(methanesulfonamido)-1H-indole-2-carboxylic acid|CS(=O)(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1|17|254.267|1.2376|99.26|3|3|0.1|3|2|2|17|0|0.766772321812291|0.4919154760212906|2.1368391570913925|-1.266012651943547|1|0|False|1|1
60949|8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione|CCCn1c(=O)c2[nH]c(C3CCC(=O)C3)nc2n(CCC)c1=O|23|318.37700000000007|1.5429|89.75|6|1|0.625|5|3|2|23|2|0.9052709756374164|0.713854708547649|3.183792122739346|-0.4440164601466652|1|0|False|1|1
60951|2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid|CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1|41|586.1970000000001|8.948000000000002|70.42|4|2|0.3142857142857143|12|5|4|41|2|0.1735643864602374|0.5661133000294819|3.525747958310263|-0.213951371289617|0|1|False|1|1
60955|(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione;dihydrochloride|CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3|38|518.5700000000004|1.5981999999999998|106.36|10|1|0.4642857142857143|3|7|3|38|2|0.4049308698269103|0.4815054497413559|3.600123018046127|0.3178114034519581|0|0|False|1|1
60956|(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione|CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3|38|518.5700000000004|1.5981999999999998|106.36|10|1|0.4642857142857143|3|7|3|38|2|0.4049308698269103|0.4815054497413559|3.600123018046127|0.3178114034519581|0|0|False|1|1
60961|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O|19|267.245|-1.9800000000000009|139.54000000000002|9|4|0.5|2|3|2|19|8|0.4905198676792232|0.2361727034570229|3.531309588134912|1.3138998457117157|1|0|False|1|1
60974|2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid|CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1|29|405.9690000000001|6.562600000000006|12.47|2|0|0.2307692307692307|9|3|3|29|0|0.3734283215865669|0.3109265100639053|2.134927009433314|-0.6731185874458241|0|0|False|1|1
60975|1-naphthalen-2-yl-2-(propan-2-ylamino)ethanol;hydrochloride|CC(C)NCC(O)c1ccc2ccccc2c1|17|229.323|2.871200000000001|32.26|2|2|0.3333333333333333|4|2|2|17|2|0.8446052195209153|0.4011018912576319|2.271278306606068|-0.2115259568247823|1|0|False|1|1
60988|2-aminobenzene-1,4-disulfonic acid|Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O|15|253.257|-0.2377999999999998|134.76|5|3|0.0|2|1|1|15|0|0.4886438952491628|0.3447541757299885|2.2378343333788155|-0.7355421254576466|1|0|False|1|1
60996|2-amino-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid|Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O|23|357.3690000000001|2.1776|159.48|7|3|0.0|4|2|2|23|0|0.4291454668730406|0.5021713545246261|2.559849946671104|-0.6897620329735522|1|0|True|1|1
61003|1-(4-methoxyphenyl)-4-methylpent-1-en-3-one|COc1ccc(C=CC(=O)C(C)C)cc1|15|204.269|2.9335000000000013|26.3|2|0|0.3076923076923077|4|1|1|15|0|0.7047356405823231|0.2184731836100374|1.9233627623311216|0.2734244436667599|1|0|False|1|1
61042|1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione|Cc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1|36|474.6040000000003|7.799720000000007|58.2|4|2|0.1875|4|5|4|36|0|0.2789505504165648|0.769810906961659|2.368310493221333|-0.3035318829462166|0|1|True|1|1
61044|zinc;2,3,4,5,6-pentachlorobenzenethiolate|[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|12|281.398|4.8594|0.0|1|0|0.0|0|1|1|12|0|0.3716378694837445|0.1947074761230362|3.4354589451658697|-0.22050170939835|1|0|False|1|1
61046|2-methoxy-1-phenylmethoxy-4-prop-1-enylbenzene|CC=Cc1ccc(OCc2ccccc2)c(OC)c1|19|254.329|4.307300000000003|18.46|2|0|0.1764705882352941|5|2|2|19|0|0.791311114301463|0.310184964596745|1.6959888036643758|0.0056459332371789|1|0|False|1|1
61053|N-(4-ethoxyphenyl)-3-oxobutanamide|CCOc1ccc(NC(=O)CC(C)=O)cc1|16|221.256|2.0029|55.4|3|1|0.3333333333333333|5|1|1|16|0|0.7735731813599981|0.3957340012371207|1.6225719019217593|-1.21446375560855|1|0|False|1|1
61066|(1R,9S,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene|COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3|20|271.404|3.383400000000002|12.47|2|0|0.6666666666666666|1|4|1|20|6|0.7761322150181271|0.1635600124976935|3.989891419892393|1.1460822180825798|1|0|False|1|1
61090|1-isocyanato-4-[(4-isocyanato-3-methylphenyl)methyl]-2-methylbenzene|Cc1cc(Cc2ccc(N=C=O)c(C)c2)ccc1N=C=O|21|278.31100000000004|3.828840000000003|58.86|4|0|0.1764705882352941|4|2|2|21|0|0.6300381727851454|0.5806945182623856|2.910135928124477|-0.4258101690989904|1|0|False|1|1
61117|(1R,9S,10R)-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol|Oc1ccc2c(c1)C13CCCCC1C(C2)N(CCc1ccccc1)CC3|26|347.502|4.693300000000003|23.47|2|1|0.5|3|5|2|26|6|0.870290802525523|0.3976291389438796|3.961816509465666|0.7965873558391537|1|0|False|1|1
61127|3,4,5,6-tetrabromobenzene-1,2-diol|Oc1c(O)c(Br)c(Br)c(Br)c1Br|12|425.696|4.147800000000001|40.46|2|2|0.0|0|1|1|12|0|0.3724131541905192|0.2842907349973386|2.764635868242792|0.7791510055687585|1|0|True|1|1
61152|4-bromo-1,2-dinitrobenzene|O=[N+]([O-])c1ccc(Br)cc1[N+](=O)[O-]|13|247.004|2.265500000000001|86.28|4|0|0.0|2|1|1|13|0|0.5918783213250876|0.3523829904096871|2.136952419692083|-1.1108695257311536|1|0|False|1|1
61154|N,N-dibutylaniline|CCCCN(CCCC)c1ccccc1|15|205.345|4.093200000000004|3.24|1|0|0.5714285714285714|7|1|1|15|0|0.6476801885136811|0.2366987208799534|1.7063667502887103|-0.9877037731704598|1|0|False|1|1
61158|4,6-dinitrobenzene-1,3-diol|O=[N+]([O-])c1cc([N+](=O)[O-])c(O)cc1O|14|200.106|0.9141999999999996|126.74|6|2|0.0|2|1|1|14|0|0.5390710477095539|0.3534005941638551|2.3929613549229085|-0.4080640704359287|1|0|False|1|1
61190|2,3,4,6-tetranitrophenol|O=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1O|19|274.101|1.0249999999999997|192.79|9|1|0.0|4|1|1|19|0|0.6151817181331375|0.2383932472215513|2.746303751216825|-0.3889343257938947|0|0|False|1|1
61205|5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine|Nc1nnc(-c2ccc([N+](=O)[O-])o2)s1|14|212.19|1.2884999999999998|108.08|7|1|0.0|2|2|2|14|0|0.5929925296077767|0.4672102868427329|2.736326739538292|-2.1228581298784284|1|0|False|1|1
61213|1-chloro-4-nitro-2-(trifluoromethyl)benzene|O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1|14|225.553|3.2670000000000003|43.14|2|0|0.1428571428571428|1|1|1|14|0|0.5437747881122968|0.2067243821039115|1.9440382779998304|-2.0902913773803573|1|0|False|1|1
61214|[hydroxymethyl-[6-[2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-yl]amino]methanol|O=[N+]([O-])c1ccc(C=Cc2cnc(N(CO)CO)nn2)o1|21|293.239|0.2491999999999997|138.65|9|2|0.1818181818181818|6|2|2|21|0|0.4353863458409512|0.4237333236122781|3.395333320562548|-1.0223754831165237|1|0|False|1|1
61273|3,5-dichloro-2,4,6-trifluoropyridine|Fc1nc(F)c(Cl)c(F)c1Cl|11|201.962|2.8057|12.89|1|0|0.0|0|1|1|11|0|0.5890109660749493|0.1219314163231963|2.9234289077258016|-0.8909623363129|1|0|False|1|1
61285|N-butyl-4-methylbenzenesulfonamide|CCCCNS(=O)(=O)c1ccc(C)cc1|15|227.329|2.0734200000000005|46.17|2|1|0.4545454545454545|5|1|1|15|0|0.7827136099524717|0.3112274345391352|1.5704175465712709|-1.6154017678430534|1|0|False|1|1
61305|N-(28-benzamido-6,13,19,26-tetraoxo-16-azaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.020,25]nonacosa-1(29),2,4,7,9,11,14,17,20,22,24,27-dodecaen-4-yl)benzamide|O=C(Nc1cc2c3cc(NC(=O)c4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c2c(=O)c3ccccc3c(=O)c12)c1ccccc1|51|665.6610000000003|6.754900000000005|142.26999999999998|6|3|0.0|4|9|9|51|0|0.1775613917765867|0.6265399854517167|2.7889510905214223|-0.1480505774094666|0|1|True|1|1
61308|[6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;chloride|CCOC(=O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12|35|471.6210000000003|6.039500000000007|45.690000000000005|4|0|0.3333333333333333|8|4|2|35|0|0.1785574350275684|0.6306231893708292|2.834325251600516|-0.3498606197434057|0|1|False|1|1
61309|[6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium|CCOC(=O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12|35|471.6210000000003|6.039500000000007|45.690000000000005|4|0|0.3333333333333333|8|4|2|35|0|0.1785574350275684|0.6306231893708292|2.834325251600516|-0.3498606197434057|0|1|False|1|1
61322|4,8-dimethylfuro[2,3-h]chromen-2-one|Cc1cc2c(ccc3c(C)cc(=O)oc32)o1|16|214.22|3.1560400000000017|43.35|3|0|0.1538461538461538|0|3|3|16|0|0.5396941718840865|0.3731338537748851|2.3674007830406385|0.4789378358935|1|0|False|1|1
61332|1-isocyanato-4-(4-isocyanatophenoxy)benzene|O=C=Nc1ccc(Oc2ccc(N=C=O)cc2)cc1|19|252.229|3.4135000000000018|68.09|5|0|0.0|4|2|2|19|0|0.6180530694025962|0.5969342077697244|2.555336495972069|-0.4858561300081053|1|0|False|1|1
61335|4-octyl-N-phenylaniline|CCCCCCCCc1ccc(Nc2ccccc2)cc1|21|281.44300000000004|6.333200000000006|12.03|1|1|0.4|9|2|2|21|0|0.529204919142258|0.2492942380072503|1.5500215360649232|-0.3308752441188238|0|0|False|1|1
61336|(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene|CC1(C)Nc2cccc3c(N=Nc4ccc(N=Nc5ccccc5)c5ccccc45)ccc(c23)N1|35|456.5530000000001|9.397299999999998|73.5|6|2|0.1034482758620689|4|6|5|35|0|0.2643105537272032|0.6040744627849494|3.061676721489849|-0.2770292659155143|0|1|True|1|1
61343|triphenylsulfanium;chloride|c1ccc([S+](c2ccccc2)c2ccccc2)cc1|19|263.385|4.782000000000004|0.0|0|0|0.0|3|3|3|19|0|0.5963974342145791|0.3236827845893055|1.9367524725783087|0.0041714990070473|1|0|False|1|1
61344|triphenylsulfanium|c1ccc([S+](c2ccccc2)c2ccccc2)cc1|19|263.385|4.782000000000004|0.0|0|0|0.0|3|3|3|19|0|0.5963974342145791|0.3236827845893055|1.9367524725783087|0.0041714990070473|1|0|False|1|1
61349|disodium;5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate|CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)cc1|35|520.5010000000003|2.6858000000000004|217.55|11|3|0.1|6|3|3|35|0|0.320716575905357|0.2936597223520163|3.364207188812241|-0.7644611853153686|0|0|True|1|1
61356|3-triphenylphosphaniumylpropanoate|O=C([O-])CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1|24|334.3550000000001|2.1205|40.13|2|0|0.0952380952380952|6|3|3|24|0|0.6480331931851063|0.4417849648060678|2.6953514853087004|-0.0290902738365416|1|0|False|1|1
61357|2-carboxyethyl(triphenyl)phosphanium|O=C(O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1|24|335.3630000000001|3.4552000000000023|37.3|1|1|0.0952380952380952|6|3|3|24|0|0.7006913502621924|0.4371972142949073|2.3473719248691403|0.1416808844018333|1|0|False|1|1
61369|2-(2,2-dimethylpropanoyl)-3-hydroxyinden-1-one|CC(C)(C)C(=O)C1=C(O)c2ccccc2C1=O|17|230.263|2.7672000000000008|54.37|3|1|0.2857142857142857|1|2|1|17|0|0.754566517231707|0.3205184033361539|2.335438889532864|0.1300911572254235|1|0|True|1|1
61374|2-[(4-nonylphenoxy)methyl]oxirane|CCCCCCCCCc1ccc(OCC2CO2)cc1|20|276.42|4.757300000000004|21.76|2|0|0.6666666666666666|11|2|1|20|2|0.4292525954462936|0.1745049718129339|2.2609443305017773|0.174915105437785|1|0|False|1|1
61377|2-[3-(2-methylanilino)-6-(2-methyl-4-sulfophenyl)iminoxanthen-9-yl]benzoic acid|Cc1cc(S(=O)(=O)O)ccc1N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(Nc4ccccc4C)cc3oc-2c1|43|590.6570000000002|7.742340000000006|129.20000000000002|6|3|0.0588235294117647|6|6|4|43|0|0.1336160719145673|0.6302306694804845|2.9135395718688653|-0.7367171306470163|0|1|False|1|1
61378|1-nitro-2-[2-(2-nitrophenyl)ethenyl]benzene|O=[N+]([O-])c1ccccc1C=Cc1ccccc1[N+](=O)[O-]|20|270.244|3.673400000000002|86.28|4|0|0.0|4|2|2|20|0|0.481452431688981|0.5882995702840615|2.049261949237593|-0.7136581663198499|1|0|False|1|1
61388|trisodium;8-hydroxypyrene-1,3,6-trisulfonate|O=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34|29|455.4230000000002|1.0019000000000002|191.83|10|1|0.0|3|4|4|29|0|0.3439892717505988|0.3248847386915715|3.51797115174404|0.001548862799731|1|0|False|1|1
61389|8-hydroxypyrene-1,3,6-trisulfonic acid|O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34|29|458.4470000000002|2.0297|183.34|7|4|0.0|3|4|4|29|0|0.2615385071699284|0.3532899579134448|2.6247818987944527|0.074257462330662|1|0|False|1|1
61391|4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid|CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccccc1|25|358.379|2.808300000000001|111.76|6|1|0.125|4|3|2|25|2|0.6687011750235438|0.7069206589543036|3.0119488125905063|-1.0240997229869362|1|0|True|1|1
61393|2,5-dichloro-4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonic acid|CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1N=Nc1ccccc1|27|427.2690000000001|4.115100000000003|111.76|6|1|0.125|4|3|2|27|2|0.5844767267584304|0.7472692325850949|3.3090643757927243|-0.9178207455607928|1|0|True|1|1
61394|1-aminopropan-2-ol;2-(2,4-dichlorophenoxy)acetic acid|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
61395|2-(2,4-dichlorophenoxy)acetic acid;morpholine|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
61396|N-ethyl-1-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-amine|CCNc1ccc2ccccc2c1N=Nc1ccc(N=Nc2ccccc2)cc1|29|379.467|8.102400000000005|61.47|5|1|0.0833333333333333|6|4|4|29|0|0.3378922646498946|0.7787403194386133|2.5548806639183628|-0.5528882125462068|0|0|True|1|1
61397|N,N-dimethylmethanamine;2-(2,4,5-trichlorophenoxy)acetic acid|O=C(O)COc1cc(Cl)c(Cl)cc1Cl|14|255.484|3.1102000000000007|46.53|2|1|0.125|3|1|1|14|0|0.8442550207983773|0.3003569667628127|1.831146282157836|-1.0773433130017642|1|0|False|1|1
61398|[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;octadecanoate|CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|33|443.5670000000002|5.561000000000005|56.690000000000005|3|1|0.2857142857142857|7|4|2|33|0|0.300056169472732|0.7009887831293303|2.812956181874547|-0.2541859055318089|0|1|False|1|1
61403|2-(1-propoxyethoxy)ethylbenzene|CCCOC(C)OCCc1ccccc1|15|208.301|3.0183000000000018|18.46|2|0|0.5384615384615384|7|1|1|15|2|0.6411948451711168|0.209530063302307|2.412298085966567|0.0620639512338133|1|0|False|1|1
61421|disodium;4-dodecyl-2-(4-sulfonatophenoxy)benzenesulfonate|CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(Oc2ccc(S(=O)(=O)[O-])cc2)c1|33|496.6470000000002|5.750500000000006|123.63|7|0|0.5|15|2|2|33|0|0.2269949758508706|0.4200014680551965|2.8026699751640063|-0.2692864316419545|0|0|False|1|1
61422|4-dodecyl-2-(4-sulfophenoxy)benzenesulfonic acid|CCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccc(S(=O)(=O)O)cc2)c1|33|498.6630000000002|6.435700000000006|117.97|5|2|0.5|15|2|2|33|0|0.2142934596188145|0.6166523914622765|2.329667299578721|-0.2156131677557424|0|0|False|1|1
61484|N-(2-ethylhexyl)aniline|CCCCC(CC)CNc1ccccc1|15|205.34500000000003|4.314900000000003|12.03|1|1|0.5714285714285714|7|1|1|15|2|0.6989088219141613|0.1903386453845616|2.229515975054224|-0.1050316885557933|1|0|False|1|1
61498|sodium;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol|Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O|17|269.127|3.9954000000000014|40.46|2|2|0.0769230769230769|2|2|2|17|0|0.8647127178367139|0.3911919156485091|1.975458071202258|-0.0434066259023235|1|0|False|1|1
61529|2-chloro-6-phenylphenol|Oc1c(Cl)cccc1-c1ccccc1|14|204.656|3.712600000000002|20.23|1|1|0.0|1|2|2|14|0|0.7509633308761205|0.2380237769118756|1.5780152010767523|-0.1102999018210784|1|0|False|1|1
61557|3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile;chloride|CN(CCC#N)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1|26|344.4820000000001|4.755880000000005|30.04|2|0|0.3043478260869565|5|3|2|26|0|0.7323662800845075|0.3801111968690914|2.7390309647007527|-0.4544520059333807|1|0|True|1|1
61558|3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile|CN(CCC#N)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1|26|344.4820000000001|4.755880000000005|30.04|2|0|0.3043478260869565|5|3|2|26|0|0.7323662800845075|0.3801111968690914|2.7390309647007527|-0.4544520059333807|1|0|True|1|1
61559|N-(4-chloro-2,5-dimethoxyphenyl)-2-[[2,5-dimethoxy-4-(phenylsulfamoyl)phenyl]diazenyl]-3-oxobutanamide|COc1cc(NC(=O)C(N=Nc2cc(OC)c(S(=O)(=O)Nc3ccccc3)cc2OC)C(C)=O)c(OC)cc1Cl|40|591.0420000000001|4.855200000000004|153.98|10|2|0.2307692307692307|12|3|3|40|2|0.2239228412577932|0.3419236320098611|3.2261751174898583|-1.099941802523612|0|0|True|1|1
61579|2,3,5,6-tetrachloro-4-methylsulfonylpyridine|CS(=O)(=O)c1c(Cl)c(Cl)nc(Cl)c1Cl|14|294.97400000000005|3.098700000000001|47.03|3|0|0.1666666666666666|1|1|1|14|0|0.7478646326712904|0.2783977317676431|2.8797979483295|-1.146975658656043|1|0|False|1|1
61585|1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone|CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C|18|244.378|4.410500000000004|17.07|1|0|0.5882352941176471|1|2|1|18|0|0.6686858427701446|0.1423338827254794|2.544331956270147|0.38868115608275|1|0|False|1|1
61597|N-(4-ethoxyphenyl)-1-(5-nitrofuran-2-yl)methanimine|CCOc1ccc(N=Cc2ccc([N+](=O)[O-])o2)cc1|19|260.249|3.337100000000002|77.87|5|0|0.1538461538461538|5|2|2|19|0|0.4689267365245405|0.6205399081046655|2.32198227685785|-1.744681131591569|1|0|False|1|1
61637|2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide|COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O|27|390.7830000000001|3.9368000000000025|123.26|7|1|0.1764705882352941|7|2|2|27|2|0.3316691051449108|0.65103741155355|2.952866454794803|-1.135473872006389|1|0|True|1|1
61719|1,4-bis(propan-2-ylamino)anthracene-9,10-dione|CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O|24|322.408|4.1026000000000025|58.2|4|2|0.3|4|3|2|24|0|0.7589813863806392|0.7340415229003132|2.295918118675333|-0.1218907303916791|1|0|True|1|1
61737|butan-1-amine;4-dodecylbenzenesulfonic acid|CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1|22|326.502|5.3967000000000045|54.370000000000005|2|1|0.6666666666666666|12|1|1|22|0|0.4132818263562126|0.2724733284355053|1.8229245978815456|-0.0910106107106454|0|0|False|1|1
61759|dichloro(phenylsulfanyl)phosphane|ClP(Cl)Sc1ccccc1|10|211.05300000000005|4.483200000000001|0.0|1|0|0.0|2|1|1|10|0|0.6493230881772581|0.202643862779571|2.992514421620568|-0.7072784176387101|1|0|False|1|1
61785|disodium;4-[[5-ethoxycarbonyl-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonate|CCOC(=O)c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])c2ccccc12|37|544.5230000000003|2.719100000000001|203.21|12|1|0.0909090909090909|7|4|4|37|0|0.2059435844833824|0.3010476081214061|3.4240679853436777|-1.0188902691957165|0|0|True|1|1
61786|4-[[5-ethoxycarbonyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid|CCOC(=O)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)O)c2ccccc12|37|546.5390000000002|3.404300000000002|197.55|10|3|0.0909090909090909|7|4|4|37|0|0.1765520049653365|0.324174429477694|2.9836068993708267|-0.9741489417240946|0|0|True|1|1
61789|lead(2+);2,4,6-trinitrobenzene-1,3-diolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1[O-]|17|243.087|-0.4416000000000004|175.54000000000002|8|0|0.0|3|1|1|17|0|0.5058280849308572|0.2154092250200204|3.7094361703915393|-0.653279531653647|0|0|False|1|1
61791|4-[4-(2-oxo-3-propanoylbenzimidazol-1-yl)piperidin-1-yl]-2,2-diphenylbutanenitrile|CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21|37|492.62300000000016|5.3900800000000055|71.03|6|0|0.3225806451612903|7|5|4|37|0|0.3468122376929264|0.6729670033877225|2.750676024418404|-0.6902750164084541|0|1|False|1|1
61815|strontium;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate|Cc1c(Cl)cc(N=Nc2c([O-])c(C(=O)[O-])cc3ccccc23)cc1S(=O)(=O)O|28|418.8140000000001|2.9008200000000004|142.27999999999997|7|1|0.0555555555555555|4|3|3|28|0|0.5093537144405643|0.6680708898835921|3.3522091640958616|-0.6793379456318178|1|0|True|1|1
61816|4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid|Cc1c(Cl)cc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1S(=O)(=O)O|28|420.8300000000001|4.867520000000003|136.61999999999998|6|3|0.0555555555555555|4|3|3|28|0|0.4065099755850349|0.7058419872282358|2.776976168144444|-0.4313140960100607|1|0|True|1|1
61817|aluminum;6-oxido-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate|O=S(=O)([O-])c1ccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1|27|405.3890000000001|2.1370000000000005|162.18|9|0|0.0|4|3|3|27|0|0.4738904571219548|0.4004716123032812|3.5846698287818883|-0.5642945754805592|1|0|True|1|1
61842|aluminum;2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid|O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21|28|422.3960000000001|1.6840000000000002|174.19|7|4|0.0|3|4|3|28|0|0.4610998813938984|0.403686128267592|2.95837900215254|0.0289517573132571|1|0|False|1|1
61867|1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;hydrate|O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1|17|238.159|0.0734999999999999|118.05|6|1|0.125|3|2|1|17|0|0.3457478460298999|0.3926900704851439|2.937780493460851|-1.4503068697187065|1|0|False|1|1
61881|formaldehyde;4-nonylphenol;oxirane|CCCCCCCCCc1ccc(O)cc1|16|220.356|4.685300000000005|20.23|1|1|0.6|8|1|1|16|0|0.6302981060564836|0.209211222348528|1.571512020498833|0.5009169195522938|1|0|False|1|1
61904|3-(4-chloro-2-methylphenoxy)propanoic acid;N-methylmethanamine|Cc1cc(Cl)ccc1OCCC(=O)O|14|214.648|2.50192|46.53|2|1|0.3|4|1|1|14|0|0.8378739820694021|0.3019245395699766|1.673121881238698|-1.00787130991775|1|0|False|1|1
61905|3-(4-chloro-2-methylphenoxy)propanoic acid|Cc1cc(Cl)ccc1OCCC(=O)O|14|214.648|2.50192|46.53|2|1|0.3|4|1|1|14|0|0.8378739820694021|0.3019245395699766|1.673121881238698|-1.00787130991775|1|0|False|1|1
61909|2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol|CC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1|23|316.39700000000005|2.754700000000001|58.92|4|2|0.3684210526315789|8|2|2|23|0|0.7860617497183323|0.724046229432628|1.99330284989691|-0.1946695835786478|1|0|False|1|1
61916|3-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide|CC(C)(C)c1cc(CCC(=O)NNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O|40|552.8000000000004|7.000600000000009|98.66|4|4|0.5882352941176471|6|2|2|40|0|0.290027301483488|0.5786943899475969|2.653639681188336|-0.2166366398923625|0|0|False|1|1
61923|2-(2,4-dichlorophenoxy)acetic acid;N,N-di(propan-2-yl)propan-2-amine|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
61937|tetrapotassium;1,5-dichloro-4,6-dioxo-1,3,5-triazin-2-olate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione|O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl|12|232.41|-0.8226|66.0|6|0|0.0|0|1|1|12|0|0.58673601434942|0.2804894449271626|3.6835312528581774|-0.02022400798415|1|0|False|1|1
61949|4-amino-3,5,6-trichloropyridine-2-carboxylic acid;N,N-diethylethanamine|Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl|13|241.461|2.3222|76.21|3|2|0.0|1|1|1|13|0|0.7398768931583034|0.3412647041431099|2.467544645113721|-0.7814041881855001|1|0|False|1|1
61957|2-(2,4-dichlorophenoxy)acetic acid;heptan-1-amine|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
61966|formaldehyde;2-methyloxirane;4-nonylphenol|CCCCCCCCCc1ccc(O)cc1|16|220.356|4.685300000000005|20.23|1|1|0.6|8|1|1|16|0|0.6302981060564836|0.209211222348528|1.571512020498833|0.5009169195522938|1|0|False|1|1
61972|1,3-dibromo-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]-2-prop-2-enoxybenzene|C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br|27|624.0050000000001|8.192100000000003|18.46|2|0|0.238095238095238|8|2|2|27|0|0.2761940800015278|0.3236834252805154|2.8934614729023007|-0.0959752649723296|0|0|False|1|1
61994|4-(4-amino-3-methylphenyl)-2-methylaniline;dihydrofluoride|Cc1cc(-c2ccc(N)c(C)c2)ccc1N|16|212.296|3.1348400000000005|52.04|2|2|0.1428571428571428|1|2|2|16|0|0.7133911900621517|0.3646441374674735|1.881542181642038|-0.3377230507227249|1|0|False|1|1
61996|N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide|CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C|26|350.50600000000003|4.382700000000004|23.550000000000004|2|0|0.4347826086956521|6|3|2|26|4|0.77162246735794|0.3644860422203015|2.889397380613961|-0.7582101137517768|1|0|False|1|1
61999|2-(2,2-diphenylacetyl)-3-hydroxyinden-1-one|O=C1C(C(=O)C(c2ccccc2)c2ccccc2)=C(O)c2ccccc21|26|340.37800000000004|4.553200000000003|54.370000000000005|3|1|0.0434782608695652|4|4|3|26|0|0.7088191497736577|0.6886480207168245|2.1600596433098147|0.0402932041551923|1|0|True|1|1
62011|2-[2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol|CC(C)c1ccc2c(c1)CCC1C(C)(CN(CCOCCO)CCOCCO)CCCC21C|33|461.6870000000004|4.140100000000003|62.16000000000001|5|2|0.7857142857142857|13|3|1|33|6|0.4324563947194799|0.4586745959174293|3.935741976318722|0.815620114310009|1|0|False|1|1
62033|[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;2-ethylhexanoic acid|CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C|21|285.475|4.779000000000004|26.02|1|1|0.7|2|3|1|21|6|0.831221364725606|0.2088419724415974|3.5713656773902507|1.7060302209865614|1|0|False|1|1
62034|[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine|CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C|21|285.475|4.779000000000004|26.02|1|1|0.7|2|3|1|21|6|0.831221364725606|0.2088419724415974|3.5713656773902507|1.7060302209865614|1|0|False|1|1
62035|2-aminoethanol;3,6-dichloro-2-methoxybenzoic acid|COc1c(Cl)ccc(Cl)c1C(=O)O|13|221.039|2.7002000000000006|46.53|2|1|0.125|2|1|1|13|0|0.8343805307908135|0.2673469034510737|1.9574085282893687|-0.5006333870859307|1|0|False|1|1
62038|2-(2,4-dichlorophenoxy)propanoic acid;N-methylmethanamine|CC(Oc1ccc(Cl)cc1Cl)C(=O)O|14|235.066|2.845300000000001|46.53|2|1|0.2222222222222222|3|1|1|14|2|0.8755136638110981|0.293404950361836|2.163589062016902|-1.1854172950870712|1|0|False|1|1
62057|azane;2-(2,3,6-trichlorophenyl)acetic acid|O=C(O)Cc1c(Cl)ccc(Cl)c1Cl|13|239.485|3.273900000000001|37.3|1|1|0.125|2|1|1|13|0|0.8043459743561524|0.2156314410675812|2.01062662783688|-0.6523882558541538|1|0|False|1|1
62064|1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide|COc1cc(CC(C)N)c(OC)cc1Br|15|274.158|2.3560000000000008|44.48|3|1|0.4545454545454545|4|1|1|15|2|0.9162217628839472|0.3888158080333905|2.5112865743386603|0.0883748497243133|1|0|False|1|1
62065|1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine|COc1cc(CC(C)N)c(OC)cc1Br|15|274.158|2.3560000000000008|44.48|3|1|0.4545454545454545|4|1|1|15|2|0.9162217628839472|0.3888158080333905|2.5112865743386603|0.0883748497243133|1|0|False|1|1
62066|1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine;hydrochloride|CCc1cc(OC)c(CC(C)N)cc1OC|16|223.316|2.1559|44.48|3|1|0.5384615384615384|5|1|1|16|2|0.8315630423993422|0.3767134539155236|2.483736698324936|0.041389684102175|1|0|False|1|1
62067|N-[2,4-dimethyl-5-(trifluoromethylsulfonylamino)phenyl]acetamide;2-(2-hydroxyethylamino)ethanol|CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C|20|310.297|2.52334|75.27000000000001|3|2|0.3636363636363636|3|1|1|20|0|0.9005339397180172|0.4278025534722848|2.2710596867941515|-1.3969433129670903|1|0|False|1|1
62071|1-(8-methoxy-4,8-dimethylnonyl)-4-propan-2-ylbenzene|COC(C)(C)CCCC(C)CCCc1ccc(C(C)C)cc1|22|304.51800000000003|6.364100000000008|9.23|1|0|0.7142857142857143|10|1|1|22|2|0.488142152414789|0.1263006203409371|2.6779618127215006|0.5981675146900002|0|0|False|1|1
62078|2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane|c1ccc(OCC2CO2)c(Cc2ccccc2OCC2CO2)c1|23|312.36500000000007|2.832600000000001|43.52|4|0|0.3684210526315789|8|4|2|23|4|0.7031194418423987|0.5557696359718589|2.868438548165468|-0.0446697594463565|1|0|False|1|1
62079|aluminum;2-methyl-1,3,5-trinitrobenzene|Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|16|227.132|1.71962|129.42000000000002|6|0|0.1428571428571428|3|1|1|16|0|0.5701986965935285|0.3277834428694146|2.266495192046268|-1.0371784312877377|1|0|False|1|1
62081|4-tert-butylphenol;formaldehyde;4-[2-(4-hydroxyphenyl)propyl]phenol|CC(Cc1ccc(O)cc1)c1ccc(O)cc1|17|228.291|3.4440000000000017|40.46|2|2|0.2|3|2|2|17|2|0.8443653843199872|0.4040005233944524|2.207536960452222|0.2261017209167646|1|0|False|1|1
62082|4-[2-(4-hydroxyphenyl)propyl]phenol|CC(Cc1ccc(O)cc1)c1ccc(O)cc1|17|228.291|3.4440000000000017|40.46|2|2|0.2|3|2|2|17|2|0.8443653843199872|0.4040005233944524|2.207536960452222|0.2261017209167646|1|0|False|1|1
62084|2-undecylbenzimidazole-1-sulfonic acid|CCCCCCCCCCCc1nc2ccccc2n1S(=O)(=O)O|24|352.50000000000006|4.760500000000004|72.19|4|1|0.6111111111111112|11|2|2|24|0|0.467282613518956|0.5891871097521412|2.305962441999068|-0.5642351047309916|1|0|False|1|1
62085|1-aminopropan-2-ol;4-dodecylbenzenesulfonic acid|CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1|22|326.502|5.3967000000000045|54.370000000000005|2|1|0.6666666666666666|12|1|1|22|0|0.4132818263562126|0.2724733284355053|1.8229245978815456|-0.0910106107106454|0|0|False|1|1
62099|N',N'-dimethylpropane-1,3-diamine;4-dodecylbenzenesulfonic acid|CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1|22|326.502|5.3967000000000045|54.370000000000005|2|1|0.6666666666666666|12|1|1|22|0|0.4132818263562126|0.2724733284355053|1.8229245978815456|-0.0910106107106454|0|0|False|1|1
62123|1,4-bis(chloromethoxymethyl)benzene|ClCOCc1ccc(COCCl)cc1|14|235.11|3.112400000000002|18.46|2|0|0.4|6|1|1|14|0|0.7050338271401939|0.215787698381989|2.389801354922908|-0.3132245427238643|1|0|False|1|1
62125|4,5-dichloro-2-cyclohexyl-1,2-thiazol-3-one|O=c1c(Cl)c(Cl)sn1C1CCCCC1|14|252.166|3.7218000000000018|22.0|3|0|0.6666666666666666|1|2|1|14|0|0.7460913238221244|0.2220144125131405|2.8609456744495336|-0.6164382406342357|1|0|False|1|1
62130|9-ethylcarbazol-3-amine;hydrochloride|CCn1c2ccccc2c2cc(N)ccc21|16|210.28|3.396600000000001|30.95|2|1|0.1428571428571428|1|3|3|16|0|0.6130547766005144|0.3468597522912526|1.8108217194954896|-0.7827577492395873|1|0|False|1|1
62141|1-phenyl-4-(4-phenylphenoxy)benzene|c1ccc(-c2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)cc1|25|322.40700000000004|6.812900000000005|9.23|1|0|0.0|4|4|4|25|0|0.4006675736775945|0.2226802714519588|1.147458011280044|-0.253802278818324|0|0|False|1|1
62158|2-[2-(2-hydroxyethoxy)-4-nitroanilino]ethanol|O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1|17|242.231|0.3700999999999999|104.86|6|3|0.4|7|1|1|17|0|0.4710070696716624|0.4081242673354069|2.156819118665433|-1.3838691658476878|1|0|False|1|1
62175|2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one;4-(2-hydroxyphenyl)-1,3,8-trimethyl-6H-pyrazolo[3,4-e][1,4]diazepin-7-one|Cc1nn(C)c2c1C(c1ccccc1O)=NCC(=O)N2C|21|284.319|1.2479199999999997|70.71999999999998|5|1|0.2666666666666666|1|3|2|21|0|0.8563731654270827|0.588174274364065|2.844185264994504|-0.3299111827166571|1|0|False|1|1
62176|4-(2-hydroxyphenyl)-1,3,8-trimethyl-6H-pyrazolo[3,4-e][1,4]diazepin-7-one|Cc1nn(C)c2c1C(c1ccccc1O)=NCC(=O)N2C|21|284.319|1.2479199999999997|70.71999999999998|5|1|0.2666666666666666|1|3|2|21|0|0.8563731654270827|0.588174274364065|2.844185264994504|-0.3299111827166571|1|0|False|1|1
62179|6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one|CN1CCN(C=C2N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1|33|464.9130000000002|2.9331000000000014|94.65|7|0|0.2608695652173913|3|5|2|33|0|0.395190296065005|0.5516200045969971|3.050616004481589|-1.0113476124484788|1|0|False|1|1
62182|4-(2-methylfuran-3-yl)sulfanylnonan-5-one|CCCCC(=O)C(CCC)Sc1ccoc1C|17|254.395|4.608120000000005|30.21|3|0|0.6428571428571429|8|1|1|17|2|0.6346202509545854|0.2923767722083863|3.3086868377026315|-0.0482083485050764|1|0|False|1|1
62183|2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one|Cc1occc1SC(C(=O)CC(C)C)C(C)C|17|254.395|4.319920000000003|30.21|3|0|0.6428571428571429|6|1|1|17|2|0.7081582711620986|0.3029484131334471|3.453348114298376|-0.4153461222684939|1|0|False|1|1
62186|2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]oxirane|CC(C)(c1ccccc1)c1ccc(OCC2CO2)cc1|20|268.35599999999994|3.7901000000000025|21.76|2|0|0.3333333333333333|5|3|2|20|2|0.7695234067331282|0.32583988174414|2.3494747367561395|-0.2987968216498451|1|0|False|1|1
62210|N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline|CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|28|421.7340000000001|5.340800000000003|89.52|5|0|0.25|6|2|2|28|0|0.3565164556015876|0.7206081566719847|2.632069914725033|-1.6353430110628506|0|0|False|1|1
62211|4-ethoxy-N'-(2-pyrrolidin-1-ylethyl)benzenecarboximidamide;dihydrochloride|CCOc1ccc(C(N)=NCCN2CCCC2)cc1|19|261.3689999999999|1.8864|50.85|3|1|0.5333333333333333|6|2|1|19|0|0.628194589450706|0.4075363624550643|2.0608601323357068|-1.1995467368258683|1|0|False|1|1
62235|4-(4-amino-3-chlorophenyl)-2-chloroaniline;sulfuric acid|Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl|16|253.132|3.8248000000000015|52.04|2|2|0.0|1|2|2|16|0|0.7586739279140474|0.3815186465868674|1.960748475348332|-0.484101398363925|1|0|False|1|1
62249|2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-sulfonamide|CCN(CC)c1ccc2cc(-c3nc4cc(S(N)(=O)=O)ccc4o3)c(=O)oc2c1|29|413.4550000000002|3.0948|119.64|7|1|0.2|5|4|4|29|0|0.4992288265103158|0.6434061790989317|2.562324750581056|-1.3936166205515583|1|0|False|1|1
62250|2-[[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane|CC(C)(c1cc(Br)c(OCC2CO2)c(Br)c1)c1cc(Br)c(OCC2CO2)c(Br)c1|29|656.003|6.617700000000005|43.52|4|0|0.4285714285714285|8|4|2|29|4|0.3002529967095932|0.5601593794705695|3.632405354054196|0.0722107790374172|0|1|False|1|1
62255|N-methylmethanamine;2-(2,3,6-trichlorophenyl)acetic acid|O=C(O)Cc1c(Cl)ccc(Cl)c1Cl|13|239.485|3.273900000000001|37.3|1|1|0.125|2|1|1|13|0|0.8043459743561524|0.2156314410675812|2.01062662783688|-0.6523882558541538|1|0|False|1|1
62257|1-(2-methylnaphthalen-1-yl)pyrrole-2,5-dione|Cc1ccc2ccccc2c1N1C(=O)C=CC1=O|18|237.258|2.5776200000000005|37.38|2|0|0.0666666666666666|1|3|2|18|0|0.7147325410272335|0.2833379802822937|2.269243480290557|-0.3583577169070055|1|0|False|1|1
62265|[6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;tetrachlorozinc(2-)|CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1|34|457.5940000000003|5.649400000000005|45.690000000000005|4|0|0.3103448275862069|7|4|2|34|0|0.2043959785772428|0.6512265440328976|2.829836861653787|-0.2815853845617471|0|1|False|1|1
62266|[6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium|CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1|34|457.5940000000003|5.649400000000005|45.690000000000005|4|0|0.3103448275862069|7|4|2|34|0|0.2043959785772428|0.6512265440328976|2.829836861653787|-0.2815853845617471|0|1|False|1|1
62267|5-methylfuro[2,3-h]chromen-2-one|Cc1cc2occc2c2oc(=O)ccc12|15|200.193|2.847620000000001|43.35|3|0|0.0833333333333333|0|3|3|15|0|0.5238603508127496|0.3670955313168936|2.390009326317333|0.8237591030684933|1|0|False|1|1
62270|2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one;4-(2-fluorophenyl)-1,3,8-trimethyl-6H-pyrazolo[3,4-e][1,4]diazepin-7-one;dihydrochloride|Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C|21|286.31|1.68142|50.49|4|0|0.2666666666666666|1|3|2|21|0|0.8006190285580513|0.453419871644015|2.716838845896362|-0.9383882993809904|1|0|False|1|1
62272|2-isocyanato-4-[(4-isocyanatophenyl)methyl]-1-methylbenzene|Cc1ccc(Cc2ccc(N=C=O)cc2)cc1N=C=O|20|264.284|3.5204200000000023|58.86|4|0|0.125|4|2|2|20|0|0.6262431843699396|0.5712415543670001|2.724552232638402|-0.55319943113119|1|0|False|1|1
62273|1-isocyanato-2-(4-isocyanatophenyl)sulfanylbenzene|O=C=Nc1ccc(Sc2ccccc2N=C=O)cc1|19|268.297|3.772400000000002|58.86|5|0|0.0|4|2|2|19|0|0.626045449045418|0.5952752834014503|2.8772016707972448|-1.1782756218307366|1|0|False|1|1
62274|3,4-dimethylimidazo[4,5-f]quinolin-2-amine|Cc1cc2ncccc2c2nc(N)n(C)c12|16|212.256|2.0121199999999995|56.73|4|1|0.1666666666666666|0|3|3|16|0|0.619806442081726|0.5438429427333855|2.500686936886794|-0.7979441735228561|1|0|False|1|1
62275|3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine|Cc1cnc2ccc3c(nc(N)n3C)c2n1|16|213.244|1.4071199999999997|69.62|5|1|0.1818181818181818|0|3|3|16|0|0.6125617576025736|0.5758433329578672|2.676090013809871|-1.0054701416502871|1|0|False|1|1
62278|N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide|CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1|26|352.47800000000007|3.627600000000003|43.78|3|1|0.4090909090909091|6|3|2|26|2|0.8633324318279008|0.6193929413935849|2.562512868075327|-1.1718043258754156|1|0|False|1|1
62279|N-[1-(2-hydroxy-2-phenylethyl)-3-methylpiperidin-4-yl]-N-phenylpropanamide|CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1C|27|366.50500000000005|3.8736000000000033|43.78|3|1|0.4347826086956521|6|3|2|27|6|0.8438579423514898|0.6277200492369424|3.220058177602813|-0.7062755315669186|1|0|False|1|1
62281|N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]propanamide|CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1|26|350.5060000000001|4.525200000000004|23.550000000000004|2|0|0.4347826086956521|6|3|2|26|2|0.7643026899075626|0.3645364748965941|2.5545707142291736|-1.2405176940398424|1|0|False|1|1
62286|2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;propan-2-amine|CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O|19|261.281|1.0709|91.65|4|2|0.3846153846153846|3|2|1|19|2|0.8509465344191465|0.4543688863842651|3.142871471457452|0.2675578170052054|1|0|False|1|1
62294|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol|OCC1OC(OCC=Cc2ccccc2)C(O)C(O)C1O|21|296.319|-0.4837000000000001|99.38|6|4|0.4666666666666667|5|2|1|21|10|0.5854102161780236|0.3314416321605645|3.4841815968434204|1.8239296432721093|1|0|False|1|1
62295|2,3-dichloro-4-propylsulfonylpyridine|CCCS(=O)(=O)c1ccnc(Cl)c1Cl|14|254.138|2.5721000000000007|47.03|3|0|0.375|3|1|1|14|0|0.7785961323002912|0.3077652812919793|2.594110523322076|-1.5106231654031284|1|0|False|1|1
62296|N-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide|CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1C|25|356.535|4.444200000000004|23.550000000000004|3|0|0.4761904761904761|6|3|2|25|4|0.7635911586084515|0.449207422271816|3.1320633580961754|-1.5145719701669924|1|0|False|1|1
62300|N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide|CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1|26|354.46900000000005|4.275800000000004|23.550000000000004|2|0|0.4090909090909091|6|3|2|26|0|0.7731188204967406|0.3657708314406567|2.048131027925198|-1.5370038818983929|1|0|False|1|1
62301|trisodium;azane;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate|CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1|51|748.9010000000004|5.712100000000006|172.19|8|2|0.1621621621621621|12|5|4|51|0|0.1350379388072984|0.3012123067504452|3.6137796730989127|-0.6909656760812923|0|1|True|1|1
62302|5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid|O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1|31|468.4250000000002|1.1196999999999997|203.43|9|3|0.0625|6|3|2|31|2|0.4096111563881229|0.3523932981486783|3.3010402910052736|-0.6285720914865033|0|0|True|1|1
62306|2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone|CC1COc2ccccc2N1C(=O)C(Cl)Cl|16|260.12|2.6042000000000005|29.54|2|0|0.3636363636363636|1|2|1|16|2|0.7261970421438204|0.1938751582912947|2.9317672805334247|-0.3096186477083624|1|0|False|1|1
62307|N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]acetamide|CC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1|25|336.47900000000004|4.135100000000004|23.550000000000004|2|0|0.4090909090909091|5|3|2|25|2|0.8193001699647214|0.3564834323347167|2.52352738401908|-1.1366538927190362|1|0|False|1|1
62309|N-phenyl-N-[1-(1-thiophen-2-ylpropan-2-yl)piperidin-4-yl]propanamide|CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1|25|356.5350000000001|4.586700000000005|23.550000000000004|3|0|0.4761904761904761|6|3|2|25|2|0.7558333559375694|0.4492577689869796|2.7876427686344627|-1.9196564010211723|1|0|False|1|1
62311|4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;dihydrochloride|COc1cc(-c2ccc(N)c(OC)c2)ccc1N|18|244.29399999999995|2.5352|70.5|4|2|0.1428571428571428|3|2|2|18|0|0.8138408001470395|0.6517398322800654|1.869943425991913|-0.0547741785641833|1|0|False|1|1
62319|2-[benzyl(ethyl)amino]-1-(3-hydroxyphenyl)ethanone;hydrochloride|CCN(CC(=O)c1cccc(O)c1)Cc1ccccc1|20|269.344|3.097000000000002|40.540000000000006|3|1|0.2352941176470588|6|2|2|20|0|0.8191824549887017|0.5556368707415744|1.8244259168489272|-0.91503326052434|1|0|False|1|1
62320|2-[benzyl(ethyl)amino]-1-(3-hydroxyphenyl)ethanone|CCN(CC(=O)c1cccc(O)c1)Cc1ccccc1|20|269.344|3.097000000000002|40.540000000000006|3|1|0.2352941176470588|6|2|2|20|0|0.8191824549887017|0.5556368707415744|1.8244259168489272|-0.91503326052434|1|0|False|1|1
62329|1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene|Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]|21|297.267|3.325540000000002|129.42000000000002|6|0|0.5|3|1|1|21|0|0.6208885983122052|0.3599891872544453|2.911869360077141|-0.2754782864587428|1|0|False|1|1
62330|1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]diazenyl]naphthalen-2-ol|Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1|29|380.45100000000014|7.993040000000006|69.67|5|1|0.0833333333333333|4|4|4|29|0|0.3579882549863993|0.7681804671872946|2.649992394048697|-0.6242491606407241|0|0|True|1|1
62331|1-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-ol|Oc1ccc2ccccc2c1N=Nc1ccc(N=Nc2ccccc2)cc1|27|352.39700000000005|7.376200000000005|69.67|5|1|0.0|4|4|4|27|0|0.382439205505067|0.7598199381819515|2.476074807991868|-0.288364243649637|0|0|True|1|1
62337|2-(dimethoxymethyl)hept-1-enylbenzene|CCCCCC(=Cc1ccccc1)C(OC)OC|18|248.366|4.269200000000004|18.46|2|0|0.5|8|1|1|18|0|0.5050408277234811|0.2123222041756347|2.492019950878793|0.2996915648479166|1|0|False|1|1
62342|1-(1-phenylethoxy)ethylbenzene|CC(OC(C)c1ccccc1)c1ccccc1|17|226.319|4.525400000000003|9.23|1|0|0.25|4|2|2|17|4|0.7441049411086232|0.2082279209992725|2.458255509097608|-0.165034087944847|1|0|False|1|1
62344|3-N,3-N,6-N,6-N-tetramethylacridine-3,6-diamine|CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1|20|265.36|3.5200000000000022|19.37|3|0|0.2352941176470588|2|3|3|20|0|0.6608644011478557|0.3653956311223402|2.162854806380448|-0.6818645553979699|1|0|False|1|1
62357|3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one|CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2ccccc21|33|442.5590000000002|5.947000000000005|42.010000000000005|5|0|0.3214285714285714|6|5|3|33|0|0.4416099099567518|0.7230757078973905|3.19197963186576|-0.1792111450991847|0|1|True|1|1
62370|N-[2-[methyl(2-phenylethyl)amino]propyl]-N-phenylpropanamide|CCC(=O)N(CC(C)N(C)CCc1ccccc1)c1ccccc1|24|324.468|3.992600000000003|23.550000000000004|2|0|0.3809523809523809|8|2|2|24|2|0.7327731817736312|0.3426184285856591|2.6408263726469343|-1.0763882860189458|1|0|False|1|1
62379|1-tetradecylpyridin-1-ium;bromide|CCCCCCCCCCCCCC[n+]1ccccc1|20|276.48799999999994|5.675200000000006|3.88|0|0|0.7368421052631579|13|1|1|20|0|0.3224210845915656|0.1699528323358214|2.1475637745309406|0.076644626232255|0|0|False|1|1
62380|N-phenyl-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]propanamide|CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1|24|342.50800000000004|4.198200000000004|23.550000000000004|3|0|0.45|6|3|2|24|0|0.7854124596572662|0.4432193657156399|2.2184998369570508|-2.0727468792865333|1|0|False|1|1
62389|N-benzyl-7H-purin-6-amine|c1ccc(CNc2ncnc3nc[nH]c23)cc1|17|225.255|1.965|66.49000000000001|4|2|0.0833333333333333|3|3|3|17|0|0.7147392861192281|0.6930151711707544|2.118574274148248|-0.999636449484094|1|0|False|1|1
62398|1-aminopropan-2-ol;2-(2,4,5-trichlorophenoxy)acetic acid|O=C(O)COc1cc(Cl)c(Cl)cc1Cl|14|255.484|3.1102000000000007|46.53|2|1|0.125|3|1|1|14|0|0.8442550207983773|0.3003569667628127|1.831146282157836|-1.0773433130017642|1|0|False|1|1
62405|2-(4-chloro-2-methylphenoxy)propanoic acid;2-(2-hydroxyethylamino)ethanol|Cc1cc(Cl)ccc1OC(C)C(=O)O|14|214.648|2.5003199999999994|46.53|2|1|0.3|3|1|1|14|2|0.8411298229292858|0.2864023949556603|2.181910891538731|-1.1231238330212854|1|0|False|1|1
62413|1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine;hydrochloride|CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1|21|300.8330000000001|3.6768000000000014|6.48|2|0|0.3333333333333333|3|3|2|21|2|0.853074635255455|0.2068744847909295|2.1878349637348826|-1.1911684919649002|1|0|False|1|1
62418|[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;acetic acid|CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C|21|285.475|4.779000000000004|26.02|1|1|0.7|2|3|1|21|6|0.831221364725606|0.2088419724415974|3.5713656773902507|1.7060302209865614|1|0|False|1|1
62420|2-(4-chloro-2-methylphenoxy)acetic acid;N-methylmethanamine|Cc1cc(Cl)ccc1OCC(=O)O|13|200.621|2.11182|46.53|2|1|0.2222222222222222|3|1|1|13|0|0.8131158175997405|0.2810054920886041|1.5951083214373971|-1.257701625792192|1|0|False|1|1
62436|1-(1-phenylcyclohexyl)pyrrolidine|c1ccc(C2(N3CCCC3)CCCCC2)cc1|17|229.367|3.9418000000000033|3.24|1|0|0.625|2|3|1|17|0|0.7421414351750228|0.2065010946454203|2.140008663288519|-0.0065029922223941|1|0|False|1|1
62437|2-(2,4-dichlorophenoxy)acetic acid;octan-1-amine|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
62443|2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane|c1cc(OCC2CO2)ccc1OCC1CO1|16|222.23999999999995|1.2417999999999998|43.52|4|0|0.5|6|3|1|16|4|0.6791650908713383|0.3615485342368178|2.7168140253615096|0.0066333563278687|1|0|False|1|1
62448|17,30-diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1,3(16),4,6(15),8,10,12,18,21,23,25,28,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone|O=c1c2ccccc2c(=O)c2c1ccc1c2[nH]c2c3c(=O)c4ccccc4c(=O)c3c3[nH]c4c(ccc5c(=O)c6ccccc6c(=O)c54)c3c12|50|646.6140000000001|6.349400000000004|133.99999999999997|6|2|0.0|0|11|11|50|0|0.1845815232338474|0.5699972931378355|2.917229809459992|0.2481050755587439|0|1|True|1|1
62450|1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene|O=C=Nc1ccccc1Cc1ccccc1N=C=O|19|250.25699999999995|3.212000000000001|58.86|4|0|0.0666666666666666|4|2|2|19|0|0.61753963945162|0.5617051526416728|2.775324188279761|-0.3086084158083895|1|0|False|1|1
62454|2-(2,4-dichlorophenoxy)acetic acid;N,N-diethylethanamine|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
62462|4-(2,4-dichlorophenoxy)butanoic acid;N-methylmethanamine|O=C(O)CCCOc1ccc(Cl)cc1Cl|15|249.093|3.237000000000002|46.53|2|1|0.3|5|1|1|15|0|0.8145307694678334|0.3226837475839822|1.6383244884099213|-0.90486884503298|1|0|False|1|1
62479|2-N,2-N,4-N,4-N,6-N,6-N-hexakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine|COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1|27|390.44100000000014|-0.0857999999999972|103.77|12|0|0.8|15|1|1|27|0|0.3739316518392134|0.1720636201035504|3.3817859851047123|-0.2872931845942852|0|0|False|1|1
62485|2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1|24|323.44000000000005|4.839900000000005|50.94|4|1|0.4|3|3|3|24|0|0.7500797683682331|0.7347948709185969|2.450136999794214|-0.9374301532439544|1|0|False|1|1
62489|[2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]methanol|CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)c(CO)c1|27|370.44500000000016|3.0600000000000014|63.75|5|1|0.4545454545454545|9|4|2|27|4|0.6875485229502357|0.7043713625258192|3.163205593879012|-0.0406028079751851|1|0|False|1|1
62496|sodium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
62498|sodium;4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[benzyl(ethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonate|CCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3ccccc3)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1|47|667.8290000000003|6.122800000000007|120.65|7|0|0.1621621621621621|11|5|4|47|0|0.1395679456949694|0.3662616410114305|3.5524652669278654|-0.6658544471899979|0|1|True|1|1
62499|benzyl-[4-[[4-[benzyl(ethyl)amino]phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium|CCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3ccccc3)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1|47|669.8450000000004|6.808000000000007|114.99|5|2|0.1621621621621621|11|5|4|47|0|0.1332647477557123|0.5351968733357749|3.222776892144755|-0.6381080498616575|0|1|True|1|1
62500|sodium;4-[3-(diethylamino)-6-diethylazaniumylidene-2,7-dimethylxanthen-9-yl]benzene-1,3-disulfonate|CCN(CC)c1cc2oc3cc(=[N+](CC)CC)c(C)cc-3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2cc1C|40|585.7240000000002|4.287840000000004|133.79|8|0|0.3448275862068966|8|4|2|40|0|0.1698854414476261|0.4516771947426367|3.787437920696373|-0.3155788217569973|0|1|False|1|1
62501|[6-(diethylamino)-9-(2,4-disulfophenyl)-2,7-dimethylxanthen-3-ylidene]-diethylazanium|CCN(CC)c1cc2oc3cc(=[N+](CC)CC)c(C)cc-3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c2cc1C|40|587.7400000000001|4.973040000000005|128.13|6|2|0.3448275862068966|8|4|2|40|0|0.167985992504538|0.7107368892955432|3.3763302283886807|-0.2739434883230722|0|1|False|1|1
62503|4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid|Cc1cc(S(=O)(=O)O)c(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1Cl|28|420.83|4.867520000000002|136.62|6|3|0.0555555555555555|4|3|3|28|0|0.4065099755850351|0.7058419872282357|2.7141711074157|-0.5615751238330607|1|0|True|1|1
62506|5-chloro-2-[4-chloro-2-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]benzenesulfonic acid|O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)O|31|522.1930000000002|6.9832000000000045|104.73|4|3|0.0|5|3|3|31|0|0.313806384914491|0.8118871118987958|2.213973929846741|-1.4936246496407966|0|0|False|1|1
62513|1-methyl-4-phenylpiperidine-4-carbonitrile|CN1CCC(C#N)(c2ccccc2)CC1|15|200.285|2.1735800000000003|27.03|2|0|0.4615384615384615|1|2|1|15|0|0.6943905140524725|0.1776326294689155|2.268066571397833|-0.5515949822472933|1|0|False|1|1
62528|2-[2-[(4-chlorophenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine|CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2cc([N+](=O)[O-])ccc21|27|386.88300000000015|4.530500000000004|64.2|5|0|0.35|8|3|3|27|0|0.4211142207445129|0.7444390382560051|2.259173532688223|-2.012326191064993|1|0|False|1|1
62530|2-(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1ccccc1O|15|206.329|4.106000000000004|20.23|1|1|0.5714285714285714|2|1|1|15|0|0.7718376945063483|0.1815511633542241|2.140514183892675|-0.3042257207273267|1|0|False|1|1
62531|2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol|Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1|22|315.8040000000001|4.3854200000000025|50.94|4|1|0.2941176470588235|1|3|3|22|0|0.7244476298617764|0.6282053643077151|2.386975664879065|-1.1666724032557547|1|0|False|1|1
62535|2-nitrochrysene|O=[N+]([O-])c1ccc2c(ccc3c4ccccc4ccc23)c1|21|273.291|5.054400000000003|43.14|2|0|0.0|1|4|4|21|0|0.2763681606922173|0.30065945832444|1.8423909092089656|-0.7408381664238236|0|0|False|1|1
62538|2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonic acid|Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1|29|409.41900000000015|3.4663200000000014|120.77|6|3|0.0476190476190476|3|4|3|29|0|0.3498974589687701|0.6914440278255993|2.3443158830596875|-0.1090752366302|1|0|True|1|1
62541|1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]diazenyl]naphthalen-2-ol|Cc1ccccc1N=Nc1cc(C)c(N=Nc2c(O)ccc3ccccc23)cc1C|30|394.4780000000001|8.301460000000004|69.67|5|1|0.12|4|4|4|30|0|0.3473716842087578|0.7704110864937814|2.7236119576040227|-0.3610419105434|0|0|True|1|1
62542|disodium;3-[(2,4-dimethyl-5-sulfonatophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonate|Cc1cc(C)c(S(=O)(=O)[O-])cc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1O|29|434.45100000000014|3.385840000000002|159.35|9|1|0.1111111111111111|4|3|3|29|0|0.4862629641478622|0.4955130869418152|3.3392252765508106|-0.468047369572193|1|0|True|1|1
62543|3-[(2,4-dimethyl-5-sulfophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid|Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O|29|436.46700000000016|4.071040000000003|153.68999999999997|7|3|0.1111111111111111|4|3|3|29|0|0.4112397351789668|0.6016972640422139|2.783218767675072|-0.3768069106626412|1|0|True|1|1
62545|4-[(2-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one|COc1ccccc1N=NC1C(=O)N(c2ccccc2)N=C1C|23|308.34100000000007|3.5702000000000016|66.62|5|0|0.1764705882352941|4|3|2|23|2|0.810307305808989|0.6331530316214626|2.883237948788297|-0.9383965470359172|1|0|True|1|1
62550|phenoxyphosphonoyloxybenzene|O=[PH](Oc1ccccc1)Oc1ccccc1|16|234.191|3.5341000000000014|35.53|3|0|0.0|4|2|2|16|0|0.7588470954893725|0.4207272715959981|2.6597465113548786|-0.1722953855801875|1|0|False|1|1
62558|4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline|c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1|20|277.32000000000005|1.0682|50.06|5|0|0.6|8|4|1|20|6|0.6652422975534408|0.3960262846423226|3.4552020991734738|-0.444762753350755|1|0|True|1|1
62562|4-[(2-methylphenyl)diazenyl]naphthalen-1-ol|Cc1ccccc1N=Nc1ccc(O)c2ccccc12|20|262.31200000000007|5.269220000000004|44.95|3|1|0.0588235294117647|2|3|3|20|0|0.6280993481969629|0.5315685594989483|2.146347360378176|-0.384523967822185|0|0|True|1|1
62573|N-benzyl-N-methyl-1-phenylpropan-2-amine;hydrochloride|CC(Cc1ccccc1)N(C)Cc1ccccc1|18|239.362|3.749600000000002|3.24|1|0|0.2941176470588235|5|2|2|18|2|0.7678129737095624|0.3437087679967516|2.0047560708757715|-0.8075837423302223|1|0|False|1|1
62591|4-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid|Cc1cc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)cc1Cl|28|420.83000000000015|4.8675200000000025|136.61999999999998|6|3|0.0555555555555555|4|3|3|28|0|0.406509975585035|0.7058419872282358|2.708208151950112|-0.5312161032164179|1|0|True|1|1
62593|1-isocyanato-2-[(4-isocyanatophenyl)methyl]benzene|O=C=Nc1ccc(Cc2ccccc2N=C=O)cc1|19|250.257|3.212000000000001|58.86|4|0|0.0666666666666666|4|2|2|19|0|0.6175396394516202|0.5617051526416728|2.668852300167876|-0.5588818649419685|1|0|False|1|1
62604|disodium;5-methyl-2-[[5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate|Cc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(C)cc4S(=O)(=O)[O-])c2C3=O)c(S(=O)(=O)[O-])c1|40|576.6080000000003|4.374240000000003|172.6|10|2|0.0714285714285714|6|5|4|40|0|0.2763228982435964|0.3904699016655538|3.076544965413146|-0.4101298086480202|0|1|True|1|1
62605|5-methyl-2-[[5-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid|Cc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(C)cc4S(=O)(=O)O)c2C3=O)c(S(=O)(=O)O)c1|40|578.6240000000004|5.059440000000003|166.94|8|4|0.0714285714285714|6|5|4|40|0|0.1999915219250261|0.3536139720557095|2.6746867835949644|-0.3196895798418949|0|1|True|1|1
62606|disodium;1-amino-4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate|Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1|33|486.4830000000002|1.90442|186.59|10|2|0.0476190476190476|4|4|3|33|0|0.3184610257845041|0.4095001857675927|3.12364916985793|-0.4285276371883181|1|0|True|1|1
62607|1-amino-4-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid|Cc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1|33|488.4990000000002|2.58962|180.93|8|4|0.0476190476190476|4|4|3|33|0|0.2460829391400418|0.3759010389714662|2.630831883773228|-0.3079536427892272|1|0|True|1|1
62608|4-(naphthalen-1-yldiazenyl)benzene-1,3-diamine|Nc1ccc(N=Nc2cccc3ccccc23)c(N)c1|20|262.31600000000003|4.419600000000002|76.75999999999999|4|2|0.0|2|3|3|20|0|0.5294179519236576|0.6851831764363856|2.2959096945956805|-0.686813497726405|1|0|True|1|1
62616|4-chloro-2,6-bis[(5-chloro-2-hydroxyphenyl)methyl]phenol|Oc1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)ccc2O)c1O|26|409.69600000000014|5.945200000000006|60.69|3|3|0.1|4|3|3|26|0|0.4991323800951998|0.6810878345407465|2.3312441533819825|0.1441349036534807|0|0|False|1|1
62618|1,4-bis(2-methylanilino)anthracene-9,10-dione|Cc1ccccc1Nc1ccc(Nc2ccccc2C)c2c1C(=O)c1ccccc1C2=O|32|418.49600000000027|6.566040000000005|58.2|4|2|0.0714285714285714|4|5|4|32|0|0.3466905781524575|0.7694425628436118|2.051111238661332|-0.3399911054833061|0|1|True|1|1
62622|disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate|Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4)c(O)c23)cc1|38|575.6020000000003|3.8782200000000016|205.52|11|2|0.0434782608695652|7|4|4|38|0|0.2417409055433009|0.3123356046472783|3.276767771620551|-0.8755206653374185|0|0|True|1|1
62630|2-[[4-[1,2,2-tris[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane|c1cc(C(c2ccc(OCC3CO3)cc2)C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1|46|622.7140000000003|5.761000000000005|87.04|8|0|0.3684210526315789|17|8|4|46|8|0.1375010456489733|0.3595499395791227|3.5592968245749743|0.0103374428436934|0|1|False|1|1
62691|2-methyl-1,3,5-trinitrobenzene;2,4,6-trinitro-1,3,5-triazinane|Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|16|227.132|1.71962|129.42000000000002|6|0|0.1428571428571428|3|1|1|16|0|0.5701986965935285|0.3277834428694146|2.266495192046268|-1.0371784312877377|1|0|False|1|1
62709|(3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-ol|CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1|23|311.46900000000005|4.083800000000004|23.47|2|1|0.4285714285714285|7|2|2|23|4|0.832496141486902|0.4167389537454146|3.163642519893365|-0.0457470362689695|1|0|False|1|1
62733|2-[(3-methoxyphenyl)carbamoyl]benzoic acid|COc1cccc(NC(=O)c2ccccc2C(=O)O)c1|20|271.272|2.6457000000000006|75.63|3|2|0.0666666666666666|4|2|2|20|0|0.895923248646377|0.6116397795016721|1.510708377809021|-1.1370934138660298|1|0|False|1|1
62738|1-(diiodomethylsulfonyl)-4-methylbenzene|Cc1ccc(S(=O)(=O)C(I)I)cc1|13|422.025|2.922320000000002|34.14|2|0|0.25|2|1|1|13|0|0.5431403721378746|0.2509837398737769|2.293890428741859|-1.1563876657609844|1|0|False|1|1
62740|2-[(2,4-dibromophenoxy)methyl]oxirane|Brc1ccc(OCC2CO2)c(Br)c1|13|307.96899999999994|2.989200000000001|21.76|2|0|0.3333333333333333|3|2|1|13|2|0.8008571580344295|0.221484747380991|2.512365897851261|-0.2045919556599846|1|0|False|1|1
62741|2-(4-chloro-2-methylphenoxy)acetic acid;2-(2-hydroxyethylamino)ethanol|Cc1cc(Cl)ccc1OCC(=O)O|13|200.621|2.11182|46.53|2|1|0.2222222222222222|3|1|1|13|0|0.8131158175997405|0.2810054920886041|1.5951083214373971|-1.257701625792192|1|0|False|1|1
62747|2-(2,4-dichlorophenoxy)acetic acid;N-ethylethanamine|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
62751|1-(1-thiophen-2-ylcyclohexyl)piperidine|c1csc(C2(N3CCCCC3)CCCCC2)c1|17|249.42299999999992|4.393400000000004|3.24|2|0|0.7333333333333333|2|3|1|17|0|0.7509560817746145|0.2530453823531723|2.514631287722908|-0.6782038196633059|1|0|False|1|1
62758|1,4-dimethylphenanthrene|Cc1ccc(C)c2c1ccc1ccccc12|16|206.288|4.609840000000004|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.7212009837095383|-0.0473288718716374|1|0|False|1|1
62759|2-[(2,6-dibromo-4-methylphenoxy)methyl]oxirane|Cc1cc(Br)c(OCC2CO2)c(Br)c1|14|321.996|3.297620000000002|21.76|2|0|0.4|3|2|1|14|2|0.7967661672668181|0.2252066868966643|2.7370472193645323|0.1071646858841499|1|0|False|1|1
62764|1-(1-thiophen-2-ylcyclohexyl)pyrrolidine|c1csc(C2(N3CCCC3)CCCCC2)c1|16|235.396|4.003300000000003|3.24|2|0|0.7142857142857143|2|3|1|16|0|0.7485726587681033|0.249108842480799|2.5489734753483315|-0.7205915583922625|1|0|False|1|1
62767|4,9-dimethylfuro[2,3-h]chromen-2-one|Cc1cc(=O)oc2c1ccc1occ(C)c12|16|214.22|3.1560400000000017|43.35|3|0|0.1538461538461538|0|3|3|16|0|0.5396941718840866|0.3731338537748851|2.4704284753483314|0.4685243060446062|1|0|False|1|1
62776|calcium;2-(3-methylbutanoyl)-3-oxoinden-1-olate|CC(C)CC(=O)C1=C([O-])c2ccccc2C1=O|17|229.255|1.5695|57.2|3|0|0.2857142857142857|3|2|1|17|0|0.7390684010565206|0.309510212979139|2.748550193880689|0.3724780580923942|1|0|False|1|1
62777|3-hydroxy-2-(3-methylbutanoyl)inden-1-one|CC(C)CC(=O)C1=C(O)c2ccccc2C1=O|17|230.263|2.7672000000000008|54.37|3|1|0.2857142857142857|3|2|1|17|0|0.8121487082544939|0.3717132550468117|2.2954047089308567|0.5146617381032178|1|0|True|1|1
62779|(2R,11bS)-10-chloro-2-methyl-11b-phenyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one|CC1CN2CC(=O)Nc3ccc(Cl)cc3C2(c2ccccc2)O1|23|328.79900000000004|3.213900000000001|41.57000000000001|3|1|0.2777777777777778|1|4|2|23|4|0.8736609010062515|0.4715561879907413|3.443785286501757|-0.3879027058905454|1|0|False|1|1
62789|3,6-dichloro-2-methoxybenzoic acid;2-(2-hydroxyethylamino)ethanol|COc1c(Cl)ccc(Cl)c1C(=O)O|13|221.039|2.7002000000000006|46.53|2|1|0.125|2|1|1|13|0|0.8343805307908135|0.2673469034510737|1.9574085282893687|-0.5006333870859307|1|0|False|1|1
62790|2-(chloromethyl)oxirane;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol|CC(C)(c1ccc(O)cc1)c1ccc(O)cc1|17|228.291|3.423700000000002|40.46|2|2|0.2|2|2|2|17|0|0.8263814942234684|0.3740105724597473|1.8304717945601112|0.0694407497141235|1|0|False|1|1
62807|4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline;hydrochloride|CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)c(C)c2)C=CC1=N|24|315.42|4.497190000000002|75.89|3|3|0.0952380952380952|2|3|2|24|0|0.7137556043955072|0.5144370722607706|2.792765525000352|0.0302947018996124|1|0|False|1|1
62808|4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline|CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)c(C)c2)C=CC1=N|24|315.42|4.497190000000002|75.89|3|3|0.0952380952380952|2|3|2|24|0|0.7137556043955072|0.5144370722607706|2.792765525000352|0.0302947018996124|1|0|False|1|1
62824|2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one|CCCn1c(=O)c(C)cn2nc(N)nc12|15|207.237|0.1916199999999998|78.21|6|1|0.4444444444444444|2|2|2|15|0|0.7621521912877866|0.5327322927831499|2.91190047340054|-1.3295204446237|1|0|False|1|1
62833|4-(1H-benzimidazol-2-yl)-1,3-thiazole;phosphenous acid|c1ccc2[nH]c(-c3cscn3)nc2c1|14|201.254|2.6864|41.57|3|1|0.0|1|3|3|14|0|0.6572828314318541|0.4514462750577044|2.3032684977800493|-1.7255322909306643|1|0|False|1|1
62855|5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid|CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O|35|539.3450000000003|4.294220000000002|166.26999999999998|6|4|0.0869565217391304|5|3|2|35|0|0.3201556504265743|0.4738196571485413|3.16464683870906|0.0586039638112572|0|0|False|1|1
62857|N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride|CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1|22|309.331|4.435000000000003|21.26|2|1|0.2941176470588235|6|2|2|22|2|0.8517964099245681|0.4080187160835426|2.4483500013071087|-0.3526108467226818|1|0|False|1|1
62858|2-azido-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide|[N-]=[N+]=NCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1|21|295.25500000000005|0.4156000000000001|161.46000000000004|6|3|0.3636363636363636|7|1|1|21|4|0.2177410251221295|0.372070226791701|3.435068191744413|-0.1482788014806666|1|0|True|1|1
62861|2-(2-chlorophenothiazin-10-yl)-N,N-dimethylethanamine|CN(C)CCN1c2ccccc2Sc2ccc(Cl)cc21|20|304.84600000000006|4.504300000000003|6.48|3|0|0.25|3|3|2|20|0|0.823879611543578|0.2550799968488138|2.142987050452166|-1.5401820995028452|1|0|False|1|1
62862|10-[3-[4-[2-(1,3-dioxan-2-yl)ethyl]piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine|FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCC3OCCCO3)CC1)c1ccccc1S2|35|507.6220000000004|5.468900000000006|28.180000000000003|6|0|0.5384615384615384|7|5|2|35|0|0.4937527925460235|0.5618808742696338|2.7394756012508648|-1.228149677778149|0|1|False|1|1
62863|3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one|NCCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21|23|338.354|4.183500000000002|46.330000000000005|3|1|0.1875|2|3|2|23|0|0.8932741074309125|0.5278329771877011|2.430675590281526|-1.2422952301508914|1|0|False|1|1
62864|3-(ethylamino)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one|CCNCCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21|25|366.4080000000001|4.834300000000003|32.34|3|1|0.2777777777777778|4|3|2|25|0|0.7865522682517809|0.5629583562643071|2.4460545328799377|-1.406663787694833|1|0|False|1|1
62865|10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile|CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21|23|323.4650000000001|4.358680000000004|30.27|4|0|0.3157894736842105|4|3|2|23|2|0.8361911108543874|0.5179048682528018|2.966341305431653|-1.4367733940352785|1|0|False|1|1
62867|10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide|CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2|32|475.6800000000003|4.024100000000003|64.09|6|1|0.5|8|4|2|32|0|0.6221224017291515|0.7866275586623276|2.539390821009631|-1.387122794749941|1|1|False|1|1
62870|1-[3-(2-methoxyphenothiazin-10-yl)-2-methylpropyl]piperidin-4-ol|COc1ccc2c(c1)N(CC(C)CN1CCC(O)CC1)c1ccccc1S2|27|384.5450000000001|4.390700000000003|35.94|5|1|0.4545454545454545|5|4|2|27|2|0.8272050494261103|0.7235115785230548|2.878074003171582|-0.7415857234087778|1|0|False|1|1
62872|10-[3-[4-(2-adamantyl)piperazin-1-yl]propyl]-2-chlorophenothiazine|Clc1ccc2c(c1)N(CCCN1CCN(C3C4CC5CC(C4)CC3C5)CC1)c1ccccc1S2|34|494.1480000000003|6.775100000000007|9.72|4|0|0.5862068965517241|5|8|2|34|0|0.45378096184895|0.4492362354319078|3.7896800017016776|-0.9998599265033562|0|0|False|1|1
62874|10-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]phenothiazine|c1ccc2c(c1)Sc1ccccc1N2CCN1CCN2CCCCC2C1|26|365.5460000000002|4.459400000000005|9.72|4|0|0.4545454545454545|3|5|2|26|2|0.7939889420340951|0.3950349743165554|2.703347353282428|-1.2536145629697928|1|0|True|1|1
62875|3-(2-chlorophenothiazin-10-yl)-N-methylpropan-1-amine|CNCCCN1c2ccccc2Sc2ccc(Cl)cc21|20|304.84600000000006|4.552200000000004|15.27|3|1|0.25|4|3|2|20|0|0.8341331318159722|0.4486009068480644|2.163996431996212|-1.250259149852245|1|0|False|1|1
62876|2-(1-butoxyethoxy)ethylbenzene|CCCCOC(C)OCCc1ccccc1|16|222.328|3.408400000000002|18.46|2|0|0.5714285714285714|8|1|1|16|2|0.4954885968894112|0.2059960775789805|2.377246195097122|0.0747908051730125|1|0|False|1|1
62878|(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydrochloride|Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1|24|329.3710000000001|3.326500000000002|39.72|4|1|0.3684210526315789|4|4|2|24|4|0.9339413767145556|0.6628299171251656|2.985793544544437|-0.1216578215685208|1|0|False|1|1
62879|(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;but-2-enedioic acid|Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1|24|329.3710000000001|3.326500000000002|39.72|4|1|0.3684210526315789|4|4|2|24|4|0.9339413767145556|0.6628299171251656|2.985793544544437|-0.1216578215685208|1|0|False|1|1
62882|1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride|CC(C)NCC(O)COc1cccc2ccccc12|19|259.34900000000005|2.577500000000001|41.49|3|2|0.375|6|2|2|19|2|0.8375057924076362|0.5576201556433777|2.299662270854132|-0.4704660636329877|1|0|False|1|1
62883|(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate|CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O|25|365.4110000000001|0.0237000000000004|132.96|6|4|0.4375|4|3|1|25|8|0.5530315284690744|0.3235136440493712|3.660829221514459|0.9424586963743238|1|0|False|1|1
62884|2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrochloride|CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1|16|239.746|3.2993000000000023|29.1|2|1|0.4615384615384615|3|1|1|16|2|0.8204937720146613|0.2629719254960193|2.5366878100039543|-0.8841683384805435|1|0|False|1|1
62891|7-bromo-6-chloro-3-[3-[(3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one|O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O|24|414.6870000000001|1.8845|84.22|6|2|0.4375|4|3|2|24|4|0.7979774205963522|0.7741658582243801|3.547573599847553|-0.0917185707844541|1|0|False|1|1
62892|7-bromo-6-chloro-3-[3-[(3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide|O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O|24|414.6870000000001|1.8845|84.22|6|2|0.4375|4|3|2|24|4|0.7979774205963522|0.7741658582243801|3.547573599847553|-0.0917185707844541|1|0|False|1|1
62893|7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;hydrobromide|O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O|24|414.6870000000001|1.8845|84.22|6|2|0.4375|4|3|2|24|4|0.7979774205963522|0.7741658582243801|3.547573599847553|-0.0917185707844541|1|0|False|1|1
62894|7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one|O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O|24|414.6870000000001|1.8845|84.22|6|2|0.4375|4|3|2|24|4|0.7979774205963522|0.7741658582243801|3.547573599847553|-0.0917185707844541|1|0|False|1|1
62895|7-bromo-6-chloro-3-[3-[(3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid|O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O|24|414.6870000000001|1.8845|84.22|6|2|0.4375|4|3|2|24|4|0.7979774205963522|0.7741658582243801|3.547573599847553|-0.0917185707844541|1|0|False|1|1
62898|2,3,5-trichloro-4-propylsulfonylpyridine|CCCS(=O)(=O)c1c(Cl)cnc(Cl)c1Cl|15|288.583|3.225500000000002|47.03|3|0|0.375|3|1|1|15|0|0.8023368893231216|0.3210737181433269|2.816923651348296|-1.4597333884673067|1|0|False|1|1
62899|2,2-dichloro-N-phenyl-N-propan-2-ylacetamide|CC(C)N(C(=O)C(Cl)Cl)c1ccccc1|15|246.137|3.231700000000002|20.31|1|0|0.3636363636363636|3|1|1|15|0|0.7495447875107687|0.1707690322394488|2.274333888034686|-0.9074948695202866|1|0|False|1|1
62921|(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate|CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1|24|347.3960000000001|0.4449000000000012|112.73|5|3|0.3125|4|3|1|24|6|0.6816125812503079|0.4652452624797327|3.3644753094650985|0.2652485662686625|1|0|False|1|1
62922|(7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1|24|347.3960000000001|0.4449000000000012|112.73|5|3|0.3125|4|3|1|24|6|0.6816125812503079|0.4652452624797327|3.3644753094650985|0.2652485662686625|1|0|False|1|1
62923|1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride|COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1|20|277.4079999999999|3.0356000000000014|32.7|3|1|0.6470588235294118|5|2|1|20|2|0.8976823731418611|0.3725506451364719|2.753667217959148|0.1343097303061|1|0|False|1|1
62932|but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol|CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1|21|316.4270000000002|0.5024999999999997|79.74|8|2|0.8461538461538461|6|2|1|21|2|0.7909853075121279|0.395699331705147|3.1914820238156736|-1.4736413397206036|1|0|False|1|1
62933|(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;hydrate|CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1|21|316.4270000000002|0.5024999999999997|79.74|8|2|0.8461538461538461|6|2|1|21|2|0.7909853075121279|0.395699331705147|3.1914820238156736|-1.4736413397206036|1|0|False|1|1
62935|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride|O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12|26|371.8720000000001|2.3617|45.78|6|0|0.3684210526315789|5|4|3|26|0|0.6904010628546758|0.6491164457479102|2.241610258694431|-2.5014378876070387|1|0|False|1|1
62936|2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid|CC(C)NCC(O)COc1ccc(CC(=O)O)cc1|19|267.325|1.0513999999999992|78.78999999999999|4|3|0.5|8|1|1|19|2|0.6559427270250903|0.440396881966527|2.3639804168107403|-0.3672792606926141|1|0|False|1|1
62937|butanedioic acid;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol|COCCc1ccc(OCC(O)CNC(C)C)cc1|19|267.369|1.6132|50.72|4|2|0.6|9|1|1|19|2|0.7135696186852984|0.4117111905663266|2.3863470797559216|-0.3810451658114825|1|0|False|1|1
62938|N,N-dimethyl-3-(3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-ylidene)propan-1-amine|CN(C)CCC=C1c2ccccc2C2OC2c2ccccc21|22|291.394|4.196000000000003|15.77|2|0|0.3|3|4|2|22|4|0.7878618913935209|0.2890148979917092|3.26040735410629|0.30938061694305|1|0|True|1|1
62939|N-(2,6-dichloro-4-isothiocyanatophenyl)-4,5-dihydro-1H-imidazol-2-amine|S=C=Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1|17|287.175|3.0988000000000007|48.78|5|2|0.2|2|2|1|17|0|0.648826898349543|0.4355544881893111|3.219124274148248|-0.8579913401229472|1|0|False|1|1
62955|but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol|CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1|23|325.449|2.3659|59.95|5|2|0.6666666666666666|12|1|1|23|2|0.5778484804828311|0.4104298239419622|2.6085731323547314|-0.8616437546799027|1|0|False|1|1
62956|(2S,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid|O=C(O)C1CC(C2CCCCC2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1|30|435.5010000000002|4.161700000000003|94.91|3|2|0.6521739130434783|9|3|1|30|6|0.448602654649992|0.4386768686151672|3.531873296748854|0.1164461650923033|1|0|False|1|1
62959|7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid|NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12|30|416.3590000000001|1.8945|101.45|6|2|0.25|3|5|3|30|4|0.6764188399093582|0.7882657735522307|3.5577937311174086|-0.7773104119605236|1|0|False|1|1
62960|7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid|NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12|30|416.3590000000001|1.8945|101.45|6|2|0.25|3|5|3|30|4|0.6764188399093582|0.7882657735522307|3.5577937311174086|-0.7773104119605236|1|0|False|1|1
62967|4-[[7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid|O=C(O)CCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O|28|421.2360000000001|3.517000000000002|105.06|5|2|0.1578947368421052|5|3|2|28|2|0.719303540176249|0.8377367212911825|3.008985763511017|-0.1459140984326499|1|0|False|1|1
62969|2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride|COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC|33|454.6110000000002|5.093080000000005|63.95|6|0|0.5185185185185185|13|2|2|33|2|0.4199048761764639|0.5027742150388295|2.9410484273910207|-0.0737023049674999|0|0|False|1|1
62976|(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid|CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O|41|558.6500000000003|6.313600000000008|111.79|5|4|0.2727272727272727|12|4|4|41|4|0.1627604393492829|0.422008177490305|3.3051871551990315|-0.4055656507214828|0|1|False|1|1
62977|(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1|27|389.4330000000001|0.7067000000000008|132.96|6|4|0.2777777777777778|5|3|1|27|6|0.5450750848987173|0.3434283374082273|3.694687613032249|0.6696068349912556|1|0|False|1|1
62978|[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methanesulfonic acid|COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC|33|451.4830000000003|1.717799999999999|112.27|9|1|0.3478260869565217|4|5|3|33|2|0.6334640734356928|0.5565414297001889|2.9122516466818507|-0.7852421467441184|1|0|False|1|1
62979|(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride|CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1|24|347.3960000000001|0.4449000000000012|112.73|5|3|0.3125|4|3|1|24|6|0.6816125812503079|0.4652452624797327|3.3644753094650985|0.2652485662686625|1|0|False|1|1
62984|bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate|CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1|21|314.411|1.459|83.58|7|2|0.5384615384615384|10|1|1|21|0|0.3841028783147103|0.3518270857628151|3.0088542305117443|-1.2943778538436668|1|0|False|1|1
62986|1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfinyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine|CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(CN(C)C)o1|22|330.4100000000001|0.4744999999999997|100.65|7|2|0.5384615384615384|10|1|1|22|2|0.4750164210700626|0.3413816293405066|3.7130702742599615|-0.8181807544677272|1|0|False|1|1
62987|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;3-(diaminomethylidene)-1,1-dimethylguanidine|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
62998|1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;hydrochloride|O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O|24|331.34700000000004|1.5833|74.57|5|2|0.4117647058823529|3|4|2|24|0|0.8932298763507215|0.7326194304210434|2.465200657032499|-0.7245167447374209|1|0|False|1|1
62999|1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride|O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O|24|331.34700000000004|1.5833|74.57|5|2|0.4117647058823529|3|4|2|24|0|0.8932298763507215|0.7326194304210434|2.465200657032499|-0.7245167447374209|1|0|False|1|1
63000|7-(2-aminoethylamino)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid|NCCNc1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1|22|305.309|1.5443|97.35|5|3|0.3333333333333333|5|3|2|22|0|0.778309672722344|0.6826424336971297|2.4599725879559884|-0.8549618018724818|1|0|False|1|1
63001|(2R)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid|O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21|29|396.4430000000002|2.0946000000000007|106.94|4|3|0.3181818181818182|8|3|2|29|4|0.6308308515215808|0.6895192024326053|2.9338594543225582|-0.1689626236879275|1|0|False|1|1
63002|2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride|CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1|37|501.66700000000014|5.510500000000006|81.0|4|3|0.40625|10|4|3|37|2|0.3413059210334571|0.6583261644024478|3.0205202353192764|-0.3302656333261566|0|1|False|1|1
63009|(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride|CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21|20|306.236|5.179600000000004|12.03|1|1|0.2941176470588235|2|3|2|20|4|0.8058613927728191|0.2545863119290363|2.9193484638696745|0.117693278680105|0|0|False|1|1
63013|(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride|COc1cccc(C2(O)CCCCC2CN(C)C)c1|19|263.3809999999999|2.6346000000000007|32.7|3|1|0.625|4|2|1|19|4|0.9061758690933456|0.3567681857482446|3.022510884021699|0.4311914376827949|1|0|False|1|1
63014|(1R,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride|COc1cccc(C2(O)CCCCC2CN(C)C)c1|19|263.3809999999999|2.6346000000000007|32.7|3|1|0.625|4|2|1|19|4|0.9061758690933456|0.3567681857482446|3.022510884021699|0.4311914376827949|1|0|False|1|1
63015|(1R,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol|COc1cccc(C2(O)CCCCC2CN(C)C)c1|19|263.3809999999999|2.6346000000000007|32.7|3|1|0.625|4|2|1|19|4|0.9061758690933456|0.3567681857482446|3.022510884021699|0.4311914376827949|1|0|False|1|1
63016|[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;dihydrate;hydrochloride|COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC|28|387.44000000000017|1.0567999999999995|103.04|8|1|0.5263157894736842|4|4|2|28|2|0.8306226664509899|0.558678475327253|2.8316056155820224|-0.887952870185611|1|0|False|1|1
63022|(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol|C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C|23|310.4370000000001|3.915600000000003|29.46|2|1|0.6190476190476191|1|4|1|23|10|0.7968347529245803|0.2461384994894581|3.8100701433275166|1.191766281363878|1|0|False|1|1
63030|8-chloro-1,3-dimethyl-7H-purine-2,6-dione;N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine|CC(CN1c2ccccc2Sc2ccccc21)N(C)C|20|284.428|4.239400000000003|6.48|3|0|0.2941176470588235|3|3|2|20|2|0.8321538928687809|0.2495991049140487|2.646234250926181|-0.9663265018945648|1|0|True|1|1
63031|1-(5,5-dioxophenothiazin-10-yl)-N,N-dimethylpropan-2-amine|CC(CN1c2ccccc2S(=O)(=O)c2ccccc21)N(C)C|22|316.42600000000004|2.921000000000001|40.620000000000005|4|0|0.2941176470588235|3|3|2|22|2|0.8728363049899758|0.5218874716968914|2.882654423061979|-1.0781234500408727|1|0|True|1|1
63032|N,N-dimethyl-1-(5-oxophenothiazin-10-yl)propan-2-amine|CC(CN1c2ccccc2S(=O)c2ccccc21)N(C)C|21|300.427|3.254900000000002|23.550000000000004|3|0|0.2941176470588235|3|3|2|21|2|0.8690937823748004|0.3883983176704766|3.116510967753092|-0.6905410329953474|1|0|True|1|1
63033|8-chloro-1,3-dimethyl-7H-purine-2,6-dione;N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine|CN(C)CCCN1c2ccccc2Sc2ccccc21|20|284.42800000000005|4.241000000000003|6.48|3|0|0.2941176470588235|4|3|2|20|0|0.8288580486751157|0.2631225171229957|2.0252149996354696|-1.127804392164395|1|0|True|1|1
63057|2-[4-(1,2-diphenylbut-1-enyl)phenoxy]acetic acid|CCC(=C(c1ccccc1)c1ccc(OCC(=O)O)cc1)c1ccccc1|27|358.437|5.519100000000004|46.53|2|1|0.125|7|3|3|27|0|0.5657963815040803|0.5669341778148831|1.9468590979326963|-0.2082354752636963|0|0|False|1|1
63059|4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenol|CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1|24|316.4|5.466900000000006|40.46|2|2|0.0909090909090909|4|3|3|24|0|0.626815908243122|0.5156567486095327|1.994593339107075|0.2012358801195874|0|0|False|1|1
63061|2-[4-[(2S,3R)-3-ethyl-2,3-diphenyloxiran-2-yl]phenoxy]-N,N-dimethylethanamine|CCC1(c2ccccc2)OC1(c1ccccc1)c1ccc(OCCN(C)C)cc1|29|387.52300000000014|5.206300000000005|25.0|3|0|0.3076923076923077|8|4|3|29|4|0.4963892204793793|0.4954476517992603|3.2427427027814177|-0.0515286745522689|0|0|False|1|1
63062|4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol|CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1|29|387.523|5.701700000000005|32.7|3|1|0.2307692307692307|8|3|3|29|0|0.5032041717093814|0.6285598667047864|2.1382576926055616|-0.211749739189031|0|0|False|1|1
63063|4-(1,2-diphenylbut-1-enyl)phenol|CCC(=C(c1ccccc1)c1ccc(O)cc1)c1ccccc1|23|300.401|5.761300000000006|20.23|1|1|0.0909090909090909|4|3|3|23|0|0.6071374313630317|0.3543451871392686|1.8597230106316989|0.2099852662117434|0|0|False|1|1
63064|2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethanol|CCC(=C(c1ccccc1)c1ccc(OCCO)cc1)c1ccccc1|26|344.454|5.426800000000005|29.46|2|1|0.1666666666666666|7|3|3|26|0|0.5794018276173776|0.4988209670824229|1.9492159267106235|-0.0270760325317653|0|0|False|1|1
63066|2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl-trimethylazanium|CCC(=C(c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1|29|386.559|6.140700000000006|9.23|1|0|0.2592592592592592|8|3|3|29|0|0.333626953989588|0.2671316467559354|2.2507468492320672|0.0477920877276241|0|0|False|1|1
63070|1,2,4,5-tetrachloro-3-(2,6-dichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2c(Cl)cccc2Cl)c1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.2890000413765303|-0.5019947371826167|0|0|False|1|1
63071|1,2,3,5-tetrachloro-4-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.203699079838069|-0.7084079278927278|0|0|False|1|1
63072|1,2,3,5-tetrachloro-4-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)cc1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.1510836952226846|-0.6429828825253944|0|0|False|1|1
63073|1,2,3-trichloro-5-(2,3,6-trichlorophenyl)benzene|Clc1cc(-c2c(Cl)ccc(Cl)c2Cl)cc(Cl)c1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.252091387530376|-0.4944780624993943|0|0|False|1|1
63074|1,2,3-trichloro-5-(2,3,5-trichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.2301885029149915|-0.5605886454382278|0|0|False|1|1
63075|1,2,4-trichloro-3-(2,4,6-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.199856772145761|-0.6545028308807277|0|0|False|1|1
63076|1,2,3,4-tetrachloro-5-(2,6-dichlorophenyl)benzene|Clc1cc(-c2c(Cl)cccc2Cl)c(Cl)c(Cl)c1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.2601336952226827|-0.4902136970703499|0|0|False|1|1
63077|1,2,3,4,5-pentachloro-6-(4-chlorophenyl)benzene|Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.046874285922112|-0.4323917848753555|0|0|False|1|1
63078|1,2,3-trichloro-5-(2,4,6-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.230676002914992|-0.4421097937738388|0|0|False|1|1
63079|1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.195916387530376|-0.5516918574797277|0|0|False|1|1
63080|1,2,3,5-tetrachloro-4-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.3701149223599203|0.2753353732538373|2.1553442721457614|-0.7827785111984499|0|0|False|1|1
63081|1,2,4,5-tetrachloro-3-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c(Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.200176964453453|-0.6914874861527833|0|0|False|1|1
63082|1,2,4-trichloro-5-(2,4,6-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1|18|360.88200000000006|7.274000000000001|0.0|0|0|0.0|1|2|2|18|0|0.4687210242976452|0.2753353732538373|2.130542349068838|-0.5309844345960555|0|0|False|1|1
63083|1,3,5-trichloro-2-(3,4-dichlorophenyl)benzene|Clc1cc(Cl)c(-c2ccc(Cl)c(Cl)c2)c(Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5521362037971856|0.2688858291871013|1.923972601907448|-0.7439437089954175|0|0|False|1|1
63084|1,2,4,5-tetrachloro-3-(2-chlorophenyl)benzene|Clc1ccccc1-c1c(Cl)c(Cl)cc(Cl)c1Cl|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569534|0.2688858291871013|2.092624775820489|-0.5580131363243588|0|0|False|1|1
63085|1,2,3-trichloro-5-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2cc(Cl)c(Cl)c(Cl)c2)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.014575622924161|-0.7160321555571235|0|0|False|1|1
63086|1,3,5-trichloro-2-(2,5-dichlorophenyl)benzene|Clc1cc(Cl)c(-c2cc(Cl)ccc2Cl)c(Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5521362037971856|0.2688858291871013|1.9719374848505888|-0.6943151981161234|0|0|False|1|1
63087|1,2,4-trichloro-3-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2c(Cl)ccc(Cl)c2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.0726110634459083|-0.7914832838714175|0|0|False|1|1
63088|1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|1.9910542072586173|-0.7310713686930059|0|0|False|1|1
63089|1,2,4-trichloro-3-(2,6-dichlorophenyl)benzene|Clc1ccc(Cl)c(-c2c(Cl)cccc2Cl)c1Cl|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.043449859432529|-0.6424754611743587|0|0|False|1|1
63090|1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene|Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl|17|326.437|6.6206000000000005|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569534|0.2688858291871013|1.93170537782718|-0.6763013385127117|0|0|False|1|1
63091|1,2,5-trichloro-3-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2cc(Cl)cc(Cl)c2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.04975587949942|-0.7355402325978883|0|0|False|1|1
63092|1,3,5-trichloro-2-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2c(Cl)cc(Cl)cc2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5521362037971856|0.2688858291871013|2.0082936831248297|-0.5543367208528882|0|0|False|1|1
63093|1,2,5-trichloro-3-(2,3-dichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2cccc(Cl)c2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.0301786219743345|-0.9110089252061822|0|0|False|1|1
63094|1,2,4,5-tetrachloro-3-(4-chlorophenyl)benzene|Clc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.0406776186298536|-0.5493455772585353|0|0|False|1|1
63095|1,2,5-trichloro-3-(2,6-dichlorophenyl)benzene|Clc1cc(Cl)c(Cl)c(-c2c(Cl)cccc2Cl)c1|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|2.0267441738138|-0.8214144052480645|0|0|False|1|1
63096|1,2,4-trichloro-5-(2,6-dichlorophenyl)benzene|Clc1cc(Cl)c(-c2c(Cl)cccc2Cl)cc1Cl|17|326.437|6.620600000000001|0.0|0|0|0.0|1|2|2|17|0|0.5165015321569533|0.2688858291871013|1.9711217657870428|-0.6344598898197058|0|0|False|1|1
63097|1,2,3,5-tetrachloro-4-(2,3,6-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1Cl|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.428758481986055|-0.5470354869980578|0|0|False|1|1
63098|1,2,3,4-tetrachloro-5-(2,4,6-trichlorophenyl)benzene|Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1|19|395.3270000000001|7.9274|0.0|0|0|0.0|1|2|2|19|0|0.3397360631509804|0.2793108804048729|2.404167712755287|-0.3997762233189631|0|0|False|1|1
63099|1,2,3-trichloro-5-phenylbenzene|Clc1cc(-c2ccccc2)cc(Cl)c1Cl|15|257.547|5.313800000000002|0.0|0|0|0.0|1|2|2|15|0|0.6070627742416598|0.2518132599422518|1.6765924594632562|-0.6131381678341401|0|0|False|1|1
63100|1,3-dichloro-2-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2c(Cl)cccc2Cl)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.8828166571665133|-0.8391662348459435|0|0|False|1|1
63101|1,2,3-trichloro-5-(3-chlorophenyl)benzene|Clc1cccc(-c2cc(Cl)c(Cl)c(Cl)c2)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590728|0.2607162371296719|1.846703370453227|-0.9020783971604436|0|0|False|1|1
63102|1,2,3-trichloro-4-(3-chlorophenyl)benzene|Clc1cccc(-c2ccc(Cl)c(Cl)c2Cl)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590728|0.2607162371296719|1.846621552271408|-0.9610861257581936|0|0|False|1|1
63103|1,2-dichloro-3-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2cccc(Cl)c2Cl)c(Cl)c1|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.7503215522714086|-1.1892936412057562|0|0|False|1|1
63104|1,2-dichloro-4-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2ccc(Cl)c(Cl)c2)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.7323719019217592|-1.0556242125903812|0|0|False|1|1
63105|1,2,3,5-tetrachloro-4-phenylbenzene|Clc1cc(Cl)c(-c2ccccc2)c(Cl)c1Cl|16|291.9920000000001|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.4485827200765191|0.2607162371296719|1.913237286537143|-0.5140102873280687|0|0|False|1|1
63106|1,3-dichloro-2-(2,4-dichlorophenyl)benzene|Clc1ccc(-c2c(Cl)cccc2Cl)c(Cl)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.748178545278401|-0.9720753055506312|0|0|False|1|1
63107|1,3,5-trichloro-2-(4-chlorophenyl)benzene|Clc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.7521844893343452|-0.6607220532563811|0|0|False|1|1
63108|1,2,4-trichloro-3-(2-chlorophenyl)benzene|Clc1ccccc1-c1c(Cl)ccc(Cl)c1Cl|16|291.992|5.967200000000001|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590729|0.2607162371296719|1.8298551187049767|-0.8149435593044436|0|0|False|1|1
63109|1,2-dichloro-3-(3,5-dichlorophenyl)benzene|Clc1cc(Cl)cc(-c2cccc(Cl)c2Cl)c1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.6072884054188125|0.2607162371296719|1.8538089648588207|-0.9984909537898188|0|0|False|1|1
63110|1,2,4-trichloro-3-(4-chlorophenyl)benzene|Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1|16|291.992|5.967200000000002|0.0|0|0|0.0|1|2|2|16|0|0.5680942305590729|0.2607162371296719|1.775546727096584|-0.8057342777970061|0|0|False|1|1
63111|3-(3-chlorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1|19|270.71899999999994|3.347520000000002|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6796412819181323|0.3911403342741372|1.7530771486527232|-1.7467390730409793|1|0|False|1|1
63114|3-(2-methylphenyl)-2-(2-pyridin-2-ylethenyl)quinazolin-4-one|Cc1ccccc1-n1c(C=Cc2ccccn2)nc2ccccc2c1=O|26|339.39800000000014|4.259520000000004|47.78|4|0|0.0454545454545454|3|4|4|26|0|0.5602122947012083|0.5458641193232543|2.193624226305765|-1.348252853225754|1|0|False|1|1
63115|3-(2-methylphenyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-one|Cc1ccccc1-n1c(C=Cc2cccnc2)nc2ccccc2c1=O|26|339.39800000000014|4.259520000000004|47.78|4|0|0.0454545454545454|3|4|4|26|0|0.5602122947012083|0.5458641193232543|2.168983538046657|-1.135825002615085|1|0|False|1|1
63116|3-(4-ethoxyphenyl)-2-methylquinazolin-4-one|CCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1|21|280.327|3.092820000000001|44.120000000000005|4|0|0.1764705882352941|3|3|3|21|0|0.7402080587769495|0.5648332864461472|1.7342951588937083|-1.4417534813492667|1|0|False|1|1
63117|2-ethyl-3-(2-methylphenyl)quinazolin-4-one|CCc1nc2ccccc2c(=O)n1-c1ccccc1C|20|264.328|3.256520000000002|34.89|3|0|0.1764705882352941|2|3|3|20|0|0.7117870968894493|0.4170685556368149|1.791552232638402|-1.37483755471763|1|0|False|1|1
63118|3-(2,3-dimethylphenyl)-2-methylquinazolin-4-one|Cc1cccc(-n2c(C)nc3ccccc3c2=O)c1C|20|264.32800000000003|3.310960000000001|34.89|3|0|0.1764705882352941|1|3|3|20|0|0.6755504536017877|0.388547266637243|1.8516674437430856|-1.23403548733668|1|0|False|1|1
63119|2-methyl-3-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]quinazolin-4-one|Cc1nc2ccccc2c(=O)n1CCn1c(C)nc2ccccc2c1=O|26|346.39|2.4234400000000003|69.78|6|0|0.2|3|4|4|26|0|0.5711888910581044|0.5659569355960876|2.0967392607734325|-0.8398758733787537|1|0|False|1|1
63120|2-methyl-3-(3-methylpyridin-2-yl)quinazolin-4-one|Cc1cccnc1-n1c(C)nc2ccccc2c1=O|19|251.289|2.39754|47.78|4|0|0.1333333333333333|1|3|3|19|0|0.6668888172981314|0.4785121193378432|1.999992533268108|-1.3075301166001894|1|0|False|1|1
63122|3-[2-(hydroxymethyl)phenyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1CO|20|266.29999999999995|2.1864200000000005|55.120000000000005|4|1|0.125|2|3|3|20|0|0.7732002374532424|0.642654982217018|1.930256686079696|-0.7219933686384998|1|0|False|1|1
63123|2-benzyl-1-methylquinazolin-4-one|Cn1c(Cc2ccccc2)nc(=O)c2ccccc21|19|250.301|2.5243|34.89|3|0|0.125|2|3|3|19|0|0.7001847128647359|0.4082512660576728|1.8338008316364045|-0.6909212514410842|1|0|False|1|1
63124|6-methyl-4-phenyl-1H-quinazolin-2-one|Cc1ccc2[nH]c(=O)nc(-c3ccccc3)c2c1|18|236.27400000000003|2.8985200000000004|45.75|2|1|0.0666666666666666|1|3|3|18|0|0.7057349906131068|0.3921493605036183|1.9088059585362949|-0.6910915876821443|1|0|False|1|1
63127|3-methyl-6-nitroquinazolin-4-one|Cn1cnc2ccc([N+](=O)[O-])cc2c1=O|15|205.173|0.8416999999999998|78.03|5|0|0.1111111111111111|1|2|2|15|0|0.510136881259981|0.4507865108761528|2.1060779593292445|-1.6865125208766865|1|0|False|1|1
63128|6-bromo-7-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;hydrobromide|O=C(CC1NCCCC1O)Cn1cnc2cc(Cl)c(Br)cc2c1=O|24|414.68700000000007|1.8845|84.22|6|2|0.4375|4|3|2|24|4|0.7979774205963522|0.7741658582243801|3.548551096977289|-0.0501386937487458|1|0|False|1|1
63129|6-bromo-7-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one|O=C(CC1NCCCC1O)Cn1cnc2cc(Cl)c(Br)cc2c1=O|24|414.68700000000007|1.8845|84.22|6|2|0.4375|4|3|2|24|4|0.7979774205963522|0.7741658582243801|3.548551096977289|-0.0501386937487458|1|0|False|1|1
63130|3-(2,4-difluorophenyl)-2-hydrazinylquinazolin-4-one|NNc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F|21|288.25699999999995|1.9495|72.94|5|2|0.0|2|3|3|21|0|0.5581860791335977|0.7168859054603012|2.148390947681192|-1.6367090863876812|1|0|False|1|1
63132|3-(3-chlorophenyl)-1-(2-piperidin-1-ylacetyl)-2H-quinazolin-4-one;hydrochloride|O=C1c2ccccc2N(C(=O)CN2CCCCC2)CN1c1cccc(Cl)c1|27|383.879|3.7768000000000033|43.86000000000001|3|0|0.3333333333333333|3|4|2|27|0|0.8097743018364981|0.4899747491526496|2.3030301038498564|-1.512890332288708|1|0|False|1|1
63133|3-(3-chlorophenyl)-1-(2-piperidin-1-ylacetyl)-2H-quinazolin-4-one|O=C1c2ccccc2N(C(=O)CN2CCCCC2)CN1c1cccc(Cl)c1|27|383.879|3.7768000000000033|43.86000000000001|3|0|0.3333333333333333|3|4|2|27|0|0.8097743018364981|0.4899747491526496|2.3030301038498564|-1.512890332288708|1|0|False|1|1
63134|6-chloro-1-methyl-4-phenylquinazolin-2-one|Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21|19|270.719|3.2539000000000016|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.680268652398949|0.3909313976750995|1.9471386871142595|-1.095431245399242|1|0|False|1|1
63135|2-methyl-3-(3-methylphenyl)quinazolin-4-one|Cc1cccc(-n2c(C)nc3ccccc3c2=O)c1|19|250.301|3.002540000000001|34.89|3|0|0.125|1|3|3|19|0|0.6651208711795049|0.3819147318421383|1.7370489435245169|-1.5942273176720845|1|0|False|1|1
63137|3-(4-methoxyphenyl)-2-methylquinazolin-4-one|COc1ccc(-n2c(C)nc3ccccc3c2=O)cc1|20|266.3|2.70272|44.120000000000005|4|0|0.125|2|3|3|20|0|0.7160070377288141|0.5133757696916493|1.6770105322335418|-1.2172504034069298|1|0|False|1|1
63140|6-chloro-1-(cyclopropylmethyl)-4-phenylquinazolin-2-one|O=c1nc(-c2ccccc2)c2cc(Cl)ccc2n1CC1CC1|22|310.7840000000001|4.126900000000003|34.89|3|0|0.2222222222222222|3|4|3|22|0|0.7288847103406293|0.4748803906625175|2.0761739066373064|-1.3110983836793684|1|0|False|1|1
63141|3-(2,4-dimethylphenyl)-6,8-diiodo-2-methylquinazolin-4-one|Cc1ccc(-n2c(C)nc3c(I)cc(I)cc3c2=O)c(C)c1|22|516.1200000000002|4.520160000000003|34.89|3|0|0.1764705882352941|1|3|3|22|0|0.4465650399649298|0.4579755816651072|2.573268741802142|-1.4092614229418006|0|0|False|1|1
63142|3-phenyl-2-pyridin-2-ylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccn2)n1-c1ccccc1|23|299.333|3.447700000000001|47.78|4|0|0.0|2|4|4|23|0|0.5693740264083118|0.483855776858761|1.8420881892634269|-1.1358089345829046|1|0|False|1|1
63143|3-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-6-iodo-2-methylquinazolin-4-one|Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(N=Cc2ccccc2O)cc1|28|481.2930000000001|4.754920000000004|67.48|5|1|0.0454545454545454|3|4|4|28|0|0.3392965924702377|0.7860173825348588|2.476545236970356|-1.5445205421784145|1|1|False|1|1
63144|3-(2-methylphenyl)-2-pyridin-4-ylquinazolin-4-one|Cc1ccccc1-n1c(-c2ccncc2)nc2ccccc2c1=O|24|313.3600000000001|3.756120000000003|47.78|4|0|0.05|2|4|4|24|0|0.5659819266990711|0.491693290245319|1.927625771022985|-1.0417288901636084|1|0|False|1|1
63146|2-ethyl-6-fluoro-3-phenylquinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1|20|268.291|3.087200000000001|34.89|3|0|0.125|2|3|3|20|0|0.7155419331090134|0.4184156322753745|1.8441311800068227|-1.8026514137351304|1|0|False|1|1
63147|2-ethyl-6-fluoro-3-(4-fluorophenyl)quinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1ccc(F)cc1|21|286.281|3.226300000000002|34.89|3|0|0.125|2|3|3|21|0|0.7246714166831635|0.4270610220321246|1.926784428776367|-1.7321312300533147|1|0|False|1|1
63148|3-(4-bromophenyl)-7-fluoro-2-methylquinazolin-4-one|Cc1nc2cc(F)ccc2c(=O)n1-c1ccc(Br)cc1|20|333.16|3.595720000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6820584481456138|0.4180832147792307|1.9303111250617668|-1.7340185304365807|1|0|False|1|1
63149|3-(2-methylphenyl)-2-(propylsulfanylmethyl)quinazolin-4-one|CCCSCc1nc2ccccc2c(=O)n1-c1ccccc1C|23|324.44900000000007|4.337320000000004|34.89|4|0|0.2631578947368421|5|3|3|23|0|0.6549719949960474|0.6047492939703251|2.0972194932535544|-1.4945441048380694|1|0|False|1|1
63150|2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-3-phenylquinazolin-4-one;hydrobromide|O=c1c2ccccc2nc(SCC2=NCCN2)n1-c1ccccc1|24|336.42|2.4795000000000007|59.28|6|1|0.1666666666666666|4|4|3|24|0|0.5873138165284182|0.7779094657633145|2.3494182861135275|-1.4439566275631586|1|0|False|1|1
63151|2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)-3-phenylquinazolin-4-one|O=c1c2ccccc2nc(SCC2=NCCN2)n1-c1ccccc1|24|336.42|2.4795000000000007|59.28|6|1|0.1666666666666666|4|4|3|24|0|0.5873138165284182|0.7779094657633145|2.3494182861135275|-1.4439566275631586|1|0|False|1|1
63152|6-(difluoromethylsulfanyl)-4-phenyl-1H-quinazolin-2-one|O=c1nc(-c2ccccc2)c2cc(SC(F)F)ccc2[nH]1|21|304.321|3.9048000000000016|45.75|3|1|0.0666666666666666|3|3|3|21|0|0.7463378269546762|0.6029890078404966|2.334909005047553|-1.2912185012504669|1|0|False|1|1
63153|3-(5-methyl-2-phenylpyrazol-3-yl)quinazolin-4-one|Cc1cc(-n2cnc3ccccc3c2=O)n(-c2ccccc2)n1|23|302.33700000000005|2.8798200000000005|52.71|5|0|0.0555555555555555|2|4|4|23|0|0.5719147615124889|0.5134938277564528|2.156650679977277|-1.4856238748808523|1|0|False|1|1
63154|3-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1Cc1nc2ccc(Cl)cc2[nH]1|28|386.842|4.641500000000002|63.57|4|1|0.0454545454545454|3|5|5|28|0|0.4909039890886096|0.5930719825506289|2.136196475244276|-1.4843187654544217|1|0|False|1|1
63155|3-(1,3-benzothiazol-2-ylmethyl)-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1Cc1nc2ccccc2s1|27|369.44900000000007|4.7215000000000025|47.78|5|0|0.0454545454545454|3|5|5|27|0|0.4621996650562192|0.4784748513334646|2.02367596183802|-1.507423603515882|1|0|False|1|1
63156|3-(2-methylphenyl)-2-(3,3,3-trifluoro-2-oxopropyl)quinazolin-4-one|Cc1ccccc1-n1c(CC(=O)C(F)(F)F)nc2ccccc2c1=O|25|346.30800000000005|3.3680200000000022|51.96|4|0|0.1666666666666666|3|3|3|25|0|0.7306340385194132|0.6311131382149926|2.247136186009419|-1.139949374956744|1|0|False|1|1
63157|2-[(2-chlorophenoxy)methyl]-3-(1,3-thiazol-2-yl)quinazolin-4-one|O=c1c2ccccc2nc(COc2ccccc2Cl)n1-c1nccs1|25|369.833|4.074600000000002|57.01|6|0|0.0555555555555555|4|4|4|25|0|0.5436817614175529|0.5971884060188676|2.1939993921302783|-1.8346119616007408|1|0|False|1|1
63158|6-amino-3-[2-(fluoromethyl)phenyl]-2-methylquinazolin-4-one|Cc1nc2ccc(N)cc2c(=O)n1-c1ccccc1CF|21|283.306|2.745820000000001|60.91|4|1|0.125|2|3|3|21|0|0.7355686679274789|0.6721383697028273|2.305120021996707|-1.0184587649504615|1|0|False|1|1
63159|6-amino-2-(ethoxymethyl)-3-(2-methylphenyl)quinazolin-4-one|CCOCc1nc2ccc(N)cc2c(=O)n1-c1ccccc1C|23|309.369|2.812820000000001|70.14000000000001|5|1|0.2222222222222222|4|3|3|23|0|0.7523620646168794|0.8309689185284794|2.195011488950165|-1.212478495735969|1|0|False|1|1
63160|7-chloro-3-(2-chlorophenyl)-2-methylquinazolin-4-one|Cc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1Cl|20|305.164|4.000920000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6808472491641419|0.4067505892821207|1.9211553558309973|-1.52026606775888|1|0|False|1|1
63161|3-(4-fluorophenyl)-6-iodo-2-methylquinazolin-4-one|Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1|20|380.16|3.437820000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6067137150872709|0.4362606755431126|2.038513872314516|-2.06426024729208|1|0|False|1|1
63165|3-[[(2-methylanilino)methylamino]methyl]quinazolin-4-one;dihydrochloride|Cc1ccccc1NCNCn1cnc2ccccc2c1=O|22|294.35800000000006|2.32162|58.95|5|2|0.1764705882352941|5|3|3|22|0|0.559903668473618|0.824604433294303|2.328986097571372|-1.1040482378798453|1|0|False|1|1
63166|3-[[(2-methylanilino)methylamino]methyl]quinazolin-4-one|Cc1ccccc1NCNCn1cnc2ccccc2c1=O|22|294.35800000000006|2.32162|58.95|5|2|0.1764705882352941|5|3|3|22|0|0.559903668473618|0.824604433294303|2.328986097571372|-1.1040482378798453|1|0|False|1|1
63167|3-[4-(1H-benzimidazol-2-yl)phenyl]-6-iodo-2-phenylquinazolin-4-one|O=c1c2cc(I)ccc2nc(-c2ccccc2)n1-c1ccc(-c2nc3ccccc3[nH]2)cc1|33|540.3640000000003|6.200600000000005|63.57|4|1|0.0|3|6|6|33|0|0.2721288013880767|0.4889542521710002|2.2884845029714747|-1.304131518945788|0|1|False|1|1
63168|3-[4-(1H-benzimidazol-2-yl)phenyl]-6,8-dibromo-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(-c2nc3ccccc3[nH]2)cc1|29|510.1890000000002|5.762420000000004|63.57|4|1|0.0454545454545454|2|5|5|29|0|0.3286397232220772|0.5718743329208498|2.4011394349595943|-1.2340263823938211|0|1|False|1|1
63169|3-[2-(dimethylamino)ethyl]-6-iodo-2-methylquinazolin-4-one|Cc1nc2ccc(I)cc2c(=O)n1CCN(C)C|18|357.1950000000001|1.87112|38.13|4|0|0.3846153846153846|3|2|2|18|0|0.787688149515525|0.527484925234005|2.2801385029149905|-2.0899012444919225|1|0|False|1|1
63172|2-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one|Cc1ccc(N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1|34|470.5980000000002|4.135020000000004|58.44|6|0|0.2222222222222222|5|5|4|34|0|0.3242271778735983|0.6498694606643796|2.090334938576863|-1.8549769454696643|1|1|True|1|1
63173|2-(2-fluorophenyl)-1-propan-2-ylquinazolin-4-one|CC(C)n1c(-c2ccccc2F)nc(=O)c2ccccc21|21|282.318|3.7835000000000014|34.89|3|0|0.1764705882352941|2|3|3|21|0|0.7165708029359674|0.426328298431451|2.0419281054386875|-1.2786268728619572|1|0|False|1|1
63174|2-[4-(benzylideneamino)phenyl]-3-(4-nitrophenyl)quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccccc3)cc2)n1-c1ccc([N+](=O)[O-])cc1|34|446.4660000000001|5.7115000000000045|90.39|6|0|0.0|5|5|5|34|0|0.1963748069336482|0.5404705689249312|2.2884314420733656|-1.379679909403865|0|1|False|1|1
63175|3-(4-aminophenyl)-2-[4-(benzylideneamino)phenyl]quinazolin-4-one|Nc1ccc(-n2c(-c3ccc(N=Cc4ccccc4)cc3)nc3ccccc3c2=O)cc1|32|416.48400000000015|5.385500000000004|73.27000000000001|5|1|0.0|4|5|5|32|0|0.3154868935062049|0.669983085570467|2.2325625607265422|-1.1178006062587846|0|1|True|1|1
63176|6,8-dibromo-2-phenylmethoxy-3-(1,3-thiazol-2-yl)quinazolin-4-one|O=c1c2cc(Br)cc(Br)c2nc(OCc2ccccc2)n1-c1nccs1|26|493.1800000000002|4.946200000000003|57.01|6|0|0.0555555555555555|4|4|4|26|0|0.4042606710768978|0.6326563416182224|2.594875027925198|-1.2519187872395692|1|1|False|1|1
63179|3-[2-[1-(morpholin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2n1CN1CCOCC1|39|513.6010000000003|5.359100000000006|65.18|7|0|0.15625|5|7|6|39|0|0.3106218393203233|0.3872172997723253|2.4814488688435574|-0.9375903342287384|0|1|False|1|1
63180|2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one|COc1ccc2nc(-c3ccc(OCC(O)CNC(C)(C)C)cc3)n(C)c(=O)c2c1|30|411.5020000000002|2.7369000000000003|85.60999999999999|7|2|0.391304347826087|7|3|3|30|2|0.6218627403540166|0.7868985527603624|2.740722608754864|-0.731266869434719|1|0|False|1|1
63181|2-[(2,5-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]-6-propan-2-yloxyquinazolin-4-one|COc1ccc(OC)c(Cc2nc3ccc(OC(C)C)cc3c(=O)n2CCN(C)C)c1|31|425.5290000000002|3.3533000000000017|65.82|7|0|0.4166666666666667|9|3|3|31|0|0.5238556537686174|0.5639388213126117|2.3754028091480155|-1.1732700563826517|1|0|False|1|1
63182|6,8-dibromo-2-(butan-2-ylsulfanylmethyl)-3-(2-chlorophenyl)quinazolin-4-one|CCC(C)SCc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1Cl|26|516.6860000000001|6.595800000000005|34.89|4|0|0.2631578947368421|5|3|3|26|2|0.383468944834226|0.6619546106336611|3.0658440988445568|-1.1253676187699269|0|0|False|1|1
63183|6,8-dibromo-2-(tert-butylsulfonylmethyl)-3-(2-methoxyphenyl)quinazolin-4-one|COc1ccccc1-n1c(CS(=O)(=O)C(C)(C)C)nc2c(Br)cc(Br)cc2c1=O|29|544.265|4.6326000000000045|78.25999999999999|6|0|0.3|4|3|3|29|0|0.479002001821402|0.7308058622211157|2.705623501402883|-0.912970330017217|0|0|False|1|1
63184|2-(4-chlorophenyl)-3-(4-oxoquinazolin-3-yl)propanal|O=CC(Cn1cnc2ccccc2c1=O)c1ccc(Cl)cc1|22|312.756|3.0326000000000013|51.96|4|0|0.1176470588235294|4|3|3|22|2|0.6957969649050451|0.6416964330929206|2.7214989555786424|-0.7061271851768546|1|0|False|1|1
63185|2-chloro-N'-(2-methyl-4-oxoquinazolin-3-yl)-N-phenyliminobenzenecarboximidamide|Cc1nc2ccccc2c(=O)n1N=C(N=Nc1ccccc1)c1ccccc1Cl|29|401.8570000000001|5.352120000000003|71.97|5|0|0.0454545454545454|3|4|4|29|0|0.2634070705794252|0.6413841022588864|2.6416451413014457|-1.1467931150782624|0|1|True|1|1
63186|3-(4-methylphenyl)-2-[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one;hydrochloride|Cc1ccc(-n2c(SC(CN3CCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1|34|476.6460000000002|4.263120000000003|58.440000000000005|6|0|0.4444444444444444|7|5|3|34|2|0.3766789603984147|0.738792061992003|3.029720526978739|-1.3791110916156384|1|1|False|1|1
63187|3-(4-methylphenyl)-2-[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one|Cc1ccc(-n2c(SC(CN3CCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1|34|476.6460000000002|4.263120000000003|58.440000000000005|6|0|0.4444444444444444|7|5|3|34|2|0.3766789603984147|0.738792061992003|3.029720526978739|-1.3791110916156384|1|1|False|1|1
63188|7-chloro-2-[3-(dimethylamino)propylsulfanyl]-3-(3-fluorophenyl)quinazolin-4-one|CN(C)CCCSc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(F)c1|26|391.8990000000001|4.222000000000003|38.13|5|0|0.2631578947368421|6|3|3|26|0|0.3579704522100134|0.6862184118093035|2.2144931354067587|-2.259650422565369|1|0|False|1|1
63190|3-(2-phenylpyrazol-3-yl)quinazolin-4-one|O=c1c2ccccc2ncn1-c1ccnn1-c1ccccc1|22|288.31|2.571400000000001|52.71|5|0|0.0|2|4|4|22|0|0.5694141580608737|0.5043391192147876|2.231195073163088|-1.4334658240371274|1|0|False|1|1
63191|3-[3-(2,4-dichlorophenyl)-3-oxopropyl]quinazolin-4-one|O=C(CCn1cnc2ccccc2c1=O)c1ccc(Cl)cc1Cl|23|347.201|3.976300000000002|51.96|4|0|0.1176470588235294|4|3|3|23|0|0.6711380545083226|0.6668223486250973|1.998926518535964|-1.5462812105404269|1|0|False|1|1
63192|1-acetyl-2-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2H-quinazolin-4-one|COc1ccc(N2C(=O)c3ccccc3N(C(C)=O)C2c2ccc(OC)cc2OC)cc1|32|432.4760000000002|4.424500000000004|68.31|5|0|0.2|5|4|3|32|2|0.5969078746062348|0.7930361480165329|2.7766801979306805|-0.3820190207695529|1|1|False|1|1
63193|7-chloro-3-(3-methyl-1,2-oxazol-5-yl)-2-phenylquinazolin-4-one|Cc1cc(-n2c(-c3ccccc3)nc3cc(Cl)ccc3c2=O)on1|24|337.76600000000013|4.002520000000002|60.92|5|0|0.0555555555555555|2|4|4|24|0|0.5543457927335866|0.5515936929863015|2.375894342451557|-1.3406712717715248|1|0|False|1|1
63194|6-chloro-2-ethyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|CCc1nc2ccc(Cl)cc2c(=O)n1-c1cc(C)no1|20|289.722|2.897920000000001|60.92|5|0|0.2142857142857142|2|3|3|20|0|0.7276045105998807|0.5888323783473258|2.584183377809021|-1.7653000415512303|1|0|False|1|1
63195|2-methyl-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F|22|304.271|3.712920000000002|34.89|3|0|0.125|1|3|3|22|0|0.6866505271527078|0.4064250346333665|1.987935715320425|-1.2812254751467542|1|0|False|1|1
63196|2-methyl-3-(2-methylphenyl)quinazolin-4-one;hydrochloride|Cc1ccccc1-n1c(C)nc2ccccc2c1=O|19|250.301|3.002540000000001|34.89|3|0|0.125|1|3|3|19|0|0.6651208711795049|0.3819147318421383|1.7315386871142593|-1.2463645080306631|1|0|False|1|1
63197|1-[2-(dimethylamino)ethyl]-2-pyridin-2-yl-2,3-dihydroquinazolin-4-one|CN(C)CCN1c2ccccc2C(=O)NC1c1ccccn1|22|296.374|1.8918|48.47|4|1|0.2941176470588235|4|3|2|22|2|0.9358595844725108|0.6639168032881395|2.889189065468754|-1.0330735913883458|1|0|False|1|1
63198|2-methyl-3-(2-methylphenyl)-1,2-dihydroquinazolin-4-one|Cc1ccccc1N1C(=O)c2ccccc2NC1C|19|252.31700000000004|3.413320000000001|32.34|2|1|0.1875|1|3|2|19|2|0.8431249764620978|0.3332999912172152|2.5881289375208|-0.4912911054316893|1|0|False|1|1
63199|3-(2,6-dimethylphenyl)-2-methylquinazolin-4-one|Cc1cccc(C)c1-n1c(C)nc2ccccc2c1=O|20|264.32800000000003|3.3109600000000023|34.89|3|0|0.1764705882352941|1|3|3|20|0|0.6755504536017877|0.388547266637243|1.9063943668200096|-1.00503070516598|1|0|False|1|1
63200|3-(3-fluorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1cccc(F)c1|19|254.26399999999995|2.8332200000000007|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6689525350253772|0.3830271210220826|1.7741053537809286|-1.859032690831453|1|0|False|1|1
63201|3-(3-chloro-2-methylphenyl)-2-methylquinazolin-4-one|Cc1c(Cl)cccc1-n1c(C)nc2ccccc2c1=O|20|284.74600000000004|3.655940000000002|34.89|3|0|0.125|1|3|3|20|0|0.6834566741085927|0.3977081200833272|1.8949663448419864|-1.42460692275198|1|0|False|1|1
63203|3-(2,4-dichlorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl|20|305.164|4.000920000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6808472491641419|0.4067505892821207|1.875042718468361|-1.5184881014799798|1|0|False|1|1
63204|6-chloro-4-phenyl-1H-quinazolin-2-one|O=c1nc(-c2ccccc2)c2cc(Cl)ccc2[nH]1|18|256.69199999999995|3.243500000000002|45.75|2|1|0.0|1|3|3|18|0|0.7264670785330785|0.4016244129852601|1.9262201597197264|-0.8813699969743776|1|0|False|1|1
63208|2-methyl-3-phenyl-1-(2-piperidin-1-ylacetyl)-2H-quinazolin-4-one;hydrate;hydrochloride|CC1N(c2ccccc2)C(=O)c2ccccc2N1C(=O)CN1CCCCC1|27|363.4610000000002|3.5119000000000025|43.86000000000001|3|0|0.3636363636363636|3|4|2|27|2|0.8381512873199127|0.4814562205825362|2.730678145183417|-1.031442431608367|1|0|False|1|1
63209|2-methyl-3-phenyl-1-(2-piperidin-1-ylacetyl)-2H-quinazolin-4-one|CC1N(c2ccccc2)C(=O)c2ccccc2N1C(=O)CN1CCCCC1|27|363.4610000000002|3.5119000000000025|43.86000000000001|3|0|0.3636363636363636|3|4|2|27|2|0.8381512873199127|0.4814562205825362|2.730678145183417|-1.031442431608367|1|0|False|1|1
63210|3-anilino-2-(2-phenylhydrazinyl)quinazolin-4-one|O=c1c2ccccc2nc(NNc2ccccc2)n1Nc1ccccc1|26|343.39000000000004|3.710700000000002|70.98|6|3|0.0|5|4|4|26|0|0.4819602620079051|0.6741769504813058|2.2128520668862386|-0.9477426443593768|1|0|False|1|1
63213|1,3-dimethyl-2-sulfanylidenequinazolin-4-one|Cn1c(=O)c2ccccc2n(C)c1=S|14|206.27|1.60649|26.93|4|0|0.2|0|2|2|14|0|0.6121822308799539|0.34086937359931|2.1213728933844465|-0.9696582407550428|1|0|False|1|1
63214|3-(4-ethoxyphenyl)-2-hydrazinylquinazolin-4-one|CCOc1ccc(-n2c(NN)nc3ccccc3c2=O)cc1|22|296.33000000000004|2.07|82.16999999999999|6|2|0.125|4|3|3|22|0|0.5687052026984197|0.7707666397441897|2.003213467076866|-1.389998431082277|1|0|False|1|1
63216|1-(2-morpholin-4-ylacetyl)-3-phenyl-2H-quinazolin-4-one|O=C1c2ccccc2N(C(=O)CN2CCOCC2)CN1c1ccccc1|26|351.406|1.9697|53.09000000000001|4|0|0.3|3|4|2|26|0|0.8484338927284223|0.5715032349487246|2.264545683795644|-1.4005984173795003|1|0|False|1|1
63217|2-methyl-1-(2-morpholin-4-ylacetyl)-3-phenyl-2H-quinazolin-4-one;hydrochloride|CC1N(c2ccccc2)C(=O)c2ccccc2N1C(=O)CN1CCOCC1|27|365.4330000000002|2.3582|53.09|4|0|0.3333333333333333|3|4|2|27|2|0.8379666927905729|0.5819320174752499|2.7888089144141848|-1.2046307707074373|1|0|False|1|1
63218|2-methyl-1-(2-morpholin-4-ylacetyl)-3-phenyl-2H-quinazolin-4-one|CC1N(c2ccccc2)C(=O)c2ccccc2N1C(=O)CN1CCOCC1|27|365.4330000000002|2.3582|53.09|4|0|0.3333333333333333|3|4|2|27|2|0.8379666927905729|0.5819320174752499|2.7888089144141848|-1.2046307707074373|1|0|False|1|1
63219|2-methyl-3-(4-methylphenyl)quinazolin-4-one|Cc1ccc(-n2c(C)nc3ccccc3c2=O)cc1|19|250.30100000000004|3.002540000000001|34.89|3|0|0.125|1|3|3|19|0|0.665120871179505|0.3819147318421383|1.6713156101911828|-1.397397846955558|1|0|False|1|1
63222|2-butyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one;oxalic acid|CCCCc1nc2ccccc2c(=O)n1CC#CCN1CCCC1|24|323.4400000000001|2.838300000000001|38.13|4|0|0.5|5|3|2|24|0|0.7942750808973457|0.558346607155274|2.354391924869139|-1.2431137740302376|1|0|False|1|1
63223|2-butyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one|CCCCc1nc2ccccc2c(=O)n1CC#CCN1CCCC1|24|323.4400000000001|2.838300000000001|38.13|4|0|0.5|5|3|2|24|0|0.7942750808973457|0.558346607155274|2.354391924869139|-1.2431137740302376|1|0|False|1|1
63224|3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one|O=C(CC1NCCCC1O)Cn1cnc2ccccc2c1=O|22|301.34600000000006|0.4685999999999995|84.22|6|2|0.4375|4|3|2|22|4|0.8573275410268322|0.6813642535603585|3.2011461933920025|0.1703788742744592|1|0|False|1|1
63225|6-amino-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylquinazolin-4-one|Cc1cc(-n2c(C)nc3ccc(N)cc3c2=O)cc(C)c1O|22|295.34200000000004|2.598760000000001|81.14|5|2|0.1764705882352941|1|3|3|22|0|0.6761138874444804|0.6785271711128191|2.2761995110329103|-0.8849112041516958|1|0|False|1|1
63227|1-naphthalen-1-yl-2,3-dihydroquinazolin-4-one|O=C1NCN(c2cccc3ccccc23)c2ccccc21|21|274.32300000000004|3.6788000000000025|32.34|2|1|0.0555555555555555|1|4|3|21|0|0.7338571550726422|0.3757005468599741|2.1419781117473065|-0.1759623087550999|1|0|False|1|1
63228|2-(4-methoxyphenyl)-3-propan-2-ylquinazolin-4-one|COc1ccc(-c2nc3ccccc3c(=O)n2C(C)C)cc1|22|294.35400000000004|3.653000000000002|44.12|4|0|0.2222222222222222|3|3|3|22|0|0.7402819651998733|0.575169541805871|1.8654300569386173|-0.99388145227605|1|0|False|1|1
63231|6-chloro-3-(2,4-dimethylphenyl)-2-methylquinazolin-4-one|Cc1ccc(-n2c(C)nc3ccc(Cl)cc3c2=O)c(C)c1|21|298.7730000000001|3.9643600000000014|34.89|3|0|0.1764705882352941|1|3|3|21|0|0.681274605121632|0.4041547765775833|1.9646250527929112|-1.634045383907505|1|0|False|1|1
63232|7-butoxy-3-[3-(diethylamino)propyl]quinazolin-4-one;oxalic acid|CCCCOc1ccc2c(=O)n(CCCN(CC)CC)cnc2c1|24|331.46000000000004|3.3073000000000023|47.36|5|0|0.5789473684210527|10|2|2|24|0|0.6267745819889774|0.4782022536806445|2.165102261003593|-1.4669398029227336|1|0|False|1|1
63233|7-butoxy-3-[3-(diethylamino)propyl]quinazolin-4-one|CCCCOc1ccc2c(=O)n(CCCN(CC)CC)cnc2c1|24|331.46000000000004|3.3073000000000023|47.36|5|0|0.5789473684210527|10|2|2|24|0|0.6267745819889774|0.4782022536806445|2.165102261003593|-1.4669398029227336|1|0|False|1|1
63234|3-(2-hydroxy-4-methylphenyl)-2-methylquinazolin-4-one|Cc1ccc(-n2c(C)nc3ccccc3c2=O)c(O)c1|20|266.3|2.70814|55.120000000000005|4|1|0.125|1|3|3|20|0|0.7364434156398276|0.6022280118192187|1.9941987624244035|-0.81361176507443|1|0|False|1|1
63235|2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(CF)nc2ccccc2c1=O|20|268.291|3.1636200000000017|34.89|3|0|0.125|2|3|3|20|0|0.7152242306740467|0.4186322812557922|1.9925352285898168|-1.23649177304548|1|0|False|1|1
63236|8-chloro-1-(cyclopropylmethyl)-4-phenylquinazolin-2-one|O=c1nc(-c2ccccc2)c2cccc(Cl)c2n1CC1CC1|22|310.7840000000001|4.126900000000003|34.89|3|0|0.2222222222222222|3|4|3|22|0|0.7288847103406293|0.4748803906625175|2.1893761044395035|-1.139215099353109|1|0|False|1|1
63237|6-chloro-2-methyl-3-pyrimidin-2-ylquinazolin-4-one|Cc1nc2ccc(Cl)cc2c(=O)n1-c1ncccn1|19|272.695|2.1375199999999994|60.67|5|0|0.0769230769230769|1|3|3|19|0|0.6808513021278089|0.5333784226573788|2.1750386871142613|-1.6567456934703475|1|0|False|1|1
63238|3-phenyl-2-pyridin-4-ylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccncc2)n1-c1ccccc1|23|299.333|3.447700000000002|47.78|4|0|0.0|2|4|4|23|0|0.5693740264083118|0.483855776858761|1.8341795919783583|-1.1080415123348175|1|0|False|1|1
63239|2-methyl-3-[[5-(4-methylanilino)-1,3,4-oxadiazol-2-yl]methyl]quinazolin-4-one|Cc1ccc(Nc2nnc(Cn3c(C)nc4ccccc4c3=O)o2)cc1|26|347.3780000000001|3.1882400000000013|85.84|7|1|0.1578947368421052|4|4|4|26|0|0.6100723850262384|0.6366631520949255|2.235094720232892|-1.8812646515935607|1|0|False|1|1
63240|6-fluoro-2-methyl-3-phenylquinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1ccccc1|19|254.264|2.8332200000000007|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6689525350253772|0.3830271210220826|1.7713233024988746|-1.77283788183519|1|0|False|1|1
63241|6-fluoro-2-methyl-3-(4-methylphenyl)quinazolin-4-one|Cc1ccc(-n2c(C)nc3ccc(F)cc3c2=O)cc1|20|268.291|3.141640000000001|34.89|3|0|0.125|1|3|3|20|0|0.6792563516555836|0.3898242720068482|1.834327608578251|-1.7920314267343802|1|0|False|1|1
63242|6-fluoro-3-(2-fluorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1ccccc1F|20|272.254|2.9723200000000016|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6822919323319457|0.3910349454018346|1.934756729457371|-1.7852174299215302|1|0|False|1|1
63243|6-fluoro-2-methyl-3-(2-nitrophenyl)quinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1ccccc1[N+](=O)[O-]|22|299.261|2.7414200000000006|78.03|5|0|0.0666666666666666|2|3|3|22|0|0.5381681758778908|0.6071483714454672|2.1125420204906664|-1.7847801017486185|1|0|False|1|1
63244|2-ethyl-6-fluoro-3-(3-methylphenyl)quinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1cccc(C)c1|21|282.318|3.395620000000002|34.89|3|0|0.1764705882352941|2|3|3|21|0|0.7217894828957335|0.4256337168299833|1.9643309737568104|-2.0306616114318863|1|0|False|1|1
63245|2-ethyl-6-fluoro-3-(3-fluorophenyl)quinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1cccc(F)c1|21|286.281|3.226300000000001|34.89|3|0|0.125|2|3|3|21|0|0.7246714166831635|0.4270610220321246|1.998247010262677|-1.9167565335343624|1|0|False|1|1
63246|3-(4-chlorophenyl)-2-ethyl-6-fluoroquinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1ccc(Cl)cc1|21|302.736|3.7406000000000015|34.89|3|0|0.125|2|3|3|21|0|0.7225645540114719|0.4355050578833242|1.9207249763643723|-1.9647792926700287|1|0|False|1|1
63247|7-fluoro-3-(4-methoxyphenyl)-2-methylquinazolin-4-one|COc1ccc(-n2c(C)nc3cc(F)ccc3c2=O)cc1|21|284.29|2.841820000000001|44.120000000000005|4|0|0.125|2|3|3|21|0|0.726537767843519|0.5241835512877787|1.8458430989197847|-1.53033746518841|1|0|False|1|1
63248|2-methyl-3-(2-phenylethyl)quinazolin-4-one|Cc1nc2ccccc2c(=O)n1CCc1ccccc1|20|264.3279999999999|2.947620000000001|34.89|3|0|0.1764705882352941|3|3|3|20|0|0.7286893478345402|0.4495013799501595|1.6702951057362636|-1.2167193979793498|1|0|False|1|1
63249|2-(bromomethyl)-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(CBr)nc2ccccc2c1=O|20|329.19700000000006|3.5890200000000023|34.89|3|0|0.125|2|3|3|20|0|0.6736491444431545|0.4471226137049028|2.004195147618157|-1.1518589641265802|1|0|False|1|1
63250|2-(ethoxymethyl)-3-(2-methylphenyl)quinazolin-4-one|CCOCc1nc2ccccc2c(=O)n1-c1ccccc1C|22|294.35400000000004|3.230620000000002|44.12|4|0|0.2222222222222222|4|3|3|22|0|0.7417679391418036|0.6050640171630605|1.972380500043899|-1.2196194426171183|1|0|False|1|1
63251|3-(2-methylphenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)quinazolin-4-one;hydrobromide|Cc1ccccc1-n1c(CSC2=NCCCN2)nc2ccccc2c1=O|26|364.4740000000001|3.276620000000001|59.28|6|1|0.25|3|4|3|26|0|0.7748229043686893|0.7625638785359891|2.477557829544633|-1.3047842111009964|1|0|False|1|1
63252|3-(2-methylphenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)quinazolin-4-one|Cc1ccccc1-n1c(CSC2=NCCCN2)nc2ccccc2c1=O|26|364.4740000000001|3.276620000000001|59.28|6|1|0.25|3|4|3|26|0|0.7748229043686893|0.7625638785359891|2.477557829544633|-1.3047842111009964|1|0|False|1|1
63253|3-(2-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)quinazolin-4-one;hydrobromide|O=c1c2ccccc2nc(CSC2=NCCN2)n1-c1ccccc1Cl|25|370.865|3.2315000000000014|59.28|6|1|0.1666666666666666|3|4|3|25|0|0.768562260214359|0.7662416726321457|2.468047021213524|-1.4728276685290729|1|0|False|1|1
63254|3-(2-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)quinazolin-4-one|O=c1c2ccccc2nc(CSC2=NCCN2)n1-c1ccccc1Cl|25|370.865|3.2315000000000014|59.28|6|1|0.1666666666666666|3|4|3|25|0|0.768562260214359|0.7662416726321457|2.468047021213524|-1.4728276685290729|1|0|False|1|1
63255|6-(difluoromethoxy)-4-phenyl-1H-quinazolin-2-one|O=c1nc(-c2ccccc2)c2cc(OC(F)F)ccc2[nH]1|21|288.253|3.1915000000000004|54.98|3|1|0.0666666666666666|3|3|3|21|0|0.804911964913151|0.6179117340618228|2.153690543509091|-1.154796853829514|1|0|False|1|1
63256|2-methyl-3-(5-methyl-2-phenylpyrazol-3-yl)quinazolin-4-one|Cc1cc(-n2c(C)nc3ccccc3c2=O)n(-c2ccccc2)n1|24|316.36400000000003|3.1882400000000013|52.71|5|0|0.1052631578947368|2|4|4|24|0|0.5705298392039639|0.522293647265651|2.155419426063596|-1.4984380513944835|1|0|False|1|1
63257|4-(3-hydroxyphenyl)-7-methyl-1-propan-2-ylquinazolin-2-one|Cc1ccc2c(-c3cccc(O)c3)nc(=O)n(C(C)C)c2c1|22|294.35400000000004|3.658420000000003|55.120000000000005|4|1|0.2222222222222222|2|3|3|22|0|0.7844530683662226|0.6707400048563976|2.3034623231388363|-0.7858552171742772|1|0|False|1|1
63258|3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-phenylquinazolin-4-one|Cc1cc2nc(Cn3c(-c4ccccc4)nc4ccccc4c3=O)[nH]c2cc1C|29|380.4510000000002|4.604940000000003|63.57|4|1|0.125|3|5|5|29|0|0.4972835338662006|0.5903377074837493|2.221612174268479|-1.2837228079525385|1|0|False|1|1
63259|3-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-phenylquinazolin-4-one|CC(C)CC(c1nc2ccccc2[nH]1)n1c(-c2ccccc2)nc2ccccc2c1=O|31|408.50500000000017|5.575300000000005|63.57|4|1|0.1923076923076923|5|5|5|31|2|0.4131188408065058|0.6500048905080923|2.779579082214063|-0.9427504719740744|0|1|False|1|1
63260|3-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-phenylquinazolin-4-one|CC(C)C(c1nc2ccccc2[nH]1)n1c(-c2ccccc2)nc2ccccc2c1=O|30|394.4780000000001|5.1852000000000045|63.57|4|1|0.16|4|5|5|30|2|0.4564578024068002|0.6288038525898331|2.7687781646655054|-0.9757527264922636|0|0|False|1|1
63261|3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CN1CCN(c2ccccc2Cl)CC1|25|354.8410000000001|2.829600000000001|41.370000000000005|5|0|0.2631578947368421|3|4|3|25|0|0.7249640942604719|0.6197575226858262|2.052677579696136|-1.679681842526513|1|0|False|1|1
63262|3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CN1CCN(c2ccccc2Cl)CC1|25|354.8410000000001|2.829600000000001|41.370000000000005|5|0|0.2631578947368421|3|4|3|25|0|0.7249640942604719|0.6197575226858262|2.052677579696136|-1.679681842526513|1|0|False|1|1
63263|3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one;dihydrochloride|CC(C)N1CCN(Cn2cnc3ccccc3c2=O)CC1|21|286.37900000000013|1.38|41.370000000000005|5|0|0.5|3|3|2|21|0|0.8546348347725532|0.5150968060055063|2.1264482358167847|-1.605621997440386|1|0|False|1|1
63264|3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinazolin-4-one|CC(C)N1CCN(Cn2cnc3ccccc3c2=O)CC1|21|286.37900000000013|1.38|41.370000000000005|5|0|0.5|3|3|2|21|0|0.8546348347725532|0.5150968060055063|2.1264482358167847|-1.605621997440386|1|0|False|1|1
63265|3-(2,4-dichlorophenyl)-2-(fluoromethyl)quinazolin-4-one|O=c1c2ccccc2nc(CF)n1-c1ccc(Cl)cc1Cl|21|323.154|4.162000000000002|34.89|3|0|0.0666666666666666|2|3|3|21|0|0.7095995164018022|0.4451638648719478|2.122599552635558|-1.4841683295914665|1|0|False|1|1
63266|2-[2-(dimethylamino)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one|Cc1ccc(-n2c(SCCN(C)C)nc3ccccc3c2=O)cc1|24|339.46400000000006|3.3478200000000022|38.13|5|0|0.2631578947368421|5|3|3|24|0|0.5277237930574494|0.6487640988598122|1.998085066433456|-1.8445707882965667|1|0|False|1|1
63267|3-[N-[(2,4-dihydroxyphenyl)methyl]anilino]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1N(Cc1ccc(O)cc1O)c1ccccc1|28|373.412|3.586020000000002|78.59|6|2|0.0909090909090909|4|4|4|28|0|0.5715846478419275|0.7477148881564797|2.55152389081651|-0.3703206730262892|1|0|True|1|1
63268|3-[2-(1,3-benzothiazol-2-yl)phenyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2s1|32|431.52000000000015|6.329400000000004|47.78|5|0|0.0|3|6|6|32|0|0.3289427112488005|0.3973371078729515|2.1562788274161786|-1.01730216742615|0|1|False|1|1
63269|3-(2-methylphenyl)-2-(2-oxopropyl)quinazolin-4-one|CC(=O)Cc1nc2ccccc2c(=O)n1-c1ccccc1C|22|292.338|2.8256200000000007|51.96|4|0|0.1666666666666666|3|3|3|22|0|0.745606510364871|0.5949636780591393|2.012786632621|-0.9922894526738908|1|0|False|1|1
63270|3-(2-methylphenyl)-2-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one|Cc1ccccc1-n1c(CC(=O)c2cccnc2)nc2ccccc2c1=O|27|355.3970000000001|3.514520000000002|64.85|5|0|0.0909090909090909|4|4|4|27|0|0.5255607361183403|0.6439642235111145|2.140117677814352|-1.1562435125773556|1|0|False|1|1
63271|3-(2-chlorophenyl)-2-(3,3,3-trifluoro-2-oxopropyl)quinazolin-4-one|O=C(Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(F)(F)F|25|366.726|3.713000000000002|51.96|4|0|0.1176470588235294|3|3|3|25|0|0.7096988582809562|0.6435952064765461|2.279168961929152|-1.2306263868055518|1|0|False|1|1
63272|2-(2-oxo-2-pyridin-3-ylethyl)-3-phenylquinazolin-4-one|O=C(Cc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccnc1|26|341.37000000000006|3.206100000000001|64.85|5|0|0.0476190476190476|4|4|4|26|0|0.5347636135196695|0.6345054317419166|2.056226655455564|-1.1365073921459925|1|0|False|1|1
63273|3-methyl-2-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one|Cn1c(CC(=O)c2cccnc2)nc2ccccc2c1=O|21|279.29900000000004|1.7538999999999998|64.85|5|0|0.125|3|3|3|21|0|0.68514071247788|0.6259760660621985|2.0870928512014|-1.1728821393412665|1|0|False|1|1
63274|2-[(4-nitrophenoxy)methyl]-3-pyridin-2-ylquinazolin-4-one|O=c1c2ccccc2nc(COc2ccc([N+](=O)[O-])cc2)n1-c1ccccn1|28|374.3560000000001|3.267900000000001|100.15|7|0|0.05|5|4|4|28|0|0.3925458668023948|0.5485094630800901|2.167322074577193|-1.6587145229898148|1|0|False|1|1
63275|2-[(2-chlorophenoxy)methyl]-3-pyridin-2-ylquinazolin-4-one|O=c1c2ccccc2nc(COc2ccccc2Cl)n1-c1ccccn1|26|363.804|4.013100000000003|57.01|5|0|0.05|4|4|4|26|0|0.5493382772220633|0.6353227038393383|2.076094064362445|-1.6371360315834815|1|0|False|1|1
63276|6-amino-3-(2-methylphenyl)-2-(trifluoromethyl)quinazolin-4-one|Cc1ccccc1-n1c(C(F)(F)F)nc2ccc(N)cc2c1=O|23|319.28600000000006|3.2951200000000016|60.91|4|1|0.125|1|3|3|23|0|0.700167361547872|0.6530329258849367|2.2519837290177893|-1.2568519542676218|1|0|False|1|1
63277|6-amino-2-(fluoromethyl)-3-[2-(hydroxymethyl)phenyl]quinazolin-4-one|Nc1ccc2nc(CF)n(-c3ccccc3CO)c(=O)c2c1|22|299.30500000000006|1.9297|81.13999999999999|5|2|0.125|3|3|3|22|0|0.724092574267871|0.7832244133439393|2.3957489154994107|-0.7349437604631315|1|0|False|1|1
63281|2-[(2-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one|O=c1c2ccccc2nc(SCc2ccccc2Cl)n1-c1ccccc1|26|378.884|5.331400000000004|34.89|4|0|0.0476190476190476|4|4|4|26|0|0.3552770180607015|0.549518784043188|1.8394141048482773|-1.8371424549480464|0|0|False|1|1
63282|3-[(6-bromo-4-oxoquinazolin-3-yl)methyl]-2-phenylimino-1,3-thiazolidin-4-one|O=C1CSC(=Nc2ccccc2)N1Cn1cnc2ccc(Br)cc2c1=O|26|429.29900000000015|3.3796000000000026|67.56|6|0|0.1111111111111111|3|4|3|26|0|0.6405010727256452|0.6821229271150957|2.650143335617507|-1.5377026322708964|1|0|False|1|1
63283|7-iodo-2-[(2-methoxyphenoxy)methyl]-3-pyridin-2-ylquinazolin-4-one|COc1ccccc1OCc1nc2cc(I)ccc2c(=O)n1-c1ccccn1|28|485.2810000000001|3.972900000000004|66.24000000000001|6|0|0.0952380952380952|5|4|4|28|0|0.4006401506258004|0.6639833357457706|2.3014075446626627|-1.4609428547596894|1|0|False|1|1
63284|3-(aminomethyl)-6,8-dichloroquinazolin-4-one;dihydrochloride|NCn1cnc2c(Cl)cc(Cl)cc2c1=O|15|244.081|1.6195|60.91|4|1|0.1111111111111111|1|2|2|15|0|0.8285403485525528|0.5366463560366506|2.503557133813297|-1.3698109982878868|1|0|False|1|1
63285|3-(aminomethyl)-6,8-dichloroquinazolin-4-one|NCn1cnc2c(Cl)cc(Cl)cc2c1=O|15|244.081|1.6195|60.91|4|1|0.1111111111111111|1|2|2|15|0|0.8285403485525528|0.5366463560366506|2.503557133813297|-1.3698109982878868|1|0|False|1|1
63286|3-[(propan-2-ylamino)methyl]quinazolin-4-one;dihydrochloride|CC(C)NCn1cnc2ccccc2c1=O|16|217.272|1.352|46.92|4|1|0.3333333333333333|3|2|2|16|0|0.8438594463845671|0.5682265843910657|2.193397706117562|-1.0860185764179686|1|0|False|1|1
63287|3-[(propan-2-ylamino)methyl]quinazolin-4-one|CC(C)NCn1cnc2ccccc2c1=O|16|217.272|1.352|46.92|4|1|0.3333333333333333|3|2|2|16|0|0.8438594463845671|0.5682265843910657|2.193397706117562|-1.0860185764179686|1|0|False|1|1
63289|3-(3-fluorophenyl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one|Cc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(F)c2)CC1|35|488.58800000000025|4.274120000000004|58.44|6|0|0.2222222222222222|5|5|4|35|0|0.3101881540709916|0.6513301257016905|2.2198886248609195|-2.1567663740910743|1|1|False|1|1
63290|3-(4-methoxyphenyl)-2-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one|COc1ccc(-n2c(SCC(=O)N3CCN(c4ccc(C)cc4)CC3)nc3ccccc3c2=O)cc1|36|500.62400000000025|4.143620000000003|67.67|7|0|0.25|6|5|4|36|0|0.2928343115225864|0.5967514980330121|2.1642775236644862|-1.7258022510572666|0|1|True|1|1
63291|2-(4-chlorophenyl)-1-propan-2-ylquinazolin-4-one|CC(C)n1c(-c2ccc(Cl)cc2)nc(=O)c2ccccc21|21|298.773|4.297800000000003|34.89|3|0|0.1764705882352941|2|3|3|21|0|0.7068613319281147|0.434249377530326|1.9830678707581144|-1.2819457801977192|1|0|False|1|1
63293|3-(4-chloro-3-nitrophenyl)-2-[4-[(4-chlorophenyl)methylideneamino]phenyl]quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)n1-c1ccc(Cl)c([N+](=O)[O-])c1|36|515.3560000000002|7.018300000000004|90.39|6|0|0.0|5|5|5|36|0|0.1429575203075283|0.53828859193567|2.4549351527792105|-1.627048063119467|0|1|False|1|1
63294|3-(4-aminophenyl)-2-[4-[(4-chlorophenyl)methylideneamino]phenyl]quinazolin-4-one|Nc1ccc(-n2c(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)nc3ccccc3c2=O)cc1|33|450.92900000000014|6.038900000000005|73.27000000000001|5|1|0.0|4|5|5|33|0|0.2677720060244783|0.6789795685230903|2.287187199244274|-1.27542050936747|0|1|True|1|1
63295|3-[5-[2-[4-(benzylideneamino)phenyl]-4-oxoquinazolin-3-yl]-2-chlorophenyl]-2-phenylimino-1,3-thiazolidin-4-one|O=C1CSC(=Nc2ccccc2)N1c1cc(-n2c(-c3ccc(N=Cc4ccccc4)cc3)nc3ccccc3c2=O)ccc1Cl|45|626.1410000000001|8.224200000000005|79.92|7|0|0.0277777777777777|6|7|6|45|0|0.1746931592918597|0.3540652195450067|2.9100989616738406|-1.3139805841964205|0|1|False|1|1
63296|3-(4-bromophenyl)-1-(3-morpholin-4-ylpropanoyl)-2H-quinazolin-4-one|O=C1c2ccccc2N(C(=O)CCN2CCOCC2)CN1c1ccc(Br)cc1|28|444.32900000000006|3.122300000000002|53.09000000000001|4|0|0.3333333333333333|4|4|2|28|0|0.7276154108566844|0.6498845987906791|2.413296433551551|-1.3711970613213214|1|0|False|1|1
63297|2-[(4-methylphenyl)methoxy]-3-(1,3-thiazol-2-yl)quinazolin-4-one|Cc1ccc(COc2nc3ccccc3c(=O)n2-c2nccs2)cc1|25|349.415|3.7296200000000015|57.01|6|0|0.1052631578947368|4|4|4|25|0|0.5632385962148947|0.58607730035288|2.269269360518054|-1.3523226186251844|1|0|False|1|1
63298|6-iodo-2-[(4-methylphenyl)methoxy]-3-pyridin-2-ylquinazolin-4-one|Cc1ccc(COc2nc3ccc(I)cc3c(=O)n2-c2ccccn2)cc1|27|469.28200000000015|4.272720000000004|57.01|5|0|0.0952380952380952|4|4|4|27|0|0.4192802371208245|0.6748361816960844|2.376980991423819|-1.5470283711342447|1|1|False|1|1
63301|3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|Cc1cc(-n2cnc3ccccc3c2=O)on1|17|227.223|1.6821199999999996|60.92|5|0|0.0833333333333333|1|3|3|17|0|0.6341985133252712|0.5048341608440687|2.4798938973821567|-1.363644000409565|1|0|False|1|1
63302|8-bromo-3-[2-(2,5-dihydroxyphenyl)ethyl]-2-phenylquinazolin-4-one|O=c1c2cccc(Br)c2nc(-c2ccccc2)n1CCc1cc(O)ccc1O|28|437.2930000000002|4.479900000000004|75.35000000000001|5|2|0.0909090909090909|4|4|4|28|0|0.4620173771016851|0.8347030219282678|2.319666583124201|-0.494927438005757|1|1|False|1|1
63303|sodium;3-(2H-tetrazol-5-yl)quinazolin-4-one|O=c1c2ccccc2ncn1-c1nn[nH]n1|16|214.188|-0.1012000000000003|89.35000000000001|6|1|0.0|1|3|3|16|0|0.6104751240060998|0.5407423660398657|2.453597902516908|-1.4601149710927372|1|0|False|1|1
63304|3-(2H-tetrazol-5-yl)quinazolin-4-one|O=c1c2ccccc2ncn1-c1nn[nH]n1|16|214.188|-0.1012000000000003|89.35000000000001|6|1|0.0|1|3|3|16|0|0.6104751240060998|0.5407423660398657|2.453597902516908|-1.4601149710927372|1|0|False|1|1
63305|6-bromo-3-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]quinazolin-4-one|O=c1c2cc(Br)ccc2ncn1Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12|29|464.7500000000001|6.009000000000003|50.68|3|1|0.0434782608695652|3|5|5|29|0|0.3554202647966653|0.5059021953691204|2.2714055808618827|-1.0333095946031725|0|1|False|1|1
63307|6-bromo-3-[2-[1-(morpholin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-phenylquinazolin-4-one|O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2n1CN1CCOCC1|40|592.497|6.121600000000006|65.18|7|0|0.15625|5|7|6|40|0|0.2414612126103091|0.3710811402212319|2.596727881582945|-1.0386285497466452|0|1|False|1|1
63308|2-[[(3,4-dimethoxyphenyl)methylamino]methyl]-3-(4-methoxyphenyl)quinazolin-4-one|COc1ccc(-n2c(CNCc3ccc(OC)c(OC)c3)nc3ccccc3c2=O)cc1|32|431.4920000000001|3.7013000000000025|74.61000000000001|7|1|0.2|8|4|4|32|0|0.4585912925942887|0.6799329085484379|2.0801874949042976|-1.0236679021820092|1|0|False|1|1
63311|2-(4-chlorophenyl)-3-(4-oxo-2-phenylquinazolin-3-yl)-1,3-thiazolidin-4-one|O=C1CSC(c2ccc(Cl)cc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O|30|433.9200000000001|4.627100000000004|55.2|5|0|0.0869565217391304|3|5|4|30|2|0.4724867033478974|0.6284562422842676|2.921302302596541|-0.8447250320261103|1|1|False|1|1
63312|2-(3-nitrophenyl)-3-(4-oxo-2-phenylquinazolin-3-yl)-1,3-thiazolidin-4-one|O=C1CSC(c2cccc([N+](=O)[O-])c2)N1n1c(-c2ccccc2)nc2ccccc2c1=O|32|444.47200000000015|3.8819000000000026|98.34|7|0|0.0869565217391304|4|5|4|32|2|0.3499378631516416|0.5622537376191208|3.053813809970813|-1.0055492667604784|1|0|False|1|1
63313|6,8-dibromo-2-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]quinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1Cc1nnc(-c2ccccc2)o1|26|476.1280000000002|4.328220000000004|73.81|6|0|0.1111111111111111|3|4|4|26|0|0.440550895687273|0.6194382575421534|2.43348894892312|-1.657597365329062|1|1|False|1|1
63314|6,8-dibromo-3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1Cc1nnc(COc2ccc(Cl)cc2)o1|29|540.5990000000003|4.893620000000003|83.04|7|0|0.1578947368421052|5|4|4|29|0|0.3584583484917134|0.5895681410926269|2.564299818331733|-1.6600354366667105|0|1|False|1|1
63315|2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6,8-dibromo-3-(2-chlorophenyl)quinazolin-4-one|O=c1c2cc(Br)cc(Br)c2nc(CSc2nc3ccccc3s2)n1-c1ccccc1Cl|31|593.7530000000002|7.4661000000000035|47.78|6|0|0.0454545454545454|4|5|5|31|0|0.2030120502303128|0.4696461287639578|2.561143807318905|-1.835240933089059|0|1|False|1|1
63316|6,8-dibromo-3-(2-methoxyphenyl)-2-(propylsulfonylmethyl)quinazolin-4-one|CCCS(=O)(=O)Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1OC|28|530.238|4.244100000000003|78.26|6|0|0.2631578947368421|6|3|3|28|0|0.4768086318161485|0.7588387573577915|2.632013538668655|-1.2246326494517967|0|0|False|1|1
63317|6,8-dibromo-2-(tert-butylsulfonylmethyl)-3-(2-chlorophenyl)quinazolin-4-one|CC(C)(C)S(=O)(=O)Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1Cl|28|548.6840000000001|5.2774000000000045|69.03|5|0|0.2631578947368421|3|3|3|28|0|0.4468888168641639|0.7364379606256675|2.736411236970355|-1.110658459298021|0|0|False|1|1
63318|3-[2-oxo-2-(4-phenylphenyl)ethyl]quinazolin-4-one|O=C(Cn1cnc2ccccc2c1=O)c1ccc(-c2ccccc2)cc1|26|340.382|3.9464000000000015|51.96|4|0|0.0454545454545454|4|4|4|26|0|0.5287109734442469|0.5876231684171689|1.7882908254960483|-1.0364889881655306|1|0|False|1|1
63320|N-(2-chlorophenyl)imino-N'-(2-methyl-4-oxoquinazolin-3-yl)benzenecarboximidamide|Cc1nc2ccccc2c(=O)n1N=C(N=Nc1ccccc1Cl)c1ccccc1|29|401.857|5.352120000000004|71.97|5|0|0.0454545454545454|3|4|4|29|0|0.2634070705794252|0.6413841022588864|2.648231954488258|-1.0949697229411242|0|1|True|1|1
63323|2-[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl]sulfanyl-3-phenylquinazolin-4-one;hydrochloride|O=C1CCCN1CC(CN1CCCCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1|33|462.6190000000001|3.954700000000003|58.440000000000005|6|0|0.4230769230769231|7|5|3|33|2|0.393042675124012|0.736338724463777|2.985923973573625|-1.3180631424835123|1|0|False|1|1
63324|2-[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl]sulfanyl-3-phenylquinazolin-4-one|O=C1CCCN1CC(CN1CCCCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1|33|462.6190000000001|3.954700000000003|58.440000000000005|6|0|0.4230769230769231|7|5|3|33|2|0.393042675124012|0.736338724463777|2.985923973573625|-1.3180631424835123|1|0|False|1|1
63325|7-chloro-2-[2-(dimethylamino)ethylsulfanyl]-3-(3-fluorophenyl)quinazolin-4-one|CN(C)CCSc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(F)c1|25|377.87200000000007|3.8319000000000014|38.13|5|0|0.2222222222222222|5|3|3|25|0|0.5000056925213827|0.6725283793068273|2.201104203209608|-2.3441366364952243|1|0|False|1|1
63326|3-[3-[4-(2-methylpropyl)phenyl]-3-oxopropyl]quinazolin-4-one|CC(C)Cc1ccc(C(=O)CCn2cnc3ccccc3c2=O)cc1|25|334.41900000000004|3.868000000000003|51.96|4|0|0.2857142857142857|6|3|3|25|0|0.6431137023741806|0.6810923608064793|1.969038235093219|-0.9460463891684282|1|0|False|1|1
63327|3-[3-[4-(2,4-difluorophenyl)phenyl]-3-oxopropyl]quinazolin-4-one|O=C(CCn1cnc2ccccc2c1=O)c1ccc(-c2ccc(F)cc2F)cc1|29|390.38900000000007|4.614700000000004|51.96|4|0|0.0869565217391304|5|4|4|29|0|0.4676223282242494|0.6293594492439745|2.062569277406304|-1.3082584146492005|1|0|False|1|1
63328|3-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]quinazolin-4-one|Cc1ccc(Cl)cc1-n1c(SCCN(C)C)nc2ccccc2c1=O|25|373.9090000000001|4.001220000000003|38.13|5|0|0.2631578947368421|5|3|3|25|0|0.5001491801123955|0.6706603604938699|2.1371428845282896|-1.9463077279750645|1|0|False|1|1
63329|4-amino-6,7-dimethoxy-1H-quinazolin-2-one;hydrochloride|COc1cc2[nH]c(=O)nc(N)c2cc1OC|16|221.216|0.5225|90.23|5|2|0.2|2|2|2|16|0|0.7711855401897233|0.5840495515474368|2.243792181642039|-0.1013207341021625|1|0|False|1|1
63330|4-amino-6,7-dimethoxy-1H-quinazolin-2-one|COc1cc2[nH]c(=O)nc(N)c2cc1OC|16|221.216|0.5225|90.23|5|2|0.2|2|2|2|16|0|0.7711855401897233|0.5840495515474368|2.243792181642039|-0.1013207341021625|1|0|False|1|1
63331|3-[5-(3-anilino-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]-6,8-dibromo-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1nnc(SCC(O)CNc2ccccc2)s1|31|583.3310000000002|4.635720000000002|92.93|9|2|0.2|7|4|4|31|2|0.3067142815962786|0.5330524083809113|3.251790690605673|-1.486377330387084|0|1|False|1|1
63332|3-[3-(4-phenylphenoxy)propyl]quinazolin-4-one|O=c1c2ccccc2ncn1CCCOc1ccc(-c2ccccc2)cc1|27|356.425|4.532600000000003|44.120000000000005|4|0|0.1304347826086956|6|4|4|27|0|0.4767570877139755|0.592240801212384|1.81260000029956|-1.1008424184171777|1|0|False|1|1
63333|2-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3-propan-2-yloxyphenyl)quinazolin-4-one|CC(C)Oc1cccc(-n2c(CCc3c[nH]c4ccc(Cl)cc34)nc3ccccc3c2=O)c1|33|457.9610000000002|6.092800000000006|59.91|4|1|0.1851851851851851|6|5|5|33|0|0.3352150253219967|0.6625458612015793|2.367094324750345|-1.338019821235573|0|1|False|1|1
63334|7-chloro-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|Cc1cc(-n2cnc3cc(Cl)ccc3c2=O)on1|18|261.668|2.33552|60.92|5|0|0.0833333333333333|1|3|3|18|0|0.674498918122215|0.528827903564073|2.5974054712407835|-1.5788518425169782|1|0|False|1|1
63335|6-chloro-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|Cc1cc(-n2cnc3ccc(Cl)cc3c2=O)on1|18|261.668|2.33552|60.92|5|0|0.0833333333333333|1|3|3|18|0|0.674498918122215|0.528827903564073|2.605653435041688|-1.658478464192478|1|0|False|1|1
63336|2,6-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|Cc1ccc2nc(C)n(-c3cc(C)no3)c(=O)c2c1|19|255.277|2.29896|60.92|5|0|0.2142857142857142|1|3|3|19|0|0.6690388926000101|0.5251904857204169|2.5393055472981025|-1.500371163415084|1|0|False|1|1
63338|3-(2,6-dichlorophenyl)-2-ethylquinazolin-4-one|CCc1nc2ccccc2c(=O)n1-c1c(Cl)cccc1Cl|21|319.19100000000003|4.254900000000003|34.89|3|0|0.125|2|3|3|21|0|0.7074245457918393|0.4434233374601789|2.027537492661633|-1.253866283199695|1|0|False|1|1
63339|3-(2-methoxy-4-nitrophenyl)-2-methylquinazolin-4-one|COc1cc([N+](=O)[O-])ccc1-n1c(C)nc2ccccc2c1=O|23|311.2970000000001|2.61092|87.25999999999999|6|0|0.125|3|3|3|23|0|0.5478417157831719|0.6162634662110268|2.0329642922046016|-1.4652087394333173|1|0|False|1|1
63340|3-(4-chlorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1|19|270.71899999999994|3.347520000000002|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6796412819181323|0.3911403342741372|1.6894053537809288|-1.557957220194979|1|0|False|1|1
63345|2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol|OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1|29|418.96500000000015|3.0725000000000016|45.17|5|1|0.4782608695652174|11|3|2|29|2|0.5680449168533558|0.584879355779823|2.604295232259588|-1.091599219633452|1|0|False|1|1
63346|2-(2-methyl-4-oxoquinazolin-3-yl)imino-3-phenyl-1,3-thiazolidin-4-one|Cc1nc2ccccc2c(=O)n1N=C1SCC(=O)N1c1ccccc1|25|350.403|2.604020000000001|67.55999999999999|6|0|0.1111111111111111|2|4|3|25|0|0.7124253077265646|0.592861552822799|2.498501236176642|-1.3552615535449244|1|0|False|1|1
63349|2-methyl-3-(2-methylphenyl)-1-oxidoquinazolin-1-ium-4-one|Cc1ccccc1-n1c(C)[n+]([O-])c2ccccc2c1=O|20|266.3|2.24094|48.94|3|0|0.125|1|3|3|20|0|0.5007448546130047|0.4204559277794895|2.454378158028801|-0.57835719956098|1|0|False|1|1
63350|6-methoxy-4-phenyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one|COc1ccc2c(c1)c(-c1ccccc1)nc(=O)n2CC(F)(F)F|24|334.297|3.634400000000003|44.12|4|0|0.1764705882352941|3|3|3|24|0|0.7345349106006462|0.5994508577920566|2.175867706401041|-1.2364301703206917|1|0|False|1|1
63351|2-(azepan-1-ylmethyl)-6-iodo-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(CN2CCCCCC2)nc2ccc(I)cc2c1=O|27|473.358|4.674720000000005|38.13|4|0|0.3636363636363636|3|4|3|27|0|0.5192127600657886|0.6314113999840806|2.22578099142382|-1.718858853034952|1|1|False|1|1
63354|3-(3-chloro-2-methylphenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1c(Cl)cccc1-n1c(C)nc2ccccc2c1=O|20|284.74600000000004|3.655940000000002|34.89|3|0|0.125|1|3|3|20|0|0.6834566741085927|0.3977081200833272|1.8949663448419864|-1.42460692275198|1|0|False|1|1
63355|2-methyl-3-(2-methyl-4-nitrophenyl)quinazolin-4-one;hydrochloride|Cc1cc([N+](=O)[O-])ccc1-n1c(C)nc2ccccc2c1=O|22|295.29800000000006|2.910740000000001|78.03|5|0|0.125|2|3|3|22|0|0.537658466860012|0.6054782028367525|2.0112857783721285|-1.6416639322272095|1|0|False|1|1
63356|2-methyl-3-(2-methyl-4-nitrophenyl)quinazolin-4-one|Cc1cc([N+](=O)[O-])ccc1-n1c(C)nc2ccccc2c1=O|22|295.29800000000006|2.910740000000001|78.03|5|0|0.125|2|3|3|22|0|0.537658466860012|0.6054782028367525|2.0112857783721285|-1.6416639322272095|1|0|False|1|1
63357|7-chloro-2-methyl-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(C)nc2cc(Cl)ccc2c1=O|20|284.7460000000001|3.655940000000003|34.89|3|0|0.125|1|3|3|20|0|0.6834566741085927|0.3977081200833272|1.8816863997870428|-1.50689099950063|1|0|False|1|1
63358|6-amino-2-methyl-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(C)nc2ccc(N)cc2c1=O|20|265.31600000000003|2.58474|60.91|4|1|0.125|1|3|3|20|0|0.6878414028451576|0.6128611789113141|1.9899089272595705|-1.2368151658466648|1|0|False|1|1
63359|1-[2-(dimethylamino)ethyl]-2-pyridin-2-yl-2,3-dihydroquinazolin-4-one;hydrochloride|CN(C)CCN1c2ccccc2C(=O)NC1c1ccccn1|22|296.374|1.8918|48.47|4|1|0.2941176470588235|4|3|2|22|2|0.9358595844725108|0.6639168032881395|2.889189065468754|-1.0330735913883458|1|0|False|1|1
63360|3-(4-fluoro-2-methylphenyl)-2-methylquinazolin-4-one|Cc1cc(F)ccc1-n1c(C)nc2ccccc2c1=O|20|268.291|3.141640000000001|34.89|3|0|0.125|1|3|3|20|0|0.6792563516555836|0.3898242720068482|1.870972938248581|-1.6709530007516804|1|0|False|1|1
63361|3-(2-methylphenyl)-2-(3,3,3-trichloro-2-hydroxypropyl)quinazolin-4-one;hydrochloride|Cc1ccccc1-n1c(CC(O)C(Cl)(Cl)Cl)nc2ccccc2c1=O|25|397.68900000000014|3.9677200000000026|55.12|4|1|0.2222222222222222|3|3|3|25|2|0.6804727871150076|0.797152894823797|2.832954307096001|-0.7498530041759837|1|0|False|1|1
63362|3-(2-methylphenyl)-2-(3,3,3-trichloro-2-hydroxypropyl)quinazolin-4-one|Cc1ccccc1-n1c(CC(O)C(Cl)(Cl)Cl)nc2ccccc2c1=O|25|397.68900000000014|3.9677200000000026|55.12|4|1|0.2222222222222222|3|3|3|25|2|0.6804727871150076|0.797152894823797|2.832954307096001|-0.7498530041759837|1|0|False|1|1
63363|2-methyl-3-(2-nitrophenyl)quinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]|21|281.271|2.6023200000000006|78.03|5|0|0.0666666666666666|2|3|3|21|0|0.5339973086897557|0.5946648197848006|1.967818327081451|-1.3804402418707906|1|0|False|1|1
63364|2-methyl-3-(2-nitrophenyl)quinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]|21|281.271|2.6023200000000006|78.03|5|0|0.0666666666666666|2|3|3|21|0|0.5339973086897557|0.5946648197848006|1.967818327081451|-1.3804402418707906|1|0|False|1|1
63365|3-(2-hydroxyphenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1-c1ccccc1O|19|252.273|2.3997200000000007|55.120000000000005|4|1|0.0666666666666666|1|3|3|19|0|0.7231621718245164|0.5911400361557383|1.8855181742937468|-0.770535658231821|1|0|False|1|1
63366|3-(2-hydroxyphenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1O|19|252.273|2.3997200000000007|55.120000000000005|4|1|0.0666666666666666|1|3|3|19|0|0.7231621718245164|0.5911400361557383|1.8855181742937468|-0.770535658231821|1|0|False|1|1
63367|3-(4-fluorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccc(F)cc1|19|254.26399999999995|2.8332200000000007|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6689525350253772|0.3830271210220826|1.69602586660144|-1.6762128319101894|1|0|False|1|1
63368|3-(3-fluoro-2-methylphenyl)-2-methylquinazolin-4-one|Cc1c(F)cccc1-n1c(C)nc2ccccc2c1=O|20|268.291|3.141640000000001|34.89|3|0|0.125|1|3|3|20|0|0.6792563516555836|0.3898242720068482|1.9519482129738528|-1.38040038178673|1|0|False|1|1
63369|3-(3-bromo-2-methylphenyl)-2-methylquinazolin-4-one|Cc1c(Br)cccc1-n1c(C)nc2ccccc2c1=O|20|329.1970000000001|3.7650400000000026|34.89|3|0|0.125|1|3|3|20|0|0.6812042372866044|0.4166916904335872|2.022279256929899|-1.13429568358003|1|0|False|1|1
63370|3-(3-iodo-2-methylphenyl)-2-methylquinazolin-4-one|Cc1c(I)cccc1-n1c(C)nc2ccccc2c1=O|20|376.1970000000001|3.607140000000002|34.89|3|0|0.125|1|3|3|20|0|0.6086267544250389|0.4352023759459018|2.169622114072755|-1.16019117877313|1|0|False|1|1
63371|3-(2-fluorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1F|19|254.26399999999995|2.8332200000000016|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6689525350253772|0.3830271210220826|1.7754643281399023|-1.5267828097104|1|0|False|1|1
63372|3-(2-chlorophenyl)-2-(2-pyridin-3-ylethenyl)quinazolin-4-one|O=c1c2ccccc2nc(C=Cc2cccnc2)n1-c1ccccc1Cl|26|359.81600000000003|4.6045000000000025|47.78|4|0|0.0|3|4|4|26|0|0.5365785177895356|0.5563185983591372|2.1980659267106226|-1.2230144370850924|1|0|False|1|1
63373|3-(3-chloro-2-methylphenyl)-2-(2-piperidin-1-ylethyl)quinazolin-4-one|Cc1c(Cl)cccc1-n1c(CCN2CCCCC2)nc2ccccc2c1=O|27|381.907|4.375920000000003|38.13|4|0|0.3636363636363636|4|4|3|27|0|0.6728456345038785|0.6358716778479797|2.138530695565832|-1.5026845750319522|1|0|False|1|1
63374|2-methyl-3-(1-phenylpropan-2-yl)quinazolin-4-one|Cc1nc2ccccc2c(=O)n1C(C)Cc1ccccc1|21|278.355|3.5086200000000023|34.89|3|0|0.2222222222222222|3|3|3|21|2|0.7345594176608619|0.457989935596263|2.3474766913515293|-0.9257276540139854|1|0|False|1|1
63375|2-methyl-3-(4-phenylbutan-2-yl)quinazolin-4-one|Cc1nc2ccccc2c(=O)n1C(C)CCc1ccccc1|22|292.38199999999995|3.898720000000002|34.89|3|0|0.2631578947368421|4|3|3|22|2|0.7307249264219161|0.4908826284028939|2.3723517028313896|-0.8504304650333862|1|0|False|1|1
63376|3-(4-bromophenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1|19|315.17|3.456620000000002|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6891882110397607|0.4102390836444215|1.75818227685785|-1.4151732583112415|1|0|False|1|1
63377|3-(4-bromophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1|19|315.17|3.456620000000002|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6891882110397607|0.4102390836444215|1.75818227685785|-1.4151732583112415|1|0|False|1|1
63378|2-methyl-3-phenylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1|18|236.274|2.6941200000000007|34.89|3|0|0.0666666666666666|1|3|3|18|0|0.6507660868500093|0.3752214102666981|1.6021243017315605|-1.3004445886492002|1|0|False|1|1
63379|3-(3-chloro-4-methoxyphenyl)-2-methylquinazolin-4-one;hydrochloride|COc1ccc(-n2c(C)nc3ccccc3c2=O)cc1Cl|21|300.745|3.3561200000000024|44.120000000000005|4|0|0.125|2|3|3|21|0|0.7287476716529112|0.5351820987257974|1.8407153283852349|-1.5022879454257765|1|0|False|1|1
63380|3-(3-chloro-4-methoxyphenyl)-2-methylquinazolin-4-one|COc1ccc(-n2c(C)nc3ccccc3c2=O)cc1Cl|21|300.745|3.3561200000000024|44.120000000000005|4|0|0.125|2|3|3|21|0|0.7287476716529112|0.5351820987257974|1.8407153283852349|-1.5022879454257765|1|0|False|1|1
63381|3-(2,4-dimethylphenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1ccc(-n2c(C)nc3ccccc3c2=O)c(C)c1|20|264.32800000000003|3.310960000000001|34.89|3|0|0.1764705882352941|1|3|3|20|0|0.6755504536017877|0.388547266637243|1.8242298063804487|-1.38221443567778|1|0|False|1|1
63382|3-(2,4-dimethylphenyl)-2-methylquinazolin-4-one|Cc1ccc(-n2c(C)nc3ccccc3c2=O)c(C)c1|20|264.32800000000003|3.310960000000001|34.89|3|0|0.1764705882352941|1|3|3|20|0|0.6755504536017877|0.388547266637243|1.8242298063804487|-1.38221443567778|1|0|False|1|1
63383|2-methyl-3-naphthalen-2-ylquinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1|22|286.334|3.8473200000000025|34.89|3|0|0.0526315789473684|1|4|4|22|0|0.5325227450010387|0.3534968665699491|1.7987822514175278|-1.1791522044475953|1|0|False|1|1
63384|2-methyl-3-naphthalen-2-ylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1|22|286.334|3.8473200000000025|34.89|3|0|0.0526315789473684|1|4|4|22|0|0.5325227450010387|0.3534968665699491|1.7987822514175278|-1.1791522044475953|1|0|False|1|1
63386|5-chloro-3-(4-chloro-2-methylphenyl)-2-methylquinazolin-4-one|Cc1cc(Cl)ccc1-n1c(C)nc2cccc(Cl)c2c1=O|21|319.19100000000003|4.309340000000002|34.89|3|0|0.125|1|3|3|21|0|0.6697725526430949|0.4130030100724136|2.1191051588937064|-1.6876988573088958|1|0|False|1|1
63387|2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3-dihydroquinazolin-4-one;hydrochloride|CN(C)CCN1c2ccccc2C(=O)NC1c1ccc(Cl)cc1|23|329.831|3.1502000000000017|35.58|3|1|0.2777777777777778|4|3|2|23|2|0.935640980743368|0.5542850941035712|2.689546039159465|-1.0062269601011131|1|0|False|1|1
63388|2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3-dihydroquinazolin-4-one|CN(C)CCN1c2ccccc2C(=O)NC1c1ccc(Cl)cc1|23|329.831|3.1502000000000017|35.58|3|1|0.2777777777777778|4|3|2|23|2|0.935640980743368|0.5542850941035712|2.689546039159465|-1.0062269601011131|1|0|False|1|1
63389|1-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydroquinazolin-4-one;hydrochloride|CN(C)CCN1c2ccccc2C(=O)NC1c1ccccc1|22|295.386|2.496800000000001|35.58|3|1|0.2777777777777778|4|3|2|22|2|0.9411232190823076|0.5319099105197042|2.6285582962379834|-0.7776481566587545|1|0|False|1|1
63390|1-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydroquinazolin-4-one|CN(C)CCN1c2ccccc2C(=O)NC1c1ccccc1|22|295.386|2.496800000000001|35.58|3|1|0.2777777777777778|4|3|2|22|2|0.9411232190823076|0.5319099105197042|2.6285582962379834|-0.7776481566587545|1|0|False|1|1
63391|7-chloro-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3-dihydroquinazolin-4-one;hydrochloride|CN(C)CCN1c2cc(Cl)ccc2C(=O)NC1c1ccc(Cl)cc1|24|364.27600000000007|3.803600000000002|35.58|3|1|0.2777777777777778|4|3|2|24|2|0.8964632492192539|0.5741238698438335|2.805035071235439|-0.9593585481141086|1|0|False|1|1
63392|7-chloro-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,3-dihydroquinazolin-4-one|CN(C)CCN1c2cc(Cl)ccc2C(=O)NC1c1ccc(Cl)cc1|24|364.27600000000007|3.803600000000002|35.58|3|1|0.2777777777777778|4|3|2|24|2|0.8964632492192539|0.5741238698438335|2.805035071235439|-0.9593585481141086|1|0|False|1|1
63395|3-(2,5-dimethylphenyl)-2-methylquinazolin-4-one|Cc1ccc(C)c(-n2c(C)nc3ccccc3c2=O)c1|20|264.32800000000003|3.310960000000001|34.89|3|0|0.1764705882352941|1|3|3|20|0|0.6755504536017877|0.388547266637243|1.8442943668200087|-1.40247278561128|1|0|False|1|1
63397|3-pentylquinazolin-4-one|CCCCCn1cnc2ccccc2c1=O|16|216.284|2.5867000000000004|34.89|3|0|0.3846153846153846|4|2|2|16|0|0.7361616945542848|0.4082330867686027|1.7316156994286|-1.2526293315505996|1|0|False|1|1
63398|3-butylquinazolin-4-one|CCCCn1cnc2ccccc2c1=O|15|202.257|2.1966|34.89|3|0|0.3333333333333333|3|2|2|15|0|0.7643408850324213|0.380022661289896|1.7220129041348642|-1.4084669888534396|1|0|False|1|1
63400|2-(morpholin-4-ylmethyl)-3-phenylquinazolin-4-one|O=c1c2ccccc2nc(CN2CCOCC2)n1-c1ccccc1|24|321.37999999999994|2.2179|47.36000000000001|5|0|0.2631578947368421|3|4|3|24|0|0.7420216447454747|0.6172498687534469|1.922447755235956|-1.6247034453177838|1|0|False|1|1
63401|1-(2-morpholin-4-ylacetyl)-3-phenyl-2H-quinazolin-4-one;hydrochloride|O=C1c2ccccc2N(C(=O)CN2CCOCC2)CN1c1ccccc1|26|351.406|1.9697|53.09000000000001|4|0|0.3|3|4|2|26|0|0.8484338927284223|0.5715032349487246|2.264545683795644|-1.4005984173795003|1|0|False|1|1
63402|3-(4-methylphenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one;hydrochloride|Cc1ccc(N2CN(C(=O)CN3CCOCC3)c3ccccc3C2=O)cc1|27|365.4330000000001|2.2781200000000004|53.09|4|0|0.3333333333333333|3|4|2|27|0|0.837441715776287|0.5813308694445193|2.3122821748557723|-1.4744167505497334|1|0|False|1|1
63403|3-(4-methylphenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one|Cc1ccc(N2CN(C(=O)CN3CCOCC3)c3ccccc3C2=O)cc1|27|365.4330000000001|2.2781200000000004|53.09|4|0|0.3333333333333333|3|4|2|27|0|0.837441715776287|0.5813308694445193|2.3122821748557723|-1.4744167505497334|1|0|False|1|1
63404|3-(3-chlorophenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one;hydrochloride|O=C1c2ccccc2N(C(=O)CN2CCOCC2)CN1c1cccc(Cl)c1|27|385.851|2.623100000000001|53.09000000000001|4|0|0.3|3|4|2|27|0|0.8146431915993692|0.5932961176230328|2.3611608730806246|-1.6860786713877778|1|0|False|1|1
63405|3-(3-chlorophenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one|O=C1c2ccccc2N(C(=O)CN2CCOCC2)CN1c1cccc(Cl)c1|27|385.851|2.623100000000001|53.09000000000001|4|0|0.3|3|4|2|27|0|0.8146431915993692|0.5932961176230328|2.3611608730806246|-1.6860786713877778|1|0|False|1|1
63406|3-(4-methylphenyl)-1-(3-morpholin-4-ylpropanoyl)-2H-quinazolin-4-one;hydrochloride|Cc1ccc(N2CN(C(=O)CCN3CCOCC3)c3ccccc3C2=O)cc1|28|379.46|2.6682200000000007|53.09|4|0|0.3636363636363636|4|4|2|28|0|0.8196535192853908|0.622834798189109|2.3553853224404406|-1.368104350633743|1|0|False|1|1
63407|3-(4-methylphenyl)-1-(3-morpholin-4-ylpropanoyl)-2H-quinazolin-4-one|Cc1ccc(N2CN(C(=O)CCN3CCOCC3)c3ccccc3C2=O)cc1|28|379.46|2.6682200000000007|53.09|4|0|0.3636363636363636|4|4|2|28|0|0.8196535192853908|0.622834798189109|2.3553853224404406|-1.368104350633743|1|0|False|1|1
63408|3-phenyl-1-(2-piperidin-1-ylacetyl)-2H-quinazolin-4-one;hydrochloride|O=C1c2ccccc2N(C(=O)CN2CCCCC2)CN1c1ccccc1|26|349.434|3.123400000000002|43.86000000000001|3|0|0.3333333333333333|3|4|2|26|0|0.8550987675855604|0.4743489073441618|2.204885157479854|-1.2207489883150813|1|0|False|1|1
63409|3-phenyl-1-(2-piperidin-1-ylacetyl)-2H-quinazolin-4-one|O=C1c2ccccc2N(C(=O)CN2CCCCC2)CN1c1ccccc1|26|349.434|3.123400000000002|43.86000000000001|3|0|0.3333333333333333|3|4|2|26|0|0.8550987675855604|0.4743489073441618|2.204885157479854|-1.2207489883150813|1|0|False|1|1
63410|3-(4-methylphenyl)-1-(2-piperidin-1-ylacetyl)-2H-quinazolin-4-one;hydrochloride|Cc1ccc(N2CN(C(=O)CN3CCCCC3)c3ccccc3C2=O)cc1|27|363.461|3.4318200000000028|43.86|3|0|0.3636363636363636|3|4|2|27|0|0.8391324246242512|0.4812723266951805|2.254151405625004|-1.3012284114506636|1|0|False|1|1
63411|3-(4-methylphenyl)-1-(2-piperidin-1-ylacetyl)-2H-quinazolin-4-one|Cc1ccc(N2CN(C(=O)CN3CCCCC3)c3ccccc3C2=O)cc1|27|363.461|3.4318200000000028|43.86|3|0|0.3636363636363636|3|4|2|27|0|0.8391324246242512|0.4812723266951805|2.254151405625004|-1.3012284114506636|1|0|False|1|1
63412|3-(4-methoxyphenyl)-1-(2-piperidin-1-ylacetyl)-2H-quinazolin-4-one;hydrochloride|COc1ccc(N2CN(C(=O)CN3CCCCC3)c3ccccc3C2=O)cc1|28|379.46|3.132000000000001|53.09|4|0|0.3636363636363636|4|4|2|28|0|0.8190496283961303|0.6252461778248961|2.255778484833602|-1.1652222083430324|1|0|False|1|1
63413|3-(4-methoxyphenyl)-1-(2-piperidin-1-ylacetyl)-2H-quinazolin-4-one|COc1ccc(N2CN(C(=O)CN3CCCCC3)c3ccccc3C2=O)cc1|28|379.46|3.132000000000001|53.09|4|0|0.3636363636363636|4|4|2|28|0|0.8190496283961303|0.6252461778248961|2.255778484833602|-1.1652222083430324|1|0|False|1|1
63414|3-phenyl-1-(3-piperidin-1-ylpropanoyl)-2H-quinazolin-4-one;hydrochloride|O=C1c2ccccc2N(C(=O)CCN2CCCCC2)CN1c1ccccc1|27|363.461|3.5135000000000023|43.86000000000001|3|0|0.3636363636363636|4|4|2|27|0|0.8348791420327941|0.5075441498304858|2.250996068946103|-1.1198941944108929|1|0|False|1|1
63415|3-phenyl-1-(3-piperidin-1-ylpropanoyl)-2H-quinazolin-4-one|O=C1c2ccccc2N(C(=O)CCN2CCCCC2)CN1c1ccccc1|27|363.461|3.5135000000000023|43.86000000000001|3|0|0.3636363636363636|4|4|2|27|0|0.8348791420327941|0.5075441498304858|2.250996068946103|-1.1198941944108929|1|0|False|1|1
63416|3-(4-methylphenyl)-1-(3-piperidin-1-ylpropanoyl)-2H-quinazolin-4-one;hydrochloride|Cc1ccc(N2CN(C(=O)CCN3CCCCC3)c3ccccc3C2=O)cc1|28|377.48800000000006|3.821920000000003|43.86|3|0|0.391304347826087|4|4|2|28|0|0.813536032389505|0.5141755910130303|2.299407544662664|-1.2011013093596394|1|0|False|1|1
63417|3-(4-methylphenyl)-1-(3-piperidin-1-ylpropanoyl)-2H-quinazolin-4-one|Cc1ccc(N2CN(C(=O)CCN3CCCCC3)c3ccccc3C2=O)cc1|28|377.48800000000006|3.821920000000003|43.86|3|0|0.391304347826087|4|4|2|28|0|0.813536032389505|0.5141755910130303|2.299407544662664|-1.2011013093596394|1|0|False|1|1
63418|1-[2-(dimethylamino)acetyl]-3-phenyl-2H-quinazolin-4-one;hydrochloride|CN(C)CC(=O)N1CN(c2ccccc2)C(=O)c2ccccc21|23|309.369|2.1991|43.86000000000001|3|0|0.2222222222222222|3|3|2|23|0|0.8728631732396323|0.4514938160703262|2.2561795362874424|-1.060233532517774|1|0|False|1|1
63419|1-[2-(dimethylamino)acetyl]-3-phenyl-2H-quinazolin-4-one|CN(C)CC(=O)N1CN(c2ccccc2)C(=O)c2ccccc21|23|309.369|2.1991|43.86000000000001|3|0|0.2222222222222222|3|3|2|23|0|0.8728631732396323|0.4514938160703262|2.2561795362874424|-1.060233532517774|1|0|False|1|1
63420|1-[2-(dimethylamino)acetyl]-3-(4-methylphenyl)-2H-quinazolin-4-one;hydrochloride|Cc1ccc(N2CN(C(=O)CN(C)C)c3ccccc3C2=O)cc1|24|323.3960000000001|2.5075200000000004|43.86|3|0|0.2631578947368421|3|3|2|24|0|0.8716137472463521|0.4598769907594266|2.303613975057756|-1.1595550831635333|1|0|False|1|1
63421|1-[2-(dimethylamino)acetyl]-3-(4-methylphenyl)-2H-quinazolin-4-one|Cc1ccc(N2CN(C(=O)CN(C)C)c3ccccc3C2=O)cc1|24|323.3960000000001|2.5075200000000004|43.86|3|0|0.2631578947368421|3|3|2|24|0|0.8716137472463521|0.4598769907594266|2.303613975057756|-1.1595550831635333|1|0|False|1|1
63422|1-[2-(dimethylamino)acetyl]-3-(4-methoxyphenyl)-2H-quinazolin-4-one;hydrochloride|COc1ccc(N2CN(C(=O)CN(C)C)c3ccccc3C2=O)cc1|25|339.3950000000001|2.2077|53.09|4|0|0.2631578947368421|4|3|2|25|0|0.8569610049898785|0.5977532618706861|2.294007939473346|-1.012895068814472|1|0|False|1|1
63423|1-[2-(dimethylamino)acetyl]-3-(4-methoxyphenyl)-2H-quinazolin-4-one|COc1ccc(N2CN(C(=O)CN(C)C)c3ccccc3C2=O)cc1|25|339.3950000000001|2.2077|53.09|4|0|0.2631578947368421|4|3|2|25|0|0.8569610049898785|0.5977532618706861|2.294007939473346|-1.012895068814472|1|0|False|1|1
63424|1-[2-(diethylamino)acetyl]-3-phenyl-2H-quinazolin-4-one;hydrochloride|CCN(CC)CC(=O)N1CN(c2ccccc2)C(=O)c2ccccc21|25|337.42300000000006|2.979300000000001|43.86000000000001|3|0|0.3|5|3|2|25|0|0.8423985705161275|0.5060863620229582|2.316233468029296|-1.1571639759462722|1|0|False|1|1
63425|1-[2-(diethylamino)acetyl]-3-phenyl-2H-quinazolin-4-one|CCN(CC)CC(=O)N1CN(c2ccccc2)C(=O)c2ccccc21|25|337.42300000000006|2.979300000000001|43.86000000000001|3|0|0.3|5|3|2|25|0|0.8423985705161275|0.5060863620229582|2.316233468029296|-1.1571639759462722|1|0|False|1|1
63426|1-[2-(diethylamino)acetyl]-3-(4-methoxyphenyl)-2H-quinazolin-4-one;hydrate;hydrochloride|CCN(CC)CC(=O)N1CN(c2ccc(OC)cc2)C(=O)c2ccccc21|27|367.44900000000007|2.9879000000000016|53.09000000000001|4|0|0.3333333333333333|6|3|2|27|0|0.7876472708742361|0.6391344564033897|2.356712399084984|-1.1061520322633256|1|0|False|1|1
63427|1-[2-(diethylamino)acetyl]-3-(4-methoxyphenyl)-2H-quinazolin-4-one|CCN(CC)CC(=O)N1CN(c2ccc(OC)cc2)C(=O)c2ccccc21|27|367.44900000000007|2.9879000000000016|53.09000000000001|4|0|0.3333333333333333|6|3|2|27|0|0.7876472708742361|0.6391344564033897|2.356712399084984|-1.1061520322633256|1|0|False|1|1
63428|3-(4-bromophenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one;hydrochloride|O=C1c2ccccc2N(C(=O)CN2CCOCC2)CN1c1ccc(Br)cc1|27|430.302|2.7322000000000006|53.09000000000001|4|0|0.3|3|4|2|27|0|0.7518969901030484|0.6107348671254451|2.372420636394235|-1.4776240060775931|1|0|False|1|1
63429|3-(4-bromophenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one|O=C1c2ccccc2N(C(=O)CN2CCOCC2)CN1c1ccc(Br)cc1|27|430.302|2.7322000000000006|53.09000000000001|4|0|0.3|3|4|2|27|0|0.7518969901030484|0.6107348671254451|2.372420636394235|-1.4776240060775931|1|0|False|1|1
63430|4-phenyl-1H-quinazolin-2-one|O=c1nc(-c2ccccc2)c2ccccc2[nH]1|17|222.247|2.5901000000000005|45.75|2|1|0.0|1|3|3|17|0|0.6874461815414391|0.3853035066736645|1.81023150491748|-0.5188689087311765|1|0|False|1|1
63431|2-ethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one;oxalic acid|CCc1nc2ccccc2c(=O)n1CC#CCN1CCCC1|22|295.386|2.0581|38.13|4|0|0.4444444444444444|3|3|2|22|0|0.8135855664264848|0.4972337153400714|2.3542618187252184|-1.3945461610066685|1|0|False|1|1
63432|2-ethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one|CCc1nc2ccccc2c(=O)n1CC#CCN1CCCC1|22|295.386|2.0581|38.13|4|0|0.4444444444444444|3|3|2|22|0|0.8135855664264848|0.4972337153400714|2.3542618187252184|-1.3945461610066685|1|0|False|1|1
63433|5-chloro-3-(4-chloro-2-methylphenyl)-2-ethylquinazolin-4-one|CCc1nc2cccc(Cl)c2c(=O)n1-c1ccc(Cl)cc1C|22|333.2180000000001|4.563320000000003|34.89|3|0|0.1764705882352941|2|3|3|22|0|0.6888240661806037|0.4499169425191605|2.1613780860644365|-1.7844318838753097|1|0|False|1|1
63434|5-chloro-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylquinazolin-4-one|Cc1cc(-n2c(C)nc3cccc(Cl)c3c2=O)cc(C)c1O|22|314.7720000000001|3.6699600000000014|55.120000000000005|4|1|0.1764705882352941|1|3|3|22|0|0.745321529905172|0.6380300274758731|2.286849511032912|-1.1721291724137637|1|0|False|1|1
63435|7-chloro-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylquinazolin-4-one|Cc1cc(-n2c(C)nc3cc(Cl)ccc3c2=O)cc(C)c1O|22|314.7720000000001|3.6699600000000014|55.120000000000005|4|1|0.1764705882352941|1|3|3|22|0|0.745321529905172|0.6380300274758731|2.1751918187252173|-1.130434689291664|1|0|False|1|1
63436|7-amino-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylquinazolin-4-one|Cc1cc(-n2c(C)nc3cc(N)ccc3c2=O)cc(C)c1O|22|295.34200000000004|2.598760000000001|81.14|5|2|0.1764705882352941|1|3|3|22|0|0.6761138874444804|0.6785271711128191|2.2770302802636806|-0.854043570076741|1|0|False|1|1
63437|3-(3,5-dibromo-4-hydroxyphenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1cc(Br)c(O)c(Br)c1|21|410.065|3.9247200000000015|55.120000000000005|4|1|0.0666666666666666|1|3|3|21|0|0.6620539320372303|0.6927704052178719|2.236074124410949|-0.8298659022573618|1|0|False|1|1
63440|3-(4-chlorophenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1|19|270.71899999999994|3.347520000000002|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6796412819181323|0.3911403342741372|1.6894053537809288|-1.557957220194979|1|0|False|1|1
63441|6-bromo-4-phenyl-1H-quinazolin-2-one|O=c1nc(-c2ccccc2)c2cc(Br)ccc2[nH]1|18|301.143|3.3526000000000016|45.75|2|1|0.0|1|3|3|18|0|0.7489087660237461|0.4214535931750671|1.991225189305524|-0.6744080426259887|1|0|False|1|1
63442|1-[2-(diethylamino)ethyl]-2-methyl-3-(2-methylphenyl)-2H-quinazolin-4-one;oxalic acid|CCN(CC)CCN1c2ccccc2C(=O)N(c2ccccc2C)C1C|26|351.4940000000001|4.149620000000004|26.79|3|0|0.4090909090909091|6|3|2|26|2|0.7821351957476794|0.4601430055398106|2.858487038781334|-0.963992864973454|1|0|False|1|1
63443|1-[2-(diethylamino)ethyl]-2-methyl-3-(2-methylphenyl)-2H-quinazolin-4-one|CCN(CC)CCN1c2ccccc2C(=O)N(c2ccccc2C)C1C|26|351.4940000000001|4.149620000000004|26.79|3|0|0.4090909090909091|6|3|2|26|2|0.7821351957476794|0.4601430055398106|2.858487038781334|-0.963992864973454|1|0|False|1|1
63444|6-bromo-3-(2,4-dimethylphenyl)-2-methylquinazolin-4-one|Cc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)c(C)c1|21|343.22400000000016|4.073460000000003|34.89|3|0|0.1764705882352941|1|3|3|21|0|0.6675112030778618|0.4228360942428169|2.022905424145696|-1.456649423037457|1|0|False|1|1
63445|3-(2,4-dimethylphenyl)-6-iodo-2-methylquinazolin-4-one|Cc1ccc(-n2c(C)nc3ccc(I)cc3c2=O)c(C)c1|21|390.22400000000016|3.915560000000004|34.89|3|0|0.1764705882352941|1|3|3|21|0|0.5908728860413773|0.4404302573580623|2.152753700007766|-1.7600911121972191|1|0|False|1|1
63446|6,8-dichloro-3-(2,4-dimethylphenyl)-2-methylquinazolin-4-one|Cc1ccc(-n2c(C)nc3c(Cl)cc(Cl)cc3c2=O)c(C)c1|22|333.21800000000013|4.617760000000003|34.89|3|0|0.1764705882352941|1|3|3|22|0|0.6513339730258143|0.4190297279989995|2.1942279725713725|-1.6006904395978006|1|0|False|1|1
63447|3-(2,4-dimethylphenyl)-2,6-dimethylquinazolin-4-one|Cc1ccc(-n2c(C)nc3ccc(C)cc3c2=O)c(C)c1|21|278.355|3.619380000000002|34.89|3|0|0.2222222222222222|1|3|3|21|0|0.6811498864129492|0.3951009915202595|1.949012320697422|-1.2935065264142669|1|0|False|1|1
63448|3-(2,4-dimethylphenyl)-2,8-dimethylquinazolin-4-one|Cc1ccc(-n2c(C)nc3c(C)cccc3c2=O)c(C)c1|21|278.355|3.619380000000002|34.89|3|0|0.2222222222222222|1|3|3|21|0|0.6811498864129492|0.3951009915202595|2.0155908352862806|-1.3874906424697433|1|0|False|1|1
63449|3-[4-(diethylamino)but-2-ynyl]-7-methoxyquinazolin-4-one;oxalic acid|CCN(CC)CC#CCn1cnc2cc(OC)ccc2c1=O|22|299.3740000000001|1.7503000000000002|47.36|5|0|0.4117647058823529|5|2|2|22|0|0.7892750983611831|0.5884468530723833|2.5547317939113228|-1.155674479857709|1|0|False|1|1
63450|3-[4-(diethylamino)but-2-ynyl]-7-methoxyquinazolin-4-one|CCN(CC)CC#CCn1cnc2cc(OC)ccc2c1=O|22|299.3740000000001|1.7503000000000002|47.36|5|0|0.4117647058823529|5|2|2|22|0|0.7892750983611831|0.5884468530723833|2.5547317939113228|-1.155674479857709|1|0|False|1|1
63451|3-(2-methylphenyl)-2-pyridin-2-ylquinazolin-4-one|Cc1ccccc1-n1c(-c2ccccn2)nc2ccccc2c1=O|24|313.3600000000001|3.756120000000003|47.78|4|0|0.05|2|4|4|24|0|0.5659819266990711|0.491693290245319|1.935308408385621|-1.0683393364846918|1|0|False|1|1
63452|2-phenyl-1-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydroquinazolin-4-one|O=C1NC(c2ccccc2)N(CCN2CCN(c3ccccc3)CC2)c2ccccc21|31|412.5370000000001|3.7574000000000014|38.82000000000001|4|1|0.2692307692307692|5|5|3|31|2|0.692707033345868|0.7967261630629003|2.659200754454867|-0.9993019711058004|1|0|False|1|1
63453|6-bromo-3-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-2-methylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N=Cc2ccccc2O)cc1|28|434.29300000000006|4.912820000000004|67.48|5|1|0.0454545454545454|3|4|4|28|0|0.4661168526827501|0.7753329542539403|2.382405236970355|-1.3169392753085931|1|1|False|1|1
63454|6-bromo-3-[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N=Cc2cccc([N+](=O)[O-])c2O)cc1|31|479.2900000000001|4.821020000000003|110.62|7|1|0.0454545454545454|4|4|4|31|0|0.256400604561419|0.660188927052844|2.5800925630188427|-1.608403158055407|1|1|False|1|1
63455|6-bromo-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-methylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N=Cc2cc(Cl)cc(Cl)c2O)cc1|30|503.1830000000001|6.219620000000004|67.48|5|1|0.0454545454545454|3|4|4|30|0|0.3379440916922566|0.7830622340854297|2.560082823946983|-1.5729680877204235|0|1|False|1|1
63456|3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-6-iodo-2-methylquinazolin-4-one|Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(N=Cc2cc(Cl)cc(Cl)c2O)cc1|30|550.1830000000002|6.061720000000004|67.48|5|1|0.0454545454545454|3|4|4|30|0|0.2492869928479316|0.7734639741661687|2.649739966804125|-1.785377270132257|0|1|False|1|1
63457|3-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccc(N=Cc2ccccc2O)cc1|27|355.397|4.1503200000000025|67.48|5|1|0.0454545454545454|3|4|4|27|0|0.5614525283645426|0.7334228879290082|2.2337176778143544|-1.2156876416591331|1|0|False|1|1
63458|3-[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccc(N=Cc2cccc([N+](=O)[O-])c2O)cc1|30|400.39400000000006|4.058520000000002|110.62|7|1|0.0454545454545454|4|4|4|30|0|0.3154780490311258|0.6387258268410247|2.4429189196160195|-1.542769104839154|1|1|False|1|1
63459|3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccc(N=Cc2cc(Cl)cc(Cl)c2O)cc1|29|424.287|5.457120000000003|67.48|5|1|0.0454545454545454|3|4|4|29|0|0.4445481445892419|0.7709284161144186|2.41952308287207|-1.5256446021166108|0|1|False|1|1
63460|2-methyl-3-pyrimidin-2-ylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ncccn1|18|238.25|1.48412|60.67|5|0|0.0769230769230769|1|3|3|18|0|0.643974429058044|0.5084728078819927|2.0369707514357014|-1.3430793468401443|1|0|False|1|1
63461|6-iodo-2-methyl-3-pyrimidin-2-ylquinazolin-4-one|Cc1nc2ccc(I)cc2c(=O)n1-c1ncccn1|19|364.146|2.0887199999999995|60.67|5|0|0.0769230769230769|1|3|3|19|0|0.6208073509394099|0.5850670886710647|2.3771027896783625|-1.7960593931589792|1|0|False|1|1
63462|3-(4-chloro-2,5-dimethoxyphenyl)-6-iodo-2-methylquinazolin-4-one|COc1cc(-n2c(C)nc3ccc(I)cc3c2=O)c(OC)cc1Cl|24|456.66700000000026|3.9693200000000033|53.35000000000001|5|0|0.1764705882352941|3|3|3|24|0|0.5598427546629644|0.7091374515521892|2.323079657136871|-1.5307442948207213|1|0|False|1|1
63463|3-(2-methylphenyl)-2-pyridin-3-ylquinazolin-4-one|Cc1ccccc1-n1c(-c2cccnc2)nc2ccccc2c1=O|24|313.3600000000001|3.756120000000003|47.78|4|0|0.05|2|4|4|24|0|0.5659819266990711|0.491693290245319|1.9173024743196887|-1.1310914247955248|1|0|False|1|1
63464|3-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-2-methylquinazolin-4-one|COc1ccc(Nc2nnc(Cn3c(C)nc4ccccc4c3=O)o2)cc1|27|363.37700000000007|2.888420000000001|95.07|8|1|0.1578947368421052|5|4|4|27|0|0.582348028491865|0.5712219344531776|2.234944305033288|-1.7299011080524296|1|0|False|1|1
63465|6-bromo-3-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-2-methylquinazolin-4-one|COc1ccc(Nc2nnc(Cn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1|28|442.2730000000001|3.650920000000002|95.07|8|1|0.1578947368421052|5|4|4|28|0|0.5042613884365265|0.6040599380690492|2.383601198508817|-1.7775791280217357|1|0|False|1|1
63466|6,8-dichloro-3-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methyl]-2-methylquinazolin-4-one|COc1ccc(Nc2nnc(Cn3c(C)nc4c(Cl)cc(Cl)cc4c3=O)o2)cc1|29|432.26700000000017|4.195220000000003|95.07|8|1|0.1578947368421052|5|4|4|29|0|0.505251233375341|0.6023064159252333|2.514791375554997|-1.8757850817921928|1|1|False|1|1
63467|6-fluoro-2-methyl-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(C)nc2ccc(F)cc2c1=O|20|268.291|3.141640000000001|34.89|3|0|0.125|1|3|3|20|0|0.6792563516555836|0.3898242720068482|1.8923998613255044|-1.6978421405882806|1|0|False|1|1
63468|6-fluoro-3-(2-methoxyphenyl)-2-methylquinazolin-4-one|COc1ccccc1-n1c(C)nc2ccc(F)cc2c1=O|21|284.29|2.841820000000001|44.120000000000005|4|0|0.125|2|3|3|21|0|0.726537767843519|0.5241835512877787|1.90807804024964|-1.5167908445069664|1|0|False|1|1
63469|6-fluoro-3-(3-fluorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1cccc(F)c1|20|272.254|2.9723200000000007|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6822919323319457|0.3910349454018346|1.933446289896933|-1.89413893421938|1|0|False|1|1
63470|6-fluoro-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1cccc(C(F)(F)F)c1|23|322.261|3.852020000000002|34.89|3|0|0.125|1|3|3|23|0|0.6379012947660656|0.4143036895178623|2.064447465281525|-1.9730306588498097|1|0|False|1|1
63471|3-(4-chlorophenyl)-6-fluoro-2-methylquinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1ccc(Cl)cc1|20|288.70899999999995|3.486620000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.686909904089823|0.3991324480699678|1.8517712898969343|-1.94456283131183|1|0|False|1|1
63472|6-fluoro-2-methyl-3-(3-nitrophenyl)quinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1cccc([N+](=O)[O-])c1|22|299.261|2.741420000000001|78.03|5|0|0.0666666666666666|2|3|3|22|0|0.5381681758778908|0.6071483714454672|2.0618469385234537|-2.167849291721028|1|0|False|1|1
63473|2-ethyl-6-fluoro-3-(4-methylphenyl)quinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1ccc(C)cc1|21|282.318|3.395620000000002|34.89|3|0|0.1764705882352941|2|3|3|21|0|0.7217894828957335|0.4256337168299833|1.9041682618924032|-1.8338633955270287|1|0|False|1|1
63474|3-(4-bromophenyl)-2-ethyl-6-fluoroquinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1ccc(Br)cc1|21|347.187|3.849700000000002|34.89|3|0|0.125|2|3|3|21|0|0.7058595458353004|0.4554747621591753|1.9836733466381664|-1.835593803346648|1|0|False|1|1
63475|7-fluoro-2-methyl-3-phenylquinazolin-4-one|Cc1nc2cc(F)ccc2c(=O)n1-c1ccccc1|19|254.264|2.8332200000000007|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6689525350253772|0.3830271210220826|1.7839950973706706|-1.6939962638502424|1|0|False|1|1
63476|7-fluoro-3-(3-fluorophenyl)-2-methylquinazolin-4-one|Cc1nc2cc(F)ccc2c(=O)n1-c1cccc(F)c1|20|272.254|2.9723200000000007|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6822919323319457|0.3910349454018346|1.9456655206661644|-1.8192393971336809|1|0|False|1|1
63477|7-fluoro-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one|Cc1nc2cc(F)ccc2c(=O)n1-c1cccc(C(F)(F)F)c1|23|322.261|3.852020000000002|34.89|3|0|0.125|1|3|3|23|0|0.6379012947660656|0.4143036895178623|2.0753090037430653|-1.907900626601375|1|0|False|1|1
63478|6-fluoro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one|O=c1c2cc(F)ccc2nc(C(F)(F)F)n1-c1ccccc1|22|308.234|3.5436000000000014|34.89|3|0|0.0666666666666666|1|3|3|22|0|0.6444880840859898|0.4078577172726866|2.065369763239719|-1.5648177307661273|1|0|False|1|1
63479|6-fluoro-3-(4-fluorophenyl)-2-(trifluoromethyl)quinazolin-4-one|O=c1c2cc(F)ccc2nc(C(F)(F)F)n1-c1ccc(F)cc1|23|326.224|3.6827000000000014|34.89|3|0|0.0666666666666666|1|3|3|23|0|0.6394978638594472|0.4157416851028092|2.139988124622185|-1.5107703318813828|1|0|False|1|1
63480|5-chloro-3-(4-chloro-2-methylphenyl)-2-(fluoromethyl)quinazolin-4-one|Cc1cc(Cl)ccc1-n1c(CF)nc2cccc(Cl)c2c1=O|22|337.18100000000004|4.4704200000000025|34.89|3|0|0.125|2|3|3|22|0|0.6914870983608263|0.4516524373094709|2.34918186916658|-1.6586629914460822|1|0|False|1|1
63481|3-cyclohexyl-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1C1CCCCC1|18|242.3219999999999|3.2101200000000016|34.89|3|0|0.4666666666666667|1|3|2|18|0|0.7692821840862153|0.3449362344866815|1.9196698638617384|-0.9834298574680944|1|0|False|1|1
63482|3-(3-chloro-2-methylphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)quinazolin-4-one;hydrobromide|Cc1c(Cl)cccc1-n1c(SCC2=NCCN2)nc2ccccc2c1=O|26|384.89200000000005|3.441320000000001|59.28|6|1|0.2105263157894736|4|4|3|26|0|0.5526140431441272|0.8178970326470099|2.541399335617508|-1.5772138892186776|1|0|False|1|1
63483|3-(3-chloro-2-methylphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfanyl)quinazolin-4-one|Cc1c(Cl)cccc1-n1c(SCC2=NCCN2)nc2ccccc2c1=O|26|384.89200000000005|3.441320000000001|59.28|6|1|0.2105263157894736|4|4|3|26|0|0.5526140431441272|0.8178970326470099|2.541399335617508|-1.5772138892186776|1|0|False|1|1
63485|2-ethyl-3-(5-methyl-2-phenylpyrazol-3-yl)quinazolin-4-one|CCc1nc2ccccc2c(=O)n1-c1cc(C)nn1-c1ccccc1|25|330.391|3.4422200000000025|52.71|5|0|0.15|3|4|4|25|0|0.578057264286423|0.573041720076334|2.2300300823304884|-1.563412547033584|1|0|False|1|1
63486|N-[2-(fluoromethyl)-3-(2-methylphenyl)-4-oxoquinazolin-6-yl]butanamide;hydrate|CCCC(=O)Nc1ccc2nc(CF)n(-c3ccccc3C)c(=O)c2c1|26|353.3970000000001|3.9022200000000025|63.99|4|1|0.25|5|3|3|26|0|0.7564690576158709|0.8547155452718438|2.2152006169662943|-1.6494008732230232|1|0|False|1|1
63487|N-[2-(fluoromethyl)-3-(2-methylphenyl)-4-oxoquinazolin-6-yl]butanamide|CCCC(=O)Nc1ccc2nc(CF)n(-c3ccccc3C)c(=O)c2c1|26|353.3970000000001|3.9022200000000025|63.99|4|1|0.25|5|3|3|26|0|0.7564690576158709|0.8547155452718438|2.2152006169662943|-1.6494008732230232|1|0|False|1|1
63488|3-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-phenylquinazolin-4-one|Cc1cc2nc(CCn3c(-c4ccccc4)nc4ccccc4c3=O)[nH]c2cc1C|30|394.4780000000002|4.799340000000004|63.57|4|1|0.16|4|5|5|30|0|0.4762142896947572|0.6289625750303263|2.246894191889384|-1.330843410513687|1|0|False|1|1
63489|3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-phenylquinazolin-4-one|CC(C)C(c1nc2ccc(Cl)cc2[nH]1)n1c(-c2ccccc2)nc2ccccc2c1=O|31|428.9230000000001|5.838600000000006|63.57|4|1|0.16|4|5|5|31|2|0.3908549019676811|0.6408621524295107|2.856799168644488|-1.2171654393994102|0|1|False|1|1
63490|3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylbutyl]-2-phenylquinazolin-4-one|CCC(C)C(c1nc2ccc(Cl)cc2[nH]1)n1c(-c2ccccc2)nc2ccccc2c1=O|32|442.95000000000016|6.228700000000006|63.57|4|1|0.1923076923076923|5|5|5|32|4|0.3506576334796926|0.6595076475859701|3.1677976937469072|-1.142309819970316|0|1|False|1|1
63491|3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylethyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1C(Cc1ccccc1)c1nc2ccc(Cl)cc2[nH]1|35|476.96700000000016|6.425300000000004|63.57|4|1|0.0689655172413793|5|6|6|35|2|0.3117808567874982|0.5318416647067233|2.809952159847596|-1.0787197720995263|0|1|False|1|1
63492|3-[1-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-2-phenylquinazolin-4-one|Cc1cc2nc(C(Cc3ccccc3)n3c(-c4ccccc4)nc4ccccc4c3=O)[nH]c2cc1C|36|470.57600000000025|6.388740000000006|63.57|4|1|0.1290322580645161|5|6|6|36|2|0.3175640212891986|0.5314989179269415|2.88518018038266|-0.9283952228162|0|1|False|1|1
63493|3-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1CCc1ccc(O)c(O)c1|27|358.39700000000005|3.717400000000002|75.35000000000001|5|2|0.0909090909090909|4|4|4|27|0|0.545366476546916|0.7898024024687015|2.004812352370566|-0.5265095420559186|1|0|True|1|1
63494|2-phenyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)quinazolin-4-one|CC(C)c1nnc(-n2c(-c3ccccc3)nc3ccccc3c2=O)s1|25|348.4310000000001|4.027600000000003|60.67|6|0|0.1578947368421052|3|4|4|25|0|0.5607646608506562|0.562610780955545|2.2283800823304887|-1.277941037058892|1|0|False|1|1
63496|8-bromo-3-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenylquinazolin-4-one|O=c1c2cccc(Br)c2nc(-c2ccccc2)n1CCc1ccc(O)c(O)c1|28|437.2930000000002|4.479900000000004|75.35000000000001|5|2|0.0909090909090909|4|4|4|28|0|0.4620173771016851|0.8347030219282678|2.247945236970354|-0.6141851551938142|1|1|True|1|1
63498|3-[2-(3,4-dihydroxyphenyl)ethyl]-8-iodo-2-phenylquinazolin-4-one|O=c1c2cccc(I)c2nc(-c2ccccc2)n1CCc1ccc(O)c(O)c1|28|484.2930000000002|4.3220000000000045|75.35000000000001|5|2|0.0909090909090909|4|4|4|28|0|0.3344023326354971|0.845096149353853|2.3404011985088164|-0.5806373930276|1|1|True|1|1
63499|3-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one;dihydrochloride|CN1CCN(Cn2cnc3ccccc3c2=O)CC1|19|258.32500000000005|0.6013999999999993|41.370000000000005|5|0|0.4285714285714285|2|3|2|19|0|0.7908798639772093|0.4547740020393666|2.044350481986056|-1.4737568801970315|1|0|False|1|1
63500|3-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one|CN1CCN(Cn2cnc3ccccc3c2=O)CC1|19|258.32500000000005|0.6013999999999993|41.370000000000005|5|0|0.4285714285714285|2|3|2|19|0|0.7908798639772093|0.4547740020393666|2.044350481986056|-1.4737568801970315|1|0|False|1|1
63501|3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]quinazolin-4-one;dihydrochloride|Cc1cccc(N2CCN(Cn3cnc4ccccc4c3=O)CC2)c1|25|334.4230000000002|2.4846200000000005|41.370000000000005|5|0|0.3|3|4|3|25|0|0.7378757142634749|0.6059789317447448|2.0502668315401813|-1.6872385196927848|1|0|False|1|1
63502|3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]quinazolin-4-one|Cc1cccc(N2CCN(Cn3cnc4ccccc4c3=O)CC2)c1|25|334.4230000000002|2.4846200000000005|41.370000000000005|5|0|0.3|3|4|3|25|0|0.7378757142634749|0.6059789317447448|2.0502668315401813|-1.6872385196927848|1|0|False|1|1
63503|3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinazolin-4-one;dihydrochloride|COc1ccc(N2CCN(Cn3cnc4ccccc4c3=O)CC2)cc1|26|350.4220000000002|2.1848|50.6|6|0|0.3|4|4|3|26|0|0.7218959658593755|0.6360987328130091|2.01131046112358|-1.4423775309170237|1|0|True|1|1
63504|3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinazolin-4-one|COc1ccc(N2CCN(Cn3cnc4ccccc4c3=O)CC2)cc1|26|350.4220000000002|2.1848|50.6|6|0|0.3|4|4|3|26|0|0.7218959658593755|0.6360987328130091|2.01131046112358|-1.4423775309170237|1|0|True|1|1
63505|3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1|27|365.39300000000014|2.0844|84.51|7|0|0.2631578947368421|4|4|3|27|0|0.5198788766466366|0.6060507855329926|2.151879807991868|-1.7571817450671414|1|0|True|1|1
63506|3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1|27|365.39300000000014|2.0844|84.51|7|0|0.2631578947368421|4|4|3|27|0|0.5198788766466366|0.6060507855329926|2.151879807991868|-1.7571817450671414|1|0|True|1|1
63507|3-(4-chloro-2-methylphenyl)-2-(fluoromethyl)quinazolin-4-one|Cc1cc(Cl)ccc1-n1c(CF)nc2ccccc2c1=O|21|302.73600000000005|3.817020000000003|34.89|3|0|0.125|2|3|3|21|0|0.721137470710128|0.4356160190209101|2.109098379232689|-1.5463027574700765|1|0|False|1|1
63508|6-chloro-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(CF)nc2ccc(Cl)cc2c1=O|21|302.73600000000005|3.817020000000002|34.89|3|0|0.125|2|3|3|21|0|0.721137470710128|0.4356160190209101|2.1253218472900564|-1.547899239191648|1|0|False|1|1
63509|3-[N-[(3,4-dihydroxyphenyl)methyl]anilino]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1N(Cc1ccc(O)c(O)c1)c1ccccc1|33|435.4830000000001|4.944600000000005|78.59|6|2|0.037037037037037|5|5|5|33|0|0.3822835507921726|0.6576368693492635|2.458781430013504|-0.4107195724058727|1|1|True|1|1
63510|3-[N-[(3,4-dihydroxyphenyl)methyl]anilino]-8-iodo-2-phenylquinazolin-4-one|O=c1c2cccc(I)c2nc(-c2ccccc2)n1N(Cc1ccc(O)c(O)c1)c1ccccc1|34|561.3790000000002|5.549200000000005|78.59|6|2|0.037037037037037|5|5|5|34|0|0.2175197009745268|0.6525413324044848|2.7341746560022937|-0.4587010370193177|0|1|True|1|1
63511|3-[1-(1,3-benzothiazol-2-yl)ethyl]-6-bromo-2-phenylquinazolin-4-one|CC(c1nc2ccccc2s1)n1c(-c2ccccc2)nc2ccc(Br)cc2c1=O|29|462.3720000000001|6.045000000000004|47.78|5|0|0.0869565217391304|3|5|5|29|2|0.3283056416772414|0.5029462812563629|2.745658102330694|-1.3866638954202457|0|1|False|1|1
63512|3-[2-(1,3-benzothiazol-2-yl)ethyl]-6-bromo-2-phenylquinazolin-4-one|O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1CCc1nc2ccccc2s1|29|462.3720000000002|5.6784000000000034|47.78|5|0|0.0869565217391304|4|5|5|29|0|0.3454698750792139|0.531045819255627|2.20781550975652|-1.687934681595269|0|1|False|1|1
63513|3-[1-(1,3-benzothiazol-2-yl)-3-methylbutyl]-2-phenylquinazolin-4-one|CC(C)CC(c1nc2ccccc2s1)n1c(-c2ccccc2)nc2ccccc2c1=O|31|425.5570000000001|6.308700000000006|47.78|5|0|0.1923076923076923|5|5|5|31|2|0.3315023981193777|0.5348892561056563|2.8043606206756024|-1.131069472395068|0|1|False|1|1
63514|3-(2-methylphenyl)-2-(2-oxo-2-pyridin-4-ylethyl)quinazolin-4-one|Cc1ccccc1-n1c(CC(=O)c2ccncc2)nc2ccccc2c1=O|27|355.3970000000001|3.514520000000002|64.85|5|0|0.0909090909090909|4|4|4|27|0|0.5255607361183403|0.6439642235111145|2.136709393790684|-1.1213163896451332|1|0|False|1|1
63515|2-[2-(4-chlorophenyl)-2-oxoethyl]-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(CC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O|28|388.8540000000001|4.7729200000000045|51.96|4|0|0.0869565217391304|4|4|4|28|0|0.4728989978932079|0.6132193670867914|2.0178013908165084|-1.1873692293219855|1|0|False|1|1
63516|3-(2-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-one|COc1cc(C(=O)Cc2nc3ccccc3c(=O)n2-c2ccccc2C)cc(OC)c1OC|33|444.48700000000025|4.1453200000000034|79.65|7|0|0.1923076923076923|7|4|4|33|0|0.3986885788351803|0.5936637439496785|2.2593005987479966|-0.6613927866225361|1|1|False|1|1
63517|3-(2-chlorophenyl)-2-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one|O=C(Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1cccnc1|27|375.81500000000005|3.8595000000000015|64.85|5|0|0.0476190476190476|4|4|4|27|0|0.5079328818146215|0.6560245207589571|2.168454364204885|-1.2402037087336597|1|0|False|1|1
63518|3-(4-methylphenyl)-2-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one|Cc1ccc(-n2c(CC(=O)c3cccnc3)nc3ccccc3c2=O)cc1|27|355.3970000000001|3.514520000000002|64.85|5|0|0.0909090909090909|4|4|4|27|0|0.5255607361183403|0.6439642235111145|2.109304660062873|-1.2201068743989485|1|0|False|1|1
63520|2-[(2-methoxyphenoxy)methyl]-3-pyridin-2-ylquinazolin-4-one|COc1ccccc1OCc1nc2ccccc2c(=O)n1-c1ccccn1|27|359.38500000000005|3.3683000000000023|66.24000000000001|6|0|0.0952380952380952|5|4|4|27|0|0.5465400661019683|0.6205143656814506|2.050708824544936|-1.2506765515027154|1|0|False|1|1
63521|6,7-dibromo-2-[(2-chlorophenoxy)methyl]-3-(1,3-thiazol-2-yl)quinazolin-4-one|O=c1c2cc(Br)c(Br)cc2nc(COc2ccccc2Cl)n1-c1nccs1|27|527.6250000000001|5.599600000000003|57.01|6|0|0.0555555555555555|4|4|4|27|0|0.3468035964820464|0.6291976589700471|2.5812142735263333|-1.6527067083421676|0|1|False|1|1
63522|6-amino-2-(fluoromethyl)-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one|Nc1ccc2nc(CF)n(-c3ccccc3C(F)(F)F)c(=O)c2c1|24|337.27600000000007|3.4562000000000017|60.91|4|1|0.125|2|3|3|24|0|0.5754086955432316|0.7145802449847863|2.429841894899109|-1.178975596065021|1|0|False|1|1
63523|6-amino-2-(fluoromethyl)-3-(4-hydroxy-2-methylphenyl)quinazolin-4-one|Cc1cc(O)ccc1-n1c(CF)nc2ccc(N)cc2c1=O|22|299.305|2.45142|81.13999999999999|5|2|0.125|2|3|3|22|0|0.7121785962187109|0.730463593666404|2.4250928401627974|-0.755018514693559|1|0|False|1|1
63525|6-amino-3-(2-methylphenyl)-2-(piperidin-1-ylmethyl)quinazolin-4-one|Cc1ccccc1-n1c(CN2CCCCC2)nc2ccc(N)cc2c1=O|26|348.45000000000005|3.262220000000001|64.15|5|1|0.3333333333333333|3|4|3|26|0|0.7380460598566797|0.8143955178390065|2.150020258694429|-1.4246753015421314|1|0|False|1|1
63526|6-amino-2-(diethylaminomethyl)-3-(2-methylphenyl)quinazolin-4-one|CCN(CC)Cc1nc2ccc(N)cc2c(=O)n1-c1ccccc1C|25|336.4390000000001|3.118120000000001|64.15|5|1|0.3|5|3|3|25|0|0.7272117464637291|0.8689595397564799|2.24019387353928|-1.4371923313819723|1|0|False|1|1
63527|6-amino-3-(2-methylphenyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one;oxalic acid;hydrate|Cc1ccccc1-n1c(CN2CCCC2)nc2ccc(N)cc2c1=O|25|334.42300000000006|2.8721200000000007|64.15|5|1|0.3|3|4|3|25|0|0.7481941979515236|0.8012353086188833|2.135149313099719|-1.4677451343638566|1|0|False|1|1
63528|6-amino-3-(2-methylphenyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one|Cc1ccccc1-n1c(CN2CCCC2)nc2ccc(N)cc2c1=O|25|334.42300000000006|2.8721200000000007|64.15|5|1|0.3|3|4|3|25|0|0.7481941979515236|0.8012353086188833|2.135149313099719|-1.4677451343638566|1|0|False|1|1
63529|6-amino-2-(ethylsulfanylmethyl)-3-(2-methylphenyl)quinazolin-4-one;hydrochloride|CCSCc1nc2ccc(N)cc2c(=O)n1-c1ccccc1C|23|325.43700000000007|3.529420000000002|60.91|5|1|0.2222222222222222|4|3|3|23|0|0.7455221507207582|0.8336887299780879|2.303759181257858|-1.5109910599520564|1|0|False|1|1
63530|6-amino-2-(ethylsulfanylmethyl)-3-(2-methylphenyl)quinazolin-4-one|CCSCc1nc2ccc(N)cc2c(=O)n1-c1ccccc1C|23|325.43700000000007|3.529420000000002|60.91|5|1|0.2222222222222222|4|3|3|23|0|0.7455221507207582|0.8336887299780879|2.303759181257858|-1.5109910599520564|1|0|False|1|1
63531|6-amino-2-(hydroxymethyl)-3-(2-methylphenyl)quinazolin-4-one;dihydrochloride|Cc1ccccc1-n1c(CO)nc2ccc(N)cc2c1=O|21|281.31500000000005|1.76862|81.13999999999999|5|2|0.125|2|3|3|21|0|0.7013939487004635|0.7093177416869675|2.1320595265599405|-1.0650032143071095|1|0|False|1|1
63532|6-amino-2-(hydroxymethyl)-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(CO)nc2ccc(N)cc2c1=O|21|281.31500000000005|1.76862|81.13999999999999|5|2|0.125|2|3|3|21|0|0.7013939487004635|0.7093177416869675|2.1320595265599405|-1.0650032143071095|1|0|False|1|1
63533|7-chloro-1-[2-(dimethylamino)ethyl]-2,3-dihydroquinazolin-4-one;hydrochloride|CN(C)CCN1CNC(=O)c2ccc(Cl)cc21|17|253.733|1.4089000000000005|35.58|3|1|0.4166666666666667|3|2|1|17|0|0.8848853319710033|0.3355095189094874|2.5236950597456307|-0.8535162060912704|1|0|False|1|1
63534|7-chloro-1-[2-(dimethylamino)ethyl]-2,3-dihydroquinazolin-4-one|CN(C)CCN1CNC(=O)c2ccc(Cl)cc21|17|253.733|1.4089000000000005|35.58|3|1|0.4166666666666667|3|2|1|17|0|0.8848853319710033|0.3355095189094874|2.5236950597456307|-0.8535162060912704|1|0|False|1|1
63535|1-[2-(dimethylamino)ethyl]-2,3-dihydroquinazolin-4-one;hydrochloride|CN(C)CCN1CNC(=O)c2ccccc21|16|219.288|0.7555000000000003|35.58|3|1|0.4166666666666667|3|2|1|16|0|0.8147838147640392|0.3191268366234258|2.40364078304064|-0.5718925678014749|1|0|False|1|1
63536|1-[2-(dimethylamino)ethyl]-2,3-dihydroquinazolin-4-one|CN(C)CCN1CNC(=O)c2ccccc21|16|219.288|0.7555000000000003|35.58|3|1|0.4166666666666667|3|2|1|16|0|0.8147838147640392|0.3191268366234258|2.40364078304064|-0.5718925678014749|1|0|False|1|1
63537|7-chloro-3-(3-chlorophenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(Cl)c1|20|305.164|4.000920000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6808472491641419|0.4067505892821206|1.902455630556272|-1.6943349931782303|1|0|False|1|1
63538|7-chloro-3-(3-chlorophenyl)-2-methylquinazolin-4-one|Cc1nc2cc(Cl)ccc2c(=O)n1-c1cccc(Cl)c1|20|305.164|4.000920000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6808472491641419|0.4067505892821206|1.902455630556272|-1.6943349931782303|1|0|False|1|1
63539|7-chloro-3-(3,5-dimethylphenyl)-2-methylquinazolin-4-one|Cc1cc(C)cc(-n2c(C)nc3cc(Cl)ccc3c2=O)c1|21|298.7730000000001|3.9643600000000014|34.89|3|0|0.1764705882352941|1|3|3|21|0|0.681274605121632|0.4041547765775833|2.024481020962673|-1.416124751897886|1|0|False|1|1
63540|3-(3,5-dimethylphenyl)-6-iodo-2-methylquinazolin-4-one|Cc1cc(C)cc(-n2c(C)nc3ccc(I)cc3c2=O)c1|21|390.2240000000001|3.915560000000003|34.89|3|0|0.1764705882352941|1|3|3|21|0|0.5908728860413776|0.4404302573580623|2.2089643100873424|-1.6049873480297423|1|0|False|1|1
63542|7-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-methyl-3-(2-methylphenyl)quinazolin-4-one|COc1cc2c(cc1OC)C(c1ccc3c(=O)n(-c4ccccc4C)c(C)nc3c1)=NCC2|33|439.5150000000002|4.413240000000004|65.71000000000001|6|0|0.2222222222222222|4|5|4|33|0|0.4723979236824153|0.640527344586027|2.5334326984259423|-0.4092332364248575|1|1|False|1|1
63544|2-methyl-3-[2-methyl-5-[(4-phenylpiperazin-1-yl)methyl]phenyl]quinazolin-4-one|Cc1ccc(CN2CCN(c3ccccc3)CC2)cc1-n1c(C)nc2ccccc2c1=O|32|424.5480000000002|4.324740000000004|41.370000000000005|5|0|0.2592592592592592|4|5|4|32|0|0.4891730610845656|0.6138257833548368|2.1115994595175245|-1.5225176872035504|1|1|False|1|1
63545|3-[5-(diethylaminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinazolin-4-one|CCN(CC)Cc1nnc(-n2c(-c3ccccc3)nc3ccccc3c2=O)s1|28|391.50000000000017|3.746000000000003|63.91|7|0|0.238095238095238|6|4|4|28|0|0.500893185676164|0.5691255642237942|2.3623442967994137|-1.4929081820172356|1|0|False|1|1
63546|3-[5-[(N-phenylanilino)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-phenylethenyl)quinazolin-4-one|O=c1c2ccccc2nc(C=Cc2ccccc2)n1-c1nnc(CN(c2ccccc2)c2ccccc2)s1|38|513.6260000000002|6.745900000000004|63.91|7|0|0.032258064516129|7|6|6|38|0|0.2363814708895575|0.3854323831537965|2.634492399834407|-0.9423953349488|0|1|False|1|1
63547|3-[5-[(2-methylanilino)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-phenylethenyl)quinazolin-4-one|Cc1ccccc1NCc1nnc(-n2c(C=Cc3ccccc3)nc3ccccc3c2=O)s1|33|451.5550000000002|5.328120000000004|72.7|7|1|0.0769230769230769|6|5|5|33|0|0.3778492406675333|0.5845762536287447|2.483208531520244|-1.314666708616582|0|1|False|1|1
63548|3-[(4-oxoquinazolin-3-yl)methyl]-2-phenylimino-1,3-thiazolidin-4-one|O=C1CSC(=Nc2ccccc2)N1Cn1cnc2ccccc2c1=O|25|350.40300000000013|2.6171000000000006|67.56|6|0|0.1111111111111111|3|4|3|25|0|0.7281592707081602|0.6404234001510298|2.5028539759026707|-1.437181402207972|1|0|False|1|1
63549|2-(4-methoxyphenyl)imino-3-[(4-oxoquinazolin-3-yl)methyl]-1,3-thiazolidin-4-one|COc1ccc(N=C2SCC(=O)N2Cn2cnc3ccccc3c2=O)cc1|27|380.4290000000001|2.625700000000001|76.78999999999999|7|0|0.1578947368421052|4|4|3|27|0|0.6954032892605639|0.6200679830360735|2.526331287281808|-1.3833015426389668|1|0|False|1|1
63550|3-[(6,8-dibromo-4-oxoquinazolin-3-yl)methyl]-2-phenylimino-1,3-thiazolidin-4-one|O=C1CSC(=Nc2ccccc2)N1Cn1cnc2c(Br)cc(Br)cc2c1=O|27|508.19500000000016|4.142100000000003|67.56|6|0|0.1111111111111111|3|4|3|27|0|0.5338826392223502|0.6949046900608247|2.856970317482377|-1.3723284677119|0|1|False|1|1
63551|3-[(6,8-dibromo-4-oxoquinazolin-3-yl)methyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one|COc1ccc(N=C2SCC(=O)N2Cn2cnc3c(Br)cc(Br)cc3c2=O)cc1|29|538.2210000000001|4.150700000000003|76.78999999999999|7|0|0.1578947368421052|4|4|3|29|0|0.4993728973261794|0.6507906595467371|2.8652949402829524|-1.2926423278490726|0|1|False|1|1
63552|2-(4-methoxyphenyl)imino-3-[(6-nitro-4-oxoquinazolin-3-yl)methyl]-1,3-thiazolidin-4-one|COc1ccc(N=C2SCC(=O)N2Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1|30|425.42600000000016|2.5339|119.93|9|0|0.1578947368421052|5|4|3|30|0|0.4549237456433146|0.4699391899844484|2.727755480701992|-1.6570890437823702|1|0|False|1|1
63553|2-(2-methylphenyl)imino-3-[(6-nitro-4-oxoquinazolin-3-yl)methyl]-1,3-thiazolidin-4-one|Cc1ccccc1N=C1SCC(=O)N1Cn1cnc2ccc([N+](=O)[O-])cc2c1=O|29|409.4270000000001|2.8337200000000013|110.7|8|0|0.1578947368421052|4|4|3|29|0|0.4839277432744345|0.5289492797359865|2.776037904635672|-1.7762193376151072|1|0|False|1|1
63554|6,7-dibromo-2-[(2-methoxyphenoxy)methyl]-3-(1,3-thiazol-2-yl)quinazolin-4-one|COc1ccccc1OCc1nc2cc(Br)c(Br)cc2c(=O)n1-c1nccs1|28|523.2060000000001|4.954800000000003|66.24000000000001|7|0|0.1052631578947368|5|4|4|28|0|0.3705511967249251|0.5888186543562144|2.5389619677395867|-1.279493256951476|0|1|False|1|1
63555|6,7-dibromo-2-[(2-methoxyphenoxy)methyl]-3-pyridin-2-ylquinazolin-4-one|COc1ccccc1OCc1nc2cc(Br)c(Br)cc2c(=O)n1-c1ccccn1|29|517.1770000000001|4.893300000000004|66.24000000000001|6|0|0.0952380952380952|5|4|4|29|0|0.3774290736770824|0.6633918494199083|2.4250615850986126|-1.1215878957170105|0|1|False|1|1
63560|3-[[(dimethylamino)methylamino]methyl]quinazolin-4-one;dihydrochloride|CN(C)CNCn1cnc2ccccc2c1=O|17|232.287|0.4626999999999999|50.16|5|1|0.3333333333333333|4|2|2|17|0|0.7782039485520938|0.6288116336878447|2.5317261972251703|-1.0341972105075057|1|0|False|1|1
63561|3-[[(dimethylamino)methylamino]methyl]quinazolin-4-one|CN(C)CNCn1cnc2ccccc2c1=O|17|232.287|0.4626999999999999|50.16|5|1|0.3333333333333333|4|2|2|17|0|0.7782039485520938|0.6288116336878447|2.5317261972251703|-1.0341972105075057|1|0|False|1|1
63562|3-[[[bis(2-hydroxyethyl)amino]methylamino]methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CNCN(CCO)CCO|21|292.33900000000006|-0.8122999999999998|90.62|7|3|0.4285714285714285|8|2|2|21|0|0.5512495455658352|0.5226353619885319|2.696337466586016|-0.9493301179389428|1|0|False|1|1
63563|3-[[[bis(2-hydroxyethyl)amino]methylamino]methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CNCN(CCO)CCO|21|292.33900000000006|-0.8122999999999998|90.62|7|3|0.4285714285714285|8|2|2|21|0|0.5512495455658352|0.5226353619885319|2.696337466586016|-0.9493301179389428|1|0|False|1|1
63564|3-[(anilinomethylamino)methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CNCNc1ccccc1|21|280.331|2.0132|58.95|5|2|0.125|5|3|3|21|0|0.5542855721543355|0.8086713225273487|2.234026002566164|-0.9313294800688472|1|0|False|1|1
63565|3-[(anilinomethylamino)methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CNCNc1ccccc1|21|280.331|2.0132|58.95|5|2|0.125|5|3|3|21|0|0.5542855721543355|0.8086713225273487|2.234026002566164|-0.9313294800688472|1|0|False|1|1
63566|3-[[(4-methoxyanilino)methylamino]methyl]quinazolin-4-one;dihydrochloride|COc1ccc(NCNCn2cnc3ccccc3c2=O)cc1|23|310.3570000000001|2.0218|68.18|6|2|0.1764705882352941|6|3|3|23|0|0.5384168547583649|0.8046038293598896|2.2580727236052915|-0.9054016955721128|1|0|True|1|1
63567|3-[[(4-methoxyanilino)methylamino]methyl]quinazolin-4-one|COc1ccc(NCNCn2cnc3ccccc3c2=O)cc1|23|310.3570000000001|2.0218|68.18|6|2|0.1764705882352941|6|3|3|23|0|0.5384168547583649|0.8046038293598896|2.2580727236052915|-0.9054016955721128|1|0|True|1|1
63568|3-(aminomethyl)-6,8-dibromoquinazolin-4-one;dihydrochloride|NCn1cnc2c(Br)cc(Br)cc2c1=O|15|332.98300000000006|1.8377|60.91|4|1|0.1111111111111111|1|2|2|15|0|0.8663746805784319|0.5915919239791343|2.6987575090478195|-0.8662355928021532|1|0|False|1|1
63569|3-(aminomethyl)-6,8-dibromoquinazolin-4-one|NCn1cnc2c(Br)cc(Br)cc2c1=O|15|332.98300000000006|1.8377|60.91|4|1|0.1111111111111111|1|2|2|15|0|0.8663746805784319|0.5915919239791343|2.6987575090478195|-0.8662355928021532|1|0|False|1|1
63570|3-(aminomethyl)-6-nitroquinazolin-4-one;dihydrochloride|NCn1cnc2ccc([N+](=O)[O-])cc2c1=O|16|220.188|0.2208999999999996|104.05|6|1|0.1111111111111111|2|2|2|16|0|0.5754308027273523|0.521880874450636|2.384104069753926|-1.5950257225208315|1|0|False|1|1
63571|3-(aminomethyl)-6-nitroquinazolin-4-one|NCn1cnc2ccc([N+](=O)[O-])cc2c1=O|16|220.188|0.2208999999999996|104.05|6|1|0.1111111111111111|2|2|2|16|0|0.5754308027273523|0.521880874450636|2.384104069753926|-1.5950257225208315|1|0|False|1|1
63572|3-[[bis(2-hydroxyethyl)amino]methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CN(CCO)CCO|19|263.2969999999999|-0.3594000000000001|78.59|6|2|0.3846153846153846|6|2|2|19|0|0.7439260099887447|0.6652657544443034|2.3735335589091324|-1.209645955555463|1|0|False|1|1
63573|3-[[bis(2-hydroxyethyl)amino]methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CN(CCO)CCO|19|263.2969999999999|-0.3594000000000001|78.59|6|2|0.3846153846153846|6|2|2|19|0|0.7439260099887447|0.6652657544443034|2.3735335589091324|-1.209645955555463|1|0|False|1|1
63574|3-[(2-methylanilino)methyl]quinazolin-4-one;dihydrochloride|Cc1ccccc1NCn1cnc2ccccc2c1=O|20|265.31600000000003|2.7745200000000008|46.92|4|1|0.125|3|3|3|20|0|0.7917754381920366|0.6715276518113192|1.9784913922084133|-1.3742761907994798|1|0|False|1|1
63575|3-[(2-methylanilino)methyl]quinazolin-4-one|Cc1ccccc1NCn1cnc2ccccc2c1=O|20|265.31600000000003|2.7745200000000008|46.92|4|1|0.125|3|3|3|20|0|0.7917754381920366|0.6715276518113192|1.9784913922084133|-1.3742761907994798|1|0|False|1|1
63576|3-[(2-methoxyanilino)methyl]quinazolin-4-one;dihydrochloride|COc1ccccc1NCn1cnc2ccccc2c1=O|21|281.31500000000005|2.4747000000000003|56.15|5|1|0.125|4|3|3|21|0|0.7979002912176727|0.7769346284643347|1.9895641752871496|-1.166286616343062|1|0|False|1|1
63577|3-[(2-methoxyanilino)methyl]quinazolin-4-one|COc1ccccc1NCn1cnc2ccccc2c1=O|21|281.31500000000005|2.4747000000000003|56.15|5|1|0.125|4|3|3|21|0|0.7979002912176727|0.7769346284643347|1.9895641752871496|-1.166286616343062|1|0|False|1|1
63578|3-[2-(1H-benzimidazol-2-yl)phenyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2[nH]1|32|414.4680000000001|5.596000000000004|63.57|4|1|0.0|3|6|6|32|0|0.4101891573294601|0.4832211329232795|2.1471957504931023|-0.6608988662040627|0|1|False|1|1
63579|3-[3-(1H-benzimidazol-2-yl)phenyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1-c1cccc(-c2nc3ccccc3[nH]2)c1|32|414.4680000000001|5.596000000000004|63.57|4|1|0.0|3|6|6|32|0|0.4101891573294601|0.4832211329232795|2.122930001505248|-1.037803817574719|0|1|False|1|1
63580|3-[4-(1H-benzimidazol-2-yl)phenyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc(-c2nc3ccccc3[nH]2)cc1|32|414.4680000000001|5.596000000000004|63.57|4|1|0.0|3|6|6|32|0|0.4101891573294601|0.4832211329232795|2.0753167221530227|-0.9901545530597188|0|1|False|1|1
63581|3-[2-(1H-benzimidazol-2-yl)phenyl]-6-bromo-2-phenylquinazolin-4-one|O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2[nH]1|33|493.36400000000015|6.358500000000004|63.57|4|1|0.0|3|6|6|33|0|0.3122325782930779|0.4931148830140157|2.2812402523767084|-0.7917540204083332|0|1|False|1|1
63582|3-[4-(1H-benzimidazol-2-yl)phenyl]-6-bromo-2-phenylquinazolin-4-one|O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1-c1ccc(-c2nc3ccccc3[nH]2)cc1|33|493.36400000000015|6.358500000000005|63.57|4|1|0.0|3|6|6|33|0|0.3122325782930779|0.4931148830140157|2.210843265858072|-1.111032262207758|0|1|False|1|1
63583|3-[3-(1H-benzimidazol-2-yl)phenyl]-6,8-dibromo-2-phenylquinazolin-4-one|O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1-c1cccc(-c2nc3ccccc3[nH]2)c1|34|572.2600000000002|7.121000000000004|63.57|4|1|0.0|3|6|6|34|0|0.2458093502978603|0.4763886686414694|2.4542454280873525|-1.099551433765618|0|1|False|1|1
63584|3-[2-(1H-benzimidazol-2-yl)phenyl]-6-iodo-2-phenylquinazolin-4-one|O=c1c2cc(I)ccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2[nH]1|33|540.3640000000001|6.200600000000004|63.57|4|1|0.0|3|6|6|33|0|0.2721288013880772|0.4889542521710002|2.358881489490111|-0.9848532771463636|0|1|False|1|1
63585|3-[3-(1H-benzimidazol-2-yl)phenyl]-6-iodo-2-phenylquinazolin-4-one|O=c1c2cc(I)ccc2nc(-c2ccccc2)n1-c1cccc(-c2nc3ccccc3[nH]2)c1|33|540.3640000000001|6.200600000000005|63.57|4|1|0.0|3|6|6|33|0|0.2721288013880771|0.4889542521710002|2.335116065223655|-1.3467145482645155|0|1|False|1|1
63586|3-[3-(1H-benzimidazol-2-yl)phenyl]-6-bromo-2-methylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1-c1cccc(-c2nc3ccccc3[nH]2)c1|28|431.29300000000006|4.999920000000003|63.57|4|1|0.0454545454545454|2|5|5|28|0|0.4280129169930858|0.5644515720193986|2.2329015617566785|-1.4205292541026364|1|1|False|1|1
63587|3-[4-(1H-benzimidazol-2-yl)phenyl]-6-bromo-2-methylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(-c2nc3ccccc3[nH]2)cc1|28|431.29300000000006|4.999920000000003|63.57|4|1|0.0454545454545454|2|5|5|28|0|0.4280129169930858|0.5644515720193986|2.177058826713944|-1.3481943893336363|1|1|False|1|1
63588|3-[2-(1H-benzimidazol-2-yl)phenyl]-6,8-dibromo-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1-c1nc2ccccc2[nH]1|29|510.1890000000002|5.762420000000004|63.57|4|1|0.0454545454545454|2|5|5|29|0|0.3286397232220772|0.5718743329208498|2.493291427545323|-0.8949832685483379|0|1|False|1|1
63589|3-[3-(1H-benzimidazol-2-yl)phenyl]-6,8-dibromo-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1cccc(-c2nc3ccccc3[nH]2)c1|29|510.1890000000002|5.762420000000004|63.57|4|1|0.0454545454545454|2|5|5|29|0|0.3286397232220772|0.5718743329208498|2.45563656192901|-1.303866941481132|0|1|False|1|1
63590|3-[4-(1H-benzimidazol-2-yl)phenyl]-6,8-dibromo-2-phenylquinazolin-4-one|O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1-c1ccc(-c2nc3ccccc3[nH]2)cc1|34|572.2600000000002|7.121000000000004|63.57|4|1|0.0|3|6|6|34|0|0.2458093502978603|0.4763886686414694|2.408555917597841|-1.0582208464856768|0|1|False|1|1
63591|6,8-dibromo-2-[(3-methylpiperidin-1-yl)methyl]-3-phenylquinazolin-4-one|CC1CCCN(Cc2nc3c(Br)cc(Br)cc3c(=O)n2-c2ccccc2)C1|27|491.2270000000002|5.142600000000005|38.13|4|0|0.3333333333333333|3|4|3|27|2|0.5095687172131007|0.6322593713697484|2.8047273344556807|-1.321446129254071|0|1|False|1|1
63592|6,8-dibromo-3-(2-methylphenyl)-2-(morpholin-4-ylmethyl)quinazolin-4-one|Cc1ccccc1-n1c(CN2CCOCC2)nc2c(Br)cc(Br)cc2c1=O|27|493.199|4.051320000000004|47.36|5|0|0.3|3|4|3|27|0|0.5529481030623882|0.6927318106114514|2.411411875923936|-1.5319388943357632|1|1|False|1|1
63593|6,8-dibromo-3-[2-(dimethylamino)ethyl]-2-ethylquinazolin-4-one|CCc1nc2c(Br)cc(Br)cc2c(=O)n1CCN(C)C|20|403.11800000000017|3.045500000000001|38.13|4|0|0.4285714285714285|4|2|2|20|0|0.7882278419303999|0.5838733546433835|2.5046081030837453|-1.5114333481338305|1|0|False|1|1
63594|6-bromo-2-methyl-3-[2-(propan-2-ylamino)ethyl]quinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1CCNC(C)C|19|324.22200000000004|2.46542|46.92|4|1|0.4285714285714285|4|2|2|19|0|0.9397611653545784|0.6827891131600196|2.1992734997375347|-1.519640466724605|1|0|False|1|1
63595|6-bromo-2-ethyl-3-[2-(ethylamino)ethyl]quinazolin-4-one|CCNCCn1c(CC)nc2ccc(Br)cc2c1=O|19|324.2220000000001|2.3309|46.92|4|1|0.4285714285714285|5|2|2|19|0|0.8589462899443762|0.6985858014232367|2.237864328139901|-1.6326005856994528|1|0|False|1|1
63596|6,8-dibromo-2-ethyl-3-[2-(propan-2-ylamino)ethyl]quinazolin-4-one|CCc1nc2c(Br)cc(Br)cc2c(=O)n1CCNC(C)C|21|417.14500000000015|3.4819000000000013|46.92|4|1|0.4666666666666667|5|2|2|21|0|0.8109238996908666|0.7615153025063263|2.557175604237837|-1.3264709000925954|1|0|False|1|1
63597|3-(3-chloro-2-methylphenyl)-2-ethylquinazolin-4-one;hydrochloride|CCc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C|21|298.773|3.909920000000003|34.89|3|0|0.1764705882352941|2|3|3|21|0|0.718754703537573|0.4338951103548404|1.9473401002235635|-1.5384744712766478|1|0|False|1|1
63598|3-(3-chloro-2-methylphenyl)-2-ethylquinazolin-4-one|CCc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C|21|298.773|3.909920000000003|34.89|3|0|0.1764705882352941|2|3|3|21|0|0.718754703537573|0.4338951103548404|1.9473401002235635|-1.5384744712766478|1|0|False|1|1
63607|3-(4-chlorophenyl)-2-[[2-(4-methylphenyl)ethylamino]methyl]quinazolin-4-one|Cc1ccc(CCNCc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1|29|403.9130000000001|4.679820000000004|46.92|4|1|0.1666666666666666|6|4|4|29|0|0.4753263969937734|0.7447647988173831|2.00567975668606|-1.3325096493165174|1|1|False|1|1
63608|3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)ethylamino]methyl]quinazolin-4-one|O=c1c2ccccc2nc(CNCCc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1|29|424.331|5.024800000000004|46.92|4|1|0.1304347826086956|6|4|4|29|0|0.4421953513588855|0.7536499056952503|2.0173088775651813|-1.1975737535083175|0|1|False|1|1
63609|2-[[(3,4-dimethoxyphenyl)methylamino]methyl]-3-phenylquinazolin-4-one|COc1ccc(CNCc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC|30|401.4660000000001|3.692700000000002|65.38|6|1|0.1666666666666666|7|4|4|30|0|0.511640289727957|0.7696893791833624|2.009007719740844|-1.0483818041401098|1|0|False|1|1
63610|2-[[(2,4-dichlorophenyl)methylamino]methyl]-3-(4-methoxyphenyl)quinazolin-4-one|COc1ccc(-n2c(CNCc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1|30|440.33000000000015|4.990900000000004|56.15|5|1|0.1304347826086956|6|4|4|30|0|0.45911306982481|0.8216872155278114|2.1058625837220912|-1.48320807198157|1|1|False|1|1
63611|3-(4-chlorophenyl)-2-[[(2,4-dichlorophenyl)methylamino]methyl]quinazolin-4-one|O=c1c2ccccc2nc(CNCc2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1|29|444.74900000000014|5.635700000000004|46.92|4|1|0.0909090909090909|5|4|4|29|0|0.4334334478900858|0.7534162469697733|2.106161307063396|-1.5390428752335277|0|1|False|1|1
63612|2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one|Cc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1|34|470.5980000000002|4.135020000000004|58.44|6|0|0.2222222222222222|5|5|4|34|0|0.3242271778735983|0.6498694606643796|2.1114817917237154|-1.8698001342081056|1|1|False|1|1
63613|3-(4-methoxyphenyl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one|COc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4C)CC3)nc3ccccc3c2=O)cc1|36|500.62400000000025|4.143620000000003|67.67|7|0|0.25|6|5|4|36|0|0.2928343115225864|0.5967514980330121|2.1844077011792784|-1.791950278764683|0|1|False|1|1
63614|3-(3-fluorophenyl)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one|Cc1cccc(N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3cccc(F)c3)CC2)c1|35|488.58800000000025|4.274120000000004|58.44|6|0|0.2222222222222222|5|5|4|35|0|0.3101881540709916|0.6513301257016905|2.2321705745943525|-2.1248226529288745|1|1|False|1|1
63615|3-(3-fluorophenyl)-2-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one|Cc1ccc(N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3cccc(F)c3)CC2)cc1|35|488.58800000000025|4.274120000000004|58.44|6|0|0.2222222222222222|5|5|4|35|0|0.3101881540709916|0.6513301257016905|2.19916052128133|-2.1423667050308746|1|1|True|1|1
63621|2-[4-(benzylideneamino)phenyl]-3-(2,4-dichlorophenyl)quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccccc3)cc2)n1-c1ccc(Cl)cc1Cl|33|470.35900000000015|7.1101000000000045|47.25|4|0|0.0|4|5|5|33|0|0.2629455652957168|0.5054956460022383|2.276571814628891|-1.2737731972753152|0|1|False|1|1
63622|2-[4-(benzylideneamino)phenyl]-3-(2-nitrophenyl)quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccccc3)cc2)n1-c1ccccc1[N+](=O)[O-]|34|446.4660000000001|5.7115000000000045|90.39|6|0|0.0|5|5|5|34|0|0.1963748069336482|0.5404705689249312|2.3462761973181223|-1.195705839993306|0|1|False|1|1
63623|2-[4-(benzylideneamino)phenyl]-3-(4-chloro-2-nitrophenyl)quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccccc3)cc2)n1-c1ccc(Cl)cc1[N+](=O)[O-]|35|480.9110000000002|6.364900000000005|90.39|6|0|0.0|5|5|5|35|0|0.1660087236572891|0.5428965532839096|2.413845822119108|-1.3925322182104118|0|1|False|1|1
63624|2-[4-(benzylideneamino)phenyl]-3-(2-chloro-4-nitrophenyl)quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccccc3)cc2)n1-c1ccc([N+](=O)[O-])cc1Cl|35|480.9110000000002|6.364900000000005|90.39|6|0|0.0|5|5|5|35|0|0.1660087236572891|0.5428965532839096|2.4029334078007523|-1.4068199696657262|0|1|False|1|1
63625|2-[4-(benzylideneamino)phenyl]-3-(4-chloro-3-nitrophenyl)quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccccc3)cc2)n1-c1ccc(Cl)c([N+](=O)[O-])c1|35|480.9110000000002|6.364900000000005|90.39|6|0|0.0|5|5|5|35|0|0.1660087236572891|0.5428965532839096|2.402731884571507|-1.5572866774576115|0|1|False|1|1
63626|3-(2-chloro-4-nitrophenyl)-2-[4-[(4-chlorophenyl)methylideneamino]phenyl]quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)n1-c1ccc([N+](=O)[O-])cc1Cl|36|515.3560000000002|7.018300000000004|90.39|6|0|0.0|5|5|5|36|0|0.1429575203075283|0.53828859193567|2.455132762936042|-1.480760986099578|0|1|False|1|1
63627|2-[4-[(4-chlorophenyl)methylideneamino]phenyl]-3-(4-nitrophenyl)quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)n1-c1ccc([N+](=O)[O-])cc1|35|480.9110000000002|6.364900000000005|90.39|6|0|0.0|5|5|5|35|0|0.1660087236572891|0.5428965532839096|2.342466842682702|-1.520810695102195|0|1|False|1|1
63628|3-(4-chloro-2-nitrophenyl)-2-[4-[(4-chlorophenyl)methylideneamino]phenyl]quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)n1-c1ccc(Cl)cc1[N+](=O)[O-]|36|515.3560000000002|7.018300000000004|90.39|6|0|0.0|5|5|5|36|0|0.1429575203075283|0.53828859193567|2.465833285714236|-1.385762494942467|0|1|False|1|1
63629|3-(3-amino-4-chlorophenyl)-2-[4-(benzylideneamino)phenyl]quinazolin-4-one|Nc1cc(-n2c(-c3ccc(N=Cc4ccccc4)cc3)nc3ccccc3c2=O)ccc1Cl|33|450.9290000000002|6.038900000000004|73.27000000000001|5|1|0.0|4|5|5|33|0|0.2677720060244785|0.6789795685230903|2.347813160782735|-1.344516757240488|0|1|False|1|1
63630|3-[4-[2-[4-[(4-chlorophenyl)methylideneamino]phenyl]-4-oxoquinazolin-3-yl]phenyl]-2-phenylimino-1,3-thiazolidin-4-one|O=C1CSC(=Nc2ccccc2)N1c1ccc(-n2c(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)nc3ccccc3c2=O)cc1|45|626.1410000000002|8.224200000000005|79.92|7|0|0.0277777777777777|6|7|6|45|0|0.1746931592918597|0.3540652195450067|2.8458821784570585|-1.3195097430683849|0|1|False|1|1
63631|3-[2-chloro-5-[2-[4-[(4-chlorophenyl)methylideneamino]phenyl]-4-oxoquinazolin-3-yl]phenyl]-2-phenylimino-1,3-thiazolidin-4-one|O=C1CSC(=Nc2ccccc2)N1c1cc(-n2c(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)nc3ccccc3c2=O)ccc1Cl|46|660.5860000000001|8.8776|79.92|7|0|0.0277777777777777|6|7|6|46|0|0.1672903524953289|0.3349376568082781|2.956707300380636|-1.3807923490616374|0|1|False|1|1
63632|2-[[[2,3-dihydroxy-2-(4-nitrophenyl)propyl]amino]methyl]-3-(4-methylphenyl)quinazolin-4-one|Cc1ccc(-n2c(CNCC(O)(CO)c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1|34|460.4900000000002|2.57202|130.52|8|3|0.2|8|4|4|34|2|0.2720721441648411|0.4970129176267293|2.998924067188529|-1.0917575416549887|1|0|False|1|1
63633|3-(4-bromophenyl)-2-[[[2,3-dihydroxy-2-(4-nitrophenyl)propyl]amino]methyl]quinazolin-4-one|O=c1c2ccccc2nc(CNCC(O)(CO)c2ccc([N+](=O)[O-])cc2)n1-c1ccc(Br)cc1|34|525.3590000000002|3.0261000000000013|130.52|8|3|0.1666666666666666|8|4|4|34|2|0.238213415018797|0.4991217373227373|3.0477865671885285|-1.0943044798682886|0|0|False|1|1
63634|3-(3-oxo-3-phenylpropyl)quinazolin-4-one|O=C(CCn1cnc2ccccc2c1=O)c1ccccc1|21|278.311|2.669500000000001|51.96|4|0|0.1176470588235294|4|3|3|21|0|0.6893719253402558|0.6168497423943788|1.771768715009724|-1.1214083936357049|1|0|False|1|1
63635|3-(4-bromophenyl)-1-(3-piperidin-1-ylpropanoyl)-2H-quinazolin-4-one|O=C1c2ccccc2N(C(=O)CCN2CCCCC2)CN1c1ccc(Br)cc1|28|442.357|4.276000000000003|43.86000000000001|3|0|0.3636363636363636|4|4|2|28|0|0.7104521104025895|0.5354587129922989|2.357318655773774|-1.204194020047218|1|1|False|1|1
63636|2-[(4-nitrophenyl)methoxy]-3-(1,3-thiazol-2-yl)quinazolin-4-one|O=c1c2ccccc2nc(OCc2ccc([N+](=O)[O-])cc2)n1-c1nccs1|27|380.3850000000001|3.329400000000001|100.15|8|0|0.0555555555555555|5|4|4|27|0|0.3888321965516592|0.482866298520434|2.3995875002995586|-1.5275263519643263|1|0|False|1|1
63637|2-[(4-methoxyphenyl)methoxy]-3-(1,3-thiazol-2-yl)quinazolin-4-one|COc1ccc(COc2nc3ccccc3c(=O)n2-c2nccs2)cc1|26|365.414|3.429800000000002|66.24000000000001|7|0|0.1052631578947368|5|4|4|26|0|0.5420409057909481|0.5545580969015881|2.265536776913054|-1.2069875044239462|1|0|False|1|1
63638|6-iodo-2-phenylmethoxy-3-pyridin-2-ylquinazolin-4-one|O=c1c2cc(I)ccc2nc(OCc2ccccc2)n1-c1ccccn1|26|455.25500000000017|3.9643000000000015|57.01|5|0|0.05|4|4|4|26|0|0.4375325773721634|0.6720681692002497|2.32647989432196|-1.4728935894170698|1|0|False|1|1
63639|6,8-dibromo-2-[(4-nitrophenyl)methoxy]-3-pyridin-2-ylquinazolin-4-one|O=c1c2cc(Br)cc(Br)c2nc(OCc2ccc([N+](=O)[O-])cc2)n1-c1ccccn1|30|532.1480000000003|4.792900000000003|100.15|7|0|0.05|5|4|4|30|0|0.2708585165866488|0.5770456211587913|2.6120065214259736|-1.366608630007094|0|1|False|1|1
63642|2-methyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|Cc1cc(-n2c(C)nc3ccccc3c2=O)on1|18|241.25000000000003|1.99054|60.92|5|0|0.1538461538461538|1|3|3|18|0|0.653303162551524|0.5150431603985441|2.4311077336842217|-1.4173631133417|1|0|False|1|1
63643|6,8-dibromo-3-[2-(2,5-dihydroxyphenyl)ethyl]-2-phenylquinazolin-4-one|O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1CCc1cc(O)ccc1O|29|516.1890000000003|5.242400000000005|75.35000000000001|5|2|0.0909090909090909|4|4|4|29|0|0.3641879270956161|0.8437166046953927|2.457697942159124|-0.4551629519463516|0|1|False|1|1
63644|6-bromo-3-[[2-(4-methylphenyl)-1H-indol-3-yl]methyl]quinazolin-4-one|Cc1ccc(-c2[nH]c3ccccc3c2Cn2cnc3ccc(Br)cc3c2=O)cc1|29|444.3320000000001|5.664020000000003|50.68|3|1|0.0833333333333333|3|5|5|29|0|0.3903115683721004|0.5034461710949899|2.2597764599827634|-0.9367754161534066|0|1|False|1|1
63645|3-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]quinazolin-4-one|O=c1c2ccccc2ncn1Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12|28|385.854|5.246500000000004|50.68|3|1|0.0434782608695652|3|5|5|28|0|0.4610124513910401|0.487050449084235|2.124797038096059|-0.9177355277433928|0|0|False|1|1
63646|3-(1H-indol-3-ylmethyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1Cc1c[nH]c2ccccc12|22|289.338|3.2345200000000016|50.68|3|1|0.1111111111111111|2|4|4|22|0|0.6156652174232577|0.4982044768906465|1.9463844148790648|-1.116573473989906|1|0|False|1|1
63647|2-methyl-3-[[2-(4-methylphenyl)-1H-indol-3-yl]methyl]quinazolin-4-one|Cc1ccc(-c2[nH]c3ccccc3c2Cn2c(C)nc3ccccc3c2=O)cc1|29|379.46300000000014|5.209940000000005|50.68|3|1|0.12|3|5|5|29|0|0.4677613594273286|0.4848235005979922|2.145619866576169|-0.9055131829808896|0|0|False|1|1
63648|6-iodo-3-[2-[1-(morpholin-4-ylmethyl)benzimidazol-2-yl]phenyl]-2-phenylquinazolin-4-one|O=c1c2cc(I)ccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2n1CN1CCOCC1|40|639.4969999999997|5.9637000000000056|65.18|7|0|0.15625|5|7|6|40|0|0.2179942353986429|0.3542456940562467|2.660551610396503|-1.1979354365555204|0|1|False|1|1
63649|6-iodo-3-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenyl]-2-phenylquinazolin-4-one|CN1CCC(Cn2c(-c3ccccc3-n3c(-c4ccccc4)nc4ccc(I)cc4c3=O)nc3ccccc32)CC1|41|651.5519999999999|7.015800000000006|55.95|6|0|0.2058823529411764|5|7|6|41|0|0.1883293607767205|0.3789627242598571|2.671080033279498|-0.9908184218912172|0|1|False|1|1
63650|6-bromo-3-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenyl]-2-phenylquinazolin-4-one|CN1CCC(Cn2c(-c3ccccc3-n3c(-c4ccccc4)nc4ccc(Br)cc4c3=O)nc3ccccc32)CC1|41|604.552|7.173700000000006|55.95|6|0|0.2058823529411764|5|7|6|41|0|0.2094342600373043|0.3976677489932638|2.6083200332794974|-0.835397068906949|0|1|False|1|1
63651|3-[1-[1-[(4-methylpiperidin-1-yl)methyl]benzimidazol-2-yl]-2-phenylethyl]-2-phenylquinazolin-4-one|CC1CCN(Cn2c(C(Cc3ccccc3)n3c(-c4ccccc4)nc4ccccc4c3=O)nc3ccccc32)CC1|42|553.71|6.934700000000007|55.95|6|0|0.25|7|7|6|42|2|0.2150373778894354|0.4164195481579572|3.07233533485198|-0.9595143876676334|0|1|False|1|1
63653|2-methyl-3-[2-[1-(piperidin-1-ylmethyl)benzimidazol-2-yl]phenyl]quinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1-c1nc2ccccc2n1CN1CCCCC1|34|449.5580000000003|5.154220000000005|55.95|6|0|0.25|4|6|5|34|0|0.3805830556050861|0.5142568319954591|2.393725707807633|-1.0173585502785505|0|1|False|1|1
63654|2-[[2-(4-chlorophenyl)ethylamino]methyl]-6-iodo-3-(4-methoxyphenyl)quinazolin-4-one|COc1ccc(-n2c(CNCCc3ccc(Cl)cc3)nc3ccc(I)cc3c2=O)cc1|31|545.8080000000001|4.984600000000005|56.15|5|1|0.1666666666666666|7|4|4|31|0|0.2628041475166508|0.8198067257521473|2.249329978451144|-1.4700966352956129|0|1|False|1|1
63655|2-[[(2,4-dichlorophenyl)methylamino]methyl]-3-(4-methylphenyl)quinazolin-4-one|Cc1ccc(-n2c(CNCc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1|29|424.3310000000001|5.290720000000005|46.92|4|1|0.1304347826086956|5|4|4|29|0|0.473663109648077|0.7470945643542369|2.094392076294163|-1.6207995667244863|0|1|False|1|1
63656|2-(3-hydroxyphenyl)-3-(4-oxo-2-phenylquinazolin-3-yl)-1,3-thiazolidin-4-one|O=C1CSC(c2cccc(O)c2)N1n1c(-c2ccccc2)nc2ccccc2c1=O|30|415.4740000000001|3.679300000000002|75.43|6|1|0.0869565217391304|3|5|4|30|2|0.5525027901817233|0.721692893420807|3.012594610288849|-0.4499680787911099|1|0|False|1|1
63657|2-(4-hydroxy-3-methoxyphenyl)-3-(4-oxo-2-phenylquinazolin-3-yl)-1,3-thiazolidin-4-one|COc1cc(C2SCC(=O)N2n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O|32|445.50000000000017|3.687900000000003|84.66000000000001|7|1|0.125|4|5|4|32|2|0.5158401961648719|0.6835843789395215|3.044184712980848|-0.3104478170554312|1|0|False|1|1
63658|2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]quinazolin-4-one|Cc1ccc(-c2nnc(Cn3c(C)nc4ccccc4c3=O)o2)cc1|25|332.3630000000001|3.111640000000002|73.81|6|0|0.1578947368421052|3|4|4|25|0|0.5761559046317624|0.5637048096932807|2.0784743130997185|-1.7950664811441042|1|0|False|1|1
63659|3-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1Cc1nnc(Cc2ccccc2)o1|25|332.36299999999994|2.7270200000000013|73.81|6|0|0.1578947368421052|4|4|4|25|0|0.5743409836016198|0.5923770515233867|2.124231847346296|-1.4698399704404244|1|0|False|1|1
63660|6,8-dibromo-3-[[5-(2-chlorophenoxy)-1,3,4-oxadiazol-2-yl]methyl]-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1Cc1nnc(Oc2ccccc2Cl)o1|28|526.5720000000002|5.106920000000002|83.04|7|0|0.1111111111111111|4|4|4|28|0|0.3677588392203029|0.5778631325039083|2.7821939127249813|-1.5096146520508686|0|1|False|1|1
63661|6,8-dibromo-2-(butan-2-ylsulfanylmethyl)-3-(2-methoxyphenyl)quinazolin-4-one|CCC(C)SCc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1OC|27|512.2670000000002|5.951000000000005|44.120000000000005|5|0|0.3|6|3|3|27|2|0.4097350696075066|0.7389286589138395|3.0331847250650723|-0.9124911406730666|0|0|False|1|1
63662|2-(1,3-benzothiazol-2-ylsulfonylmethyl)-6,8-dibromo-3-(2-methoxyphenyl)quinazolin-4-one|COc1ccccc1-n1c(CS(=O)(=O)c2nc3ccccc3s2)nc2c(Br)cc(Br)cc2c1=O|34|621.3320000000001|5.502900000000003|91.15|8|0|0.0869565217391304|5|5|5|34|0|0.2575826629558765|0.396647193217867|2.739522438576863|-1.4229092836472736|0|1|False|1|1
63663|2-(1,3-benzothiazol-2-ylsulfonylmethyl)-6,8-dibromo-3-(2-chlorophenyl)quinazolin-4-one|O=c1c2cc(Br)cc(Br)c2nc(CS(=O)(=O)c2nc3ccccc3s2)n1-c1ccccc1Cl|33|625.7510000000001|6.147700000000003|81.91999999999999|7|0|0.0454545454545454|4|5|5|33|0|0.239512266792472|0.4432914845554267|2.75339092132864|-1.6076203111785698|0|1|False|1|1
63664|6,8-dibromo-2-(butan-2-ylsulfonylmethyl)-3-(2-methoxyphenyl)quinazolin-4-one|CCC(C)S(=O)(=O)Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1OC|29|544.2650000000001|4.6326000000000045|78.26|6|0|0.3|6|3|3|29|2|0.4525593237035917|0.7552765213711335|3.1451923351864464|-1.0208040297584755|0|0|False|1|1
63665|N-(2,5-dichlorophenyl)imino-4-(dimethylamino)-N'-(2-methyl-4-oxoquinazolin-3-yl)benzenecarboximidamide|Cc1nc2ccccc2c(=O)n1N=C(N=Nc1cc(Cl)ccc1Cl)c1ccc(N(C)C)cc1|33|479.37100000000015|6.071520000000005|75.21|6|0|0.125|4|4|4|33|0|0.2025547917563178|0.651853874673241|2.865293154579261|-1.3264483653618369|0|1|True|1|1
63666|2-chloro-N-(4-chlorophenyl)imino-N'-(2-ethyl-4-oxoquinazolin-3-yl)benzenecarboximidamide|CCc1nc2ccccc2c(=O)n1N=C(N=Nc1ccc(Cl)cc1)c1ccccc1Cl|31|450.32900000000006|6.2595000000000045|71.97|5|0|0.0869565217391304|4|4|4|31|0|0.2091925356265691|0.6904678738288758|2.722495060560046|-1.334756598347923|0|1|True|1|1
63669|3-[4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-6-iodo-2-methylquinazolin-4-one|COc1ccc(C=C2N=C(C)N(n3c(C)nc4ccc(I)cc4c3=O)C2=O)cc1OC|31|530.3220000000001|3.264420000000002|86.02|7|0|0.1818181818181818|4|4|3|31|0|0.382142184354572|0.6466567899024878|2.8439244549440783|-0.9259008033711064|0|0|False|1|1
63672|3-(4-chlorophenyl)-2-[1-(diethylamino)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanylquinazolin-4-one;hydrochloride|CCN(CC)CC(CN1CCCC1=O)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1|33|485.0530000000001|4.464000000000004|58.44|6|0|0.4|9|4|3|33|2|0.331197044067016|0.6356554832874084|3.1052953438133866|-1.6291769818568091|1|1|False|1|1
63673|3-(4-chlorophenyl)-2-[1-(diethylamino)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanylquinazolin-4-one|CCN(CC)CC(CN1CCCC1=O)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1|33|485.0530000000001|4.464000000000004|58.44|6|0|0.4|9|4|3|33|2|0.331197044067016|0.6356554832874084|3.1052953438133866|-1.6291769818568091|1|1|False|1|1
63674|3-(4-chlorophenyl)-2-[1-morpholin-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanylquinazolin-4-one;hydrochloride|O=C1CCCN1CC(CN1CCOCC1)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1|34|499.0360000000002|3.454400000000001|67.67|7|0|0.4|7|5|3|34|2|0.3669462697732704|0.6704647340389067|3.085387659845871|-1.6009103733067325|1|0|False|1|1
63675|3-(4-chlorophenyl)-2-[1-morpholin-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanylquinazolin-4-one|O=C1CCCN1CC(CN1CCOCC1)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1|34|499.0360000000002|3.454400000000001|67.67|7|0|0.4|7|5|3|34|2|0.3669462697732704|0.6704647340389067|3.085387659845871|-1.6009103733067325|1|0|False|1|1
63676|2-[1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one;hydrochloride|COc1ccc(-n2c(SC(CN3CCCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1|36|506.6720000000003|4.353400000000003|67.67|7|0|0.4642857142857143|8|5|3|36|2|0.3342466253198333|0.6495105033173845|3.0510676529101337|-1.2328564399824635|0|1|False|1|1
63677|2-[1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one|COc1ccc(-n2c(SC(CN3CCCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1|36|506.6720000000003|4.353400000000003|67.67|7|0|0.4642857142857143|8|5|3|36|2|0.3342466253198333|0.6495105033173845|3.0510676529101337|-1.2328564399824635|0|1|False|1|1
63678|3-[2-[4-(2,4-difluorophenyl)phenoxy]ethyl]quinazolin-4-one|O=c1c2ccccc2ncn1CCOc1ccc(-c2ccc(F)cc2F)cc1|28|378.378|4.420700000000004|44.120000000000005|4|0|0.0909090909090909|5|4|4|28|0|0.5163716423819396|0.598361557834404|1.9900092540643737|-1.4363095500837078|1|0|False|1|1
63679|3-(4-oxoquinazolin-3-yl)-2-(4-propan-2-ylphenyl)propanal|CC(C)c1ccc(C(C=O)Cn2cnc3ccccc3c2=O)cc1|24|320.39200000000005|3.502600000000003|51.96|4|0|0.25|5|3|3|24|2|0.6760992224728899|0.6650045070762245|2.7808333862215946|-0.4611362077815958|1|0|False|1|1
63680|3-[2-oxo-3-(4-phenylphenyl)propyl]quinazolin-4-one|O=C(Cc1ccc(-c2ccccc2)cc1)Cn1cnc2ccccc2c1=O|27|354.4090000000001|3.875300000000002|51.96|4|0|0.0869565217391304|5|4|4|27|0|0.5465278746474282|0.6100832494584592|1.923105124447563|-0.7159096084799184|1|0|False|1|1
63681|2-[2-(dimethylamino)ethylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(SCCN(C)C)nc2ccccc2c1=O|24|339.46400000000006|3.3478200000000022|38.13|5|0|0.2631578947368421|5|3|3|24|0|0.5277237930574494|0.6487640988598122|2.030798641094089|-1.767391448410609|1|0|False|1|1
63682|2-[3-(dimethylamino)propylsulfanyl]-3-methylquinazolin-4-one|CN(C)CCCSc1nc2ccccc2c(=O)n1C|19|277.39300000000003|1.9773|38.13|5|0|0.4285714285714285|5|2|2|19|0|0.4757051431807919|0.5454055086929809|2.0496245603605097|-1.7864479696228213|1|0|False|1|1
63683|2-chloro-6,7-dimethoxy-N-(propan-2-ylideneamino)quinazolin-4-amine;hydrochloride|COc1cc2nc(Cl)nc(NN=C(C)C)c2cc1OC|20|294.7420000000001|3.108100000000001|68.63000000000001|6|1|0.3076923076923077|4|2|2|20|0|0.5329246259053546|0.6959004947262853|2.451823767419409|-0.7936587423248199|1|0|False|1|1
63684|2-chloro-6,7-dimethoxy-N-(propan-2-ylideneamino)quinazolin-4-amine|COc1cc2nc(Cl)nc(NN=C(C)C)c2cc1OC|20|294.7420000000001|3.108100000000001|68.63000000000001|6|1|0.3076923076923077|4|2|2|20|0|0.5329246259053546|0.6959004947262853|2.451823767419409|-0.7936587423248199|1|0|False|1|1
63685|3-[5-[2-hydroxy-3-(4-methylanilino)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one|Cc1ccc(NCC(O)CSc2nnc(-n3c(C)nc4ccccc4c3=O)s2)cc1|30|439.56600000000014|3.4191400000000023|92.93|9|2|0.238095238095238|7|4|4|30|2|0.4262996241605374|0.5431976304098293|2.9474572467702504|-1.614507563606187|1|0|False|1|1
63686|6-bromo-3-[5-[2-hydroxy-3-(4-methylanilino)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one|Cc1ccc(NCC(O)CSc2nnc(-n3c(C)nc4ccc(Br)cc4c3=O)s2)cc1|31|518.4620000000002|4.181640000000003|92.93|9|2|0.238095238095238|7|4|4|31|2|0.3548054615728376|0.5495003857182371|3.0814295017944824|-1.661293954044471|0|1|False|1|1
63687|6,8-dibromo-3-[5-[2-hydroxy-3-(2-methylanilino)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one|Cc1ccccc1NCC(O)CSc1nnc(-n2c(C)nc3c(Br)cc(Br)cc3c2=O)s1|32|597.3580000000002|4.944140000000004|92.93|9|2|0.238095238095238|7|4|4|32|2|0.2917735525931035|0.5270759166543582|3.296166351776834|-1.6227603156858752|0|1|False|1|1
63688|3-[5-[2-hydroxy-3-(4-methylanilino)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]-6-iodo-2-methylquinazolin-4-one|Cc1ccc(NCC(O)CSc2nnc(-n3c(C)nc4ccc(I)cc4c3=O)s2)cc1|31|565.4620000000001|4.023740000000003|92.93|9|2|0.238095238095238|7|4|4|31|2|0.2584246093678051|0.5384554134489886|3.167011319976302|-1.8668512273462448|0|1|False|1|1
63689|1-acetyl-3-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-2H-quinazolin-4-one|COc1ccc(C2N(c3ccc(Cl)cc3)C(=O)c3ccccc3N2C(C)=O)c(OC)c1|31|436.8950000000002|5.0693000000000055|59.08|4|0|0.1666666666666666|4|4|3|31|2|0.572590509961255|0.7322024285563323|2.781710222797617|-0.5943834439991194|0|1|False|1|1
63691|3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1cccc(OCC(O)CN(CCO)CCO)c1|30|413.47400000000016|0.7204199999999996|108.05|8|3|0.3636363636363636|10|3|3|30|2|0.4494738499905402|0.4457581417322961|2.8417850674584546|-1.4177005739812532|1|0|False|1|1
63692|3-[2-(6-bromonaphthalen-2-yl)oxyethyl]quinazolin-4-one|O=c1c2ccccc2ncn1CCOc1ccc2cc(Br)ccc2c1|25|395.256|4.391200000000003|44.120000000000005|4|0|0.1|4|4|4|25|0|0.5149248118881997|0.5909551960769024|1.9989165681049863|-1.253093611132212|1|0|False|1|1
63693|6-methyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|Cc1ccc2ncn(-c3cc(C)no3)c(=O)c2c1|18|241.25|1.99054|60.92|5|0|0.1538461538461538|1|3|3|18|0|0.6533031625515239|0.5150431603985441|2.5878977789330904|-1.4542480039832557|1|0|False|1|1
63694|6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-phenylquinazolin-4-one|Cc1ccc2nc(-c3ccccc3)n(-c3cc(C)no3)c(=O)c2c1|24|317.3480000000001|3.657540000000002|60.92|5|0|0.1052631578947368|2|4|4|24|0|0.5659092658101144|0.5400436887337722|2.359706382585337|-1.2424631859764832|1|0|False|1|1
63695|3-(2,4-dichlorophenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl|20|305.164|4.000920000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6808472491641419|0.4067505892821207|1.875042718468361|-1.5184881014799798|1|0|False|1|1
63696|3-(2-chloro-4-methylphenyl)-2-methylquinazolin-4-one|Cc1ccc(-n2c(C)nc3ccccc3c2=O)c(Cl)c1|20|284.74600000000004|3.655940000000002|34.89|3|0|0.125|1|3|3|20|0|0.6834566741085927|0.3977081200833272|1.8846633228639649|-1.51523070349558|1|0|False|1|1
63697|2-methyl-3-naphthalen-1-ylquinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1-c1cccc2ccccc12|22|286.334|3.8473200000000025|34.89|3|0|0.0526315789473684|1|4|4|22|0|0.5325227450010387|0.3534968665699491|1.808699559109833|-0.9605425452312318|1|0|False|1|1
63698|2-methyl-3-naphthalen-1-ylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1cccc2ccccc12|22|286.334|3.8473200000000025|34.89|3|0|0.0526315789473684|1|4|4|22|0|0.5325227450010387|0.3534968665699491|1.808699559109833|-0.9605425452312318|1|0|False|1|1
63699|3-(2,3-dichlorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1Cl|20|305.164|4.0009200000000025|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6808472491641419|0.4067505892821207|1.9540300811057223|-1.33409392101793|1|0|False|1|1
63700|3-(2-methylphenyl)-2-(2-pyridin-4-ylethenyl)quinazolin-4-one|Cc1ccccc1-n1c(C=Cc2ccncc2)nc2ccccc2c1=O|26|339.39800000000014|4.259520000000004|47.78|4|0|0.0454545454545454|3|4|4|26|0|0.5602122947012083|0.5458641193232543|2.1775481129454413|-1.0279080983161768|1|0|False|1|1
63701|2-benzyl-3-[2-(diethylamino)ethyl]quinazolin-4-one;dihydrochloride|CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc2c1=O|25|335.4510000000001|3.329100000000002|38.13|4|0|0.3333333333333333|7|3|3|25|0|0.6646132103403943|0.6273598841403797|2.007743543868949|-1.3429955203979438|1|0|False|1|1
63702|2-benzyl-3-[2-(diethylamino)ethyl]quinazolin-4-one|CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc2c1=O|25|335.4510000000001|3.329100000000002|38.13|4|0|0.3333333333333333|7|3|3|25|0|0.6646132103403943|0.6273598841403797|2.007743543868949|-1.3429955203979438|1|0|False|1|1
63703|3-(5-chloro-2-methylphenyl)-2-methylquinazolin-4-one|Cc1ccc(Cl)cc1-n1c(C)nc2ccccc2c1=O|20|284.7460000000001|3.655940000000003|34.89|3|0|0.125|1|3|3|20|0|0.6834566741085927|0.3977081200833272|1.861129806380449|-1.4960612045052302|1|0|False|1|1
63704|3-(2-aminophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1N|19|251.289|2.27632|60.91|4|1|0.0666666666666666|1|3|3|19|0|0.6748125989216825|0.6013948562485611|1.9055463794219527|-0.9177441879609892|1|0|False|1|1
63705|3-(2-chloro-6-methylphenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1cccc(Cl)c1-n1c(C)nc2ccccc2c1=O|20|284.7460000000001|3.655940000000003|34.89|3|0|0.125|1|3|3|20|0|0.6834566741085927|0.3977081200833272|1.9613858503364945|-1.3094198396023298|1|0|False|1|1
63706|3-(2-chloro-6-methylphenyl)-2-methylquinazolin-4-one|Cc1cccc(Cl)c1-n1c(C)nc2ccccc2c1=O|20|284.7460000000001|3.655940000000003|34.89|3|0|0.125|1|3|3|20|0|0.6834566741085927|0.3977081200833272|1.9613858503364945|-1.3094198396023298|1|0|False|1|1
63707|2-methyl-3-(4-nitrophenyl)quinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1|21|281.271|2.6023200000000006|78.03|5|0|0.0666666666666666|2|3|3|21|0|0.5339973086897556|0.5946648197848006|1.856856658241817|-1.6303258117175523|1|0|False|1|1
63708|2-methyl-3-(4-nitrophenyl)quinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1|21|281.271|2.6023200000000006|78.03|5|0|0.0666666666666666|2|3|3|21|0|0.5339973086897556|0.5946648197848006|1.856856658241817|-1.6303258117175523|1|0|False|1|1
63709|3-(4-chloro-2-methylphenyl)-2-methylquinazolin-4-one|Cc1cc(Cl)ccc1-n1c(C)nc2ccccc2c1=O|20|284.74600000000004|3.655940000000003|34.89|3|0|0.125|1|3|3|20|0|0.6834566741085927|0.3977081200833272|1.8608182679189085|-1.5711724049272302|1|0|False|1|1
63710|2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1|22|304.271|3.712920000000002|34.89|3|0|0.125|1|3|3|22|0|0.6866505271527078|0.4064250346333665|1.9206956144377028|-1.7018786283848009|1|0|False|1|1
63711|2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1|22|304.271|3.712920000000002|34.89|3|0|0.125|1|3|3|22|0|0.6866505271527078|0.4064250346333665|1.9206956144377028|-1.7018786283848009|1|0|False|1|1
63712|2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)quinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1nnc(C(C)C)s1|20|286.36|2.6690200000000006|60.67|6|0|0.2857142857142857|2|3|3|20|0|0.7263761640773342|0.5472677548300372|2.3432232129738555|-1.596185176806015|1|0|False|1|1
63713|3-(5-chloro-2-methoxyphenyl)-2-methylquinazolin-4-one;hydrochloride|COc1ccc(Cl)cc1-n1c(C)nc2ccccc2c1=O|21|300.74500000000006|3.3561200000000024|44.120000000000005|4|0|0.125|2|3|3|21|0|0.7287476716529113|0.5351820987257974|1.873227975060592|-1.3148782550782998|1|0|False|1|1
63714|3-(5-chloro-2-methoxyphenyl)-2-methylquinazolin-4-one|COc1ccc(Cl)cc1-n1c(C)nc2ccccc2c1=O|21|300.74500000000006|3.3561200000000024|44.120000000000005|4|0|0.125|2|3|3|21|0|0.7287476716529113|0.5351820987257974|1.873227975060592|-1.3148782550782998|1|0|False|1|1
63715|3-(5-chloro-2-methylphenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1ccc(Cl)cc1-n1c(C)nc2ccccc2c1=O|20|284.7460000000001|3.655940000000003|34.89|3|0|0.125|1|3|3|20|0|0.6834566741085927|0.3977081200833272|1.861129806380449|-1.4960612045052302|1|0|False|1|1
63716|3-(5-chloro-2-methyl-4-nitrophenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1cc([N+](=O)[O-])c(Cl)cc1-n1c(C)nc2ccccc2c1=O|23|329.7430000000001|3.564140000000002|78.03|5|0|0.125|2|3|3|23|0|0.5316370060876787|0.6298090738643763|2.193996915830976|-1.654485712674722|1|0|False|1|1
63717|3-(5-chloro-2-methyl-4-nitrophenyl)-2-methylquinazolin-4-one|Cc1cc([N+](=O)[O-])c(Cl)cc1-n1c(C)nc2ccccc2c1=O|23|329.7430000000001|3.564140000000002|78.03|5|0|0.125|2|3|3|23|0|0.5316370060876787|0.6298090738643763|2.193996915830976|-1.654485712674722|1|0|False|1|1
63718|2-methyl-3-(3-nitrophenyl)quinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1|21|281.271|2.6023200000000006|78.03|5|0|0.0666666666666666|2|3|3|21|0|0.5339973086897556|0.5946648197848006|1.91540476775942|-1.8099815421401244|1|0|False|1|1
63719|2-methyl-3-(3-nitrophenyl)quinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1cccc([N+](=O)[O-])c1|21|281.271|2.6023200000000006|78.03|5|0|0.0666666666666666|2|3|3|21|0|0.5339973086897556|0.5946648197848006|1.91540476775942|-1.8099815421401244|1|0|False|1|1
63720|3-benzyl-2-methylquinazolin-4-one;hydrochloride|Cc1nc2ccccc2c(=O)n1Cc1ccccc1|19|250.301|2.7532200000000016|34.89|3|0|0.125|2|3|3|19|0|0.7006352090469545|0.409213507069082|1.5927090833846584|-1.3198123915863471|1|0|False|1|1
63721|3-benzyl-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1Cc1ccccc1|19|250.301|2.7532200000000016|34.89|3|0|0.125|2|3|3|19|0|0.7006352090469545|0.409213507069082|1.5927090833846584|-1.3198123915863471|1|0|False|1|1
63722|1-[2-(dimethylamino)ethyl]-3-pyridin-3-yl-2H-quinazolin-4-one;hydrochloride|CN(C)CCN1CN(c2cccnc2)C(=O)c2ccccc21|22|296.3740000000001|2.067499999999999|39.68|4|0|0.2941176470588235|4|3|2|22|0|0.8657174317726589|0.5302191009470716|2.449758522021922|-1.1636888583943092|1|0|False|1|1
63723|1-[2-(dimethylamino)ethyl]-3-pyridin-3-yl-2H-quinazolin-4-one|CN(C)CCN1CN(c2cccnc2)C(=O)c2ccccc21|22|296.3740000000001|2.067499999999999|39.68|4|0|0.2941176470588235|4|3|2|22|0|0.8657174317726589|0.5302191009470716|2.449758522021922|-1.1636888583943092|1|0|False|1|1
63724|1-[2-(diethylamino)ethyl]-2-phenyl-2,3-dihydroquinazolin-4-one;hydrochloride|CCN(CC)CCN1c2ccccc2C(=O)NC1c1ccccc1|24|323.44000000000005|3.277000000000002|35.58|3|1|0.35|6|3|2|24|2|0.8860151526184842|0.5698737962003365|2.6942428983207485|-0.8947387966099417|1|0|False|1|1
63725|1-[2-(diethylamino)ethyl]-2-phenyl-2,3-dihydroquinazolin-4-one|CCN(CC)CCN1c2ccccc2C(=O)NC1c1ccccc1|24|323.44000000000005|3.277000000000002|35.58|3|1|0.35|6|3|2|24|2|0.8860151526184842|0.5698737962003365|2.6942428983207485|-0.8947387966099417|1|0|False|1|1
63728|6-iodo-2-methyl-3-phenylquinazolin-4-one|Cc1nc2ccc(I)cc2c(=O)n1-c1ccccc1|19|362.17|3.298720000000001|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.623008181294511|0.429415659647118|1.9583617640373383|-1.78057955009919|1|0|False|1|1
63729|6-bromo-2-methyl-3-phenylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1|19|315.17|3.456620000000002|34.89|3|0|0.0666666666666666|1|3|3|19|0|0.6891882110397607|0.4102390836444215|1.818895097370671|-1.4451966305015578|1|0|False|1|1
63730|3-[2-(diethylamino)ethyl]quinazolin-4-one;dihydrobromide|CCN(CC)CCn1cnc2ccccc2c1=O|18|245.326|1.7383000000000002|38.13|4|0|0.4285714285714285|5|2|2|18|0|0.8050081634067966|0.5062054129604519|1.9625294531412365|-1.6282507746664778|1|0|False|1|1
63731|3-[2-(diethylamino)ethyl]quinazolin-4-one|CCN(CC)CCn1cnc2ccccc2c1=O|18|245.326|1.7383000000000002|38.13|4|0|0.4285714285714285|5|2|2|18|0|0.8050081634067966|0.5062054129604519|1.9625294531412365|-1.6282507746664778|1|0|False|1|1
63732|3-(2-chloro-4-methylphenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1ccc(-n2c(C)nc3ccccc3c2=O)c(Cl)c1|20|284.74600000000004|3.655940000000002|34.89|3|0|0.125|1|3|3|20|0|0.6834566741085927|0.3977081200833272|1.8846633228639649|-1.51523070349558|1|0|False|1|1
63733|3-(2-hydroxyethyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1CCO|15|204.229|0.69722|55.120000000000005|4|1|0.2727272727272727|2|2|2|15|0|0.7829123404566108|0.5321345552504434|1.857696855067653|-1.2840001654919733|1|0|False|1|1
63734|7-chloro-2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazolin-4-one|CCN(CC)CCSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1|26|387.93600000000015|4.473000000000003|38.13|5|0|0.3|7|3|3|26|0|0.4424353834054624|0.6829954978342847|2.1459005913347635|-1.975341513012216|1|0|False|1|1
63735|7-chloro-2-[1-(dimethylamino)propan-2-ylsulfanyl]-3-phenylquinazolin-4-one|CC(CN(C)C)Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1|25|373.9090000000001|4.081300000000002|38.13|5|0|0.2631578947368421|5|3|3|25|2|0.4985885238063597|0.6707846298957814|2.675833427975121|-1.7598211211834842|1|0|False|1|1
63736|7-chloro-2-[2-(dimethylamino)ethylsulfanyl]-3-phenylquinazolin-4-one|CN(C)CCSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1|24|359.88200000000006|3.6928000000000014|38.13|5|0|0.2222222222222222|5|3|3|24|0|0.5140742763552874|0.6619877308919171|2.0686800890578905|-1.97011010452215|1|0|False|1|1
63737|1-butylquinazolin-4-one|CCCCn1cnc(=O)c2ccccc21|15|202.257|2.1966|34.89|3|0|0.3333333333333333|3|2|2|15|0|0.7643408850324213|0.380022661289896|1.945728109859374|-1.1691282810315065|1|0|False|1|1
63738|1-[2-(diethylamino)acetyl]-2-methyl-3-phenyl-2H-quinazolin-4-one;hydrate;hydrochloride|CCN(CC)CC(=O)N1c2ccccc2C(=O)N(c2ccccc2)C1C|26|351.45000000000005|3.3678000000000026|43.86000000000001|3|0|0.3333333333333333|5|3|2|26|2|0.8295224822538664|0.5141794473713401|2.835536564597982|-0.9838624094982614|1|0|False|1|1
63739|1-[2-(diethylamino)acetyl]-2-methyl-3-phenyl-2H-quinazolin-4-one|CCN(CC)CC(=O)N1c2ccccc2C(=O)N(c2ccccc2)C1C|26|351.45000000000005|3.3678000000000026|43.86000000000001|3|0|0.3333333333333333|5|3|2|26|2|0.8295224822538664|0.5141794473713401|2.835536564597982|-0.9838624094982614|1|0|False|1|1
63741|1-[2-(diethylamino)ethyl]-2-methyl-3-phenyl-2H-quinazolin-4-one;oxalic acid|CCN(CC)CCN1c2ccccc2C(=O)N(c2ccccc2)C1C|25|337.46700000000004|3.8412000000000033|26.79|3|0|0.3809523809523809|6|3|2|25|2|0.8011423477478311|0.4536965813048498|2.78380891164638|-0.992736642696912|1|0|False|1|1
63742|1-[2-(diethylamino)ethyl]-2-methyl-3-phenyl-2H-quinazolin-4-one|CCN(CC)CCN1c2ccccc2C(=O)N(c2ccccc2)C1C|25|337.46700000000004|3.8412000000000033|26.79|3|0|0.3809523809523809|6|3|2|25|2|0.8011423477478311|0.4536965813048498|2.78380891164638|-0.992736642696912|1|0|False|1|1
63743|2-[2-(diethylamino)ethylsulfanyl]-3-phenylquinazolin-4-one|CCN(CC)CCSc1nc2ccccc2c(=O)n1-c1ccccc1|25|353.4910000000001|3.819600000000003|38.13|5|0|0.3|7|3|3|25|0|0.4780185765089225|0.6629188289358948|2.026982005407412|-1.7960794000355045|1|0|False|1|1
63745|3-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one|O=c1c2ccccc2nc(CN2CCN(c3ccccc3)CC2)n1-c1ccccc1|30|396.4940000000001|3.707900000000003|41.370000000000005|5|0|0.2|4|5|4|30|0|0.527404195459553|0.6024045338836019|1.9475428313553032|-1.3738065879713937|1|0|False|1|1
63747|3-(4-methoxyphenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one;hydrochloride|COc1ccc(N2CN(C(=O)CN3CCOCC3)c3ccccc3C2=O)cc1|28|381.4320000000001|1.9782999999999995|62.32|5|0|0.3333333333333333|4|4|2|28|0|0.8104999969164884|0.6618561798352257|2.311756262611381|-1.3322252496171358|1|0|False|1|1
63748|3-(4-methoxyphenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one|COc1ccc(N2CN(C(=O)CN3CCOCC3)c3ccccc3C2=O)cc1|28|381.4320000000001|1.9782999999999995|62.32|5|0|0.3333333333333333|4|4|2|28|0|0.8104999969164884|0.6618561798352257|2.311756262611381|-1.3322252496171358|1|0|False|1|1
63749|3-(2-methylphenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one;hydrochloride|Cc1ccccc1N1CN(C(=O)CN2CCOCC2)c2ccccc2C1=O|27|365.4330000000001|2.2781200000000004|53.09|4|0|0.3333333333333333|3|4|2|27|0|0.837441715776287|0.5813308694445193|2.351694009175299|-1.2766584849657705|1|0|False|1|1
63750|3-(2-methylphenyl)-1-(2-morpholin-4-ylacetyl)-2H-quinazolin-4-one|Cc1ccccc1N1CN(C(=O)CN2CCOCC2)c2ccccc2C1=O|27|365.4330000000001|2.2781200000000004|53.09|4|0|0.3333333333333333|3|4|2|27|0|0.837441715776287|0.5813308694445193|2.351694009175299|-1.2766584849657705|1|0|False|1|1
63751|1-[2-(diethylamino)acetyl]-3-(4-methylphenyl)-2H-quinazolin-4-one;hydrochloride|CCN(CC)CC(=O)N1CN(c2ccc(C)cc2)C(=O)c2ccccc21|26|351.4500000000001|3.287720000000002|43.86000000000001|3|0|0.3333333333333333|5|3|2|26|0|0.8302232835710491|0.5139508881055375|2.362690606428888|-1.2451173133335691|1|0|False|1|1
63752|1-[2-(diethylamino)acetyl]-3-(4-methylphenyl)-2H-quinazolin-4-one|CCN(CC)CC(=O)N1CN(c2ccc(C)cc2)C(=O)c2ccccc21|26|351.4500000000001|3.287720000000002|43.86000000000001|3|0|0.3333333333333333|5|3|2|26|0|0.8302232835710491|0.5139508881055375|2.362690606428888|-1.2451173133335691|1|0|False|1|1
63753|3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CC#CCN1CCCC1|20|267.33199999999994|1.4956999999999998|38.13|4|0|0.375|2|3|2|20|0|0.773888007073973|0.4422737528857483|2.3627775946091685|-1.211019951796745|1|0|False|1|1
63754|3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one|O=c1c2ccccc2ncn1CC#CCN1CCCC1|20|267.33199999999994|1.4956999999999998|38.13|4|0|0.375|2|3|2|20|0|0.773888007073973|0.4422737528857483|2.3627775946091685|-1.211019951796745|1|0|False|1|1
63755|2-methyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one;oxalic acid|Cc1nc2ccccc2c(=O)n1CC#CCN1CCCC1|21|281.359|1.80412|38.13|4|0|0.4117647058823529|2|3|2|21|0|0.7879434459725433|0.451603889529921|2.348136432538096|-1.282340381331938|1|0|False|1|1
63756|2-methyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one|Cc1nc2ccccc2c(=O)n1CC#CCN1CCCC1|21|281.359|1.80412|38.13|4|0|0.4117647058823529|2|3|2|21|0|0.7879434459725433|0.451603889529921|2.348136432538096|-1.282340381331938|1|0|False|1|1
63757|2-ethyl-3-(4-hydroxy-3,5-dimethylphenyl)quinazolin-4-one|CCc1nc2ccccc2c(=O)n1-c1cc(C)c(O)c(C)c1|22|294.354|3.2705400000000022|55.120000000000005|4|1|0.2222222222222222|2|3|3|22|0|0.7889061634229426|0.6694847766651024|2.1009952361274884|-1.0085707187263455|1|0|False|1|1
63758|6-chloro-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylquinazolin-4-one|Cc1cc(-n2c(C)nc3ccc(Cl)cc3c2=O)cc(C)c1O|22|314.7720000000001|3.6699600000000014|55.120000000000005|4|1|0.1764705882352941|1|3|3|22|0|0.745321529905172|0.6380300274758731|2.171667972571372|-1.190396244959164|1|0|False|1|1
63759|6-bromo-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylquinazolin-4-one|Cc1cc(-n2c(C)nc3ccc(Br)cc3c2=O)cc(C)c1O|22|359.2230000000002|3.7790600000000025|55.120000000000005|4|1|0.1764705882352941|1|3|3|22|0|0.7195410345164672|0.6662684747972877|2.228005664879065|-1.0210637368559363|1|0|False|1|1
63760|3-(3,5-dichloro-4-hydroxyphenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1cc(Cl)c(O)c(Cl)c1|21|321.163|3.706520000000002|55.120000000000005|4|1|0.0666666666666666|1|3|3|21|0|0.7432814477753984|0.6420388846665546|2.092833275604584|-1.094869807882986|1|0|False|1|1
63761|2-ethylsulfanyl-3-phenylquinazolin-4-one|CCSc1nc2ccccc2c(=O)n1-c1ccccc1|20|282.368|3.497700000000002|34.89|4|0|0.125|3|3|3|20|0|0.5445530741070876|0.534157966209272|1.767511816611595|-1.80874062554988|1|0|False|1|1
63762|2-[(4-methylpiperazin-1-yl)methyl]-3-phenylquinazolin-4-one|CN1CCN(Cc2nc3ccccc3c(=O)n2-c2ccccc2)CC1|25|334.4230000000001|2.1331|41.37|5|0|0.3|3|4|3|25|0|0.735804120035358|0.6032188403754639|1.9356396450280648|-1.4759832133299045|1|0|False|1|1
63763|2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-quinazolin-4-one|O=C1NC(c2ccc([N+](=O)[O-])s2)Nc2ccccc21|19|275.28900000000004|2.5104000000000006|84.27|5|2|0.0833333333333333|2|3|2|19|2|0.651165475337467|0.6464106927252895|3.103400732392595|-1.3630144600989684|1|0|False|1|1
63764|6,8-dibromo-3-(2,4-dimethylphenyl)-2-methylquinazolin-4-one|Cc1ccc(-n2c(C)nc3c(Br)cc(Br)cc3c2=O)c(C)c1|22|422.1200000000001|4.835960000000004|34.89|3|0|0.1764705882352941|1|3|3|22|0|0.563159014958262|0.4495805756178516|2.3175210494944487|-1.2592501413421182|1|0|False|1|1
63765|3-[4-(diethylamino)but-2-ynyl]-7-ethoxyquinazolin-4-one;oxalic acid|CCOc1ccc2c(=O)n(CC#CCN(CC)CC)cnc2c1|23|313.40099999999995|2.1404|47.36|5|0|0.4444444444444444|6|2|2|23|0|0.7667287531660445|0.6060350226282346|2.5773804830330054|-1.3471316418659391|1|0|False|1|1
63766|3-[4-(diethylamino)but-2-ynyl]-7-ethoxyquinazolin-4-one|CCOc1ccc2c(=O)n(CC#CCN(CC)CC)cnc2c1|23|313.40099999999995|2.1404|47.36|5|0|0.4444444444444444|6|2|2|23|0|0.7667287531660445|0.6060350226282346|2.5773804830330054|-1.3471316418659391|1|0|False|1|1
63767|7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one;oxalic acid|CCCCOc1ccc2c(=O)n(CC#CCN(CC)CC)cnc2c1|25|341.45500000000004|2.920600000000001|47.36|5|0|0.5|8|2|2|25|0|0.5470654882303663|0.6067216346424983|2.58278948103038|-1.157460392142624|1|0|False|1|1
63768|7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one|CCCCOc1ccc2c(=O)n(CC#CCN(CC)CC)cnc2c1|25|341.45500000000004|2.920600000000001|47.36|5|0|0.5|8|2|2|25|0|0.5470654882303663|0.6067216346424983|2.58278948103038|-1.157460392142624|1|0|False|1|1
63769|6-bromo-2-methyl-3-pyrimidin-2-ylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1-c1ncccn1|19|317.146|2.246619999999999|60.67|5|0|0.0769230769230769|1|3|3|19|0|0.6905278238929164|0.55990584358737|2.237636123011697|-1.4606764735613476|1|0|False|1|1
63770|2-methyl-3-(3-piperidin-1-ylpropyl)quinazolin-4-one|Cc1nc2ccccc2c(=O)n1CCCN1CCCCC1|21|285.391|2.5809200000000008|38.13|4|0|0.5294117647058824|4|3|2|21|0|0.8663373924156716|0.5220725123522183|1.911433279952977|-1.527006736642938|1|0|False|1|1
63771|3-(3-methylphenyl)-2-pyridin-4-ylquinazolin-4-one|Cc1cccc(-n2c(-c3ccncc3)nc3ccccc3c2=O)c1|24|313.3600000000001|3.756120000000002|47.78|4|0|0.05|2|4|4|24|0|0.5659819266990711|0.491693290245319|1.9435923644295787|-1.3591003391787753|1|0|False|1|1
63772|3-(4-bromo-2-methylphenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1cc(Br)ccc1-n1c(C)nc2ccccc2c1=O|20|329.1970000000001|3.7650400000000026|34.89|3|0|0.125|1|3|3|20|0|0.6812042372866044|0.4166916904335872|1.9180721140727552|-1.40135402470568|1|0|False|1|1
63773|3-(4-bromo-2-methylphenyl)-2-methylquinazolin-4-one|Cc1cc(Br)ccc1-n1c(C)nc2ccccc2c1=O|20|329.1970000000001|3.7650400000000026|34.89|3|0|0.125|1|3|3|20|0|0.6812042372866044|0.4166916904335872|1.9180721140727552|-1.40135402470568|1|0|False|1|1
63774|6-bromo-2-methyl-3-[[5-(3-methylanilino)-1,3,4-oxadiazol-2-yl]methyl]quinazolin-4-one|Cc1cccc(Nc2nnc(Cn3c(C)nc4ccc(Br)cc4c3=O)o2)c1|27|426.2740000000001|3.9507400000000015|85.84|7|1|0.1578947368421052|4|4|4|27|0|0.5320469432205235|0.6772440222159677|2.432711576223636|-2.061151530464874|1|0|False|1|1
63775|6,8-dichloro-2-methyl-3-[[5-(3-methylanilino)-1,3,4-oxadiazol-2-yl]methyl]quinazolin-4-one|Cc1cccc(Nc2nnc(Cn3c(C)nc4c(Cl)cc(Cl)cc4c3=O)o2)c1|28|416.26800000000014|4.495040000000003|85.84|7|1|0.1578947368421052|4|4|4|28|0|0.5275631253615848|0.6741393567536311|2.565468304156335|-2.1527372539255927|1|1|False|1|1
63776|6,8-dichloro-2-methyl-3-[[5-(4-methylanilino)-1,3,4-oxadiazol-2-yl]methyl]quinazolin-4-one|Cc1ccc(Nc2nnc(Cn3c(C)nc4c(Cl)cc(Cl)cc4c3=O)o2)cc1|28|416.26800000000014|4.495040000000003|85.84|7|1|0.1578947368421052|4|4|4|28|0|0.5275631253615848|0.6741393567536311|2.5212307189567227|-2.0215470855710924|1|1|False|1|1
63777|6-fluoro-2-methyl-3-(3-methylphenyl)quinazolin-4-one|Cc1cccc(-n2c(C)nc3ccc(F)cc3c2=O)c1|20|268.291|3.141640000000001|34.89|3|0|0.125|1|3|3|20|0|0.6792563516555836|0.3898242720068482|1.8977133228639644|-1.9986695534344805|1|0|False|1|1
63778|6-fluoro-3-(3-methoxyphenyl)-2-methylquinazolin-4-one|COc1cccc(-n2c(C)nc3ccc(F)cc3c2=O)c1|21|284.29|2.841820000000001|44.120000000000005|4|0|0.125|2|3|3|21|0|0.726537767843519|0.5241835512877787|1.9023612214751944|-1.8283038410352672|1|0|False|1|1
63779|3-(4-ethoxyphenyl)-6-fluoro-2-methylquinazolin-4-one|CCOc1ccc(-n2c(C)nc3ccc(F)cc3c2=O)cc1|22|298.317|3.231920000000001|44.120000000000005|4|0|0.1764705882352941|3|3|3|22|0|0.7453995264725221|0.5764211722345087|1.884676210784772|-1.7984951159484823|1|0|False|1|1
63780|6-fluoro-3-(4-fluorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1ccc(F)cc1|20|272.254|2.9723200000000016|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6822919323319457|0.3910349454018346|1.8581553558309984|-1.7002823655642805|1|0|False|1|1
63781|3-(3-chlorophenyl)-6-fluoro-2-methylquinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1cccc(Cl)c1|20|288.70899999999995|3.486620000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.686909904089823|0.3991324480699678|1.9131690920947355|-2.1435557210349305|1|0|False|1|1
63782|3-(4-bromophenyl)-6-fluoro-2-methylquinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1ccc(Br)cc1|20|333.16|3.595720000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6820584481456138|0.4180832147792307|1.918091894292536|-1.80891806752228|1|0|False|1|1
63783|6-fluoro-2-methyl-3-(4-nitrophenyl)quinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1ccc([N+](=O)[O-])cc1|22|299.261|2.7414200000000006|78.03|5|0|0.0666666666666666|2|3|3|22|0|0.5381681758778908|0.6071483714454673|2.0052184391539694|-1.978495976754573|1|0|False|1|1
63784|2-ethyl-6-fluoro-3-(4-methoxyphenyl)quinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1ccc(OC)cc1|22|298.317|3.095800000000001|44.120000000000005|4|0|0.1764705882352941|3|3|3|22|0|0.7460744461833106|0.5759088669731001|1.9037660370875005|-1.636553910477482|1|0|False|1|1
63785|2-ethyl-6-fluoro-3-(2-fluorophenyl)quinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1F|21|286.281|3.226300000000002|34.89|3|0|0.125|2|3|3|21|0|0.7246714166831635|0.4270610220321246|1.9851072449432507|-1.8675609423168864|1|0|False|1|1
63786|2-ethyl-6-fluoro-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1cccc(C(F)(F)F)c1|24|336.28799999999995|4.1060000000000025|34.89|3|0|0.1764705882352941|2|3|3|24|0|0.6603816357018975|0.4514363195088636|2.124242594199808|-1.9895339030574843|1|0|False|1|1
63787|3-(2-chlorophenyl)-2-ethyl-6-fluoroquinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl|21|302.736|3.7406000000000015|34.89|3|0|0.125|2|3|3|21|0|0.7225645540114719|0.4355050578833242|1.982366175842861|-1.904254105462648|1|0|False|1|1
63788|7-fluoro-2-methyl-3-(4-methylphenyl)quinazolin-4-one|Cc1ccc(-n2c(C)nc3cc(F)ccc3c2=O)cc1|20|268.291|3.141640000000001|34.89|3|0|0.125|1|3|3|20|0|0.6792563516555836|0.3898242720068482|1.8465468393474824|-1.717131889648681|1|0|False|1|1
63789|7-fluoro-3-(4-fluorophenyl)-2-methylquinazolin-4-one|Cc1nc2cc(F)ccc2c(=O)n1-c1ccc(F)cc1|20|272.254|2.9723200000000016|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6822919323319457|0.3910349454018346|1.870374586600228|-1.6253828284785805|1|0|False|1|1
63790|3-(4-chlorophenyl)-7-fluoro-2-methylquinazolin-4-one|Cc1nc2cc(F)ccc2c(=O)n1-c1ccc(Cl)cc1|20|288.70899999999995|3.486620000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.686909904089823|0.3991324480699678|1.863990520666162|-1.8696632942261304|1|0|False|1|1
63791|3-(2,5-dichlorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1Cl|20|305.164|4.000920000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6808472491641419|0.4067505892821207|1.898207828358469|-1.5025807534763802|1|0|False|1|1
63792|2-(fluoromethyl)-3-(2-methylphenyl)-6-nitroquinazolin-4-one|Cc1ccccc1-n1c(CF)nc2ccc([N+](=O)[O-])cc2c1=O|23|313.28800000000007|3.071820000000001|78.03|5|0|0.125|3|3|3|23|0|0.5496895150169919|0.6673604472925947|2.260270542204603|-1.6556179495556351|1|0|False|1|1
63793|2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-3-(2-methylphenyl)quinazolin-4-one;hydrobromide|Cc1ccccc1-n1c(CSC2=NCCN2)nc2ccccc2c1=O|25|350.4470000000001|2.886520000000001|59.28|6|1|0.2105263157894736|3|4|3|25|0|0.7890311373926936|0.750917485828354|2.4377694658921314|-1.3821506566802646|1|0|False|1|1
63794|2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(CSC2=NCCN2)nc2ccccc2c1=O|25|350.4470000000001|2.886520000000001|59.28|6|1|0.2105263157894736|3|4|3|25|0|0.7890311373926936|0.750917485828354|2.4377694658921314|-1.3821506566802646|1|0|False|1|1
63795|3-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)quinazolin-4-one;hydrobromide|O=c1c2ccccc2nc(CSC2=NCCN2)n1-c1ccc(Cl)cc1|25|370.865|3.2315000000000014|59.28|6|1|0.1666666666666666|3|4|3|25|0|0.768562260214359|0.7662416726321457|2.4182274216350184|-1.5631027344493122|1|0|False|1|1
63796|3-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)quinazolin-4-one|O=c1c2ccccc2nc(CSC2=NCCN2)n1-c1ccc(Cl)cc1|25|370.865|3.2315000000000014|59.28|6|1|0.1666666666666666|3|4|3|25|0|0.768562260214359|0.7662416726321457|2.4182274216350184|-1.5631027344493122|1|0|False|1|1
63799|6-bromo-3-[3-(cyclohexylamino)propyl]-2-methylquinazolin-4-one;hydrochloride|Cc1nc2ccc(Br)cc2c(=O)n1CCCNC1CCCCC1|23|378.31400000000025|3.7798200000000017|46.92|4|1|0.5555555555555556|5|3|2|23|0|0.8059394990262615|0.7424222352739682|2.1930034093374697|-1.2705557771537566|1|0|False|1|1
63800|6-bromo-3-[3-(cyclohexylamino)propyl]-2-methylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1CCCNC1CCCCC1|23|378.31400000000025|3.7798200000000017|46.92|4|1|0.5555555555555556|5|3|2|23|0|0.8059394990262615|0.7424222352739682|2.1930034093374697|-1.2705557771537566|1|0|False|1|1
63801|1-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-phenyl-2,3-dihydroquinazolin-4-one;methanesulfonic acid|O=C1NC(c2ccccc2)N(CCN2CCC(O)(c3ccccc3)CC2)c2ccccc21|32|427.5480000000001|3.9188000000000014|55.81|4|2|0.2962962962962963|5|5|3|32|2|0.6481433506906298|0.8914304570248128|2.903786089911039|-0.4236565003213812|1|0|False|1|1
63802|1-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-phenyl-2,3-dihydroquinazolin-4-one|O=C1NC(c2ccccc2)N(CCN2CCC(O)(c3ccccc3)CC2)c2ccccc21|32|427.5480000000001|3.9188000000000014|55.81|4|2|0.2962962962962963|5|5|3|32|2|0.6481433506906298|0.8914304570248128|2.903786089911039|-0.4236565003213812|1|0|False|1|1
63803|3-(1H-benzimidazol-2-ylmethyl)-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1Cc1nc2ccccc2[nH]1|27|352.39700000000005|3.988100000000002|63.57|4|1|0.0454545454545454|3|5|5|27|0|0.5339510276213176|0.5757531265701281|2.038615961838021|-1.2259769854114817|1|0|False|1|1
63804|3-[2-(1H-benzimidazol-2-yl)ethyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1CCc1nc2ccccc2[nH]1|28|366.424|4.182500000000003|63.57|4|1|0.0869565217391304|4|5|5|28|0|0.5188512177060468|0.6148437772835085|2.06756546866637|-1.2785256961034648|1|0|False|1|1
63805|3-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1CCc1nc2ccc(Cl)cc2[nH]1|29|400.8690000000001|4.835900000000002|63.57|4|1|0.0869565217391304|4|5|5|29|0|0.4693447443325024|0.6315670076187914|2.1630484509329904|-1.5261471143969243|1|1|False|1|1
63806|3-[1-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpropyl]-2-phenylquinazolin-4-one|Cc1cc2nc(C(C(C)C)n3c(-c4ccccc4)nc4ccccc4c3=O)[nH]c2cc1C|32|422.5320000000002|5.802040000000005|63.57|4|1|0.2222222222222222|4|5|5|32|2|0.3979263381773413|0.6389899850513799|2.9340386087506296|-1.0452944360725531|0|1|False|1|1
63807|3-[1-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-methylbutyl]-2-phenylquinazolin-4-one|Cc1cc2nc(C(CC(C)C)n3c(-c4ccccc4)nc4ccccc4c3=O)[nH]c2cc1C|33|436.5590000000002|6.1921400000000055|63.57|4|1|0.25|5|5|5|33|2|0.3571095775392076|0.658028094997624|2.942850499296201|-1.012184993659094|0|1|False|1|1
63808|3-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1C(Cc1ccccc1)c1nc2ccccc2[nH]1|34|442.5220000000001|5.771900000000004|63.57|4|1|0.0689655172413793|5|6|6|34|2|0.3685260450845861|0.5290573866870699|2.72555590743986|-0.8616366234373413|0|1|False|1|1
63809|3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylquinazolin-4-one|Cc1nnc(-n2c(-c3ccccc3)nc3ccccc3c2=O)s1|23|320.3770000000001|3.212620000000002|60.67|6|0|0.0588235294117647|2|4|4|23|0|0.5688358818741036|0.505011319285645|2.09722174771551|-1.3730839822747651|1|0|False|1|1
63810|2-(2-phenylethenyl)-3-(1,3,4-thiadiazol-2-yl)quinazolin-4-one|O=c1c2ccccc2nc(C=Cc2ccccc2)n1-c1nncs1|24|332.38800000000003|3.4076000000000013|60.67|6|0|0.0|3|4|4|24|0|0.5767151238550006|0.5527118437661758|2.426779282863258|-1.2486401818026416|1|0|False|1|1
63811|6,8-dibromo-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylquinazolin-4-one|Cc1nnc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)s1|25|478.16900000000015|4.737620000000002|60.67|6|0|0.0588235294117647|2|4|4|25|0|0.4180629562347122|0.5616989750399347|2.516037368354324|-1.360946085659264|1|1|False|1|1
63812|6,8-dibromo-3-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenylquinazolin-4-one|O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1CCc1ccc(O)c(O)c1|29|516.1890000000003|5.242400000000005|75.35000000000001|5|2|0.0909090909090909|4|4|4|29|0|0.3641879270956161|0.8437166046953927|2.3877258971309807|-0.5703083340589585|0|1|True|1|1
63813|3-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CN1CCN(c2ccccc2)CC1|24|320.3960000000001|2.1762|41.370000000000005|5|0|0.2631578947368421|3|4|3|24|0|0.7416232682535352|0.5951314629606537|1.9491688819965187|-1.5256278194345754|1|0|False|1|1
63814|3-[(4-phenylpiperazin-1-yl)methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CN1CCN(c2ccccc2)CC1|24|320.3960000000001|2.1762|41.370000000000005|5|0|0.2631578947368421|3|4|3|24|0|0.7416232682535352|0.5951314629606537|1.9491688819965187|-1.5256278194345754|1|0|False|1|1
63815|3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]quinazolin-4-one;dihydrochloride|Cc1ccc(N2CCN(Cn3cnc4ccccc4c3=O)CC2)cc1|25|334.4230000000002|2.4846200000000005|41.370000000000005|5|0|0.3|3|4|3|25|0|0.7378757142634749|0.6059789317447448|2.004595387915314|-1.6003504431762243|1|0|True|1|1
63816|3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]quinazolin-4-one|Cc1ccc(N2CCN(Cn3cnc4ccccc4c3=O)CC2)cc1|25|334.4230000000002|2.4846200000000005|41.370000000000005|5|0|0.3|3|4|3|25|0|0.7378757142634749|0.6059789317447448|2.004595387915314|-1.6003504431762243|1|0|True|1|1
63817|3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CN1CCN(c2ccc(Cl)cc2)CC1|25|354.8410000000001|2.829600000000001|41.370000000000005|5|0|0.2631578947368421|3|4|3|25|0|0.7249640942604719|0.6197575226858262|2.017976842077589|-1.7123300901779523|1|0|False|1|1
63818|3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CN1CCN(c2ccc(Cl)cc2)CC1|25|354.8410000000001|2.829600000000001|41.370000000000005|5|0|0.2631578947368421|3|4|3|25|0|0.7249640942604719|0.6197575226858262|2.017976842077589|-1.7123300901779523|1|0|False|1|1
63819|3-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CN1CCN(c2cccc([N+](=O)[O-])c2)CC1|27|365.39300000000014|2.0844|84.51|7|0|0.2631578947368421|4|4|3|27|0|0.5198788766466366|0.6060507855329927|2.193402293198968|-1.838856274999512|1|0|False|1|1
63820|3-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CN1CCN(c2cccc([N+](=O)[O-])c2)CC1|27|365.39300000000014|2.0844|84.51|7|0|0.2631578947368421|4|4|3|27|0|0.5198788766466366|0.6060507855329927|2.193402293198968|-1.838856274999512|1|0|False|1|1
63821|3-(morpholin-4-ylmethyl)quinazolin-4-one;hydrochloride|O=c1c2ccccc2ncn1CN1CCOCC1|18|245.28199999999995|0.6861999999999999|47.36|5|0|0.3846153846153846|2|3|2|18|0|0.7805902144167791|0.465258590868716|2.0492055566160072|-1.6719268376734888|1|0|False|1|1
63822|3-(morpholin-4-ylmethyl)quinazolin-4-one|O=c1c2ccccc2ncn1CN1CCOCC1|18|245.28199999999995|0.6861999999999999|47.36|5|0|0.3846153846153846|2|3|2|18|0|0.7805902144167791|0.465258590868716|2.0492055566160072|-1.6719268376734888|1|0|False|1|1
63823|5-chloro-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(CF)nc2cccc(Cl)c2c1=O|21|302.7360000000001|3.817020000000002|34.89|3|0|0.125|2|3|3|21|0|0.721137470710128|0.4356160190209101|2.2424556152170467|-1.4986634687006568|1|0|False|1|1
63824|3-(2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione|Cc1nc2ccccc2c(=O)n1C1CCC(=O)NC1=O|20|271.27599999999995|0.6826199999999998|81.06|5|1|0.2857142857142857|1|3|2|20|2|0.7733888147159363|0.5736967107936698|2.695083152025082|-0.61695650943553|1|0|False|1|1
63825|3-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]quinazolin-4-one|CN(C)CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1|24|359.88200000000006|3.6928000000000014|38.13|5|0|0.2222222222222222|5|3|3|24|0|0.5140742763552874|0.661987730891917|2.012450451048842|-1.959122198296692|1|0|False|1|1
63826|3-[N-[(3,4-dihydroxyphenyl)methyl]anilino]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1N(Cc1ccc(O)c(O)c1)c1ccccc1|28|373.412|3.586020000000003|78.59|6|2|0.0909090909090909|4|4|4|28|0|0.5346947806309619|0.7477148881564797|2.4701742754318925|-0.4710679480669143|1|0|True|1|1
63827|8-bromo-3-[N-[(3,4-dihydroxyphenyl)methyl]anilino]-2-phenylquinazolin-4-one|O=c1c2cccc(Br)c2nc(-c2ccccc2)n1N(Cc1ccc(O)c(O)c1)c1ccccc1|34|514.3790000000002|5.707100000000005|78.59|6|2|0.037037037037037|5|5|5|34|0|0.2941490332657151|0.6642906953844905|2.6587004016851825|-0.4863286058620822|0|1|True|1|1
63828|6,8-dibromo-3-[N-[(2,4-dihydroxyphenyl)methyl]anilino]-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1N(Cc1ccc(O)cc1O)c1ccccc1|30|531.2040000000003|5.111020000000004|78.59|6|2|0.0909090909090909|4|4|4|30|0|0.3830340784557621|0.7860886607849328|2.90107568108984|-0.3804680319119364|0|1|True|1|1
63829|3-[1-(1,3-benzothiazol-2-yl)-3-methylbutyl]-6,8-dibromo-2-phenylquinazolin-4-one|CC(C)CC(c1nc2ccccc2s1)n1c(-c2ccccc2)nc2c(Br)cc(Br)cc2c1=O|33|583.349|7.833700000000006|47.78|5|0|0.1923076923076923|5|5|5|33|2|0.2119992407802388|0.5147642311452864|3.136930859361668|-1.1926580826317914|0|1|False|1|1
63830|3-[2-(1,3-benzothiazol-2-yl)phenyl]-6,8-dibromo-2-phenylquinazolin-4-one|O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2s1|34|589.3120000000002|7.854400000000004|47.78|5|0|0.0|3|6|6|34|0|0.2113613446246831|0.3793826700256017|2.4862468266887507|-1.083771542359965|0|1|False|1|1
63831|3-(2-methylphenyl)-2-(2-oxo-4-phenylbut-3-enyl)quinazolin-4-one|Cc1ccccc1-n1c(CC(=O)C=Cc2ccccc2)nc2ccccc2c1=O|29|380.4470000000001|4.519120000000004|51.96|4|0|0.08|5|4|4|29|0|0.47849212660074|0.6245388402877471|2.2044116248179293|-0.5560249581673516|1|0|False|1|1
63832|3-(2-methylphenyl)-2-phenacylquinazolin-4-one|Cc1ccccc1-n1c(CC(=O)c2ccccc2)nc2ccccc2c1=O|27|354.4090000000001|4.119520000000003|51.96|4|0|0.0869565217391304|4|4|4|27|0|0.5181304282901726|0.5956672686305508|1.957552589056956|-0.9764115225431332|1|0|False|1|1
63833|2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-(2-methylphenyl)quinazolin-4-one|COc1ccc(C(=O)Cc2nc3ccccc3c(=O)n2-c2ccccc2C)cc1|29|384.4350000000001|4.128120000000004|61.19|5|0|0.125|5|4|4|29|0|0.4856022068282585|0.6716299745244085|2.018233225506398|-0.9651779070844688|1|0|False|1|1
63834|3-(2-chlorophenyl)-2-(2-oxo-2-pyridin-2-ylethyl)quinazolin-4-one|O=C(Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccccn1|27|375.81500000000005|3.8595000000000015|64.85|5|0|0.0476190476190476|4|4|4|27|0|0.5079328818146215|0.6560245207589571|2.174614127518496|-1.324289043046882|1|0|False|1|1
63835|3-(2-chlorophenyl)-2-(2-oxo-2-pyridin-4-ylethyl)quinazolin-4-one|O=C(Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccncc1|27|375.81500000000005|3.8595000000000015|64.85|5|0|0.0476190476190476|4|4|4|27|0|0.5079328818146215|0.6560245207589571|2.1650460801812166|-1.205276585801437|1|0|False|1|1
63836|3-(4-methylphenyl)-2-(3,3,3-trifluoro-2-oxopropyl)quinazolin-4-one|Cc1ccc(-n2c(CC(=O)C(F)(F)F)nc3ccccc3c2=O)cc1|25|346.30800000000005|3.3680200000000022|51.96|4|0|0.1666666666666666|3|3|3|25|0|0.7306340385194132|0.6311131382149926|2.2123040789860067|-1.208921805724064|1|0|False|1|1
63837|2-[(2-methoxyphenoxy)methyl]-3-(1,3-thiazol-2-yl)quinazolin-4-one|COc1ccccc1OCc1nc2ccccc2c(=O)n1-c1nccs1|26|365.414|3.429800000000002|66.24000000000001|7|0|0.1052631578947368|5|4|4|26|0|0.5420409057909481|0.5545580969015881|2.160335157479855|-1.4256934272854354|1|0|False|1|1
63838|2-[(4-nitrophenoxy)methyl]-3-(1,3-thiazol-2-yl)quinazolin-4-one|O=c1c2ccccc2nc(COc2ccc([N+](=O)[O-])cc2)n1-c1nccs1|27|380.3850000000001|3.329400000000001|100.15|8|0|0.0555555555555555|5|4|4|27|0|0.3888321965516592|0.482866298520434|2.276433062429737|-1.8423618097245489|1|0|False|1|1
63839|6,7-dibromo-2-[(2-chlorophenoxy)methyl]-3-pyridin-2-ylquinazolin-4-one|O=c1c2cc(Br)c(Br)cc2nc(COc2ccccc2Cl)n1-c1ccccn1|28|521.5960000000001|5.538100000000004|57.01|5|0|0.05|4|4|4|28|0|0.3540538473539308|0.6740370972760152|2.458932929278048|-1.4758328180853757|0|1|False|1|1
63840|6-amino-2-(difluoromethyl)-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(C(F)F)nc2ccc(N)cc2c1=O|22|301.29600000000005|3.2139200000000017|60.91|4|1|0.125|2|3|3|22|0|0.73930294456312|0.6877642014104576|2.201795236127488|-1.2973310279803316|1|0|False|1|1
63841|6-amino-3-(4-bromo-2-methylphenyl)-2-(fluoromethyl)quinazolin-4-one|Cc1cc(Br)ccc1-n1c(CF)nc2ccc(N)cc2c1=O|22|362.2020000000001|3.508320000000001|60.91|4|1|0.125|2|3|3|22|0|0.710083815327428|0.7309001189574872|2.391267367275029|-1.3193628978717409|1|0|False|1|1
63842|6-amino-2-(fluoromethyl)-3-(3-hydroxy-2-methylphenyl)quinazolin-4-one|Cc1c(O)cccc1-n1c(CF)nc2ccc(N)cc2c1=O|22|299.305|2.45142|81.13999999999999|5|2|0.125|2|3|3|22|0|0.7121785962187109|0.730463593666404|2.50728451733808|-0.7476680083140135|1|0|False|1|1
63843|1-ethyl-3-[2-(fluoromethyl)-3-(2-methylphenyl)-4-oxoquinazolin-6-yl]urea|CCNC(=O)Nc1ccc2nc(CF)n(-c3ccccc3C)c(=O)c2c1|26|354.3850000000001|3.3050200000000025|76.02000000000001|4|2|0.2105263157894736|4|3|3|26|0|0.7546782087230315|0.8550593118682243|2.2638878667028592|-1.9237452164892543|1|0|False|1|1
63844|6-amino-3-(2-methylphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one|Cc1ccccc1-n1c(CN2CCNCC2)nc2ccc(N)cc2c1=O|26|349.4380000000001|1.6815199999999997|76.18|6|2|0.3|3|4|3|26|0|0.7038326024416505|0.7679812525442494|2.305527335617507|-1.393675408392243|1|0|False|1|1
63845|3-[(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one|COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1|27|355.3970000000001|3.9543000000000026|56.48|5|0|0.0454545454545454|4|4|4|27|0|0.5208731891634678|0.6295099148434318|2.0224013269792103|-1.0375719144032811|1|0|False|1|1
63846|7-chloro-1-[2-(dimethylamino)ethyl]-2-ethyl-2,3-dihydroquinazolin-4-one;hydrochloride|CCC1NC(=O)c2ccc(Cl)cc2N1CCN(C)C|19|281.787|2.1875|35.580000000000005|3|1|0.5|4|2|1|19|2|0.918908567201304|0.3695111139123304|3.126070061781153|-0.8891610504922947|1|0|False|1|1
63847|7-chloro-1-[2-(dimethylamino)ethyl]-2-ethyl-2,3-dihydroquinazolin-4-one|CCC1NC(=O)c2ccc(Cl)cc2N1CCN(C)C|19|281.787|2.1875|35.580000000000005|3|1|0.5|4|2|1|19|2|0.918908567201304|0.3695111139123304|3.126070061781153|-0.8891610504922947|1|0|False|1|1
63848|7-chloro-1-[2-(dimethylamino)ethyl]-2-pyridin-2-yl-2,3-dihydroquinazolin-4-one;hydrochloride|CN(C)CCN1c2cc(Cl)ccc2C(=O)NC1c1ccccn1|23|330.8190000000001|2.5452000000000004|48.47|4|1|0.2941176470588235|4|3|2|23|2|0.9356407229217504|0.6939812775343864|3.000002370520411|-1.2506646533864612|1|0|False|1|1
63849|7-chloro-1-[2-(dimethylamino)ethyl]-2-pyridin-2-yl-2,3-dihydroquinazolin-4-one|CN(C)CCN1c2cc(Cl)ccc2C(=O)NC1c1ccccn1|23|330.8190000000001|2.5452000000000004|48.47|4|1|0.2941176470588235|4|3|2|23|2|0.9356407229217504|0.6939812775343864|3.000002370520411|-1.2506646533864612|1|0|False|1|1
63850|2,3-dihydroxybutanedioic acid;1-[2-(dimethylamino)ethyl]-2-pyridin-2-yl-2,3-dihydroquinazolin-4-one|CN(C)CCN1c2ccccc2C(=O)NC1c1ccccn1|22|296.374|1.8918|48.47|4|1|0.2941176470588235|4|3|2|22|2|0.9358595844725108|0.6639168032881395|2.889189065468754|-1.0330735913883458|1|0|False|1|1
63851|3-[5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methylphenyl]-2-methylquinazolin-4-one;hydrate|COc1ccc(CCNCc2ccc(C)c(-n3c(C)nc4ccccc4c3=O)c2)cc1OC|33|443.5470000000002|4.352040000000004|65.38|6|1|0.2592592592592592|8|4|4|33|0|0.4102720905922649|0.7623725219546317|2.208883271257367|-0.8946822662964333|1|1|False|1|1
63852|3-[5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methylphenyl]-2-methylquinazolin-4-one|COc1ccc(CCNCc2ccc(C)c(-n3c(C)nc4ccccc4c3=O)c2)cc1OC|33|443.5470000000002|4.352040000000004|65.38|6|1|0.2592592592592592|8|4|4|33|0|0.4102720905922649|0.7623725219546317|2.208883271257367|-0.8946822662964333|1|1|False|1|1
63853|3-[5-[(dimethylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylquinazolin-4-one|CN(C)Cc1nnc(-n2c(-c3ccccc3)nc3ccccc3c2=O)s1|26|363.44600000000014|2.9658000000000007|63.91|7|0|0.1578947368421052|4|4|4|26|0|0.5577269312415525|0.5360790162684721|2.3068233356175085|-1.446825251058177|1|0|False|1|1
63855|2-[(2-methylanilino)methyl]-3-[5-[(2-methylanilino)methyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one|Cc1ccccc1NCc1nnc(-n2c(CNc3ccccc3C)nc3ccccc3c2=O)s1|34|468.5860000000002|5.0782400000000045|84.72999999999999|8|2|0.1538461538461538|7|5|5|34|0|0.346594786292257|0.5187835056224437|2.4645727008146245|-1.3797743811631649|0|1|False|1|1
63856|2-(4-methylphenyl)imino-3-[(4-oxoquinazolin-3-yl)methyl]-1,3-thiazolidin-4-one|Cc1ccc(N=C2SCC(=O)N2Cn2cnc3ccccc3c2=O)cc1|26|364.43000000000006|2.925520000000001|67.56|6|0|0.1578947368421052|3|4|3|26|0|0.7166031161854567|0.650419665246757|2.5381371817713525|-1.5329264202621196|1|0|False|1|1
63857|3-[(6-bromo-4-oxoquinazolin-3-yl)methyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one|Cc1ccccc1N=C1SCC(=O)N1Cn1cnc2ccc(Br)cc2c1=O|27|443.3260000000001|3.6880200000000034|67.56|6|0|0.1578947368421052|3|4|3|27|0|0.6195634865833776|0.6873850402804762|2.7216502375622973|-1.5633969183634118|1|0|False|1|1
63858|3-[(6-bromo-4-oxoquinazolin-3-yl)methyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one|COc1ccc(N=C2SCC(=O)N2Cn2cnc3ccc(Br)cc3c2=O)cc1|28|459.3250000000001|3.388200000000002|76.78999999999999|7|0|0.1578947368421052|4|4|3|28|0|0.5981269290215017|0.6510998032042294|2.667703506201125|-1.4433581185158968|1|0|False|1|1
63859|3-[(6,8-dibromo-4-oxoquinazolin-3-yl)methyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one|Cc1ccccc1N=C1SCC(=O)N1Cn1cnc2c(Br)cc(Br)cc2c1=O|28|522.2220000000001|4.450520000000004|67.56|6|0|0.1578947368421052|3|4|3|28|0|0.5102961230718956|0.6935372299878124|2.9232073499206965|-1.403011320892504|0|1|False|1|1
63860|3-[(6-nitro-4-oxoquinazolin-3-yl)methyl]-2-phenylimino-1,3-thiazolidin-4-one|O=C1CSC(=Nc2ccccc2)N1Cn1cnc2ccc([N+](=O)[O-])cc2c1=O|28|395.4000000000002|2.5253000000000005|110.7|8|0|0.1111111111111111|4|4|3|28|0|0.4957593084299613|0.5224130311761261|2.706460621585739|-1.759961158359618|1|0|False|1|1
63861|2-(4-methylphenyl)imino-3-[(6-nitro-4-oxoquinazolin-3-yl)methyl]-1,3-thiazolidin-4-one|Cc1ccc(N=C2SCC(=O)N2Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1|29|409.4270000000001|2.8337200000000005|110.7|8|0|0.1578947368421052|4|4|3|29|0|0.4839277432744346|0.5289492797359865|2.739271300508092|-1.8006764341046242|1|0|False|1|1
63862|2-(2-methylphenyl)imino-3-[(4-oxoquinazolin-3-yl)methyl]-1,3-thiazolidin-4-one|Cc1ccccc1N=C1SCC(=O)N1Cn1cnc2ccccc2c1=O|26|364.43000000000006|2.925520000000001|67.56|6|0|0.1578947368421052|3|4|3|26|0|0.7166031161854567|0.650419665246757|2.5783353356175063|-1.4677301312295428|1|0|False|1|1
63863|7-iodo-2-[(2-methoxyphenoxy)methyl]-3-(1,3-thiazol-2-yl)quinazolin-4-one|COc1ccccc1OCc1nc2cc(I)ccc2c(=O)n1-c1nccs1|27|491.3100000000001|4.034400000000002|66.24000000000001|7|0|0.1052631578947368|5|4|4|27|0|0.3947644599195218|0.5903434386367838|2.415675665980032|-1.6372652648933077|1|1|False|1|1
63864|2-[(2-chlorophenoxy)methyl]-7-iodo-3-pyridin-2-ylquinazolin-4-one|O=c1c2ccc(I)cc2nc(COc2ccccc2Cl)n1-c1ccccn1|27|489.7000000000002|4.617700000000003|57.01|5|0|0.05|4|4|4|27|0|0.392744589701721|0.6765865254951087|2.333594600891276|-1.84087666162476|1|1|False|1|1
63865|2-[(2-chlorophenoxy)methyl]-7-iodo-3-(1,3-thiazol-2-yl)quinazolin-4-one|O=c1c2ccc(I)cc2nc(COc2ccccc2Cl)n1-c1nccs1|26|495.7290000000002|4.679200000000002|57.01|6|0|0.0555555555555555|4|4|4|26|0|0.3859223371021891|0.6326669487603668|2.456396874079044|-2.0385935416429426|1|1|False|1|1
63872|3-[(methylaminomethylamino)methyl]quinazolin-4-one;dihydrochloride|CNCNCn1cnc2ccccc2c1=O|16|218.26|0.1204999999999996|58.95|5|2|0.2727272727272727|4|2|2|16|0|0.5650938538836001|0.6456118219684943|2.496877572338299|-0.5803167507055375|1|0|False|1|1
63873|3-[(methylaminomethylamino)methyl]quinazolin-4-one|CNCNCn1cnc2ccccc2c1=O|16|218.26|0.1204999999999996|58.95|5|2|0.2727272727272727|4|2|2|16|0|0.5650938538836001|0.6456118219684943|2.496877572338299|-0.5803167507055375|1|0|False|1|1
63874|3-[[(propan-2-ylamino)methylamino]methyl]quinazolin-4-one;dihydrochloride|CC(C)NCNCn1cnc2ccccc2c1=O|18|246.314|0.8990999999999997|58.95|5|2|0.3846153846153846|5|2|2|18|0|0.607667281586651|0.6938193053978784|2.519652530064313|-0.8853171942070277|1|0|False|1|1
63875|3-[[(propan-2-ylamino)methylamino]methyl]quinazolin-4-one|CC(C)NCNCn1cnc2ccccc2c1=O|18|246.314|0.8990999999999997|58.95|5|2|0.3846153846153846|5|2|2|18|0|0.607667281586651|0.6938193053978784|2.519652530064313|-0.8853171942070277|1|0|False|1|1
63876|3-[[(2-hydroxyethylamino)methylamino]methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CNCNCCO|18|248.286|-0.5170000000000006|79.18|6|3|0.3333333333333333|6|2|2|18|0|0.4735167776243755|0.5906294130328291|2.5495846567611444|-0.6304466905864887|1|0|False|1|1
63877|3-[[(2-hydroxyethylamino)methylamino]methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CNCNCCO|18|248.286|-0.5170000000000006|79.18|6|3|0.3333333333333333|6|2|2|18|0|0.4735167776243755|0.5906294130328291|2.5495846567611444|-0.6304466905864887|1|0|False|1|1
63878|3-[[(4-methylpiperazin-1-yl)methylamino]methyl]quinazolin-4-one;dihydrochloride|CN1CCN(CNCn2cnc3ccccc3c2=O)CC1|21|287.36700000000013|0.1485000000000003|53.4|6|1|0.4666666666666667|4|3|2|21|0|0.8673038183582307|0.6287134452344564|2.4349722459050565|-1.1580526864548384|1|0|False|1|1
63879|3-[[(4-methylpiperazin-1-yl)methylamino]methyl]quinazolin-4-one|CN1CCN(CNCn2cnc3ccccc3c2=O)CC1|21|287.36700000000013|0.1485000000000003|53.4|6|1|0.4666666666666667|4|3|2|21|0|0.8673038183582307|0.6287134452344564|2.4349722459050565|-1.1580526864548384|1|0|False|1|1
63880|3-[[(4-chloroanilino)methylamino]methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CNCNc1ccc(Cl)cc1|22|314.776|2.6666000000000007|58.95|5|2|0.125|5|3|3|22|0|0.5613377516483761|0.845531734386323|2.286424318725219|-1.1877579749438547|1|0|False|1|1
63881|3-[[(4-chloroanilino)methylamino]methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CNCNc1ccc(Cl)cc1|22|314.776|2.6666000000000007|58.95|5|2|0.125|5|3|3|22|0|0.5613377516483761|0.845531734386323|2.286424318725219|-1.1877579749438547|1|0|False|1|1
63882|3-[[(2-methoxyanilino)methylamino]methyl]quinazolin-4-one;dihydrochloride|COc1ccccc1NCNCn1cnc2ccccc2c1=O|23|310.3570000000001|2.0218|68.18|6|2|0.1764705882352941|6|3|3|23|0|0.5384168547583649|0.8046038293598896|2.3290786937545445|-0.9258937548074474|1|0|False|1|1
63883|3-[[(2-methoxyanilino)methylamino]methyl]quinazolin-4-one|COc1ccccc1NCNCn1cnc2ccccc2c1=O|23|310.3570000000001|2.0218|68.18|6|2|0.1764705882352941|6|3|3|23|0|0.5384168547583649|0.8046038293598896|2.3290786937545445|-0.9258937548074474|1|0|False|1|1
63884|3-(aminomethyl)-6-chloroquinazolin-4-one;dihydrochloride|NCn1cnc2ccc(Cl)cc2c1=O|14|209.636|0.9660999999999996|60.91|4|1|0.1111111111111111|1|2|2|14|0|0.7613907812968462|0.5111088732399854|2.2554320649820774|-1.4247916245413073|1|0|False|1|1
63885|3-(aminomethyl)-6-chloroquinazolin-4-one|NCn1cnc2ccc(Cl)cc2c1=O|14|209.636|0.9660999999999996|60.91|4|1|0.1111111111111111|1|2|2|14|0|0.7613907812968462|0.5111088732399854|2.2554320649820774|-1.4247916245413073|1|0|False|1|1
63888|3-(anilinomethyl)quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CNc1ccccc1|19|251.289|2.4661|46.92|4|1|0.0666666666666666|3|3|3|19|0|0.7774893066879286|0.6592767150685239|1.903717075392649|-1.1775879169664631|1|0|False|1|1
63889|3-(anilinomethyl)quinazolin-4-one|O=c1c2ccccc2ncn1CNc1ccccc1|19|251.289|2.4661|46.92|4|1|0.0666666666666666|3|3|3|19|0|0.7774893066879286|0.6592767150685239|1.903717075392649|-1.1775879169664631|1|0|False|1|1
63890|3-[(4-chloroanilino)methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CNc1ccc(Cl)cc1|20|285.73400000000004|3.1195000000000013|46.92|4|1|0.0666666666666666|3|3|3|20|0|0.8041542438646297|0.688130822889203|1.9673691110413056|-1.4473463394840898|1|0|False|1|1
63891|3-[(4-chloroanilino)methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CNc1ccc(Cl)cc1|20|285.73400000000004|3.1195000000000013|46.92|4|1|0.0666666666666666|3|3|3|20|0|0.8041542438646297|0.688130822889203|1.9673691110413056|-1.4473463394840898|1|0|False|1|1
63892|3-[(4-methoxyanilino)methyl]quinazolin-4-one;dihydrochloride|COc1ccc(NCn2cnc3ccccc3c2=O)cc1|21|281.315|2.4747000000000003|56.15|5|1|0.125|4|3|3|21|0|0.7979002912176727|0.7769346284643347|1.945653708704553|-1.125737635194076|1|0|True|1|1
63893|3-[(4-methoxyanilino)methyl]quinazolin-4-one|COc1ccc(NCn2cnc3ccccc3c2=O)cc1|21|281.315|2.4747000000000003|56.15|5|1|0.125|4|3|3|21|0|0.7979002912176727|0.7769346284643347|1.945653708704553|-1.125737635194076|1|0|True|1|1
63894|3-[(2-hydroxyethylamino)methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CNCCO|16|219.244|-0.0641000000000003|67.15|5|2|0.2727272727272727|4|2|2|16|0|0.7066631232642399|0.6564553079146074|2.242222722839971|-0.7836482580451124|1|0|False|1|1
63895|3-[(2-hydroxyethylamino)methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CNCCO|16|219.244|-0.0641000000000003|67.15|5|2|0.2727272727272727|4|2|2|16|0|0.7066631232642399|0.6564553079146074|2.242222722839971|-0.7836482580451124|1|0|False|1|1
63896|6-bromo-3-(2-methylphenyl)-2-[(2-methylpiperidin-1-yl)methyl]quinazolin-4-one|Cc1ccccc1-n1c(CN2CCCCC2C)nc2ccc(Br)cc2c1=O|27|426.35800000000006|4.831020000000005|38.13|4|0|0.3636363636363636|3|4|3|27|2|0.6022774133583525|0.621060410571867|2.687515146643493|-1.462236601667819|1|1|False|1|1
63897|6,8-dibromo-3-(2-methylphenyl)-2-(piperidin-1-ylmethyl)quinazolin-4-one|Cc1ccccc1-n1c(CN2CCCCC2)nc2c(Br)cc(Br)cc2c1=O|27|491.227|5.205020000000004|38.13|4|0|0.3333333333333333|3|4|3|27|0|0.5056635822539456|0.632210150774869|2.3525261616382203|-1.3587505552366932|0|1|False|1|1
63898|6,8-dibromo-3-[2-(dimethylamino)ethyl]-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1CCN(C)C|19|389.0910000000002|2.791520000000001|38.13|4|0|0.3846153846153846|3|2|2|19|0|0.8108414998798478|0.5471989025324346|2.459644418637639|-1.4767883311466634|1|0|False|1|1
63899|6-bromo-3-[2-(ethylamino)ethyl]-2-methylquinazolin-4-one|CCNCCn1c(C)nc2ccc(Br)cc2c1=O|18|310.19500000000005|2.0769199999999994|46.92|4|1|0.3846153846153846|4|2|2|18|0|0.87965378886414|0.6694846049692001|2.182071733684221|-1.586775519055922|1|0|False|1|1
63900|6-iodo-2-methyl-3-[2-(propan-2-ylamino)ethyl]quinazolin-4-one|Cc1nc2ccc(I)cc2c(=O)n1CCNC(C)C|19|371.2220000000001|2.30752|46.92|4|1|0.4285714285714285|4|2|2|19|0|0.8396161859559451|0.712809968488437|2.344104268968304|-1.855023386322237|1|0|False|1|1
63901|6,8-dibromo-2-methyl-3-[2-(propan-2-ylamino)ethyl]quinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1CCNC(C)C|20|403.11800000000017|3.227920000000001|46.92|4|1|0.4285714285714285|4|2|2|20|0|0.8533352129752573|0.735514364625821|2.5141747697504115|-1.2843100115527248|1|0|False|1|1
63902|2-ethyl-3-[2-(ethylamino)ethyl]-6-iodoquinazolin-4-one|CCNCCn1c(CC)nc2ccc(I)cc2c1=O|19|371.2220000000001|2.173|46.92|4|1|0.4285714285714285|5|2|2|19|0|0.647557742397205|0.7291714762830949|2.37996244134745|-1.967983505297084|1|0|False|1|1
63905|2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one|O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1|34|491.0160000000003|4.480000000000004|58.440000000000005|6|0|0.1923076923076923|5|5|4|34|0|0.304770682803914|0.6515291968204333|2.100202071443995|-1.9373149212062293|1|1|False|1|1
63906|3-(2-methylphenyl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one|Cc1ccccc1N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)CC1|35|484.6250000000003|4.443440000000004|58.44|6|0|0.25|5|5|4|35|0|0.309601129000507|0.6513297677823543|2.1869567132082146|-1.6759370503526745|1|1|False|1|1
63907|2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one|Cc1cccc(N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1|34|470.5980000000002|4.135020000000004|58.44|6|0|0.2222222222222222|5|5|4|34|0|0.3242271778735983|0.6498694606643796|2.124011861653784|-1.8577427976403704|1|1|False|1|1
63908|3-(4-methoxyphenyl)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one|COc1ccc(-n2c(SCC(=O)N3CCN(c4cccc(C)c4)CC3)nc3ccccc3c2=O)cc1|36|500.62400000000025|4.143620000000003|67.67|7|0|0.25|6|5|4|36|0|0.2928343115225864|0.5967514980330121|2.196335363901172|-1.8382895425371|0|1|False|1|1
63909|3-(3-fluorophenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one|O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(F)c1)N1CCN(c2ccccc2)CC1|34|474.56100000000026|3.965700000000002|58.440000000000005|6|0|0.1923076923076923|5|5|4|34|0|0.3237241720964696|0.6500525680035191|2.146402071443994|-2.044440538941024|1|0|False|1|1
63910|3-(2-methylphenyl)-2-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one|Cc1ccc(N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3C)CC2)cc1|35|484.6250000000003|4.443440000000003|58.44|6|0|0.25|5|5|4|35|0|0.3096011290005071|0.6513297677823543|2.166228609628625|-1.8931928564613028|1|1|True|1|1
63918|2-[4-[(4-chlorophenyl)methylideneamino]phenyl]-3-(2,4-dichlorophenyl)quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)n1-c1ccc(Cl)cc1Cl|34|504.8040000000002|7.763500000000004|47.25|4|0|0.0|4|5|5|34|0|0.2347505864861135|0.5001993534903985|2.3306779527055923|-1.270098167372053|0|1|False|1|1
63919|3-(4-amino-2-chlorophenyl)-2-[4-(benzylideneamino)phenyl]quinazolin-4-one|Nc1ccc(-n2c(-c3ccc(N=Cc4ccccc4)cc3)nc3ccccc3c2=O)c(Cl)c1|33|450.9290000000002|6.038900000000004|73.27000000000001|5|1|0.0|4|5|5|33|0|0.2677720060244785|0.6789795685230904|2.349354987705812|-1.1492284248675788|0|1|False|1|1
63920|3-(4-amino-2-chlorophenyl)-2-[4-[(4-chlorophenyl)methylideneamino]phenyl]quinazolin-4-one|Nc1ccc(-n2c(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)nc3ccccc3c2=O)c(Cl)c1|34|485.37400000000014|6.692300000000005|73.27000000000001|5|1|0.0|4|5|5|34|0|0.2276773711333921|0.6801900892425382|2.4019757549033933|-1.2350951347621917|0|1|False|1|1
63921|3-(3-amino-4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylideneamino]phenyl]quinazolin-4-one|Nc1cc(-n2c(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)nc3ccccc3c2=O)ccc1Cl|34|485.37400000000014|6.692300000000005|73.27000000000001|5|1|0.0|4|5|5|34|0|0.2276773711333921|0.6801900892425382|2.400465393835889|-1.4246396926535445|0|1|False|1|1
63922|3-[4-[2-[4-(benzylideneamino)phenyl]-4-oxoquinazolin-3-yl]-3-chlorophenyl]-2-phenylimino-1,3-thiazolidin-4-one|O=C1CSC(=Nc2ccccc2)N1c1ccc(-n2c(-c3ccc(N=Cc4ccccc4)cc3)nc3ccccc3c2=O)c(Cl)c1|45|626.1410000000002|8.224200000000005|79.92|7|0|0.0277777777777777|6|7|6|45|0|0.1746931592918597|0.3540652195450067|2.898345465170344|-1.3327342297624205|0|1|False|1|1
63923|3-[3-chloro-4-[2-[4-[(4-chlorophenyl)methylideneamino]phenyl]-4-oxoquinazolin-3-yl]phenyl]-2-phenylimino-1,3-thiazolidin-4-one|O=C1CSC(=Nc2ccccc2)N1c1ccc(-n2c(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)nc3ccccc3c2=O)c(Cl)c1|46|660.5860000000001|8.8776|79.92|7|0|0.0277777777777777|6|7|6|46|0|0.1672903524953289|0.3349376568082781|2.945129229198088|-1.39913830668055|0|1|False|1|1
63924|2-[4-[(4-chlorophenyl)methylideneamino]phenyl]-3-(2-nitrophenyl)quinazolin-4-one|O=c1c2ccccc2nc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)n1-c1ccccc1[N+](=O)[O-]|35|480.9110000000002|6.364900000000005|90.39|6|0|0.0|5|5|5|35|0|0.1660087236572891|0.5428965532839096|2.3991661572295406|-1.3420930276747949|0|1|False|1|1
63925|3-(4-bromophenyl)-1-(3-chloropropanoyl)-2H-quinazolin-4-one|O=C1c2ccccc2N(C(=O)CCCl)CN1c1ccc(Br)cc1|23|393.668|4.028900000000003|40.620000000000005|2|0|0.1764705882352941|3|3|2|23|0|0.7388201702737308|0.394790437897534|2.398701193092176|-0.9807639668130824|1|0|False|1|1
63926|2-phenylmethoxy-3-pyridin-2-ylquinazolin-4-one|O=c1c2ccccc2nc(OCc2ccccc2)n1-c1ccccn1|25|329.35900000000004|3.359700000000002|57.01|5|0|0.05|4|4|4|25|0|0.5759556082988398|0.613775325760097|2.0702597600851664|-1.114888978745792|1|0|False|1|1
63927|6-bromo-2-[(4-methoxyphenyl)methoxy]-3-(1,3-thiazol-2-yl)quinazolin-4-one|COc1ccc(COc2nc3ccc(Br)cc3c(=O)n2-c2nccs2)cc1|27|444.3100000000001|4.192300000000002|66.24000000000001|7|0|0.1052631578947368|5|4|4|27|0|0.4619856839975707|0.584690293729211|2.415418269530329|-1.2757985474894669|1|1|False|1|1
63928|6-bromo-2-[(4-methoxyphenyl)methoxy]-3-pyridin-2-ylquinazolin-4-one|COc1ccc(COc2nc3ccc(Br)cc3c(=O)n2-c2ccccn2)cc1|28|438.2810000000001|4.130800000000003|66.24000000000001|6|0|0.0952380952380952|5|4|4|28|0|0.4689879302995334|0.6561788118316644|2.2810810489361675|-1.1775392927736643|1|1|False|1|1
63929|6,8-dibromo-2-[(4-nitrophenyl)methoxy]-3-(1,3-thiazol-2-yl)quinazolin-4-one|O=c1c2cc(Br)cc(Br)c2nc(OCc2ccc([N+](=O)[O-])cc2)n1-c1nccs1|29|538.1770000000002|4.854400000000003|100.15|8|0|0.0555555555555555|5|4|4|29|0|0.266173398214818|0.5043252289903032|2.747693814579387|-1.4646110167160629|0|1|False|1|1
63933|2-ethyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|CCc1nc2ccccc2c(=O)n1-c1cc(C)no1|19|255.277|2.2445200000000005|60.92|5|0|0.2142857142857142|2|3|3|19|0|0.7042359613442044|0.5635121984418009|2.46396945634503|-1.5071229727643476|1|0|False|1|1
63934|3-[2-(2,5-dihydroxyphenyl)ethyl]-2-phenylquinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1CCc1cc(O)ccc1O|27|358.39700000000005|3.717400000000002|75.35000000000001|5|2|0.0909090909090909|4|4|4|27|0|0.545366476546916|0.7898024024687015|2.078372707400153|-0.4028348723794148|1|0|False|1|1
63937|6-bromo-3-[[2-(4-methoxyphenyl)-1H-indol-3-yl]methyl]quinazolin-4-one|COc1ccc(-c2[nH]c3ccccc3c2Cn2cnc3ccc(Br)cc3c2=O)cc1|30|460.3310000000001|5.364200000000003|59.91|4|1|0.0833333333333333|4|5|5|30|0|0.3927637971791406|0.6431528884743447|2.2657647489185635|-0.8219847264295266|0|1|False|1|1
63938|3-[[2-(3-nitrophenyl)-1H-indol-3-yl]methyl]quinazolin-4-one|O=c1c2ccccc2ncn1Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2ccccc12|30|396.40600000000006|4.501300000000002|93.82|5|1|0.0434782608695652|4|5|5|30|0|0.3574071819388559|0.6521298442012259|2.290507984992834|-1.0970763638777998|1|0|False|1|1
63939|6-bromo-3-(1H-indol-3-ylmethyl)quinazolin-4-one|O=c1c2cc(Br)ccc2ncn1Cc1c[nH]c2ccccc12|22|354.20700000000005|3.688600000000001|50.68|3|1|0.0588235294117647|2|4|4|22|0|0.5969732924056607|0.532768514218029|2.094129366802141|-1.159875006968142|1|0|False|1|1
63940|2-methyl-3-[(2-phenyl-1H-indol-3-yl)methyl]quinazolin-4-one|Cc1nc2ccccc2c(=O)n1Cc1c(-c2ccccc2)[nH]c2ccccc12|28|365.436|4.901520000000003|50.68|3|1|0.0833333333333333|3|5|5|28|0|0.4942362029294283|0.4793268524518175|2.0933426290904293|-0.8327197559576714|1|0|False|1|1
63941|6-iodo-2-phenyl-3-[2-[1-(piperidin-1-ylmethyl)benzimidazol-2-yl]phenyl]quinazolin-4-one|O=c1c2cc(I)ccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2n1CN1CCCCC1|40|637.5249999999996|7.117400000000006|55.95|6|0|0.1818181818181818|5|7|6|40|0|0.1891697031661621|0.3844873816614405|2.622126186667689|-1.0810333076636478|0|1|False|1|1
63942|6-iodo-3-[2-[1-[(4-methylpiperidin-1-yl)methyl]benzimidazol-2-yl]phenyl]-2-phenylquinazolin-4-one|CC1CCN(Cn2c(-c3ccccc3-n3c(-c4ccccc4)nc4ccc(I)cc4c3=O)nc3ccccc32)CC1|41|651.5519999999999|7.363400000000006|55.95|6|0|0.2058823529411764|5|7|6|41|0|0.1829728956445754|0.3768164607440235|2.684404648664115|-1.0719846885230488|0|1|False|1|1
63943|6-bromo-2-phenyl-3-[2-[1-(piperidin-1-ylmethyl)benzimidazol-2-yl]phenyl]quinazolin-4-one|O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2n1CN1CCCCC1|40|590.5249999999999|7.275300000000007|55.95|6|0|0.1818181818181818|5|7|6|40|0|0.211948938184337|0.4018316607443806|2.558302457854131|-0.9217264208547729|0|1|False|1|1
63944|6-bromo-3-[2-[1-[(4-methylpiperidin-1-yl)methyl]benzimidazol-2-yl]phenyl]-2-phenylquinazolin-4-one|CC1CCN(Cn2c(-c3ccccc3-n3c(-c4ccccc4)nc4ccc(Br)cc4c3=O)nc3ccccc32)CC1|41|604.552|7.521300000000006|55.95|6|0|0.2058823529411764|5|7|6|41|0|0.2043547966578765|0.395181529674994|2.6216446486641143|-0.9165633355387808|0|1|False|1|1
63945|2-phenyl-3-[2-[1-(piperidin-1-ylmethyl)benzimidazol-2-yl]phenyl]quinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2n1CN1CCCCC1|39|511.6290000000004|6.512800000000007|55.95|6|0|0.1818181818181818|5|7|6|39|0|0.2646835837678173|0.4217727216321253|2.4423609378090774|-0.8176907148524589|0|1|False|1|1
63946|2-phenyl-3-[2-[1-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]phenyl]quinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1-c1nc2ccccc2n1CN1CCCC1|38|497.6020000000004|6.122700000000006|55.95|6|0|0.15625|5|7|6|38|0|0.287848445157766|0.4236059620623367|2.41617041208764|-0.8300528525854447|0|1|False|1|1
63948|2-methyl-3-[2-[1-(morpholin-4-ylmethyl)benzimidazol-2-yl]phenyl]quinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1-c1nc2ccccc2n1CN1CCOCC1|34|451.53000000000026|4.000520000000003|65.18|7|0|0.2222222222222222|4|6|5|34|0|0.4133004773977454|0.4695076180410322|2.439067707807631|-1.1548904666219295|1|1|False|1|1
63949|2-[[2-(4-methylphenyl)ethylamino]methyl]-3-phenylquinazolin-4-one|Cc1ccc(CCNCc2nc3ccccc3c(=O)n2-c2ccccc2)cc1|28|369.4680000000001|4.0264200000000026|46.92|4|1|0.1666666666666666|6|4|4|28|0|0.5221941938464376|0.7252191580338021|1.9378638298408983|-1.158914115791429|1|0|False|1|1
63950|3-(4-chlorophenyl)-2-[[(3,4-dimethoxyphenyl)methylamino]methyl]quinazolin-4-one|COc1ccc(CNCc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1OC|31|435.9110000000002|4.346100000000003|65.38|6|1|0.1666666666666666|7|4|4|31|0|0.4673162252508856|0.7858326524130771|2.0749773423232263|-1.2143431842652352|1|1|False|1|1
63951|8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;hydrochloride|COc1ccc(CC(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1|27|368.4330000000001|2.4965|94.57999999999998|5|4|0.2857142857142857|7|3|3|27|4|0.514022449588338|0.6363370051617627|3.0351705736360968|0.2234708663450964|1|0|False|1|1
63952|8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one|COc1ccc(CC(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1|27|368.4330000000001|2.4965|94.57999999999998|5|4|0.2857142857142857|7|3|3|27|4|0.514022449588338|0.6363370051617627|3.0351705736360968|0.2234708663450964|1|0|False|1|1
63953|2-[(2-methoxyanilino)methyl]-3-[5-[(2-methoxyanilino)methyl]-1,3,4-thiadiazol-2-yl]quinazolin-4-one|COc1ccccc1NCc1nnc(-n2c(CNc3ccccc3OC)nc3ccccc3c2=O)s1|36|500.5840000000002|4.478600000000003|103.19|10|2|0.1538461538461538|9|5|5|36|0|0.3054433130918202|0.3434378640355466|2.504747878694072|-1.219967335743397|0|1|False|1|1
63954|2-(4-hydroxyphenyl)-3-(4-oxo-2-phenylquinazolin-3-yl)-1,3-thiazolidin-4-one|O=C1CSC(c2ccc(O)cc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O|30|415.4740000000001|3.679300000000002|75.43|6|1|0.0869565217391304|3|5|4|30|2|0.5525027901817233|0.721692893420807|2.9780269710315537|-0.4483233653040765|1|0|False|1|1
63955|2-(4-methoxyphenyl)-3-(4-oxo-2-phenylquinazolin-3-yl)-1,3-thiazolidin-4-one|COc1ccc(C2SCC(=O)N2n2c(-c3ccccc3)nc3ccccc3c2=O)cc1|31|429.5010000000001|3.982300000000003|64.43|6|0|0.125|4|5|4|31|2|0.4910013239064495|0.6354526604375328|2.9103606206756023|-0.6463004680702291|1|0|False|1|1
63956|2-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]quinazolin-4-one|Cc1nc2ccccc2c(=O)n1Cc1nnc(-c2ccccc2)o1|24|318.336|2.8032200000000014|73.81|6|0|0.1111111111111111|3|4|4|24|0|0.5805131058908548|0.5544064598858292|2.025035441352657|-1.747205537040483|1|0|False|1|1
63957|3-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1Cc1nnc(-c2ccc(O)cc2)o1|25|334.335|2.508820000000001|94.04|7|1|0.1111111111111111|3|4|4|25|0|0.6185135675464326|0.5863850356943291|2.160583928484336|-1.441409604739624|1|0|False|1|1
63958|3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1Cc1nnc(COc2ccc(Cl)cc2)o1|27|382.807|3.3686200000000017|83.04|7|0|0.1578947368421052|5|4|4|27|0|0.5259329977219016|0.5659463066040383|2.192150813909027|-1.7763806211259852|1|0|False|1|1
63959|6,8-dibromo-2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]quinazolin-4-one|Cc1ccc(-c2nnc(Cn3c(C)nc4c(Br)cc(Br)cc4c3=O)o2)cc1|27|490.15500000000014|4.636640000000003|73.81|6|0|0.1578947368421052|3|4|4|27|0|0.4188547705237251|0.6204498123053886|2.4770190792469275|-1.6687189970939114|1|1|False|1|1
63960|6,8-dibromo-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylquinazolin-4-one|COc1ccc(-c2nnc(Cn3c(C)nc4c(Br)cc(Br)cc4c3=O)o2)cc1|28|506.1540000000001|4.336820000000003|83.04|7|0|0.1578947368421052|4|4|4|28|0|0.4100287358342807|0.579882480670631|2.469460124993724|-1.5303522106256646|0|1|False|1|1
63961|3-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-6,8-dibromo-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1Cc1nnc(Cc2ccccc2)o1|27|490.15500000000026|4.252020000000004|73.81|6|0|0.1578947368421052|4|4|4|27|0|0.4280132050962475|0.6538119173791755|2.515997090709151|-1.4040962174294298|1|1|False|1|1
63962|6,8-dibromo-2-(tert-butylsulfanylmethyl)-3-(2-methoxyphenyl)quinazolin-4-one|COc1ccccc1-n1c(CSC(C)(C)C)nc2c(Br)cc(Br)cc2c1=O|27|512.267|5.951000000000004|44.120000000000005|5|0|0.3|4|3|3|27|0|0.4336755609237481|0.7149876640108945|2.6377519493640094|-1.1189579358577515|0|0|False|1|1
63963|6,8-dibromo-3-(2-chlorophenyl)-2-(propylsulfanylmethyl)quinazolin-4-one|CCCSCc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1Cl|25|502.6590000000001|6.2073000000000045|34.89|4|0|0.2222222222222222|5|3|3|25|0|0.3893939315163888|0.6652204808198616|2.55334244496785|-1.4916506875240645|0|0|False|1|1
63964|6,8-dibromo-2-(tert-butylsulfanylmethyl)-3-(2-chlorophenyl)quinazolin-4-one|CC(C)(C)SCc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1Cl|26|516.6860000000001|6.595800000000005|34.89|4|0|0.2631578947368421|3|3|3|26|0|0.3936510918786152|0.6127258464897706|2.672195903331483|-1.3397754445386387|0|0|False|1|1
63965|6,8-dibromo-3-(2-chlorophenyl)-2-(propylsulfonylmethyl)quinazolin-4-one|CCCS(=O)(=O)Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1Cl|27|534.6570000000002|4.888900000000003|69.03|5|0|0.2222222222222222|5|3|3|27|0|0.4676010677839014|0.8003566646639714|2.6621305356425964|-1.4411856101665046|0|0|False|1|1
63966|6,8-dibromo-2-(butan-2-ylsulfonylmethyl)-3-(2-chlorophenyl)quinazolin-4-one|CCC(C)S(=O)(=O)Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1Cl|28|548.6840000000001|5.2774000000000045|69.03|5|0|0.2631578947368421|5|3|3|28|2|0.4353296271662801|0.7956062344596226|3.1760729637601592|-1.222343362601468|0|0|False|1|1
63967|N-(4-chlorophenyl)imino-3-(furan-2-yl)-N'-(2-methyl-4-oxoquinazolin-3-yl)benzenecarboximidamide|Cc1nc2ccccc2c(=O)n1N=C(N=Nc1ccc(Cl)cc1)c1cccc(-c2ccco2)c1|34|467.9160000000001|6.612120000000005|85.11|6|0|0.0384615384615384|4|5|5|34|0|0.1691078579913467|0.5307854382734123|2.8364104630523865|-1.2679128655504237|0|1|True|1|1
63968|N-(2,5-dichlorophenyl)imino-N'-(2-methyl-4-oxoquinazolin-3-yl)benzenecarboximidamide|Cc1nc2ccccc2c(=O)n1N=C(N=Nc1cc(Cl)ccc1Cl)c1ccccc1|30|436.3020000000001|6.005520000000004|71.97|5|0|0.0454545454545454|3|4|4|30|0|0.2243369649864534|0.6523459624656032|2.7274615103768305|-1.1703194884331538|0|1|True|1|1
63970|2-chloro-N-(3-chlorophenyl)imino-N'-(2-methyl-4-oxoquinazolin-3-yl)benzenecarboximidamide|Cc1nc2ccccc2c(=O)n1N=C(N=Nc1cccc(Cl)c1)c1ccccc1Cl|30|436.302|6.005520000000003|71.97|5|0|0.0454545454545454|3|4|4|30|0|0.2243369649864534|0.6523459624656032|2.7389328878365813|-1.3182384040481203|0|1|True|1|1
63971|N-(4-chlorophenyl)imino-4-(dimethylamino)-N'-(2-methyl-4-oxoquinazolin-3-yl)benzenecarboximidamide|Cc1nc2ccccc2c(=O)n1N=C(N=Nc1ccc(Cl)cc1)c1ccc(N(C)C)cc1|32|444.9260000000001|5.418120000000005|75.21|6|0|0.125|4|4|4|32|0|0.2394545765671298|0.6478451430815716|2.738919984154178|-1.2774106302495816|0|1|True|1|1
63972|N-(4-chlorophenyl)imino-N'-(2-ethyl-4-oxoquinazolin-3-yl)benzenecarboximidamide|CCc1nc2ccccc2c(=O)n1N=C(N=Nc1ccc(Cl)cc1)c1ccccc1|30|415.88400000000007|5.606100000000005|71.97|5|0|0.0869565217391304|4|4|4|30|0|0.2467954517826337|0.6817131186334694|2.6292040062129924|-1.1952966925486206|0|1|True|1|1
63973|N-(4-chlorophenyl)imino-4-(dimethylamino)-N'-(2-ethyl-4-oxoquinazolin-3-yl)benzenecarboximidamide|CCc1nc2ccccc2c(=O)n1N=C(N=Nc1ccc(Cl)cc1)c1ccc(N(C)C)cc1|33|458.95300000000015|5.672100000000006|75.21|6|0|0.16|5|4|4|33|0|0.2194022503318384|0.6665562973330842|2.7738799979349444|-1.3491549145577155|0|1|True|1|1
63974|3-[4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]-2-methylquinazolin-4-one|COc1ccc(C=C2N=C(C)N(n3c(C)nc4ccccc4c3=O)C2=O)cc1OC|30|404.4260000000002|2.6598200000000007|86.02|7|0|0.1818181818181818|4|4|3|30|0|0.6242895584142897|0.627999760412087|2.622110296474453|-0.6461766753972766|1|0|False|1|1
63976|3-(4-benzylidene-2-methyl-5-oxoimidazol-1-yl)-2-ethylquinazolin-4-one|CCc1nc2ccccc2c(=O)n1N1C(=O)C(=Cc2ccccc2)N=C1C|27|358.401|2.896600000000001|67.56|5|0|0.1428571428571428|3|4|3|27|0|0.6762703774423164|0.6917945615555728|2.590079408391468|-0.859989562356341|1|0|False|1|1
63979|2-[1-(diethylamino)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-phenylquinazolin-4-one;hydrochloride|CCN(CC)CC(CN1CCCC1=O)Sc1nc2ccccc2c(=O)n1-c1ccccc1|32|450.6080000000001|3.810600000000002|58.44|6|0|0.4|9|4|3|32|2|0.3665221020101123|0.6303804928825552|3.052760298265129|-1.4865517441642409|1|0|False|1|1
63980|2-[1-(diethylamino)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-phenylquinazolin-4-one|CCN(CC)CC(CN1CCCC1=O)Sc1nc2ccccc2c(=O)n1-c1ccccc1|32|450.6080000000001|3.810600000000002|58.44|6|0|0.4|9|4|3|32|2|0.3665221020101123|0.6303804928825552|3.052760298265129|-1.4865517441642409|1|0|False|1|1
63981|2-[1-(diethylamino)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one;hydrochloride|CCN(CC)CC(CN1CCCC1=O)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cc1|33|464.63500000000016|4.119020000000004|58.44|6|0|0.4230769230769231|9|4|3|33|2|0.3522189084764198|0.6334148680862551|3.094903363453321|-1.545866865493082|1|1|False|1|1
63982|2-[1-(diethylamino)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one|CCN(CC)CC(CN1CCCC1=O)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cc1|33|464.63500000000016|4.119020000000004|58.44|6|0|0.4230769230769231|9|4|3|33|2|0.3522189084764198|0.6334148680862551|3.094903363453321|-1.545866865493082|1|1|False|1|1
63983|3-(4-methoxyphenyl)-2-[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one;hydrochloride|COc1ccc(-n2c(SC(CN3CCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1|35|492.64500000000027|3.963300000000003|67.67|7|0|0.4444444444444444|8|5|3|35|2|0.3502856289032564|0.649530578598172|3.034638400677012|-1.2680809096962484|1|0|False|1|1
63984|3-(4-methoxyphenyl)-2-[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one|COc1ccc(-n2c(SC(CN3CCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1|35|492.64500000000027|3.963300000000003|67.67|7|0|0.4444444444444444|8|5|3|35|2|0.3502856289032564|0.649530578598172|3.034638400677012|-1.2680809096962484|1|0|False|1|1
63985|3-(4-methylphenyl)-2-[1-morpholin-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanylquinazolin-4-one;hydrochloride|Cc1ccc(-n2c(SC(CN3CCOCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1|34|478.6180000000002|3.109420000000002|67.67|7|0|0.4230769230769231|7|5|3|34|2|0.3840587934387469|0.6686222767473707|3.075520526978739|-1.5185723975701677|1|0|False|1|1
63986|3-(4-methylphenyl)-2-[1-morpholin-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanylquinazolin-4-one|Cc1ccc(-n2c(SC(CN3CCOCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1|34|478.6180000000002|3.109420000000002|67.67|7|0|0.4230769230769231|7|5|3|34|2|0.3840587934387469|0.6686222767473707|3.075520526978739|-1.5185723975701677|1|0|False|1|1
63987|3-(4-methoxyphenyl)-2-[1-morpholin-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanylquinazolin-4-one;hydrochloride|COc1ccc(-n2c(SC(CN3CCOCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1|35|494.6170000000003|2.8096000000000005|76.9|8|0|0.4230769230769231|8|5|3|35|2|0.3520779215152549|0.5690866226303999|3.0790913418534824|-1.40355760690922|1|0|False|1|1
63988|3-(4-methoxyphenyl)-2-[1-morpholin-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanylquinazolin-4-one|COc1ccc(-n2c(SC(CN3CCOCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1|35|494.6170000000003|2.8096000000000005|76.9|8|0|0.4230769230769231|8|5|3|35|2|0.3520779215152549|0.5690866226303999|3.0790913418534824|-1.40355760690922|1|0|False|1|1
63989|2-[1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-phenylquinazolin-4-one;hydrochloride|O=C1CCCN1CC(CN1CCCCCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1|34|476.6460000000001|4.344800000000004|58.440000000000005|6|0|0.4444444444444444|7|5|3|34|2|0.3749656630383873|0.738878519820613|3.000725855650068|-1.2792965794692912|1|1|False|1|1
63990|2-[1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-phenylquinazolin-4-one|O=C1CCCN1CC(CN1CCCCCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1|34|476.6460000000001|4.344800000000004|58.440000000000005|6|0|0.4444444444444444|7|5|3|34|2|0.3749656630383873|0.738878519820613|3.000725855650068|-1.2792965794692912|1|1|False|1|1
63991|3-(4-chlorophenyl)-2-[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one;hydrochloride|O=C1CCCN1CC(CN1CCCCC1)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1|34|497.0640000000001|4.608100000000005|58.440000000000005|6|0|0.4230769230769231|7|5|3|34|2|0.3529743808031859|0.7398434214231|3.039587659845872|-1.461449067352203|1|1|False|1|1
63992|3-(4-chlorophenyl)-2-[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one|O=C1CCCN1CC(CN1CCCCC1)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1|34|497.0640000000001|4.608100000000005|58.440000000000005|6|0|0.4230769230769231|7|5|3|34|2|0.3529743808031859|0.7398434214231|3.039587659845872|-1.461449067352203|1|1|False|1|1
63993|2-[1-morpholin-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-phenylquinazolin-4-one;hydrochloride|O=C1CCCN1CC(CN1CCOCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1|33|464.5910000000001|2.801|67.67|7|0|0.4|7|5|3|33|2|0.3957516179018471|0.6653490735085915|3.0326683034705315|-1.461750548618482|1|0|False|1|1
63994|2-[1-morpholin-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-phenylquinazolin-4-one|O=C1CCCN1CC(CN1CCOCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1|33|464.5910000000001|2.801|67.67|7|0|0.4|7|5|3|33|2|0.3957516179018471|0.6653490735085915|3.0326683034705315|-1.461750548618482|1|0|False|1|1
63995|3-(2-methylpyrazol-3-yl)quinazolin-4-one|Cn1nccc1-n1cnc2ccccc2c1=O|17|226.239|1.1192|52.71|5|0|0.0833333333333333|1|3|3|17|0|0.6244312513668686|0.4839382573393134|2.3360125787008386|-1.5010010316066236|1|0|False|1|1
63996|3-[3-(4-methoxyphenyl)-3-oxopropyl]quinazolin-4-one|COc1ccc(C(=O)CCn2cnc3ccccc3c2=O)cc1|23|308.33700000000005|2.6781000000000006|61.190000000000005|5|0|0.1666666666666666|5|3|3|23|0|0.6799088054470168|0.7003205856281937|1.8298628498969105|-1.092450744699765|1|0|False|1|1
63997|3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]quinazolin-4-one|COc1ccc(C(=O)CCn2cnc3ccccc3c2=O)cc1OC|25|338.3630000000001|2.686700000000001|70.42|6|0|0.2105263157894736|6|3|3|25|0|0.6463821997544944|0.6928462097189537|1.934182980488668|-0.949413523781268|1|0|False|1|1
63998|3-[2-[4-(2,4-difluorophenyl)phenyl]-2-oxoethyl]quinazolin-4-one|O=C(Cn1cnc2ccccc2c1=O)c1ccc(-c2ccc(F)cc2F)cc1|28|376.362|4.224600000000003|51.96|4|0|0.0454545454545454|4|4|4|28|0|0.5011827025203578|0.607215428548475|2.001416198508817|-1.385778737932636|1|0|False|1|1
63999|3-[5-(3-anilino-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1nnc(SCC(O)CNc2ccccc2)s1|29|425.539|3.110720000000001|92.93|9|2|0.2|7|4|4|29|2|0.4395589364454055|0.5386418333090484|2.9108756847482766|-1.5487275390488142|1|0|False|1|1
64000|3-[5-[2-hydroxy-3-(2-methylanilino)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one|Cc1ccccc1NCC(O)CSc1nnc(-n2c(C)nc3ccccc3c2=O)s1|30|439.5660000000002|3.4191400000000023|92.93|9|2|0.238095238095238|7|4|4|30|2|0.4262996241605374|0.5431976304098293|2.961899107235366|-1.6921243830788006|1|0|False|1|1
64001|3-[5-(3-anilino-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]-6-bromo-2-methylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1-c1nnc(SCC(O)CNc2ccccc2)s1|30|504.4350000000001|3.8732200000000017|92.93|9|2|0.2|7|4|4|30|2|0.3693351795543158|0.5502368874486205|3.04714633442678|-1.6321277338753206|0|0|False|1|1
64002|6-bromo-3-[5-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1-c1nnc(SCC(O)CNc2ccc(Cl)cc2)s1|31|538.8800000000001|4.526620000000002|92.93|9|2|0.2|7|4|4|31|2|0.3340751340886515|0.5465192010668813|3.0925300262700075|-1.7597013118363745|0|1|False|1|1
64003|6-bromo-3-[5-[3-(3-chloroanilino)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one|Cc1nc2ccc(Br)cc2c(=O)n1-c1nnc(SCC(O)CNc2cccc(Cl)c2)s1|31|538.8800000000001|4.526620000000001|92.93|9|2|0.2|7|4|4|31|2|0.3340751340886516|0.5465192010668813|3.131753977318958|-1.8568779875848909|0|1|False|1|1
64004|6,8-dibromo-3-[5-[2-hydroxy-3-(4-methylanilino)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one|Cc1ccc(NCC(O)CSc2nnc(-n3c(C)nc4c(Br)cc(Br)cc4c3=O)s2)cc1|32|597.3580000000002|4.944140000000004|92.93|9|2|0.238095238095238|7|4|4|32|2|0.2917735525931035|0.5270759166543582|3.282366351776834|-1.5191868062849565|0|1|False|1|1
64005|3-[5-[2-hydroxy-3-(2-methylanilino)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]-6-iodo-2-methylquinazolin-4-one|Cc1ccccc1NCC(O)CSc1nnc(-n2c(C)nc3ccc(I)cc3c2=O)s1|31|565.4620000000002|4.023740000000003|92.93|9|2|0.238095238095238|7|4|4|31|2|0.2584246093678051|0.5384554134489886|3.181124956339937|-1.9737658176955808|0|1|False|1|1
64006|3-[5-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-6-iodo-2-methylquinazolin-4-one|Cc1nc2ccc(I)cc2c(=O)n1-c1nnc(SCC(O)CNc2ccc(Cl)cc2)s1|31|585.8800000000002|4.3687200000000015|92.93|9|2|0.2|7|4|4|31|2|0.2458325677317122|0.5312894264742405|3.1781118444518253|-1.9652585851381488|0|1|False|1|1
64007|3-[2-(4-phenylphenoxy)ethyl]quinazolin-4-one|O=c1c2ccccc2ncn1CCOc1ccc(-c2ccccc2)cc1|26|342.398|4.142500000000003|44.120000000000005|4|0|0.0909090909090909|5|4|4|26|0|0.5473509728162042|0.5793419142598144|1.7782788401130123|-1.0909067858666843|1|0|False|1|1
64008|3-(2-naphthalen-2-yloxyethyl)quinazolin-4-one|O=c1c2ccccc2ncn1CCOc1ccc2ccccc2c1|24|316.36|3.628700000000002|44.120000000000005|4|0|0.1|4|4|4|24|0|0.5773273486183795|0.5499603647351323|1.847072023925012|-1.1364536550535544|1|0|False|1|1
64009|3-[2-[4-(2,4-difluorophenyl)phenoxy]ethyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1CCOc1ccc(-c2ccc(F)cc2F)cc1|29|392.405|4.729120000000004|44.120000000000005|4|0|0.1304347826086956|5|4|4|29|0|0.4932700106858267|0.6049288364670831|2.0231761356083435|-1.506408459994814|1|0|False|1|1
64010|7-chloro-2-ethyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|CCc1nc2cc(Cl)ccc2c(=O)n1-c1cc(C)no1|20|289.72200000000004|2.897920000000001|60.92|5|0|0.2142857142857142|2|3|3|20|0|0.7276045105998808|0.5888323783473258|2.587958927259569|-1.69934233031698|1|0|False|1|1
64011|6-chloro-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|Cc1cc(-n2c(C)nc3ccc(Cl)cc3c2=O)on1|19|275.69500000000005|2.6439400000000006|60.92|5|0|0.1538461538461538|1|3|3|19|0|0.6848746881916937|0.5388545791094277|2.556391178647884|-1.693852652034347|1|0|False|1|1
64012|6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-2-phenylquinazolin-4-one|Cc1cc(-n2c(-c3ccccc3)nc3ccc(Cl)cc3c2=O)on1|24|337.76600000000013|4.002520000000002|60.92|5|0|0.0555555555555555|2|4|4|24|0|0.5543457927335866|0.5515936929863015|2.3728301284047326|-1.3956360311333995|1|0|False|1|1
64013|2-ethyl-6-methyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|CCc1nc2ccc(C)cc2c(=O)n1-c1cc(C)no1|20|269.304|2.5529400000000004|60.92|5|0|0.2666666666666666|2|3|3|20|0|0.7169755017942131|0.5743180903752648|2.56801304813869|-1.58149262736293|1|0|False|1|1
64014|2,7-dimethyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|Cc1ccc2c(=O)n(-c3cc(C)no3)c(C)nc2c1|19|255.277|2.29896|60.92|5|0|0.2142857142857142|1|3|3|19|0|0.6690388926000101|0.5251904857204169|2.5511897272690742|-1.5072194996494002|1|0|False|1|1
64015|7-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-phenylquinazolin-4-one|Cc1ccc2c(=O)n(-c3cc(C)no3)c(-c3ccccc3)nc2c1|24|317.34800000000007|3.657540000000002|60.92|5|0|0.1052631578947368|2|4|4|24|0|0.5659092658101144|0.5400436887337722|2.3688348106789814|-1.2478847854953168|1|0|False|1|1
64016|6-hydroxy-2-methyl-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(C)nc2ccc(O)cc2c1=O|20|266.3|2.708140000000001|55.12|4|1|0.125|1|3|3|20|0|0.7364434156398276|0.6022280118192187|1.9718891470397888|-0.8617975086693799|1|0|False|1|1
64017|3-hydroxy-2-(5-nitrofuran-2-yl)-1,2-dihydroquinazolin-4-one|O=C1c2ccccc2NC(c2ccc([N+](=O)[O-])o2)N1O|20|275.22|2.1435000000000004|108.85|6|2|0.0833333333333333|2|3|2|20|2|0.4934280941635646|0.5772133398830037|3.1979729871899174|-0.8784085532443651|1|0|False|1|1
64019|3-(4-chloro-2-methylphenyl)-2-ethylquinazolin-4-one|CCc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C|21|298.773|3.909920000000003|34.89|3|0|0.1764705882352941|2|3|3|21|0|0.718754703537573|0.4338951103548404|1.9149283661948784|-1.678060644776886|1|0|False|1|1
64020|3-(2,5-dimethylphenyl)-2-methylquinazolin-4-one;hydrochloride|Cc1ccc(C)c(-n2c(C)nc3ccccc3c2=O)c1|20|264.32800000000003|3.310960000000001|34.89|3|0|0.1764705882352941|1|3|3|20|0|0.6755504536017877|0.388547266637243|1.8442943668200087|-1.40247278561128|1|0|False|1|1
64021|3-[2-(diethylamino)ethyl]quinazolin-4-one;dihydrochloride|CCN(CC)CCn1cnc2ccccc2c1=O|18|245.326|1.7383000000000002|38.13|4|0|0.4285714285714285|5|2|2|18|0|0.8050081634067966|0.5062054129604519|1.9625294531412365|-1.6282507746664778|1|0|False|1|1
64022|3-(2-oxopropyl)quinazolin-4-one|CC(=O)Cn1cnc2ccccc2c1=O|15|202.213|0.9854999999999998|51.96|4|0|0.1818181818181818|2|2|2|15|0|0.7291510192114915|0.4422156267015442|1.892862789133588|-1.1964470993217733|1|0|False|1|1
64023|3-(2-ethylphenyl)quinazolin-4-one|CCc1ccccc1-n1cnc2ccccc2c1=O|19|250.301|2.948100000000001|34.89|3|0|0.125|2|3|3|19|0|0.7005470996178169|0.4099052285885912|1.850826565902139|-0.9812233103373156|1|0|False|1|1
64024|3-(3-chlorophenyl)-1-[2-(dimethylamino)acetyl]-2H-quinazolin-4-one;hydrochloride|CN(C)CC(=O)N1CN(c2cccc(Cl)c2)C(=O)c2ccccc21|24|343.8140000000001|2.852500000000001|43.86000000000001|3|0|0.2222222222222222|3|3|2|24|0|0.8604064080013291|0.470652998200922|2.360517534185197|-1.3955806884796582|1|0|False|1|1
64025|3-(3-chlorophenyl)-1-[2-(dimethylamino)acetyl]-2H-quinazolin-4-one|CN(C)CC(=O)N1CN(c2cccc(Cl)c2)C(=O)c2ccccc21|24|343.8140000000001|2.852500000000001|43.86000000000001|3|0|0.2222222222222222|3|3|2|24|0|0.8604064080013291|0.470652998200922|2.360517534185197|-1.3955806884796582|1|0|False|1|1
64026|3-(4-hydroxy-3,5-dimethylphenyl)-2-methylquinazolin-4-one|Cc1cc(-n2c(C)nc3ccccc3c2=O)cc(C)c1O|21|280.32700000000006|3.0165600000000024|55.120000000000005|4|1|0.1764705882352941|1|3|3|21|0|0.7451571076459033|0.6130967779449649|2.0409674931112143|-0.9294310971714096|1|0|False|1|1
64027|3-(furan-2-ylmethyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1Cc1ccco1|18|240.262|2.3462200000000006|48.03|4|0|0.1428571428571428|2|3|3|18|0|0.6904150112793268|0.5081049074279873|1.9072748934475368|-1.7654549453433943|1|0|False|1|1
64029|(2-chloro-6,7-dimethoxyquinazolin-4-yl)hydrazine;hydrate|COc1cc2nc(Cl)nc(NN)c2cc1OC|17|254.677|1.5859999999999996|82.29|6|2|0.2|3|2|2|17|0|0.4917003505560058|0.6302100292586379|2.2045647815132234|-0.8023885724527587|1|0|False|1|1
64030|(2-chloro-6,7-dimethoxyquinazolin-4-yl)hydrazine|COc1cc2nc(Cl)nc(NN)c2cc1OC|17|254.677|1.5859999999999996|82.29|6|2|0.2|3|2|2|17|0|0.4917003505560058|0.6302100292586379|2.2045647815132234|-0.8023885724527587|1|0|False|1|1
64031|6-fluoro-3-(4-methoxyphenyl)-2-methylquinazolin-4-one|COc1ccc(-n2c(C)nc3ccc(F)cc3c2=O)cc1|21|284.29|2.841820000000001|44.120000000000005|4|0|0.125|2|3|3|21|0|0.726537767843519|0.5241835512877787|1.8342451849693264|-1.6016703576509808|1|0|False|1|1
64032|3-[(4-hydroxypiperazin-1-yl)methyl]quinazolin-4-one;dihydrochloride|O=c1c2ccccc2ncn1CN1CCN(O)CC1|19|260.297|0.3608|61.60000000000001|6|1|0.3846153846153846|2|3|2|19|0|0.8445382731340024|0.5546567530479609|2.4117317407273138|-1.093789589003937|1|0|False|1|1
64033|3-[(4-hydroxypiperazin-1-yl)methyl]quinazolin-4-one|O=c1c2ccccc2ncn1CN1CCN(O)CC1|19|260.297|0.3608|61.60000000000001|6|1|0.3846153846153846|2|3|2|19|0|0.8445382731340024|0.5546567530479609|2.4117317407273138|-1.093789589003937|1|0|False|1|1
64034|3-phenyl-2-(3,3,3-trifluoro-2-oxopropyl)quinazolin-4-one|O=C(Cc1nc2ccccc2c(=O)n1-c1ccccc1)C(F)(F)F|24|332.281|3.059600000000001|51.96|4|0|0.1176470588235294|3|3|3|24|0|0.740634355790726|0.6213954207983482|2.161521437744325|-1.1178896554219084|1|0|False|1|1
64035|2-methylsulfanyl-3-phenylquinazolin-4-one|CSc1nc2ccccc2c(=O)n1-c1ccccc1|19|268.341|3.107600000000001|34.89|4|0|0.0666666666666666|2|3|3|19|0|0.5288981411624543|0.4859947225084932|1.741867405062978|-1.5906148728310314|1|0|False|1|1
64036|2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxylic acid|Cc1ccccc1-n1c(C)nc2cc(C(=O)O)ccc2c1=O|22|294.31000000000006|2.7007400000000006|72.19|4|1|0.1176470588235294|2|3|3|22|0|0.7884330454197851|0.6934314225104611|1.934317052016516|-1.0981485256372046|1|0|False|1|1
64037|3-[3-(1H-benzimidazol-2-yl)phenyl]-6-bromo-2-phenylquinazolin-4-one|O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1-c1cccc(-c2nc3ccccc3[nH]2)c1|33|493.36400000000015|6.358500000000004|63.57|4|1|0.0|3|6|6|33|0|0.3122325782930779|0.4931148830140157|2.2574748281102544|-1.1536152915264852|0|1|False|1|1
64038|2-ethyl-3-[2-(ethylamino)ethyl]quinazolin-4-one|CCNCCn1c(CC)nc2ccccc2c1=O|18|245.326|1.5683999999999998|46.92|4|1|0.4285714285714285|5|2|2|18|0|0.8133307751505271|0.6349207450005551|2.033809996127662|-1.5530291922831445|1|0|False|1|1
64040|6-(difluoromethylsulfanyl)-1-methyl-4-phenylquinazolin-2-one|Cn1c(=O)nc(-c2ccccc2)c2cc(SC(F)F)ccc21|22|318.348|3.915200000000002|34.89|4|0|0.125|3|3|3|22|0|0.6867132408802388|0.5558341213886873|2.347222612769883|-1.457460101968482|1|0|False|1|1
64042|3-(3-methyl-1,2-oxazol-5-yl)-2-phenylquinazolin-4-one|Cc1cc(-n2c(-c3ccccc3)nc3ccccc3c2=O)on1|23|303.3210000000001|3.349120000000002|60.92|5|0|0.0555555555555555|2|4|4|23|0|0.5695351696554002|0.5314120110478159|2.2595172701035686|-1.1234240296542872|1|0|False|1|1
64043|3-[(2-phenyl-1H-indol-3-yl)methyl]quinazolin-4-one|O=c1c2ccccc2ncn1Cc1c(-c2ccccc2)[nH]c2ccccc12|27|351.40900000000005|4.593100000000002|50.68|3|1|0.0434782608695652|3|5|5|27|0|0.5166399030194304|0.4733257717030581|2.060255769530329|-0.7297125016901851|1|0|False|1|1
64044|6,8-dibromo-3-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1Cc1nnc(-c2ccc(O)cc2)o1|27|492.1270000000002|4.033820000000002|94.04|7|1|0.1111111111111111|3|4|4|27|0|0.464531219824676|0.6471688490336487|2.5548071359270903|-1.3412589263490224|1|1|False|1|1
64045|6,8-dibromo-3-[5-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one|Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1nnc(SCC(O)CNc2ccc(Cl)cc2)s1|32|617.7760000000002|5.289120000000002|92.93|9|2|0.2|7|4|4|32|2|0.2724901993505499|0.517253392287869|3.29322019793068|-1.6145189341458628|0|1|False|1|1
64046|3-[2-(2-phenylphenoxy)ethyl]quinazolin-4-one|O=c1c2ccccc2ncn1CCOc1ccccc1-c1ccccc1|26|342.398|4.142500000000003|44.120000000000005|4|0|0.0909090909090909|5|4|4|26|0|0.5473509728162042|0.5793419142598144|1.833609509443681|-1.0350844630279423|1|0|False|1|1
64047|2-ethyl-7-methyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|CCc1nc2cc(C)ccc2c(=O)n1-c1cc(C)no1|20|269.304|2.5529400000000004|60.92|5|0|0.2666666666666666|2|3|3|20|0|0.7169755017942131|0.5743180903752648|2.579260575611217|-1.5879985467855304|1|0|False|1|1
64049|2-methyl-3-pyridin-2-ylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccn1|18|237.262|2.08912|47.78|4|0|0.0714285714285714|1|3|3|18|0|0.6507418031861009|0.4694158382233697|1.8939825857552288|-1.6134254383209223|1|0|False|1|1
64050|2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-2,3-dihydroquinazolin-4-one;hydrochloride|CCN(CC)CCN1c2ccccc2C(=O)NC1c1ccc(Cl)cc1|25|357.8850000000001|3.9304000000000032|35.58|3|1|0.35|6|3|2|25|2|0.8503793147332445|0.5904529206881171|2.7528871348316457|-1.100347670178864|1|0|False|1|1
64051|2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-2,3-dihydroquinazolin-4-one|CCN(CC)CCN1c2ccccc2C(=O)NC1c1ccc(Cl)cc1|25|357.8850000000001|3.9304000000000032|35.58|3|1|0.35|6|3|2|25|2|0.8503793147332445|0.5904529206881171|2.7528871348316457|-1.100347670178864|1|0|False|1|1
64052|6-iodo-2-methyl-3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1c(C)nc2ccc(I)cc2c1=O|20|376.1970000000001|3.607140000000003|34.89|3|0|0.125|1|3|3|20|0|0.6086267544250389|0.4352023759459018|2.07275837780902|-1.7051967254390803|1|0|False|1|1
64056|3-(2-methylphenyl)quinazolin-4-one|Cc1ccccc1-n1cnc2ccccc2c1=O|18|236.274|2.6941200000000007|34.89|3|0|0.0666666666666666|1|3|3|18|0|0.6507660868500093|0.3752214102666981|1.7476527040984244|-1.1513778682647555|1|0|False|1|1
64058|3-(2,6-dichlorophenyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1c(Cl)cccc1Cl|20|305.164|4.000920000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.6808472491641419|0.4067505892821207|1.9637149712156123|-1.14054078760158|1|0|False|1|1
64059|3-(4-hydroxy-3,5-dimethylphenyl)quinazolin-4-one|Cc1cc(-n2cnc3ccccc3c2=O)cc(C)c1O|20|266.3|2.7081400000000007|55.120000000000005|4|1|0.125|1|3|3|20|0|0.7364434156398276|0.6022280118192187|2.075344641545284|-0.8233423188060799|1|0|False|1|1
64060|2-(methoxymethyl)-3-(2-methylphenyl)quinazolin-4-one|COCc1nc2ccccc2c(=O)n1-c1ccccc1C|21|280.32700000000006|2.840520000000001|44.12|4|0|0.1764705882352941|3|3|3|21|0|0.7407162504667197|0.5637168536667675|1.908599774278324|-1.2119004598608378|1|0|False|1|1
64061|7-butoxy-3-[4-(diethylamino)butyl]quinazolin-4-one;oxalic acid|CCCCOc1ccc2c(=O)n(CCCCN(CC)CC)cnc2c1|25|345.487|3.697400000000002|47.36|5|0|0.6|11|2|2|25|0|0.5827428189852347|0.4707001269289444|2.1885660790802177|-1.410841223645344|1|0|False|1|1
64062|7-butoxy-3-[4-(diethylamino)butyl]quinazolin-4-one|CCCCOc1ccc2c(=O)n(CCCCN(CC)CC)cnc2c1|25|345.487|3.697400000000002|47.36|5|0|0.6|11|2|2|25|0|0.5827428189852347|0.4707001269289444|2.1885660790802177|-1.410841223645344|1|0|False|1|1
64063|6,8-dichloro-3-(4-chloro-2,5-dimethoxyphenyl)-2-methylquinazolin-4-one|COc1cc(-n2c(C)nc3c(Cl)cc(Cl)cc3c2=O)c(OC)cc1Cl|25|399.6610000000002|4.671520000000003|53.35000000000001|5|0|0.1764705882352941|3|3|3|25|0|0.6419630485622929|0.6894693514997605|2.3614702407015287|-1.2349036831737323|1|0|False|1|1
64064|2-(fluoromethyl)-3-phenylquinazolin-4-one|O=c1c2ccccc2nc(CF)n1-c1ccccc1|19|254.264|2.855200000000001|34.89|3|0|0.0666666666666666|2|3|3|19|0|0.7044656642849272|0.4113518889594917|1.8922265659021384|-1.213708043006147|1|0|False|1|1
64065|3-(2-chlorophenyl)-6-fluoro-2-methylquinazolin-4-one|Cc1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl|20|288.70899999999995|3.486620000000002|34.89|3|0|0.0666666666666666|1|3|3|20|0|0.686909904089823|0.3991324480699678|1.931868817369459|-1.8237452512245809|1|0|False|1|1
64066|3-(3-chloro-2-methylphenyl)-2-(fluoromethyl)quinazolin-4-one|Cc1c(Cl)cccc1-n1c(CF)nc2ccccc2c1=O|21|302.73600000000005|3.817020000000002|34.89|3|0|0.125|2|3|3|21|0|0.721137470710128|0.4356160190209101|2.141510113261374|-1.406716583969838|1|0|False|1|1
64067|3-(5-butyl-1,3,4-thiadiazol-2-yl)-2-phenylquinazolin-4-one|CCCCc1nnc(-n2c(-c3ccccc3)nc3ccccc3c2=O)s1|26|362.45800000000014|4.246800000000004|60.67|6|0|0.2|5|4|4|26|0|0.5324921294345993|0.6158781247613102|2.2072954813664936|-1.3142894657679078|1|0|False|1|1
64068|3-(2-methylphenyl)-2-(2-oxo-2-pyridin-2-ylethyl)quinazolin-4-one|Cc1ccccc1-n1c(CC(=O)c2ccccn2)nc2ccccc2c1=O|27|355.3970000000001|3.514520000000002|64.85|5|0|0.0909090909090909|4|4|4|27|0|0.5255607361183403|0.6439642235111145|2.146277441127962|-1.240328846890578|1|0|False|1|1
64069|3-[[(2,2-diethoxyethylamino)methylamino]methyl]quinazolin-4-one;dihydrochloride|CCOC(CNCNCn1cnc2ccccc2c1=O)OCC|23|320.39300000000014|0.8897999999999999|77.41000000000001|7|2|0.5|10|2|2|23|0|0.5000110211187467|0.4953958907545679|2.8051733394074|-0.7081834698220737|1|0|False|1|1
64070|3-[[(2,2-diethoxyethylamino)methylamino]methyl]quinazolin-4-one|CCOC(CNCNCn1cnc2ccccc2c1=O)OCC|23|320.39300000000014|0.8897999999999999|77.41000000000001|7|2|0.5|10|2|2|23|0|0.5000110211187467|0.4953958907545679|2.8051733394074|-0.7081834698220737|1|0|False|1|1
64071|6-bromo-3-[2-(dimethylamino)ethyl]-2-ethylquinazolin-4-one|CCc1nc2ccc(Br)cc2c(=O)n1CCN(C)C|19|324.2220000000001|2.2829999999999995|38.13|4|0|0.4285714285714285|4|2|2|19|0|0.8660011694569404|0.5414519293436819|2.185989180210907|-1.7831657575435582|1|0|False|1|1
64073|2-phenyl-3-[2-phenyl-1-[1-(piperidin-1-ylmethyl)benzimidazol-2-yl]ethyl]quinazolin-4-one|O=c1c2ccccc2nc(-c2ccccc2)n1C(Cc1ccccc1)c1nc2ccccc2n1CN1CCCCC1|41|539.6830000000002|6.688700000000007|55.95|6|0|0.2285714285714285|7|7|6|41|2|0.2268709936402893|0.4203914663191452|3.0098308343375706|-0.9655991307107684|0|1|False|1|1
64074|2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6,8-dibromo-3-(2-methoxyphenyl)quinazolin-4-one|COc1ccccc1-n1c(CSc2nc3ccccc3s2)nc2c(Br)cc(Br)cc2c1=O|32|589.3340000000001|6.821300000000003|57.01|7|0|0.0869565217391304|5|5|5|32|0|0.2108128826165778|0.4518666500090301|2.549095019987909|-1.6318723219023537|0|1|False|1|1
64075|2-chloro-N-(2-chlorophenyl)imino-N'-(2-methyl-4-oxoquinazolin-3-yl)benzenecarboximidamide|Cc1nc2ccccc2c(=O)n1N=C(N=Nc1ccccc1Cl)c1ccccc1Cl|30|436.302|6.005520000000003|71.97|5|0|0.0454545454545454|3|4|4|30|0|0.2243369649864534|0.6523459624656032|2.742307485332109|-1.1263374859053203|0|1|True|1|1
64076|6-bromo-3-[5-[2-hydroxy-3-(2-methylanilino)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one|Cc1ccccc1NCC(O)CSc1nnc(-n2c(C)nc3ccc(Br)cc3c2=O)s1|31|518.4620000000002|4.181640000000003|92.93|9|2|0.238095238095238|7|4|4|31|2|0.3548054615728376|0.5495003857182371|3.095543138158119|-1.7682085443938071|0|1|False|1|1
64078|3-[4-bromo-2-(trifluoromethyl)phenyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1C(F)(F)F|23|383.167|4.4754200000000015|34.89|3|0|0.125|1|3|3|23|0|0.6214888935993536|0.4381898481661186|2.1522716411057026|-1.3363173385486349|1|0|False|1|1
64082|1-(3-morpholin-4-ylpropanoyl)-3-phenyl-2H-quinazolin-4-one;hydrochloride|O=C1c2ccccc2N(C(=O)CCN2CCOCC2)CN1c1ccccc1|27|365.4330000000001|2.3598|53.09000000000001|4|0|0.3333333333333333|4|4|2|27|0|0.8347260579790007|0.6134721300749254|2.308391005654963|-1.293082533509963|1|0|False|1|1
64083|1-(3-morpholin-4-ylpropanoyl)-3-phenyl-2H-quinazolin-4-one|O=C1c2ccccc2N(C(=O)CCN2CCOCC2)CN1c1ccccc1|27|365.4330000000001|2.3598|53.09000000000001|4|0|0.3333333333333333|4|4|2|27|0|0.8347260579790007|0.6134721300749254|2.308391005654963|-1.293082533509963|1|0|False|1|1
64084|3-(3-chlorophenyl)-1-[2-(diethylamino)acetyl]-2H-quinazolin-4-one;hydrochloride|CCN(CC)CC(=O)N1CN(c2cccc(Cl)c2)C(=O)c2ccccc21|26|371.8680000000001|3.6327000000000025|43.86000000000001|3|0|0.3|5|3|2|26|0|0.8056478350311789|0.523960237747672|2.414917160696538|-1.4629871028561467|1|0|False|1|1
64085|3-(3-chlorophenyl)-1-[2-(diethylamino)acetyl]-2H-quinazolin-4-one|CCN(CC)CC(=O)N1CN(c2cccc(Cl)c2)C(=O)c2ccccc21|26|371.8680000000001|3.6327000000000025|43.86000000000001|3|0|0.3|5|3|2|26|0|0.8056478350311789|0.523960237747672|2.414917160696538|-1.4629871028561467|1|0|False|1|1
64086|3-(4-hydroxy-3,5-dimethylphenyl)-2-propylquinazolin-4-one|CCCc1nc2ccccc2c(=O)n1-c1cc(C)c(O)c(C)c1|23|308.38100000000003|3.6606400000000026|55.120000000000005|4|1|0.2631578947368421|3|3|3|23|0|0.8030845585354195|0.7353370388892939|2.124956840281527|-0.9406983822870262|1|0|False|1|1
64087|7-butoxy-3-[2-(diethylamino)ethyl]quinazolin-4-one;oxalic acid|CCCCOc1ccc2c(=O)n(CCN(CC)CC)cnc2c1|23|317.433|2.917200000000001|47.36|5|0|0.5555555555555556|9|2|2|23|0|0.6672612454933713|0.5265351582460381|2.1561655717904014|-1.4001928812489393|1|0|False|1|1
64088|7-butoxy-3-[2-(diethylamino)ethyl]quinazolin-4-one|CCCCOc1ccc2c(=O)n(CCN(CC)CC)cnc2c1|23|317.433|2.917200000000001|47.36|5|0|0.5555555555555556|9|2|2|23|0|0.6672612454933713|0.5265351582460381|2.1561655717904014|-1.4001928812489393|1|0|False|1|1
64089|3-[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-6-iodo-2-methylquinazolin-4-one|Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(N=Cc2cccc([N+](=O)[O-])c2O)cc1|31|526.2900000000002|4.663120000000004|110.62|7|1|0.0454545454545454|4|4|4|31|0|0.1800538618718983|0.6576350525819026|2.6666580802602216|-1.813960431357181|0|1|False|1|1
64090|3-(4-ethoxyphenyl)-2-ethyl-6-fluoroquinazolin-4-one|CCOc1ccc(-n2c(CC)nc3ccc(F)cc3c2=O)cc1|23|312.34400000000005|3.4859000000000018|44.120000000000005|4|0|0.2222222222222222|4|3|3|23|0|0.7405535704482544|0.6175648883216592|1.951606755222354|-1.8102171822783748|1|0|False|1|1
64091|3-[(dimethylamino)methyl]quinazolin-4-one;dihydrochloride|CN(C)Cn1cnc2ccccc2c1=O|15|203.245|0.9156|38.13|4|0|0.2727272727272727|2|2|2|15|0|0.7279720505909456|0.4084602824230409|2.125811140781938|-1.2617508480679065|1|0|False|1|1
64092|3-[(dimethylamino)methyl]quinazolin-4-one|CN(C)Cn1cnc2ccccc2c1=O|15|203.245|0.9156|38.13|4|0|0.2727272727272727|2|2|2|15|0|0.7279720505909456|0.4084602824230409|2.125811140781938|-1.2617508480679065|1|0|False|1|1
64093|6-bromo-2-[(4-nitrophenyl)methoxy]-3-(1,3-thiazol-2-yl)quinazolin-4-one|O=c1c2cc(Br)ccc2nc(OCc2ccc([N+](=O)[O-])cc2)n1-c1nccs1|28|459.2810000000001|4.091900000000002|100.15|8|0|0.0555555555555555|5|4|4|28|0|0.3293138799347828|0.5055202801496231|2.544128313893431|-1.5824320417939222|1|1|False|1|1
64094|3-[2-(2,5-dihydroxyphenyl)ethyl]-8-iodo-2-phenylquinazolin-4-one|O=c1c2cccc(I)c2nc(-c2ccccc2)n1CCc1cc(O)ccc1O|28|484.2930000000002|4.3220000000000045|75.35000000000001|5|2|0.0909090909090909|4|4|4|28|0|0.3344023326354971|0.845096149353853|2.4121225446626635|-0.4613796758395428|1|1|False|1|1
64095|6,8-dibromo-3-(2-methoxyphenyl)-2-(propylsulfanylmethyl)quinazolin-4-one|CCCSCc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1OC|26|498.2400000000002|5.562500000000004|44.120000000000005|5|0|0.2631578947368421|6|3|3|26|0|0.4177939571980795|0.7409218577219574|2.5214111543740927|-1.256498842240627|0|0|False|1|1
64097|7-chloro-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)quinazolin-4-one|Cc1cc(-n2c(C)nc3cc(Cl)ccc3c2=O)on1|19|275.69500000000005|2.6439400000000006|60.92|5|0|0.1538461538461538|1|3|3|19|0|0.6848746881916937|0.5388545791094277|2.5603804384446924|-1.6244234823140844|1|0|False|1|1
64098|2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-3-(2-methylphenyl)quinazolin-4-one|C=CCc1ccc(OCc2nc3ccccc3c(=O)n2-c2ccccc2C)c(OC)c1|31|412.48900000000015|5.010220000000005|53.35|5|0|0.1538461538461538|7|4|4|31|0|0.4005254847227795|0.6704682500615671|2.228590306886753|-0.7577109037422676|0|1|False|1|1
64099|7-chloro-1-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydroquinazolin-4-one;hydrochloride|CN(C)CCN1c2cc(Cl)ccc2C(=O)NC1c1ccccc1|23|329.8310000000001|3.1502000000000017|35.58|3|1|0.2777777777777778|4|3|2|23|2|0.935640980743368|0.5542850941035712|2.7473910095736667|-1.0063446723407652|1|0|False|1|1
64100|7-chloro-1-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydroquinazolin-4-one|CN(C)CCN1c2cc(Cl)ccc2C(=O)NC1c1ccccc1|23|329.8310000000001|3.1502000000000017|35.58|3|1|0.2777777777777778|4|3|2|23|2|0.935640980743368|0.5542850941035712|2.7473910095736667|-1.0063446723407652|1|0|False|1|1
64101|oxalic acid;2-propyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one|CCCc1nc2ccccc2c(=O)n1CC#CCN1CCCC1|23|309.4130000000001|2.448200000000001|38.13|4|0|0.4736842105263157|4|3|2|23|0|0.814342190206279|0.534832940534793|2.353321862526073|-1.306255900007639|1|0|False|1|1
64102|2-propyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)quinazolin-4-one|CCCc1nc2ccccc2c(=O)n1CC#CCN1CCCC1|23|309.4130000000001|2.448200000000001|38.13|4|0|0.4736842105263157|4|3|2|23|0|0.814342190206279|0.534832940534793|2.353321862526073|-1.306255900007639|1|0|False|1|1
64103|2-methyl-3-[[5-(3-methylanilino)-1,3,4-oxadiazol-2-yl]methyl]quinazolin-4-one|Cc1cccc(Nc2nnc(Cn3c(C)nc4ccccc4c3=O)o2)c1|26|347.3780000000001|3.1882400000000013|85.84|7|1|0.1578947368421052|4|4|4|26|0|0.6100723850262384|0.6366631520949255|2.2816916433098147|-2.007430887114254|1|0|False|1|1
64104|2-ethyl-6-fluoro-3-(2-methylphenyl)quinazolin-4-one|CCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1C|21|282.31800000000004|3.395620000000002|34.89|3|0|0.1764705882352941|2|3|3|21|0|0.7217894828957335|0.4256337168299833|1.9449041158689369|-1.7986984882636006|1|0|False|1|1
64105|3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]quinazolin-4-one;dihydrochloride|Cc1ccccc1N1CCN(Cn2cnc3ccccc3c2=O)CC1|25|334.4230000000002|2.4846200000000005|41.370000000000005|5|0|0.3|3|4|3|25|0|0.7378757142634749|0.6059789317447448|2.033273996977485|-1.5444187202217052|1|0|False|1|1
64106|3-[[4-(2-methylphenyl)piperazin-1-yl]methyl]quinazolin-4-one|Cc1ccccc1N1CCN(Cn2cnc3ccccc3c2=O)CC1|25|334.4230000000002|2.4846200000000005|41.370000000000005|5|0|0.3|3|4|3|25|0|0.7378757142634749|0.6059789317447448|2.033273996977485|-1.5444187202217052|1|0|False|1|1
64107|8-chloro-1,3-dimethyl-7H-purine-2,6-dione;1-[2-(dimethylamino)ethyl]-2-pyridin-2-yl-2,3-dihydroquinazolin-4-one|CN(C)CCN1c2ccccc2C(=O)NC1c1ccccn1|22|296.374|1.8918|48.47|4|1|0.2941176470588235|4|3|2|22|2|0.9358595844725108|0.6639168032881395|2.889189065468754|-1.0330735913883458|1|0|False|1|1
64108|3-[[(4-methylanilino)methylamino]methyl]quinazolin-4-one;dihydrochloride|Cc1ccc(NCNCn2cnc3ccccc3c2=O)cc1|22|294.35800000000006|2.32162|58.95|5|2|0.1764705882352941|5|3|3|22|0|0.559903668473618|0.8246044332943031|2.2711610975713725|-1.0605083760782543|1|0|False|1|1
64109|3-[[(4-methylanilino)methylamino]methyl]quinazolin-4-one|Cc1ccc(NCNCn2cnc3ccccc3c2=O)cc1|22|294.35800000000006|2.32162|58.95|5|2|0.1764705882352941|5|3|3|22|0|0.559903668473618|0.8246044332943031|2.2711610975713725|-1.0605083760782543|1|0|False|1|1
64111|3-[2-[1-[(dimethylamino)methyl]benzimidazol-2-yl]phenyl]-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1-c1ccccc1-c1nc2ccccc2n1CN(C)C|31|409.4930000000001|4.229920000000004|55.95|6|0|0.16|4|5|5|31|0|0.4457639739137354|0.5041672538671863|2.4267707736110395|-0.9395181292901484|1|1|False|1|1
64112|3-(2,3-dihydroxypropyl)-2-methylquinazolin-4-one|Cc1nc2ccccc2c(=O)n1CC(O)CO|17|234.255|0.0581199999999999|75.35000000000001|5|2|0.3333333333333333|3|2|2|17|2|0.7870010107925555|0.63897188404102|2.484286837702632|-0.8778282708432706|1|0|False|1|1
64113|2-benzhydryloxy-N,N-dimethylethanamine;2-methyl-3-(2-methylphenyl)quinazolin-4-one;hydrochloride|CN(C)CCOC(c1ccccc1)c1ccccc1|19|255.361|3.3542000000000023|12.47|2|0|0.2941176470588235|6|2|2|19|0|0.784550440095116|0.2867758541830889|1.815224328139904|-0.5220783099457842|1|0|False|1|1
64115|1,3,7,8-tetramethylpurine-2,6-dione|Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C|15|208.221|-0.72088|61.82|6|0|0.4444444444444444|0|2|2|15|0|0.5736555319959747|0.3840864149256078|2.372838444247704|-1.2758612204339268|1|0|False|1|1
64116|1,3,7-trimethyl-8-propoxypurine-2,6-dione|CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C|18|252.274|-0.2405000000000006|71.05000000000001|7|0|0.5454545454545454|3|2|2|18|0|0.755533832657169|0.4439984751781504|2.523354849068838|-1.1541574837351614|1|0|False|1|1
64118|1,3,7-trimethyl-8-(methylamino)purine-2,6-dione|CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C|16|223.236|-0.9875999999999998|73.85|7|1|0.4444444444444444|1|2|2|16|0|0.6735169112293481|0.436889829280844|2.5404275962274525|-1.0689394807261188|1|0|False|1|1
64124|8-ethylsulfanyl-1,3,7-trimethylpurine-2,6-dione|CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C|17|254.315|0.0826999999999995|61.82|7|0|0.5|2|2|2|17|0|0.7122165096523134|0.4082658697369566|2.4736973510713263|-1.9024160274140527|1|0|False|1|1
64125|1,3,7-trimethyl-8-prop-2-enoxypurine-2,6-dione|C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C|18|250.258|-0.4645000000000003|71.05000000000001|7|0|0.3636363636363636|3|2|2|18|0|0.6907683847851837|0.4408844012149476|2.7155221567611463|-0.9943993339256612|1|0|False|1|1
64127|8-bromo-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(Br)n2C)n(C)c1=O|15|273.09000000000003|-0.2668000000000003|61.82|6|0|0.375|0|2|2|15|0|0.6208469983162627|0.4149097027813804|2.560141402827586|-1.1447924427635934|1|0|False|1|1
64128|3-(3,7-dimethyl-2,6-dioxopurin-8-yl)propanamide|Cn1c(CCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C|18|251.246|-1.6217999999999992|115.76999999999998|6|2|0.4|3|2|2|18|0|0.6813767942102451|0.5548696075136224|2.512892349068838|-1.5355615241725222|1|0|False|1|1
64129|8-amino-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O|15|209.209|-1.4471|87.84|7|1|0.375|0|2|2|15|0|0.5748051570509|0.4072292569908575|2.492266846614568|-0.93185662242984|1|0|False|1|1
64130|8-chloro-7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;nitric acid|Cn1c(=O)c2c(nc(Cl)n2CO)n(C)c1=O|16|244.638|-0.9631000000000004|82.04999999999998|7|1|0.375|1|2|2|16|0|0.6551455272052232|0.4463712035826369|2.655205618205475|-1.309311273745619|1|0|False|1|1
64131|8-chloro-7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(Cl)n2CO)n(C)c1=O|16|244.638|-0.9631000000000004|82.04999999999998|7|1|0.375|1|2|2|16|0|0.6551455272052232|0.4463712035826369|2.655205618205475|-1.309311273745619|1|0|False|1|1
64132|8-chloro-7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;nitrous acid|Cn1c(=O)c2c(nc(Cl)n2CO)n(C)c1=O|16|244.638|-0.9631000000000004|82.04999999999998|7|1|0.375|1|2|2|16|0|0.6551455272052232|0.4463712035826369|2.655205618205475|-1.309311273745619|1|0|False|1|1
64133|7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;nitric acid|Cn1c(=O)c2c(ncn2CO)n(C)c1=O|15|210.193|-1.6165000000000005|82.04999999999998|7|1|0.375|1|2|2|15|0|0.6131648212171065|0.4265181994719884|2.5587477341885307|-1.0069746183736068|1|0|False|1|1
64134|7-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CO)n(C)c1=O|15|210.193|-1.6165000000000005|82.04999999999998|7|1|0.375|1|2|2|15|0|0.6131648212171065|0.4265181994719884|2.5587477341885307|-1.0069746183736068|1|0|False|1|1
64135|8-[2-(2,2-dichloroethylidene)hydrazinyl]-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(NN=CC(Cl)Cl)n2C)n(C)c1=O|20|319.1520000000001|0.1720999999999999|86.21000000000001|8|1|0.4|3|2|2|20|0|0.4964088038541535|0.5010416580657562|3.139138436900872|-1.225139528018345|1|0|False|1|1
64137|8-(benzylamino)-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(NCc3ccccc3)n2C)n(C)c1=O|22|299.33400000000006|0.5828|73.85|7|1|0.2666666666666666|3|3|3|22|0|0.7676769998803102|0.6253846933082443|2.1881783382712463|-1.348925826750141|1|0|False|1|1
64138|8-(dibenzylamino)-1,3,7-trimethylpurine-2,6-dione|Cn1c(=O)c2c(nc(N(Cc3ccccc3)Cc3ccccc3)n2C)n(C)c1=O|29|389.4590000000001|2.1775|65.06|7|0|0.2272727272727272|5|4|4|29|0|0.5248234374914422|0.5577174302082052|2.358503758294209|-0.9231844145902448|1|0|False|1|1
64139|(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one|O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1|21|315.67799999999994|4.073100000000001|38.33|2|1|0.3571428571428571|0|3|1|21|2|0.7328090954055055|0.2532354094918868|3.5657078249547665|0.0666664778873714|1|0|False|1|1
64141|7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrate|CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23|26|361.3730000000001|1.5439999999999998|75.00999999999999|6|1|0.4444444444444444|2|4|2|26|2|0.8747398264671755|0.643644820638366|3.097642175767634|-0.2117955617796268|1|0|False|1|1
64146|N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;hydrochloride|CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12|22|291.438|4.877300000000004|3.24|1|0|0.3333333333333333|4|2|2|22|0|0.7258618266744273|0.3553907801656509|2.536441471330676|-0.0349701763744362|1|0|False|1|1
64155|5,7-diphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol|OC1C2(c3ccccc3)CN3CN(C2)CC1(c1ccccc1)C3|23|306.409|1.8256000000000003|26.71|3|1|0.4|2|6|2|23|0|0.9168091744933162|0.4369404353238901|3.9663663400635256|0.3548341239787566|1|0|False|1|1
64175|11-(1-adamantyl)-10,12-dihydro-5H-benzo[d][2]benzazocine|c1ccc2c(c1)Cc1ccccc1CN(C13CC4CC(CC(C4)C1)C3)C2|26|343.5140000000002|5.561800000000005|3.24|1|0|0.52|1|7|2|26|0|0.6548701618428215|0.3063533415637747|3.6729246433963736|-0.0446883433323846|0|0|False|1|1
64179|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)adamantane-1-carboxamide|Cc1c(NC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C|27|365.477|3.6393200000000014|56.03|4|1|0.5454545454545454|3|6|2|27|0|0.9027812785960828|0.7094853839437352|3.5489038099995813|-1.275769273716252|1|0|False|1|1
64189|2-(1-adamantyl)-1H-benzimidazole|c1ccc2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2c1|19|252.361|4.030700000000003|28.68|1|1|0.5882352941176471|1|6|2|19|0|0.8152135291086364|0.2707961792307591|3.57518392928532|-0.3800833237571737|1|0|False|1|1
64196|N-(1-adamantyl)pyridine-3-carboxamide|O=C(NC12CC3CC(CC(C3)C1)C2)c1cccnc1|19|256.349|2.7802000000000007|41.99|2|1|0.625|2|5|1|19|0|0.8837325657011701|0.2707449001791528|3.40561977370406|-1.112446212831158|1|0|False|1|1
64197|N-(1-adamantylmethyl)pyridine-3-carboxamide|O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccnc1|20|270.376|3.027800000000002|41.99|2|1|0.6470588235294118|3|5|1|20|0|0.9169937377908384|0.2975209849970429|3.4118098561539565|-0.9228518228204552|1|0|False|1|1
64287|5-(1-adamantyl)-6-methylpyrimidine-2,4-diamine|Cc1nc(N)nc(N)c1C12CC3CC(CC(C3)C1)C2|19|258.369|2.4172200000000004|77.82|4|2|0.7333333333333333|1|5|1|19|0|0.8105669235600671|0.404677681495018|3.9068356161949023|-0.1091283661905263|1|0|False|1|1
64299|sodium;1-(1-adamantyl)-3-[4-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea|CC1(C)C(=O)N(CCc2ccc(S(=O)(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)C(=O)c2ccccc21|39|549.6930000000004|4.146000000000004|112.65|5|2|0.5|6|7|2|39|0|0.5260669585324746|0.8383711305736178|3.866297278512578|-0.7108257712625435|0|1|False|1|1
64300|1-(1-adamantyl)-3-[4-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea|CC1(C)C(=O)N(CCc2ccc(S(=O)(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)C(=O)c2ccccc21|39|549.6930000000004|4.146000000000004|112.65|5|2|0.5|6|7|2|39|0|0.5260669585324746|0.8383711305736178|3.866297278512578|-0.7108257712625435|0|1|False|1|1
64301|sodium;1-(1-adamantyl)-3-[4-[2-(7-bromo-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea|CC1(C)C(=O)N(CCc2ccc(S(=O)(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)C(=O)c2cc(Br)ccc21|40|628.5890000000004|4.908500000000004|112.65|5|2|0.5|6|7|2|40|0|0.4420495934819985|0.7884476496345452|3.984398448678114|-0.7471418169307551|0|1|False|1|1
64302|1-(1-adamantyl)-3-[4-[2-(7-bromo-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea|CC1(C)C(=O)N(CCc2ccc(S(=O)(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)C(=O)c2cc(Br)ccc21|40|628.5890000000004|4.908500000000004|112.65|5|2|0.5|6|7|2|40|0|0.4420495934819985|0.7884476496345452|3.984398448678114|-0.7471418169307551|0|1|False|1|1
64303|N-[2-[1-adamantyl(ethyl)amino]ethyl]-4-aminobenzamide;hydrochloride|CCN(CCNC(=O)c1ccc(N)cc1)C12CC3CC(CC(C3)C1)C2|25|341.4990000000002|3.2893000000000017|58.36|3|2|0.6666666666666666|6|5|1|25|0|0.7807460785238863|0.470171318409455|3.735938549872668|-0.66789420078358|1|0|False|1|1
64304|N-[2-[1-adamantyl(ethyl)amino]ethyl]-4-aminobenzamide|CCN(CCNC(=O)c1ccc(N)cc1)C12CC3CC(CC(C3)C1)C2|25|341.4990000000002|3.2893000000000017|58.36|3|2|0.6666666666666666|6|5|1|25|0|0.7807460785238863|0.470171318409455|3.735938549872668|-0.66789420078358|1|0|False|1|1
64306|5-(1-adamantyl)-6-methylpyrimidine-2,4-diamine;ethanesulfonic acid|Cc1nc(N)nc(N)c1C12CC3CC(CC(C3)C1)C2|19|258.369|2.4172200000000004|77.82|4|2|0.7333333333333333|1|5|1|19|0|0.8105669235600671|0.404677681495018|3.9068356161949023|-0.1091283661905263|1|0|False|1|1
64315|5-(1-adamantyl)-6-ethylpyrimidine-2,4-diamine;ethanesulfonic acid|CCc1nc(N)nc(N)c1C12CC3CC(CC(C3)C1)C2|20|272.3960000000001|2.6712000000000007|77.82|4|2|0.75|2|5|1|20|0|0.8673116796682209|0.442429180307171|3.9424426839862488|-0.2264937930789499|1|0|False|1|1
64316|5-(1-adamantyl)-6-ethylpyrimidine-2,4-diamine|CCc1nc(N)nc(N)c1C12CC3CC(CC(C3)C1)C2|20|272.3960000000001|2.6712000000000007|77.82|4|2|0.75|2|5|1|20|0|0.8673116796682209|0.442429180307171|3.9424426839862488|-0.2264937930789499|1|0|False|1|1
64321|1-(1-adamantyl)-4-phenylpiperazine;dihydrochloride|c1ccc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1|22|296.458|3.7774000000000014|6.48|2|0|0.7|2|6|1|22|0|0.8193225484095272|0.1351044077975093|3.393514691861805|-0.7014762235342319|1|0|False|1|1
64322|1-(1-adamantyl)-4-phenylpiperazine|c1ccc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1|22|296.458|3.7774000000000014|6.48|2|0|0.7|2|6|1|22|0|0.8193225484095272|0.1351044077975093|3.393514691861805|-0.7014762235342319|1|0|False|1|1
64335|1-(1-adamantyl)-4-benzylpiperazine;dihydrochloride|c1ccc(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1|23|310.48500000000007|3.7730000000000032|6.48|2|0|0.7142857142857143|3|6|1|23|0|0.838270172593856|0.1481056007160006|3.359947738843772|-0.6857223096124826|1|0|False|1|1
64336|1-(1-adamantyl)-4-benzylpiperazine|c1ccc(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1|23|310.48500000000007|3.7730000000000032|6.48|2|0|0.7142857142857143|3|6|1|23|0|0.838270172593856|0.1481056007160006|3.359947738843772|-0.6857223096124826|1|0|False|1|1
64355|N-diphenoxyphosphoryladamantan-1-amine|O=P(NC12CC3CC(CC(C3)C1)C2)(Oc1ccccc1)Oc1ccccc1|27|383.428|5.8109000000000055|47.56|3|1|0.4545454545454545|6|6|2|27|0|0.6395484560536552|0.6498015623437244|3.681216352457124|-0.2479237453452592|0|0|False|1|1
64359|2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]benzoic acid|CC12CC3(C)CC(C)(C1)CC(C(=O)Nc1ccccc1C(=O)O)(C2)C3|25|341.45100000000014|4.710000000000004|66.4|2|2|0.6190476190476191|3|5|1|25|0|0.8364815086972004|0.3607584049127997|3.901342814086716|-0.4172336510673839|1|0|False|1|1
64361|2-[[2-(1-adamantyl)acetyl]amino]benzoic acid|O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1C(=O)O|23|313.39700000000005|3.929800000000002|66.4|2|2|0.5789473684210527|4|5|1|23|0|0.8847926507446974|0.369324910033145|3.3005471915649656|-0.6935477423129912|1|0|False|1|1
64390|1-[4-(1-adamantyloxy)phenyl]piperidine|c1cc(N2CCCCC2)ccc1OC12CC3CC(CC(C3)C1)C2|23|311.4690000000001|5.024500000000005|12.47|2|0|0.7142857142857143|3|6|1|23|0|0.7764835286840837|0.1986394747934602|3.4763738258002954|-0.4691370310449216|0|0|True|1|1
64416|N-[4-(1-adamantyl)phenyl]pyridine-3-carboxamide;hydrochloride|O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cccnc1|25|332.447|4.801700000000004|41.99|2|1|0.4545454545454545|3|6|2|25|0|0.8768520650677515|0.4510894364443202|3.30476937107849|-1.0089299572272203|1|0|False|1|1
64417|N-[4-(1-adamantyl)phenyl]pyridine-3-carboxamide|O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cccnc1|25|332.447|4.801700000000004|41.99|2|1|0.4545454545454545|3|6|2|25|0|0.8768520650677515|0.4510894364443202|3.30476937107849|-1.0089299572272203|1|0|False|1|1
64418|N-[1-(1-adamantyl)ethyl]pyridine-3-carboxamide|CC(NC(=O)c1cccnc1)C12CC3CC(CC(C3)C1)C2|21|284.403|3.4163000000000023|41.99|2|1|0.6666666666666666|3|5|1|21|2|0.9238163255657768|0.3028126859213121|3.910840593950456|-0.899470797493062|1|0|False|1|1
64419|N-[2-(1-adamantyl)ethyl]pyridine-3-carboxamide|O=C(NCCC12CC3CC(CC(C3)C1)C2)c1cccnc1|21|284.403|3.417900000000002|41.99|2|1|0.6666666666666666|4|5|1|21|0|0.920214014325731|0.3192209859816516|3.4534219390909744|-0.8238293244725238|1|0|False|1|1
64420|N-(1-adamantyl)pyridine-2-carboxamide|O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccn1|19|256.349|2.7802000000000007|41.99|2|1|0.625|2|5|1|19|0|0.8837325657011701|0.2707449001791528|3.420712081396367|-1.1756115899265267|1|0|False|1|1
64421|N-[4-(1-adamantyl)phenyl]pyridine-2-carboxamide;hydrochloride|O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccn1|25|332.447|4.801700000000004|41.99|2|1|0.4545454545454545|3|6|2|25|0|0.8768520650677515|0.4510894364443202|3.322086418895537|-1.11373591233362|1|0|False|1|1
64422|N-[4-(1-adamantyl)phenyl]pyridine-2-carboxamide|O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccn1|25|332.447|4.801700000000004|41.99|2|1|0.4545454545454545|3|6|2|25|0|0.8768520650677515|0.4510894364443202|3.322086418895537|-1.11373591233362|1|0|False|1|1
64423|N-[2-(1-adamantyl)ethyl]pyridine-2-carboxamide;hydrochloride|O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccccn1|21|284.403|3.417900000000002|41.99|2|1|0.6666666666666666|4|5|1|21|0|0.920214014325731|0.3192209859816516|3.4703343460388663|-0.8940189185572855|1|0|False|1|1
64424|N-[2-(1-adamantyl)ethyl]pyridine-2-carboxamide|O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccccn1|21|284.403|3.417900000000002|41.99|2|1|0.6666666666666666|4|5|1|21|0|0.920214014325731|0.3192209859816516|3.4703343460388663|-0.8940189185572855|1|0|False|1|1
64425|N-[4-(1-adamantyl)phenyl]-1-oxidopyridin-1-ium-3-carboxamide;hydrochloride|O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc[n+]([O-])c1|26|348.446|4.0401000000000025|56.040000000000006|2|1|0.4545454545454545|3|6|2|26|0|0.6721590585650193|0.4914540675118928|3.665672977248756|-0.9739630246068656|1|0|False|1|1
64426|N-[4-(1-adamantyl)phenyl]-1-oxidopyridin-1-ium-3-carboxamide|O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc[n+]([O-])c1|26|348.446|4.0401000000000025|56.040000000000006|2|1|0.4545454545454545|3|6|2|26|0|0.6721590585650193|0.4914540675118928|3.665672977248756|-0.9739630246068656|1|0|False|1|1
64429|N-(1-adamantylmethyl)-1-oxidopyridin-1-ium-3-carboxamide;hydrochloride|O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc[n+]([O-])c1|21|286.375|2.2662000000000004|56.040000000000006|2|1|0.6470588235294118|3|5|1|21|0|0.684280293134364|0.3225020602074955|3.84440788873097|-0.8836583888336718|1|0|False|1|1
64430|N-(1-adamantylmethyl)-1-oxidopyridin-1-ium-3-carboxamide|O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc[n+]([O-])c1|21|286.375|2.2662000000000004|56.040000000000006|2|1|0.6470588235294118|3|5|1|21|0|0.684280293134364|0.3225020602074955|3.84440788873097|-0.8836583888336718|1|0|False|1|1
64431|N-[2-(1-adamantyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide;hydrochloride|O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccc[n+]([O-])c1|22|300.402|2.6563000000000008|56.040000000000006|2|1|0.6666666666666666|4|5|1|22|0|0.6863047169956251|0.3467142252663545|3.8669731708827833|-0.790918432864591|1|0|False|1|1
64432|N-[2-(1-adamantyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide|O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccc[n+]([O-])c1|22|300.402|2.6563000000000008|56.040000000000006|2|1|0.6666666666666666|4|5|1|22|0|0.6863047169956251|0.3467142252663545|3.8669731708827833|-0.790918432864591|1|0|False|1|1
64488|1-(2-phenyl-2-adamantyl)piperidine|c1ccc(C2(N3CCCCC3)C3CC4CC(C3)CC2C4)cc1|22|295.47|4.8239000000000045|3.24|1|0|0.7142857142857143|2|6|1|22|0|0.7555403616656611|0.2219738308070351|3.8368895170366297|0.1292537221594681|1|0|False|1|1
64502|2-(1-adamantyl)-1-methylimidazole|Cn1ccnc1C12CC3CC(CC(C3)C1)C2|16|216.32799999999995|2.887900000000001|17.82|2|0|0.7857142857142857|1|5|1|16|0|0.7055215032902352|0.1661103035434595|3.876784847964162|-0.3981637617192437|1|0|False|1|1
64503|N'-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]adamantane-1-carbohydrazide;hydrochloride|Cc1ccc(-c2cnnc(NNC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1|27|363.4650000000002|3.506520000000002|79.8|5|2|0.5238095238095238|4|6|2|27|0|0.8128282186684577|0.8132285168235616|3.722593874365595|-1.4118255078848816|1|0|False|1|1
64504|N'-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]adamantane-1-carbohydrazide|Cc1ccc(-c2cnnc(NNC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1|27|363.4650000000002|3.506520000000002|79.8|5|2|0.5238095238095238|4|6|2|27|0|0.8128282186684577|0.8132285168235616|3.722593874365595|-1.4118255078848816|1|0|False|1|1
64521|2-(1-adamantylamino)-1-(4-bromophenyl)ethanone|O=C(CNC12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1|21|348.284|4.190200000000004|29.1|2|1|0.6111111111111112|4|5|1|21|0|0.8269850723135725|0.3115205460228885|3.4931854423249167|-0.5361697544962857|1|0|False|1|1
64553|1-adamantyl-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone;hydrochloride|COc1cc2nc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)nc(N)c2cc1OC|33|451.5710000000004|3.0942000000000007|93.81|7|1|0.64|4|7|2|33|0|0.7633507022260615|0.6927318559170121|3.710080160713579|-0.8795311308237881|1|0|False|1|1
64554|1-adamantyl-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone|COc1cc2nc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)nc(N)c2cc1OC|33|451.5710000000004|3.0942000000000007|93.81|7|1|0.64|4|7|2|33|0|0.7633507022260615|0.6927318559170121|3.710080160713579|-0.8795311308237881|1|0|False|1|1
64559|1-(1-adamantylmethyl)-4-benzylpiperazine|c1ccc(CN2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)cc1|24|324.5120000000001|4.020600000000004|6.48|2|0|0.7272727272727273|4|6|1|24|0|0.8251760577118051|0.1585176766640935|3.313633579224506|-0.6090528370496292|1|0|False|1|1
64574|N-(2-adamantyl)-3-methylbenzenesulfonamide;hydrochloride|Cc1cccc(S(=O)(=O)NC2C3CC4CC(C3)CC2C4)c1|21|305.4430000000001|3.0980200000000018|46.17|2|1|0.6470588235294118|3|5|1|21|0|0.9324753688218422|0.3167851169377805|3.4510220879743487|-1.2011052045735144|1|0|False|1|1
64575|N-(2-adamantyl)-3-methylbenzenesulfonamide|Cc1cccc(S(=O)(=O)NC2C3CC4CC(C3)CC2C4)c1|21|305.4430000000001|3.0980200000000018|46.17|2|1|0.6470588235294118|3|5|1|21|0|0.9324753688218422|0.3167851169377805|3.4510220879743487|-1.2011052045735144|1|0|False|1|1
64580|2-(1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one|CC12CN3CC(C)(CN(C1)C3c1c[nH]c3ccccc13)C2=O|22|295.3860000000001|2.3930000000000007|39.34|3|1|0.5|1|6|2|22|0|0.8778608528340998|0.4458374383175886|3.977002703849816|0.0115664254291454|1|0|False|1|1
64581|N-(1-adamantyl)-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide|CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc3c(cc21)OCO3|29|394.4710000000002|3.4487000000000023|69.56|5|1|0.5652173913043478|3|7|2|29|0|0.8657662537521109|0.7775768838820634|3.79526844400846|-0.7219641050322622|1|0|False|1|1
64591|N-(1-adamantyl)-2-(2-imino-3-methylbenzimidazol-1-yl)acetamide;hydrochloride|Cn1c(=N)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21|25|338.45500000000004|2.54427|62.81|4|2|0.6|3|6|2|25|0|0.8874914610745267|0.7105982023286529|3.749730857564976|-1.063322317194976|1|0|False|1|1
64592|N-(1-adamantyl)-2-(2-imino-3-methylbenzimidazol-1-yl)acetamide|Cn1c(=N)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21|25|338.45500000000004|2.54427|62.81|4|2|0.6|3|6|2|25|0|0.8874914610745267|0.7105982023286529|3.749730857564976|-1.063322317194976|1|0|False|1|1
64593|N-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)acetamide;hydrochloride|CCn1c(=N)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21|26|352.4820000000001|3.027170000000001|62.81|4|2|0.6190476190476191|4|6|2|26|0|0.8728048396795767|0.7624885797590933|3.7330685723904553|-1.0466789442550923|1|0|False|1|1
64594|N-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)acetamide|CCn1c(=N)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21|26|352.4820000000001|3.027170000000001|62.81|4|2|0.6190476190476191|4|6|2|26|0|0.8728048396795767|0.7624885797590933|3.7330685723904553|-1.0466789442550923|1|0|False|1|1
64595|N-(1-adamantylmethyl)-1-phenylpropan-2-amine;hydrochloride|CC(Cc1ccccc1)NCC12CC3CC(CC(C3)C1)C2|21|283.459|4.423600000000004|12.03|1|1|0.7|5|5|1|21|2|0.8430157506525912|0.2054841088889263|3.855571411995445|-0.2467865320812|1|0|False|1|1
64596|N-(1-adamantylmethyl)-1-phenylpropan-2-amine|CC(Cc1ccccc1)NCC12CC3CC(CC(C3)C1)C2|21|283.459|4.423600000000004|12.03|1|1|0.7|5|5|1|21|2|0.8430157506525912|0.2054841088889263|3.855571411995445|-0.2467865320812|1|0|False|1|1
64597|N-[2-(1-adamantyl)ethyl]-1-phenylpropan-2-amine;phosphoric acid|CC(Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2|22|297.48600000000005|4.813700000000004|12.03|1|1|0.7142857142857143|6|5|1|22|2|0.7939808055606451|0.2104135425008542|3.8457226471275847|-0.31657033672805|1|0|False|1|1
64598|N-[2-(1-adamantyl)ethyl]-1-phenylpropan-2-amine|CC(Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2|22|297.48600000000005|4.813700000000004|12.03|1|1|0.7142857142857143|6|5|1|22|2|0.7939808055606451|0.2104135425008542|3.8457226471275847|-0.31657033672805|1|0|False|1|1
64601|5-(1-adamantyl)-2-hydroxybenzoic acid|O=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O|20|272.34399999999994|3.558200000000004|57.53|2|2|0.5882352941176471|2|5|1|20|0|0.8651187660169994|0.3028360843052873|3.5360046273060872|0.243266229867485|1|0|False|1|1
64603|5-(1-adamantyl)-N-(2,6-dichlorophenyl)-2-hydroxybenzamide|O=C(Nc1c(Cl)cccc1Cl)c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O|28|416.3480000000002|6.419100000000005|49.33|2|2|0.4347826086956521|3|6|2|28|0|0.6067559965739554|0.5066517074669558|3.5544475506663806|-0.6017058516558392|0|0|False|1|1
64607|N-(2-adamantyl)pyridin-3-amine|c1cncc(NC2C3CC4CC(C3)CC2C4)c1|17|228.339|3.318200000000002|24.92|2|1|0.6666666666666666|2|5|1|17|0|0.8396129878938724|0.2322642238182109|3.559572560694953|-0.8158256979189471|1|0|False|1|1
64609|N-(2-adamantyl)-5-bromopyridine-3-carboxamide|O=C(NC1C2CC3CC(C2)CC1C3)c1cncc(Br)c1|20|335.245|3.398600000000002|41.99|2|1|0.625|2|5|1|20|0|0.900059706146494|0.29533811225038|3.5923121939681|-1.04323915081525|1|0|False|1|1
64610|N-(1-adamantyl)-5-bromo-N-methylpyridine-3-carboxamide|CN(C(=O)c1cncc(Br)c1)C12CC3CC(CC(C3)C1)C2|21|349.27200000000016|3.884900000000002|33.2|2|0|0.6470588235294118|2|5|1|21|0|0.8117579369861073|0.2369041860760688|3.899916703358965|-0.9086500048258476|1|0|False|1|1
64616|N-(1-adamantyl)-5-bromopyridine-3-carboxamide|O=C(NC12CC3CC(CC(C3)C1)C2)c1cncc(Br)c1|20|335.245|3.542700000000002|41.99|2|1|0.625|2|5|1|20|0|0.8981689594713849|0.2955415618528132|3.592235801395155|-1.2132522563071504|1|0|False|1|1
64622|N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide|COc1ccccc1N1CCN(CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1|31|425.6170000000003|3.9300000000000033|44.81|4|1|0.7307692307692307|8|6|1|31|0|0.641230105358502|0.5223073492120877|3.428822272581602|-1.1833799365529196|1|0|False|1|1
64623|N-(1-adamantyl)-N,5-dimethyl-1,3-diphenylpyrazole-4-carboxamide|Cc1c(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)c(-c2ccccc2)nn1-c1ccccc1|32|425.576|5.888520000000006|38.13|3|0|0.4285714285714285|4|7|3|32|0|0.5227806178055108|0.5625382169056516|3.7118502347520126|-0.990822161533597|0|1|False|1|1
64624|N-(2-adamantyl)-N-butyl-5-methyl-1,3-diphenylpyrazole-4-carboxamide|CCCCN(C(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C)C1C2CC3CC(C2)CC1C3|35|467.6570000000003|6.914720000000007|38.13|3|0|0.4838709677419355|7|7|3|35|0|0.3783873943873712|0.5840620537689435|3.76906393304644|-1.0369261398289176|0|1|False|1|1
64646|4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;dihydrate;dihydrochloride|CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O|25|355.8690000000001|5.179200000000004|48.39|4|2|0.25|6|3|3|25|0|0.5980257885078599|0.8257160778706245|2.24984408558076|-1.156817891234884|0|0|True|1|1
64647|1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one;hydrochloride|CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O|28|378.5160000000001|3.173300000000001|32.78|3|0|0.4583333333333333|6|4|2|28|2|0.7740303952237003|0.4922633810642034|3.024303298508851|-0.5531787774494036|1|0|False|1|1
64648|1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one;hydrate;hydrochloride|CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O|28|378.5160000000001|3.173300000000001|32.78|3|0|0.4583333333333333|6|4|2|28|2|0.7740303952237003|0.4922633810642034|3.024303298508851|-0.5531787774494036|1|0|False|1|1
64649|(1S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide|COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3|20|271.404|3.383400000000002|12.47|2|0|0.6666666666666666|1|4|1|20|6|0.7761322150181271|0.1635600124976935|3.989891419892393|1.1460822180825798|1|0|False|1|1
64650|(1S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene|COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3|20|271.404|3.383400000000002|12.47|2|0|0.6666666666666666|1|4|1|20|6|0.7761322150181271|0.1635600124976935|3.989891419892393|1.1460822180825798|1|0|False|1|1
64651|(1S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrate;hydrobromide|COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3|20|271.404|3.383400000000002|12.47|2|0|0.6666666666666666|1|4|1|20|6|0.7761322150181271|0.1635600124976935|3.989891419892393|1.1460822180825798|1|0|False|1|1
64683|4-amino-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one|Nc1ccn(C2C=CC(CO)O2)c(=O)n1|15|209.205|-0.7286000000000004|90.37|6|2|0.3333333333333333|2|2|1|15|4|0.6266307767728709|0.3714312015784202|3.743183427536636|1.4292262166704193|1|0|False|1|1
64690|2-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrochloride|Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1|21|278.399|3.917520000000003|16.130000000000003|2|0|0.3157894736842105|4|3|2|21|0|0.8424584892829|0.3016784050105304|2.134166201077329|-0.8162655869744762|1|0|False|1|1
64706|(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine|Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|29|435.8890000000002|2.5487200000000003|112.74|6|2|0.3684210526315789|4|4|2|29|6|0.7092649200190689|0.7516863543459387|3.558224325287888|-0.3330451276570932|1|0|False|1|1
64707|(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|30|470.3340000000002|3.2021200000000007|112.74|6|2|0.3684210526315789|4|4|2|30|6|0.660289548252613|0.7642490951843737|3.6656237643204976|-0.3124874770479234|1|0|False|1|1
64708|(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)c3c(-c4c(F)cccc4Cl)noc3CO)C(=O)N2C1C(=O)O|31|469.8780000000002|1.8717|132.97|7|3|0.3684210526315789|5|4|2|31|6|0.5651080323763074|0.5902297091132643|3.905273581704852|-0.2657591005609902|1|0|False|1|1
64713|1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;dihydrochloride|Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1|28|390.9580000000002|5.555620000000006|6.48|2|0|0.28|5|4|3|28|2|0.5626410757187412|0.2674830143997175|2.2943729045126027|-1.462995727997782|0|0|False|1|1
64716|(4R,6S)-6-[2-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one|Cc1cc(C2=C(C=CC3CC(O)CC(=O)O3)C(C)(C)CC(C)(C)C2)ccc1F|28|386.5070000000001|5.356620000000005|46.53|3|1|0.5416666666666666|3|3|1|28|4|0.711822105908756|0.4215180360814645|3.9136181483635726|0.9626668809062928|0|0|False|1|1
64719|(4R,6S)-6-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridin-3-yl]ethenyl]-4-hydroxyoxan-2-one|CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C=CC1CC(O)CC(=O)O1|32|431.5070000000002|5.757800000000007|59.42|4|1|0.2592592592592592|5|4|3|32|4|0.5221366665637843|0.8924260252240421|3.366848145803212|0.2589908401826406|0|1|False|1|1
64722|1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine;hydrochloride|CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1|22|309.47800000000007|5.015000000000005|3.24|2|0|0.4|2|4|2|22|2|0.7664689844331224|0.3813147655169805|2.9538098600587777|-0.2400956590181545|0|0|False|1|1
64725|N,N'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O|24|350.3960000000001|0.6970999999999998|95.94|5|2|0.4375|5|3|1|24|6|0.759069056624305|0.5497471935143013|3.205930554220343|0.0739194832568166|1|0|False|1|1
64737|1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hydrochloride|CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C|21|288.43500000000006|3.8965400000000026|32.34|2|1|0.6111111111111112|5|2|1|21|2|0.8910127130247419|0.3080781424725116|2.374678633985166|-1.3638314219345862|1|0|False|1|1
64739|acetic acid;N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine|Cc1cc(NCCCCCCCCCCNc2cc(C)nc3ccccc23)c2ccccc2n1|34|454.66200000000015|8.044640000000006|49.84|4|2|0.4|13|4|4|34|0|0.2006617674969593|0.5615683782246156|2.256019255409237|-0.568017583375697|0|1|False|1|1
64746|calcium;2-(3-phenoxyphenyl)propanoate|CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1|18|241.266|2.3323|49.36|3|0|0.1333333333333333|4|2|2|18|2|0.8250239696136487|0.4566331613017276|2.5712533385402327|-0.568950950439461|1|0|False|1|1
64747|calcium;2-(3-phenoxyphenyl)propanoate;dihydrate|CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1|18|241.266|2.3323|49.36|3|0|0.1333333333333333|4|2|2|18|2|0.8250239696136487|0.4566331613017276|2.5712533385402327|-0.568950950439461|1|0|False|1|1
64752|sodium;(5,6-dimethyl-1,3-dioxoinden-2-ylidene)-dioxidoazanium|Cc1cc2c(=O)c(=[N+]([O-])[O-])c(=O)c2cc1C|16|218.188|-0.1795600000000003|83.27000000000001|4|0|0.1818181818181818|0|2|2|16|0|0.5740555915800306|0.4115557194640902|3.0652462775461338|-0.2338618775166|1|0|False|1|1
64753|5,6-dimethyl-2-nitroindene-1,3-dione|Cc1cc2c(cc1C)C(=O)C([N+](=O)[O-])C2=O|16|219.196|1.32774|77.28|4|0|0.2727272727272727|1|2|1|16|0|0.405226419890934|0.3156349267644754|2.76910012369998|-0.0404003697529875|1|0|True|1|1
64755|N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide;dihydrate;dihydrochloride|CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1|30|443.63800000000026|3.4707000000000026|43.86000000000001|5|0|0.391304347826087|5|4|2|30|0|0.6041780809786208|0.6595736089169385|2.6125408200685083|-1.3084787780968934|1|0|True|1|1
64756|2-amino-N-[2-[4-chloro-3-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]acetamide|CN(C(=O)CNC(=O)CN)c1ccc(Cl)c(C(=O)c2ccccc2Cl)c1|26|394.258|2.2621|92.5|4|2|0.1666666666666666|6|2|2|26|0|0.7356062919951875|0.8110235189885112|2.27128929444741|-1.445184227923858|1|0|False|1|1
64757|3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;dihydrochloride|CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1|19|317.23|3.8374000000000015|16.130000000000003|2|0|0.1875|4|2|2|19|0|0.8516726555149139|0.3140456275348285|2.238607917883492|-0.6978253137456263|1|0|False|1|1
64760|(2S,3S,4S,5R,6S)-6-[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid|Cc1cc(CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)n(C)c1C(=O)c1ccc(Cl)cc1|32|467.8580000000002|0.1958200000000001|155.52|9|4|0.3809523809523809|6|3|2|32|10|0.3439022312382681|0.3227728429999157|3.931300504107816|0.5174927506161625|1|0|False|1|1
64761|N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride|CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1|30|416.5260000000002|1.3838999999999997|85.49000000000001|8|0|0.6190476190476191|9|3|2|30|0|0.6140453744926112|0.4383982763781754|2.9728470644123988|-0.9222239425033936|1|0|False|1|1
64762|N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;hydrate;hydrochloride|CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1|30|416.5260000000002|1.3838999999999997|85.49000000000001|8|0|0.6190476190476191|9|3|2|30|0|0.6140453744926112|0.4383982763781754|2.9728470644123988|-0.9222239425033936|1|0|False|1|1
64764|1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;hydrochloride|CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1|19|279.8550000000001|4.738000000000005|3.24|1|0|0.6470588235294118|5|2|1|19|2|0.7525599819436474|0.2545583094535318|2.949831652452925|0.0306973389571105|1|0|False|1|1
64765|1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;hydrate;hydrochloride|CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1|19|279.8550000000001|4.738000000000005|3.24|1|0|0.6470588235294118|5|2|1|19|2|0.7525599819436474|0.2545583094535318|2.949831652452925|0.0306973389571105|1|0|False|1|1
64766|(4S,7S)-7-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid|O=C(O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O|28|389.4520000000002|1.1170000000000004|110.18|5|3|0.55|7|3|1|28|6|0.6408229148083995|0.5078580481549559|3.432359158750651|-0.0182130757277856|1|0|False|1|1
64772|benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;1-oxido-1-oxo-1,2-benzothiazol-3-one|CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1|24|325.476|4.298740000000003|29.1|1|1|0.3809523809523809|7|2|2|24|0|0.7556664734362389|0.3706125438783375|2.3800509440589046|-0.6212856084116166|1|0|False|1|1
64777|(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;4-(2H-tetrazol-5-yl)tetrazolo[1,5-a]quinoline|c1ccc2c(c1)cc(-c1nn[nH]n1)c1nnnn12|18|238.214|0.4575999999999993|97.54|7|1|0.0|1|4|4|18|0|0.5169243956162866|0.4367511008972736|2.6162615798380706|-2.0640422979782|1|0|False|1|1
64781|(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride|CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O|30|440.6060000000003|2.9505|104.73|5|3|0.6818181818181818|14|2|1|30|2|0.3843022048921749|0.4028606445168592|2.8267285968702183|-0.3861420874187433|1|0|False|1|1
64790|5-chloro-1,1-dioxo-1,2-benzothiazol-3-one|O=C1NS(=O)(=O)c2ccc(Cl)cc21|13|217.633|0.7720999999999999|63.24|3|1|0.0|0|2|1|13|0|0.6983991435893004|0.301671251274443|2.60904634341542|-1.3057028065616767|1|0|False|1|1
64791|2-bromo-1,1-dioxo-1,2-benzothiazol-3-one|O=C1c2ccccc2S(=O)(=O)N1Br|13|262.08399999999995|1.1410000000000002|54.45|3|0|0.0|0|2|1|13|0|0.6586505152274027|0.25967931419316|2.800435793964869|-1.0867169858967691|1|0|False|1|1
64792|2-(furan-3-carbonyl)-1,1-dioxo-1,2-benzothiazol-3-one|O=C(c1ccoc1)N1C(=O)c2ccccc2S1(=O)=O|19|277.25700000000006|1.2645000000000002|84.66|5|0|0.0|1|3|2|19|0|0.7325848214950501|0.4891509285439245|2.741856490694328|-0.6216168086855893|1|0|False|1|1
64793|N,N-dimethyl-1,1-dioxo-1,2-benzothiazol-3-amine|CN(C)C1=NS(=O)(=O)c2ccccc21|14|210.258|0.6971000000000003|49.74|3|0|0.2222222222222222|0|2|1|14|0|0.6329438701947074|0.2385212098666813|2.517646172736674|-1.7589820426128429|1|0|False|1|1
64794|4,6-dimethyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-[1,2]thiazolo[5,4-b]pyridin-3-one|Cc1cc(C)c2c(n1)S(=O)(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O|30|430.5340000000002|1.2353399999999997|99.60000000000002|8|0|0.5|6|4|2|30|0|0.6312927107487782|0.5026292434943654|2.875093218258552|-1.4944525324806597|1|0|False|1|1
64798|3,3-diphenylpropanoic acid|O=C(O)CC(c1ccccc1)c1ccccc1|17|226.275|3.2932000000000023|37.3|1|1|0.1333333333333333|4|2|2|17|0|0.8680991097816023|0.3424801031902241|1.542944446832708|0.0771111159385293|1|0|False|1|1
64800|2-benzyl-3-phenylpropanoic acid|O=C(O)C(Cc1ccccc1)Cc1ccccc1|18|240.302|3.172600000000002|37.3|1|1|0.1875|5|2|2|18|0|0.8711623635828291|0.3559490093423826|1.5197210472936895|0.1205610485809166|1|0|False|1|1
64802|1,3-diphenylpropan-1-one|O=C(CCc1ccccc1)c1ccccc1|16|210.276|3.502100000000002|17.07|1|0|0.1333333333333333|4|2|2|16|0|0.7057251111906354|0.2365922651189192|1.2893867732206736|-0.14654239197715|1|0|False|1|1
64806|(2R)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride|COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1|34|471.5180000000002|-0.7936999999999972|160.88|11|4|0.4545454545454545|8|4|3|34|10|0.3275037453254437|0.2740730496068429|3.938746143561504|0.4059082870695618|0|0|False|1|1
64818|3,3-diethoxyprop-1-ynylbenzene|CCOC(C#Cc1ccccc1)OCC|15|204.269|2.4372000000000007|18.46|2|0|0.3846153846153846|4|1|1|15|0|0.5537095500758352|0.2012218686276246|2.464871938124132|-0.1232055544504599|1|0|False|1|1
64820|3,3-diethoxypropylbenzene|CCOC(CCc1ccccc1)OCC|15|208.301|3.0183000000000018|18.46|2|0|0.5384615384615384|7|1|1|15|0|0.6411948451711168|0.209530063302307|1.960208610753828|-0.0906893875524933|1|0|False|1|1
64821|3-phenyl-1,3-di(piperidin-1-yl)propan-1-one|O=C(CC(c1ccccc1)N1CCCCC1)N1CCCCC1|22|300.4460000000001|3.6162000000000014|23.550000000000004|2|0|0.631578947368421|4|3|1|22|2|0.8477274620564273|0.2369892239506022|2.3647774340232743|-1.1255104015333683|1|0|False|1|1
64822|5-(2-amino-2-carboxyethyl)-2-chlorobenzoic acid|NC(Cc1ccc(Cl)c(C(=O)O)c1)C(=O)O|16|243.646|0.9926|100.62000000000002|3|3|0.2|4|1|1|16|2|0.732223094076215|0.3600132081487871|2.3146053924215373|-0.1378392739045812|1|0|False|1|1
64823|N-(1-ethylquinolin-1-ium-6-yl)-2-[4-[2-[(1-ethylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide;4-methylbenzenesulfonate|CC[n+]1cccc2cc(NC(=O)Cc3ccc(CC(=O)Nc4ccc5c(ccc[n+]5CC)c4)cc3)ccc21|38|504.6340000000002|4.970200000000005|65.96000000000001|2|2|0.1875|8|5|5|38|0|0.2931743895923464|0.4653375668148706|2.805087575278433|-0.5958848141236921|0|1|True|1|1
64824|N-(1-ethylquinolin-1-ium-6-yl)-2-[4-[2-[(1-ethylquinolin-1-ium-6-yl)amino]-2-oxoethyl]phenyl]acetamide|CC[n+]1cccc2cc(NC(=O)Cc3ccc(CC(=O)Nc4ccc5c(ccc[n+]5CC)c4)cc3)ccc21|38|504.6340000000002|4.970200000000005|65.96000000000001|2|2|0.1875|8|5|5|38|0|0.2931743895923464|0.4653375668148706|2.805087575278433|-0.5958848141236921|0|1|True|1|1
64826|5-(2-amino-2-carboxyethyl)-2-ethoxybenzoic acid;hydrochloride|CCOc1ccc(CC(N)C(=O)O)cc1C(=O)O|18|253.254|0.7379|109.85|4|3|0.3333333333333333|6|1|1|18|2|0.689271154983742|0.4259990414848167|2.3346992661420423|-0.0091354232300999|1|0|False|1|1
64827|5-(2-amino-2-carboxyethyl)-2-ethoxybenzoic acid|CCOc1ccc(CC(N)C(=O)O)cc1C(=O)O|18|253.254|0.7379|109.85|4|3|0.3333333333333333|6|1|1|18|2|0.689271154983742|0.4259990414848167|2.3346992661420423|-0.0091354232300999|1|0|False|1|1
64828|3-(2-amino-2-carboxyethyl)-2-methoxybenzoic acid;hydrochloride|COc1c(CC(N)C(=O)O)cccc1C(=O)O|17|239.227|0.3477999999999995|109.85|4|3|0.2727272727272727|5|1|1|17|2|0.6833749790030447|0.4123708300709085|2.4474681142983776|0.4064599212893236|1|0|False|1|1
64829|3-(2-amino-2-carboxyethyl)-2-methoxybenzoic acid|COc1c(CC(N)C(=O)O)cccc1C(=O)O|17|239.227|0.3477999999999995|109.85|4|3|0.2727272727272727|5|1|1|17|2|0.6833749790030447|0.4123708300709085|2.4474681142983776|0.4064599212893236|1|0|False|1|1
64831|2-chloro-3-(4-nitrophenyl)propanenitrile|N#CC(Cl)Cc1ccc([N+](=O)[O-])cc1|14|210.62|2.2682800000000007|66.92999999999999|3|0|0.2222222222222222|3|1|1|14|2|0.4366693434580934|0.3148832911762572|2.7579731302957065|-1.0165721756648285|1|0|False|1|1
64833|4-methylbenzenesulfonate;N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxopropyl]benzamide|C[n+]1cccc2cc(NC(=O)CCc3ccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21|36|476.5800000000001|4.465600000000004|65.96000000000001|2|2|0.1333333333333333|6|5|5|36|0|0.3554173444823475|0.481983037191298|2.6740356597591592|-0.6614845435437142|1|1|True|1|1
64834|N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxopropyl]benzamide|C[n+]1cccc2cc(NC(=O)CCc3ccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21|36|476.5800000000001|4.465600000000004|65.96000000000001|2|2|0.1333333333333333|6|5|5|36|0|0.3554173444823475|0.481983037191298|2.6740356597591592|-0.6614845435437142|1|1|True|1|1
64835|4-methylbenzenesulfonate;4-[3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]propyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide|CCC[n+]1cccc2cc(NC(=O)CCc3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCC)c4)cc3)ccc21|40|532.6880000000002|6.211600000000006|65.96000000000001|2|2|0.2352941176470588|10|5|5|40|0|0.2100616183962488|0.3656870604519179|2.858041766850219|-0.6035567396495676|0|1|False|1|1
64836|4-[3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]propyl]-N-(1-propylquinolin-1-ium-6-yl)benzamide|CCC[n+]1cccc2cc(NC(=O)CCc3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCC)c4)cc3)ccc21|40|532.6880000000002|6.211600000000006|65.96000000000001|2|2|0.2352941176470588|10|5|5|40|0|0.2100616183962488|0.3656870604519179|2.858041766850219|-0.6035567396495676|0|1|False|1|1
64839|3-(2-hydroxyphenyl)-1-pyrrolidin-1-ylpropan-1-one|O=C(CCc1ccccc1O)N1CCCC1|16|219.284|1.9472|40.54|2|1|0.4615384615384615|3|2|1|16|0|0.843690363761476|0.2757149228137637|1.746813358291476|-0.5253352974553438|1|0|False|1|1
64843|3-[4-[[3-[acetyl(ethyl)amino]-2,4,6-triiodobenzoyl]amino]phenyl]propanoic acid|CCN(C(C)=O)c1c(I)cc(I)c(C(=O)Nc2ccc(CCC(=O)O)cc2)c1I|29|732.0940000000002|5.142700000000003|86.71000000000001|3|2|0.25|7|2|2|29|0|0.386717468868159|0.6039124446046591|2.7217897735922314|-0.8381881265449485|0|0|False|1|1
64844|3-[3-[(3-amino-2,4,6-triiodobenzoyl)amino]phenyl]propanoic acid|Nc1c(I)cc(I)c(C(=O)Nc2cccc(CCC(=O)O)c2)c1I|24|662.0030000000003|4.352100000000001|92.42|3|3|0.125|5|2|2|24|0|0.3284566511618469|0.588218748025737|2.550367951919013|-0.5715510019697082|0|0|False|1|1
64845|3-[4-[(3-amino-2,4,6-triiodobenzoyl)amino]phenyl]propanoic acid|Nc1c(I)cc(I)c(C(=O)Nc2ccc(CCC(=O)O)cc2)c1I|24|662.0030000000003|4.352100000000001|92.42|3|3|0.125|5|2|2|24|0|0.3284566511618469|0.588218748025737|2.4930001412681246|-0.5281504087273917|0|0|False|1|1
64846|2-[[3-[(3-amino-2,4,6-triiodobenzoyl)amino]phenyl]methyl]butanoic acid|CCC(Cc1cccc(NC(=O)c2c(I)cc(I)c(N)c2I)c1)C(=O)O|26|690.057|4.988200000000003|92.42|3|3|0.2222222222222222|6|2|2|26|2|0.2947453761985796|0.5731484364238416|3.122416516426976|-0.5310261972593731|0|0|False|1|1
64847|2-[[3-[[3-(dimethylaminomethylideneamino)-2,4,6-triiodobenzoyl]amino]phenyl]methyl]butanoic acid;hydrochloride|CCC(Cc1cccc(NC(=O)c2c(I)cc(I)c(N=CN(C)C)c2I)c1)C(=O)O|30|745.137|5.627400000000005|82.0|3|2|0.2857142857142857|8|2|2|30|2|0.2089442252097228|0.5766687167458482|3.493549753230199|-0.7027715858053869|0|0|False|1|1
64848|2-[[3-[[3-(dimethylaminomethylideneamino)-2,4,6-triiodobenzoyl]amino]phenyl]methyl]butanoic acid|CCC(Cc1cccc(NC(=O)c2c(I)cc(I)c(N=CN(C)C)c2I)c1)C(=O)O|30|745.137|5.627400000000005|82.0|3|2|0.2857142857142857|8|2|2|30|2|0.2089442252097228|0.5766687167458482|3.493549753230199|-0.7027715858053869|0|0|False|1|1
64849|2-[[3-[[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]phenyl]methyl]butanoic acid|CCC(Cc1cccc(NC(=O)c2c(I)cc(I)c(N(C)C(C)=O)c2I)c1)C(=O)O|30|746.121|5.388700000000004|86.71000000000001|3|2|0.2857142857142857|7|2|2|30|2|0.3728862107247898|0.5936573789190536|3.3156319113498585|-0.7109331934808999|0|0|False|1|1
64850|2-[[3-[[3-[acetyl(ethyl)amino]-2,4,6-triiodobenzoyl]amino]phenyl]methyl]butanoic acid|CCC(Cc1cccc(NC(=O)c2c(I)cc(I)c(N(CC)C(C)=O)c2I)c1)C(=O)O|31|760.148|5.778800000000004|86.71000000000001|3|2|0.3181818181818182|8|2|2|31|2|0.3347948624850774|0.5641838028320877|3.324951538191822|-0.8165172143414517|0|0|False|1|1
64853|1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one|COc1cc(CCC(=O)N2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC|29|418.9210000000003|3.6472000000000016|51.24000000000001|5|0|0.4090909090909091|7|3|2|29|0|0.6865946641520664|0.6826552211273909|2.026309199194772|-0.865567193625569|1|0|False|1|1
64854|1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one|COc1ccccc1N1CCN(C(=O)CCc2cc(OC)c(OC)c(OC)c2)CC1|30|414.5020000000002|3.002400000000001|60.47000000000001|6|0|0.4347826086956521|8|3|2|30|0|0.661903486225485|0.6356425215550338|2.025763625498371|-0.6913019945734499|1|0|False|1|1
64855|1-[4-(2-methylphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one|COc1cc(CCC(=O)N2CCN(c3ccccc3C)CC2)cc(OC)c1OC|29|398.5030000000002|3.302220000000002|51.24000000000001|5|0|0.4347826086956521|7|3|2|29|0|0.7163181398633685|0.6730260322498874|2.00903527799402|-0.7506940652607414|1|0|False|1|1
64856|1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one|COc1cc(CCC(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC|28|385.4640000000002|2.3888|64.13000000000001|6|0|0.4285714285714285|7|3|2|28|0|0.7292785566645577|0.6467391797759664|2.067808506201125|-1.108787627842625|1|0|False|1|1
64857|3-hydroxy-1-[4-(2-methylphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one|COc1cc(C(O)CC(=O)N2CCN(c3ccccc3C)CC2)cc(OC)c1OC|30|414.5020000000002|2.793120000000001|71.47000000000001|6|1|0.4347826086956521|7|3|2|30|2|0.7513249485033083|0.7988367382980575|2.641912268492714|-0.5689304399210166|1|0|False|1|1
64858|3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one|COc1ccccc1N1CCN(C(=O)CC(O)c2cc(OC)c(OC)c(OC)c2)CC1|31|430.50100000000026|2.4933000000000005|80.70000000000002|7|1|0.4347826086956521|8|3|2|31|2|0.6891819045631798|0.6910966165993171|2.6528041220018626|-0.5173175852345968|1|0|False|1|1
64859|3-(3-chloro-4-cyclohexylphenyl)-3-hydroxybutanoic acid|CC(O)(CC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1|20|296.7939999999999|4.069900000000003|57.53|2|2|0.5625|4|2|1|20|2|0.8803133326944158|0.3544497890803397|2.768239845331776|-0.02365722003866|1|0|False|1|1
64860|3-(3,4,5-trimethoxyphenyl)propanoic acid|COc1cc(CCC(=O)O)cc(OC)c1OC|17|240.255|1.7295999999999998|64.99000000000001|4|1|0.4166666666666667|6|1|1|17|0|0.8198764387843313|0.4843827862513239|1.7263729363556042|0.4909169952090295|1|0|False|1|1
64861|5-nitro-N-(3-phenylpropylideneamino)pyridin-2-amine|O=[N+]([O-])c1ccc(NN=CCCc2ccccc2)nc1|20|270.292|3.020300000000001|80.42|5|1|0.1428571428571428|6|2|2|20|0|0.4967361891375655|0.7523314017017925|2.2855895354444886|-1.3993946758814702|1|0|False|1|1
64863|1-(3,3-dimethoxy-2-methylpropyl)-4-propan-2-ylbenzene|COC(OC)C(C)Cc1ccc(C(C)C)cc1|17|236.355|3.6075000000000026|18.46|2|0|0.6|6|1|1|17|2|0.7024707269724213|0.2168606941236755|2.670249585870282|0.1656809837571058|1|0|False|1|1
64865|3-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide|CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O|21|292.423|2.9097000000000013|75.35000000000001|3|3|0.5882352941176471|3|1|1|21|0|0.4553345197473329|0.3815350422022597|2.358597466586016|-0.2832449110001429|1|0|False|1|1
64869|2-[(4-methyl-2-nitrophenyl)diazenyl]-N-naphthalen-1-yl-3-oxo-3-phenylpropanamide|Cc1ccc(N=NC(C(=O)Nc2cccc3ccccc23)C(=O)c2ccccc2)c([N+](=O)[O-])c1|34|452.47000000000025|6.030320000000005|114.03|6|1|0.0769230769230769|7|4|4|34|2|0.1211659953611567|0.7535516357221775|2.973219928608037|-0.9602154197150324|0|1|True|1|1
64872|3-[2,4-bis(phenylmethoxy)phenyl]-2-(4-methoxyphenyl)-3-oxopropanal|COc1ccc(C(C=O)C(=O)c2ccc(OCc3ccccc3)cc2OCc2ccccc2)cc1|35|466.5330000000001|6.0186000000000055|61.83000000000001|5|0|0.1333333333333333|11|4|4|35|2|0.1536956649328627|0.5240546580570528|2.714080934613664|-0.1932432706567856|0|1|False|1|1
64873|3-[2,4-bis(phenylmethoxy)phenyl]-2-(3,4-dimethoxyphenyl)-3-oxopropanal|COc1ccc(C(C=O)C(=O)c2ccc(OCc3ccccc3)cc2OCc2ccccc2)cc1OC|37|496.5590000000002|6.027200000000006|71.06000000000002|6|0|0.1612903225806451|12|4|4|37|2|0.1355578001699807|0.4972174292048283|2.81222424271375|-0.1697678211469324|0|1|False|1|1
64874|N-benzyl-3-(2-methoxyphenyl)propanamide|COc1ccccc1CCC(=O)NCc1ccccc1|20|269.344|2.9442000000000013|38.33|2|1|0.2352941176470588|6|2|2|20|0|0.8752772943633099|0.4463239371683715|1.4832455036142491|-0.850860288154745|1|0|False|1|1
64875|N-benzyl-3-(3-methoxyphenyl)propanamide|COc1cccc(CCC(=O)NCc2ccccc2)c1|20|269.344|2.9442000000000013|38.33|2|1|0.2352941176470588|6|2|2|20|0|0.8752772943633099|0.4463239371683715|1.4690603577256542|-0.8729483866958899|1|0|False|1|1
64876|N-benzyl-3-(4-methoxyphenyl)propanamide|COc1ccc(CCC(=O)NCc2ccccc2)cc1|20|269.344|2.9442000000000013|38.33|2|1|0.2352941176470588|6|2|2|20|0|0.8752772943633099|0.4463239371683715|1.4068982887601376|-0.8123678400411599|1|0|False|1|1
64877|N-benzyl-3-(2-chlorophenyl)propanamide|O=C(CCc1ccccc1Cl)NCc1ccccc1|19|273.763|3.589000000000002|29.1|1|1|0.1875|5|2|2|19|0|0.8862206044729176|0.3477730749122464|1.484326426042001|-1.3872185872011265|1|0|False|1|1
64878|N-benzyl-3-(3-chlorophenyl)propanamide|O=C(CCc1cccc(Cl)c1)NCc1ccccc1|19|273.763|3.589000000000002|29.1|1|1|0.1875|5|2|2|19|0|0.8862206044729176|0.3477730749122464|1.4714620903776634|-1.2765332224936317|1|0|False|1|1
64879|N-benzyl-3-(4-chlorophenyl)propanamide|O=C(CCc1ccc(Cl)cc1)NCc1ccccc1|19|273.76300000000003|3.589000000000002|29.1|1|1|0.1875|5|2|2|19|0|0.8862206044729176|0.3477730749122464|1.403829922545496|-1.1344101711278631|1|0|False|1|1
64880|3-phenyl-N-(1-phenylethyl)propanamide|CC(NC(=O)CCc1ccccc1)c1ccccc1|19|253.34500000000003|3.4966000000000026|29.1|1|1|0.2352941176470588|5|2|2|19|2|0.8678597342446773|0.3401830127198695|1.8463114550033168|-0.8547869087789842|1|0|False|1|1
64881|3-(4-chlorophenyl)-N-(1-phenylethyl)propanamide|CC(NC(=O)CCc1ccc(Cl)cc1)c1ccccc1|20|287.79|4.150000000000003|29.1|1|1|0.2352941176470588|5|2|2|20|2|0.8792614850246524|0.3536954725651971|1.943784858213629|-1.1416800172168349|1|0|False|1|1
64882|3-(4-chlorophenyl)-N-(1-phenylpropyl)propanamide|CCC(NC(=O)CCc1ccc(Cl)cc1)c1ccccc1|21|301.817|4.540100000000003|29.1|1|1|0.2777777777777778|6|2|2|21|2|0.8335839705208934|0.362276125557754|2.072411306736143|-1.0328474190870094|1|0|False|1|1
64884|4-(4-tert-butylphenyl)butan-2-ol|CC(O)CCc1ccc(C(C)(C)C)cc1|15|206.329|3.297500000000002|20.23|1|1|0.5714285714285714|3|1|1|15|2|0.8042231879205394|0.1954959748737889|2.2208496512617373|0.0374005320068134|1|0|False|1|1
64885|2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide|COc1cc(CCC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc(OC)c1O|28|393.4840000000002|1.0108|91.34|6|2|0.6|8|2|1|28|0|0.685056247310403|0.5259338299115873|2.1559719802270987|-0.9201740908479644|1|0|False|1|1
64888|N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-hydroxybenzamide|NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O|21|284.31500000000005|1.2185999999999992|92.42|3|3|0.125|5|2|2|21|2|0.7704007789786399|0.5553195720605411|2.124164162016456|-0.3951237369922381|1|0|False|1|1
64889|N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide|CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O|23|312.369|1.8693999999999995|78.43|3|3|0.2222222222222222|6|2|2|23|2|0.7617381886231145|0.5919495668317075|2.176641897147631|-0.5502214694014043|1|0|False|1|1
64890|N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide|CN(C)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O|23|312.369|1.821499999999999|69.64|3|2|0.2222222222222222|5|2|2|23|2|0.884623711775245|0.645213510917033|2.2541851515855|-0.7026956005482737|1|0|False|1|1
64891|N-[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide|CCN(CC)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1O|25|340.42300000000006|2.601700000000001|69.64|3|2|0.3|7|2|2|25|2|0.813877268497168|0.675166133329366|2.33770441698611|-0.7340663664801319|1|0|False|1|1
64892|N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide|O=C(NC(Cc1ccccc1)C(=O)NCc1ccccc1)c1ccccc1O|28|374.44000000000005|3.049700000000002|78.43|3|3|0.1304347826086956|7|3|3|28|2|0.5947535343399465|0.6984160154299981|2.171932837804245|-0.5595268296670893|1|0|False|1|1
64893|N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide;oxalic acid|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(C)C)cc1)NC(=O)c1ccccc1|32|439.6000000000001|3.6167000000000016|61.88|4|1|0.4615384615384615|13|2|2|32|2|0.5178927321569556|0.6108831641298658|2.584084813315295|-0.972258022076572|1|0|False|1|1
64894|N-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide|CCCN(CCC)C(=O)C(Cc1ccc(OCCN(C)C)cc1)NC(=O)c1ccccc1|32|439.6000000000001|3.6167000000000016|61.88|4|1|0.4615384615384615|13|2|2|32|2|0.5178927321569556|0.6108831641298658|2.584084813315295|-0.972258022076572|1|0|False|1|1
64895|N-[1-amino-3-[4-[2-(diethylamino)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide|CCN(CC)CCOc1ccc(CC(NC(=O)c2ccccc2)C(N)=O)cc1|28|383.4920000000001|2.2336|84.66|4|2|0.3636363636363636|11|2|2|28|2|0.623184119449262|0.6032315127944399|2.378483351706656|-0.9641727300904572|1|0|False|1|1
64896|2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N-methylacetamide;oxalic acid|CNC(=O)CN1CCN(C(=O)CCc2cc(OC)c(O)c(OC)c2)CC1|26|365.4300000000001|0.2322000000000008|91.34000000000002|6|2|0.5555555555555556|7|2|1|26|0|0.7189449172376963|0.5225423755835243|2.137419874079045|-0.8261106310662192|1|0|False|1|1
64897|2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N-methylacetamide|CNC(=O)CN1CCN(C(=O)CCc2cc(OC)c(O)c(OC)c2)CC1|26|365.4300000000001|0.2322000000000008|91.34000000000002|6|2|0.5555555555555556|7|2|1|26|0|0.7189449172376963|0.5225423755835243|2.137419874079045|-0.8261106310662192|1|0|False|1|1
64898|2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N-propylacetamide;oxalic acid|CCCNC(=O)CN1CCN(C(=O)CCc2cc(OC)c(O)c(OC)c2)CC1|28|393.48400000000015|1.0124000000000006|91.34000000000002|6|2|0.6|9|2|1|28|0|0.6507867706074048|0.4675445636394758|2.1279383138934307|-0.9558139542548394|1|0|False|1|1
64899|2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N-propylacetamide|CCCNC(=O)CN1CCN(C(=O)CCc2cc(OC)c(O)c(OC)c2)CC1|28|393.48400000000015|1.0124000000000006|91.34000000000002|6|2|0.6|9|2|1|28|0|0.6507867706074048|0.4675445636394758|2.1279383138934307|-0.9558139542548394|1|0|False|1|1
64900|2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N,N-dimethylacetamide;oxalic acid|COc1cc(CCC(=O)N2CCN(CC(=O)N(C)C)CC2)cc(OC)c1O|27|379.45700000000016|0.5744000000000002|82.55000000000001|6|1|0.5789473684210527|7|2|1|27|0|0.7461072276821734|0.531158671062248|2.188539683251742|-0.8929322515231296|1|0|False|1|1
64901|2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N,N-dimethylacetamide|COc1cc(CCC(=O)N2CCN(CC(=O)N(C)C)CC2)cc(OC)c1O|27|379.45700000000016|0.5744000000000002|82.55000000000001|6|1|0.5789473684210527|7|2|1|27|0|0.7461072276821734|0.531158671062248|2.188539683251742|-0.8929322515231296|1|0|False|1|1
64902|3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one;oxalic acid|COc1cc(CCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1O|29|405.4950000000002|1.1085999999999996|82.55000000000001|6|1|0.6190476190476191|7|3|1|29|0|0.7318499211570515|0.547827566981545|2.171126459982764|-0.6802526811303311|1|0|False|1|1
64903|3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one|COc1cc(CCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1O|29|405.4950000000002|1.1085999999999996|82.55000000000001|6|1|0.6190476190476191|7|3|1|29|0|0.7318499211570515|0.547827566981545|2.171126459982764|-0.6802526811303311|1|0|False|1|1
64904|but-2-enedioic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one|COc1cc(CCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc(OC)c1O|30|421.49400000000026|0.3450000000000007|91.78000000000002|7|1|0.6190476190476191|7|3|1|30|0|0.6790469800326401|0.478124301227937|2.254029688846789|-0.8554233397957832|1|0|False|1|1
64905|3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propan-1-one|COc1cc(CCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc(OC)c1O|30|421.49400000000026|0.3450000000000007|91.78000000000002|7|1|0.6190476190476191|7|3|1|30|0|0.6790469800326401|0.478124301227937|2.254029688846789|-0.8554233397957832|1|0|False|1|1
64906|1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one;oxalic acid|COc1cc(CCC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc(OC)c1O|31|433.5490000000003|1.8888|82.55000000000001|6|1|0.6521739130434783|7|3|1|31|0|0.7072225743042463|0.5648794081931842|2.2132687385674323|-0.6475889430251162|1|0|False|1|1
64907|1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one|COc1cc(CCC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc(OC)c1O|31|433.5490000000003|1.8888|82.55000000000001|6|1|0.6521739130434783|7|3|1|31|0|0.7072225743042463|0.5648794081931842|2.2132687385674323|-0.6475889430251162|1|0|False|1|1
64908|3,3-diphenylpropanehydrazide|NNC(=O)CC(c1ccccc1)c1ccccc1|18|240.306|2.1985|55.12|2|2|0.1333333333333333|4|2|2|18|0|0.4887854903158316|0.460679999594717|1.7577896863469444|-0.7074150852899721|1|0|False|1|1
64909|2,3-diphenylpropanehydrazide|NNC(=O)C(Cc1ccccc1)c1ccccc1|18|240.306|2.0028|55.12|2|2|0.1333333333333333|4|2|2|18|2|0.4876907527789971|0.4593538157820996|2.1545741182130502|-0.5138532177609278|1|0|False|1|1
64910|2-(4-methoxyphenyl)-3-phenylpropanehydrazide|COc1ccc(C(Cc2ccccc2)C(=O)NN)cc1|20|270.332|2.0114|64.35|3|2|0.1875|5|2|2|20|2|0.4960643097854709|0.6132822142229029|2.2246553035577605|-0.5241080911489251|1|0|False|1|1
64911|3-(4-methoxyphenyl)-2-phenylpropanehydrazide|COc1ccc(CC(C(=O)NN)c2ccccc2)cc1|20|270.332|2.0114|64.35|3|2|0.1875|5|2|2|20|2|0.4960643097854709|0.6132822142229029|2.223518461452496|-0.5267785273313251|1|0|False|1|1
64912|2,3-bis(4-methoxyphenyl)propanehydrazide|COc1ccc(CC(C(=O)NN)c2ccc(OC)cc2)cc1|22|300.358|2.02|73.58|4|2|0.2352941176470588|6|2|2|22|2|0.4861400634391593|0.7509961740064982|2.292692433068895|-0.4117139010759318|1|0|False|1|1
64913|3-[(2-carboxy-1-phenylethyl)disulfanyl]-3-phenylpropanoic acid|O=C(O)CC(SSC(CC(=O)O)c1ccccc1)c1ccccc1|24|362.472|4.799800000000003|74.6|4|2|0.2222222222222222|9|2|2|24|4|0.6242393894924874|0.6966894264525328|3.240332369348465|0.0700780734987499|1|0|False|1|1
64916|2-benzylheptan-1-ol|CCCCCC(CO)Cc1ccccc1|15|206.329|3.417900000000002|20.23|1|1|0.5714285714285714|7|1|1|15|2|0.6777124623799512|0.212684109176397|2.1668991593118268|1.0362409445949667|1|0|False|1|1
64917|2-[(4-carbamimidoylphenyl)sulfonylamino]-N,3-diphenylpropanamide|N=C(N)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)cc1|30|422.5100000000001|2.49897|125.14|4|4|0.0909090909090909|8|3|3|30|2|0.3286736539938019|0.5765550250899644|2.381770225829495|-0.9665388280175338|1|0|False|1|1
64918|N-(4-carbamimidoylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide|Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C(=N)N)cc2)cc1|31|436.53700000000015|2.8073900000000007|125.14|4|4|0.1304347826086956|8|3|3|31|2|0.3199751940953935|0.5823620648385466|2.431388206882499|-1.0673566206294776|1|0|False|1|1
64919|N-(3-carbamimidoylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide|Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cccc(C(=N)N)c2)cc1|31|436.53700000000015|2.8073900000000007|125.14|4|4|0.1304347826086956|8|3|3|31|2|0.3199751940953935|0.5823620648385466|2.4672051830098187|-1.1849847498195103|1|0|False|1|1
64920|3-(4-cyclohexylphenyl)-3-hydroxy-4-methylpentanoic acid|CC(C)C(O)(CC(=O)O)c1ccc(C2CCCCC2)cc1|21|290.403|4.052600000000003|57.53|2|2|0.6111111111111112|5|2|1|21|2|0.8596837552830465|0.3609263330537245|2.7662777258342857|0.0860910627966762|1|0|False|1|1
64921|3-phenyl-3-phenylsulfanyl-1-piperidin-1-ylpropan-1-one|O=C(CC(Sc1ccccc1)c1ccccc1)N1CCCCC1|23|325.47700000000026|4.9226000000000045|20.31|2|0|0.35|5|3|2|23|2|0.7270719759694417|0.341611475150981|2.441484925341156|-1.004311900568831|1|0|False|1|1
64927|4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid|CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12|22|319.88000000000005|4.810600000000004|28.16|3|1|0.5|8|2|2|22|2|0.75641175721287|0.5193199580384674|2.670786229594949|-1.2683718846651864|1|0|False|1|1
64928|2-[4-(4-chlorophenoxy)phenoxy]propanoic acid|CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O|20|292.718|3.984200000000003|55.760000000000005|3|1|0.1333333333333333|5|2|2|20|2|0.9052493127853468|0.6137993767198919|2.0706858992778283|-0.761911626181165|1|0|False|1|1
64929|2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid|CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O|22|318.75600000000003|3.8130000000000033|63.60000000000001|3|1|0.1764705882352941|5|2|2|22|0|0.8513366731464941|0.6460779585303031|1.8304618187252188|-0.4750332713272362|1|0|False|1|1
64931|4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|21|290.32300000000004|1.2575999999999998|105.51|7|2|0.2857142857142857|5|2|2|21|0|0.8533555071280713|0.603270880701453|2.211310994437476|0.0724671855867476|1|0|False|1|1
64932|4-amino-N-pyrimidin-2-ylbenzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|21|290.32300000000004|1.2575999999999998|105.51|7|2|0.2857142857142857|5|2|2|21|0|0.8533555071280713|0.603270880701453|2.211310994437476|0.0724671855867476|1|0|False|1|1
64933|4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|21|290.32300000000004|1.2575999999999998|105.51|7|2|0.2857142857142857|5|2|2|21|0|0.8533555071280713|0.603270880701453|2.211310994437476|0.0724671855867476|1|0|False|1|1
64934|4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|21|290.32300000000004|1.2575999999999998|105.51|7|2|0.2857142857142857|5|2|2|21|0|0.8533555071280713|0.603270880701453|2.211310994437476|0.0724671855867476|1|0|False|1|1
64935|4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|21|290.32300000000004|1.2575999999999998|105.51|7|2|0.2857142857142857|5|2|2|21|0|0.8533555071280713|0.603270880701453|2.211310994437476|0.0724671855867476|1|0|False|1|1
64936|sulfuric acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|21|290.32300000000004|1.2575999999999998|105.51|7|2|0.2857142857142857|5|2|2|21|0|0.8533555071280713|0.603270880701453|2.211310994437476|0.0724671855867476|1|0|False|1|1
64937|4-amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|21|290.32300000000004|1.2575999999999998|105.51|7|2|0.2857142857142857|5|2|2|21|0|0.8533555071280713|0.603270880701453|2.211310994437476|0.0724671855867476|1|0|False|1|1
64938|4-amino-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|21|290.32300000000004|1.2575999999999998|105.51|7|2|0.2857142857142857|5|2|2|21|0|0.8533555071280713|0.603270880701453|2.211310994437476|0.0724671855867476|1|0|False|1|1
64939|4-amino-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzenesulfonamide|COc1nsnc1NS(=O)(=O)c1ccc(N)cc1|18|286.338|0.9297000000000002|107.2|7|2|0.1111111111111111|4|2|2|18|0|0.8095503541682141|0.5798089162017265|2.5285800413765305|-1.5537084386003055|1|0|False|1|1
64940|4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine|O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O|29|388.37500000000006|4.391400000000003|115.06|4|4|0.0434782608695652|4|4|4|29|0|0.412099486388785|0.5191575213455669|2.3295384257947287|0.1897742940148241|1|0|False|1|1
64941|2-bromo-N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]phenyl]acetamide;hydrobromide|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)cc1|31|488.34200000000016|3.3747000000000016|134.61|8|3|0.1904761904761904|8|3|3|31|0|0.411119646094614|0.5605362923910614|2.4778888494909914|-0.4903599036832966|1|0|False|1|1
64942|2-bromo-N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]phenyl]acetamide|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)cc1|31|488.34200000000016|3.3747000000000016|134.61|8|3|0.1904761904761904|8|3|3|31|0|0.411119646094614|0.5605362923910614|2.4778888494909914|-0.4903599036832966|1|0|False|1|1
64944|2',7'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21|27|401.2010000000001|4.972600000000004|75.99000000000001|5|2|0.05|0|5|3|27|0|0.5203992269139676|0.723777263635568|3.228041380935519|0.3423012232471593|1|1|False|1|1
64948|4-(4-carbamimidoylphenoxy)benzenecarboximidamide|N=C(N)c1ccc(Oc2ccc(C(=N)N)cc2)cc1|19|254.293|2.0470400000000004|108.97|3|4|0.0|4|2|2|19|0|0.4947909617270124|0.4010459096092662|1.870703515367769|-0.1070046063775052|0|0|False|1|1
64949|4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide|N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1|23|312.373|2.10264|118.2|4|4|0.1764705882352941|8|2|2|23|0|0.3389049517798395|0.4842865472934147|1.955208885399868|-0.1966060130268565|0|0|False|1|1
64951|8-aminonaphthalene-1,3,6-trisulfonic acid|Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12|23|383.3810000000001|0.1621|189.13|7|4|0.0|3|2|2|23|0|0.4193654464225556|0.3272096535581764|2.6907932279933906|-0.3169631704050086|1|0|False|1|1
64952|N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1|20|292.32|1.2358|101.05|5|2|0.0833333333333333|4|2|2|20|0|0.8824031693281056|0.715977228949904|1.8778317294573728|-1.9328151804554896|1|0|False|1|1
64955|4-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid|CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12|23|361.35300000000007|0.9972|158.06999999999996|6|4|0.0833333333333333|3|2|2|23|0|0.5892850454783751|0.4108809301248106|2.518231311435372|-0.2595642551992738|1|0|False|1|1
64957|2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;chloride|O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1|27|470.25000000000006|3.7238000000000016|77.73000000000002|5|0|0.0|4|4|4|27|0|0.197256564698151|0.6973368045770449|2.657033654145714|-1.4581859203396297|1|0|False|1|1
64958|2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium|O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1|27|470.25000000000006|3.7238000000000016|77.73000000000002|5|0|0.0|4|4|4|27|0|0.197256564698151|0.6973368045770449|2.657033654145714|-1.4581859203396297|1|0|False|1|1
64959|9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione|O=c1[nH]c(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1|20|284.228|-2.9756|153.46|8|5|0.5|2|3|2|20|8|0.3941400556858561|0.1960836282222253|3.780715941255296|1.01042710944925|1|0|False|1|1
64965|2-(3,5-diphenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole;bromide|Cc1nc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)sc1C|24|334.4280000000001|3.284340000000002|47.48|5|0|0.1111111111111111|3|4|4|24|0|0.5402532840842089|0.5602647195882761|2.674062034759249|-1.0459983659732877|1|0|False|1|1
64966|2-(3,5-diphenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole|Cc1nc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)sc1C|24|334.4280000000001|3.284340000000002|47.48|5|0|0.1111111111111111|3|4|4|24|0|0.5402532840842089|0.5602647195882761|2.674062034759249|-1.0459983659732877|1|0|False|1|1
64967|1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione|CC1(C)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O1|20|284.26800000000003|-1.0535999999999992|102.78|7|2|0.6666666666666666|2|3|1|20|8|0.717852404048643|0.3478262479030871|3.775716220975575|1.098429220165685|1|0|False|1|1
64973|4-amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one|Nc1nc(=O)n(C2C=CC(CO)O2)cc1F|16|227.195|-0.5895000000000004|90.37|6|2|0.3333333333333333|2|2|1|16|4|0.6589164760000301|0.3794010087669375|3.8286366462189134|0.6880045933177936|1|0|False|1|1
64975|[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methanol|Nc1ncnc2c1ncn2C1C=CC(CO)O1|17|233.231|-0.1456000000000003|99.08|7|2|0.3|2|3|2|17|4|0.6999477706809814|0.4769705521913062|3.67490009308505|0.9504499972889764|1|0|False|1|1
64976|[(2S,5R)-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methanol|Nc1nc(N)c2ncn(C3CCC(CO)O3)c2n1|18|250.262|-0.3394000000000005|125.1|8|3|0.5|2|3|2|18|4|0.665303464082488|0.3615644245405234|3.461527208544931|0.5460567706671444|1|0|False|1|1
64977|[(2S,5R)-5-(2,6-diaminopurin-9-yl)-2,5-dihydrofuran-2-yl]methanol|Nc1nc(N)c2ncn(C3C=CC(CO)O3)c2n1|18|248.246|-0.5634000000000003|125.1|8|3|0.3|2|3|2|18|4|0.607819694805228|0.359067441776592|3.748552547911447|0.6709182829126443|1|0|False|1|1
64981|(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one|COc1cc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)ccc1O|27|372.4170000000001|2.992400000000002|74.22000000000001|6|1|0.3809523809523809|7|3|2|27|4|0.7534384443107306|0.7776812355552193|3.0475683469154493|1.3060331294360925|1|0|False|1|1
64983|7-chloro-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1|18|259.696|2.4576|57.25|2|2|0.0769230769230769|1|3|2|18|0|0.8120789708116596|0.3889818448419418|2.821512467412033|-0.4675161098209612|1|0|False|1|1
64984|1-(benzenesulfonyl)-2-nitrobenzene|O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1|18|263.27399999999994|2.4276|77.28|4|0|0.0|3|2|2|18|0|0.6290328692417398|0.5516223899423537|1.757487733684222|-1.7149799277880555|1|0|False|1|1
64987|1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid|CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O|19|287.21599999999995|-0.0512000000000001|136.38000000000002|7|3|0.4444444444444444|5|2|2|19|2|0.6508142768259144|0.4898283804838609|3.381938996692396|-0.2269515785588367|1|0|False|1|1
64988|2-(2,6-diaminopurin-9-yl)ethoxymethylphosphonic acid|Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1|19|288.20399999999995|-0.8575000000000002|162.39999999999998|8|4|0.375|5|2|2|19|0|0.4046737935080397|0.3040447813969835|2.895902789678365|-0.6498689146828579|0|0|False|1|1
64990|4-amino-1-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2OC(CO)CC2F)c(=O)n1|16|229.211|-0.5566|90.37|6|2|0.5555555555555556|2|2|1|16|6|0.7092691902280303|0.3804600587895659|3.8343420297744624|0.9733806188652688|1|0|False|1|1
64993|1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione|Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O|21|308.359|0.9626199999999988|84.32|6|2|0.2857142857142857|6|2|2|21|0|0.613280825466563|0.7173686786994915|2.5475075056994445|-0.7173370915457524|1|0|False|1|1
64997|1-(ethoxymethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione|CCOCn1c(Sc2ccccc2)c(CC)c(=O)[nH]c1=O|21|306.38700000000006|2.2442|64.09|5|1|0.3333333333333333|6|2|2|21|0|0.8314111342900438|0.7661441545339795|2.4984217169119614|-0.9993468664344192|1|0|False|1|1
64998|5-ethyl-2-methoxy-3-methyl-6-[2-(3-methyl-4-phenylbut-3-enyl)-1,3-oxazol-4-yl]pyran-4-one|CCc1c(-c2coc(CCC(C)=Cc3ccccc3)n2)oc(OC)c(C)c1=O|28|379.4560000000002|5.210320000000006|65.47|5|0|0.3043478260869565|7|3|3|28|0|0.5636539547137598|0.767660397749138|3.0580461035721083|0.5166080116663214|0|0|False|1|1
65001|2-[2-(5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]isoindole-1,3-dione|CCc1cc(CCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C|23|310.35300000000007|2.08442|70.24000000000001|3|1|0.2777777777777778|4|3|2|23|0|0.8790587477721789|0.6231795112288276|2.2522397729738337|-1.0341762336060087|1|0|False|1|1
65002|3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one|CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(=O)[nH]c1C|23|352.2210000000001|4.305820000000002|70.92|4|2|0.25|4|3|3|23|0|0.7342128777290101|0.8532270833025806|2.84313736912768|-1.111095101080139|1|0|False|1|1
65013|6-benzyl-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione|CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O|22|302.374|2.2448|64.09|4|1|0.4117647058823529|6|2|2|22|0|0.8898147013540008|0.736027056510485|2.390722600566328|-0.4870386301785227|1|0|False|1|1
65014|1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;octahydrochloride|c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1|36|502.7960000000004|0.4158000000000064|78.66|8|6|0.7857142857142857|4|3|1|36|0|0.3537783759817374|0.1931473042950565|3.0317959544407387|-0.3995920460254278|0|0|False|1|1
65015|1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane|c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1|36|502.7960000000004|0.4158000000000064|78.66|8|6|0.7857142857142857|4|3|1|36|0|0.3537783759817374|0.1931473042950565|3.0317959544407387|-0.3995920460254278|0|0|False|1|1
65029|8,9-dihydroxy-2-methyl-4-oxo-5H-pyrano[3,2-c]chromene-10-carboxylic acid|Cc1cc(=O)c2c(o1)-c1c(cc(O)c(O)c1C(=O)O)OC2|21|290.22700000000003|1.61702|117.20000000000002|6|3|0.1428571428571428|1|3|2|21|0|0.6828313000680402|0.4810778567434643|3.0684946325779183|1.6478518874169474|1|0|True|1|1
65031|2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one|Nc1nc(=O)ccn1C1OC(CO)C(O)C1O|17|243.219|-2.563|130.83|8|4|0.5555555555555556|2|2|1|17|8|0.4489304892314893|0.1886034412506251|3.93192739051986|1.143928670235841|1|0|False|1|1
65033|(2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine|CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21|35|478.6330000000004|5.101800000000005|52.52000000000001|6|0|0.5517241379310345|7|5|2|35|6|0.5541183560163545|0.6569529603132872|3.809173127704968|0.8448882717972968|0|1|False|1|1
65035|(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid|O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O|26|360.3180000000001|1.7612999999999996|144.52|7|5|0.1111111111111111|6|2|2|26|2|0.2976482103733651|0.3160389530601178|2.90300991682939|1.1276857593676537|1|0|True|1|1
65039|3,3-dimethyl-7-oxo-6-(2-phenoxybutanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|26|378.4500000000001|1.4756999999999998|95.94|5|2|0.5|6|3|1|26|8|0.7281454972962289|0.5776747111157495|3.5417474369625044|0.2586849373159464|1|0|False|1|1
65042|2-[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxybenzoic acid|O=C(CCC(=O)Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O|26|358.3020000000001|2.3742|127.2|6|2|0.1111111111111111|7|2|2|26|0|0.5702928075142165|0.7078873053968083|2.013587181771353|-0.154335146953173|1|0|False|1|1
65043|(7-aminophenothiazin-3-ylidene)azanium;chloride|Nc1ccc2nc3ccc(=[NH2+])cc-3sc2c1|16|228.3|0.6431000000000001|64.5|3|2|0.0|0|3|1|16|0|0.4379539894616964|0.3091072475342931|3.073985264645991|-1.3972051422743628|1|0|False|1|1
65044|7-iminophenothiazin-3-amine|N=c1ccc2nc3ccc(N)cc3sc-2c1|16|227.292|2.46277|62.760000000000005|4|2|0.0|0|3|1|16|0|0.4574855395717274|0.3693684627966052|2.5951702144787667|-1.2077907470062124|1|0|False|1|1
65045|7-iminophenothiazin-3-amine;hydrochloride|N=c1ccc2nc3ccc(N)cc3sc-2c1|16|227.292|2.46277|62.760000000000005|4|2|0.0|0|3|1|16|0|0.4574855395717274|0.3693684627966052|2.5951702144787667|-1.2077907470062124|1|0|False|1|1
65049|1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O|18|258.23|-2.54348|124.78|7|4|0.6|2|2|1|18|8|0.4628801121855684|0.2223621040458059|3.4482133166110174|1.2290593987107328|1|0|False|1|1
65050|4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one|Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1I|17|353.116|-0.9292000000000002|110.6|7|3|0.5555555555555556|2|2|1|17|6|0.5929292401778488|0.3330120451334734|3.779419211973588|0.9753883621733944|1|0|False|1|1
65054|N-benzyl-2-phenylethanamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O|23|334.39700000000005|0.8607999999999998|86.71000000000001|4|2|0.4375|4|3|1|23|6|0.7977632704521287|0.5183390095399674|3.200273387340024|0.3406927916463306|1|0|False|1|1
65055|N-benzyl-2-phenylethanamine|c1ccc(CCNCc2ccccc2)cc1|16|211.30800000000005|3.018900000000001|12.03|1|1|0.2|5|2|2|16|0|0.7495736490893995|0.2673083882943485|1.2848830907329472|-0.6165788101307812|1|0|False|1|1
65057|2,3-diphenylcycloprop-2-en-1-one|O=c1c(-c2ccccc2)c1-c1ccccc1|16|206.244|3.256400000000002|17.07|1|0|0.0|2|3|3|16|0|0.6286241663383973|0.2272227417313514|1.5558322815002263|0.17075991662875|1|0|False|1|1
65060|2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide|N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1|21|281.32300000000004|2.36554|136.49|4|5|0.0|5|2|2|21|0|0.2488000400975037|0.3466271671100466|2.4913648720618973|-0.4697403490551237|0|0|True|1|1
65062|1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione|Cc1cn(C2CC(O)C(CO)O2)c(=O)n(C)c1=O|18|256.258|-1.503879999999999|93.69|7|2|0.6363636363636364|2|2|1|18|6|0.6711301402072689|0.3406544700032995|3.511937913984479|0.8810241215972335|1|0|False|1|1
65067|2,5-dithiophen-2-ylthiophene|c1csc(-c2ccc(-c3cccs3)s2)c1|15|248.397|5.2051000000000025|0.0|3|0|0.0|2|3|3|15|0|0.5840883477323278|0.4808857389033249|2.2346100418808383|-0.8058087977030066|0|0|False|1|1
65068|(2S)-2-amino-6-(2,4-dinitroanilino)hexanoic acid|NC(CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O|22|312.28200000000004|1.4971|161.63|7|3|0.4166666666666667|9|1|1|22|2|0.3506628846902247|0.2961667498665737|2.655135684950965|-0.7726622146633407|1|0|False|1|1
65069|4-(pyridin-2-yldiazenyl)benzene-1,3-diol|Oc1ccc(N=Nc2ccccn2)c(O)c1|16|215.21200000000005|2.908200000000001|78.07000000000001|5|2|0.0|2|2|2|16|0|0.7557333061131954|0.6107572256047376|2.626914027187796|-0.4151944817001313|1|0|True|1|1
65077|5-(dimethylamino)naphthalene-1-sulfonamide|CN(C)c1cccc2c(S(N)(=O)=O)cccc12|17|250.32299999999995|1.5532|63.4|3|1|0.1666666666666666|2|2|2|17|0|0.8792563755981795|0.502559946734316|1.992790996556277|-1.3624118749407703|1|0|False|1|1
65080|(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol|OCC1OC(Oc2ccccc2)C(O)C(O)C1O|18|256.254|-1.1347000000000005|99.38|6|4|0.5|3|2|1|18|10|0.5456992480000845|0.2901471958913428|3.18342177267696|1.7518353831282163|1|0|False|1|1
65084|(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2|22|306.27000000000004|1.2517|130.61|7|6|0.2|1|3|2|22|4|0.4370937349229983|0.2092910538991043|3.520933556029366|2.272307067475177|0|0|True|1|1
65085|6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one|Nc1[nH]c(=O)nc2c1ncn2C1OC(CO)C(O)C1O|20|283.244|-2.6867|159.51|9|5|0.5|2|3|2|20|8|0.3981374161148042|0.1695576610049849|3.9042488083881626|1.0658941228007648|0|0|False|1|1
65089|2-amino-3-(4-nitrophenyl)propanoic acid|NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O|15|210.189|0.5492000000000001|106.46|4|2|0.2222222222222222|4|1|1|15|2|0.5570280226565173|0.4364377726361462|2.2156158051078894|-0.2806966434121399|1|0|False|1|1
65090|9-hydroxyfuro[3,2-g]chromen-7-one|O=c1ccc2cc3ccoc3c(O)c2o1|15|202.165|2.244800000000001|63.58|4|1|0.0|0|3|3|15|0|0.5675926168230285|0.5514429319314136|2.740906285172432|1.3855312143341334|1|0|False|1|1
65093|2-(pyridin-2-yldisulfanyl)pyridine|c1ccc(SSc2ccccn2)nc1|14|220.32200000000003|3.2760000000000016|25.78|4|0|0.0|3|2|2|14|0|0.7413472055277815|0.4224525039434412|2.473480585692137|-0.5840135178447927|1|0|False|1|1
65095|9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one|Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=O|20|282.25600000000003|-2.2585|122.63000000000002|9|3|0.5454545454545454|2|3|2|20|8|0.5678784864649092|0.3221847981314402|3.660833423772777|1.0730698943941597|1|0|False|1|1
65102|(2R,3R,4S,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol|Nc1ncnc2c1ncn2C1OC(CO)C(N)C1O|19|266.261|-2.013599999999999|145.33|9|4|0.5|2|3|2|19|8|0.4873203172630455|0.2320173739636957|3.783074464767713|1.0902422222789263|0|0|False|1|1
65104|2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoic acid|NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O|23|312.369|1.3684999999999996|92.42|3|3|0.2222222222222222|7|2|2|23|4|0.7197200780019242|0.5775988735972163|2.328021510277983|0.1468692057835912|1|0|False|1|1
65108|3,4-dibutoxycyclobut-3-ene-1,2-dione|CCCCOc1c(OCCCC)c(=O)c1=O|16|226.272|1.6404|52.6|4|0|0.6666666666666666|8|1|1|16|0|0.4992260233683951|0.3702553858289896|2.239962461362317|0.0165625030375249|1|0|False|1|1
65112|N-[3-hydroxy-1-(4-nitrophenyl)-1-oxopropan-2-yl]acetamide|CC(=O)NC(CO)C(=O)c1ccc([N+](=O)[O-])cc1|18|252.226|0.2744999999999999|109.54000000000002|5|2|0.2727272727272727|5|1|1|18|2|0.4438982755106044|0.4782031001379783|2.503310804603581|-0.6246428876706499|1|0|False|1|1
65114|5-amino-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazin-3-one|Nc1cnn(C2OC(CO)C(O)C2O)c(=O)n1|17|244.207|-3.168|143.72000000000003|9|4|0.625|2|2|1|17|8|0.4262474653048269|0.1600443394800391|3.9035668554028025|0.9320683538900766|1|0|False|1|1
65115|(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol|O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1|21|301.251|-1.2265000000000008|142.52|8|4|0.5|4|2|1|21|10|0.3998810007421199|0.224607046344377|3.3662821938378613|1.060305795711476|1|0|False|1|1
65117|2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoic acid|CC(C)(S)C(N=Cc1nc(Cc2ccccc2)oc1O)C(=O)O|23|334.39700000000005|2.5515000000000003|95.92|6|3|0.3125|6|2|2|23|2|0.5571945465911143|0.6749734122145848|3.7957065801569296|-0.1656780450287217|1|0|False|1|1
65119|1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O|16|226.232|-0.4850800000000001|84.32|5|2|0.6|2|2|1|16|4|0.712650564988551|0.4090542321473474|3.275517415449684|0.7899238315053251|1|0|False|1|1
65120|1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(O)C(C)O2)c(=O)[nH]c1=O|16|226.232|-0.4866799999999999|84.32|5|2|0.6|1|2|1|16|6|0.6766157228225351|0.3809477464707061|3.502124205738033|0.6005097045765125|1|0|False|1|1
65122|1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)cyclopropyl]benzene|Clc1ccc(C2(c3ccc(Cl)cc3)CC2(Cl)Cl)cc1|19|332.057|5.857100000000002|0.0|0|0|0.2|2|3|2|19|0|0.6046711608367125|0.2920551710534721|2.375367286719783|-0.0831154374195579|0|0|False|1|1
65123|benzo[b][1,4]benzodioxepin-6-one|O=C1Oc2ccccc2Oc2ccccc21|16|212.204|3.0115000000000016|35.53|3|0|0.0|0|3|2|16|0|0.4970659254006689|0.3215007668492803|2.022346184022636|0.2303387679625625|1|0|False|1|1
65124|(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid|NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O|16|226.188|0.2547999999999999|126.69|5|3|0.2222222222222222|4|1|1|16|2|0.4986355811854937|0.3941016959320116|2.543479018795164|0.0765995310260936|1|0|False|1|1
65126|(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid|CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2|24|332.44000000000005|4.316100000000004|77.76|3|3|0.65|2|3|1|24|4|0.7050178241030508|0.3705467788346698|3.768484108601859|2.17127936615025|1|0|True|1|1
65130|4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide|N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1|26|354.454|3.272940000000001|118.2|4|4|0.3|11|2|2|26|0|0.2811975425163641|0.3929600163269777|1.9918496610228225|-0.1354757568076653|0|0|False|1|1
65132|2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid|O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O|28|385.32800000000015|0.8443999999999998|152.44|7|4|0.1578947368421052|6|3|2|28|0|0.4522280452134974|0.4114329277228516|2.531252483933919|0.3575811898294858|1|0|True|1|1
65134|[9-(2-carboxy-4-thiocyanatophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;chloride|CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|32|444.5360000000002|4.573780000000005|80.48|5|1|0.16|4|4|2|32|0|0.2148955227842212|0.8479512312454134|3.0643237130095926|-0.3894392991122717|1|1|False|1|1
65135|[9-(2-carboxy-4-thiocyanatophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium|CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|32|444.5360000000002|4.573780000000005|80.48|5|1|0.16|4|4|2|32|0|0.2148955227842212|0.8479512312454134|3.0643237130095926|-0.3894392991122717|1|1|False|1|1
65137|(3S,9aS)-3-(1H-imidazol-5-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione|O=C1NC(Cc2cnc[nH]2)C(=O)N2CCCCC12|18|248.286|-0.1683000000000007|78.08999999999999|3|2|0.5833333333333334|2|3|1|18|4|0.7625586034860272|0.3514092441247073|3.273634796432157|0.6283819465763556|1|0|False|1|1
65138|2-[(4-aminobenzoyl)amino]pentanedioic acid|Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1|19|266.253|0.3166000000000007|129.72|4|4|0.25|6|1|1|19|2|0.5483645733764452|0.3167634588319731|2.207400883222157|-0.0015338338959789|1|0|False|1|1
65139|[(1R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;butanedioic acid|Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1|21|286.33900000000006|1.0922999999999998|101.88|7|3|0.5|4|4|2|21|4|0.7272302824304794|0.532844209200051|3.688999973120933|0.026597937866581|1|0|False|1|1
65140|[(1R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol|Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1|21|286.33900000000006|1.0922999999999998|101.88|7|3|0.5|4|4|2|21|4|0.7272302824304794|0.532844209200051|3.688999973120933|0.026597937866581|1|0|False|1|1
65141|[(1R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;sulfuric acid|Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1|21|286.33900000000006|1.0922999999999998|101.88|7|3|0.5|4|4|2|21|4|0.7272302824304794|0.532844209200051|3.688999973120933|0.026597937866581|1|0|False|1|1
65148|(2R,3S,5R)-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol|OCC1OC(n2cnc3cncnc32)CC1O|17|236.231|-0.5330000000000004|93.29|7|2|0.5|2|3|2|17|6|0.7275141522738137|0.4792457345629116|3.60932295915808|0.660166693588347|1|0|False|1|1
65149|2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline|Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1|28|360.4600000000001|6.733840000000004|25.78|2|0|0.0769230769230769|2|5|5|28|0|0.3260083915424476|0.2534532926468049|2.0157184548347367|-0.3411828145574893|0|0|False|1|1
65152|9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one|O=C1c2ccccc2C2(c3ccccc3)SCCN12|19|267.35299999999995|3.090300000000001|20.31|2|0|0.1875|1|4|2|19|2|0.7910826308806015|0.2550363598345292|2.8845558605977217|0.0458094537997105|1|0|False|1|1
65159|1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione|O=c1ccn(C2C=CC(CO)O2)c(=O)[nH]1|15|210.189|-1.0175000000000003|84.32|5|2|0.3333333333333333|2|2|1|15|4|0.6119486248145837|0.3982408868206426|3.686246064899272|1.1144300943957|1|0|False|1|1
65161|1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1ccn(C2CCC(CO)O2)c(=O)[nH]1|15|212.205|-0.7935000000000001|84.32|5|2|0.5555555555555556|2|2|1|15|4|0.6722438871426875|0.4007030025414362|3.3669768341300434|0.9964043633490334|1|0|False|1|1
65164|1,1-diethyl-3-(2-hydroxy-1-methylindol-3-yl)iminothiourea|CCN(CC)C(=S)N=Nc1c(O)n(C)c2ccccc12|20|290.39200000000005|3.5943000000000023|53.12|4|1|0.3571428571428571|3|2|2|20|0|0.693927786713291|0.6505141398300598|3.087145725461368|-0.9396888704222146|1|0|True|1|1
65165|9-[(2R,5R)-5-methyloxolan-2-yl]purin-6-amine|CC1CCC(n2cnc3c(N)ncnc32)O1|16|219.248|1.106|78.85000000000001|6|1|0.5|1|3|2|16|4|0.776672967022482|0.5127428407071439|3.4562558313815765|0.5682985809145474|1|0|False|1|1
65166|(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol|CC1OC(n2cnc3c(N)ncnc32)CC1O|17|235.247|0.0768000000000001|99.08|7|2|0.5|1|3|2|17|6|0.7256415168377405|0.4474251316401939|3.598724646756197|0.6429278845689883|1|0|False|1|1
65171|3-ethyl-12H-indolo[2,3-a]quinolizin-5-ium|CCc1ccc2c3[nH]c4ccccc4c3cc[n+]2c1|19|247.32100000000003|3.622200000000002|19.89|0|1|0.1176470588235294|1|4|4|19|0|0.4956760747809287|0.217505395653784|2.6978211962717715|0.5881958440924262|1|0|False|1|1
65181|(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol|OCC1OC(Oc2c[nH]c3ccc(Br)c(Cl)c23)C(O)C(O)C1O|23|408.63200000000006|0.7624999999999997|115.17|6|5|0.4285714285714285|3|3|2|23|10|0.5122112515233057|0.3580897914636547|3.899116229548989|1.3222682518614348|1|0|False|1|1
65182|9-(diethylamino)benzo[a]phenoxazin-5-one|CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1|24|318.37600000000003|4.292200000000004|46.34|4|0|0.2|3|4|2|24|0|0.4174008296523313|0.544342590450941|2.3506000280702857|-0.6492386980499542|1|0|False|1|1
65188|2,2-dimethylpyrano[3,2-g]chromen-8-one|CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1|17|228.247|2.9772000000000007|39.44|3|0|0.2142857142857142|0|3|2|17|0|0.6505833351702568|0.335594791370788|2.7382444664559404|2.1421392903816887|1|0|False|1|1
65189|[9-(2-carboxyethyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;chloride|CN(C)c1ccc2c(CCC(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|25|339.4150000000001|2.6526000000000005|56.690000000000005|3|1|0.3|4|3|1|25|0|0.5864156689046219|0.4433180497392903|2.8071107679492187|-0.0325403193471159|1|0|False|1|1
65190|[9-(2-carboxyethyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium|CN(C)c1ccc2c(CCC(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|25|339.4150000000001|2.6526000000000005|56.690000000000005|3|1|0.3|4|3|1|25|0|0.5864156689046219|0.4433180497392903|2.8071107679492187|-0.0325403193471159|1|0|False|1|1
65191|2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-sulfobenzenesulfonate|CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1|38|558.6780000000002|4.013600000000003|130.96|7|1|0.2962962962962963|8|4|2|38|0|0.1949756882759472|0.6307804646746515|3.34900608523002|-0.4198295693991817|0|1|False|1|1
65192|[6-(diethylamino)-9-(2,4-disulfophenyl)xanthen-3-ylidene]-diethylazanium|CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|38|559.6860000000003|4.356200000000003|128.13|6|2|0.2962962962962963|8|4|2|38|0|0.1852149340368301|0.7244144857589256|3.1435611148158173|-0.3928945185492078|0|1|False|1|1
65193|ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium;chloride|CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C|32|429.5400000000001|4.041040000000003|65.44|4|2|0.2592592592592592|5|4|2|32|0|0.3712253147362704|0.8349783301559545|3.191875588549784|-0.1701943854523249|1|1|False|1|1
65195|[9-(2-carboxyphenyl)-6-(diethylamino)-2,7-dimethylxanthen-3-ylidene]-diethylazanium|CCN(CC)c1cc2oc3cc(=[N+](CC)CC)c(C)cc-3c(-c3ccccc3C(=O)O)c2cc1C|35|471.6210000000002|6.177840000000007|56.69|3|1|0.3333333333333333|7|4|2|35|0|0.2583648913946836|0.7046567636255963|3.0698131904657755|-0.1404003949743626|0|1|False|1|1
65196|sodium;4-[3-(ethylamino)-6-ethylazaniumylidene-2,7-dimethylxanthen-9-yl]benzene-1,3-disulfonate|CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2cc1C|36|529.6160000000001|2.06264|153.54|8|2|0.24|6|4|2|36|0|0.2842328213294891|0.5428338108635228|3.933697140860476|-0.3324886441139415|0|0|False|1|1
65197|4-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-disulfonic acid|CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c-2cc1C|36|530.6240000000001|4.667240000000004|146.26999999999998|7|3|0.24|6|4|2|36|0|0.2407942559323033|0.5825530471314153|3.1066140953345727|-0.3471436214211916|0|1|False|1|1
65198|[6-amino-9-(2-ethoxycarbonylphenyl)-7-methylxanthen-3-ylidene]-dimethylazanium;chloride|CCOC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N)c(C)cc12|30|401.48600000000016|4.303720000000003|68.47|4|1|0.2|3|4|2|30|0|0.2404686552121896|0.7546758121213378|2.732206999771158|-0.0511925716249299|1|1|False|1|1
65199|[6-amino-9-(2-ethoxycarbonylphenyl)-7-methylxanthen-3-ylidene]-dimethylazanium|CCOC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N)c(C)cc12|30|401.48600000000016|4.303720000000003|68.47|4|1|0.2|3|4|2|30|0|0.2404686552121896|0.7546758121213378|2.732206999771158|-0.0511925716249299|1|1|False|1|1
65201|[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydroxide|CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|33|443.5670000000002|5.561000000000005|56.690000000000005|3|1|0.2857142857142857|7|4|2|33|0|0.300056169472732|0.7009887831293303|2.812956181874547|-0.2541859055318089|0|1|False|1|1
65202|[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;perchlorate|CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C|33|443.5670000000002|4.431140000000004|65.44|4|2|0.2857142857142857|6|4|2|33|0|0.3417848240866168|0.8478085146123124|3.1804718146288886|-0.2459829984967939|1|1|False|1|1
65203|[6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;chloride|Nc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[NH2+])cc-3oc2c1|25|331.3510000000001|2.1448|102.05|3|3|0.0|2|4|2|25|0|0.3867087867154495|0.4997151217793973|2.8015587117996112|0.194429038719736|1|0|False|1|1
65204|2-(3-amino-6-iminoxanthen-9-yl)benzoic acid|N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1|25|330.3430000000001|3.964470000000002|100.31|4|3|0.0|2|4|2|25|0|0.3823077955105345|0.5899414741791476|2.480731626209145|0.3562360587593522|1|0|False|1|1
65205|[6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;perchlorate|CCOC(=O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12|35|471.6210000000003|6.039500000000007|45.690000000000005|4|0|0.3333333333333333|8|4|2|35|0|0.1785574350275684|0.6306231893708292|2.834325251600516|-0.3498606197434057|0|1|False|1|1
65206|2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid|CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)O)c-2cc1C|31|414.5050000000001|5.8720400000000055|74.83|4|2|0.2307692307692307|5|4|2|31|0|0.400450113022928|0.8356531924994822|2.76978168768728|-0.2081756342691193|0|1|False|1|1
65209|[6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;chloride|CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1|34|457.5940000000003|5.649400000000005|45.690000000000005|4|0|0.3103448275862069|7|4|2|34|0|0.2043959785772428|0.6512265440328976|2.829836861653787|-0.2815853845617471|0|1|False|1|1
65211|[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium|CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C|33|443.5670000000002|4.431140000000004|65.44|4|2|0.2857142857142857|6|4|2|33|0|0.3417848240866168|0.8478085146123124|3.1804718146288886|-0.2459829984967939|1|1|False|1|1
65212|[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium;tetrafluoroborate|CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C|33|443.5670000000002|4.431140000000004|65.44|4|2|0.2857142857142857|6|4|2|33|0|0.3417848240866168|0.8478085146123124|3.1804718146288886|-0.2459829984967939|1|1|False|1|1
65213|2-(3,6-dichloroxanthen-10-ium-9-yl)benzenesulfonate|O=S(=O)([O-])c1ccccc1-c1c2ccc(Cl)cc2[o+]c2cc(Cl)ccc12|26|405.2580000000001|5.745000000000003|68.5|3|0|0.0|2|4|4|26|0|0.2421335670123415|0.4918609490951789|3.059057308220248|-0.2399106316403|0|1|False|1|1
65214|2-(3,6-dichloroxanthen-10-ium-9-yl)benzenesulfonic acid|O=S(=O)(O)c1ccccc1-c1c2ccc(Cl)cc2[o+]c2cc(Cl)ccc12|26|406.2660000000001|6.087600000000003|65.67|2|1|0.0|2|4|4|26|0|0.2486633344456876|0.4759093457285004|2.7757555168609205|-0.1330200456941076|0|1|False|1|1
65215|[9-(2-carboxyphenyl)-6-(diethylamino)-2,7-dimethylxanthen-3-ylidene]-diethylazanium;perchlorate|CCN(CC)c1cc2oc3cc(=[N+](CC)CC)c(C)cc-3c(-c3ccccc3C(=O)O)c2cc1C|35|471.6210000000002|6.177840000000007|56.69|3|1|0.3333333333333333|7|4|2|35|0|0.2583648913946836|0.7046567636255963|3.0698131904657755|-0.1404003949743626|0|1|False|1|1
65216|[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;perchlorate|CCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc-3oc2c1|24|323.46000000000004|4.195800000000003|19.39|2|0|0.3809523809523809|5|3|1|24|0|0.5177791877226551|0.2389157506085199|2.7324748854379823|-0.3780540543402375|1|0|False|1|1
65217|[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;chloride|COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12|26|345.37800000000004|2.2332|91.05|4|2|0.0476190476190476|2|4|2|26|0|0.3310627209821163|0.6630739149468313|2.8027022545364257|0.1432775042493807|1|0|False|1|1
65219|[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;perchlorate|CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|29|387.4590000000001|4.000600000000002|56.690000000000005|3|1|0.1666666666666666|3|4|2|29|0|0.4264321073475753|0.6241391016249404|2.6527521010084048|-0.1323592660588517|1|0|False|1|1
65220|[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium|CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|29|387.4590000000001|4.000600000000002|56.690000000000005|3|1|0.1666666666666666|3|4|2|29|0|0.4264321073475753|0.6241391016249404|2.6527521010084048|-0.1323592660588517|1|0|False|1|1
65221|[9-(2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium;perchlorate|CNc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[NH+]C)cc-3oc2c1|27|359.4050000000001|2.5556|76.44|3|3|0.0909090909090909|3|4|2|27|0|0.4915290972085618|0.574365108368225|3.0202308569429164|0.0800259222857518|1|0|False|1|1
65222|2-[3-(methylamino)-6-methyliminoxanthen-9-yl]benzoic acid|CN=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(NC)cc3oc-2c1|27|358.3970000000001|4.475000000000002|74.83|4|2|0.0909090909090909|3|4|2|27|0|0.5297875792977292|0.742920407847666|2.683524763036821|-0.0321337176239666|1|0|False|1|1
65223|5-chlorosulfonyl-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate|CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)Cl)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1|38|577.1240000000003|4.694400000000004|110.73000000000002|7|0|0.2962962962962963|8|4|2|38|0|0.1293786023075244|0.5502225933464545|3.3807324165909662|-0.4244756289652082|0|1|False|1|1
65224|[9-(4-chlorosulfonyl-2-sulfophenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium|CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)Cl)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|38|578.1320000000002|5.037000000000004|107.90000000000002|6|1|0.2962962962962963|8|4|2|38|0|0.1352579295452887|0.7423438180618176|3.1752874461767657|-0.3418312106092605|0|1|False|1|1
65228|ethyl-[6-(ethylamino)-9-[2-(2-hydroxyethoxycarbonyl)phenyl]-2,7-dimethylxanthen-3-ylidene]azanium;chloride|CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OCCO)c2cc1C|34|459.5660000000002|3.4035400000000022|85.67|5|3|0.2857142857142857|7|4|2|34|0|0.291370076880037|0.8006318668276183|3.269010900115324|-0.0709008202527117|1|0|False|1|1
65230|[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;acetate|CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|33|443.5670000000002|5.561000000000005|56.690000000000005|3|1|0.2857142857142857|7|4|2|33|0|0.300056169472732|0.7009887831293303|2.812956181874547|-0.2541859055318089|0|1|False|1|1
65231|sodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate|CCN(CC)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1|36|485.5600000000003|2.5897999999999994|99.65|6|0|0.2758620689655172|8|4|2|36|0|0.2810031286946181|0.6465918659522157|3.501983417155609|-0.2434154799934416|1|0|False|1|1
65234|[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chromium(2+);4-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]-3-oxidonaphthalene-1-sulfonate|CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|33|443.5670000000002|5.561000000000005|56.690000000000005|3|1|0.2857142857142857|7|4|2|33|0|0.300056169472732|0.7009887831293303|2.812956181874547|-0.2541859055318089|0|1|False|1|1
65235|3-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-sulfonic acid|Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1c(O)cc(S(=O)(=O)O)c2ccccc12|30|424.4380000000001|3.994920000000002|137.11|7|3|0.05|4|4|4|30|0|0.3358779278548563|0.5559454065871837|2.8622355711997294|-0.5991028269684399|1|0|True|1|1
65236|copper;2,9-dimethyl-1,10-phenanthroline|Cc1ccc2ccc3ccc(C)nc3c2n1|16|208.264|3.399840000000002|25.78|2|0|0.1428571428571428|0|3|3|16|0|0.5290239357548239|0.2666496975083876|2.007975900097497|-0.6076956182447125|1|0|False|1|1
65237|2,9-dimethyl-1,10-phenanthroline|Cc1ccc2ccc3ccc(C)nc3c2n1|16|208.264|3.399840000000002|25.78|2|0|0.1428571428571428|0|3|3|16|0|0.5290239357548239|0.2666496975083876|2.007975900097497|-0.6076956182447125|1|0|False|1|1
65259|2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid|NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O|16|238.674|1.7757|79.11|2|3|0.1818181818181818|3|2|2|16|2|0.7626377539355753|0.4086102002392927|2.4845144833306296|-0.0135856244670768|1|0|False|1|1
65264|1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide;hydrochloride|CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2|23|312.4170000000001|2.3184|50.16|4|1|0.5555555555555556|2|4|2|23|4|0.9256729590726124|0.6019167771347117|3.724570660169542|-1.0600050005909436|1|0|False|1|1
65265|2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid|NC(Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)O|19|271.18499999999995|0.1629999999999998|169.82999999999998|7|3|0.2222222222222222|5|1|1|19|2|0.5016741364008336|0.3097478436383087|2.820893929671504|0.1227630090837631|1|0|False|1|1
65269|(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol|Nc1ncnc2c1ncn2C1CC(CO)C(O)C1O|19|265.273|-1.316400000000001|130.31|8|4|0.5454545454545454|2|3|2|19|8|0.529609582463429|0.2766844548603042|3.7452744647677134|1.138693937381242|1|0|False|1|1
65280|N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1|20|295.32|1.74222|101.3|5|2|0.1666666666666666|4|2|2|20|0|0.8942800879351961|0.7250165342415593|1.959122228957872|-2.33882187441954|1|0|False|1|1
65286|2-chloro-4,6-bis(2-methylbutan-2-yl)phenol|CCC(C)(C)c1cc(Cl)c(O)c(C(C)(C)CC)c1|18|268.8279999999999|5.420800000000005|20.23|1|1|0.625|4|1|1|18|0|0.7729006561246432|0.2206935881534776|2.5061438540855594|-0.470780441566611|0|0|False|1|1
65298|2-ethyl-N-(1-methoxypropan-2-yl)-6-methylaniline|CCc1cccc(C)c1NC(C)COC|15|207.31699999999995|3.004220000000001|21.26|2|1|0.5384615384615384|5|1|1|15|2|0.8010674674886579|0.2556208916326885|2.464542381092884|-1.1545224916329984|1|0|False|1|1
65303|2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide|O=C(NNC(=O)c1ccccc1O)c1ccccc1O|20|272.26|1.1725999999999996|98.66|4|4|0.0|2|2|2|20|0|0.6166794416566426|0.4192075177748727|1.772146015171657|-0.6531750472243999|1|0|False|1|1
65311|1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(O)C(CN)O2)c(=O)[nH]c1=O|17|241.247|-1.5478799999999984|110.33999999999996|6|3|0.6|2|2|1|17|6|0.5804232433002194|0.3303190420799458|3.494766369164223|0.7436813586381589|1|0|False|1|1
65324|4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;hydrochloride|CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1|22|301.386|2.956800000000002|72.72|4|4|0.3333333333333333|7|2|2|22|2|0.593334886982252|0.5335910847435763|2.5038440459721194|0.3852776320989454|1|0|True|1|1
65327|3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine;hydrochloride|CNCCCN1c2ccccc2CCc2ccccc21|20|266.388|3.5328000000000026|15.27|2|1|0.3333333333333333|4|3|2|20|0|0.8516371541172786|0.3504858407725961|1.949028702822989|-0.444993096080695|1|0|False|1|1
65329|(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;hydrochloride|OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1|26|378.31600000000014|4.447900000000003|45.150000000000006|3|2|0.4705882352941176|2|3|2|26|4|0.7594432549357207|0.5507650001418756|3.492235517125338|0.0278368452545461|1|0|False|1|1
65330|[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol|OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1|26|378.31600000000014|4.447900000000003|45.150000000000006|3|2|0.4705882352941176|2|3|2|26|4|0.7594432549357207|0.5507650001418756|3.492235517125338|0.0278368452545461|1|0|False|1|1
65335|5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydrochloride|Clc1ccccc1CN1CCc2sccc2C1|17|263.793|3.959800000000002|3.24|2|0|0.2857142857142857|2|3|2|17|0|0.7928094140981294|0.3624991647935694|1.996883197225172|-2.471695821425853|1|0|False|1|1
65336|1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)imidazol-1-ium;chloride|Clc1ccc(COC(C[n+]2ccn(CCc3ccccc3)c2)c2ccc(Cl)cc2Cl)c(Cl)c1|33|521.2950000000002|7.590000000000004|18.04|2|0|0.1923076923076923|9|4|4|33|2|0.2077410652984253|0.3019294038908302|3.191735533321527|-0.6353990468704729|0|0|False|1|1
65337|1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-(2-phenylethyl)imidazol-1-ium|Clc1ccc(COC(C[n+]2ccn(CCc3ccccc3)c2)c2ccc(Cl)cc2Cl)c(Cl)c1|33|521.2950000000002|7.590000000000004|18.04|2|0|0.1923076923076923|9|4|4|33|2|0.2077410652984253|0.3019294038908302|3.191735533321527|-0.6353990468704729|0|0|False|1|1
65365|6-phenylhex-3-en-1,5-diynylbenzene|C(#Cc1ccccc1)C=CC#Cc1ccccc1|18|228.294|3.6460000000000026|0.0|0|0|0.0|0|2|2|18|0|0.6037508474264269|0.2339621513697697|2.387516011282207|0.2175618618897723|1|0|False|1|1
65372|9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione|O=c1[nH]c(=O)c2ncn(C3CC(O)C(CO)O3)c2[nH]1|19|268.229|-1.9463999999999992|133.23000000000002|7|4|0.5|2|3|2|19|6|0.5001861399702379|0.311995471029695|3.726518655755106|0.7746020177015264|1|0|False|1|1
65373|(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol|COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O|26|362.4220000000001|2.1172|99.38|6|4|0.4|9|2|2|26|4|0.5453087386391281|0.4565922641430903|3.1122204575370382|0.7652335108102462|1|0|False|1|1
65379|1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydroisoquinolin-6-ol;oxalic acid|CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21|34|464.60600000000034|4.798800000000005|63.52000000000001|6|1|0.5357142857142857|6|5|2|34|6|0.6654635233205626|0.8132752629863867|3.8891602715337408|1.1043163325848644|1|1|False|1|1
65380|1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydroisoquinolin-6-ol|CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21|34|464.60600000000034|4.798800000000005|63.52000000000001|6|1|0.5357142857142857|6|5|2|34|6|0.6654635233205626|0.8132752629863867|3.8891602715337408|1.1043163325848644|1|1|False|1|1
65387|N-[4-(4-aminophenyl)sulfonylphenyl]hydroxylamine|Nc1ccc(S(=O)(=O)c2ccc(NO)cc2)cc1|18|264.30600000000004|1.9027|92.42|5|3|0.0|3|2|2|18|0|0.5813668052499499|0.6133430682436294|2.0197089644534554|-0.5093004115249278|1|0|False|1|1
65394|2-[2-(2,4-dichlorophenoxy)phenyl]acetic acid|O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl|19|297.13699999999994|4.4128000000000025|46.53|2|1|0.0714285714285714|4|2|2|19|0|0.9086831715038636|0.4702301363548775|1.7589572163837346|-0.8108947603535842|1|0|False|1|1
65395|4-amino-1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one|Nc1ccn(C2OC(CO)C3OC32)c(=O)n1|16|225.204|-1.5174000000000003|102.9|7|2|0.5555555555555556|2|3|1|16|8|0.5925549050953391|0.3240195485448973|3.815900789044358|1.3309019247502687|1|0|False|1|1
65404|4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine|COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC|21|310.33500000000004|0.8768|116.43|7|2|0.1666666666666666|5|2|2|21|0|0.7870878791639985|0.5962216328631353|2.2528399069043186|-1.0825972155942618|1|0|False|1|1
65405|4-(4-aminophenyl)sulfonylaniline;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine|CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1|17|248.71700000000004|2.5238000000000005|77.82|4|2|0.1666666666666666|2|2|2|17|0|0.856137149346395|0.6077566058905867|2.123367400171162|-0.9261027007434236|1|0|False|1|1
65406|12-(anthracene-9-carbonyl)octadecanoic acid|CCCCCCC(CCCCCCCCCCC(=O)O)C(=O)c1c2ccccc2cc2ccccc12|36|488.7120000000001|9.7479|54.37|2|1|0.5151515151515151|18|3|3|36|2|0.1100750126561099|0.432053815289419|2.8779671330453827|0.2237788639231001|0|0|False|1|1
65407|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol|O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1|29|419.4190000000001|0.6382999999999992|156.66|11|3|0.3529411764705882|6|4|3|29|8|0.2240687672621129|0.3748114130457649|3.635324139532448|-0.1912362237630345|0|0|False|1|1
65408|2-[4-(2-methyl-5-propan-2-ylcyclohexyl)phenoxy]ethanol|CC(C)C1CCC(C)C(c2ccc(OCCO)cc2)C1|20|276.42|4.233500000000004|29.46|2|1|0.6666666666666666|5|2|1|20|6|0.8715976817388891|0.2975602001296434|3.10349721195543|0.8746563249808299|1|0|False|1|1
65410|5-ethyl-6-phenyl-5,6-dihydrobenzo[h]isoquinoline-4,8-diamine|CCC1c2c(N)cncc2-c2ccc(N)cc2C1c1ccccc1|24|315.42|4.552100000000002|64.92999999999999|3|2|0.1904761904761904|2|4|3|24|4|0.6817081083685291|0.61744020920974|3.401076949320922|0.2101829736008042|1|0|False|1|1
65422|2-(3-hydroxypropyl)-6-(3-hydroxypropylamino)benzo[de]isoquinoline-1,3-dione|O=C1c2cccc3c(NCCCO)ccc(c23)C(=O)N1CCCO|24|328.36800000000005|1.6124999999999998|89.87|5|3|0.3333333333333333|7|3|2|24|0|0.5306415027066059|0.7128209327333057|2.2634893650759924|-0.8684452736346584|1|0|False|1|1
65434|(4S,8S)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one|CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1|23|322.401|3.290800000000003|86.99|5|3|0.6111111111111112|0|2|1|23|4|0.6380402391746317|0.39056473269546|3.615583571581956|1.482709892689303|1|0|False|1|1
65435|3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione|O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1|27|364.449|1.9021|61.34|5|1|0.3333333333333333|5|4|3|27|0|0.7512166187103289|0.8734299804061432|1.9875966531720035|-1.3863910369042964|1|0|False|1|1
65436|3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;hydrochloride|O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1|27|364.449|1.9021|61.34|5|1|0.3333333333333333|5|4|3|27|0|0.7512166187103289|0.8734299804061432|1.9875966531720035|-1.3863910369042964|1|0|False|1|1
65437|3-acetamido-2,4,6-triiodo-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]benzoic acid|CNC(=O)CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I|24|670.9670000000002|1.6327999999999998|124.6|4|4|0.2307692307692307|5|1|1|24|0|0.3550248812829512|0.3391609955349876|2.7778965757021776|-0.7101961619467541|0|0|False|1|1
65440|N-(4-chloro-2-methylphenyl)-1,3-dithietan-2-imine|Cc1cc(Cl)ccc1N=C1SCS1|13|229.757|4.073420000000001|12.36|3|0|0.2222222222222222|1|2|1|13|0|0.7198197758802594|0.1916585962730292|2.918158980778056|-1.3172154163459924|1|0|False|1|1
65443|5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-ol|CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCCS1|26|374.5900000000002|7.121200000000008|29.46|3|1|0.6521739130434783|6|3|1|26|4|0.5374014534178251|0.3999826276627632|3.8739569959985776|0.8418024006705195|0|0|False|1|1
65445|7-chloro-1-(2-ethylsulfonylethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one|CCS(=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21|27|408.8820000000001|3.097800000000002|66.81|4|0|0.2631578947368421|5|3|2|27|0|0.7630476683089961|0.6818495336563761|2.5255616541457133|-1.29815168705903|1|0|False|1|1
65446|3-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-5-(morpholin-4-ylmethyl)-1,3-oxazolidin-2-one|Cn1c([N+](=O)[O-])cnc1C=NN1CC(CN2CCOCC2)OC1=O|24|338.3240000000001|-0.1847999999999998|115.32999999999998|9|0|0.6153846153846154|5|3|1|24|2|0.4151204823570542|0.2712964581034781|3.688118906583584|-1.301915332778158|0|0|False|1|1
65449|3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one|O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1|35|496.0010000000002|6.510400000000006|41.03|3|1|0.3214285714285714|7|5|4|35|0|0.3172819239070543|0.633625698427333|2.4528138343049424|-1.1945309080892|0|1|False|1|1
65450|5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine|COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC|24|334.3760000000001|1.2742|114.74|8|2|0.375|8|2|2|24|0|0.6936970547411251|0.5273224023780609|2.3443464664469644|-0.2363671511993041|1|0|False|1|1
65454|1-N,4-N-di(pyrrol-1-yl)cyclohexa-2,5-diene-1,4-diimine|C1=CC(=Nn2cccc2)C=CC1=Nn1cccc1|18|236.278|2.524000000000001|34.58|4|0|0.0|2|3|2|18|0|0.718142040222268|0.423927484118041|3.678257939768264|-0.4231136331162277|1|0|True|1|1
65455|1-(1,3-benzodioxol-5-ylmethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine|CC(C)=CCCC(C)=CCCC(C)=CCN1CCN(Cc2ccc3c(c2)OCO3)CC1|31|424.62900000000025|5.952100000000006|24.94|4|0|0.5555555555555556|10|3|1|31|0|0.4332361883636934|0.3004760750825449|2.710907852262727|0.3859146403202161|0|0|False|1|1
65463|1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride|CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1|31|433.0390000000001|6.544700000000008|6.48|2|0|0.3571428571428571|5|4|3|31|2|0.450917622424228|0.2728603456862203|2.418545063199369|-1.319976209171932|0|0|False|1|1
65464|3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;hydrochloride|CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12|23|309.413|3.4151000000000016|30.29|4|0|0.3157894736842105|7|3|3|23|0|0.6265558693074326|0.5772372974272929|2.0239115295754413|-1.295979169011117|1|0|False|1|1
65467|2-(1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17),15-heptaen-16-yl)-N-benzyl-N-methylethanamine;hydrochloride|CN(CCc1cc2cccc3c2n1-c1ccccc1CC3)Cc1ccccc1|28|366.50800000000015|5.403600000000005|8.17|2|0|0.2307692307692307|5|5|4|28|0|0.4587936330287969|0.2757726153277718|2.36604684030678|-0.8265794552298463|0|0|False|1|1
65468|2-(1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17),15-heptaen-16-yl)-N-benzyl-N-methylethanamine|CN(CCc1cc2cccc3c2n1-c1ccccc1CC3)Cc1ccccc1|28|366.50800000000015|5.403600000000005|8.17|2|0|0.2307692307692307|5|5|4|28|0|0.4587936330287969|0.2757726153277718|2.36604684030678|-0.8265794552298463|0|0|False|1|1
65469|(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid|COc1ccc2c(c1)c(CC(=O)NC(CO)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1|31|444.8710000000001|2.40442|117.86|6|3|0.2272727272727272|7|3|3|31|2|0.5147370600851|0.7640371424390174|2.726256367281937|-0.6452759187946097|1|0|False|1|1
65470|N-(1-cyclohexylpropan-2-yl)-3,3-diphenylpropan-1-amine|CC(CC1CCCCC1)NCCC(c1ccccc1)c1ccccc1|25|335.5350000000001|6.157100000000007|12.03|1|1|0.5|8|3|2|25|2|0.6091748257185423|0.2971111213602351|2.4721110638527577|-0.1223285727987439|0|0|False|1|1
65471|N-(1-cyclohexylpropan-2-yl)-3,3-diphenylpropan-1-amine;hydrochloride|CC(CC1CCCCC1)NCCC(c1ccccc1)c1ccccc1|25|335.5350000000001|6.157100000000007|12.03|1|1|0.5|8|3|2|25|2|0.6091748257185423|0.2971111213602351|2.4721110638527577|-0.1223285727987439|0|0|False|1|1
65472|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one;hydrochloride|CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CC|26|377.9200000000002|2.492800000000001|46.3|6|0|0.5789473684210527|7|3|2|26|0|0.743339931922439|0.5998548292281342|2.328621173455346|-2.184236206959492|1|0|False|1|1
65473|(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea|NC(=O)NC1CCC(=O)c2sccc21|14|210.258|1.4340000000000004|72.19|3|2|0.3333333333333333|1|2|1|14|2|0.7356360847387662|0.3255040606465926|3.146441644777176|-0.6933036711429642|1|0|False|1|1
65474|2-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl)-N,N-dimethylethanamine;hydrochloride|CCn1c2c(c3ccccc31)CCSC2(C)CCN(C)C|21|302.487|4.117400000000004|8.17|3|0|0.5555555555555556|4|3|2|21|2|0.8393331887926345|0.317936932653937|3.379489324989077|-0.2460446771333665|1|0|False|1|1
65483|3-(3-ethyl-1-methylazepan-3-yl)phenol;hydrochloride|CCC1(c2cccc(O)c2)CCCCN(C)C1|17|233.3549999999999|3.1557000000000013|23.47|2|1|0.6|2|2|1|17|2|0.847890441359752|0.230168523124883|2.8174513835291464|0.4533729381069059|1|0|False|1|1
65484|1-(2-cyclohexylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride|CC(C)NCC(O)COc1ccccc1C1CCCCC1|21|291.4350000000001|3.472000000000002|41.49|3|2|0.6666666666666666|7|2|1|21|2|0.8079907975638754|0.4107289781156005|2.505011306736144|-0.3235006269738986|1|0|False|1|1
65485|1-(2-cyclohexylphenoxy)-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1ccccc1C1CCCCC1|21|291.4350000000001|3.472000000000002|41.49|3|2|0.6666666666666666|7|2|1|21|2|0.8079907975638754|0.4107289781156005|2.505011306736144|-0.3235006269738986|1|0|False|1|1
65486|but-2-enedioic acid;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine|Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2|23|325.77400000000006|4.324220000000002|30.18|3|0|0.1111111111111111|1|4|3|23|0|0.6548850850710068|0.4014753383155967|2.568949563183624|-0.6037264823898826|1|0|False|1|1
65488|1-[[(2R)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole|Clc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1|33|481.3790000000001|6.204300000000004|45.510000000000005|5|0|0.1923076923076923|7|5|4|33|4|0.3152430266670078|0.658247819074262|3.2200960102994127|-0.3301134473600029|0|1|False|1|1
65489|6-chloro-3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one|O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3cc(Cl)ccc32)CC1|29|415.8960000000001|4.107100000000004|58.1|4|1|0.3636363636363636|6|4|3|29|0|0.6162794698714226|0.8893220889261945|2.241146293161634|-1.7031981964765557|1|1|False|1|1
65490|N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide|O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1|29|416.8840000000002|3.189000000000002|70.13|4|2|0.3333333333333333|5|4|3|29|0|0.670707936295545|0.9147317989438551|2.1939492588706244|-1.9413882439753447|1|0|False|1|1
65493|5-hydroxy-4-oxo-10-propyl-6,7,8,9-tetrahydrobenzo[g]chromene-2-carboxylic acid|CCCc1c2c(c(O)c3c(=O)cc(C(=O)O)oc13)CCCC2|22|302.32600000000014|3.028100000000001|87.74|4|2|0.4117647058823529|3|3|2|22|0|0.9095405734799108|0.6943276978268204|2.762021970049304|0.8813093385011861|1|0|False|1|1
65494|2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide|CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1|27|386.56100000000015|4.214800000000004|32.78|4|0|0.5|8|3|2|27|0|0.6810921785688574|0.5572764233549024|2.6562011097670144|-1.1753221313557338|1|0|False|1|1
65495|1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid|Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1|24|397.75800000000015|6.518000000000003|17.82|3|0|0.1666666666666666|6|3|3|24|2|0.4710605975806781|0.4773226011106588|2.8419713264143933|-1.2909439411456127|0|0|False|1|1
65501|4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbutan-1-ol;hydrochloride|CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1|25|338.49500000000006|4.360600000000004|36.36|3|1|0.5|6|3|2|25|6|0.8499586361459243|0.5837404034494185|3.404136224169205|-0.7149578414497999|1|0|False|1|1
65502|4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbutan-1-ol|CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1|25|338.49500000000006|4.360600000000004|36.36|3|1|0.5|6|3|2|25|6|0.8499586361459243|0.5837404034494185|3.404136224169205|-0.7149578414497999|1|0|False|1|1
65508|N'-[[2-(1-nitroethyl)phenyl]methyl]ethane-1,2-diamine|CC(c1ccccc1CNCCN)[N+](=O)[O-]|16|223.27599999999995|1.0726|81.19|4|2|0.4545454545454545|6|1|1|16|2|0.4292122340058146|0.4806452585090726|3.0538966511627965|-0.7335168963348|1|0|False|1|1
65510|5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Cl|17|262.649|-1.1693|104.55|6|3|0.5555555555555556|2|2|1|17|6|0.6230056081477686|0.3440664489131914|3.5273861016056944|0.8624966926409414|1|0|False|1|1
65535|N,N-diethyl-2-phenothiazin-10-ylethanamine|CCN(CC)CCN1c2ccccc2Sc2ccccc21|21|298.45500000000004|4.631100000000004|6.48|3|0|0.3333333333333333|5|3|2|21|0|0.7943099929061821|0.2738628148097641|2.099591161415777|-1.2111715784270904|1|0|True|1|1
65537|1-(1-benzothiophen-3-yl)-3-(dimethylamino)propan-1-one;hydrochloride|CN(C)CCC(=O)c1csc2ccccc12|16|233.336|3.035700000000002|20.31|3|0|0.3076923076923077|4|2|2|16|0|0.7564979537061154|0.3682824944998838|2.1361577061175634|-1.3200979222266622|1|0|False|1|1
65538|1-(1-benzothiophen-3-yl)-3-(dimethylamino)propan-1-one|CN(C)CCC(=O)c1csc2ccccc12|16|233.336|3.035700000000002|20.31|3|0|0.3076923076923077|4|2|2|16|0|0.7564979537061154|0.3682824944998838|2.1361577061175634|-1.3200979222266622|1|0|False|1|1
65539|1-(1-benzothiophen-3-yl)-3-morpholin-4-ylpropan-1-one;hydrochloride|O=C(CCN1CCOCC1)c1csc2ccccc12|19|275.373|2.806300000000001|29.540000000000003|4|0|0.4|4|3|2|19|0|0.8036172839854844|0.4858522434572904|2.135949218249792|-1.732846428541832|1|0|False|1|1
65540|1-(1-benzothiophen-3-yl)-3-morpholin-4-ylpropan-1-one|O=C(CCN1CCOCC1)c1csc2ccccc12|19|275.373|2.806300000000001|29.540000000000003|4|0|0.4|4|3|2|19|0|0.8036172839854844|0.4858522434572904|2.135949218249792|-1.732846428541832|1|0|False|1|1
65547|N,2-dimethyl-4-phenyldiazenylaniline|CNc1ccc(N=Nc2ccccc2)cc1C|17|225.29500000000004|4.4521200000000025|36.75|3|1|0.1428571428571428|3|2|2|17|0|0.7694824380627776|0.4766791542592681|2.1627039444779186|-1.0415836454408058|1|0|True|1|1
65549|4-N,5-N-diethyl-1H-imidazole-4,5-dicarboxamide|CCNC(=O)c1nc[nH]c1C(=O)NCC|15|210.237|-0.0909000000000002|86.88|3|3|0.4444444444444444|4|1|1|15|0|0.648660240413066|0.3467343097302198|2.382619422743879|-1.147167542668753|1|0|False|1|1
65552|2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid|O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1|22|747.83|5.230000000000002|66.76|3|2|0.0714285714285714|4|2|2|22|0|0.4213038748967004|0.5732506473353874|2.889486069051163|0.2659065200928182|0|0|False|1|1
65557|3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine;2-hydroxypropanoic acid|CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1|25|329.487|5.4294000000000056|12.03|1|1|0.25|8|3|3|25|2|0.5809007791885076|0.3256324654756129|2.233231230172924|-0.321490283975084|0|0|False|1|1
65558|2-chloro-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide|O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1|35|486.9630000000002|3.544200000000002|106.98|6|4|0.1538461538461538|6|5|3|35|0|0.4271814913748273|0.6215745812665877|2.5553719813413647|-1.0648909655628571|1|0|False|1|1
65559|2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid|NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O|22|525.0800000000002|3.3481000000000014|92.78000000000002|4|3|0.1333333333333333|5|2|2|22|2|0.5216334715000567|0.760362394225359|2.8738179665676533|0.4948790780993091|0|0|False|1|1
65561|5-fluoro-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2OC(CO)C(O)C2F)cc1F|18|264.184|-1.7355999999999996|104.55|6|3|0.5555555555555556|2|2|1|18|8|0.5881633418281514|0.3420779598002927|3.771324855072556|0.5609594754699445|1|0|False|1|1
65563|1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione|C=CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O|19|268.269|-1.0941999999999994|104.54999999999998|6|3|0.5|4|2|1|19|6|0.6015830748834708|0.3948412501486885|3.660804789505246|0.9903822264909052|1|0|False|1|1
65567|19-ethyl-19-hydroxy-7-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione|CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([N+](=O)[O-])ccc3nc2-1|29|393.3550000000001|1.9878|124.56000000000002|8|1|0.25|2|5|3|29|2|0.3135912103639529|0.5246095502281612|3.354386795859388|0.4793926864495758|1|0|False|1|1
65569|3,3-bis(3,5-dibromo-4-hydroxyphenyl)-2-benzofuran-1-one|O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21|28|633.912|6.6101000000000045|66.76|4|2|0.05|2|4|3|28|0|0.3119826205396483|0.7360410153293626|2.941190961246079|0.3390224543055215|0|1|False|1|1
65573|2,2-diphenyl-4-piperidin-1-ylbutanamide|NC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1|24|322.45200000000006|3.3340000000000023|46.330000000000005|2|1|0.3809523809523809|6|3|2|24|0|0.8864697648017135|0.4973187935657648|2.079035441352657|-0.4554704518219|1|0|False|1|1
65585|2-[2-(diethylamino)ethoxy]-N-phenylbenzamide|CCN(CC)CCOc1ccccc1C(=O)Nc1ccccc1|23|312.413|3.659500000000002|41.57|3|1|0.3157894736842105|8|2|2|23|0|0.8085819380975141|0.5668125369920586|1.697955157589217|-1.6280911020455435|1|0|False|1|1
65587|2-[4-(trifluoromethyl)phenyl]indene-1,3-dione|O=C1c2ccccc2C(=O)C1c1ccc(C(F)(F)F)cc1|21|290.23999999999995|3.8682000000000016|34.14|2|0|0.125|1|3|2|21|0|0.7471228598201274|0.2956871753063074|2.093040967912275|-0.495881451082619|1|0|True|1|1
65592|7-bromo-5-methylquinolin-8-ol|Cc1cc(Br)c(O)c2ncccc12|13|238.08400000000003|3.0113200000000004|33.120000000000005|2|1|0.1|0|2|2|13|0|0.7647021848838895|0.3154418104644353|2.1377589807780577|-0.5928899772153153|1|0|False|1|1
65594|(3,6-dihydroxy-1-propan-2-yl-2,3-dihydroindol-5-yl)iminourea|CC(C)N1CC(O)c2cc(N=NC(N)=O)c(O)cc21|19|264.285|1.8164|111.51|5|3|0.4166666666666667|2|2|1|19|2|0.7070098477449538|0.3868065425366951|3.887718530280981|0.0589033446219053|1|0|True|1|1
65597|1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione|Cn1c(=O)c2c(ncn2CCNCc2cccnc2)n(C)c1=O|23|314.34900000000005|-0.3814999999999999|86.74000000000001|8|1|0.3333333333333333|5|3|3|23|0|0.6487417130244597|0.5849871794160324|2.374219062914662|-1.6781870046311342|1|0|False|1|1
65599|1,3-dimethyl-7-(5-oxohexyl)purine-2,6-dione|CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C|20|278.312|0.193|78.89000000000001|7|0|0.5384615384615384|5|2|2|20|0|0.7314900236053012|0.4994605554737468|2.373613231288873|-0.9551064989730048|1|0|False|1|1
65600|1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol|OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2|22|293.41|3.264300000000002|23.47|2|1|0.4|3|5|2|22|2|0.93866999274752|0.374841862728994|3.457353609197246|0.143403186377359|1|0|False|1|1
65601|(7R,8R,9S,13S,14S)-3-hydroxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|CC1Cc2cc(O)ccc2C2CCC3(C)C(=O)CCC3C12|21|284.39899999999994|4.063400000000003|37.3|2|1|0.631578947368421|0|4|1|21|10|0.7796575123728076|0.2433464272135968|3.814144830220213|2.375431811821915|1|0|False|1|1
65605|4-(4,4-dimethyl-3-oxopentyl)-1,2-diphenylpyrazolidine-3,5-dione|CC(C)(C)C(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O|27|364.4450000000001|3.993000000000003|57.690000000000005|3|0|0.3181818181818182|5|3|2|27|0|0.7538604763329971|0.5569238284749025|2.5230508849149444|-0.0379256721411629|1|0|True|1|1
65607|2-(2-benzhydrylpiperidin-1-yl)ethanol|OCCN1CCCCC1C(c1ccccc1)c1ccccc1|22|295.42600000000004|3.665300000000003|23.47|2|1|0.4|5|3|2|22|2|0.909605098907276|0.4066219445435677|2.5428155405321515|0.2503913273392909|1|0|False|1|1
65608|N-methyl-2-phenyl-N-(2-phenylethyl)ethanamine|CN(CCc1ccccc1)CCc1ccccc1|18|239.362|3.403600000000002|3.24|1|0|0.2941176470588235|6|2|2|18|0|0.746487210328512|0.3461034848299245|1.506109765614557|-0.4993804947247944|1|0|False|1|1
65610|2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid|O=C(NCO)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1|27|393.3770000000001|0.5747999999999993|161.89999999999998|6|5|0.0625|6|2|2|27|0|0.4482016584487107|0.3381448255164049|2.1329436333556924|-1.0849774297428818|1|0|False|1|1
65611|magnesium;2-(4-chlorophenoxy)-2-methylpropanoate|CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-]|14|213.64|1.2472999999999996|49.36|3|0|0.3|3|1|1|14|0|0.759418501076922|0.2923864189204762|2.396619463031016|-0.8824628345220142|1|0|False|1|1
65612|2-methoxy-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine|COc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2|25|354.519|5.172300000000005|15.71|4|0|0.4285714285714285|4|4|2|25|2|0.7519481920873915|0.4619789842615975|2.762562104777772|-0.7333355595572558|0|0|False|1|1
65613|N-(2,4-dichlorophenyl)-3-piperidin-1-ylbutanamide|CC(CC(=O)Nc1ccc(Cl)cc1Cl)N1CCCCC1|20|315.2440000000002|4.196400000000003|32.34|2|1|0.5333333333333333|4|2|1|20|2|0.9030820398371476|0.3092102134679885|2.398614745431676|-1.90398020157292|1|0|False|1|1
65615|2-[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]ethanol|OCCN1CCN(CCCN2c3ccccc3Sc3cc(Cl)cnc32)CC1|27|404.9670000000002|3.3377000000000017|42.84|6|1|0.45|6|4|2|27|0|0.796068240167456|0.7216576380637724|2.542119340611148|-1.4338495465193375|1|0|False|1|1
65619|N-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-propan-2-ylamino]methyl]pyridine-3-carboxamide|Cc1c(N(CNC(=O)c2cccnc2)C(C)C)c(=O)n(-c2ccccc2)n1C|28|379.4640000000001|2.481720000000001|72.16|6|1|0.2857142857142857|6|3|3|28|0|0.6681212203054688|0.8564770943184401|2.6393584322366266|-1.364485246193475|1|0|False|1|1
65620|5,7-dibromo-2-methylquinolin-8-ol|Cc1ccc2c(Br)cc(Br)c(O)c2n1|14|316.98|3.773820000000001|33.120000000000005|2|1|0.1|0|2|2|14|0|0.8021873620502079|0.3443726478121612|2.431880180833838|-0.3833324105211214|1|0|False|1|1
65622|(2S,5R,6R)-6-[[2-(2,6-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O|30|469.3500000000002|2.73282|104.53000000000002|6|2|0.3684210526315789|4|4|2|30|6|0.6678601114741575|0.7751739983893007|3.808317781414515|-0.3266209693560466|1|0|False|1|1
65624|4-benzyl-2-[2-(dimethylamino)ethyl]phthalazin-1-one|CN(C)CCn1nc(Cc2ccccc2)c2ccccc2c1=O|23|307.3970000000001|2.5489000000000006|38.13|4|0|0.2631578947368421|5|3|3|23|0|0.7268893499827567|0.6019727077604311|1.9972628498969112|-1.2836303319430695|1|0|False|1|1
65627|2-[5-methoxy-2-methyl-1-(pyridine-3-carbonyl)indol-3-yl]acetic acid|COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1cccnc1|24|324.336|2.668920000000001|81.42|5|1|0.1666666666666666|4|3|3|24|0|0.7977144347219333|0.844559879180211|2.213911564035941|-0.7319263579782498|1|0|False|1|1
65628|4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid|Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21|23|358.26900000000006|3.2646000000000024|58.36000000000001|4|1|0.5|9|2|2|23|0|0.6993362755354798|0.6625469144883437|2.570441696050757|-1.092559868259161|1|0|False|1|1
65634|1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethane-1,1-diamine|CN(C)Cc1ccc(CSCCNC(C[N+](=O)[O-])NCc2ccc3c(c2)OCO3)o1|30|436.5340000000002|2.2853000000000003|102.04|9|2|0.5|13|3|2|30|2|0.2118505758208577|0.4014213059576739|3.480176745875797|-1.06993330751162|1|0|False|1|1
65636|7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CCCN2CCC(C(=O)c3ccc(F)cc3)CC2)n(C)c1=O|31|427.4800000000001|1.5577999999999996|82.13|8|0|0.4545454545454545|6|4|3|31|0|0.5578782811310342|0.5687569464143274|2.4129090086421847|-1.5416855667151677|1|0|False|1|1
65637|3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one|COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC|33|456.58300000000025|3.212800000000001|60.47|6|0|0.5|11|3|2|33|0|0.5175720294120748|0.4990430793441998|2.418285710410526|-0.4514652811167727|1|0|False|1|1
65639|(2R,3S)-2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-3,5,7-triol|Oc1cc(O)c2c(c1)OC(c1ccc3c(c1)OC(c1ccccc1)(c1ccccc1)O3)C(O)C2|34|454.4780000000001|4.807400000000005|88.38000000000001|6|3|0.1428571428571428|3|6|4|34|4|0.4119270538241518|0.6699660914485335|3.5109210115453457|1.3015190782727946|1|1|False|1|1
65642|1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one|O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1|33|439.56300000000033|3.913300000000002|46.3|6|0|0.2592592592592592|7|5|4|33|0|0.4380394807842077|0.6132532655867381|2.462748894691684|-1.4008900425300304|1|0|False|1|1
65647|7-chloro-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonylethyl]-3H-1,4-benzodiazepin-2-one|Cc1ccc(S(=O)(=O)CCN2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)cc1|32|487.4080000000001|4.959720000000004|66.81|4|0|0.1666666666666666|5|4|3|32|0|0.5111684842859714|0.7744906141825462|2.4434386654728595|-1.2580252737069315|1|1|False|1|1
65650|4-(naphthalen-2-ylmethoxy)piperidine|c1ccc2cc(COC3CCNCC3)ccc2c1|18|241.33399999999995|3.1084000000000014|21.26|2|1|0.375|3|3|2|18|0|0.891192232421077|0.3464056335693093|1.9652179900944784|-0.0244688948366444|1|0|False|1|1
65651|N-[[4-chloro-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-2,6-difluorobenzamide|O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1|33|506.21400000000017|6.439600000000001|80.32000000000001|4|2|0.05|4|3|3|33|0|0.3995581786424737|0.9140233956707472|2.502531814628888|-1.9825245375166969|0|0|False|1|1
65652|3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1H-quinazoline-2,4-dione|O=C(c1ccc(F)cc1)C1CCN(CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1|31|423.48800000000017|3.204000000000001|75.17|5|1|0.375|7|4|3|31|0|0.4678134576664208|0.9488189847921624|2.1907405229628125|-1.323424261142326|1|0|False|1|1
65653|3-amino-1-[4-(2-methoxyethyl)phenoxy]-3-methylbutan-2-ol|COCCc1ccc(OCC(O)C(C)(C)N)cc1|18|253.342|1.3524999999999998|64.71|4|2|0.5714285714285714|7|1|1|18|2|0.7696772032749855|0.4927760289299115|2.6752729710086047|0.1917088336114573|1|0|False|1|1
65656|N-[4-[(2-methyl-4-oxo-1,3-benzodioxin-2-yl)oxy]phenyl]acetamide|CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1|23|313.309|2.946900000000001|73.86|5|1|0.1764705882352941|3|3|2|23|2|0.8819268739932753|0.7228401416955862|2.810981068745264|-0.1097329145628304|1|0|False|1|1
65657|1-[(3S)-6-bromo-5-(2-chlorophenyl)-1,3-dimethyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1,3-dihydroxy-2-methylpropan-2-yl)urea|CC1N=C(c2ccccc2Cl)c2c(ccc(NC(=O)NC(C)(CO)CO)c2Br)N(C)C1=O|32|523.8150000000002|3.169600000000001|114.26|5|4|0.3181818181818182|5|3|2|32|2|0.4818960442171711|0.5866006855721324|3.493784707214499|-0.5241666350729499|0|0|False|1|1
65659|4-chloro-N-(3-morpholin-4-ylpropyl)benzamide|O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1|19|282.771|1.7921|41.57000000000001|3|1|0.5|5|2|1|19|0|0.8374759906991263|0.3920978294676765|1.679343209258784|-1.879308493249105|1|0|False|1|1
65661|N-(5-methyl-6,11-dioxobenzo[c][1]benzazepin-10-yl)acetamide|CC(=O)Nc1cccc2c(=O)n(C)c3ccccc3c(=O)c12|22|294.31000000000006|2.0103|68.17|4|1|0.1176470588235294|1|3|3|22|0|0.7462014656004745|0.6374664654863923|2.046425500944638|-0.550391903273527|1|0|False|1|1
65662|11-ethoxy-5-methyl-11H-benzo[c][1]benzazepin-6-one|CCOC1c2ccccc2C(=O)N(C)c2ccccc21|20|267.328|3.4025000000000025|29.54|2|0|0.2352941176470588|2|3|2|20|2|0.8342416025564985|0.298422236350288|2.606418056594197|-0.16126070765404|1|0|False|1|1
65665|4-[2-[4-(benzimidazol-1-yl)butan-2-ylamino]-1-hydroxyethyl]-2-methoxyphenol|COc1cc(C(O)CNC(C)CCn2cnc3ccccc32)ccc1O|26|355.43800000000005|2.852300000000002|79.54|6|3|0.35|8|3|3|26|4|0.5789788267959869|0.7463099463605267|3.0318986280152087|-0.4931815121781729|1|0|False|1|1
65666|2-(pyridin-3-ylmethylsulfanyl)pyrimidine|c1cnc(SCc2cccnc2)nc1|14|203.27|2.1639|38.67|4|0|0.1|3|2|2|14|0|0.5657553515126612|0.453261273450645|2.0494388274503805|-2.102757730009793|1|0|False|1|1
65673|2,7-difluorospiro[fluorene-9,5'-imidazolidine]-2',4'-dione|O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(F)cc12|21|286.237|2.0282|58.2|2|2|0.0666666666666666|0|4|2|21|0|0.7279954727163895|0.3830586204815819|2.990349038157264|-0.4947602666989523|1|0|False|1|1
65674|[4-[3-(tert-butylamino)propoxy]phenyl]-(2-propan-2-ylindolizin-3-yl)methanone|CC(C)c1cc2ccccn2c1C(=O)c1ccc(OCCCNC(C)(C)C)cc1|29|392.5430000000002|5.450700000000005|42.74|4|1|0.4|8|3|3|29|0|0.4093261477880966|0.7849678756886295|2.5752170582733616|-1.009308442274307|0|0|False|1|1
65675|7-phenyl-7-pyridin-3-ylhept-6-enoic acid|O=C(O)CCCCC=C(c1ccccc1)c1cccnc1|21|281.355|4.158300000000003|50.19|2|1|0.2222222222222222|7|2|2|21|0|0.7752429504792505|0.4862355354269324|2.03968044262637|0.1980246427058095|1|0|False|1|1
65676|8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid|O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1|34|454.5700000000001|7.010300000000007|64.35|4|1|0.2413793103448276|12|4|4|34|0|0.2338692894128473|0.5963290551632349|2.2695118616537844|-0.4262646838254029|0|1|False|1|1
65677|14-ethyl-7-fluoro-3-methyl-5-thia-10,14-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16)-pentaene|CCN1CCc2[nH]c3cc(F)c4scc(C)c4c3c2C1|20|288.3910000000001|4.208120000000004|19.03|2|1|0.375|1|4|3|20|0|0.7104950812197967|0.338889868134794|2.982411341950142|-1.365971126870595|1|0|False|1|1
65679|5-methyl-6,6-dioxo-3-pyridin-2-yl-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-dione|CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O|25|357.3470000000001|0.9912|102.48|7|0|0.0625|1|4|3|25|0|0.6434779087810476|0.4689629451763262|2.9244846427700484|-1.203879531581712|1|0|False|1|1
65681|1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione|CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C|17|236.275|0.0896999999999998|61.82|6|0|0.5454545454545454|2|2|2|17|0|0.7420706034222679|0.4506795948898738|2.344297351071326|-1.2673630379401533|1|0|False|1|1
65684|2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole|Cc1ccc2c(c1)C1CN(C)CCC1N2|15|202.301|2.20822|15.27|2|1|0.5384615384615384|0|3|1|15|4|0.6936086446451956|0.1798611696215794|3.1736731029774745|-0.1601353810047399|1|0|False|1|1
65685|2-methyl-N-(2-methylphenyl)-2-(propylamino)propanamide|CCCNC(C)(C)C(=O)Nc1ccccc1C|17|234.343|2.711720000000001|41.13|2|2|0.5|5|1|1|17|0|0.8221450811940361|0.3107148087027082|1.9644184213054388|-1.3355381010566352|1|0|False|1|1
65686|4-methyl-5,7-bis(2-morpholin-4-ylethoxy)chromen-2-one|Cc1cc(=O)oc2cc(OCCN3CCOCC3)cc(OCCN3CCOCC3)c12|30|418.4900000000002|1.5234199999999996|73.61|8|0|0.5909090909090909|8|4|2|30|0|0.5978387654040201|0.496948536676521|2.480408473297631|-0.52109094817083|1|0|False|1|1
65687|3-methoxy-4-(piperidin-1-ylmethyl)xanthen-9-one|COc1ccc2c(=O)c3ccccc3oc2c1CN1CCCCC1|24|323.39200000000017|3.940700000000003|42.68|4|0|0.35|3|4|3|24|0|0.6847764225298267|0.5884245936611432|2.1030703864076|-0.1974547661903916|1|0|False|1|1
65691|1-(tert-butylamino)-3-(2-phenylphenoxy)propan-2-ol|CC(C)(C)NCC(O)COc1ccccc1-c1ccccc1|22|299.414|3.4814000000000025|41.49|3|2|0.3684210526315789|6|2|2|22|2|0.8577990294016452|0.5862864156386028|2.312112780463435|-0.4699969385122076|1|0|False|1|1
65692|1-[bis(2,6-dimethylphenyl)methoxy]-3-(propan-2-ylamino)propan-2-ol|Cc1cccc(C)c1C(OCC(O)CNC(C)C)c1c(C)cccc1C|26|355.5220000000001|4.385180000000004|41.49|3|2|0.4782608695652174|8|2|2|26|2|0.7380080587635898|0.599832993106421|2.946104608053659|-0.210247984607568|1|0|False|1|1
65694|(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol|CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32|22|296.41400000000004|3.625300000000003|28.4|3|1|0.5789473684210527|1|5|2|22|6|0.8702838335825812|0.415757834014472|3.875810027871628|1.386367580897691|1|0|False|1|1
65695|2-(dimethylamino)-N-(2,5-diphenylpyrazol-3-yl)propanamide|CC(C(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)N(C)C|25|334.42300000000006|3.427900000000002|50.16|4|1|0.2|5|3|3|25|2|0.7776011399922726|0.7971991192224086|2.468469583369023|-1.572432901627528|1|0|False|1|1
65696|N-(4-bromophenyl)-2,6-dihydroxybenzamide|O=C(Nc1ccc(Br)cc1)c1c(O)cccc1O|18|308.13100000000003|3.112600000000001|69.56|3|3|0.0|2|2|2|18|0|0.7981658357309098|0.5055763152134404|1.8352311182996068|-0.8612731820391831|1|0|False|1|1
65697|1-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2-[di(butan-2-yl)amino]ethanol|CCC(C)N(CC(O)c1cccn1Cc1ccccc1Cl)C(C)CC|25|362.94500000000016|5.122200000000006|28.4|3|1|0.5238095238095238|9|2|2|25|6|0.6699708652749851|0.482012303811039|3.546132963299642|-1.215961861971912|0|0|False|1|1
65699|2-methyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one|CN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1|27|365.4770000000002|3.747600000000003|44.81000000000001|4|1|0.4090909090909091|6|4|2|27|2|0.8468371430153083|0.7324864355543128|2.6771538623581588|-1.0244278806120335|1|0|True|1|1
65700|N,11-dimethyl-5,6-dihydrobenzo[b][1]benzazepin-5-amine|CNC1Cc2ccccc2N(C)c2ccccc21|18|238.334|3.2711000000000023|15.27|2|1|0.25|1|3|2|18|2|0.8199504685037801|0.2777693420733261|2.5754892069704454|-0.24490269928955|1|0|False|1|1
65701|N-(2-piperidin-1-ylethyl)-N-(pyridin-2-ylmethyl)aniline|c1ccc(N(CCN2CCCCC2)Cc2ccccn2)cc1|22|295.42999999999995|3.5741000000000023|19.37|3|0|0.4210526315789473|6|3|2|22|0|0.8118662765091913|0.4041517042736254|2.0039121683755674|-1.7663834727034189|1|0|False|1|1
65704|4-[2-(6-chloropyridin-2-yl)sulfanylethyl]morpholine|Clc1cccc(SCCN2CCOCC2)n1|16|258.7739999999999|2.1593|25.36|4|0|0.5454545454545454|4|2|1|16|0|0.6105763593311841|0.3235638748067071|2.329156331322144|-1.807991112043819|1|0|False|1|1
65705|2-[2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]ethoxy]propanoic acid|CCN(C(C)=O)c1c(I)cc(I)c(OCCOC(C)C(=O)O)c1I|24|673.0230000000003|3.7417000000000025|76.07000000000001|4|1|0.4666666666666667|8|1|1|24|2|0.3367558975903101|0.5122819255283816|3.5261666441401465|-0.7759304570213873|0|0|False|1|1
65706|3-(3-bromophenyl)pyrrolidine-2,5-dione|O=C1CC(c2cccc(Br)c2)C(=O)N1|14|254.083|1.5792|46.17|2|1|0.2|1|2|1|14|2|0.7731425896640828|0.25321909755241|2.634148153652916|-0.388603267198|1|0|False|1|1
65707|2-hydroxy-5-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]diazenyl]benzoic acid|COc1ccc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c(C(=O)O)c3)cc2)nn1|30|429.4140000000001|3.105200000000001|163.42999999999995|9|3|0.0555555555555555|7|3|3|30|0|0.4822121158183954|0.4609546447852519|2.6281729338370923|-1.215769398705753|0|0|True|1|1
65709|1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]quinoxalin-2-one|CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21|27|365.477|3.3377000000000026|47.36|5|0|0.3636363636363636|8|3|3|27|0|0.6142537534049972|0.6837583737918491|2.138836850948911|-1.1523190789274738|1|0|False|1|1
65710|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol|Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O|27|371.3970000000001|0.3583199999999998|125.55|9|4|0.3888888888888889|5|4|3|27|8|0.5065035378679864|0.3644359209483377|3.480068645164418|0.2889466784046815|1|0|False|1|1
65712|N-propan-2-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide|COc1cc(C=CC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc(OC)c1OC|29|405.4950000000002|1.3944000000000003|80.34|6|1|0.5238095238095238|8|2|1|29|0|0.6587606735805396|0.5335088090431982|2.2103768445981498|-0.8497125520630692|1|0|False|1|1
65713|N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide|Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1|30|434.5180000000003|2.27612|130.4|6|3|0.45|7|3|2|30|0|0.6127958961668394|0.6693220272827288|2.3033659784395475|-1.5695067861749896|1|0|False|1|1
65714|8-[3-(2-chlorophenothiazin-10-yl)propyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one|O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1|29|446.0410000000001|4.987900000000005|35.580000000000005|5|1|0.4090909090909091|4|5|2|29|0|0.7169557246431615|0.729814008208722|3.327066091988096|-0.9839124903277072|1|1|False|1|1
65716|2-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide|CN1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1|21|295.2990000000001|-0.1146999999999986|104.22|7|1|0.5|5|2|1|21|0|0.4613631939770179|0.4120285483576547|2.396021195399573|-2.454277321376276|1|0|False|1|1
65718|2,2-dichloro-N-(2-ethoxyethyl)-N-[[4-(4-nitrophenoxy)phenyl]methyl]acetamide|CCOCCN(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)C(Cl)Cl|28|427.2840000000001|4.555900000000004|81.91|5|0|0.3157894736842105|10|2|2|28|0|0.2404366029667354|0.557843318714477|2.3116536985088167|-1.2544312305538143|1|0|False|1|1
65721|5-(3-amino-2,4,6-triiodo-N-methylanilino)-5-oxopentanoic acid|CN(C(=O)CCCC(=O)O)c1c(I)cc(I)c(N)c1I|20|613.9590000000001|3.300300000000001|83.63|3|2|0.3333333333333333|5|1|1|20|0|0.3945806906615356|0.4884998803990311|3.0073039610719103|-0.4463059835271249|0|0|False|1|1
65730|10,18-dimethyl-8-oxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene|Cc1ccc2cc3ccc(C)c4c3c(c2c1)-c1ccccc1O4|23|296.369|6.382540000000004|9.23|1|0|0.0909090909090909|0|5|4|23|0|0.3010833581904352|0.1706619400522588|2.317363194328598|0.2875695144241652|0|0|False|1|1
65731|1,4-diamino-2,3-dichloroanthracene-9,10-dione|Nc1c(Cl)c(Cl)c(N)c2c1C(=O)c1ccccc1C2=O|20|307.1360000000001|2.9332000000000003|86.18|4|2|0.0|0|3|2|20|0|0.6251923203143183|0.5769234329860713|2.48816707744272|0.0122563905709149|1|0|True|1|1
65732|10-phenylphenazin-10-ium-2,8-diamine;chloride|Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1|22|287.34600000000006|2.8291000000000013|68.80999999999999|3|2|0.0|1|4|4|22|0|0.3211872607598208|0.4944350813246983|2.564065664879065|-0.3677568772984909|1|0|False|1|1
65733|10-phenylphenazin-10-ium-2,8-diamine|Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1|22|287.34600000000006|2.8291000000000013|68.80999999999999|3|2|0.0|1|4|4|22|0|0.3211872607598208|0.4944350813246983|2.564065664879065|-0.3677568772984909|1|0|False|1|1
65736|9H-xanthene-9-carboxylic acid|O=C(O)C1c2ccccc2Oc2ccccc21|17|226.231|3.0088000000000017|46.53|2|1|0.0714285714285714|1|3|2|17|0|0.8125516533447157|0.3548117112162107|2.0109274923586096|0.2011879233188236|1|0|False|1|1
65737|1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione|O=C1c2cc(O)c(O)c(O)c2C(=O)c2cc(O)c(O)c(O)c21|22|304.21000000000004|0.6955999999999996|155.52|8|6|0.0|0|3|2|22|0|0.331318744103069|0.1613904338706439|2.6345151164332297|1.071836390325682|0|0|True|1|1
65738|N-(5-benzamido-9,10-dioxoanthracen-1-yl)benzamide|O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccccc3)c1C2=O)c1ccccc1|34|446.46200000000016|4.966600000000003|92.34|4|2|0.0|4|5|4|34|0|0.4078664766161047|0.798102383915882|1.9217491766746768|-0.4090315816145882|1|1|True|1|1
65739|1,2,6-trihydroxyanthracene-9,10-dione|O=C1c2cc(O)ccc2C(=O)c2c1ccc(O)c2O|19|256.213|1.5788000000000002|94.83|5|3|0.0|0|3|2|19|0|0.5306472100963359|0.4978624280808179|2.239752197962387|1.3711395381068945|1|0|True|1|1
65740|4-amino-5-hydroxynaphthalene-1,3-disulfonic acid|Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12|20|319.31600000000003|0.6210000000000002|154.98999999999998|6|4|0.0|2|2|2|20|0|0.4634978744728226|0.3656451637289771|2.5480669788233907|-0.002531864054175|1|0|False|1|1
65742|6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol|COc1cc2c(c(O)c1OC)C(C)N(C)CC2|17|237.29899999999995|1.9583|41.93|4|1|0.5384615384615384|2|2|1|17|2|0.8534362638017553|0.3735979093725279|2.957448916973961|1.445909176116024|1|0|True|1|1
65743|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide|CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O|18|245.282|1.4428199999999998|56.03|4|1|0.2307692307692307|2|2|2|18|0|0.8700726782171483|0.5662872361530419|1.959108361627708|-1.6617806646212667|1|0|False|1|1
65750|3-(2-chlorophenothiazin-10-yl)-N,N-diethylpropan-1-amine|CCN(CC)CCCN1c2ccccc2Sc2ccc(Cl)cc21|23|346.9270000000001|5.674600000000005|6.48|3|0|0.3684210526315789|6|3|2|23|0|0.6644855706678738|0.2895943465355614|2.208450262484323|-1.639117387281344|0|0|False|1|1
65751|3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid|CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2|34|470.5180000000004|5.545500000000005|130.36|7|3|0.4230769230769231|11|3|2|34|0|0.2214603791715212|0.4532256430819155|3.076010552324817|1.569633645630044|0|0|False|1|1
65752|3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one|O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12|22|287.322|3.100900000000001|50.68|3|1|0.1111111111111111|0|5|4|22|0|0.5400571681918563|0.4434739895659129|2.2219756648790643|-0.0622341454418182|1|0|True|1|1
65753|3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one|C=CC1CNCCC1CCC(=O)c1ccnc2ccc(OC)cc12|24|324.4240000000001|3.618000000000003|51.22|4|1|0.4|6|3|2|24|4|0.6512025163085126|0.7283279876621168|3.3600983540031963|0.3676475379629751|1|0|False|1|1
65755|(6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12|28|440.4920000000001|-0.9444999999999996|156.08999999999995|12|2|0.3846153846153846|7|4|2|28|4|0.404252135209041|0.3499397057662025|3.808264858889888|-1.8140086009219207|0|0|False|1|1
65756|2-(4-aminophenyl)sulfonyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine|Cc1nc(NC(N)=NS(=O)(=O)c2ccc(N)cc2)oc1C|21|309.35100000000006|0.9891399999999996|136.6|5|3|0.1666666666666666|3|2|2|21|0|0.4365035581308677|0.5717592285912392|2.778755361322858|-1.4148968276671192|1|0|False|1|1
65757|1-butyl-N-(3,4-dichlorophenyl)pyrrolidin-2-imine|CCCCN1CCCC1=Nc1ccc(Cl)c(Cl)c1|18|285.218|4.919300000000004|15.6|1|0|0.5|4|2|1|18|0|0.7663077035527437|0.1782894529499073|2.493119498390106|-1.3761043645346671|1|0|False|1|1
65758|5-(2-chlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole|Clc1ccccc1-c1nc(-c2ccncc2)no1|18|257.68|3.4520000000000017|51.81|4|0|0.0|2|3|3|18|0|0.7055128012009179|0.5321597839670121|1.9148090399251487|-2.011360237396895|1|0|False|1|1
65759|2-[anilino(phenyl)carbamoyl]-4-(benzenesulfinyl)butanoic acid|O=C(O)C(CCS(=O)c1ccccc1)C(=O)N(Nc1ccccc1)c1ccccc1|30|422.5060000000001|3.945400000000004|86.71|4|2|0.1304347826086956|9|3|3|30|4|0.402842302773181|0.79460023128944|3.3850979167328576|-0.4151528285598999|1|0|False|1|1
65760|4-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzoic acid|O=C(O)c1ccc(NC2OCC(O)C(O)C2O)cc1|19|269.253|-0.7643000000000009|119.25|6|5|0.4166666666666667|3|2|1|19|8|0.4888079261136255|0.2132669760222855|3.374996760179122|0.6415403484739476|1|0|False|1|1
65764|1-(methoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one|COCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21|24|325.32400000000007|2.3827|85.03999999999999|5|0|0.1764705882352941|4|3|2|24|0|0.6378785767590403|0.641021016762435|2.432986650143864|-0.7925003589456999|1|0|False|1|1
65768|N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide|O=C(NCCc1c[nH]c2ccccc12)c1cccnc1|20|265.31600000000003|2.5354|57.78|2|2|0.125|4|3|3|20|0|0.7612729937693249|0.5277061707778228|1.836921792783876|-1.0197519932787564|1|0|False|1|1
65769|(3R,4R,5R)-5-[(1R)-1,2-bis[(4-chlorophenyl)methoxy]ethyl]-2-ethoxy-4-propoxyoxolan-3-ol|CCCOC1C(O)C(OCC)OC1C(COCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1|33|499.431|5.012900000000005|66.38000000000001|6|1|0.52|13|3|2|33|10|0.4180410962743989|0.6060895203018452|3.786570272606896|0.35631612438161|0|0|False|1|1
65770|1-butyl-N-(2,4,6-trimethylphenyl)pyrrolidine-2-carboxamide|CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C|21|288.435|3.814860000000002|32.34|2|1|0.6111111111111112|5|2|1|21|2|0.8931519845817942|0.308002226178686|2.4646941714576283|-1.3615347425374242|1|0|False|1|1
65772|(1S)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol|COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC|25|345.3950000000001|2.5531000000000006|80.18|6|3|0.3684210526315789|5|3|2|25|2|0.7229077467180421|0.6890398021613862|2.894009252150946|1.181762743092336|1|0|True|1|1
65774|2-[3-(trifluoromethyl)phenyl]morpholine|FC(F)(F)c1cccc(C2CNCCO2)c1|16|231.217|2.3663|21.26|2|1|0.4545454545454545|1|2|1|16|2|0.8007284549252629|0.2077729370513721|2.755042315498459|-0.8290453653901312|1|0|False|1|1
65775|4,4-diphenyl-1-propan-2-ylpiperidine|CC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1|21|279.42700000000013|4.476900000000004|3.24|1|0|0.4|3|3|2|21|0|0.8005992970335902|0.3327365398373907|2.044102132411993|-0.3595792573481381|1|0|False|1|1
65779|N-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide|COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1|31|445.5410000000002|2.5982000000000003|113.6|5|3|0.3636363636363636|8|3|2|31|0|0.5780063111561075|0.7278599698515898|2.081491116189809|-1.133546873767981|1|0|False|1|1
65781|(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid|CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2|26|380.50600000000014|4.151600000000004|91.67|3|2|0.65|3|3|1|26|6|0.7686545240808662|0.4557798108329327|3.771527270098364|1.5762112595491542|1|0|False|1|1
65786|2-oxo-5-phenyl-N-propyl-1,3-oxazolidine-3-carboxamide|CCCNC(=O)N1CC(c2ccccc2)OC1=O|18|248.282|2.2995|58.64000000000001|3|1|0.3846153846153846|3|2|1|18|2|0.8924590743547927|0.3829841121989316|2.7206696281329936|-0.8014270348029888|1|0|False|1|1
65788|6-ethyl-3-methyl-2,9-dioxo-[1,3]thiazolo[5,4-f]quinoline-8-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2c3sc(=O)n(C)c3ccc21|21|304.327|1.633|81.30000000000001|6|1|0.2142857142857142|2|3|3|21|0|0.7799878165135063|0.6693256597223424|2.69897479452124|-0.7534881744147904|1|0|False|1|1
65790|morpholin-4-yl-(3,4,5-trimethoxyphenyl)methanethione|COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC|20|297.376|1.7201|40.16|5|0|0.5|4|2|1|20|0|0.788231557909576|0.3885528697449833|2.145500136050778|-0.8560963145299001|1|0|False|1|1
65793|N-[4-methyl-3-(2-morpholin-4-ylethyl)-2-oxochromen-7-yl]morpholine-4-carboxamide|Cc1c(CCN2CCOCC2)c(=O)oc2cc(NC(=O)N3CCOCC3)ccc12|29|401.46300000000025|1.84022|84.25|6|1|0.5238095238095238|4|4|2|29|0|0.7873937242110829|0.7578737295370565|2.409835800642105|-1.4157605773359312|1|0|False|1|1
65794|1-[2-(diethylamino)ethoxy]-3-(2-methoxyphenoxy)propan-2-ol|CCN(CC)CCOCC(O)COc1ccccc1OC|21|297.39500000000004|1.793299999999999|51.16000000000001|5|1|0.625|11|1|1|21|2|0.6311777243205983|0.3786582249899526|2.472967551846965|-0.6902525422090745|1|0|False|1|1
65796|(2-propan-2-yl-1H-indol-3-yl)-pyridin-3-ylmethanone|CC(C)c1[nH]c2ccccc2c1C(=O)c1cccnc1|20|264.328|3.917300000000002|45.75|2|1|0.1764705882352941|3|3|3|20|0|0.7287141084260633|0.4712391548082039|2.22856356867079|-0.3194757155215399|1|0|False|1|1
65798|(6R,7R)-3-(acetyloxymethyl)-7-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3c(-c4ccccc4Cl)noc3C)C2SC1|33|491.9090000000003|2.21872|139.04|8|2|0.2857142857142857|6|4|2|33|4|0.4594494953141591|0.5705149931186421|3.452930153792716|-0.4056670877777181|1|0|False|1|1
65799|N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethyl-3-methyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridine-5-carboxamide|CCn1nc(C)c2c(OCCC(C)C)c(C(=O)NCCc3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)cnc21|42|598.7700000000001|4.477620000000003|144.31|8|3|0.5333333333333333|12|4|3|42|0|0.2788556750112211|0.3997962979276582|2.8525243781606555|-1.247443765990838|0|1|False|1|1
65801|(2R)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine|CCNC(C)Cc1cccc(C(F)(F)F)c1|16|231.261|3.2459000000000024|12.03|1|1|0.5|4|1|1|16|2|0.8383597745599245|0.1888252430223622|2.3635166625467594|-0.9762463740375312|1|0|False|1|1
65802|3-methyl-N-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide|Cc1ccc(S(=O)(=O)NC(=O)N2N=CCC2C)cc1|19|281.337|1.4733200000000002|78.84|4|1|0.3333333333333333|2|2|1|19|2|0.8912547834809929|0.433070831603341|3.033953197875828|-1.1044680756699898|1|0|False|1|1
65804|5-(3-iodoprop-2-ynoxy)-2-methylsulfanylpyrimidine|CSc1ncc(OCC#CI)cn1|13|306.128|1.9732|35.010000000000005|4|0|0.25|3|1|1|13|0|0.3701010173619379|0.3480413785313397|3.09688590385498|-1.282075829550223|1|0|False|1|1
65806|4-hydroxy-9-[2-hydroxy-3-(propan-2-ylamino)propoxy]-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one|Cc1cc(=O)c2c(O)c3c(c(OCC(O)CNC(C)C)c2o1)OCC3|25|349.3830000000001|1.47962|101.16|7|3|0.5|6|3|2|25|2|0.7259630047062456|0.5929300860329466|3.482320862279946|1.2019705297645014|1|0|False|1|1
65808|(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile|COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC|33|454.6110000000002|5.093080000000005|63.95|6|0|0.5185185185185185|13|2|2|33|2|0.4199048761764639|0.5027742150388295|2.9410484273910207|-0.0737023049674999|0|0|False|1|1
65809|N-carbamoyl-2,2-bis(4-chlorophenoxy)acetamide|NC(=O)NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1|23|355.177|2.9722000000000017|90.65|4|2|0.0666666666666666|5|2|2|23|0|0.8071117210591903|0.7867385876121015|2.1276092441276813|-0.7355240866537172|1|0|False|1|1
65811|(2-propan-2-yl-1-benzofuran-3-yl)-pyridin-4-ylmethanone|CC(C)c1oc2ccccc2c1C(=O)c1ccncc1|20|265.31199999999995|4.182200000000004|43.1|3|0|0.1764705882352941|3|3|3|20|0|0.6670097825818303|0.4777107180819051|2.219680167861073|-0.28120076042773|1|0|False|1|1
65812|3,3-diphenyl-N-(3-phenylsulfanylpropyl)propan-1-amine|c1ccc(SCCCNCCC(c2ccccc2)c2ccccc2)cc1|26|361.554|5.980600000000005|12.03|2|1|0.25|10|3|3|26|0|0.3519912267585361|0.3187231374493451|1.951605229108632|-0.6780353921626806|0|0|False|1|1
65813|(2R)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid|O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1|24|342.78200000000004|3.2470000000000008|82.19|2|3|0.1111111111111111|5|3|3|24|2|0.6653207122770785|0.5500087620053236|2.250348544592637|-0.5568496166782928|1|0|False|1|1
65814|1-(tert-butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol|CC(C)(C)NCC(O)COc1cc(Cl)ccc1Cl|18|292.206|3.1212000000000018|41.49|3|2|0.5384615384615384|5|1|1|18|2|0.8758282906068322|0.4072492244147976|2.5440733046035806|-1.1504584934870876|1|0|False|1|1
65815|(6R)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide|CC1SCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O|28|408.4840000000002|-1.4665999999999952|150.27999999999997|6|4|0.5882352941176471|6|3|1|28|8|0.4513994490640237|0.3196380145390557|3.923485538832062|-0.4939239922500427|1|0|False|1|1
65819|3-(4-imidazol-1-ylthiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one|CC1CC(=O)NN=C1c1cc(-n2ccnc2)cs1|18|260.322|1.7939|59.28|5|1|0.25|2|3|2|18|2|0.8946121891955563|0.6073243596209406|3.698332402236717|-1.479580857584378|1|0|False|1|1
65820|2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid|CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1|37|499.6510000000001|6.282300000000006|66.84|4|1|0.375|11|4|3|37|0|0.3144995634125825|0.6883906253259716|2.459558918494878|-0.4679835192952377|0|1|False|1|1
65821|8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione|CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc21|37|500.6470000000002|3.0290000000000017|79.16|7|1|0.4137931034482758|8|5|4|37|0|0.4024261982973044|0.6876148750986153|2.612022053473108|-1.2150706615310538|0|0|False|1|1
65822|(6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone|CCc1c(OC)nc2nc(C(=O)c3ccccc3)cn2c1C|22|295.34200000000004|2.8397200000000016|56.49000000000001|5|0|0.2352941176470588|4|3|3|22|0|0.6944872907420303|0.6647385984740534|2.5366670296433327|-0.9841085445418996|1|0|False|1|1
65823|2-[methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]amino]-1-phenylpropan-1-ol|CC(C(O)c1ccccc1)N(C)CC=C1c2ccccc2CCc2ccccc21|29|383.53500000000014|5.270800000000005|23.47|2|1|0.2592592592592592|5|4|3|29|4|0.64863179097082|0.4869803770919856|3.1428278676165817|0.0546811996971241|0|0|True|1|1
65824|N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methoxybenzamide|COc1ccc(C(=O)Nc2ccc(OCC(O)CNC(C)C)cc2)cc1|26|358.43800000000005|2.685200000000001|79.82000000000001|5|3|0.35|9|2|2|26|2|0.6422057954671436|0.646094394631984|2.2596731294030405|-0.9089543869629874|1|0|False|1|1
65828|1-ethyl-6-fluoro-4-oxo-7-pyrrol-1-ylquinoline-3-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21|22|300.289|2.649400000000001|64.23|4|1|0.125|3|3|3|22|0|0.8084675541144142|0.7448440967081187|2.427367241171625|-1.1821099768532273|1|0|False|1|1
65829|3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid|NCC1CCC(C(=O)c2ccc(CCC(=O)O)cc2)CC1|21|289.37500000000006|2.651600000000001|80.39|3|2|0.5294117647058824|6|2|1|21|0|0.7889033534799729|0.4561563850691016|2.017936710393057|-0.1038111614689666|1|0|False|1|1
65830|2-(cyclopropylmethyl)-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-one|COc1ccc(-c2nc(=O)n(CC3CC3)nc2-c2ccc(OC)cc2)cc1|27|363.417|3.3995000000000024|66.24|6|0|0.2857142857142857|6|4|3|27|0|0.6714730558831021|0.7086806930766022|2.1834538339658938|-0.7896747279983372|1|0|False|1|1
65831|4-(3-methylpiperidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one|COc1cc(OC)c(C(=O)CCCN2CCCC(C)C2)c(OC)c1|24|335.4440000000001|3.4072000000000022|48.0|5|0|0.631578947368421|8|2|1|24|2|0.6814792846562783|0.4299266265693228|2.6129393192262533|-0.2251405494275874|1|0|False|1|1
65832|2-(3,4-dimethoxyphenyl)-5-[2-(3-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile|COc1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1|31|424.58500000000015|5.084480000000005|54.72|5|0|0.5|12|2|2|31|2|0.4752770039192723|0.5160150738608196|2.9029135723750645|-0.2415444905994354|0|0|False|1|1
65833|(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide|CCN(CC)C(=O)C1(c2ccccc2)CC1CN|18|246.354|1.7714|46.33|2|1|0.5333333333333333|5|2|1|18|4|0.8603942445298216|0.3163204945925173|3.182527317142217|-0.0976151399223777|1|0|False|1|1
65834|(2S)-2-[2-(dimethylamino)ethyl]-2-phenyl-3,4-dihydronaphthalen-1-one|CN(C)CCC1(c2ccccc2)CCc2ccccc2C1=O|22|293.41|3.705200000000003|20.31|2|0|0.35|4|3|2|22|2|0.8563335060130993|0.321776044865303|2.781903351183038|0.0705524281685772|1|0|False|1|1
65835|1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-ol|OC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1|20|289.7660000000001|2.7581000000000016|49.25|4|1|0.3333333333333333|2|3|2|20|0|0.923460374320132|0.5875172064955562|2.075734363030696|-1.6821891846003405|1|0|False|1|1
65836|1-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperidin-4-ol|OC1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1|21|324.21100000000007|3.411500000000002|49.25|4|1|0.3333333333333333|2|3|2|21|0|0.9196193132420848|0.6117482355877115|2.1715890050475544|-1.748755791533562|1|0|False|1|1
65838|2-(thiophene-2-carbonyloxy)benzoic acid|O=C(Oc1ccccc1C(=O)O)c1cccs1|17|248.259|2.6655000000000006|63.60000000000001|4|1|0.0|3|2|2|17|0|0.6696113598012478|0.6396146264420888|1.831953120302096|-1.1594436905019998|1|0|False|1|1
65839|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]isoquinoline|COc1ccc(Cc2ncc(CN3CCN(c4ccccc4OC)CC3)c3cc(OC)c(OC)cc23)cc1OC|40|543.6640000000003|5.190800000000006|65.52000000000001|8|0|0.34375|10|5|4|40|0|0.2708416752003955|0.3946739586542068|2.505419659826808|-0.6373952692189951|0|1|False|1|1
65841|(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxamide|NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CC(=O)N1|25|348.36300000000017|-2.1981999999999964|150.28|5|4|0.5333333333333333|6|3|1|25|6|0.4303172676936494|0.3232772898085642|3.476039317814691|-0.402074624613456|1|0|False|1|1
65844|10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine|CN1CCN2c3cc(F)ccc3C(c3cccs3)=NCC2C1|22|315.4170000000001|2.858600000000001|18.84|4|0|0.3529411764705882|1|4|2|22|2|0.8057155456405761|0.3754691660837747|3.189678591567654|-1.2492442648304505|1|0|False|1|1
65845|1-[2-[4-[(1R,3S)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one|O=C1NCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1|30|408.5210000000002|3.045200000000001|38.82000000000001|3|1|0.4583333333333333|5|5|2|30|4|0.8266485482586913|0.6201749216780166|3.220272518294088|-0.7945378003827334|1|0|False|1|1
65846|11-(1-methylpiperidine-4-carbonyl)-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one|CN1CCC(C(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1|25|336.3950000000001|2.6538000000000013|65.54|4|1|0.3157894736842105|1|4|2|25|0|0.8693826385209881|0.6079586384717547|2.4260320054074107|-0.7919635590746279|1|0|False|1|1
65847|2-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-2-pyridin-2-ylpentanamide|CC(C)CC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccccn1|23|319.493|3.359700000000001|59.22|3|1|0.6842105263157895|9|1|1|23|2|0.7590189647131387|0.3906815237365503|3.232755832543885|-0.6423628788150957|1|0|False|1|1
65851|6-(imidazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid|O=C(O)c1ccc2c(c1)CCC(Cn1ccnc1)C2|19|256.30499999999995|2.3864|55.12|3|1|0.3333333333333333|3|3|2|19|2|0.9169553854409732|0.5392096747590436|2.787955650807513|-0.5824945171631684|1|0|False|1|1
65852|4-[(3,4-dimethylbenzoyl)amino]-5-(dipentylamino)-5-oxopentanoic acid|CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(C)c(C)c1|30|418.57800000000015|4.475640000000003|86.71000000000001|3|2|0.625|14|1|1|30|2|0.4363240116616249|0.3790036515718162|2.632901493901452|-0.5839224901304234|1|0|False|1|1
65853|1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine|c1cc2c(c(N3CCNCC3)c1)OCCO2|16|220.272|0.8673999999999997|33.730000000000004|4|1|0.5|1|3|1|16|0|0.7610780386256704|0.316465264104714|2.2577542445791003|-0.6823666918763188|1|0|False|1|1
65854|2-chloro-6-piperidin-4-ylsulfanylpyridine|Clc1cccc(SC2CCNCC2)n1|14|228.748|2.5791000000000004|24.92|3|1|0.5|2|2|1|14|0|0.7881382770900583|0.2829535104140099|2.7503563830654976|-0.6621770378365072|1|0|False|1|1
65856|(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine|CCOc1ccccc1OC(c1ccccc1)C1CNCCO1|23|313.39700000000005|3.1938000000000004|39.72|4|1|0.3684210526315789|6|3|2|23|4|0.8888730494256724|0.6733899684768198|2.897212867744045|-0.1650720488341565|1|0|False|1|1
65859|(2S)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol|OCC(O)CN1CCN(c2ccccc2)CC1|17|236.31500000000003|0.1617999999999997|46.940000000000005|4|2|0.5384615384615384|4|2|1|17|2|0.781715548096193|0.4267782359893689|2.2058267956170567|-1.091023716149065|1|0|False|1|1
65860|1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one|CCc1ccc(C(=O)C(C)CN2CCCC2)cc1|18|245.366|3.163600000000001|20.31|2|0|0.5625|5|2|1|18|2|0.7426606326003957|0.2210656574548871|2.317836143970096|-0.7329616942701889|1|0|False|1|1
65861|2-[(4-ethylsulfanyl-3-methylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole|CCSc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C|22|331.46600000000007|3.6861200000000025|58.64|4|1|0.25|5|3|3|22|2|0.7245288750215337|0.8239270259610896|3.1351121423918293|-0.7515008136128181|1|0|False|1|1
65863|1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole|Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1|27|437.7790000000001|7.016100000000002|27.05|4|0|0.15|6|4|4|27|2|0.3240113707540214|0.5476211882353818|3.182144417372764|-1.1716433878723298|0|0|False|1|1
65867|7,7-dimethyl-2-pyridin-4-yl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one|CC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21|21|278.315|2.8546000000000005|70.67|3|2|0.1875|1|4|3|21|0|0.7187046208744128|0.553747992944937|2.6141536204321696|-0.4684769697541477|1|0|False|1|1
65868|7-[4-(3-carboxypropanoyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid|CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCC(=O)O)CC3)cc21|30|419.4090000000002|1.3720999999999997|120.15|6|2|0.4|6|3|2|30|0|0.7255786830713524|0.7431573034361162|2.41489786013031|-1.0711115165924336|1|0|False|1|1
65869|N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide|NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1|26|477.4350000000001|2.0505|135.82|7|3|0.2142857142857142|9|2|2|26|0|0.2873980302389362|0.5086195137800087|3.167535285037948|-1.5944590769998266|1|0|False|1|1
65871|4-oxo-1-phenoxy-N-(2H-tetrazol-5-yl)quinolizine-3-carboxamide|O=C(Nc1nn[nH]n1)c1cc(Oc2ccccc2)c2ccccn2c1=O|26|348.3220000000001|1.857199999999999|114.27|7|2|0.0|4|4|4|26|0|0.5816736930489071|0.6035356246702971|2.456566331568924|-1.4732521955869693|1|0|False|1|1
65873|4-[2-(5-propan-2-ylthiophen-2-yl)prop-1-enyl]benzoic acid|CC(=Cc1ccc(C(=O)O)cc1)c1ccc(C(C)C)s1|20|286.396|5.130200000000003|37.3|2|1|0.2352941176470588|4|2|2|20|0|0.84556229295193|0.4394336116646505|2.340744886300529|-0.3223947742128499|0|0|False|1|1
65874|5-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile|COc1ccccc1N1CCN(CC(O)COc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cc2)CC1|35|474.5610000000002|2.7925000000000013|101.82|7|2|0.3333333333333333|8|4|3|35|2|0.5176460770436588|0.7606409609038866|2.9066379029394565|-1.2294886006596708|1|0|False|1|1
65875|4-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)aniline|COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN=C(C)C2|23|309.3690000000001|3.055400000000001|69.2|5|1|0.2222222222222222|3|3|2|23|0|0.8859386521380769|0.7176566586424232|2.507408412027088|-0.1086093776867956|1|0|False|1|1
65879|N,1-dioctylpyridin-4-imine|CCCCCCCCN=c1ccn(CCCCCCCC)cc1|23|318.5490000000001|6.109800000000007|17.29|2|0|0.7619047619047619|14|1|1|23|0|0.368190313626872|0.1723084327087392|2.5319475800920888|-0.2740516140217782|0|0|False|1|1
65880|6-[1-hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-3,4-dihydro-1H-quinolin-2-one|CC(C)(CCc1ccccc1)NCC(O)c1ccc2c(c1)CCC(=O)N2|26|352.4780000000002|3.6057000000000015|61.36|3|3|0.4090909090909091|7|3|2|26|2|0.7133403310128782|0.6128132290176086|2.810215096765555|-0.2601520744411308|1|0|False|1|1
65881|2-(1H-benzimidazol-2-ylsulfinylmethyl)-N-methyl-N-(2-methylpropyl)aniline|CC(C)CN(C)c1ccccc1CS(=O)c1nc2ccccc2[nH]1|24|341.48|3.962900000000003|48.99|3|1|0.3157894736842105|6|3|3|24|2|0.7380566147962863|0.6942675537644594|2.943030897533813|-0.7179431859538705|1|0|False|1|1
65882|(4S,5R)-3-[3-(azepan-1-yl)propyl]-4-(2-methylpropyl)-5-phenyl-1,3-oxazolidin-2-one|CC(C)CC1C(c2ccccc2)OC(=O)N1CCCN1CCCCCC1|26|358.52600000000024|4.860700000000005|32.78|3|0|0.6818181818181818|7|3|1|26|4|0.6976001563483071|0.3435040036302571|3.1167253806139623|-0.1862167094992461|1|0|False|1|1
65885|3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]-N-methylbenzamide|CNC(=O)c1cccc(NCC(=O)NCCc2ccc(OC)c(OC)c2)c1|27|371.43700000000007|1.8342|88.69000000000001|5|3|0.3|9|2|2|27|0|0.6258978349113092|0.6411263281189007|1.925142358599155|-1.1483637398299893|1|0|False|1|1
65887|N-[4-[4-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-fluorophenyl]-2-fluorophenyl]-3,4-dihydro-2H-pyrrol-5-amine|Fc1cc(-c2ccc(NC3=NCCC3)c(F)c2)ccc1NC1=NCCC1|26|354.4040000000001|4.840200000000003|48.78|4|2|0.3|3|4|2|26|0|0.8284946942319839|0.690353099040255|2.767332323471757|-0.7990938095700846|1|0|False|1|1
65888|7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione|CCOCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C|24|338.408|0.8318999999999996|91.28|8|1|0.6875|8|2|2|24|0|0.7200599416348663|0.5422485625138883|2.7055556442267044|-0.6683141633573791|1|0|False|1|1
65889|3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one|Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2|31|455.9710000000002|3.433020000000002|72.61|7|0|0.3636363636363636|4|5|3|31|0|0.6037748998765188|0.6498261967905559|2.863417549756244|-1.197185884981607|1|0|False|1|1
65890|4-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]butanoic acid|Cc1nc(SCCCC(=O)O)sc1CC(=O)O|17|275.351|2.03552|87.49|5|2|0.5|7|1|1|17|0|0.5845818978765578|0.5323301999185176|2.4456595584291847|-1.4321261010407416|1|0|False|1|1
65892|5-(2-imidazol-1-ylethoxy)-2,3-dihydro-1H-indene-1-carboxylic acid|O=C(O)C1CCc2cc(OCCn3ccnc3)ccc21|20|272.30400000000003|2.0765|64.35|4|1|0.3333333333333333|5|3|2|20|2|0.9046863886068912|0.7052898790279232|2.788583057292227|-0.743654142107095|1|0|False|1|1
65893|(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methanol|CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21|21|284.403|3.249600000000002|39.26|2|2|0.5555555555555556|2|4|2|21|4|0.8883205778598058|0.39383773358835|3.438920464924212|0.84620902861881|1|0|True|1|1
65895|1-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine|NC(=NCCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1|28|380.47100000000006|3.002900000000001|91.98|3|3|0.2857142857142857|9|3|3|28|2|0.3022619101219566|0.5954881067525991|3.104594105263072|-0.8186382319190395|1|0|False|1|1
65896|4-amino-2-butoxy-5-chloro-N-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]benzamide|CCCCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2OCCO2)CC1|28|411.9300000000004|2.668200000000001|86.05|6|2|0.65|8|3|1|28|0|0.5049172939982473|0.5507409859222061|2.611147160047277|-1.1951610872495753|1|0|False|1|1
65899|(4aR,10bS)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-9-ol|CCCN1CCCC2c3cc(O)ccc3OCC21|18|247.338|2.7426000000000013|32.7|3|1|0.6|2|3|1|18|4|0.8719177749918674|0.3082820094765484|3.1261519561954723|0.6537102725522002|1|0|False|1|1
65900|4-amino-5-chloro-N-[(1-ethyl-4,5-dihydroimidazol-2-yl)methyl]-2-methoxybenzamide|CCN1CCN=C1CNC(=O)c1cc(Cl)c(N)cc1OC|21|310.7850000000001|1.3945999999999994|79.95|5|2|0.4285714285714285|5|2|1|21|0|0.8055816375625419|0.5463554286294339|2.6877905700342914|-1.291726075086862|1|0|False|1|1
65903|N'-(3-nitroquinolin-4-yl)morpholine-4-carboximidamide|NC(=Nc1c([N+](=O)[O-])cnc2ccccc12)N1CCOCC1|22|301.3060000000001|1.4214|106.88|5|1|0.2857142857142857|2|3|2|22|0|0.3888994953470953|0.6216425136882313|2.667600280263679|-1.392449374594677|1|0|False|1|1
65904|2-[3,5-dichloro-4-(4-methylsulfonylphenoxy)phenyl]-1-methyl-1,2,4-triazinane-3,5-dione|CN1CC(=O)NC(=O)N1c1cc(Cl)c(Oc2ccc(S(C)(=O)=O)cc2)c(Cl)c1|28|444.29600000000016|3.092200000000002|96.02|6|1|0.1764705882352941|4|3|2|28|0|0.7789754437883774|0.7742550069348191|2.7873953989136755|-0.954276148962386|1|0|False|1|1
65905|9-[1,3-di(propan-2-yloxy)propan-2-yloxymethyl]purin-2-amine|CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21|23|323.39700000000005|1.6011999999999995|97.31|8|1|0.6666666666666666|9|2|2|23|0|0.7481994496134937|0.4778715481357197|3.00790659989691|-0.4556251650714377|1|0|False|1|1
65906|2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one|CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1|32|432.5030000000002|3.412200000000002|70.05000000000001|6|1|0.2916666666666667|5|5|4|32|0|0.5234372068442692|0.7831566510619082|2.6247513205597084|-1.6028168619189689|1|0|False|1|1
65908|1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-hydroxybutan-1-one|COc1cc2nc(N3CCN(C(=O)CC(C)O)CC3)nc(N)c2cc1OC|27|375.42900000000014|0.6487000000000002|114.04|8|2|0.5|5|3|2|27|2|0.782913214539714|0.5557278088508434|2.811064725065071|-0.7319674661753889|1|0|False|1|1
65909|3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one|CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21|32|428.5360000000002|4.202800000000003|55.190000000000005|5|1|0.3461538461538461|3|6|4|32|2|0.5320679460642163|0.7473291046869025|3.3208248787817443|-0.7521771643547188|1|1|False|1|1
65913|4-cyano-5,5-bis(4-methoxyphenyl)pent-4-enoic acid|COc1ccc(C(=C(C#N)CCC(=O)O)c2ccc(OC)cc2)cc1|25|337.375|3.8940800000000015|79.55|4|1|0.2|7|2|2|25|0|0.7753138441586119|0.7807610324885946|2.2444604669458723|-0.0758854686220319|1|0|False|1|1
65915|1-[(5-chloro-1-benzofuran-2-yl)-(2-chlorophenyl)methyl]imidazole|Clc1ccc2oc(C(c3ccccc3Cl)n3ccnc3)cc2c1|23|343.213|5.573800000000003|30.96|3|0|0.0555555555555555|3|4|4|23|2|0.4865818879423317|0.4218969738990665|2.911479124030965|-1.202764795894565|0|0|False|1|1
65916|1-(methoxymethyl)-4-oxo-N-propylquinoline-3-carboxamide|CCCNC(=O)c1cn(COC)c2ccccc2c1=O|20|274.32|1.7452|60.330000000000005|4|1|0.3333333333333333|5|2|2|20|0|0.9031836490668096|0.6958251029816903|2.1048097514353934|-1.12260350032033|1|0|False|1|1
65919|4-[2-[4-(4-chlorophenyl)-2-oxopyrrolidin-1-yl]acetyl]piperazin-2-one|O=C1CN(C(=O)CN2CC(c3ccc(Cl)cc3)CC2=O)CCN1|23|335.79100000000017|0.6143000000000003|69.72|3|1|0.4375|3|3|1|23|2|0.8798095522288466|0.4167674244980536|2.812320950402068|-1.4340095062413918|1|0|False|1|1
65922|2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid|O=C(O)C1=Cc2sc(Cn3ccnc3)cc2CC1|18|260.31800000000004|2.4071000000000007|55.12|4|1|0.2307692307692307|3|3|2|18|0|0.9216216268667836|0.629074212900622|3.140013946701973|-0.6382865867680555|1|0|False|1|1
65923|[9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-13-yl]-morpholin-4-ylmethanone|Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CC(C(=O)N1CCOCC1)C3|32|467.9820000000004|3.215220000000002|72.61|7|0|0.391304347826087|2|6|3|32|2|0.5797808343155544|0.57178349804627|3.446130322000159|-1.278134533377088|1|0|False|1|1
65925|3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine|Fc1ccc(N2CCN(CCSc3nnc4ccccn34)CC2)c(F)c1|26|375.44800000000015|2.921800000000002|36.67|6|0|0.3333333333333333|5|4|3|26|0|0.6411835317272325|0.6185664494688926|2.2973209874393703|-2.917053718682504|1|0|False|1|1
65926|4-(aminomethyl)-1-benzylpyrrolidin-2-one|NCC1CC(=O)N(Cc2ccccc2)C1|15|204.273|0.9937999999999998|46.330000000000005|2|1|0.4166666666666667|3|2|1|15|2|0.7978622115992028|0.2759745749397024|2.384367495626675|-0.5850207005812534|1|0|False|1|1
65927|N-(3-benzoylphenyl)-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide|O=C(c1ccccc1)c1cccc(NC(=O)c2ccn3c2CSC3c2cccnc2)c1|31|425.51300000000015|5.160100000000004|63.99|5|1|0.08|5|5|4|31|2|0.4487411285459837|0.8287093996689824|2.899551660405102|-1.0747451995516069|0|1|False|1|1
65929|(2R)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one|COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1|38|536.6500000000002|5.013400000000005|69.7|8|0|0.3448275862068966|11|5|3|38|2|0.3168751807857096|0.4357156945477098|3.1499046322117765|-0.7007106034996975|0|1|False|1|1
65930|2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one|COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1|38|536.6500000000002|5.013400000000005|69.7|8|0|0.3448275862068966|11|5|3|38|2|0.3168751807857096|0.4357156945477098|3.1499046322117765|-0.7007106034996975|0|1|False|1|1
65931|7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CC2SCCS2)n(C)c1=O|19|298.39300000000003|0.2398|61.82|8|0|0.5454545454545454|2|3|2|19|0|0.7946418795871267|0.3763634281560919|3.089290452958479|-0.9860758847582162|1|0|False|1|1
65932|2-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)phenol|OCc1cccc(Cc2cnc[nH]2)c1O|15|204.229|1.1984|69.14|3|3|0.1818181818181818|3|2|2|15|0|0.7031925041755533|0.4761652690113922|2.4796358021670653|0.3568057199345334|1|0|False|1|1
65933|N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methylpyridin-3-yl)prop-2-enamide|Cc1ccc(C=CC(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1|35|468.6450000000001|4.706820000000005|48.470000000000006|4|1|0.3333333333333333|10|4|3|35|0|0.3459419929732587|0.6677998644366002|2.3469584242531063|-1.0692233112177745|1|1|False|1|1
65934|4-methyl-3-[2-(1H-pyrazol-5-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one|CC1CC(=O)NN=C1c1ccc2nc(-c3ccn[nH]3)[nH]c2c1|22|294.31800000000004|1.8131|98.82|4|3|0.2|2|4|3|22|2|0.6718357637610229|0.61455094395633|3.3951468607984223|-1.1126375094436731|1|0|False|1|1
65937|(4R)-4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid|CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1|30|461.3860000000001|4.0119000000000025|95.94|4|2|0.5714285714285714|14|1|1|30|2|0.4084054154434649|0.441712893497145|2.716005433863927|-0.7650007993636568|1|0|False|1|1
65939|12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one|Cc1nccn1CC1CCc2c(c3cccc4c3n2CCC4)C1=O|24|319.40800000000013|3.537720000000002|39.82|4|0|0.4|2|5|3|24|2|0.7246479782357084|0.5321569365114279|3.276381589195092|-0.6344047042697375|1|0|False|1|1
65940|2-[5-[2-(benzenesulfonamido)ethyl]thiophen-2-yl]oxyacetic acid|O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1|22|341.41|1.7324999999999997|92.7|5|2|0.2142857142857142|8|2|2|22|0|0.7627102815116733|0.7693539324126607|2.2788605780304305|-1.436909604013364|1|0|False|1|1
65941|1-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)piperidine|COc1ccc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1OC|28|381.5160000000001|4.839600000000005|30.930000000000003|4|0|0.5|6|4|2|28|2|0.7164050290007851|0.5675537244270402|2.697696169052941|-0.2641487824980215|1|0|False|1|1
65942|2-[[4-(2,2,3,3,4,4,4-heptafluorobutoxy)pyridin-2-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole|O=S(Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1|29|461.384|4.538900000000002|67.87|5|1|0.3333333333333333|7|3|3|29|2|0.5250418827184782|0.9612893521592286|3.782585129733671|-0.668220884071449|1|0|False|1|1
65945|3-(4,5-dihydro-1H-imidazol-2-yl)-3-propyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene|CCCC1(C2=NCCN2)Cc2cccc3c2N1CC3|19|255.365|2.1458000000000004|27.630000000000003|3|1|0.5625|3|4|1|19|2|0.8959023099193292|0.3203404813692886|3.829778388070249|0.2171043161047948|1|0|False|1|1
65947|6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid|Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1|32|461.4710000000002|2.639820000000001|109.13|9|1|0.3809523809523809|4|5|3|32|2|0.6270298250431035|0.569477350920393|3.5423266974985275|-0.5996444727499533|1|0|False|1|1
65950|N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide|COc1cc(C(=O)Nc2nc(=O)n(C3OC(C)C(O)C3O)cc2F)cc(OC)c1OC|31|439.3960000000002|0.2995999999999998|141.37|10|3|0.4210526315789473|6|3|2|31|8|0.5793239267862662|0.3862428584356617|3.624762720595127|0.1542995921771|0|0|False|1|1
65951|3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(4-methylphenyl)propan-1-one|CCC(C)(C)NCC(O)COc1cc(CCC(=O)c2ccc(C)cc2)ccc1OC|30|413.5580000000001|4.337020000000004|67.78999999999999|5|2|0.48|12|2|2|30|2|0.5068879121829679|0.6423957335723656|2.6771504122766423|-0.4300610727262155|1|0|False|1|1
65952|4-[2-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenoxy]ethyl]morpholine|CC(=Cc1ccc(OCCN2CCOCC2)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C|32|433.63600000000025|6.307100000000007|21.700000000000003|3|0|0.5172413793103449|6|4|2|32|0|0.498559175037691|0.4637013361710704|2.5897345234610256|-0.4263218454702|0|0|False|1|1
65954|16-[3-(dimethylamino)propylamino]-13-methyl-11,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-5-ol|Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc3cc(O)ccc3c12|26|348.4500000000001|4.246920000000004|64.18|4|3|0.2857142857142857|5|4|4|26|0|0.4719343232575856|0.6925431632287626|2.62617501960919|-0.313773274174277|1|0|False|1|1
65957|(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid|CC1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23|23|318.30400000000003|1.7400000000000002|94.55|5|2|0.375|2|4|2|23|2|0.8793011280696906|0.6604214198811384|3.4523877570445567|0.4140333910326174|1|0|False|1|1
65958|1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid|CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1|28|389.4270000000002|2.3705000000000007|83.8|6|2|0.5|5|4|2|28|2|0.8169563701737155|0.7865531781631728|3.065876649548056|-0.3791796428276929|1|0|False|1|1
65961|2-(5-acetyloxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetic acid|CC(=O)Oc1c(C)c(C)c2c(c1C)CC(CC(=O)O)O2|20|278.304|2.31536|72.83000000000001|4|1|0.4666666666666667|3|2|1|20|2|0.6781968905131972|0.4722646950428644|3.1210388953383728|1.1823070728368|1|0|False|1|1
65964|N-methyl-2-(3-nitrophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]acetamide|CN(C(=O)Cc1cccc([N+](=O)[O-])c1)C1c2ccccc2CC1N1CCCC1|28|379.46000000000026|3.3575000000000026|66.69|4|0|0.4090909090909091|5|4|2|28|4|0.5901639333812779|0.6688102321941285|3.1316362050437334|-0.8069731586617824|1|0|False|1|1
65966|1-[(3S,4R)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one|CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2C(N2CCCC2=O)C1O|28|401.4840000000002|2.7148000000000017|83.91000000000001|5|1|0.3809523809523809|3|4|2|28|4|0.8549639925091468|0.7780347539418271|3.208968926937226|-0.049698130512225|1|0|False|1|1
65967|(2R,4R)-4-(dimethylamino)-2-phenyl-2-pyridin-2-ylpentanamide|CC(CC(C(N)=O)(c1ccccc1)c1ccccn1)N(C)C|22|297.4020000000001|2.1932|59.220000000000006|3|1|0.3333333333333333|6|2|2|22|4|0.8889067380115215|0.621712143528672|3.1731323580470203|-0.6345376730807591|1|0|False|1|1
65968|9-(2-chlorophenyl)-N-(4-methoxyphenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide|COc1ccc(NC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)cc1|36|519.0300000000003|5.240420000000004|84.63999999999999|7|1|0.2307692307692307|3|6|4|36|0|0.4017007040137718|0.6536362250637893|2.8264498609425903|-1.4956429246500222|0|1|False|1|1
65970|4-(2H-tetrazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]benzamide|O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(-c2nn[nH]n2)cc1|25|333.315|1.2990999999999997|138.01999999999998|7|3|0.0|4|4|4|25|0|0.5113688896258962|0.5015250329019971|2.190706329731736|-1.4170273304266|1|0|False|1|1
65971|6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid|O=C(O)CCCC=C(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1|33|485.0050000000001|4.942600000000005|96.36|4|2|0.2|11|3|3|33|0|0.3755155652022831|0.6921784717978418|2.339803074858022|-0.7349880612198305|1|0|False|1|1
65973|2-N,4-N-bis(3-methoxypropyl)pyridine-2,4-dicarboxamide|COCCCNC(=O)c1ccnc(C(=O)NCCCOC)c1|22|309.3660000000001|0.6141999999999999|89.55|5|2|0.5333333333333333|10|1|1|22|0|0.6182960402634761|0.4108642224846236|2.0429824142587165|-1.0002281001940816|1|0|False|1|1
65975|(4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone|O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1|21|281.35900000000004|2.0396|36.440000000000005|3|0|0.2941176470588235|3|3|2|21|0|0.8636026583497495|0.4167397128460489|1.66275826063068|-1.7614210886366668|1|0|False|1|1
65978|5-nitro-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]thiophene-2-carboxamide|O=C(NN=CC=Cc1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])s1|23|336.285|2.586500000000001|140.88|8|1|0.0|6|2|2|23|0|0.4879625234134467|0.5157466551880603|2.933574388358448|-1.9551054756123127|1|0|False|1|1
65979|N-(2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazol-2-amine|c1cc2c(c(NC3=NCCN3)c1)CCC2|15|201.273|1.5464000000000002|36.42|3|2|0.4166666666666667|1|3|1|15|0|0.7228848930798919|0.2800533156418611|2.5133115803423784|-0.65277681468448|1|0|False|1|1
65981|2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid|CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O|33|452.5950000000003|5.219900000000005|78.87|4|2|0.4814814814814814|10|3|2|33|2|0.5166893132340431|0.658081175051719|2.767464711850975|-0.786254436605676|0|0|False|1|1
65983|(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enoylamino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CCC=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1csc(N)n1|30|453.5020000000002|0.3526000000000017|177.94|9|4|0.3529411764705882|7|3|1|30|4|0.3347852681086321|0.2118842189382325|3.8752811358959978|0.16138259761383|0|0|False|1|1
65984|(2S)-5-[hexyl(methyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile|CCCCCCN(C)CCCC(C#N)(c1cc(OC)c(OC)c(OC)c1)C(C)C|29|404.5950000000002|5.422080000000006|54.72000000000001|5|0|0.7083333333333334|14|1|1|29|2|0.3874375077475133|0.3606783840256634|3.038135275790145|0.0953182785942931|0|0|False|1|1
65987|(4R)-5-(8-azaspiro[4.5]decan-8-yl)-4-[(3,5-dichlorobenzoyl)amino]-5-oxopentanoic acid|O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1|29|441.3550000000004|4.139400000000004|86.71|3|2|0.5714285714285714|6|3|1|29|2|0.6949672331835018|0.5184501407788121|3.294296704385583|-0.5870539479081555|1|0|False|1|1
65990|N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide|COc1cc2c(cc1OC)C1CN(C)CCC1N=C2c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1|36|505.64000000000016|4.451720000000004|80.23|6|1|0.3214285714285714|6|5|3|36|4|0.5354309585921727|0.9088324802935656|3.240383824143016|-0.6346531040716805|0|1|False|1|1
65993|N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide|CN1C(=O)C(NC(=O)c2cc3cccc4c3n2CCC4)N=C(c2ccccc2)c2ccccc21|34|448.5260000000002|4.157400000000003|66.7|4|1|0.1785714285714285|3|6|4|34|2|0.5115478193525063|0.7512421956743395|3.0800771703353806|-0.3812415840628029|1|1|False|1|1
65995|7-[(2S,3R)-3-amino-2-methylazetidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid|CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F|29|403.36|2.6420000000000003|88.56|5|2|0.2|3|4|3|29|4|0.702066657375241|0.8627850155456932|3.514164458241148|-0.5517646408266378|1|0|False|1|1
65996|N-ethyl-1-hexyl-N-methyl-4-phenylpiperidine-4-carboxamide|CCCCCCN1CCC(C(=O)N(C)CC)(c2ccccc2)CC1|24|330.5160000000001|4.078800000000004|23.550000000000004|2|0|0.6666666666666666|8|2|1|24|0|0.6706363700324794|0.2441295387178904|2.3014298628135474|-0.8921084464215542|1|0|False|1|1
65997|1-benzyl-2-piperazin-1-ylbenzimidazole|c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1|22|292.386|2.4942|33.09|4|1|0.2777777777777778|3|4|3|22|0|0.8049487226015436|0.6306111524741597|1.9600177627811608|-1.4551870243781408|1|0|False|1|1
65998|(2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol|CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)c(F)c2)CC1|30|433.52400000000017|3.915000000000004|48.83000000000001|6|1|0.4090909090909091|7|4|3|30|2|0.612238061009276|0.8341129121758157|2.84780679954306|-2.120331296720029|1|0|False|1|1
65999|2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid|CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1|39|514.6290000000004|7.2644200000000065|72.94|5|1|0.1818181818181818|7|6|6|39|0|0.243238592025165|0.5558678545995626|2.524348968313056|-0.992656189251682|0|1|False|1|1
66000|2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid|N=C(N)c1ccc(-c2ccc(OCC3CC(CC(=O)O)C(=O)N3)cc2)cc1|27|367.405|1.99587|125.50000000000004|4|4|0.25|7|3|2|27|4|0.4398259801368377|0.5177310513986377|3.089188792259579|0.3487189799926853|1|0|False|1|1
66001|2,6-ditert-butyl-4-[3-(pyridin-3-ylmethoxy)propyl]phenol|CC(C)(C)c1cc(CCCOCc2cccnc2)cc(C(C)(C)C)c1O|26|355.5220000000001|5.531600000000006|42.35|3|1|0.5217391304347826|6|2|2|26|0|0.6926254152994593|0.6165239940408038|2.364493411457161|-0.4077789996413923|0|0|False|1|1
66002|(5S)-5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol|CN1CCc2cc(Cl)c(O)cc2C(c2cc(Br)cc3c2OCC3)C1|24|408.7230000000002|4.362800000000003|32.7|3|1|0.3684210526315789|1|4|2|24|2|0.7606959871742053|0.4760986105530809|3.24181460794105|0.2947892849495375|1|0|False|1|1
66003|2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]acetic acid|O=C(O)COCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1|28|390.4300000000001|2.773000000000001|53.010000000000005|4|1|0.3809523809523809|8|3|2|28|0|0.7028276838211627|0.7473963561880077|2.139121390816509|-1.183727204706322|1|0|False|1|1
66004|N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine|c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2|22|302.422|1.2987999999999995|57.68000000000001|5|3|0.5882352941176471|6|3|1|22|2|0.6934052328389341|0.47872755997669|3.125013840693528|0.0400311525693181|1|0|False|1|1
66007|1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochloride|OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1|22|301.47400000000016|4.330500000000004|23.47|2|1|0.7|5|3|1|22|2|0.8747104302685795|0.2902678193493616|2.618345244674164|-0.4290068160066637|1|0|False|1|1
66008|diphenyl(piperidin-2-yl)methanol;hydrochloride|OC(c1ccccc1)(c1ccccc1)C1CCCCN1|20|267.3719999999999|3.0646000000000004|32.26|2|2|0.3333333333333333|3|3|2|20|2|0.8955162254381664|0.3969401187417948|2.589405567744956|0.1167155662428699|1|0|False|1|1
66010|but-2-enedioic acid;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine|CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1|25|373.95300000000015|4.580200000000004|9.72|4|0|0.4|4|4|2|25|0|0.775124662295156|0.4192885088150122|2.206637326798349|-1.5307741972095166|1|0|False|1|1
66011|1-(bromomethyl)-4-nitrobenzene|O=[N+]([O-])c1ccc(CBr)cc1|11|216.034|2.4897|43.14|2|0|0.1428571428571428|2|1|1|11|0|0.4325861423804816|0.2182375506582514|1.8462541824510748|-1.221723570853727|1|0|False|1|1
66017|N,N'-dibenzyl-N,N'-dimethylethane-1,2-diamine|CN(CCN(C)Cc1ccccc1)Cc1ccccc1|20|268.404|3.2504000000000017|6.48|2|0|0.3333333333333333|7|2|2|20|0|0.7603393813913353|0.2168359869190034|1.6345313130700827|-0.773830808567045|1|0|False|1|1
66027|1-methyl-4-[(4-methylphenyl)disulfanyl]benzene|Cc1ccc(SSc2ccc(C)cc2)cc1|16|246.40000000000003|5.102840000000003|0.0|2|0|0.1428571428571428|3|2|2|16|0|0.6907529586436183|0.3847281112634448|1.91386955135744|-0.4191127386246187|0|0|False|1|1
66030|4-dodecylphenol|CCCCCCCCCCCCc1ccc(O)cc1|19|262.43699999999995|5.855600000000006|20.23|1|1|0.6666666666666666|11|1|1|19|0|0.49544249203551|0.1679932408678278|1.664318873594448|0.4218247743598263|0|0|False|1|1
66033|N-[2-(benzylideneamino)ethyl]-1-phenylmethanimine|C(=NCCN=Cc1ccccc1)c1ccccc1|18|236.318|3.224600000000001|24.72|2|0|0.125|5|2|2|18|0|0.5622650070107345|0.3229068547766743|2.2130564516329407|-0.40908238004365|1|0|False|1|1
66062|10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine;hydrochloride|CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2|25|370.587|5.885600000000005|6.48|4|0|0.4285714285714285|4|4|2|25|2|0.6192081845073194|0.3322441027724104|2.9429509351255057|-1.0273191910674202|0|0|False|1|1
66063|4-benzhydryloxy-1-methylpiperidine;hydrochloride|CN1CCC(OC(c2ccccc2)c2ccccc2)CC1|21|281.3990000000001|3.886800000000002|12.47|2|0|0.3684210526315789|4|3|2|21|0|0.8428209643790592|0.2860589462000327|1.9323116105066127|-0.2410177820980905|1|0|False|1|1
66064|10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;dihydrochloride|CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1|28|407.50500000000017|4.945600000000005|9.72|4|0|0.4285714285714285|4|4|2|28|0|0.7094782580960447|0.4299303054922175|2.3515992754318944|-1.5136788416957472|1|0|False|1|1
66067|1-[ethoxy(ethyl)phosphoryl]oxy-4-nitrobenzene|CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1|17|259.198|3.2231000000000023|78.67|5|0|0.4|6|1|1|17|2|0.4448780769732397|0.4422509332230164|2.868529518980651|-0.7398687707689292|1|0|False|1|1
66068|4-amino-N-[2-(diethylamino)ethyl]benzamide;hydrochloride|CCN(CC)CCNC(=O)c1ccc(N)cc1|17|235.331|1.3403999999999996|58.36|3|2|0.4615384615384615|6|1|1|17|0|0.7315396930195435|0.4098040678763614|1.7916872037718168|-1.3998353950236175|1|0|False|1|1
66069|N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;hydrochloride|CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21|24|352.42500000000007|5.259800000000004|6.48|3|0|0.3333333333333333|4|3|2|24|0|0.7410247450790446|0.2820648080146454|2.2872610473884105|-1.5168437914902049|0|0|False|1|1
66070|N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide;hydrochloride|Cc1cccc(C)c1NC(=O)C1CCCCN1C|18|246.354|2.7262400000000007|32.34|2|1|0.5333333333333333|2|2|1|18|2|0.8699043213708456|0.2505410678951011|2.3344541892189667|-1.0175976510536835|1|0|False|1|1
66096|3-(trifluoromethoxy)benzoic acid|O=C(O)c1cccc(OC(F)(F)F)c1|14|206.119|2.2834000000000003|46.53|2|1|0.125|2|1|1|14|0|0.8068327827622006|0.2623394770441933|1.7401770513886028|-0.8953227724127785|1|0|False|1|1
66097|(4,5-dimethoxy-2-nitrophenyl)methanol|COc1cc(CO)c([N+](=O)[O-])cc1OC|15|213.189|1.1042999999999998|81.83|5|1|0.3333333333333333|4|1|1|15|0|0.5978892725603548|0.4711355415767029|1.9672746572654545|-0.3937151901407266|1|0|False|1|1
66098|(3-chlorophenyl)-phenylmethanone|O=C(c1ccccc1)c1cccc(Cl)c1|15|216.667|3.571000000000001|17.07|1|0|0.0|2|2|2|15|0|0.7018029704350378|0.2091096150689642|1.3585771259595507|-0.9132070498552864|1|0|False|1|1
66099|3,5-ditert-butylbenzene-1,2-diol|CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1|16|222.328|3.692800000000004|40.46|2|2|0.5714285714285714|0|1|1|16|0|0.6571154806975309|0.235267519823107|2.247813859963715|0.2711842795887125|1|0|True|1|1
66101|N-methyl-2,4,6-trinitroaniline|CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|17|242.147|1.4528999999999996|141.45000000000002|7|1|0.1428571428571428|4|1|1|17|0|0.62120755981738|0.3583151413743092|2.5024431552671285|-0.910393078208047|1|0|False|1|1
66120|1-(2-hydroxypropyl)-3,7-dimethylpurine-2,6-dione|CC(O)Cn1c(=O)c2c(ncn2C)n(C)c1=O|17|238.247|-1.1855|82.05000000000001|7|1|0.5|2|2|2|17|2|0.7132465100276424|0.4744462456214542|2.9515111912214547|-1.0314140164317822|1|0|False|1|1
66121|2,3,5-trichlorobenzoic acid|O=C(O)c1cc(Cl)cc(Cl)c1Cl|12|225.458|3.3450000000000006|37.3|1|1|0.0|1|1|1|12|0|0.7443444171405048|0.1979634515662738|1.8826229509860024|-0.9135960072007332|1|0|False|1|1
66122|6-(5-nitrofuran-2-yl)-2H-1,2,4-triazine-3,5-dione|O=c1[nH]nc(-c2ccc([N+](=O)[O-])o2)c(=O)[nH]1|16|224.13199999999995|-0.3736000000000003|134.89|6|2|0.0|2|2|2|16|0|0.5270560770972407|0.4859033831495662|2.809363510313366|-1.573602860055456|1|0|False|1|1
66127|8,10-dimethylbenzo[a]acridine|Cc1cc(C)c2nc3ccc4ccccc4c3cc2c1|20|257.336|5.158040000000003|12.89|1|0|0.1052631578947368|0|4|4|20|0|0.3130929426158615|0.179170548290154|1.935198288760137|-0.7706699496246999|0|0|False|1|1
66142|2-[4-[4-[4-[2-(diethylamino)ethoxy]phenyl]hexan-3-yl]phenoxy]-N,N-diethylethanamine;dihydrochloride|CCC(c1ccc(OCCN(CC)CC)cc1)C(CC)c1ccc(OCCN(CC)CC)cc1|34|468.72600000000034|6.815200000000009|24.940000000000005|4|0|0.6|17|2|2|34|4|0.2543856066404865|0.4128873073979089|3.057533041137381|-0.493316456003644|0|0|False|1|1
66143|2-[4-[4-[4-[2-(diethylamino)ethoxy]phenyl]hexan-3-yl]phenoxy]-N,N-diethylethanamine|CCC(c1ccc(OCCN(CC)CC)cc1)C(CC)c1ccc(OCCN(CC)CC)cc1|34|468.72600000000034|6.815200000000009|24.940000000000005|4|0|0.6|17|2|2|34|4|0.2543856066404865|0.4128873073979089|3.057533041137381|-0.493316456003644|0|0|False|1|1
66147|4-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydrochloride|Cc1ccc(N(CC2=NCCN2)c2ccc(O)cc2)cc1|21|281.35900000000004|2.840420000000001|47.86|4|2|0.2352941176470588|4|3|2|21|0|0.905670967148002|0.6675662200460801|2.491875398490178|-0.0930496212481857|1|0|False|1|1
66148|4-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol|Cc1ccc(N(CC2=NCCN2)c2ccc(O)cc2)cc1|21|281.35900000000004|2.840420000000001|47.86|4|2|0.2352941176470588|4|3|2|21|0|0.905670967148002|0.6675662200460801|2.491875398490178|-0.0930496212481857|1|0|False|1|1
66158|(4-amino-3-methylphenyl)-bis(4-aminophenyl)methanol|Cc1cc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N|24|319.408|3.0258200000000004|98.29|4|4|0.1|3|3|3|24|0|0.4403626228836784|0.5381436639668987|2.312396983094496|-0.2105150550505666|0|0|True|1|1
66160|5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione|CC1(c2ccccc2)C(=O)NC(=O)NC1=O|16|218.212|0.3103000000000001|75.27000000000001|3|2|0.1818181818181818|1|2|1|16|0|0.6659749925974624|0.3205506561544018|2.393063160663017|0.2019069612337937|1|0|False|1|1
66162|1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5',6,6'-tetrol|CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21|25|340.4190000000001|4.157700000000006|80.92|4|4|0.4285714285714285|0|4|2|25|0|0.5429843865622943|0.4245949465865276|3.391816657901625|0.713285144347404|1|0|True|1|1
66163|4-[di(propan-2-yl)amino]-2,2-diphenylbutanenitrile|CC(C)N(CCC(C#N)(c1ccccc1)c1ccccc1)C(C)C|24|320.4800000000001|5.005180000000005|27.03|2|0|0.4090909090909091|7|2|2|24|0|0.7171502748086637|0.3643801849428568|2.3706810244262986|-0.6768979689869751|0|0|False|1|1
66166|4-[2-(4-hydroxyphenyl)butan-2-yl]phenol|CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1|18|242.318|3.8138000000000014|40.46|2|2|0.25|3|2|2|18|0|0.8587291386056654|0.4106496521225898|2.1150065029149925|0.1215365679195611|1|0|False|1|1
66175|1,4-dibromo-2,5-dimethylbenzene|Cc1cc(Br)c(C)cc1Br|10|263.96000000000004|3.8284400000000014|0.0|0|0|0.25|0|1|1|10|0|0.6675602892690891|0.1718788273082514|2.02932498797729|-0.48327372736989|1|0|False|1|1
66177|1-bromo-2,3,4,5-tetrafluorobenzene|Fc1cc(Br)c(F)c(F)c1F|11|228.97|3.0055|0.0|0|0|0.0|0|1|1|11|0|0.364072103723546|0.1650364601165106|2.345070116517009|-1.1654524547192815|1|0|False|1|1
66179|1,2,4,5-tetrachloro-3,6-bis(chloromethyl)benzene|ClCc1c(Cl)c(Cl)c(CCl)c(Cl)c1Cl|14|312.838|5.777800000000001|0.0|0|0|0.25|2|1|1|14|0|0.4795819397063215|0.2026400651549268|2.955153007895831|-0.1391558769032785|0|0|False|1|1
66180|chloro(diphenyl)phosphane|ClP(c1ccccc1)c1ccccc1|14|220.639|3.273100000000001|0.0|0|0|0.0|2|2|2|14|0|0.6817915363339407|0.2593793643887867|2.3089241128966407|-0.1798386692955071|1|0|False|1|1
66182|4-phenylbutylbenzene|c1ccc(CCCCc2ccccc2)cc1|16|210.32000000000005|4.252000000000003|0.0|0|0|0.25|5|2|2|16|0|0.6470356351847119|0.3006613096316505|1.1327382804544328|-0.0602992219238437|1|0|False|1|1
66184|7,8,10-trimethylbenzo[g]pteridine-2,4-dione|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C|19|256.265|0.7384399999999998|80.64000000000001|5|1|0.2307692307692307|0|3|1|19|0|0.6014012417984822|0.3837214010054419|2.535647168376588|-0.6996875640246208|1|0|False|1|1
66211|benzyl-diethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium;chloride|CC[N+](CC)(CCOc1ccc(C(C)(C)CC(C)(C)C)cc1)Cc1ccccc1|29|396.6390000000001|6.836000000000008|9.23|1|0|0.5555555555555556|10|2|2|29|0|0.3996308236496969|0.1930853160912868|2.5755691522904574|-0.5321313350358585|0|0|False|1|1
66212|benzyl-diethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium|CC[N+](CC)(CCOc1ccc(C(C)(C)CC(C)(C)C)cc1)Cc1ccccc1|29|396.6390000000001|6.836000000000008|9.23|1|0|0.5555555555555556|10|2|2|29|0|0.3996308236496969|0.1930853160912868|2.5755691522904574|-0.5321313350358585|0|0|False|1|1
66234|2-amino-N,N,4-trimethylbenzenesulfonamide|Cc1ccc(S(=O)(=O)N(C)C)c(N)c1|14|214.29|0.8275200000000001|63.400000000000006|3|1|0.3333333333333333|2|1|1|14|0|0.7415089572825713|0.3374319526212506|1.96967673953829|-1.7124983238436786|1|0|False|1|1
66235|5-amino-2-methyl-N-phenylbenzenesulfonamide|Cc1ccc(N)cc1S(=O)(=O)Nc1ccccc1|18|262.334|2.37802|72.19|3|2|0.0769230769230769|3|2|2|18|0|0.8340798461428579|0.5719418839791003|1.688965887530376|-1.6814080758268055|1|0|False|1|1
66236|2-methyl-5-nitro-N-phenylbenzenesulfonamide|Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1|20|292.31600000000003|2.7040200000000008|89.31|4|1|0.0769230769230769|4|2|2|20|0|0.6926813131244146|0.7113984371615006|1.7511278233634648|-2.13484066416964|1|0|False|1|1
66237|2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]phenol|CC(C)(C)c1cc(C(C)(C)c2ccc(O)c(C(C)(C)C)c2)ccc1O|25|340.507|6.018700000000007|40.46|2|2|0.4782608695652174|2|2|2|25|0|0.7016439493604555|0.4211745714621883|2.369191209746722|0.0426108224148959|0|0|False|1|1
66238|2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]phenol|CC(C)(c1ccc(O)c(Cl)c1)c1ccc(O)c(Cl)c1|19|297.181|4.730500000000004|40.46|2|2|0.2|2|2|2|19|0|0.8408816003749406|0.4036231470704577|2.197658898275648|-0.2701413933559|1|0|False|1|1
66245|N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide;hydrochloride|CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1|18|272.37|1.0895|78.43|4|3|0.5|6|1|1|18|2|0.7241218527557277|0.4593390921085725|2.45313580460358|-0.9018803525817056|1|0|False|1|1
66253|but-2-enedioic acid;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine|CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2|27|399.6290000000001|5.0388000000000055|9.72|5|0|0.4545454545454545|6|4|2|27|0|0.6278219543332592|0.4581316199032945|2.432617295820494|-1.610672271379145|0|0|False|1|1
66259|6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol;hydrochloride|Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1|19|260.3809999999999|2.850740000000001|44.620000000000005|3|2|0.5625|2|2|1|19|0|0.8585249056143486|0.3432194268496424|2.90126885302678|0.2647797988978632|1|0|False|1|1
66260|diphenyl-(2-pyridin-4-ylcyclopropyl)methanol;hydrochloride|OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1|23|301.389|4.121200000000004|33.120000000000005|2|1|0.1904761904761904|4|4|3|23|4|0.7860311388000866|0.476288610607803|3.0052149039431404|-0.1007454376718739|1|0|False|1|1
66262|N,N-dimethyl-2-(1-phenylinden-1-yl)ethanamine;hydrochloride|CN(C)CCC1(c2ccccc2)C=Cc2ccccc21|20|263.384|3.951200000000002|3.24|1|0|0.2631578947368421|4|3|2|20|2|0.8070153605853532|0.3443875444986744|3.044581731032281|0.38958541921827|1|0|False|1|1
66263|5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride|CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21|23|326.4650000000001|3.8183000000000025|23.55|3|0|0.3157894736842105|4|3|2|23|2|0.8532399650481244|0.4217419348248679|2.664288298438647|-1.0804548209026654|1|0|False|1|1
66264|(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride|CCNC(C)Cc1cccc(C(F)(F)F)c1|16|231.261|3.2459000000000024|12.03|1|1|0.5|4|1|1|16|2|0.8383597745599245|0.1888252430223622|2.3635166625467594|-0.9762463740375312|1|0|False|1|1
66265|(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine|CCNC(C)Cc1cccc(C(F)(F)F)c1|16|231.261|3.2459000000000024|12.03|1|1|0.5|4|1|1|16|2|0.8383597745599245|0.1888252430223622|2.3635166625467594|-0.9762463740375312|1|0|False|1|1
66266|1,1-diphenyl-4-piperidin-1-ylbutan-1-ol;hydrochloride|OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1|23|309.45300000000003|4.188600000000004|23.47|2|1|0.4285714285714285|6|3|2|23|0|0.8646915663127632|0.4168108469301527|1.991135926819986|-0.5905205558528348|1|0|False|1|1
66267|[4-(4-aminophenyl)sulfonylphenyl]urea|NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1|20|291.332|1.5922000000000005|115.28|4|3|0.0|3|2|2|20|0|0.7445595753677342|0.5786398955511503|1.84784446672011|-1.3267147811659352|1|0|False|1|1
66268|N-(4-benzhydrylpiperazin-1-yl)-1-(6-methylpyridin-2-yl)methanimine|Cc1cccc(C=NN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1|28|370.50000000000017|4.131120000000003|31.73|4|0|0.25|5|4|3|28|0|0.6330356690350791|0.6165926466131025|2.34890096449584|-1.2482105824348535|1|0|True|1|1
66269|2-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidine;hydrochloride|c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1|23|309.40899999999993|3.4452000000000016|30.49|3|1|0.4|3|4|2|23|4|0.9418546335851352|0.4967532025165474|3.21103609221778|0.6897082590970826|1|0|False|1|1
66270|2-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidine|c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1|23|309.40899999999993|3.4452000000000016|30.49|3|1|0.4|3|4|2|23|4|0.9418546335851352|0.4967532025165474|3.21103609221778|0.6897082590970826|1|0|False|1|1
66271|N-[4-(furan-2-yl)but-3-en-2-ylideneamino]pyridine-4-carboxamide|CC(C=Cc1ccco1)=NNC(=O)c1ccncc1|19|255.277|2.4937000000000005|67.49000000000001|4|1|0.0714285714285714|4|2|2|19|0|0.6737966965156996|0.6833061748709184|2.446815377090952|-1.5611679034677524|1|0|False|1|1
66273|but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene|CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1|22|290.4100000000001|3.707700000000002|16.130000000000003|2|0|0.35|0|4|2|22|0|0.7351080643084177|0.2395027027420458|2.392962883813976|-0.2237078293849045|1|0|False|1|1
66275|N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine;hydrochloride|CNCC12CCC(c3ccccc31)c1ccccc12|19|249.357|3.4312000000000022|12.03|1|1|0.3333333333333333|2|5|2|19|0|0.8595106903666029|0.2390032062341374|3.284368757751743|0.7959767966343685|1|0|False|1|1
66287|1-(4-phenylsulfanylphenyl)ethanone|CC(=O)c1ccc(Sc2ccccc2)cc1|16|228.316|4.040400000000003|17.07|2|0|0.0714285714285714|3|2|2|16|0|0.737385927529596|0.2745124273468888|1.61175315762258|-0.8994116045443126|1|0|False|1|1
66312|1-(4-bromophenyl)propan-1-one|CCC(=O)c1ccc(Br)cc1|11|213.074|3.041800000000002|17.07|1|0|0.2222222222222222|2|1|1|11|0|0.6897045076186269|0.1470117309258309|1.5551434132203052|-0.7108620591083182|1|0|False|1|1
66316|1-(1,3-benzodioxol-5-yl)pent-1-en-3-one|CCC(=O)C=Cc1ccc2c(c1)OCO2|15|204.225|2.4076000000000004|35.53|3|0|0.25|3|2|1|15|0|0.7090741281645757|0.2715874074026261|2.2315771259595536|0.6063115968682534|1|0|False|1|1
66324|2-bromo-2-methyl-1-phenylpropan-1-one|CC(C)(Br)C(=O)c1ccccc1|12|227.10100000000003|3.042800000000001|17.07|1|0|0.3|2|1|1|12|0|0.5601527409724018|0.1491443100300654|1.927107907561684|-0.2841684897352666|1|0|False|1|1
66342|3-[3-(3-aminophenoxy)phenoxy]aniline|Nc1cccc(Oc2cccc(Oc3cccc(N)c3)c2)c1|22|292.338|4.435600000000002|70.5|4|2|0.0|4|3|3|22|0|0.6975113031674695|0.8034744151668175|1.8008870577462286|-0.3477449616230818|1|0|False|1|1
66343|3-(2,5-dimethoxyphenyl)propanoic acid|COc1ccc(OC)c(CCC(=O)O)c1|15|210.229|1.721|55.760000000000005|3|1|0.3636363636363636|5|1|1|15|0|0.8035190132814749|0.3900283742906121|1.6155526309990371|0.0840679872129866|1|0|False|1|1
66344|1-(4-octylphenyl)ethanone|CCCCCCCCc1ccc(C(C)=O)cc1|17|232.367|4.792200000000005|17.07|1|0|0.5625|8|1|1|17|0|0.4648861430246082|0.1713494332016413|1.5236136972251728|-0.0327064663716705|1|0|False|1|1
66346|4-acetyloxy-3-methoxybenzoic acid|COc1cc(C(=O)O)ccc1OC(C)=O|15|210.185|1.3186999999999998|72.83000000000001|4|1|0.2|3|1|1|15|0|0.6012153896287922|0.4319499750845427|1.6163888880346846|0.3008650037473|1|0|False|1|1
66366|(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride|CC(C)NCC(O)COc1cccc2ccccc12|19|259.34900000000005|2.577500000000001|41.49|3|2|0.375|6|2|2|19|2|0.8375057924076362|0.5576201556433777|2.299662270854132|-0.4704660636329877|1|0|False|1|1
66367|[6-[2-(5-nitrofuran-2-yl)ethenyl]pyridin-2-yl]methanol|O=[N+]([O-])c1ccc(C=Cc2cccc(CO)n2)o1|18|246.222|2.2455000000000003|89.4|5|1|0.0833333333333333|4|2|2|18|0|0.6596119866840684|0.6977741154537672|2.631067914679697|-1.1679015100340555|1|0|False|1|1
66368|1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride|C=CCc1ccccc1OCC(O)CNC(C)C|18|249.354|2.1528|41.49|3|2|0.4666666666666667|8|1|1|18|2|0.6936807740895572|0.3748633104003636|2.603903112295889|-0.241973520329015|1|0|False|1|1
66374|(6R)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole|c1ccc(C2CN3CCSC3=N2)cc1|14|204.298|2.1461|15.6|3|0|0.3636363636363636|1|3|1|14|2|0.6962524977611555|0.193900094821137|2.9495429972708376|-0.4683931707624357|1|0|False|1|1
66375|N-[2-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide;hydrochloride|CC(C)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1|19|288.369|0.7950999999999999|98.66|5|4|0.5|6|1|1|19|2|0.5802550689237785|0.3653603139785554|2.737693860597723|-0.6295622209436157|1|0|False|1|1
66377|5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O|18|256.258|-1.2602999999999993|104.54999999999998|6|3|0.6363636363636364|3|2|1|18|6|0.6258377504628361|0.3686950964410023|3.441433498756849|0.7564162429180445|1|0|False|1|1
66392|2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid|CC12CCC3c4ccc(OCC(=O)O)cc4CCC3C1CCC2O|24|330.42400000000004|3.367000000000002|66.76|3|2|0.65|3|4|1|24|10|0.891588789011124|0.4362265069587485|3.5577134945664657|1.3410857010607622|1|0|False|1|1
66399|(1S,13R,14S,17S,18S)-18-methyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-ol|CC12CCC3c4cc5c(cc4CCC3C1CCC2O)OCO5|22|300.398|3.6323000000000025|38.69|3|1|0.6842105263157895|0|5|1|22|10|0.7948942432136251|0.3058837590187511|3.6976065788718016|1.993417168129823|1|0|False|1|1
66400|(1S,2S,3S)-2-(2-hydroxyethyl)-3-[(2R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentan-1-ol|COc1ccc2c(c1)CCC(C1CCC(O)C1(C)CCO)C2|22|304.43000000000006|2.9597000000000016|49.69|3|2|0.6842105263157895|4|3|1|22|8|0.8989236592486098|0.4215554683994637|3.6638520480539984|1.654080529699464|1|0|False|1|1
66401|(8R,9S,13S,14S,16R,17R)-16-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)cc4CCC3C1CC(Br)C2O|21|351.28399999999993|3.982600000000004|40.46|2|2|0.6666666666666666|0|4|1|21|12|0.694346337306339|0.2692691481548157|3.9995626797478687|2.081259173192815|1|0|False|1|1
66403|(6R)-6-[(1S,2S,3S)-2-ethyl-3-hydroxy-2-methylcyclopentyl]-5,6,7,8-tetrahydronaphthalen-2-ol|CCC1(C)C(O)CCC1C1CCc2cc(O)ccc2C1|20|274.404|3.684300000000003|40.46|2|2|0.6666666666666666|2|3|1|20|8|0.8632980986756262|0.2785945823144176|3.7145418453512|1.840328238939956|1|0|False|1|1
66406|16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-triene-6,15-diol|CC12CCC3Cc4ccc(O)cc4CCC3C1CCC2O|21|286.415|3.6843000000000026|40.46|2|2|0.6842105263157895|0|4|1|21|10|0.7634660188163739|0.2520058598261073|3.703723044040292|2.232342229792577|1|0|False|1|1
66410|(8R,9S,13S,14S,16S,17S)-16-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CCC1CC2C3CCc4cc(O)ccc4C3CCC2(C)C1O|22|300.442|4.245300000000004|40.46|2|2|0.7|1|4|1|22|12|0.8139124566420259|0.2672417603459659|3.916426846834289|2.3139920194856414|1|0|False|1|1
66413|(8R,9S,13S,14S,17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol|CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C|21|286.4150000000001|3.9993000000000025|40.46|2|2|0.6842105263157895|0|4|1|21|10|0.7565472552201233|0.2522507409172603|3.713663995800396|1.9378806226297671|1|0|False|1|1
66414|(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12|22|302.41400000000004|3.6178000000000026|49.69|3|2|0.6842105263157895|1|4|1|22|10|0.832809135520442|0.3454029817125554|3.6435369991571607|2.155094243234655|1|0|False|1|1
66417|(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one|CC12CCC3c4ccc(O)cc4CCC3C1CC(=O)C2O|21|286.371|2.788200000000001|57.53|3|2|0.6111111111111112|0|4|1|21|10|0.770778973019569|0.3347863446861255|3.846401675070278|2.278470108713248|1|0|False|1|1
66418|(8R,9S,13S,14S,15S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,17-triol|CC12CCC3c4ccc(O)cc4CCC3C1C(O)CC2O|21|288.387|2.5800000000000005|60.69|3|3|0.6666666666666666|0|4|1|21|12|0.687428138033629|0.306280983365689|3.994125130856082|2.4498577238724337|1|0|False|1|1
66419|(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one|CC12CCC3c4ccc(O)cc4C(=O)CC3C1CCC2O|21|286.371|3.249400000000002|57.53|3|2|0.6111111111111112|0|4|1|21|10|0.7694281136292925|0.3359472508728446|3.791204804144593|2.3358994730901057|1|0|False|1|1
66421|(8S,9S,13R,14S,16R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol|CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2|20|272.388|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.827262870821421|2.413397988270656|1|0|False|1|1
66423|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;propanoic acid|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
66425|(8R,9S,13S,14S,17S)-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|Cc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12|21|286.415|3.917620000000002|40.46|2|2|0.6842105263157895|0|4|1|21|10|0.7586815231482003|0.2521968093299948|3.715954478199353|2.205871330894005|1|0|False|1|1
66426|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol|CC12CCC3c4cc(O)ccc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.596896878918588|2.162484011694056|1|0|False|1|1
66428|(8R,9S,13S,14S,17S)-17-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol|CCC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C|22|300.4420000000001|4.389400000000004|40.46|2|2|0.7|1|4|1|22|10|0.8072793184709899|0.2672953381203214|3.80167124233334|1.961568222979914|1|0|False|1|1
66432|(8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol|CCC12CCC3c4ccc(OC)cc4CCC3C1CCC2O|22|300.442|4.302300000000004|29.46|2|1|0.7|2|4|1|22|10|0.8819959797966676|0.2617258132715768|3.769618495080591|1.8658625628020544|1|0|False|1|1
66437|(8R,9S,13S,14S,17S)-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|Cc1c(O)ccc2c1CCC1C2CCC2(C)C(O)CCC12|21|286.415|3.917620000000002|40.46|2|2|0.6842105263157895|0|4|1|21|10|0.7586815231482003|0.2521968093299948|3.733163604666106|2.2059913897125765|1|0|False|1|1
66439|(8R,9S,13S,14S,17S)-13-methyl-16-methylidene-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol|C=C1CC2C3CCc4cc(O)ccc4C3CCC2(C)C1O|21|284.39899999999994|3.7753000000000014|40.46|2|2|0.5789473684210527|0|4|1|21|10|0.711867043919766|0.251537863618521|3.990887463857762|2.128398180221148|1|0|False|1|1
66440|4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid|CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC(=O)O|27|372.4610000000001|4.0249000000000015|83.83|4|2|0.6363636363636364|4|4|1|27|10|0.7799181434715997|0.5593847793096526|3.7189752639886544|1.792666450061193|1|0|False|1|1
66444|(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol|C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C|23|310.4370000000001|3.915600000000003|29.46|2|1|0.6190476190476191|1|4|1|23|10|0.7968347529245803|0.2461384994894581|3.8100701433275166|1.191766281363878|1|0|False|1|1
66451|2-[4-(4-aminophenyl)sulfonylanilino]acetic acid|Nc1ccc(S(=O)(=O)c2ccc(NCC(=O)O)cc2)cc1|21|306.343|1.5981|109.49|5|3|0.0714285714285714|5|2|2|21|0|0.7237919193115705|0.6673685535463402|1.9256982623419847|-0.9349135102120046|1|0|False|1|1
66452|3-amino-4-hydroxy-N-propan-2-ylbenzenesulfonamide|CC(C)NS(=O)(=O)c1ccc(O)c(N)c1|15|230.289|0.6611000000000001|92.42|4|3|0.3333333333333333|3|1|1|15|0|0.5251100380380959|0.3938746081666483|2.090043177975515|-1.115812568694667|1|0|False|1|1
66453|3-amino-4-hydroxy-N-phenylbenzenesulfonamide|Nc1cc(S(=O)(=O)Nc2ccccc2)ccc1O|18|264.30600000000004|1.7752|92.42|4|3|0.0|3|2|2|18|0|0.5816319211534651|0.5904213957819096|1.7782458875303746|-1.1505006313984834|1|0|False|1|1
66454|3-amino-N-phenylbenzenesulfonamide|Nc1cccc(S(=O)(=O)Nc2ccccc2)c1|17|248.30700000000004|2.0696|72.19|3|2|0.0|3|2|2|17|0|0.8166373474728847|0.5609578857301245|1.601489658763633|-1.6791875474636293|1|0|False|1|1
66455|3-amino-N-butyl-4-methoxybenzenesulfonamide|CCCCNS(=O)(=O)c1ccc(OC)c(N)c1|17|258.343|1.3558|81.42|4|2|0.4545454545454545|6|1|1|17|0|0.595960872137071|0.5018024953897666|1.8859739397000883|-1.2928548443327763|1|0|False|1|1
66456|3-amino-4-hydroxy-N-methylbenzenesulfonamide|CNS(=O)(=O)c1ccc(O)c(N)c1|13|202.235|-0.1175000000000002|92.42|4|3|0.1428571428571428|2|1|1|13|0|0.4602951951195692|0.3480732649630101|2.0945180305518125|-1.1124906218716542|1|0|False|1|1
66457|4-methyl-N-(2-methylphenyl)benzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2ccccc2C)cc1|18|261.346|3.1042400000000017|46.17|2|1|0.1428571428571428|3|2|2|18|0|0.9224151091127474|0.4266241832895099|1.4796591182996082|-1.8298838657031|1|0|False|1|1
66458|4-amino-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide|CC(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1|19|298.393|2.0445|97.97|6|2|0.2727272727272727|4|2|2|19|0|0.841708019568093|0.6877951663509052|2.222013144707949|-2.048615475611853|1|0|False|1|1
66459|N-(3-nitrophenyl)benzenesulfonamide|O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1|19|278.289|2.395600000000001|89.31|4|1|0.0|4|2|2|19|0|0.6865097224576804|0.6983196235257758|1.6594843571674789|-2.0314073962007364|1|0|False|1|1
66461|2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol|CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl|20|314.216|3.662900000000002|50.94|4|1|0.4285714285714285|6|2|2|20|2|0.8849938134325|0.719220031833651|3.012647163014094|-1.007640079975595|1|0|False|1|1
66462|(8R,9S,13S,14S,17R)-17-ethenyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol|C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C|22|296.4100000000001|3.612600000000002|40.46|2|2|0.6|0|4|1|22|10|0.7180018360911579|0.2546580771601586|3.9347104482886746|1.5931756948324591|1|0|False|1|1
66470|6-aminonaphthalene-1-sulfonic acid|Nc1ccc2c(S(=O)(=O)O)cccc2c1|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.9513455015431305|-0.5237835622040666|1|0|False|1|1
66471|N-ethyl-2-nitro-N-phenylbenzenesulfonamide|CCN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]|21|306.343|2.8100000000000014|80.52|4|0|0.1428571428571428|5|2|2|21|0|0.628098697137355|0.6262239521886742|1.9458682888671817|-1.9594210588865617|1|0|False|1|1
66472|2-amino-N-ethyl-N-phenylbenzenesulfonamide|CCN(c1ccccc1)S(=O)(=O)c1ccccc1N|19|276.361|2.484|63.400000000000006|3|1|0.1428571428571428|4|2|2|19|0|0.8725537238685952|0.59707484447441|1.883486389097813|-1.5138578215656842|1|0|False|1|1
66474|perylene-3,4,9,10-tetracarboxylic acid|O=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)O)c1c25)c43|32|428.35200000000015|4.530000000000002|149.2|4|4|0.0|4|5|5|32|0|0.2408848885347478|0.3998675609053952|2.1330261099505154|0.1862183938291062|1|1|False|1|1
66475|7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone|O=C1NC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O|30|390.35400000000016|3.5044000000000013|92.34|4|2|0.0|0|7|5|30|0|0.2404648815008054|0.4974880347490644|2.370336820276936|0.12221973344598|1|0|False|1|1
66476|14-methyl-10-(4-methylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione|Cc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1|28|366.4200000000001|4.801920000000004|51.1|4|1|0.0833333333333333|2|5|4|28|0|0.4880954144477893|0.6284617999474994|2.2481061985088164|-0.6189393079203177|1|0|True|1|1
66477|1,4-diamino-9,10-dioxoanthracene-2,3-dicarbonitrile|N#Cc1c(N)c2c(c(N)c1C#N)C(=O)c1ccccc1C2=O|22|288.2660000000001|1.3697600000000003|133.76|6|2|0.0|0|3|2|22|0|0.5997942678384444|0.4848225896249502|2.604387972571372|-0.2721264260045317|1|0|True|1|1
66478|N-(4-bromo-9,10-dioxoanthracen-1-yl)benzamide|O=C(Nc1ccc(Br)c2c1C(=O)c1ccccc1C2=O)c1ccccc1|26|406.23500000000007|4.4768000000000026|63.24|3|1|0.0|2|4|3|26|0|0.5342156114271935|0.656736040421085|1.9709282420624128|-0.6061589797678075|1|1|True|1|1
66479|N-(4-amino-9,10-dioxoanthracen-1-yl)benzamide|Nc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O|26|342.3540000000001|3.2965000000000018|89.25999999999999|4|2|0.0|2|4|3|26|0|0.5470752644383556|0.7359670682861161|1.9541519426861136|-0.5390530913940652|1|0|True|1|1
66480|1-amino-4-bromo-2-methylanthracene-9,10-dione|Cc1cc(Br)c2c(c1N)C(=O)c1ccccc1C2=O|19|316.15400000000005|3.115120000000001|60.16|3|1|0.0666666666666666|0|3|2|19|0|0.6483293386344866|0.4866574013436014|2.245101606246409|-0.0373724357489737|1|0|True|1|1
66481|2-bromo-1,4-dihydroxyanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(O)c(Br)cc(O)c21|19|319.11|2.6357000000000004|74.60000000000001|4|2|0.0|0|3|2|19|0|0.6247811113382568|0.5854380934482315|2.211135925773039|0.7859254076303684|1|0|True|1|1
66482|2-chloro-1,4-dihydroxyanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(O)c(Cl)cc(O)c21|19|274.659|2.5266000000000006|74.60000000000001|4|2|0.0|0|3|2|19|0|0.6178413321460439|0.5579563790815788|2.201491547074814|0.5850266876916791|1|0|True|1|1
66483|1,5-diamino-2,4,6,8-tetrabromoanthracene-9,10-dione|Nc1c(Br)cc(Br)c2c1C(=O)c1c(Br)cc(Br)c(N)c1C2=O|22|553.83|4.676400000000001|86.18|4|2|0.0|0|3|2|22|0|0.3961397064332609|0.644147608558305|2.912476787083497|0.1463295813896045|0|0|True|1|1
66484|1,4,5,8-tetrachloroanthracene-9,10-dione|O=C1c2c(Cl)ccc(Cl)c2C(=O)c2c(Cl)ccc(Cl)c21|20|345.99600000000004|5.075600000000001|34.14|2|0|0.0|0|3|2|20|0|0.569238287887781|0.299947347588703|2.068279295741545|-0.12387081434765|0|0|True|1|1
66485|5,8,9,10-tetrahydroxy-2,3-dihydroanthracene-1,4-dione|O=C1CCC(=O)c2c1c(O)c1c(O)ccc(O)c1c2O|20|274.228|1.8214000000000008|115.06000000000002|6|4|0.1428571428571428|0|3|2|20|0|0.5445787651872039|0.3554537581317599|2.7924440005196427|1.01331610433675|1|0|True|1|1
66486|N-(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)-4-methylbenzenesulfonamide|COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2c(c1N)C(=O)c1ccccc1C2=O|30|422.4620000000002|3.162020000000001|115.56|6|2|0.0909090909090909|4|4|3|30|0|0.4882495077529021|0.8200117886146289|2.273148175462936|-0.6036421443102732|1|0|True|1|1
66487|2,4-dianilino-1-hydroxyanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(O)c(Nc3ccccc3)cc(Nc3ccccc3)c21|31|406.4410000000001|5.654800000000003|78.43|5|3|0.0|4|5|4|31|0|0.2653196916266723|0.7427581121630659|2.184566780525474|-0.0100055149627096|0|1|True|1|1
66488|4-[(4-amino-2,5-dimethylphenyl)-(2-chlorophenyl)methyl]-2,5-dimethylaniline|Cc1cc(C(c2cc(C)c(N)cc2C)c2ccccc2Cl)c(C)cc1N|26|364.9200000000001|5.918280000000005|52.04|2|2|0.217391304347826|3|3|3|26|0|0.4474281281753375|0.5452564595194296|2.50755733345066|-0.4722376192917691|0|0|True|1|1
66489|6-amino-13H-naphtho[2,3-c]acridine-5,8,14-trione|Nc1cc2c(=O)c3ccccc3[nH]c2c2c1C(=O)c1ccccc1C2=O|26|340.3380000000001|3.038900000000001|93.02|4|2|0.0|0|5|4|26|0|0.3346311499024156|0.5771712650410261|2.366488533122705|0.2842256601983577|1|0|True|1|1
66490|2-[[5-(2-carboxyanilino)-9,10-dioxoanthracen-1-yl]amino]benzoic acid|O=C(O)c1ccccc1Nc1cccc2c1C(=O)c1cccc(Nc3ccccc3C(=O)O)c1C2=O|36|478.46000000000015|5.345600000000003|132.8|6|4|0.0|6|5|4|36|0|0.2568659167676603|0.5177949547339955|2.251989890922319|-0.1245366269900222|0|1|True|1|1
66492|10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione|Cn1c(=O)cc2c3c(c(Br)ccc31)C(=O)c1ccccc1-2|21|340.17600000000004|3.512400000000002|39.07|3|0|0.0588235294117647|0|4|3|21|0|0.4913872979070878|0.4152231443672741|2.326041795138817|-0.1924780787974714|1|0|False|1|1
66493|8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione|O=C1OC(=O)c2ccc(Br)c3cccc1c23|16|277.073|2.9129000000000005|43.370000000000005|3|0|0.0|0|3|2|16|0|0.5489788660982436|0.3619468382710589|2.288268475348332|0.09027850494445|1|0|False|1|1
66494|2-[bis(4-hydroxyphenyl)methyl]benzoic acid|O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1|24|320.34400000000005|3.976200000000001|77.76|3|3|0.05|4|3|3|24|0|0.6355187968773086|0.6466555469697841|2.036428731591828|0.0486268197483666|1|0|False|1|1
66495|4-[[2-(hydroxymethyl)phenyl]-(4-hydroxyphenyl)methyl]phenol|OCc1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1|23|306.36100000000005|3.7703000000000015|60.69|3|3|0.1|4|3|3|23|0|0.6430237203061254|0.6230745032517796|2.0893712415053027|0.2309164724340478|1|0|False|1|1
66496|1-[(7-oxobenzo[a]phenalen-3-yl)amino]anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Nc3ccc4c5c(cccc35)C(=O)c3ccccc3-4)cccc21|35|451.48100000000017|6.570200000000005|63.24|4|1|0.0|2|7|5|35|0|0.3228968071345896|0.5650174622167347|2.331492374365764|-0.1433876852896228|0|1|True|1|1
66498|3,9-dibromobenzo[b]phenalen-7-one|O=C1c2cc(Br)ccc2-c2ccc(Br)c3cccc1c23|20|388.0580000000001|5.576200000000002|17.07|1|0|0.0|0|4|3|20|0|0.3847700561390834|0.2438095575549316|2.12850445935905|-0.26520817329914|0|0|False|1|1
66499|N-(5-chloro-9,10-dioxoanthracen-1-yl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2cccc3c2C(=O)c2cccc(Cl)c2C3=O)cc1|28|411.8660000000001|4.224620000000003|80.31|4|1|0.0476190476190476|3|4|3|28|0|0.5468290083010704|0.8387678402733219|2.125398077207043|-1.021566379969993|1|1|True|1|1
66500|1,8-bis(4-methylanilino)anthracene-9,10-dione|Cc1ccc(Nc2cccc3c2C(=O)c2c(Nc4ccc(C)cc4)cccc2C3=O)cc1|32|418.49600000000015|6.566040000000005|58.2|4|2|0.0714285714285714|4|5|4|32|0|0.3466905781524575|0.7694425628436119|2.076513096669037|-0.2775545762507749|0|1|True|1|1
66501|1,8-diphenoxyanthracene-9,10-dione|O=C1c2cccc(Oc3ccccc3)c2C(=O)c2c(Oc3ccccc3)cccc21|30|392.4100000000001|6.046600000000003|52.60000000000001|4|0|0.0|4|5|4|30|0|0.3737473358095243|0.6149837579782547|1.9388564906373065|0.12586780030431|0|0|True|1|1
66502|2-[[5-(oxaloamino)-9,10-dioxoanthracen-1-yl]amino]-2-oxoacetic acid|O=C(O)C(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)C(=O)O)c1C2=O|28|382.2840000000001|0.5082|166.93999999999997|6|4|0.0|2|3|2|28|0|0.4650092977779488|0.3722529088101948|2.371081633731489|-0.1844578028359642|1|0|True|1|1
66503|1,5-bis(4-methylanilino)anthracene-9,10-dione|Cc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(C)cc4)c2C3=O)cc1|32|418.49600000000015|6.5660400000000045|58.2|4|2|0.0714285714285714|4|5|4|32|0|0.3466905781524575|0.7694425628436119|2.044126631114077|-0.3498222414888999|0|1|True|1|1
66504|2-amino-1-chloroanthracene-9,10-dione|Nc1ccc2c(c1Cl)C(=O)c1ccccc1C2=O|18|257.67600000000004|2.6976000000000004|60.16|3|1|0.0|0|3|2|18|0|0.63007657848866|0.4556880308764358|2.1077455798380687|0.2160966850079055|1|0|True|1|1
66506|8-anilino-5-(4-hydroxyanilino)naphthalene-1-sulfonic acid|O=S(=O)(O)c1cccc2c(Nc3ccc(O)cc3)ccc(Nc3ccccc3)c12|29|406.4630000000001|5.279300000000003|98.66|5|4|0.0|5|4|4|29|0|0.2658676861125716|0.5783160539074028|2.1699253478418914|-0.5255123472358895|0|1|False|1|1
66507|8-amino-5-bromo-9,10-dioxoanthracene-1,7-disulfonic acid|Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O|26|462.2550000000002|1.3001000000000005|168.89999999999998|7|3|0.0|2|3|2|26|0|0.3753420205359521|0.4489514811570204|2.734569987201217|0.0008897247085499|1|0|True|1|1
66508|N-(8-acetamido-9,10-dioxoanthracen-1-yl)acetamide|CC(=O)Nc1cccc2c1C(=O)c1c(NC(C)=O)cccc1C2=O|24|322.32000000000005|2.3788|92.34|4|2|0.1111111111111111|2|3|2|24|0|0.7574201521198222|0.6481678585227854|2.1061901466473607|-0.2224042260704915|1|0|True|1|1
66510|1-chloro-4-hydroxyanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Cl)ccc(O)c21|18|258.66|2.821000000000001|54.370000000000005|3|1|0.0|0|3|2|18|0|0.6745519408717526|0.4473502943975211|1.956603733684224|0.2617060503021111|1|0|True|1|1
66512|1-(2-tert-butyl-4,6-dimethylphenyl)ethanone|CC(=O)c1c(C)cc(C)cc1C(C)(C)C|15|204.313|3.8035400000000026|17.07|1|0|0.5|1|1|1|15|0|0.635761527355639|0.136377094711069|2.143407207872743|-0.2302018246151333|1|0|False|1|1
66513|4-[(4-amino-3-methylphenyl)-phenylmethyl]-2-methylaniline|Cc1cc(C(c2ccccc2)c2ccc(N)c(C)c2)ccc1N|23|302.42100000000005|4.648040000000003|52.04|2|2|0.1428571428571428|3|3|3|23|0|0.5464116685122469|0.5142384209931112|2.120783323269692|-0.358759269618026|1|0|True|1|1
66516|4-(benzenesulfonamido)-5-hydroxynaphthalene-2,7-disulfonic acid|O=S(=O)(O)c1cc(O)c2c(NS(=O)(=O)c3ccccc3)cc(S(=O)(=O)O)cc2c1|29|459.4790000000001|1.8396000000000003|175.14|7|4|0.0|5|3|3|29|0|0.414742202337865|0.4425086940543551|2.4624743889768475|-0.5843686072173275|1|0|False|1|1
66517|4-amino-5-(benzenesulfonyloxy)naphthalene-2,7-disulfonic acid|Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(OS(=O)(=O)c3ccccc3)c12|29|459.47900000000016|1.6830999999999996|178.12999999999997|8|3|0.0|5|3|3|29|0|0.2886449621094182|0.4919344590240503|2.618625276550812|-0.3114895025685518|1|0|False|1|1
66521|1,4-dibromonaphthalene|Brc1ccc(Br)c2ccccc12|12|285.966|4.364800000000002|0.0|0|0|0.0|0|2|2|12|0|0.6744437446410515|0.2488962578833677|1.7548347740775228|-0.5601820996071584|1|0|False|1|1
66522|1-amino-9,10-dioxoanthracene-2-sulfonic acid|Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O|21|303.2950000000001|1.2909000000000002|114.53|5|2|0.0|1|3|2|21|0|0.5168796784263247|0.5761070235308162|2.2014581953309555|0.0852021235900142|1|0|True|1|1
66523|4,5-dihydroxynaphthalene-1-sulfonic acid|O=S(=O)(O)c1ccc(O)c2c(O)cccc12|16|240.236|1.4977|94.83|4|3|0.0|1|2|2|16|0|0.6563823388300501|0.4916505058533998|2.2122622499458267|0.1160981805315124|1|0|False|1|1
66525|(5-benzoylnaphthalen-1-yl)-phenylmethanone|O=C(c1ccccc1)c1cccc2c(C(=O)c3ccccc3)cccc12|26|336.39000000000004|5.301800000000004|34.14|2|0|0.0|4|4|4|26|0|0.4738091474916492|0.3697785192871238|1.57818061840711|-0.2840266979767615|0|0|False|1|1
66526|1-N,1-N,2-N,2-N-tetraethylbenzene-1,2-dicarboxamide|CCN(CC)C(=O)c1ccccc1C(=O)N(CC)CC|20|276.38000000000005|2.6506000000000007|40.620000000000005|2|0|0.5|6|1|1|20|0|0.8011561410196469|0.2703548938099543|1.918044000519643|-0.94283878360704|1|0|False|1|1
66527|5-amino-2-(4-amino-5-methyl-2-sulfophenyl)-4-methylbenzenesulfonic acid|Cc1cc(-c2cc(C)c(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)cc1N|24|372.4240000000001|1.62824|160.78|6|4|0.1428571428571428|3|2|2|24|0|0.4666799807809495|0.4166611906112435|2.6882248635433683|-0.1340273601659375|0|0|False|1|1
66528|benzo[e][1,2,3]benzoxadiazole-5-sulfonic acid|O=S(=O)(O)c1cc2onnc2c2ccccc12|17|250.235|1.6227|93.29|5|1|0.0|1|3|3|17|0|0.6594497073009543|0.6203378411367559|2.6284877356867096|-0.4173181338880469|1|0|False|1|1
66529|3-chloro-9,10-dioxoanthracene-2-carboxylic acid|O=C(O)c1cc2c(cc1Cl)C(=O)c1ccccc1C2=O|20|286.67|2.813600000000001|71.44|3|1|0.0|1|3|2|20|0|0.7464792975544249|0.5016556975681165|1.959580410776052|-0.2080415158427349|1|0|True|1|1
66530|N-(3-chloro-9,10-dioxoanthracen-2-yl)acetamide|CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O|21|299.713|3.073800000000001|63.24|3|1|0.0625|1|3|2|21|0|0.7508421565496974|0.5031689838151313|1.9952298273287208|-0.665464396642938|1|0|True|1|1
66531|2-hydroxy-11H-benzo[a]carbazole-3-carboxylic acid|O=C(O)c1cc2ccc3c4ccccc4[nH]c3c2cc1O|21|277.279|3.878100000000001|73.32|2|3|0.0|1|4|4|21|0|0.4940728452346897|0.3649528505843051|2.129607466586016|0.4661706877905096|1|0|False|1|1
66532|2-tert-butylanthracene-9,10-dione|CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O|20|264.324|3.7595000000000014|34.14|2|0|0.2222222222222222|0|3|2|20|0|0.6192486466042131|0.275511793034586|1.8833409702166115|-0.12534832971279|1|0|True|1|1
66533|9,10-dioxoanthracene-2,7-disulfonic acid|O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2cc(S(=O)(=O)O)ccc21|24|368.3440000000001|0.9554|142.87999999999997|6|2|0.0|2|3|2|24|0|0.6366189031918951|0.5681342845769253|2.2314004083818126|-0.085140209130875|1|0|True|1|1
66534|9,10-dioxoanthracene-2,6-disulfonic acid|O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2ccc(S(=O)(=O)O)cc21|24|368.3440000000001|0.9554|142.87999999999997|6|2|0.0|2|3|2|24|0|0.636618903191895|0.5681342845769253|2.2314004083818126|-0.085140209130875|1|0|True|1|1
66536|2,5-dichloro-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid|CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1|19|323.1570000000001|2.3527000000000005|87.03999999999999|4|1|0.2|2|2|1|19|0|0.8464645984169763|0.4560223670262666|2.7738627896783647|-0.9580727853954106|1|0|False|1|1
66537|4-(4-amino-2-methylphenyl)-3-methylaniline|Cc1cc(N)ccc1-c1ccc(N)cc1C|16|212.296|3.1348400000000014|52.04|2|2|0.1428571428571428|1|2|2|16|0|0.7133911900621517|0.3646441374674735|1.9224575662574228|-0.1807688472107875|1|0|False|1|1
66538|4-(4-amino-2-chlorophenyl)-3-chloroaniline|Nc1ccc(-c2ccc(N)cc2Cl)c(Cl)c1|16|253.132|3.8248000000000015|52.04|2|2|0.0|1|2|2|16|0|0.7586739279140474|0.3815186465868674|1.981272251572108|-0.5445952442057375|1|0|False|1|1
66543|1-[(2-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2ccccc2c1Cc1c(S(=O)(=O)O)ccc2ccccc12|29|428.4870000000001|4.077200000000003|108.74|4|2|0.0476190476190476|4|4|4|29|0|0.4742970435107454|0.7669208875097122|2.357680510559227|-0.2341395767359413|1|1|False|1|1
66544|7-nitrobenzo[e][1,2,3]benzoxadiazole-5-sulfonic acid|O=[N+]([O-])c1ccc2c(c1)c(S(=O)(=O)O)cc1onnc12|20|295.232|1.5308999999999997|136.43|7|1|0.0|2|3|3|20|0|0.4265891257102912|0.5254650354133239|2.848299571615213|-0.85795744899839|1|0|False|1|1
66545|5,6-diaminonaphthalene-1-sulfonic acid|Nc1ccc2c(S(=O)(=O)O)cccc2c1N|16|238.268|1.2509|106.41|4|3|0.0|1|2|2|16|0|0.5117360378216342|0.4774369868042881|2.209625040643504|-0.4187587379755311|1|0|False|1|1
66546|3-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,5-disulfonic acid|Cc1cc(N)ccc1N=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1|28|421.4560000000001|3.6392200000000017|159.48|7|3|0.0588235294117647|4|3|3|28|0|0.3291596505374506|0.586003337648089|2.750080014298291|-0.6901813892114035|1|0|True|1|1
66548|5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one|COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2|19|258.273|2.985800000000001|48.67|4|0|0.2666666666666666|1|3|2|19|0|0.7376958332023982|0.4431900601811135|2.81171425557096|2.294949201745863|1|0|False|1|1
66549|N-(2-methoxynaphthalen-1-yl)acetamide|COc1ccc2ccccc2c1NC(C)=O|16|215.252|2.8068|38.33|2|1|0.1538461538461538|2|2|2|16|0|0.8360793645942823|0.3576843191020945|1.728813090732947|-0.5265289622968624|1|0|False|1|1
66551|2-(2-methylnaphthalen-1-yl)acetic acid|Cc1ccc2ccccc2c1CC(=O)O|15|200.237|2.77532|37.3|1|1|0.1538461538461538|2|2|2|15|0|0.8088787965473693|0.291854945863273|1.7327715803423764|-0.2237087744813399|1|0|False|1|1
66552|(2-aminonaphthalen-1-yl)methanesulfonic acid|Nc1ccc2ccccc2c1CS(=O)(=O)O|16|237.28|1.8098|80.39|3|2|0.0909090909090909|2|2|2|16|0|0.6162611278071917|0.5115653688005015|2.145484489334345|-0.261555496158|1|0|False|1|1
66553|4-N-(7-chloro-3-methylquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine|CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12|23|333.9070000000001|5.119020000000004|28.16|3|1|0.5263157894736842|8|2|2|23|2|0.7263914361076805|0.5266298108540788|2.849933228508577|-1.2323754398015263|0|0|False|1|1
66554|8-amino-5-phenyldiazenylnaphthalen-2-ol|Nc1ccc(N=Nc2ccccc2)c2ccc(O)cc12|20|263.30000000000007|4.543000000000002|70.97|4|2|0.0|2|3|3|20|0|0.5258543267462645|0.6841843946934154|2.324196431996212|-0.2525729433280299|1|0|True|1|1
66557|(4-chlorophenyl)-(2-hydroxy-4-methoxyphenyl)methanone|COc1ccc(C(=O)c2ccc(Cl)cc2)c(O)c1|18|262.692|3.285200000000001|46.53|3|1|0.0714285714285714|3|2|2|18|0|0.8637045549111864|0.5250763999970475|1.633716964453452|-0.3997826595084889|1|0|False|1|1
66558|(2-chlorophenyl)-(4-chlorophenyl)methanone|O=C(c1ccc(Cl)cc1)c1ccccc1Cl|16|251.112|4.224400000000002|17.07|1|0|0.0|2|2|2|16|0|0.729885871692436|0.2171368362783301|1.4036869368867926|-1.233673668985375|1|0|False|1|1
66561|quinoline-8-sulfonic acid|O=S(=O)(O)c1cccc2cccnc12|14|209.226|1.4815|67.26|3|1|0.0|1|2|2|14|0|0.7222081701160729|0.451164690301813|1.934630881550124|-1.087559229482893|1|0|False|1|1
66562|2-(4-chloro-3-nitrobenzoyl)benzoic acid|O=C(O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1|21|305.673|3.1774000000000022|97.51|4|1|0.0|4|2|2|21|0|0.5312276718352436|0.714797216363345|1.8504800576791336|-1.250861311055862|1|0|False|1|1
66563|2-(4-methylbenzoyl)benzoic acid|Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1|18|240.258|2.924220000000001|54.370000000000005|2|1|0.0666666666666666|3|2|2|18|0|0.8390473169058821|0.4334631987047278|1.4824671182996063|-0.5651697939074221|1|0|False|1|1
66564|2-(4-chlorobenzoyl)benzoic acid|O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1|18|260.676|3.269200000000001|54.37|2|1|0.0|3|2|2|18|0|0.861981648028019|0.4439472568157285|1.50200404137653|-0.7206970814098221|1|0|False|1|1
66565|8-amino-5-[(4-aminophenyl)diazenyl]naphthalene-2-sulfonic acid|Nc1ccc(N=Nc2ccc(N)c3cc(S(=O)(=O)O)ccc23)cc1|24|342.38000000000005|3.666300000000001|131.12999999999997|6|3|0.0|3|3|3|24|0|0.3794907456510534|0.6383573672856105|2.5621691989383546|-0.7698671252923125|1|0|True|1|1
66566|4-aminonaphthalene-1,7-disulfonic acid|Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12|19|303.317|0.9154000000000002|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268227|2.2980258666014404|-0.5911008217454473|1|0|False|1|1
66567|4-aminonaphthalene-1,6-disulfonic acid|Nc1ccc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc12|19|303.31700000000006|0.9154|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268227|2.291709251216824|-0.642957492439079|1|0|False|1|1
66568|5-amino-8-[(4-aminophenyl)diazenyl]naphthalene-2-sulfonic acid|Nc1ccc(N=Nc2ccc(N)c3ccc(S(=O)(=O)O)cc23)cc1|24|342.3800000000001|3.666300000000001|131.12999999999997|6|3|0.0|3|3|3|24|0|0.3794907456510534|0.6383573672856105|2.554832803990017|-0.7577054648401874|1|0|True|1|1
66570|4-(2,5-dibutoxy-4-nitrophenyl)morpholine|CCCCOc1cc([N+](=O)[O-])c(OCCCC)cc1N1CCOCC1|25|352.4310000000001|3.789200000000003|74.07000000000001|6|0|0.6666666666666666|10|2|1|25|0|0.3622672614221995|0.3496835710962799|2.247096306599177|-1.2072629354532598|1|0|True|1|1
66571|4-(2,5-diethoxy-4-nitrophenyl)morpholine|CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1|21|296.32300000000004|2.2288|74.07000000000001|6|0|0.5714285714285714|6|2|1|21|0|0.5917468335348559|0.4261860638168657|2.164224845986276|-1.5494912416482147|1|0|True|1|1
66572|2-hydroxy-N-(4-methoxyphenyl)-11H-benzo[a]carbazole-3-carboxamide|COc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3cc2O)cc1|29|382.4190000000001|5.440800000000004|74.35|3|3|0.0416666666666666|3|5|5|29|0|0.38886551889914|0.4733176966096427|2.114126459982764|-0.3040080830637689|0|0|False|1|1
66573|9-ethyl-3-nitrocarbazole|CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21|18|240.262|3.7226000000000026|48.06999999999999|3|0|0.1428571428571428|2|3|3|18|0|0.5059138488662901|0.4422087088117397|1.856394611512279|-1.3822636500052554|1|0|False|1|1
66574|2-benzhydryloxy-N,N-diethylethanamine;hydrochloride|CCN(CC)CCOC(c1ccccc1)c1ccccc1|21|283.415|4.134400000000004|12.47|2|0|0.3684210526315789|8|2|2|21|0|0.7218668150928694|0.2860395432006158|1.9030461425002656|-0.7457623397779949|1|0|False|1|1
66575|N-octyl-N-phenylaniline|CCCCCCCCN(c1ccccc1)c1ccccc1|21|281.44300000000004|6.185200000000006|3.24|1|0|0.4|9|2|2|21|0|0.4955875616171264|0.3104602579509147|1.793729476511576|-0.3369168598264714|0|0|False|1|1
66577|6,9-dichloro-2-methoxyacridine|COc1ccc2nc3cc(Cl)ccc3c(Cl)c2c1|18|278.13800000000003|4.703400000000002|22.12|2|0|0.0714285714285714|1|3|3|18|0|0.601584163031518|0.2901433880599426|1.907142122824496|-0.809833207122761|1|0|False|1|1
66578|5-amino-6-methoxynaphthalene-2-sulfonic acid|COc1ccc2cc(S(=O)(=O)O)ccc2c1N|17|253.279|1.6773|89.62|4|2|0.0909090909090909|2|2|2|17|0|0.6274172058255016|0.5978619857165438|2.075789658763634|-0.2517933830575588|1|0|False|1|1
66579|7-chloro-4-oxo-1H-quinoline-3-carboxylic acid|O=C(O)c1c[nH]c2cc(Cl)ccc2c1=O|15|223.615|1.8797|70.16|2|2|0.0|1|2|2|15|0|0.7755673412808031|0.3824758614121022|1.974340248259827|-0.4913470707755201|1|0|False|1|1
66580|2-chloro-N,N-diethyl-4-nitroaniline|CCN(CC)c1ccc([N+](=O)[O-])cc1Cl|15|228.679|3.094400000000002|46.38|3|0|0.4|4|1|1|15|0|0.5877371841183379|0.3162713317526983|2.1181665803423773|-1.9459456632298533|1|0|True|1|1
66583|7-amino-3-hydroxynaphthalene-1-sulfonic acid|Nc1ccc2cc(O)cc(S(=O)(=O)O)c2c1|16|239.252|1.3743|100.62|4|3|0.0|1|2|2|16|0|0.5151597788599056|0.4848466204343898|2.289024682861749|0.2403347718895624|1|0|False|1|1
66584|7-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]naphthalene-1,3-disulfonic acid|COc1cc(N=Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1N|30|451.4820000000002|3.64782|168.71|8|3|0.1111111111111111|5|3|3|30|0|0.2998004947339133|0.5174460328607373|2.8365065113706684|-0.6156309212938501|1|0|True|1|1
66585|3-hydroxy-5-sulfonaphthalene-2-carboxylic acid|O=C(O)c1cc2cccc(S(=O)(=O)O)c2cc1O|18|268.246|1.4903|111.9|4|3|0.0|2|2|2|18|0|0.7112371700223524|0.5256157786951811|2.098335618299608|-0.1172569623718944|1|0|False|1|1
66586|thianthrene-1,9-dicarboxylic acid|O=C(O)c1cccc2c1Sc1c(cccc1C(=O)O)S2|20|304.348|3.698800000000001|74.6|4|2|0.0|2|3|2|20|0|0.7516919060698553|0.6507774684104215|2.666137773413416|-0.2866411728916399|1|0|False|1|1
66588|N-naphthalen-1-yl-3-oxobutanamide|CC(=O)CC(=O)Nc1cccc2ccccc12|17|227.263|2.7574000000000014|46.17|2|1|0.1428571428571428|3|2|2|17|0|0.8193563196586611|0.4102380691805452|1.669330043379018|-0.9133864896557704|1|0|False|1|1
66590|5-bromo-2-benzofuran-1,3-dione|O=C1OC(=O)c2cc(Br)ccc21|12|227.013|1.7596999999999998|43.370000000000005|3|0|0.0|0|2|1|12|0|0.5005436250298703|0.2393216033953888|2.222256246722523|0.28824039486475|1|0|False|1|1
66594|4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid|O=S(=O)(O)c1cc(O)c2ccc(Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3)cc2c1|31|461.4730000000002|3.641200000000001|161.23|7|5|0.0|4|4|4|31|0|0.2856706727690649|0.3069303221063393|2.6116962697023176|-0.1944826002357516|1|0|False|1|1
66595|7-ethoxy-4-methylchromen-2-one|CCOc1ccc2c(C)cc(=O)oc2c1|15|204.225|2.500120000000001|39.44|3|0|0.25|2|2|2|15|0|0.7053680733948001|0.3651163149873843|1.8335979539687504|-0.5513147551905333|1|0|False|1|1
66603|2,3,5,6-tetrachlorobenzene-1,4-diol|Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl|12|247.892|3.7114|40.46|2|2|0.0|0|1|1|12|0|0.5421439593214744|0.2412527960082393|2.461017049710451|0.301619276417925|1|0|False|1|1
66608|2-amino-3,5-dimethylbenzenesulfonic acid|Cc1cc(C)c(N)c(S(=O)(=O)O)c1|13|201.247|1.13234|80.39|3|2|0.25|1|1|1|13|0|0.5269472229449494|0.3208656676160171|2.182385204554281|-0.6559771640288077|1|0|False|1|1
66609|2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol|CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|19|263.42499999999995|4.048800000000004|23.47|2|1|0.6470588235294118|2|1|1|19|0|0.8698790632460959|0.2386220452285608|2.2709537512168243|-0.3965219348451895|1|0|False|1|1
66610|4-methoxy-3-[(2-methoxy-4-nitro-5-sulfophenyl)carbamoylamino]-5-nitrobenzenesulfonic acid|COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1NC(=O)Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1OC|34|522.4260000000003|1.6575999999999995|254.61|11|4|0.1333333333333333|8|2|2|34|0|0.2186328397272981|0.3159329962207239|2.753264584212128|-0.996107502753044|0|0|False|1|1
66611|5-chloro-2-formylbenzenesulfonic acid|O=Cc1ccc(Cl)cc1S(=O)(=O)O|13|220.633|1.3992000000000002|71.44|3|1|0.0|2|1|1|13|0|0.6041581995853699|0.3480547396367934|2.1711727816830333|-0.6876708621372309|1|0|False|1|1
66613|2-anilino-5-nitrobenzenesulfonic acid|O=[N+]([O-])c1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1|20|294.288|2.5851|109.54|5|2|0.0|4|2|2|20|0|0.5092440462663829|0.7203309466257501|1.9215840471396888|-1.3661231650875|1|0|False|1|1
66614|4-formylbenzene-1,3-disulfonic acid|O=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O|16|266.25199999999995|-0.0074999999999999|125.81|5|2|0.0|3|1|1|16|0|0.5816763408411305|0.4292435345565532|2.375504948143829|-0.4409553740845|1|0|False|1|1
66616|2,5-dichlorobenzenesulfonic acid|O=S(=O)(O)c1cc(Cl)ccc1Cl|12|227.068|2.2401|54.370000000000005|2|1|0.0|1|1|1|12|0|0.7481523564746612|0.2588147352871318|1.855908807065406|-1.41313270413875|1|0|False|1|1
66619|4-amino-2,5-dichlorobenzenesulfonic acid|Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl|13|242.083|1.8223000000000005|80.39|3|2|0.0|1|1|1|13|0|0.5809780596218473|0.3388207258621223|2.2988229667920432|-0.9270051556688998|1|0|False|1|1
66620|2,4-diamino-5-methylbenzenesulfonic acid|Cc1cc(S(=O)(=O)O)c(N)cc1N|13|202.235|0.4061200000000002|106.41|4|3|0.1428571428571428|1|1|1|13|0|0.4512841489885901|0.3196598204839252|2.337382407351484|-0.6051916973564231|1|0|False|1|1
66621|2-amino-5-chloro-4-ethylbenzenesulfonic acid|CCc1cc(N)c(S(=O)(=O)O)cc1Cl|14|235.692|1.7313000000000005|80.39|3|2|0.25|2|1|1|14|0|0.6043896817329769|0.3609493549227447|2.299926739538291|-0.9208237401138498|1|0|False|1|1
66625|4-chloro-3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid|CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1|18|288.71200000000005|1.6993|87.03999999999999|4|1|0.2|2|2|1|18|0|0.8391420266934917|0.4355820465364944|2.5781279259919145|-1.1975683197943778|1|0|False|1|1
66626|4-methyl-3,5-dinitrobenzenesulfonic acid|Cc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-]|17|262.199|1.0581200000000002|140.65|6|1|0.1428571428571428|3|1|1|17|0|0.4871349506373685|0.3884485519934|2.320196814398696|-1.002653916353753|1|0|False|1|1
66627|4-chloro-3,5-dinitrobenzenesulfonic acid|O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1Cl|17|282.617|1.4031|140.65|6|1|0.0|3|1|1|17|0|0.5014347337203395|0.399840452506414|2.407743147135728|-0.982724514839706|1|0|False|1|1
66629|2,4-dinitro-1-propan-2-ylbenzene|CC(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|15|210.189|2.626400000000001|86.28|4|0|0.3333333333333333|3|1|1|15|0|0.5663046644378525|0.3681822438683247|2.0796088584488857|-1.1205665781752068|1|0|False|1|1
66630|4-[[4-(dimethylamino)-3-nitrophenyl]methyl]-N,N-dimethyl-2-nitroaniline|CN(C)c1ccc(Cc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]|25|344.3710000000001|3.2258000000000013|92.76|6|0|0.2941176470588235|6|2|2|25|0|0.5898727381994353|0.6298405636781452|2.4029600765899595|-0.7503281531791521|1|0|True|1|1
66632|1-(3-aminophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid|Nc1cccc(N2N=C(C(=O)O)CC2=O)c1|16|219.2|0.4460999999999999|95.99|4|2|0.1|2|2|1|16|0|0.705401421597505|0.3938688778528165|2.526722601222458|-0.9741551417624188|1|0|True|1|1
66633|1-(3-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid|O=C(O)C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1|18|249.182|0.7721|113.11|5|1|0.1|3|2|1|18|0|0.627410050885722|0.436992192183708|2.476171783919701|-1.5383734576015555|1|0|True|1|1
66634|3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide|CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)C1|17|253.283|0.4466|92.82999999999998|4|1|0.2|2|2|1|17|0|0.8286348445398336|0.405125814313605|2.44646925742584|-1.7692889007793122|1|0|False|1|1
66635|1,4-dibutoxy-2-chloro-5-nitrobenzene|CCCCOc1cc([N+](=O)[O-])c(OCCCC)cc1Cl|20|301.77|4.606000000000004|61.60000000000001|4|0|0.5714285714285714|9|1|1|20|0|0.3795549739881655|0.3771967794952547|2.0260671240627666|-1.199428490657175|1|0|False|1|1
66637|3,5-dihydroxynaphthalene-2-carboxylic acid|O=C(O)c1cc2cccc(O)c2cc1O|15|204.181|1.9492|77.76|3|3|0.0|1|2|2|15|0|0.6629609746085168|0.418295913489965|1.9720471900984755|0.3858834957807267|1|0|False|1|1
66638|4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid|CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1|17|254.267|1.0459|87.03999999999999|4|1|0.2|2|2|1|17|0|0.7988365997158935|0.414346284226785|2.376579290870655|-1.028359238090106|1|0|False|1|1
66641|2-(methylamino)-5-sulfobenzoic acid|CNc1ccc(S(=O)(=O)O)cc1C(=O)O|15|231.229|0.6732|103.7|4|3|0.125|3|1|1|15|0|0.6604761408320938|0.3864041621201443|1.9920976158453367|-0.7802105716066267|1|0|False|1|1
66653|4-chloro-5-hydroxynaphthalene-2,7-disulfonic acid|O=S(=O)(O)c1cc(O)c2c(Cl)cc(S(=O)(=O)O)cc2c1|20|338.74600000000004|1.6922|128.97|5|3|0.0|2|2|2|20|0|0.7102986072033644|0.5643435263874718|2.538776742137|-0.1787480193036749|1|0|False|1|1
66655|1-chloro-3,5-dimethoxy-2-nitrobenzene|COc1cc(Cl)c([N+](=O)[O-])c(OC)c1|14|217.608|2.2654000000000005|61.60000000000001|4|0|0.25|3|1|1|14|0|0.5756059327286206|0.3640311769674013|2.1514639536755062|-0.7730772703656784|1|0|False|1|1
66656|2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one|CC1=NN(c2cccc(Cl)c2)C(=O)C1|14|208.648|2.4526000000000003|32.67|2|0|0.2|1|2|1|14|0|0.6979376734235595|0.1879591724940892|2.28357526024835|-1.6438024489684149|1|0|False|1|1
66658|3-amino-5-hydroxynaphthalene-2,7-disulfonic acid|Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O|20|319.31600000000003|0.621|154.98999999999998|6|4|0.0|2|2|2|20|0|0.4634978744728226|0.3656451637289771|2.596174375273094|-0.1460380998325999|1|0|False|1|1
66659|1-[3-[2-[2-(diethylamino)ethoxy]phenyl]phenyl]propan-1-one|CCC(=O)c1cccc(-c2ccccc2OCCN(CC)CC)c1|24|325.4520000000001|4.666900000000004|29.54|3|0|0.3809523809523809|9|2|2|24|0|0.6276588687078621|0.3939096071117703|1.984010858288661|-0.964912922386592|1|0|False|1|1
66661|2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol|Cc1cc(Sc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1|25|358.54700000000014|6.460840000000006|40.46|3|2|0.4545454545454545|2|2|2|25|0|0.6468828904092667|0.523312401347541|2.639088316893389|-0.124655311732904|0|0|False|1|1
66662|2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol|Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(Cc2cc(C)cc(C(C)(C)C)c2O)c1|34|460.6580000000003|7.50526000000001|60.69|3|3|0.4193548387096774|4|3|3|34|0|0.3775275201550043|0.6848191798300679|2.5740763002898124|0.1892871332608823|0|0|False|1|1
66663|bis[4-(diethylamino)phenyl]methanone|CCN(CC)c1ccc(C(=O)c2ccc(N(CC)CC)cc2)cc1|24|324.468|4.610000000000004|23.550000000000004|3|0|0.3809523809523809|8|2|2|24|0|0.6625275850372244|0.4203057295026399|1.9285489230201591|-0.691065741218325|1|0|False|1|1
66664|2-bromo-1,3,5-triethylbenzene|CCc1cc(CC)c(Br)c(CC)c1|13|241.172|4.136300000000004|0.0|0|0|0.5|3|1|1|13|0|0.7456937736646572|0.2032363110152575|2.3304300796791555|-0.1498640710861|1|0|False|1|1
66665|1,2-bis(bromomethyl)benzene|BrCc1ccccc1CBr|10|263.96|3.4764000000000017|0.0|0|0|0.25|2|1|1|10|0|0.7171470176457416|0.1922391856008522|2.208930905137052|-0.27099115379075|1|0|False|1|1
66668|2-(2-methoxyanilino)-5-nitrobenzenesulfonic acid|COc1ccccc1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O|22|324.314|2.5937|118.77|6|2|0.0769230769230769|5|2|2|22|0|0.4925986604524807|0.6971512545220057|2.0152018187252185|-1.2070201018062043|1|0|False|1|1
66669|2-(4-methylanilino)-5-nitrobenzenesulfonic acid|Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1|21|308.315|2.8935200000000005|109.54|5|2|0.0769230769230769|4|2|2|21|0|0.5103195283277575|0.7332984075180672|1.969428235816784|-1.4338038465416572|1|0|False|1|1
66671|5-amino-2-anilinobenzenesulfonic acid|Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1|18|264.306|2.2591|92.42|4|3|0.0|3|2|2|18|0|0.5838251191274455|0.5948411901888656|1.8764677336842224|-0.8272775212910944|1|0|False|1|1
66672|5-amino-2-(4-methylanilino)benzenesulfonic acid|Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1|19|278.333|2.56752|92.42|4|3|0.0769230769230769|3|2|2|19|0|0.5924697546252362|0.6062376564833812|1.925101014530436|-0.9304427820455|1|0|False|1|1
66673|5-[(2-carboxyphenyl)sulfamoyl]-2-chlorobenzoic acid|O=C(O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1Cl|23|355.7550000000001|2.5372000000000003|120.77|4|3|0.0|5|2|2|23|0|0.7574146638623167|0.6673988760080262|1.8316025521301604|-1.641889132071774|1|0|False|1|1
66674|4-chloro-2-(4-methoxyanilino)benzoic acid|COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cc1|19|277.707|3.7904000000000018|58.56|3|2|0.0714285714285714|4|2|2|19|0|0.892545989948682|0.6026886673260837|1.6283226735680572|-0.9384269108683472|1|0|False|1|1
66675|1-chloro-2,5-diethoxy-4-nitrobenzene|CCOc1cc([N+](=O)[O-])c(OCC)cc1Cl|16|245.662|3.045600000000001|61.60000000000001|4|0|0.4|5|1|1|16|0|0.5908554539766447|0.4082723375475204|1.940745613094308|-1.646644531339032|1|0|False|1|1
66676|N,N-dimethyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine|Cc1ccc(C(C)C)c(OCCN(C)C)c1|16|221.344|3.0588200000000016|12.47|2|0|0.5714285714285714|5|1|1|16|0|0.7574166220261587|0.1938602217407697|1.872612876063896|-0.9587960481713064|1|0|False|1|1
66677|2,3-diphenylprop-2-enoic acid|O=C(O)C(=Cc1ccccc1)c1ccccc1|17|224.259|3.3118000000000016|37.3|1|1|0.0|3|2|2|17|0|0.6411255062495356|0.3242324781139078|1.6612216838813725|0.0215351816125352|1|0|False|1|1
66680|4-(dibenzylamino)benzenesulfonic acid|O=S(=O)(O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1|25|353.44300000000004|4.140100000000004|57.61000000000001|3|1|0.1|6|3|3|25|0|0.6767931495614201|0.7290722813083472|1.815789697715104|-0.7609003928914798|1|0|False|1|1
66681|N,N-dibenzylaniline|c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1|21|273.379|4.893400000000004|3.24|1|0|0.1|5|3|3|21|0|0.639232376752538|0.3926377574330253|1.391242600331978|-0.703690484521719|1|0|False|1|1
66682|2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine|C=CCN(CC=C)c1nc(N)nc(N)n1|15|206.253|0.2143999999999999|93.95|6|2|0.2222222222222222|5|1|1|15|0|0.6689103031903307|0.4387831287267454|2.944847565332997|-0.9267209670485064|1|0|False|1|1
66683|6-(1,3-benzodioxol-5-yl)pyran-2-one|O=c1cccc(-c2ccc3c(c2)OCO3)o1|16|216.19199999999995|2.0355|48.67|4|0|0.0833333333333333|1|3|2|16|0|0.7313887909149408|0.4193343103810162|2.1238885735480046|0.1250956665323312|1|0|False|1|1
66684|4-(4-diazonio-3-methoxyphenyl)-2-methoxybenzenediazonium;dichloride|COc1cc(-c2ccc([N+]#N)c(OC)c2)ccc1[N+]#N|20|268.27599999999995|4.339960000000002|74.75999999999999|4|0|0.1428571428571428|3|2|2|20|0|0.7757572311187969|0.5606145906103029|2.72496414703979|-0.03507379526678|1|0|False|1|1
66685|4-(4-diazonio-3-methoxyphenyl)-2-methoxybenzenediazonium|COc1cc(-c2ccc([N+]#N)c(OC)c2)ccc1[N+]#N|20|268.27599999999995|4.339960000000002|74.75999999999999|4|0|0.1428571428571428|3|2|2|20|0|0.7757572311187969|0.5606145906103029|2.72496414703979|-0.03507379526678|1|0|False|1|1
66686|N-[2-methyl-4-[3-methyl-4-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide|CC(=O)CC(=O)Nc1ccc(-c2ccc(NC(=O)CC(C)=O)c(C)c2)cc1C|28|380.4440000000002|3.805640000000002|92.34|4|2|0.2727272727272727|7|2|2|28|0|0.7146594502538596|0.8112530198169804|2.15855045964242|-0.6466241533644927|1|0|False|1|1
66687|3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid|CCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(C)c1|21|305.399|3.268220000000001|57.61|3|1|0.25|5|2|2|21|0|0.861400775694842|0.6248508467020002|2.0096704108830963|-1.6251743325876091|1|0|False|1|1
66688|2-[3-chloro-N-(2-hydroxyethyl)anilino]ethanol|OCCN(CCO)c1cccc(Cl)c1|14|215.68|1.1309999999999998|43.7|3|2|0.4|5|1|1|14|0|0.7742082587213824|0.3697877458691552|2.053523189242436|-1.4032781394709355|1|0|False|1|1
66689|2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfonic acid|Cc1ccc2nc(-c3ccc(N)c(S(=O)(=O)O)c3)sc2c1|21|320.39500000000004|3.10062|93.28|5|2|0.0714285714285714|2|3|3|21|0|0.5588013043178288|0.7410936576988482|2.214316564729252|-1.818634421944548|1|0|False|1|1
66690|N-[3-[bis(2-hydroxyethyl)amino]phenyl]acetamide|CC(=O)Nc1cccc(N(CCO)CCO)c1|17|238.28699999999992|0.4359999999999995|72.80000000000001|4|3|0.4166666666666667|6|1|1|17|0|0.6719866716061063|0.4357931856765515|2.071308807699804|-1.4025678853891057|1|0|False|1|1
66691|3-bromo-4-phenylphenol|Oc1ccc(-c2ccccc2)c(Br)c1|14|249.107|3.8217000000000017|20.23|1|1|0.0|1|2|2|14|0|0.8139498458223683|0.2492383910399215|1.684942124153677|0.1137136843696357|1|0|False|1|1
66692|3,5-diphenylpyridine|c1ccc(-c2cncc(-c3ccccc3)c2)cc1|18|231.29800000000003|4.415600000000003|12.89|1|0|0.0|2|3|3|18|0|0.6360270902193326|0.2202015427787477|1.446331395897591|-0.6004089031756166|1|0|False|1|1
66693|N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide|CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1|18|271.386|0.95272|75.43|4|2|0.5|6|1|1|18|0|0.7554809835512851|0.5052103153477707|2.327379849068837|-1.823134109112584|1|0|True|1|1
66694|4-[2-chloroethyl(ethyl)amino]-2-methylbenzaldehyde|CCN(CCCl)c1ccc(C=O)c(C)c1|15|225.719|2.8726200000000013|20.31|2|0|0.4166666666666667|5|1|1|15|0|0.5674811654949674|0.2159443414631856|2.3918355578283084|-0.9185029793753796|1|0|False|1|1
66696|3-(3-aminophenyl)-N-(2-methoxyphenyl)-3-oxopropanamide|COc1ccccc1NC(=O)CC(=O)c1cccc(N)c1|21|284.315|2.4889|81.42|4|2|0.125|5|2|2|21|0|0.5018745066907625|0.7361929582447523|1.8142785617620247|-1.063086025688914|1|0|False|1|1
66698|N-(2,5-dimethoxy-4-nitrophenyl)benzamide|COc1cc([N+](=O)[O-])c(OC)cc1NC(=O)c1ccccc1|22|302.286|2.864300000000001|90.70000000000002|5|1|0.1333333333333333|5|2|2|22|0|0.6770936931767637|0.7635731247720489|1.7442978842989891|-1.3967642964357043|1|0|False|1|1
66699|3-[4-[3-(5-chloro-2,4-dimethoxyanilino)-3-oxopropanoyl]phenyl]-N-(5-chloro-2,4-dimethoxyphenyl)-3-oxopropanamide|COc1cc(OC)c(NC(=O)CC(=O)c2ccc(C(=O)CC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)cc1Cl|40|589.4280000000002|5.450800000000005|129.26|8|2|0.2142857142857142|12|3|3|40|0|0.2108687716076134|0.4637913121528924|2.4310631581080884|-0.5812375119789376|0|0|False|1|1
66700|N-(2,5-diethoxyphenyl)benzamide|CCOc1ccc(OCC)c(NC(=O)c2ccccc2)c1|21|285.343|3.7363000000000026|47.56|3|1|0.2352941176470588|6|2|2|21|0|0.8792310141755468|0.5911002919380738|1.5366366973552488|-1.4161687126252147|1|0|False|1|1
66702|6,7-dihydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1|16|240.236|1.4977|94.83|4|3|0.0|1|2|2|16|0|0.5182974216668339|0.4916505058533998|2.1143119816095126|-0.1189084498335937|1|0|True|1|1
66703|3-aminonaphthalene-2,7-disulfonic acid|Nc1cc2ccc(S(=O)(=O)O)cc2cc1S(=O)(=O)O|19|303.317|0.9154000000000002|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268226|2.329985558909133|-0.5449955634657474|1|0|False|1|1
66704|N-[(benzylideneamino)-phenylmethyl]-1-phenylmethanimine|C(=NC(N=Cc1ccccc1)c1ccccc1)c1ccccc1|23|298.389|4.923400000000004|24.72|2|0|0.0476190476190476|5|3|3|23|0|0.597070601773365|0.3811392690606177|2.204719846256157|-0.2307432795545217|1|0|False|1|1
66705|1-(10H-phenothiazin-2-yl)propan-1-one|CCC(=O)c1ccc2c(c1)Nc1ccccc1S2|18|255.342|4.487500000000002|29.1|3|1|0.1333333333333333|2|3|2|18|0|0.6840856366807809|0.4302749959297048|2.195980514749312|-1.0288541403909888|1|0|False|1|1
66706|2-(6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaen-5-yl)ethanol|CC1=C(CCO)SC2=Nc3nc(C)ncc3CN21|18|262.338|1.94882|61.61000000000001|6|1|0.4166666666666667|2|3|1|18|0|0.8823174390178739|0.4067904378590977|3.687233525539426|-0.5604382415248277|1|0|False|1|1
66707|naphthalene-2,7-disulfonic acid|O=S(=O)(O)c1ccc2ccc(S(=O)(=O)O)cc2c1|18|288.302|1.3332000000000002|108.74|4|2|0.0|2|2|2|18|0|0.8069062865734278|0.5955437582434905|2.041817349068838|-0.3932681378551945|1|0|False|1|1
66709|4-[benzyl(ethyl)amino]benzenesulfonic acid|CCN(Cc1ccccc1)c1ccc(S(=O)(=O)O)cc1|20|291.372|2.9598000000000013|57.61|3|1|0.2|5|2|2|20|0|0.8604762640283578|0.6142656053883938|1.8137734876991305|-1.21201764217069|1|0|False|1|1
66710|4-[benzyl(ethyl)amino]benzenediazonium;chloride|CCN(Cc1ccccc1)c1ccc([N+]#N)cc1|18|238.314|4.197680000000004|31.39|2|0|0.2|4|2|2|18|0|0.7474762700580343|0.3350308898333718|2.1669861360510865|-1.0775690342264386|1|0|True|1|1
66711|4-[benzyl(ethyl)amino]benzenediazonium|CCN(Cc1ccccc1)c1ccc([N+]#N)cc1|18|238.314|4.197680000000004|31.39|2|0|0.2|4|2|2|18|0|0.7474762700580343|0.3350308898333718|2.1669861360510865|-1.0775690342264386|1|0|True|1|1
66712|4-[(N-ethylanilino)methyl]benzenesulfonic acid|CCN(Cc1ccc(S(=O)(=O)O)cc1)c1ccccc1|20|291.372|2.9598000000000013|57.61|3|1|0.2|5|2|2|20|0|0.8604762640283578|0.6142656053883938|1.822496564622206|-1.2356423210214398|1|0|False|1|1
66714|N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2O)cc1Cl|25|357.793|4.468300000000003|67.79|4|2|0.1052631578947368|4|3|3|25|0|0.7225887601797953|0.8548461897774647|1.9413998076052128|-0.91268829673764|1|0|False|1|1
66715|N-(2,5-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2O)c1|24|323.34800000000007|3.8149000000000015|67.79|4|2|0.1052631578947368|4|3|3|24|0|0.765834832702046|0.8262193468949246|1.7896902700533666|-0.74428663984125|1|0|False|1|1
66716|N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|CCOc1ccccc1NC(=O)c1cc2ccccc2cc1O|23|307.34900000000005|4.196400000000003|58.56|3|2|0.1052631578947368|4|3|3|23|0|0.7593148191632983|0.6850035762048605|1.7465194932535528|-1.061535410462261|1|0|False|1|1
66717|N-(2,4-dimethylphenyl)-3-hydroxynaphthalene-2-carboxamide|Cc1ccc(NC(=O)c2cc3ccccc3cc2O)c(C)c1|22|291.3500000000001|4.414540000000002|49.33|2|2|0.1052631578947368|2|3|3|22|0|0.7342172606398456|0.4643500052424153|1.7276072281544987|-1.168099015128832|1|0|False|1|1
66718|N-(4-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide|Cc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1O|22|311.76800000000003|4.759520000000003|49.33|2|2|0.0555555555555555|2|3|3|22|0|0.7165874260039471|0.4743970651394444|1.760654870834399|-1.3398789871737866|1|0|False|1|1
66719|3-hydroxy-N-phenylnaphthalene-2-carboxamide|O=C(Nc1ccccc1)c1cc2ccccc2cc1O|20|263.296|3.797700000000002|49.33|2|2|0.0|2|3|3|20|0|0.7384954747088187|0.4498529496817181|1.5620778643569544|-0.8013755743111748|1|0|False|1|1
66720|N-(4-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide|O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O|21|297.74100000000004|4.451100000000003|49.33|2|2|0.0|2|3|3|21|0|0.7338815664876212|0.4673330980550805|1.6371990050475524|-1.0762032311210714|1|0|False|1|1
66721|3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide|COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1|22|293.322|3.806300000000002|58.56|3|2|0.0555555555555555|3|3|3|22|0|0.7717686328744294|0.6395529819085978|1.6344618187252171|-0.7860832455880135|1|0|False|1|1
66722|3-hydroxy-N-(2-hydroxyethyl)naphthalene-2-carboxamide|O=C(NCCO)c1cc2ccccc2cc1O|17|231.251|1.2675|69.56|3|3|0.1538461538461538|3|2|2|17|0|0.7446220514484597|0.490458299390702|1.8099319664559417|-0.4668125474912646|1|0|False|1|1
66723|4-(4-nitrophenyl)benzoic acid|O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1|18|243.218|2.960000000000001|80.44|3|1|0.0|3|2|2|18|0|0.6633349227081075|0.5567816613336845|1.53105327214576|-0.7375561071267777|1|0|False|1|1
66728|2-naphthalen-2-ylsulfanylacetic acid|O=C(O)CSc1ccc2ccccc2c1|15|218.277|3.016500000000001|37.3|2|1|0.0833333333333333|3|2|2|15|0|0.804508069138665|0.3854611479220176|1.7301982350829874|-0.9574981594947668|1|0|False|1|1
66729|N-(2-methoxy-4-nitrophenyl)acetamide|COc1cc([N+](=O)[O-])ccc1NC(C)=O|15|210.189|1.5617999999999996|81.47|4|1|0.2222222222222222|3|1|1|15|0|0.605871107393287|0.4339582534978936|1.73029081111161|-1.8551661061081668|1|0|False|1|1
66733|N-naphthalen-2-yl-2-sulfanylacetamide|O=C(CS)Nc1ccc2ccccc2c1|15|217.293|2.708100000000001|29.1|2|2|0.0833333333333333|2|2|2|15|0|0.7440113187013676|0.3388753529429246|1.7570179130794088|-1.2202249434686931|1|0|False|1|1
66738|5-chloro-2-phenoxyaniline|Nc1cc(Cl)ccc1Oc1ccccc1|15|219.671|3.714500000000001|35.25|2|1|0.0|2|2|2|15|0|0.7818306682668323|0.3535014598801307|1.550645820056152|-0.8979487808524335|1|0|False|1|1
66739|2-(4-chloro-2,5-dimethylphenyl)sulfanylacetic acid|Cc1cc(SCC(=O)O)c(C)cc1Cl|14|230.716|3.133540000000001|37.3|2|1|0.3|3|1|1|14|0|0.8110879004808716|0.2765790477698496|2.115235679247233|-1.5066597690522712|1|0|False|1|1
66749|3-(diethylamino)-1-phenylpropan-1-one|CCN(CC)CCC(=O)c1ccccc1|15|205.301|2.6012000000000004|20.31|2|0|0.4615384615384615|6|1|1|15|0|0.6652742016014384|0.2128440240563326|1.6738594924302888|-1.0289186197096531|1|0|False|1|1
66753|(2-methylanilino)methanesulfonic acid|Cc1ccccc1NCS(=O)(=O)O|13|201.247|1.25222|66.4|3|2|0.25|3|1|1|13|0|0.7222177832936151|0.3701132011036857|1.9965518379209133|-0.9884390908846|1|0|False|1|1
66759|N,N'-bis(2-methylphenyl)ethane-1,2-diamine|Cc1ccccc1NCCNc1ccccc1C|18|240.35|3.827440000000002|24.06|2|2|0.25|5|2|2|18|0|0.7761482341184197|0.3904900282985822|1.618963354985997|-0.9643801288817166|1|0|False|1|1
66764|4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline|Cc1ccc2nc(-c3ccc4nc(-c5ccc(N)cc5)sc4c3)sc2c1|26|373.5060000000001|6.130620000000003|51.8|5|1|0.0476190476190476|2|5|5|26|0|0.3786479565612051|0.5388531586104406|2.205734145334107|-1.3604620486424464|0|0|False|1|1
66766|1,3-bis(1,3-benzothiazol-2-ylsulfanylmethyl)urea|O=C(NCSc1nc2ccccc2s1)NCSc1nc2ccccc2s1|26|418.5940000000001|5.004600000000003|66.91|7|2|0.1176470588235294|6|4|4|26|0|0.3404818538580854|0.7049505170225573|2.772448870083041|-1.2698250784628464|0|1|False|1|1
66778|N,N,4-trimethyl-3-nitrobenzenesulfonamide|Cc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]|16|244.272|1.15352|80.52|4|0|0.3333333333333333|3|1|1|16|0|0.5897598365710869|0.3741117345417665|1.914252415310808|-2.4239645371978624|1|0|False|1|1
66779|4-hydroxy-N-methyl-3-nitrobenzenesulfonamide|CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1|15|232.217|0.2084999999999998|109.54000000000002|5|2|0.1428571428571428|3|1|1|15|0|0.5713759823911659|0.4325879099928754|2.081710633596817|-1.7775327231987863|1|0|False|1|1
66780|4-chloro-3-nitro-N-propan-2-ylbenzenesulfonamide|CC(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1|17|278.717|1.9349|89.31|4|1|0.3333333333333333|4|1|1|17|0|0.6730379794184336|0.4912268605414859|1.99815364477762|-2.4294812602476648|1|0|False|1|1
66781|N-butyl-4-chloro-3-nitrobenzenesulfonamide|CCCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1|18|292.744|2.326600000000001|89.31|4|1|0.4|6|1|1|18|0|0.4948455403028731|0.5183633289448717|1.9545894644534536|-2.2899889277008776|1|0|False|1|1
66782|2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-6-methylphenol|Cc1cc(Cc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O|25|340.5070000000001|5.900440000000006|40.46|2|2|0.4782608695652174|2|2|2|25|0|0.7142205182500564|0.4214211095053279|2.431472695591614|0.0928918963362959|0|0|False|1|1
66783|4-hydroxy-2-methyl-5-propan-2-ylbenzenesulfonic acid|Cc1cc(O)c(C(C)C)cc1S(=O)(=O)O|15|230.285|2.07072|74.6|3|2|0.4|2|1|1|15|0|0.7625730615924691|0.3612321912762726|2.282779677508371|0.0394564407175399|1|0|False|1|1
66784|2-chloro-5-nitrobenzenesulfonamide|NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl|14|236.636|0.8956000000000006|103.3|4|1|0.0|2|1|1|14|0|0.6083339633863757|0.3943433449428272|1.9661575087690613|-2.4701829600458223|1|0|False|1|1
66785|2-methylsulfonyl-4-nitroaniline|CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N|14|216.218|0.5805000000000001|103.3|5|1|0.1428571428571428|2|1|1|14|0|0.4421076925037142|0.3974931961216599|2.17433058569214|-1.7629076143239646|1|0|False|1|1
66786|2-amino-5-nitrobenzenesulfonic acid|Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O|14|218.19|0.4237|123.53|5|2|0.0|2|1|1|14|0|0.3206644935493041|0.3836558836047372|2.134634431845983|-1.2915187958114072|1|0|False|1|1
66787|4-hydroxybenzene-1,3-disulfonic acid|O=S(=O)(O)c1ccc(O)c(S(=O)(=O)O)c1|15|254.241|-0.1143999999999998|128.97|5|3|0.0|2|1|1|15|0|0.6274045735123661|0.3514595971750691|2.2351379771035127|-0.4692896505299334|1|0|False|1|1
66788|5-acetamido-2-aminobenzenesulfonic acid|CC(=O)Nc1ccc(N)c(S(=O)(=O)O)c1|15|230.245|0.4738999999999998|109.49|4|3|0.125|2|1|1|15|0|0.5051527174718754|0.3513521070328194|1.9672064915849816|-1.2380832143703666|1|0|False|1|1
66792|4-chloro-3-methyl-5-nitrobenzenesulfonic acid|Cc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1Cl|15|251.647|1.80332|97.51|4|1|0.1428571428571428|2|1|1|15|0|0.4909650439800274|0.4126862205693014|2.305793442690556|-1.323447574411787|1|0|False|1|1
66794|2-chloro-5-sulfamoylbenzoic acid|NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1|14|235.648|0.6856000000000002|97.46|3|2|0.0|2|1|1|14|0|0.787873820791066|0.3458394688289333|1.7639498164613698|-1.820577719134093|1|0|False|1|1
66795|4-methyl-3-nitrobenzenesulfonic acid|Cc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]|14|217.202|1.14992|97.51|4|1|0.1428571428571428|2|1|1|14|0|0.4548766864626448|0.3931380210820682|1.9428690472306|-1.6041287860322715|1|0|False|1|1
66796|1-chloro-4-methylsulfonyl-2-nitrobenzene|CS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1|14|235.648|1.6517|77.28|4|0|0.1428571428571428|2|1|1|14|0|0.5768688173580118|0.346763311010241|1.878845970307521|-2.415599667499986|1|0|False|1|1
66798|3-(diethylamino)benzenesulfonic acid|CCN(CC)c1cccc(S(=O)(=O)O)c1|15|229.301|1.7795|57.61|3|1|0.4|4|1|1|15|0|0.799480404804917|0.3911435679617562|2.0268892726500702|-1.32493826579292|1|0|False|1|1
66799|4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine|Cc1cc(Cc2cc(C)c(N)cc2N)c(N)cc1N|19|256.353|2.22304|104.08|4|4|0.2|2|2|2|19|0|0.6182720318429187|0.4153567396273467|2.6294905724837943|-0.0613709791875263|0|0|True|1|1
66800|[4-(2,4-diamino-5-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride|Cc1cc(N=C2C=CC(=[N+](C)C)C=C2)c(N)cc1N|19|255.345|2.07102|67.41|3|2|0.2|1|2|1|19|0|0.458075112090997|0.3432657076596366|3.4217104819860555|-0.3529685295535578|1|0|True|1|1
66801|[4-(2,4-diamino-5-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]-dimethylazanium|Cc1cc(N=C2C=CC(=[N+](C)C)C=C2)c(N)cc1N|19|255.345|2.07102|67.41|3|2|0.2|1|2|1|19|0|0.458075112090997|0.3432657076596366|3.4217104819860555|-0.3529685295535578|1|0|True|1|1
66802|4-(2,4-dihydroxyphenyl)sulfanylbenzene-1,3-diol|Oc1ccc(Sc2ccc(O)cc2O)c(O)c1|17|250.27500000000003|2.660200000000001|80.92|5|4|0.0|2|2|2|17|0|0.6585253015414134|0.4445814723775557|2.4306282839682165|0.2381756707583469|1|0|False|1|1
66803|3-amino-4-(4-aminoanilino)benzenesulfonic acid|Nc1ccc(Nc2ccc(S(=O)(=O)O)cc2N)cc1|19|279.321|1.8413|118.44|5|4|0.0|3|2|2|19|0|0.5026176690040164|0.4587961228071895|2.0367649198558784|-0.9017811628154052|0|0|True|1|1
66804|3-amino-N,N-diethyl-4-methoxybenzenesulfonamide|CCN(CC)S(=O)(=O)c1ccc(OC)c(N)c1|17|258.343|1.3078999999999998|72.63|4|1|0.4545454545454545|5|1|1|17|0|0.8081270248338751|0.4907078304358725|1.946595812609788|-1.543606437533483|1|0|False|1|1
66805|4-tert-butyl-2-[(dimethylamino)methyl]phenol|CN(C)Cc1cc(C(C)(C)C)ccc1O|15|207.317|2.751300000000002|23.47|2|1|0.5384615384615384|2|1|1|15|0|0.8057353896997574|0.223370084872287|2.0480289767920823|-0.6230310276262867|1|0|True|1|1
66812|3,5-diamino-4-methylbenzenesulfonic acid|Cc1c(N)cc(S(=O)(=O)O)cc1N|13|202.235|0.4061200000000001|106.41|4|3|0.1428571428571428|1|1|1|13|0|0.4512841489885901|0.3196598204839252|2.391726463295539|-0.3147584979746538|1|0|False|1|1
66813|2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanyl-4-(2-methylbutan-2-yl)phenol|CCC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CC)ccc2O)c1|25|358.5470000000001|6.624200000000007|40.46|3|2|0.4545454545454545|6|2|2|25|0|0.6090308972928252|0.6148303362256974|2.6851446919745765|-0.2965259954195159|0|0|False|1|1
66815|3-chloro-4-methylbenzenesulfonic acid|Cc1ccc(S(=O)(=O)O)cc1Cl|12|206.65|1.89512|54.370000000000005|2|1|0.1428571428571428|1|1|1|12|0|0.7144160461116851|0.2522957837887569|1.774060171829673|-1.520773680056483|1|0|False|1|1
66816|4-amino-3-chlorobenzenesulfonic acid|Nc1ccc(S(=O)(=O)O)cc1Cl|12|207.638|1.1689|80.39|3|2|0.0|1|1|1|12|0|0.5351970720097762|0.3230040762590546|2.022335109794934|-1.1237219113116417|1|0|False|1|1
66817|3-amino-4-chlorobenzenesulfonic acid|Nc1cc(S(=O)(=O)O)ccc1Cl|12|207.638|1.1688999999999998|80.39|3|2|0.0|1|1|1|12|0|0.5351970720097762|0.3230040762590546|1.9832353579338928|-1.231634180400058|1|0|False|1|1
66818|4-chloro-3-hydrazinylbenzenesulfonic acid|NNc1cc(S(=O)(=O)O)ccc1Cl|13|222.653|0.8723000000000002|92.42|4|3|0.0|2|1|1|13|0|0.39238393342474|0.3633576496149335|2.1461601119997766|-1.6985166692762692|1|0|False|1|1
66819|3-(ethylamino)-4-methylbenzenesulfonic acid|CCNc1cc(S(=O)(=O)O)ccc1C|14|215.274|1.67352|66.4|3|2|0.3333333333333333|3|1|1|14|0|0.7526408922200972|0.3784405060045115|1.9331063653179184|-1.3429517408573428|1|0|False|1|1
66820|4-hydrazinyl-3-methylbenzenesulfonic acid|Cc1cc(S(=O)(=O)O)ccc1NN|13|202.235|0.5273200000000001|92.42|4|3|0.1428571428571428|2|1|1|13|0|0.369300668557981|0.3533065134948347|2.073789523764482|-1.4873974607544074|1|0|False|1|1
66821|3-amino-4-methoxybenzenesulfonic acid|COc1ccc(S(=O)(=O)O)cc1N|13|203.219|0.5241|89.62|4|2|0.1428571428571428|2|1|1|13|0|0.5400236414296541|0.3920804138436201|1.900403098425116|-0.4931483022702461|1|0|False|1|1
66822|2-amino-4-sulfobenzoic acid|Nc1cc(S(=O)(=O)O)ccc1C(=O)O|14|217.202|0.2136999999999999|117.69|4|3|0.0|2|1|1|14|0|0.4811941424967491|0.3380220555561698|2.016595970307524|-0.4445159842070356|1|0|False|1|1
66830|N-(4-amino-5-methoxy-2-methylphenyl)benzamide|COc1cc(NC(=O)c2ccccc2)c(C)cc1N|19|256.305|2.83812|64.35|3|2|0.1333333333333333|3|2|2|19|0|0.8298528902690306|0.564693120869717|1.636356055280686|-1.166864154641221|1|0|False|1|1
66832|2-bromo-6-chloro-4-nitroaniline|Nc1c(Cl)cc([N+](=O)[O-])cc1Br|12|251.467|2.5929|69.16|3|1|0.0|1|1|1|12|0|0.4736746011255275|0.3400198816143048|2.375988211531906|-1.6415960915204748|1|0|False|1|1
66836|3-bromo-4-methoxybenzoic acid|COc1ccc(C(=O)O)cc1Br|12|231.045|2.1559|46.53|2|1|0.125|2|1|1|12|0|0.8476204529344366|0.2683798811821788|1.5527425229463|-0.2253891373478666|1|0|False|1|1
66840|2-bromo-1-(4-nitrophenyl)ethanone|O=C(CBr)c1ccc([N+](=O)[O-])cc1|13|244.044|2.172400000000001|60.21|3|0|0.125|3|1|1|13|0|0.3540105697307812|0.3204066265044009|1.9105434862725623|-1.2072347636586154|1|0|False|1|1
66842|(8R,9S,13S,14S,17S)-2-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4cc(F)c(O)cc4CCC3C1CCC2O|21|290.378|3.748300000000002|40.46|2|2|0.6666666666666666|0|4|1|21|10|0.7637350464032308|0.2531481094757156|3.76029971939883|1.8073387775354808|1|0|False|1|1
66843|(8R,9S,13R,14R,17S)-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,14,17-triol|CC12CCC3c4ccc(O)cc4CCC3C1(O)CCC2O|21|288.387|2.7241000000000004|60.69|3|3|0.6666666666666666|0|4|1|21|10|0.6876862129825368|0.306730434746795|3.927258519920344|2.457268509744053|1|0|False|1|1
66855|N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1|22|320.374|1.85264|101.05|5|2|0.2142857142857142|4|2|2|22|0|0.8950411748937073|0.746138774289751|1.9710418187252188|-1.8348043325043089|1|0|False|1|1
66856|N-(4-anilinophenyl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2)cc1|24|338.4320000000001|4.5394200000000025|58.2|3|2|0.0526315789473684|5|3|3|24|0|0.7179104321116767|0.7239312595195145|1.6083879879365064|-1.3642059902184085|1|0|False|1|1
66858|3-[(N-ethylanilino)methyl]benzenesulfonic acid|CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1|20|291.372|2.9598000000000013|57.61|3|1|0.2|5|2|2|20|0|0.8604762640283578|0.6142656053883938|1.8982053558309973|-1.47342559108804|1|0|False|1|1
66859|3-amino-N-(3-aminophenyl)benzamide|Nc1cccc(NC(=O)c2cccc(N)c2)c1|17|227.267|2.1033|81.14|3|3|0.0|2|2|2|17|0|0.6870613992773629|0.4603809555796573|1.6636300433790172|-1.3159674070141003|1|0|False|1|1
66860|4-(4-amino-3-methylphenyl)iminocyclohexa-2,5-dien-1-one|Cc1cc(N=C2C=CC(=O)C=C2)ccc1N|16|212.252|2.34482|55.45|3|1|0.0769230769230769|1|2|1|16|0|0.5734722275807209|0.3145360016264371|2.7055207830406403|-0.5445694135012812|1|0|True|1|1
66861|3-nitro-N-(3-nitrophenyl)benzamide|O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1|21|287.23100000000005|2.755300000000001|115.38|5|1|0.0|4|2|2|21|0|0.6851789885009174|0.6974803814085317|1.7560995886019306|-1.6356551008658573|1|0|False|1|1
66862|5-[(4-aminophenyl)diazenyl]-2-hydroxybenzoic acid|Nc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1|19|257.249|3.088000000000001|108.27|5|3|0.0|3|2|2|19|0|0.5794054080065647|0.5987674990275783|2.327064908691428|-0.1631997385282894|1|0|True|1|1
66863|2-methoxy-4-[(4-nitrophenyl)diazenyl]aniline|COc1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1N|20|272.26400000000007|3.601000000000002|103.11|6|1|0.0769230769230769|4|2|2|20|0|0.3970963319505607|0.6629983924066849|2.333098212973855|-0.97419647145476|1|0|True|1|1
66866|4-anilinobenzenesulfonic acid|O=S(=O)(O)c1ccc(Nc2ccccc2)cc1|17|249.29100000000005|2.6769000000000007|66.4|3|2|0.0|3|2|2|17|0|0.8206281290745724|0.5618041735456167|1.5641973510713267|-0.8855164491495883|1|0|False|1|1
66867|1-(2,4,4-trimethylpentan-2-yl)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzene|CC(C)(C)CC(C)(C)c1ccc(Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1|29|394.64300000000014|8.906500000000003|9.23|1|0|0.5714285714285714|6|2|2|29|0|0.4749429723826699|0.2406357397229211|2.16042976667276|-0.4492630196593412|0|0|False|1|1
66869|4-N-(4-methoxyphenyl)benzene-1,4-diamine|COc1ccc(Nc2ccc(N)cc2)cc1|16|214.268|3.021000000000001|47.28|3|2|0.0769230769230769|3|2|2|16|0|0.7719180891996749|0.5067782660328851|1.4768344285255903|-0.5648461630724125|1|0|True|1|1
66871|4-(4-anilinoanilino)phenol|Oc1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1|21|276.33900000000006|4.879400000000003|44.29|3|3|0.0|4|3|3|21|0|0.5949960741720578|0.5617933971076703|1.4662105195095751|-0.2398512136701|1|0|False|1|1
66873|2-methyl-4-[(2-methylphenyl)diazenyl]benzenediazonium|Cc1ccccc1N=Nc1ccc([N+]#N)c(C)c1|18|237.28600000000003|5.203420000000003|52.87|3|0|0.1428571428571428|2|2|2|18|0|0.522502095697071|0.4110058415090472|2.685358412417255|-0.8821488568415501|0|0|True|1|1
66875|N-(4-hydroxyphenyl)nonanamide|CCCCCCCCC(=O)Nc1ccc(O)cc1|18|249.35400000000004|4.081300000000002|49.33|2|2|0.5333333333333333|8|1|1|18|0|0.5384324065200736|0.3242866132956257|1.5827783219195162|-0.3889312935047666|1|0|False|1|1
66879|3-[(4-aminophenyl)diazenyl]benzenesulfonic acid|Nc1ccc(N=Nc2cccc(S(=O)(=O)O)c2)cc1|19|277.305|2.9309000000000003|105.11|5|2|0.0|3|2|2|19|0|0.5107735424987451|0.6795459236504435|2.3498692628278555|-0.8541964179169842|1|0|True|1|1
66884|2-[3-(carboxymethoxy)phenoxy]acetic acid|O=C(O)COc1cccc(OCC(=O)O)c1|16|226.184|0.6134000000000002|93.06000000000002|4|2|0.2|6|1|1|16|0|0.7378411213292275|0.4709140054321444|1.6879760977259544|-0.526778317943|1|0|False|1|1
66887|(3-methylanilino)methanesulfonic acid|Cc1cccc(NCS(=O)(=O)O)c1|13|201.247|1.25222|66.4|3|2|0.25|3|1|1|13|0|0.7222177832936151|0.3701132011036857|2.05136678297586|-1.0546479273921383|1|0|False|1|1
66889|4-[(2,4-dimethylphenyl)diazenyl]-2-methylaniline|Cc1ccc(N=Nc2ccc(N)c(C)c2)c(C)c1|18|239.322|4.609460000000003|50.74|3|1|0.2|2|2|2|18|0|0.6034674670667063|0.4865126532127183|2.310104349068837|-1.2364809322253665|1|0|True|1|1
66890|4-amino-N-(6-chloropyrazin-2-yl)benzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1|18|284.728|1.513|97.97|5|2|0.0|3|2|2|18|0|0.8326880167775934|0.6810193059443531|2.246101887530376|-1.5709173711350055|1|0|False|1|1
66895|4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide|Nc1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)c(N)c1|20|291.33600000000007|1.9138|136.92|6|3|0.0|3|2|2|20|0|0.5870601329924541|0.5335332461637067|2.450748802384444|-1.285293362022935|0|0|True|1|1
66896|2-[methyl-[(4-methylphenyl)diazenyl]amino]acetic acid|Cc1ccc(N=NN(C)CC(=O)O)cc1|15|207.23300000000003|2.01012|65.26|3|1|0.3|4|1|1|15|0|0.6062922601103221|0.3920342730118157|2.489464450886468|-0.7997772506551865|1|0|True|1|1
66902|N-(4-hydroxyphenyl)dodecanamide|CCCCCCCCCCCC(=O)Nc1ccc(O)cc1|21|291.435|5.251600000000005|49.33|2|2|0.6111111111111112|11|1|1|21|0|0.4318063261989643|0.2612410928694885|1.6832328512013994|-0.3333696801469428|0|0|False|1|1
66909|4-amino-N-benzylbenzenesulfonamide|Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1|18|262.334|1.7473|72.19|3|2|0.0769230769230769|4|2|2|18|0|0.824437797573879|0.5972397281128721|1.588721308344855|-1.3483013205963166|1|0|False|1|1
66911|1,4-dibutoxybenzene|CCCCOc1ccc(OCCCC)cc1|16|222.32799999999995|4.044400000000003|18.46|2|0|0.5714285714285714|8|1|1|16|0|0.6178259529341515|0.2064691300962094|1.4573926225055231|-0.3576970704887438|1|0|False|1|1
66914|1-dodecyl-4-methylbenzene|CCCCCCCCCCCCc1ccc(C)cc1|19|260.465|6.458420000000007|0.0|0|0|0.6842105263157895|11|1|1|19|0|0.4005243160216832|0.1671032621640971|1.5568299225454965|-0.0593760762537526|0|0|False|1|1
66916|N,N'-diphenylpropane-1,3-diamine|c1ccc(NCCCNc2ccccc2)cc1|17|226.32300000000004|3.6007000000000016|24.06|2|2|0.2|6|2|2|17|0|0.735321783421987|0.3876901547909098|1.5033109257319597|-0.6585401981015353|1|0|False|1|1
66917|1-dodecylpyridin-1-ium;bromide|CCCCCCCCCCCC[n+]1ccccc1|18|248.434|4.895000000000005|3.88|0|0|0.7058823529411765|11|1|1|18|0|0.3874074842635036|0.1659170290485733|2.1371338585028|0.0851606958136167|1|0|False|1|1
67001|2-amino-N-ethyl-5-nitro-N-phenylbenzenesulfonamide|CCN(c1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N|22|321.358|2.3922|106.54|5|1|0.1428571428571428|5|2|2|22|0|0.516732329676804|0.752983396202811|2.125853357186756|-1.871725478898932|1|0|False|1|1
67002|N-(4-aminophenyl)sulfonyl-4-propan-2-yloxybenzamide|CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1|23|334.39700000000005|2.1747000000000005|98.49|5|2|0.1875|5|2|2|23|0|0.8166437021466861|0.7831864672407399|1.8870782345122947|-1.111476265387826|1|0|False|1|1
67004|4-hydroxynaphthalene-2-sulfonamide|NS(=O)(=O)c1cc(O)c2ccccc2c1|15|223.253|1.1928000000000003|80.39|3|2|0.0|1|2|2|15|0|0.7616488239909796|0.4639218741423475|1.9317717679596385|-0.5614592742082533|1|0|False|1|1
67005|1,1,3,3,5-pentamethyl-4,6-dinitro-2H-indene|Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C|20|278.308|3.7703200000000026|86.28|4|0|0.5714285714285714|2|2|1|20|0|0.6082378466337925|0.3692034606219787|3.0188252976538816|-0.10269247605914|1|0|False|1|1
67007|1,4-bis(2,4,6-triethylanilino)anthracene-9,10-dione|CCc1cc(CC)c(Nc2ccc(Nc3c(CC)cc(CC)cc3CC)c3c2C(=O)c2ccccc2C3=O)c(CC)c1|42|558.7660000000003|9.3236|58.2|4|2|0.3157894736842105|10|5|4|42|0|0.1792831477062816|0.5761167604261042|2.79403803039366|-0.1109677224006476|0|1|True|1|1
67008|1-amino-2-methyl-4-(4-methylanilino)anthracene-9,10-dione|Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)cc1|26|342.3980000000001|4.404640000000002|72.19|4|2|0.0909090909090909|2|4|3|26|0|0.5295189366218563|0.7439669181621358|2.155396612751332|-0.4876147217357882|1|0|True|1|1
67011|N-(5-amino-9,10-dioxoanthracen-1-yl)benzamide|Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccccc3)c1C2=O|26|342.3540000000001|3.2965000000000018|89.25999999999999|4|2|0.0|2|4|3|26|0|0.5470752644383556|0.7359670682861161|1.9931849988191708|-0.5232138736578921|1|0|True|1|1
67012|1-amino-2-chloroanthracene-9,10-dione|Nc1c(Cl)ccc2c1C(=O)c1ccccc1C2=O|18|257.676|2.6976000000000004|60.16|3|1|0.0|0|3|2|18|0|0.6300765784886599|0.4556880308764358|2.012265272145761|-0.0066512389058721|1|0|True|1|1
67013|5-amino-8-bromo-9,10-dioxoanthracene-1,6-disulfonic acid|Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O|26|462.2550000000002|1.3001000000000005|168.89999999999998|7|3|0.0|2|3|2|26|0|0.3753420205359521|0.4489514811570204|2.734569987201217|0.0008897247085499|1|0|True|1|1
67015|8-hydroxynaphthalene-1-sulfonic acid|O=S(=O)(O)c1cccc2cccc(O)c12|15|224.237|1.7921|74.60000000000001|3|2|0.0|1|2|2|15|0|0.7240300223513081|0.4700177730564496|2.0254055390665826|-0.0225081022086333|1|0|False|1|1
67016|2-(2-chloro-6-methylphenyl)-5-methyl-4H-pyrazol-3-one|CC1=NN(c2c(C)cccc2Cl)C(=O)C1|15|222.67499999999995|2.761020000000001|32.67|2|0|0.2727272727272727|1|2|1|15|0|0.7192980905844166|0.1912801097657566|2.5256197979784005|-1.1670372710389865|1|0|False|1|1
67019|8-hydroxynaphthalene-1,6-disulfonic acid|O=S(=O)(O)c1cc(O)c2c(S(=O)(=O)O)cccc2c1|19|304.301|1.0388000000000002|128.97|5|3|0.0|2|2|2|19|0|0.7066598306440867|0.5379815369584555|2.369427712755286|-0.2221087733560262|1|0|False|1|1
67022|4-benzamido-5-hydroxynaphthalene-2,7-disulfonic acid|O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)c1ccccc1|28|423.42400000000015|2.2911|158.06999999999996|6|4|0.0|4|3|3|28|0|0.4653498611369586|0.5097485553112229|2.333753496079668|-0.4657199243203749|1|0|False|1|1
67023|4-hydroxynaphthalene-1,5-disulfonic acid|O=S(=O)(O)c1ccc(O)c2c(S(=O)(=O)O)cccc12|19|304.301|1.0388000000000002|128.97|5|3|0.0|2|2|2|19|0|0.7066598306440867|0.5379815369584555|2.35040586660144|-0.1674686487229894|1|0|False|1|1
67024|3-hydroxy-2-methylquinoline-4-carboxylic acid|Cc1nc2ccccc2c(C(=O)O)c1O|15|203.19699999999995|1.94702|70.42|3|2|0.0909090909090909|1|2|2|15|0|0.7426201609398262|0.460036765537992|1.9396100418808384|-0.2642832793169933|1|0|False|1|1
67025|5-hydroxynaphthalene-1-sulfonic acid|O=S(=O)(O)c1cccc2c(O)cccc12|15|224.237|1.7921|74.60000000000001|3|2|0.0|1|2|2|15|0|0.7240300223513081|0.4700177730564496|1.8744824621435043|-0.19636172450152|1|0|False|1|1
67027|benzo[g][1,2,3]benzoxadiazole-5-sulfonic acid|O=S(=O)(O)c1cc2nnoc2c2ccccc12|17|250.235|1.6227|93.29|5|1|0.0|1|3|3|17|0|0.6594497073009543|0.6203378411367559|2.7657665818405555|-0.5388341340878706|1|0|False|1|1
67028|2-(2-chlorophenyl)benzene-1,4-diol|Oc1ccc(O)c(-c2ccccc2Cl)c1|15|220.655|3.418200000000001|40.46|2|2|0.0|1|2|2|15|0|0.7233590569501083|0.34540159208929|1.7861155363863332|0.22412113454746|1|0|False|1|1
67029|2-amino-3-hydroxyanthracene-9,10-dione|Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O|18|239.23|1.7498|80.39|4|2|0.0|0|3|2|18|0|0.4623230565269531|0.5310565428764372|2.106396964453454|0.5326024297365722|1|0|True|1|1
67030|9,10-dioxoanthracene-2-carboxylic acid|O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O|19|252.225|2.1602|71.44|3|1|0.0|1|3|2|19|0|0.7199580997445955|0.4798699704268417|1.7595162875012953|0.1603981977484789|1|0|True|1|1
67032|3-nitronaphthalene-1,5-disulfonic acid|O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1|21|333.2990000000001|1.2414|151.88|6|2|0.0|3|2|2|21|0|0.4831750367407866|0.5823301101622276|2.32699383022238|-0.9411635737994192|1|0|False|1|1
67033|8-hydroxy-7-[(4-sulfonaphthalen-1-yl)diazenyl]quinoline-5-sulfonic acid|O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12|31|459.4610000000002|4.0024000000000015|166.57999999999996|8|3|0.0|4|4|4|31|0|0.303924595346605|0.4522364072386654|2.815320877126547|-0.5820243717044904|1|1|True|1|1
67034|3-[(2-acetamido-4-aminophenyl)diazenyl]naphthalene-1,5-disulfonic acid|CC(=O)Nc1cc(N)ccc1N=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1|31|464.4810000000002|3.289200000000001|188.58|8|4|0.0555555555555555|5|3|3|31|0|0.2511377383903664|0.3747948459208183|2.814146560745256|-0.7547923581625579|0|0|True|1|1
67035|N-(2-hydroxynaphthalen-1-yl)acetamide|CC(=O)Nc1c(O)ccc2ccccc12|15|201.225|2.503800000000001|49.33|2|2|0.0833333333333333|1|2|2|15|0|0.6962649951454897|0.3539865971827021|1.8242946572654544|-0.16371309687134|1|0|False|1|1
67037|2-(3-amino-4-chlorobenzoyl)benzoic acid|Nc1cc(C(=O)c2ccccc2C(=O)O)ccc1Cl|19|275.69100000000003|2.851400000000001|80.39|3|2|0.0|3|2|2|19|0|0.6666044213200902|0.5834213085693353|1.799298055950553|-0.767430804775305|1|0|False|1|1
67038|3-methyl-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid|CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1|18|268.294|1.35432|87.03999999999999|4|1|0.2727272727272727|2|2|1|18|0|0.8201520628494543|0.4234463786552961|2.5321933106073|-1.0841363618087112|1|0|False|1|1
67041|7-hydroxynaphthalene-1,3-disulfonic acid|O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1|19|304.301|1.0388000000000002|128.97|5|3|0.0|2|2|2|19|0|0.7066598306440867|0.5379815369584555|2.3005154050629777|-0.1175357056632262|1|0|False|1|1
67042|2-hydroxydibenzofuran-3-carboxylic acid|O=C(O)c1cc2oc3ccccc3c2cc1O|17|228.203|2.989800000000001|70.67|3|2|0.0|1|3|3|17|0|0.671208535990863|0.525276862568851|2.0018223510713256|0.3849543675461999|1|0|False|1|1
67045|5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid|O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1|19|284.2490000000001|0.1105999999999997|124.34|5|2|0.1|3|2|1|19|0|0.7589178498660835|0.4405918502641547|2.455175640357096|-0.9602644619030528|1|0|True|1|1
67046|7-[(3-aminobenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid|Nc1cccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1|25|358.3750000000001|2.6266000000000007|129.72|5|4|0.0|3|3|3|25|0|0.4205536860603642|0.5368534939704669|2.174032507079652|-0.8411070882056402|1|0|False|1|1
67047|4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid|COc1ccc(Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1|24|345.37600000000003|3.5443000000000016|95.86|5|3|0.0588235294117647|4|3|3|24|0|0.6259947030454137|0.7818897718396077|2.096202723622625|-0.3524537743005458|1|0|False|1|1
67052|4-chloro-1-nitro-2-(trifluoromethyl)benzene|O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F|14|225.553|3.2670000000000003|43.14|2|0|0.1428571428571428|1|1|1|14|0|0.5437747881122968|0.2067243821039115|2.021411354922908|-1.8611033700443145|1|0|False|1|1
67053|5-amino-2-(4-amino-2-sulfophenyl)sulfanylbenzenesulfonic acid|Nc1ccc(Sc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1|23|376.43700000000007|1.4956000000000005|160.78|7|4|0.0|4|2|2|23|0|0.4573997067305355|0.3906589597708101|2.671411651914566|-0.4192486217075086|0|0|False|1|1
67055|2,5-dichloro-4-hydrazinylbenzenesulfonic acid|NNc1cc(Cl)c(S(=O)(=O)O)cc1Cl|14|257.098|1.5257|92.42|4|3|0.0|2|1|1|14|0|0.4241179933183169|0.381927628797321|2.4453075087690603|-1.368967766995464|1|0|False|1|1
67056|2,4-dinitro-6-propan-2-ylphenol|CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O|16|226.188|2.332000000000001|106.51|5|1|0.3333333333333333|3|1|1|16|0|0.628190395762306|0.4455269839745093|2.3151796198136214|-0.6918501104740564|1|0|False|1|1
67059|5-methyl-2-(3-nitrophenyl)-4H-pyrazol-3-one|CC1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1|16|219.2|1.7074|75.81|4|0|0.2|2|2|1|16|0|0.5607749965707802|0.3413720217424135|2.402777496327353|-1.7396752676701128|1|0|False|1|1
67060|3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid|CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1|17|254.267|1.0459|87.03999999999999|4|1|0.2|2|2|1|17|0|0.7988365997158935|0.414346284226785|2.485563571807111|-1.2507887329922824|1|0|False|1|1
67061|5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid|O=C(O)C1=NN(c2ccccc2)C(=O)C1|15|204.185|0.8639000000000001|69.97|3|1|0.1|2|2|1|15|0|0.7763185894850653|0.3381227416805232|2.21501004188084|-0.9378970654134664|1|0|True|1|1
67062|6-anilino-4-hydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1|22|315.35|3.535700000000001|86.63000000000001|4|3|0.0|3|3|3|22|0|0.6436013873196544|0.7036247893485054|2.042113679767402|-0.5881716851506954|1|0|False|1|1
67063|2-(ethylamino)-5-sulfobenzoic acid|CCNc1ccc(S(=O)(=O)O)cc1C(=O)O|16|245.256|1.0633|103.7|4|3|0.2222222222222222|4|1|1|16|0|0.6851764225840382|0.4170964863553615|1.9952418819417368|-0.9442123189187874|1|0|False|1|1
67064|1,4-diethoxy-2-nitrobenzene|CCOc1ccc(OCC)c([N+](=O)[O-])c1|15|211.217|2.3922|61.6|4|0|0.4|5|1|1|15|0|0.5537907920730956|0.3915538066974451|1.7275545071716465|-1.552783718863967|1|0|False|1|1
67065|7-anilino-4-hydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1|22|315.35|3.535700000000001|86.63000000000001|4|3|0.0|3|3|3|22|0|0.6436013873196544|0.7036247893485054|2.056129560660702|-0.4475652184409682|1|0|False|1|1
67066|2-[2-(prop-2-enylcarbamoyl)phenoxy]acetic acid|C=CCNC(=O)c1ccccc1OCC(=O)O|17|235.23899999999995|1.0658|75.63|3|2|0.1666666666666666|6|1|1|17|0|0.7229262877721054|0.4194749858946779|1.8699562708749264|-1.2573973505969238|1|0|False|1|1
67070|5-amino-2-(4-aminoanilino)benzenesulfonic acid|Nc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1|19|279.321|1.8413|118.43999999999998|5|4|0.0|3|2|2|19|0|0.5026176690040164|0.4587961228071895|2.0686856299150502|-0.7183705487764578|0|0|True|1|1
67071|5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid|Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1|26|400.3900000000001|1.8408000000000004|177.89999999999998|7|3|0.0|5|2|2|26|0|0.2218748141112676|0.498327993268204|2.581852900834898|-0.6030398546978729|1|0|False|1|1
67072|5-amino-2-[2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid|CC1=NN(c2ccc(C=Cc3ccc(N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(=O)C1|30|451.4820000000002|2.0452000000000004|167.42999999999998|7|3|0.1111111111111111|5|3|2|30|0|0.3524707972354182|0.5319922063320739|2.948986853251011|-0.50540857444735|1|0|False|1|1
67073|N-(3-acetamido-4-nitrophenyl)acetamide|CC(=O)Nc1ccc([N+](=O)[O-])c(NC(C)=O)c1|17|237.215|1.5115999999999996|101.34|4|2|0.2|3|1|1|17|0|0.6140264883101619|0.4393429574604434|1.863109658763633|-1.7986057262911648|1|0|False|1|1
67074|7-[(4-aminobenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid|Nc1ccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1|25|358.3750000000001|2.6266000000000007|129.72|5|4|0.0|3|3|3|25|0|0.4205536860603642|0.5368534939704669|2.1286050823304894|-0.67882627208256|1|0|False|1|1
67075|N-(4-methoxy-2-nitrophenyl)acetamide|COc1ccc(NC(C)=O)c([N+](=O)[O-])c1|15|210.189|1.5618|81.47|4|1|0.2222222222222222|3|1|1|15|0|0.605871107393287|0.4339582534978936|1.7326342726500703|-1.7070733427937204|1|0|False|1|1
67076|N-benzyl-N-ethyl-3-methylaniline|CCN(Cc1ccccc1)c1cccc(C)c1|17|225.335|4.021520000000003|3.24|1|0|0.25|4|2|2|17|0|0.7592638459752187|0.3307283015819081|1.5998323589206187|-1.5385592348264057|1|0|False|1|1
67077|3-[N-(2-hydroxyethyl)-3-methylanilino]propanenitrile|Cc1cccc(N(CCO)CCC#N)c1|15|204.273|1.7074|47.26|3|1|0.4166666666666667|5|1|1|15|0|0.7938348162302782|0.3726095408817793|2.1861638880346863|-1.60757459439086|1|0|False|1|1
67078|3-(N-ethyl-4-formyl-3-methylanilino)propanenitrile|CCN(CCC#N)c1ccc(C=O)c(C)c1|16|216.284|2.5475000000000003|44.1|3|0|0.3846153846153846|5|1|1|16|0|0.7103348714634488|0.3144748777616718|2.4404201536700096|-1.3107046724586129|1|0|False|1|1
67086|17-butyl-3-cyclopentyloxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol|CCCCC1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CCC21C|29|396.6150000000002|6.785400000000007|29.46|2|1|0.7777777777777778|5|5|1|29|10|0.5938216695457019|0.3306398162868158|3.840936433041436|1.3770970250186858|0|0|False|1|1
67093|(8S,9R,13S,14S,17S)-11-(aziridin-1-ylmethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CC(CN3CC3)C3c4ccc(O)cc4CCC3C1CCC2O|24|327.4680000000001|3.1509000000000023|43.47|3|2|0.7142857142857143|2|5|1|24|12|0.8202464409690529|0.3669660178636451|3.992718551702066|1.4762105730430457|1|0|False|1|1
67101|(8R,9S,13S,14S,16S,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)cc4CCC3C1CC(F)C2O|21|290.378|3.557200000000002|40.46|2|2|0.6666666666666666|0|4|1|21|12|0.7667792129251269|0.2529598831976459|3.958418481573161|1.907322651259005|1|0|False|1|1
67102|(8R,9S,13S,14S,17S)-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol|Cc1cc2c(c(O)c1O)CCC1C2CCC2(C)C(O)CCC12|22|302.41400000000004|3.6232200000000017|60.69|3|3|0.6842105263157895|0|4|1|22|10|0.6414342961507031|0.3132228188784171|3.914730763140403|2.10958209363446|1|0|True|1|1
67107|1,2-diphenylguanidine;phthalic acid|NC(=Nc1ccccc1)Nc1ccccc1|16|211.268|2.744900000000001|50.41|1|2|0.0|2|2|2|16|0|0.59243541312872|0.3228167145105602|1.7442682789489865|-0.9736723661311624|1|0|False|1|1
67108|N-(4-amino-2,5-diethoxyphenyl)benzamide|CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N|22|300.35800000000006|3.318500000000001|73.58|4|2|0.2352941176470588|6|2|2|22|0|0.8026087081531947|0.7610097164469534|1.7952300569386177|-1.1667229201549594|1|0|False|1|1
67109|4-methoxy-3-[(2-methoxy-5-sulfophenyl)carbamoylamino]benzenesulfonic acid|COc1ccc(S(=O)(=O)O)cc1NC(=O)Nc1cc(S(=O)(=O)O)ccc1OC|28|432.4320000000002|1.8412|168.32999999999998|7|4|0.1333333333333333|6|2|2|28|0|0.4975841956968793|0.4112839078944955|2.1456493908165086|-0.8172613730904464|0|0|False|1|1
67110|2-[[(5-chloro-2-methoxyphenyl)diazenyl]-methylamino]acetic acid|COc1ccc(Cl)cc1N=NN(C)CC(=O)O|17|257.677|2.3637|74.49000000000001|4|1|0.3|5|1|1|17|0|0.6490414863344218|0.4993690610832847|2.6107177524091174|-0.8031432573403235|1|0|True|1|1
67111|2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one|O=C1C(=Cc2ccc(O)c(O)c2)Oc2cc(O)ccc21|20|270.24|2.419600000000001|86.99000000000001|5|3|0.0|1|3|2|20|0|0.546894739296535|0.5401437975571624|2.352022938248581|0.6725640313109499|1|0|True|1|1
67112|2-(4-ethoxy-3-methoxyphenyl)acetic acid|CCOc1ccc(CC(=O)O)cc1OC|15|210.229|1.721|55.760000000000005|3|1|0.3636363636363636|5|1|1|15|0|0.803519013281475|0.3900283742906121|1.5672700794042915|-0.3137337431059001|1|0|False|1|1
67118|N-(4-aminophenyl)sulfonyl-3,4-dimethylbenzamide|Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C|21|304.37100000000004|2.00434|89.26|4|2|0.1333333333333333|3|2|2|21|0|0.8487964640733893|0.6864553706375106|1.819824187233788|-1.2540692645975955|1|0|False|1|1
67120|1,2-bis(4-methoxyphenyl)ethanone|COc1ccc(CC(=O)c2ccc(OC)cc2)cc1|19|256.301|3.1292000000000018|35.53|3|0|0.1875|5|2|2|19|0|0.7709208747260936|0.4405004846245733|1.448846379421953|-0.2834910446951473|1|0|False|1|1
67124|4-[(4-amino-3-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid|Cc1cc(N=Nc2ccc(S(=O)(=O)O)cc2C)ccc1N|21|305.35900000000004|3.547740000000001|105.11|5|2|0.1428571428571428|3|2|2|21|0|0.5135677654442669|0.7029921055088725|2.5109877499868247|-1.180658604750405|1|0|True|1|1
67125|2-[3-[(2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol|Oc1ccccc1C=NCCCN=Cc1ccccc1O|21|282.343|3.0259000000000023|65.18|4|2|0.1764705882352941|6|2|2|21|0|0.6315208034725406|0.7373833176608907|2.6354350454006443|-0.1622837445968952|1|0|False|1|1
67127|5-amino-4-hydroxybenzene-1,3-disulfonic acid|Nc1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1O|16|269.256|-0.5322|154.98999999999998|6|4|0.0|2|1|1|16|0|0.3169003144557379|0.2390974926482369|2.548001936886793|-0.3759340485411688|1|0|False|1|1
67128|4-nitro-2-(trifluoromethyl)aniline|Nc1ccc([N+](=O)[O-])cc1C(F)(F)F|14|206.123|2.1958|69.16|3|1|0.1428571428571428|1|1|1|14|0|0.4346278950901387|0.3232280233546049|2.1254190472306007|-1.5944178658864074|1|0|False|1|1
67129|4-methylbenzene-1,3-disulfonic acid|Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O|15|252.269|0.4884200000000001|108.74|4|2|0.1428571428571428|2|1|1|15|0|0.7412099847940826|0.3979970592279954|2.07443878682011|-0.9439567947271864|1|0|False|1|1
67132|4-chloro-3-nitrobenzenesulfonic acid|O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Cl|14|237.62|1.4949|97.51|4|1|0.0|2|1|1|14|0|0.4774306317897792|0.4042481956735944|1.9745152010767533|-1.835889543536572|1|0|False|1|1
67133|N-(4-amino-2-chloro-5-methylphenyl)benzamide|Cc1cc(NC(=O)c2ccccc2)c(Cl)cc1N|18|260.72400000000005|3.482920000000001|55.120000000000005|2|2|0.0714285714285714|2|2|2|18|0|0.8124638657816473|0.4181667617134488|1.6590637336842242|-1.594619868459639|1|0|False|1|1
67134|4-(2,4-diamino-5-methylphenyl)iminocyclohexa-2,5-dien-1-one|Cc1cc(N=C2C=CC(=O)C=C2)c(N)cc1N|17|227.267|1.92702|81.47|4|2|0.0769230769230769|1|2|1|17|0|0.5677545994596247|0.3882494177598611|2.997613554017315|-0.2037968275902059|1|0|True|1|1
67135|5-chloro-2-(4-chlorophenoxy)aniline|Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1|16|254.116|4.3679000000000014|35.25|2|1|0.0|2|2|2|16|0|0.8074181641013488|0.3670025332107567|1.6271238599637154|-0.804195925672906|1|0|False|1|1
67136|4-amino-6-chlorobenzene-1,3-disulfonamide|Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O|16|285.73400000000004|-0.7829999999999995|146.34|5|3|0.0|2|1|1|16|0|0.609726285284996|0.3416540516474893|2.444747706117562|-1.1763905779792312|0|0|False|1|1
67137|3,5-disulfobenzoic acid|O=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1|17|282.251|-0.1217999999999999|146.04|5|3|0.0|3|1|1|17|0|0.6499291461227876|0.3733110514088532|2.1573113045596983|-0.3598100961491176|1|0|False|1|1
67138|3-nitrobenzenesulfonamide|NS(=O)(=O)c1cccc([N+](=O)[O-])c1|13|202.191|0.2422|103.3|4|1|0.0|2|1|1|13|0|0.547539648987509|0.3751459736383655|1.8214963110947977|-2.3307013526340388|1|0|False|1|1
67140|4-(dimethylamino)benzenesulfonic acid|CN(C)c1ccc(S(=O)(=O)O)cc1|13|201.247|0.9993|57.61|3|1|0.25|2|1|1|13|0|0.7250966764566747|0.3287270860130225|1.7851623744432157|-1.0548081195712922|1|0|False|1|1
67142|4-[2-(1,4-diethoxy-1,4-dioxobutan-2-ylidene)hydrazinyl]benzenesulfonic acid|CCOC(=O)CC(=NNc1ccc(S(=O)(=O)O)cc1)C(=O)OCC|24|358.3720000000001|1.2174999999999998|131.36|8|2|0.3571428571428571|8|1|1|24|0|0.3067740187400958|0.3658309344603129|2.4706141057651667|-0.5032842105448166|1|0|False|1|1
67145|5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid|O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O|21|288.255|2.0850000000000004|115.06|4|4|0.0666666666666666|4|2|2|21|0|0.6843815035911811|0.4768266212615785|2.0124484787317645|0.1324546874402476|1|0|False|1|1
67174|4,4-bis(4-hydroxyphenyl)pentanoic acid|CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1|21|286.327|3.268600000000002|77.76|3|3|0.2352941176470588|5|2|2|21|0|0.7879815615069289|0.5798392327832396|2.196407280909624|0.2287811143172476|1|0|False|1|1
67181|N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1|21|306.34700000000004|1.5442199999999997|101.05|5|2|0.1538461538461538|4|2|2|21|0|0.8920186424983773|0.7312673223372836|1.961187387010419|-1.970924188814228|1|0|False|1|1
67182|N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]acetamide|COc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)nn1|22|322.346|1.2443999999999995|110.28|6|2|0.1538461538461538|5|2|2|22|0|0.8567896090494422|0.6945505491266709|2.0568759423065544|-2.0436026356424|1|0|False|1|1
67183|N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1|19|297.361|1.9023|88.16|5|2|0.0909090909090909|4|2|2|19|0|0.9018563455218384|0.7443242258827129|1.9301453150774923|-2.322665234224621|1|0|False|1|1
67185|2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)phenol|CC(C)(C)c1cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O|30|410.64200000000017|7.954800000000008|40.46|2|2|0.5714285714285714|1|2|2|30|0|0.5004398138497065|0.4038002796931685|2.188078605893592|0.1213212767301799|0|0|False|1|1
67191|7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone|O=C1OC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O|30|392.3220000000002|4.358400000000002|86.74000000000001|6|0|0.0|0|7|5|30|0|0.1684539092686631|0.4036259983322903|2.48373038020538|0.4040355015953732|1|0|False|1|1
67192|4,11-diaminonaphtho[2,3-f]isoindole-1,3,5,10-tetrone|Nc1c2c(=O)[nH]c(=O)c2c(N)c2c(=O)c3ccccc3c(=O)c12|23|307.26500000000004|-0.0449000000000001|136.11|6|3|0.0|0|4|4|23|0|0.2366772987918275|0.4201430229021319|2.799280432314493|-0.0048278312498478|1|0|True|1|1
67193|1-amino-2-bromo-4-(4-methylanilino)anthracene-9,10-dione|Cc1ccc(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)cc1|26|407.26700000000017|4.858720000000003|72.19|4|2|0.0476190476190476|2|4|3|26|0|0.4658726193078563|0.7839453638147227|2.22198523235091|-0.4755269165890576|1|1|True|1|1
67194|1,4-diamino-2,3-dihydroxyanthracene-9,10-dione|Nc1c(O)c(O)c(N)c2c1C(=O)c1ccccc1C2=O|20|270.244|1.0376|126.64|6|4|0.0|0|3|2|20|0|0.3568197239593934|0.3386355375726963|2.596608103083746|0.260598650754515|0|0|True|1|1
67195|1-(methylamino)-4-(4-methylanilino)anthracene-9,10-dione|CNc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1ccccc1C2=O|26|342.3980000000001|4.555720000000004|58.2|4|2|0.0909090909090909|3|4|3|26|0|0.5731149078954686|0.7812851033278799|2.093773564307736|-0.3674369014117923|1|0|True|1|1
67203|1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonic acid|Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1|32|472.5000000000003|2.4001200000000003|160.7|7|3|0.0476190476190476|4|4|3|32|0|0.3013137098930165|0.5890661381003429|2.429301795446335|-0.5917597719383283|1|0|True|1|1
67206|3-hydroxy-4-phenyl-1H-quinolin-2-one|O=c1[nH]c2ccccc2c(-c2ccccc2)c1O|18|237.258|2.900700000000001|53.09|2|2|0.0|1|3|3|18|0|0.6833441631103834|0.4126010421169188|1.8588772603114432|0.0269770168523333|1|0|False|1|1
67207|N-[5-[(5-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide|O=C(Nc1cccc2c1C(=O)c1cccc(Nc3cccc4c3C(=O)c3cccc(NC(=O)c5ccccc5)c3C4=O)c1C2=O)c1ccccc1|51|667.6770000000001|7.485600000000006|138.51|7|3|0.0|6|8|6|51|0|0.1670880384439728|0.3333185142214275|2.4378394441721856|-0.2987486346929412|0|1|True|1|1
67208|N-(5-acetamido-9,10-dioxoanthracen-1-yl)acetamide|CC(=O)Nc1cccc2c1C(=O)c1cccc(NC(C)=O)c1C2=O|24|322.3200000000001|2.3788|92.34|4|2|0.1111111111111111|2|3|2|24|0|0.7574201521198222|0.6481678585227854|2.094909727066941|-0.3187611130546581|1|0|True|1|1
67209|8-nitro-9,10-dioxoanthracene-1-sulfonic acid|O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1cccc2S(=O)(=O)O|23|333.27700000000004|1.6169|131.64999999999998|6|1|0.0|2|3|2|23|0|0.4278603215762689|0.5676184878952946|2.334704785380781|-0.4488906462926088|1|0|True|1|1
67210|1,8-dinitroanthracene-9,10-dione|O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1cccc2[N+](=O)[O-]|22|298.21000000000004|2.2784000000000004|120.42000000000002|6|0|0.0|2|3|2|22|0|0.5282100395644984|0.4775334540967316|2.2716441264175256|-0.2567040453720909|1|0|True|1|1
67211|N-(6,8-dichloro-5-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2cccc3c(O)c(Cl)cc(Cl)c23)cc1|24|382.2680000000001|4.961420000000003|66.4|3|2|0.0588235294117647|3|3|3|24|0|0.6728591467635294|0.710967774672209|2.174472664129878|-1.089888269371321|1|0|False|1|1
67212|1-(butylamino)anthracene-9,10-dione|CCCCNc1cccc2c1C(=O)c1ccccc1C2=O|21|279.339|3.674000000000002|46.17|3|1|0.2222222222222222|4|3|2|21|0|0.7410641729571541|0.563822661134463|1.9138451588937075|-0.2208696514199428|1|0|True|1|1
67213|12-(8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,8,10,13(16)-heptaen-12-ylidene)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,13-heptaen-8-one|O=c1c2ccc(=c3ccc4c(O)c5ccccc5c5n[nH]c3c45)c3nnc(c4ccccc14)-c23|34|438.44600000000014|5.298880000000003|91.76|5|2|0.0|0|8|6|34|0|0.3136353162550441|0.4258639178797587|3.161068477038402|-0.0098969075073176|0|1|False|1|1
67214|octacyclo[15.11.1.13,11.02,16.04,9.018,23.025,29.015,30]triaconta-1,3(30),4,6,8,11,13,15,17(29),18,20,22,25,27-tetradecaene-10,24-dione|O=c1c2cccc3c2=c(c2ccccc12)c1c2cccc4c(=O)c5ccccc5c(c31)=c42|32|406.4400000000002|5.935960000000004|34.14|2|0|0.0|0|8|4|32|0|0.3124988290816942|0.306688740261808|2.6430990652645505|0.0121731785898812|0|0|False|1|1
67215|4-[[4-(dimethylamino)phenyl]-phenylmethyl]-N,N-dimethylaniline|CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1|25|330.4750000000001|4.998800000000005|6.48|2|0|0.217391304347826|5|3|3|25|0|0.6075387118035775|0.25394172023967|1.844503874978905|-0.4755406189378758|1|0|True|1|1
67216|8-(4-methylanilino)naphthalene-1-sulfonic acid|Cc1ccc(Nc2cccc3cccc(S(=O)(=O)O)c23)cc1|22|313.37800000000004|4.138520000000002|66.4|3|2|0.0588235294117647|3|3|3|22|0|0.7132376991740607|0.6669360949831182|1.937651148750032|-0.8701585063423316|1|0|False|1|1
67217|8-aminonaphthalene-1,6-disulfonic acid|Nc1cc(S(=O)(=O)O)cc2cccc(S(=O)(=O)O)c12|19|303.31700000000006|0.9154|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268227|2.41247540506298|-0.5499100120648527|1|0|False|1|1
67218|6,8-dianilinonaphthalene-1-sulfonic acid|O=S(=O)(O)c1cccc2cc(Nc3ccccc3)cc(Nc3ccccc3)c12|28|390.4640000000001|5.573700000000003|78.43|4|3|0.0|5|4|4|28|0|0.3881380496386498|0.7264102356196411|2.092055407910525|-0.6678414455225891|0|0|False|1|1
67219|2-(8-chloronaphthalen-1-yl)sulfanylacetic acid|O=C(O)CSc1cccc2cccc(Cl)c12|16|252.722|3.669900000000001|37.3|2|1|0.0833333333333333|3|2|2|16|0|0.847246485789531|0.400992563127478|1.9622038599637168|-1.2064765170398437|1|0|False|1|1
67220|disodium;4,5-dihydroxynaphthalene-2,7-disulfonate|O=S(=O)([O-])c1cc(O)c2c(O)cc(S(=O)(=O)[O-])cc2c1|20|318.28400000000005|0.0592000000000003|154.86|8|2|0.0|2|2|2|20|0|0.7361661137147303|0.3988100479773059|3.428386801308598|0.193139828952575|1|0|False|1|1
67221|4,5-dihydroxynaphthalene-2,7-disulfonic acid|O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1|20|320.3|0.7444000000000002|149.2|6|4|0.0|2|2|2|20|0|0.5918693777282407|0.3734360544528246|2.5580388723145138|0.260813000956675|1|0|False|1|1
67224|4-amino-5-hydroxynaphthalene-1,7-disulfonic acid|Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12|20|319.31600000000003|0.6210000000000002|154.98999999999998|6|4|0.0|2|2|2|20|0|0.4634978744728226|0.3656451637289771|2.570196860480195|-0.2185272370822749|1|0|False|1|1
67226|2-(4-nitrophenyl)benzo[e]benzotriazole-6,8-disulfonic acid|O=[N+]([O-])c1ccc(-n2nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3n2)cc1|30|450.41000000000014|1.9753000000000005|182.59|9|2|0.0|4|4|4|30|0|0.2646655762289462|0.4078663494036378|2.6893016124755267|-1.2506004551105936|0|0|False|1|1
67227|8-nitrobenzo[e][1,2,3]benzoxadiazole-5-sulfonic acid|O=[N+]([O-])c1ccc2c(S(=O)(=O)O)cc3onnc3c2c1|20|295.232|1.5309|136.43|7|1|0.0|2|3|3|20|0|0.4265891257102912|0.5254650354133238|2.834048103083745|-0.90696430417474|1|0|False|1|1
67229|2-[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid|O=[N+]([O-])c1ccc(C=Cc2ccc(-n3nc4cc(S(=O)(=O)O)c5ccccc5c4n3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1|42|632.6100000000004|3.392400000000001|236.95999999999995|11|3|0.0|7|5|5|42|0|0.1010263505186148|0.3180388413188102|3.137246614995303|-0.7512581288600428|0|0|False|1|1
67232|2-(2-ethylphenyl)-5-methyl-4H-pyrazol-3-one|CCc1ccccc1N1N=C(C)CC1=O|15|202.25699999999995|2.3616|32.67|2|0|0.3333333333333333|2|2|1|15|0|0.7242098902997449|0.2004151209830782|2.352644107814907|-0.8988550782933464|1|0|False|1|1
67235|4-[4-(dimethylamino)phenyl]iminonaphthalen-1-one|CN(C)c1ccc(N=C2C=CC(=O)c3ccccc32)cc1|21|276.339|3.6259000000000015|32.67|3|0|0.1111111111111111|2|3|2|21|0|0.8387875679344814|0.3788342466093854|2.336879774278323|-0.4641302678317524|1|0|True|1|1
67237|7-hydroxynaphthalene-1-sulfonic acid|O=S(=O)(O)c1cccc2ccc(O)cc12|15|224.237|1.7921|74.60000000000001|3|2|0.0|1|2|2|15|0|0.7240300223513081|0.4700177730564496|1.929617171336752|-0.0838776005362199|1|0|False|1|1
67238|N-(4-chlorophenyl)-2-hydroxy-9H-carbazole-3-carboxamide|O=C(Nc1ccc(Cl)cc1)c1cc2c(cc1O)[nH]c1ccccc12|24|336.778|4.932400000000003|65.12|2|3|0.0|2|4|4|24|0|0.4855234594059919|0.4131086985223517|1.940292335762594|-0.679234800854|1|0|False|1|1
67239|N-(2,5-dimethoxyphenyl)-2-hydroxydibenzofuran-3-carboxamide|COc1ccc(OC)c(NC(=O)c2cc3oc4ccccc4c3cc2O)c1|27|363.3690000000001|4.561100000000003|80.93|5|2|0.0952380952380952|4|4|4|27|0|0.5554189302163768|0.7939226879270966|2.0717459418580013|-0.4678015762006776|1|0|False|1|1
67241|3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide|O=C(Nc1cccc2ccccc12)c1cc2ccccc2cc1O|24|313.35600000000005|4.950900000000003|49.33|2|2|0.0|2|4|4|24|0|0.5498260353117543|0.4213314757256501|1.7459246721218875|-0.7539538228648457|1|0|False|1|1
67242|7-benzamido-4-hydroxynaphthalene-2-sulfonic acid|O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)c1ccccc1|24|343.36|3.0444000000000004|103.7|4|3|0.0|3|3|3|24|0|0.6342207125144055|0.7015941402607763|1.9733625399257253|-0.7323799943104291|1|0|False|1|1
67243|4-hydroxy-7-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid|O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)c1ccc([N+](=O)[O-])cc1|27|388.3570000000001|2.9526000000000003|146.84|6|3|0.0|4|3|3|27|0|0.353506752265669|0.6675711334252526|2.1713554836675435|-1.041116826722752|1|0|False|1|1
67245|3,9-diphenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane|c1ccc(OP2OCC3(CO2)COP(Oc2ccccc2)OC3)cc1|25|380.273|4.678200000000004|55.38000000000001|6|0|0.2941176470588235|4|4|2|25|0|0.7183840885408691|0.6151394592772067|3.851129849351209|0.067569603345676|1|0|False|1|1
67246|1-N,4-N-dimethyl-1-N,4-N-dinitrosobenzene-1,4-dicarboxamide|CN(N=O)C(=O)c1ccc(C(=O)N(C)N=O)cc1|18|250.214|1.1934|99.48|6|0|0.2|4|1|1|18|0|0.5914047370172995|0.3757051534545812|2.7307038875303764|-0.4460602498709278|1|0|False|1|1
67247|2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol|CC(C)(C)c1cccc(Cc2cccc(C(C)(C)C)c2O)c1O|23|312.453|5.283600000000006|40.46|2|2|0.4285714285714285|2|2|2|23|0|0.7913483173608222|0.4104319198020169|2.35522678432314|0.0675036509733913|0|0|False|1|1
67249|2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride|Oc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1|20|271.248|3.2033000000000005|92.22|4|4|0.0|1|3|3|20|0|0.5099675426448678|0.445852635430926|2.8946289822046243|1.5535426673016548|1|0|False|1|1
67250|3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-7-one|O=c1cc2oc(-c3ccc(O)cc3)c(O)cc-2c(O)c1|20|270.24|2.5283999999999995|90.9|5|3|0.0|1|3|1|20|0|0.6317057316914572|0.3810386439459607|2.684305905281548|1.0359018888727851|1|0|False|1|1
67251|1,3-dioxo-2-benzofuran-5-sulfonic acid|O=C1OC(=O)c2cc(S(=O)(=O)O)ccc21|15|228.181|0.2439|97.74|5|1|0.0|1|2|1|15|0|0.419841030134448|0.3758766986140842|2.330563118803916|0.0674173749593333|1|0|False|1|1
67255|4-aminonaphthalene-2-sulfonic acid|Nc1cc(S(=O)(=O)O)cc2ccccc12|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.975032555952135|-0.46027094402866|1|0|False|1|1
67257|bis[4-(diethylamino)phenyl]methanol|CCN(CC)c1ccc(C(O)c2ccc(N(CC)CC)cc2)cc1|24|326.48400000000004|4.460700000000004|26.71|3|1|0.4285714285714285|8|2|2|24|0|0.7756127082226677|0.5166297878164829|2.103880495924868|-0.4190668605441623|1|0|True|1|1
67258|(4-hydroxyphenyl)-(4-methylphenyl)methanone|Cc1ccc(C(=O)c2ccc(O)cc2)cc1|16|212.248|2.931620000000001|37.3|2|1|0.0714285714285714|2|2|2|16|0|0.7769533037268398|0.3544918145048286|1.4397023215021785|-0.1414829892087374|1|0|False|1|1
67263|2-amino-5-[(2-carboxyphenyl)sulfamoyl]benzoic acid|Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C(=O)O|23|336.3250000000001|1.4660000000000002|146.79|5|4|0.0|5|2|2|23|0|0.6042920975281929|0.484387598065716|1.9240077630482768|-1.2755457182088044|1|0|False|1|1
67265|1,4-dibutoxy-2-nitrobenzene|CCCCOc1ccc(OCCCC)c([N+](=O)[O-])c1|19|267.32499999999993|3.952600000000003|61.6|4|0|0.5714285714285714|9|1|1|19|0|0.3858467772068406|0.3632411855403683|1.8439412512168225|-1.0638614832183422|1|0|False|1|1
67266|N-(2,5-diethoxy-4-nitrophenyl)benzamide|CCOc1cc([N+](=O)[O-])c(OCC)cc1NC(=O)c1ccccc1|24|330.34000000000003|3.6445000000000016|90.70000000000002|5|1|0.2352941176470588|7|2|2|24|0|0.617956696432189|0.7947798777557642|1.8694998533585616|-1.5303993538004794|1|0|False|1|1
67267|N-(2,5-dimethoxyphenyl)benzamide|COc1ccc(OC)c(NC(=O)c2ccccc2)c1|19|257.289|2.956100000000001|47.56|3|1|0.1333333333333333|4|2|2|19|0|0.9156095373023164|0.5524056530468995|1.3756079178834906|-1.1038927650925|1|0|False|1|1
67271|N-[2-[(2-benzamidophenyl)disulfanyl]phenyl]benzamide|O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1|32|456.59200000000016|6.990600000000005|58.2|4|2|0.0|7|4|4|32|0|0.2942824136014628|0.8026354244899231|1.9561528204627177|-0.6957646515024063|0|1|False|1|1
67272|2,8-dimethylthianthrene|Cc1ccc2c(c1)Sc1cc(C)ccc1S2|16|244.384|4.919240000000003|0.0|2|0|0.1428571428571428|0|3|2|16|0|0.5502992875298575|0.3173951153531553|2.382707003776426|-0.6565024137848062|1|0|False|1|1
67273|3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide|Cc1ccccc1NC(=O)c1cc2ccccc2cc1O|21|277.32300000000004|4.106120000000002|49.33|2|2|0.0555555555555555|2|3|3|21|0|0.7403541560771236|0.457135340645972|1.641807466586016|-1.011811978621062|1|0|False|1|1
67274|3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide|COc1ccccc1NC(=O)c1cc2ccccc2cc1O|22|293.322|3.8063000000000025|58.56|3|2|0.0555555555555555|3|3|3|22|0|0.7717686328744294|0.6395529819085978|1.675701379164778|-0.8225282498430452|1|0|False|1|1
67275|N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide|Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O|22|311.7680000000001|4.759520000000003|49.33|2|2|0.0555555555555555|2|3|3|22|0|0.7165874260039471|0.4743970651394444|1.7506990395688913|-1.2908724908506046|1|0|False|1|1
67276|3-hydroxy-N-naphthalen-2-ylnaphthalene-2-carboxamide|O=C(Nc1ccc2ccccc2c1)c1cc2ccccc2cc1O|24|313.35600000000005|4.950900000000003|49.33|2|2|0.0|2|4|4|24|0|0.5498260353117543|0.4213314757256501|1.74353126552848|-0.7209869857438957|1|0|False|1|1
67277|3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide|O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O|23|308.29300000000006|3.705900000000001|92.47|4|2|0.0|3|3|3|23|0|0.5696067223091325|0.7660039699500185|1.8491494771158443|-1.280028807531674|1|0|False|1|1
67279|disodium;4-[4-[[4-(4-carboxylatophenyl)phenyl]diazenyl]phenyl]benzoate|O=C([O-])c1ccc(-c2ccc(N=Nc3ccc(-c4ccc(C(=O)[O-])cc4)cc3)cc2)cc1|32|420.4240000000001|4.163000000000003|104.98|6|0|0.0|6|4|4|32|0|0.4366908306307212|0.638504838616769|2.4802375148562312|-0.3389565778349062|1|1|True|1|1
67280|4-[4-[[4-(4-carboxyphenyl)phenyl]diazenyl]phenyl]benzoic acid|O=C(O)c1ccc(-c2ccc(N=Nc3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1|32|422.4400000000001|6.832400000000005|99.32|4|2|0.0|6|4|4|32|0|0.3325400181828217|0.7983306648890868|1.8497197891037231|-0.2486269510828749|0|1|True|1|1
67282|2-bromo-1-(4-phenylphenyl)ethanone|O=C(CBr)c1ccc(-c2ccccc2)cc1|16|275.14500000000004|3.931200000000002|17.07|1|0|0.0714285714285714|3|2|2|16|0|0.6123591372461117|0.2405588645867779|1.554499311468733|-0.4811152661353125|1|0|False|1|1
67287|5,6,7,8-tetrahydronaphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2c(c1)CCCC2|14|212.26999999999992|1.8121|54.370000000000005|2|1|0.4|1|2|1|14|0|0.7222110331026423|0.2534827860645665|1.923440349005748|-0.7512221058217214|1|0|False|1|1
67288|4-[[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline|CCN(CC)c1ccc(Cc2ccc(N(CC)CC)cc2)cc1|23|310.485|4.969800000000005|6.48|2|0|0.4285714285714285|8|2|2|23|0|0.678981864560882|0.2202078885081391|1.8477095794753904|-0.5963721939525609|1|0|True|1|1
67289|4-[(2,4-dimethylphenyl)diazenyl]-2,5-dimethylaniline|Cc1ccc(N=Nc2cc(C)c(N)cc2C)c(C)c1|19|253.349|4.917880000000004|50.74|3|1|0.25|2|2|2|19|0|0.5991410832538033|0.4938985283013106|2.4179628488499603|-0.856465637557084|1|0|True|1|1
67291|2-[[(5-chloro-2-methylphenyl)diazenyl]-methylamino]acetic acid|Cc1ccc(Cl)cc1N=NN(C)CC(=O)O|16|241.678|2.663520000000001|65.26|3|1|0.3|4|1|1|16|0|0.6510571122329073|0.4094811006639069|2.66691520164529|-0.991978728335425|1|0|True|1|1
67295|2,5-dibutoxyaniline|CCCCOc1ccc(OCCCC)c(N)c1|17|237.343|3.6266000000000016|44.48|3|1|0.5714285714285714|8|1|1|17|0|0.5544234096347063|0.3767314602338072|1.7976261972251724|-0.4767905068687823|1|0|False|1|1
67296|2-nonylphenol|CCCCCCCCCc1ccccc1O|16|220.356|4.685300000000005|20.23|1|1|0.6|8|1|1|16|0|0.6302981060564836|0.209211222348528|1.6661685422379635|0.4559057307327313|1|0|False|1|1
67300|4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide|CN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1|16|264.69|1.4985000000000002|80.52|4|0|0.25|3|1|1|16|0|0.6119364664226655|0.3849668357823203|1.9420392821025525|-2.623614116574113|1|0|False|1|1
67301|4-chloro-N-methyl-3-nitrobenzenesulfonamide|CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1|15|250.663|1.1563|89.31|4|1|0.1428571428571428|3|1|1|15|0|0.6437989444259263|0.4454011796988474|1.975120101052438|-2.60175806520812|1|0|False|1|1
67302|4-chloro-3-nitro-N-phenylbenzenesulfonamide|O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Cl|20|312.73400000000004|3.0490000000000013|89.31|4|1|0.0|4|2|2|20|0|0.6937240999060849|0.728756904750269|1.7532878233634648|-2.263650212948149|1|0|False|1|1
67303|4,6-diaminobenzene-1,3-disulfonic acid|Nc1cc(N)c(S(=O)(=O)O)cc1S(=O)(=O)O|16|268.272|-0.6555999999999997|160.78|6|4|0.0|2|1|1|16|0|0.4058117256501891|0.2340294964646439|2.5340277061175627|-0.2176827023847937|0|0|False|1|1
67304|4-aminobenzene-1,3-disulfonic acid|Nc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O|15|253.257|-0.2377999999999998|134.76|5|3|0.0|2|1|1|15|0|0.4886438952491628|0.3447541757299885|2.227187369816063|-0.7375064627722466|1|0|False|1|1
67305|N-(5-chloro-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|COc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O|23|327.76700000000005|4.459700000000002|58.56|3|2|0.0555555555555555|3|3|3|23|0|0.7463521480431551|0.6635563681907991|1.774199181257858|-1.0235643898233475|1|0|False|1|1
67306|2-chloro-5-chlorosulfonylbenzoic acid|O=C(O)c1cc(S(=O)(=O)Cl)ccc1Cl|14|255.078|1.9657|71.44|3|1|0.0|2|1|1|14|0|0.8197282457961639|0.3645128539583984|1.9055575087690608|-1.133581140632557|1|0|False|1|1
67307|2-amino-5-sulfamoylbenzoic acid|Nc1ccc(S(N)(=O)=O)cc1C(=O)O|14|216.218|-0.3856|123.48|4|3|0.0|2|1|1|14|0|0.5808447741088056|0.3283978993546958|1.9230921241536765|-1.2166134224505358|1|0|False|1|1
67310|3,5-bis(methoxycarbonyl)benzenesulfonic acid|COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1|18|274.25|0.5065|106.97|6|1|0.2|3|1|1|18|0|0.6314975141243193|0.4230422628888244|1.9361823654354493|-0.4575037952204054|1|0|False|1|1
67311|3-[(4-amino-3-methoxyphenyl)diazenyl]benzenesulfonic acid|COc1cc(N=Nc2cccc(S(=O)(=O)O)c2)ccc1N|21|307.3310000000001|2.9395|114.34|6|2|0.0769230769230769|4|2|2|21|0|0.5117273284290035|0.677711455705053|2.4644592702995425|-0.7624722376504381|1|0|True|1|1
67315|4-nitro-N-(3-nitrophenyl)benzamide|O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1|21|287.231|2.755300000000001|115.38|5|1|0.0|4|2|2|21|0|0.6851789885009174|0.6974803814085317|1.71075582202368|-1.660763613293096|1|0|False|1|1
67316|2-hydroxy-5-[(4-sulfamoylphenyl)diazenyl]benzoic acid|NS(=O)(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1|22|321.314|2.1532|142.41|6|3|0.0|4|2|2|22|0|0.7392837557211347|0.5737794128360291|2.346323357186757|-0.733389235528832|1|0|True|1|1
67317|4-cyclohexyloxybenzoic acid|O=C(O)c1ccc(OC2CCCCC2)cc1|16|220.26799999999992|3.096300000000002|46.53|2|1|0.4615384615384615|3|2|1|16|0|0.850942999250301|0.289752035231933|1.6653167027730795|0.1193529633477937|1|0|False|1|1
67318|2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide|COc1ccc(CCNC(=O)Cc2ccc(OC)c(OC)c2)cc1OC|26|359.42200000000014|2.6224000000000007|66.02000000000001|5|1|0.35|9|2|2|26|0|0.745531285736135|0.6982637517551155|1.7760119973667177|-0.4374026223628652|1|0|False|1|1
67320|3-nonylphenol|CCCCCCCCCc1cccc(O)c1|16|220.356|4.685300000000005|20.23|1|1|0.6|8|1|1|16|0|0.6302981060564836|0.209211222348528|1.657303993742982|0.5084437773986313|1|0|False|1|1
67325|N-[6-(cinnamylideneamino)hexyl]-3-phenylprop-2-en-1-imine|C(=Cc1ccccc1)C=NCCCCCCN=CC=Cc1ccccc1|26|344.50199999999995|6.115200000000006|24.72|2|0|0.25|11|2|2|26|0|0.3466591034197661|0.271110604405696|2.701262486866419|0.1726977680113692|0|0|False|1|1
67343|(8R,9S,13S,14S,17S)-2-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4cc(Cl)c(O)cc4CCC3C1CCC2O|21|306.8330000000001|4.262600000000004|40.46|2|2|0.6666666666666666|0|4|1|21|10|0.7515204353524005|0.2578292983360256|3.742625925396222|1.8992022598617|1|0|False|1|1
67350|1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene|Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C|19|266.297|3.725760000000003|86.28|4|0|0.5384615384615384|2|1|1|19|0|0.6024742555825864|0.3643607126588281|2.764922593279019|-0.3609150440606105|1|0|False|1|1
67351|1,5-diamino-4,8-dihydroxyanthracene-9,10-dione|Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O|20|270.244|1.0376|126.64|6|4|0.0|0|3|2|20|0|0.3568197239593934|0.3386355375726963|2.496633744109385|0.603304789652865|0|0|True|1|1
67352|4-[(4-hydroxynaphthalen-1-yl)-phenylmethylidene]naphthalen-1-one|O=C1C=CC(=C(c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21|29|374.43900000000014|6.257000000000005|37.3|2|1|0.0|2|5|4|29|0|0.4497213720142333|0.4083552852304278|2.337045736000864|0.4077015402498999|0|0|False|1|1
67353|8-chloronaphthalene-1-sulfonic acid|O=S(=O)(O)c1cccc2cccc(Cl)c12|15|242.683|2.7399000000000013|54.370000000000005|2|1|0.0|1|2|2|15|0|0.7826530929894223|0.3739164190198698|1.896494469648195|-0.8835709503986334|1|0|False|1|1
67354|1-dodecyl-2-methylquinolin-1-ium-4-amine;acetate|CCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21|24|327.536|5.938820000000006|29.9|1|1|0.5909090909090909|11|2|2|24|0|0.401588344081533|0.2774683867463721|2.437206717033497|-0.0118670758096375|0|0|False|1|1
67355|1-dodecyl-2-methylquinolin-1-ium-4-amine|CCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21|24|327.536|5.938820000000006|29.9|1|1|0.5909090909090909|11|2|2|24|0|0.401588344081533|0.2774683867463721|2.437206717033497|-0.0118670758096375|0|0|False|1|1
67356|2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol;dihydrochloride|OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1|30|437.5310000000002|4.308100000000003|29.950000000000003|5|1|0.4545454545454545|6|4|2|30|0|0.7278115473639666|0.7205070351180749|2.420443979070928|-1.2816055796992036|1|1|False|1|1
67357|2-(4-tert-butylbenzoyl)benzoic acid|CC(C)(C)c1ccc(C(=O)c2ccccc2C(=O)O)cc1|21|282.339|3.913300000000002|54.370000000000005|2|1|0.2222222222222222|3|2|2|21|0|0.8681937464301976|0.4559809422653263|1.6899326892580788|-0.6500202191237904|1|0|False|1|1
67360|5-amino-2-(2-methoxyanilino)benzenesulfonic acid|COc1ccccc1Nc1ccc(N)cc1S(=O)(=O)O|20|294.33200000000005|2.2677|101.65|5|3|0.0769230769230769|4|2|2|20|0|0.5903381100806795|0.6607286993638675|1.971133138048781|-0.7061487160613101|1|0|False|1|1
67362|N'-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid|CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1|19|295.839|3.364700000000002|19.37|4|0|0.3571428571428571|6|2|2|19|0|0.8144411549958077|0.4688501857546348|2.3889566358322085|-2.028532066279364|1|0|False|1|1
67365|(8R,9S,13S,14S,17S)-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)c(Cl)c4CCC3C1CCC2O|21|306.833|4.262600000000004|40.46|2|2|0.6666666666666666|0|4|1|21|10|0.7515204353524004|0.2578292983360256|3.777403239607436|2.0007748530819094|1|0|False|1|1
67379|(8S,9S,13S,14S,17S)-1-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4c(Cl)cc(O)cc4CCC3C1CCC2O|21|306.8330000000001|4.262600000000004|40.46|2|2|0.6666666666666666|0|4|1|21|10|0.7515204353524005|0.2578292983360256|3.865948220050721|1.954165805570481|1|0|False|1|1
67382|(8S,9S,13S,14S,17S)-1-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4c(F)cc(O)cc4CCC3C1CCC2O|21|290.378|3.748300000000002|40.46|2|2|0.6666666666666666|0|4|1|21|10|0.7637350464032308|0.2531481094757156|3.852320319138076|1.8628003112178613|1|0|False|1|1
67404|(8R,9S,13S,14S,17S)-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol|CC12CCC3c4cc(O)c(O)c(F)c4CCC3C1CCC2O|22|306.377|3.453900000000003|60.69|3|3|0.6666666666666666|0|4|1|22|10|0.643367380353192|0.3143080980370263|3.9796624150950057|1.7477631217562324|1|0|True|1|1
67409|phosphoric acid;6-prop-2-enyl-5,7-dihydrobenzo[d][2]benzazepine|C=CCN1Cc2ccccc2-c2ccccc2C1|18|235.33|3.855200000000002|3.24|1|0|0.1764705882352941|2|3|2|18|0|0.7144854149733727|0.2934018903728354|2.035996848343149|-0.4536903191192832|1|0|False|1|1
67410|N'-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;hydrochloride|CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1|19|295.839|3.364700000000002|19.37|4|0|0.3571428571428571|6|2|2|19|0|0.8144411549958077|0.4688501857546348|2.3889566358322085|-2.028532066279364|1|0|False|1|1
67411|disodium;3-aminonaphthalene-2,7-disulfonate|Nc1cc2ccc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]|19|301.30100000000004|0.2302000000000002|140.42|7|1|0.0|2|2|2|19|0|0.6178068250884842|0.4623163063625302|3.222024020447594|-0.6136313884358525|1|0|False|1|1
67413|4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid|N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1|23|312.373|2.10264|118.2|4|4|0.1764705882352941|8|2|2|23|0|0.3389049517798395|0.4842865472934147|1.955208885399868|-0.1966060130268565|0|0|False|1|1
67422|N,N'-diphenylethane-1,2-diamine|c1ccc(NCCNc2ccccc2)cc1|16|212.29600000000005|3.210600000000001|24.06|2|2|0.1428571428571428|5|2|2|16|0|0.7435731300947092|0.3781849759074772|1.407596806868476|-0.7462146966907562|1|0|False|1|1
67424|3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)-N-propan-2-ylbenzamide|COc1cc(C(=O)NC(C)C)cc(OC)c1OCCN1CCOCC1|25|352.4310000000002|1.5529999999999995|69.26|6|1|0.6111111111111112|8|2|1|25|0|0.7656090821775404|0.511188367002688|2.0712391482645547|-1.1579708109094564|1|0|False|1|1
67425|2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine|CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC|30|423.64200000000034|3.8484000000000034|37.41|6|0|0.75|18|1|1|30|0|0.3570341652419156|0.3097438707502641|2.337948723404537|-0.4854994365543865|1|0|False|1|1
67426|3,5-dimethoxy-N,N-di(propan-2-yl)-4-prop-2-enoxybenzamide|C=CCOc1c(OC)cc(C(=O)N(C(C)C)C(C)C)cc1OC|23|321.4170000000001|3.5276000000000023|48.0|4|0|0.5|8|1|1|23|0|0.6873379235399563|0.4091910700903128|2.321562471586697|-0.5029388511406695|1|0|False|1|1
67429|N,N-dimethyl-4-(pyridin-3-yldiazenyl)aniline|CN(C)c1ccc(N=Nc2cccnc2)cc1|17|226.283|3.563000000000001|40.85|4|0|0.1538461538461538|3|2|2|17|0|0.7506094620234086|0.4764674297361345|2.3157858911027223|-1.3319307961452298|1|0|True|1|1
67436|3,3'-spirobi[benzo[f]chromene]|C1=CC2(C=Cc3c(ccc4ccccc34)O2)Oc2ccc3ccccc3c21|27|348.40100000000007|6.200700000000004|18.46|2|0|0.04|0|6|4|27|0|0.3765172563239981|0.254233527487211|3.162293990022338|0.5590077093417851|0|0|False|1|1
67450|hexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene|c1ccc2c(c1)=c1ccc3c4c(ccc=2c14)=c1ccccc1=3|22|276.338|4.614520000000003|0.0|0|0|0.0|0|6|4|22|0|0.3797408801931357|0.2405186865582852|2.6279524162534607|0.0380299380655409|1|0|False|1|1
67451|4,12-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene|c1ccc2c(c1)ccc1[nH]c3ccc4cccnc4c3c12|21|268.319|5.022500000000003|28.68|1|1|0.0|0|5|5|21|0|0.4193546952882595|0.2118368439959392|2.121091972080521|-0.2911823257722571|0|0|False|1|1
67452|12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene|c1ccc2c(c1)ccc1sc3ccc4ccccc4c3c12|21|284.38300000000004|6.360900000000003|0.0|1|0|0.0|0|5|5|21|0|0.3101435419173251|0.2205009606384038|1.9287317485346505|-0.4115412221217333|0|0|False|1|1
67456|8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene|c1ccc2c(c1)Oc1cccc3cccc-2c13|17|218.255|4.6125000000000025|9.23|1|0|0.0|0|4|3|17|0|0.4184209631738542|0.1780283045126244|1.9963643193971183|0.2225780659818471|1|0|False|1|1
67458|pentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaene|c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C1|19|240.305|5.050400000000003|0.0|0|0|0.0526315789473684|0|5|4|19|0|0.3321636886566955|0.231315079420022|2.1196060285447604|0.1826485957999316|0|0|False|1|1
67459|7H-benzo[c]carbazole|c1ccc2c(c1)ccc1[nH]c3ccccc3c12|17|217.271|4.474300000000002|15.79|0|1|0.0|0|4|4|17|0|0.4468790282326825|0.1927564060040001|1.7349489347817322|0.2270738950594941|1|0|False|1|1
67460|naphtho[1,2-b][1]benzofuran|c1ccc2c(c1)ccc1c3ccccc3oc21|17|218.255|4.739200000000002|13.14|1|0|0.0|0|4|4|17|0|0.415231167306624|0.1726860040876483|1.7172502922477957|0.0864116520259764|1|0|False|1|1
67461|15-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14(19),15,17-decaene|c1ccc2c(c1)-c1cccc3cc4ncccc4c-2c13|20|253.304|5.035400000000003|12.89|1|0|0.0|0|5|4|20|0|0.3524076293484605|0.1784119529526995|2.0153019492375908|-0.2262946822233149|0|0|False|1|1
67463|12,18-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene|c1ccc2c(c1)ccc1[nH]c3c4cccnc4ccc3c12|21|268.319|5.022500000000003|28.68|1|1|0.0|0|5|5|21|0|0.4193546952882595|0.2118368439959392|2.090017246805795|-0.1456682481343047|0|0|False|1|1
67464|12,15-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene|c1ccc2c(c1)ccc1[nH]c3c(ccc4cccnc43)c12|21|268.319|5.022500000000003|28.68|1|1|0.0|0|5|5|21|0|0.4193546952882595|0.2118368439959392|2.123527136915687|-0.1806881877388761|0|0|False|1|1
67465|7,12-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene|c1ccc2c(c1)ccc1c2[nH]c2ccc3ncccc3c21|21|268.319|5.022500000000003|28.68|1|1|0.0|0|5|5|21|0|0.4193546952882595|0.2118368439959392|2.110432631421181|-0.1792635277293047|0|0|False|1|1
67468|11H-indeno[2,1-a]phenanthrene|c1ccc2c(c1)Cc1c-2ccc2c1ccc1ccccc12|21|266.343|5.564200000000004|0.0|0|0|0.0476190476190476|0|5|4|21|0|0.3216223323659576|0.2376895976943051|1.9186172468057965|0.0975560240417428|0|0|False|1|1
67469|12H-benzo[a]phenothiazine|c1ccc2c(c1)Nc1c(ccc3ccccc13)S2|18|249.338|5.048000000000002|12.03|2|1|0.0|0|4|3|18|0|0.4678667952358445|0.2819709608605554|2.1290820926585816|-0.4801139301628667|0|0|True|1|1
67478|1H-phenanthro[9,10-d]imidazole|c1ccc2c(c1)c1ccccc1c1[nH]cnc21|17|218.259|3.8693000000000017|28.68|1|1|0.0|0|4|4|17|0|0.4458160485468458|0.2438965197549042|1.982417713062276|-0.1371296361956529|1|0|False|1|1
67480|9,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene|c1ccc2c(c1)ccc1c3ccc4cccnc4c3[nH]c21|21|268.319|5.022500000000003|28.68|1|1|0.0|0|5|5|21|0|0.4193546952882595|0.2118368439959392|2.137465598454148|-0.2908519594844476|0|0|False|1|1
67481|pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene|c1ccc2cc3c(cc2c1)Cc1c-3ccc2ccccc12|21|266.343|5.564200000000003|0.0|0|0|0.0476190476190476|0|5|4|21|0|0.3438118235726242|0.2376895976943051|1.965891972080522|0.1824197583490286|0|0|False|1|1
67483|6-thia-11,14-diazapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2(10),3,5(9),7,13(18),14,16,19-nonaene|c1cnc2c(c1)ccc1c3ccc4sccc4c3[nH]c12|20|274.348|5.084000000000002|28.68|2|1|0.0|0|5|5|20|0|0.4186960045907889|0.2555432316969007|2.437381180006822|-1.0180867757726202|0|0|False|1|1
67484|6H-indolo[2,3-b]quinoline|c1ccc2nc3[nH]c4ccccc4c3cc2c1|17|218.259|3.8693000000000017|28.68|1|1|0.0|0|4|4|17|0|0.4765739602137663|0.2438965197549042|1.8760168080848985|-0.4763573981984471|1|0|False|1|1
67485|11H-indeno[1,2-b]quinoline|c1ccc2c(c1)Cc1cc3ccccc3nc1-2|17|217.271|3.806000000000002|12.89|1|0|0.0625|0|4|3|17|0|0.436248318013157|0.1935213273590195|1.891679251523815|-0.4949419695783824|1|0|False|1|1
67487|pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene|c1ccc2c(c1)Cc1cc3cc4ccccc4cc3cc1-2|21|266.343|5.564200000000003|0.0|0|0|0.0476190476190476|0|5|4|21|0|0.3216223323659576|0.2376895976943051|1.9917732907618413|0.0188295822839285|0|0|False|1|1
67494|2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene|c1ccc2cc3nc4cc5ccccc5cc4nc3cc2c1|22|280.33000000000004|5.089400000000003|25.78|2|0|0.0|0|5|5|22|0|0.3691853682177755|0.2104559981259804|1.7529538958346276|-0.2863025879620727|0|0|False|1|1
67496|10H-pyrido[3,2-b][1,4]benzothiazine|c1ccc2c(c1)Nc1ncccc1S2|14|200.266|3.2898000000000005|24.92|3|1|0.0|0|3|2|14|0|0.6024200704793262|0.3488134123349987|2.402819047230599|-0.8278275428175286|1|0|False|1|1
67530|3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-thione|Cc1ncc(Cn2c(C)c(CCO)sc2=S)c(N)n1|19|296.42100000000005|1.85123|76.96|7|2|0.4166666666666667|4|2|2|19|0|0.842069275433314|0.6220505787989522|3.1307016062464115|-1.0041054996530845|1|0|False|1|1
67532|(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid|NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O|15|338.98300000000006|1.8716|83.55|3|3|0.2222222222222222|3|1|1|15|2|0.7852307770459587|0.3934586626408519|2.6997415151670623|0.8318428641983002|1|0|False|1|1
67533|1-benzhydryl-4-methylpiperazine;dihydrochloride|CN1CCN(C(c2ccccc2)c2ccccc2)CC1|20|266.38800000000003|3.0234000000000014|6.48|2|0|0.3333333333333333|3|3|2|20|0|0.8423419819869499|0.198702064449239|1.684147086134594|-0.8986937372167452|1|0|False|1|1
67534|3-benzo[b][1]benzazepin-11-yl-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2ccccc2C=Cc2ccccc21|21|278.39900000000006|4.260200000000004|6.48|2|0|0.2631578947368421|4|3|2|21|0|0.8242034506503205|0.2133055809688987|2.192033532159787|-0.5746246829469571|1|0|False|1|1
67536|N-hydroxy-N-phenylbenzamide|O=C(c1ccccc1)N(O)c1ccccc1|16|213.236|2.722600000000001|40.540000000000006|2|1|0.0|2|2|2|16|0|0.6151330577945769|0.3618702863291554|1.754148809796492|-0.62083528689275|1|0|False|1|1
67537|2-iodosylbenzoic acid|O=Ic1ccccc1C(=O)O|11|264.018|1.8706|54.370000000000005|2|1|0.0|2|1|1|11|0|0.8293654256115501|0.2878246886986339|3.2173280286049213|-0.1385622591420727|1|0|False|1|1
67538|N,N-diethyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide|C=CCc1ccc(OCC(=O)N(CC)CC)c(OC)c1|20|277.3639999999999|2.6709000000000005|38.77|3|0|0.4375|8|1|1|20|0|0.6857314032015898|0.3162842976817288|2.078904047139689|-0.724982107913425|1|0|False|1|1
67556|1-(benzenesulfonyl)-4-fluorobenzene|O=S(=O)(c1ccccc1)c1ccc(F)cc1|16|236.267|2.658500000000001|34.14|2|0|0.0|2|2|2|16|0|0.7510981291597347|0.297269156655229|1.4589146291944868|-1.5657389121746876|1|0|False|1|1
67559|4-fluoro-N-phenylbenzenesulfonamide|O=S(=O)(Nc1ccccc1)c1ccc(F)cc1|17|251.282|2.626500000000001|46.17|2|1|0.0|3|2|2|17|0|0.9110561345856388|0.4202831893517413|1.4014992741482502|-1.957665914152059|1|0|False|1|1
67564|1,2,3,4,5,6,7,8-octafluoronaphthalene|Fc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F|18|272.09399999999994|3.9526|0.0|0|0|0.0|0|2|2|18|0|0.3867222064461965|0.2455072128822895|2.1023901592468306|-0.3104644729749389|1|0|False|1|1
67569|10-[3-(dimethylamino)propyl]phenothiazin-3-ol|CN(C)CCCN1c2ccccc2Sc2cc(O)ccc21|21|300.427|3.946600000000004|26.71|4|1|0.2941176470588235|4|3|2|21|0|0.92476619619011|0.5850645512329982|2.2350690050475546|-0.882899915692519|1|0|False|1|1
67571|13,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene|c1ccc2c(c1)ccc1c3cnccc3[nH]c21|17|218.259|3.8693000000000017|28.68|1|1|0.0|0|4|4|17|0|0.4765739602137663|0.2438965197549042|2.0727462198496056|-0.2630173349122|1|0|False|1|1
67573|1,3,5-trichloro-2,4,6-trifluorobenzene|Fc1c(Cl)c(F)c(Cl)c(F)c1Cl|12|235.419|4.064100000000001|0.0|0|0|0.0|0|1|1|12|0|0.4696784685776057|0.1668891854098886|2.5452801266335285|-0.6181353264904084|1|0|False|1|1
67578|1-(4-chlorophenyl)-2,2,2-trifluoroethanone|O=C(c1ccc(Cl)cc1)C(F)(F)F|13|208.566|3.085|17.07|1|0|0.125|1|1|1|13|0|0.6484852430786667|0.1364089508802174|1.7971637319092777|-1.090189616563846|1|0|False|1|1
67581|1-(4-chlorophenoxy)-2-nitro-4-(trifluoromethyl)benzene|O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1|21|317.65|5.059300000000002|52.370000000000005|3|0|0.0769230769230769|3|2|2|21|0|0.5870403176995606|0.4826767021450981|1.883205563752007|-1.6008003428488906|0|0|False|1|1
67582|7-(trifluoromethyl)-1H-quinolin-4-one|O=c1cc[nH]c2cc(C(F)(F)F)ccc12|15|213.158|2.5469|32.86|1|1|0.1|0|2|2|15|0|0.7162005914780247|0.2551159521893201|2.212213794226056|-0.8063488146399999|1|0|False|1|1
67584|2-hydroxy-5-phenylbenzoic acid|O=C(O)c1cc(-c2ccccc2)ccc1O|16|214.22|2.757400000000001|57.53|2|2|0.0|2|2|2|16|0|0.8076343198263986|0.3999158842216091|1.5100961676560232|-0.0267950176003624|1|0|False|1|1
67585|2-(3-fluorophenyl)-5-phenyl-1,3-oxazole|Fc1cccc(-c2ncc(-c3ccccc3)o2)c1|18|239.249|4.147700000000002|26.03|2|0|0.0|2|3|3|18|0|0.6710805252364713|0.3098524569057433|1.806571304076094|-1.3451387345560777|1|0|False|1|1
67586|2-(4-fluorophenyl)-5-phenyl-1,3-oxazole|Fc1ccc(-c2ncc(-c3ccccc3)o2)cc1|18|239.249|4.147700000000002|26.03|2|0|0.0|2|3|3|18|0|0.6710805252364713|0.3098524569057433|1.732867965904834|-1.299532043956133|1|0|False|1|1
67587|1-(1,4-benzodioxin-3-ylmethyl)-2-benzylhydrazine;2,3-dihydroxybutanedioic acid|C1=C(CNNCc2ccccc2)Oc2ccccc2O1|20|268.31600000000003|2.5936000000000003|42.52|4|2|0.125|5|3|2|20|0|0.6459031057777449|0.6527254474824493|2.680475795391437|0.131466661421495|1|0|False|1|1
67588|1-(1,4-benzodioxin-3-ylmethyl)-2-benzylhydrazine|C1=C(CNNCc2ccccc2)Oc2ccccc2O1|20|268.31600000000003|2.5936000000000003|42.52|4|2|0.125|5|3|2|20|0|0.6459031057777449|0.6527254474824493|2.680475795391437|0.131466661421495|1|0|False|1|1
67589|4,4,4-trifluoro-1-phenylbutane-1,3-dione|O=C(CC(=O)C(F)(F)F)c1ccccc1|15|216.158|2.3908000000000005|34.14|2|0|0.2|3|1|1|15|0|0.5738468280165534|0.2219901773048706|1.9281315803423773|-0.4377639266181999|1|0|False|1|1
67593|N-(4-bromo-2-fluorophenyl)acetamide|CC(=O)Nc1ccc(Br)cc1F|12|232.052|2.5466000000000006|29.1|1|1|0.125|1|1|1|12|0|0.7914212579899212|0.186403677485074|1.6538930037155293|-2.1051090846954|1|0|False|1|1
67594|4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione|O=C(CC(=O)C(F)(F)F)c1ccco1|14|206.119|1.9838|47.28|3|0|0.25|3|1|1|14|0|0.5607337631576362|0.291141186379151|2.455506781118334|-0.7861659615607499|1|0|False|1|1
67595|6-nitro-2-(trifluoromethyl)-1H-benzimidazole|O=[N+]([O-])c1ccc2nc(C(F)(F)F)[nH]c2c1|16|231.133|2.4899000000000004|71.82|3|1|0.125|1|2|2|16|0|0.6048563258461102|0.4713590735680729|2.3459452553125537|-1.8424856342806253|1|0|False|1|1
67596|1,4-dibromo-2,5-difluorobenzene|Fc1cc(Br)c(F)cc1Br|10|271.886|3.4898000000000007|0.0|0|0|0.0|0|1|1|10|0|0.6339555142684756|0.173143724474662|2.169416112237643|-1.0562617362274098|1|0|False|1|1
67597|1-bromo-2,4,5-trifluorobenzene|Fc1cc(F)c(Br)cc1F|10|210.98|2.8664000000000005|0.0|0|0|0.0|0|1|1|10|0|0.5784203786568086|0.1618348088790238|1.953293627030544|-1.5359139560594095|1|0|False|1|1
67598|1,5-difluoro-2,4-dinitrobenzene|O=[N+]([O-])c1cc([N+](=O)[O-])c(F)cc1F|14|204.088|1.7811999999999997|86.28|4|0|0.0|2|1|1|14|0|0.5421523206647885|0.3348839767247726|2.242822893384446|-1.3937606870004284|1|0|False|1|1
67602|1-bromo-3,5-bis(trifluoromethyl)benzene|FC(F)(F)c1cc(Br)cc(C(F)(F)F)c1|15|293.004|4.486700000000001|0.0|0|0|0.25|0|1|1|15|0|0.6183217069081409|0.1777978038741247|2.1441505277108|-0.8360838799315398|1|0|False|1|1
67603|1-nitro-3,5-bis(trifluoromethyl)benzene|O=[N+]([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1|17|259.105|3.632400000000001|43.14|2|0|0.25|1|1|1|17|0|0.4387327613686752|0.2147524281939196|2.2296526283521843|-1.167671089743647|1|0|False|1|1
67604|2-chloro-5-(trifluoromethyl)benzonitrile|N#Cc1cc(C(F)(F)F)ccc1Cl|13|205.566|3.230480000000001|23.79|1|0|0.125|0|1|1|13|0|0.6379745956806439|0.1401634539075212|2.070079569013352|-2.1747243613350853|1|0|False|1|1
67605|2-bromo-4-(trifluoromethyl)benzoic acid|O=C(O)c1ccc(C(F)(F)F)cc1Br|14|269.016|3.1661|37.3|1|1|0.125|1|1|1|14|0|0.8496837713824608|0.2072912348979709|1.9752152010767536|-1.0388075266767711|1|0|False|1|1
67611|N-[anilino(fluoro)phosphoryl]aniline|O=P(F)(Nc1ccccc1)Nc1ccccc1|17|250.21300000000005|4.288200000000002|41.13|1|2|0.0|4|2|2|17|0|0.7951602610621501|0.3662164668644245|2.366137853426114|-0.3206480089048234|1|0|False|1|1
67613|4-(trifluoromethoxy)benzoic acid|O=C(O)c1ccc(OC(F)(F)F)cc1|14|206.119|2.2834000000000003|46.53|2|1|0.125|2|1|1|14|0|0.8068327827622006|0.2623394770441933|1.6384714380829912|-0.7296542559299285|1|0|False|1|1
67615|1-fluoro-4-(4-fluorophenoxy)benzene|Fc1ccc(Oc2ccc(F)cc2)cc1|15|206.191|3.757100000000002|9.23|1|0|0.0|2|2|2|15|0|0.7264857711360969|0.1788985710072735|1.2720081791519462|-0.7968310933386733|1|0|False|1|1
67616|1-(4-fluorobutyl)-3-phenylurea|O=C(NCCCCF)Nc1ccccc1|15|210.25200000000004|2.5578000000000003|41.13|1|2|0.3636363636363636|5|1|1|15|0|0.7203532139590424|0.2524666503745366|1.7245953728289614|-1.8062733561339328|1|0|False|1|1
67618|N-[(benzylamino)-fluorophosphoryl]-1-phenylmethanamine|O=P(F)(NCc1ccccc1)NCc1ccccc1|19|278.26700000000005|3.643600000000002|41.13|1|2|0.1428571428571428|6|2|2|19|0|0.792503054385114|0.3895110969260094|2.3235820903776627|-0.3332495989008421|1|0|False|1|1
67647|1-bromo-4-fluoronaphthalene|Fc1ccc(Br)c2ccccc12|12|225.06|3.7414000000000014|0.0|0|0|0.0|0|2|2|12|0|0.6400940628647538|0.233039208192306|1.672226176792453|-1.3709890007107417|1|0|False|1|1
67648|N,N-diethyl-2-phenothiazin-10-ylethanamine;hydrochloride|CCN(CC)CCN1c2ccccc2Sc2ccccc21|21|298.45500000000004|4.631100000000004|6.48|3|0|0.3333333333333333|5|3|2|21|0|0.7943099929061821|0.2738628148097641|2.099591161415777|-1.2111715784270904|1|0|True|1|1
67649|bis(2-fluorophenyl)methanone|O=C(c1ccccc1F)c1ccccc1F|16|218.202|3.195800000000001|17.07|1|0|0.0|2|2|2|16|0|0.7072485841376659|0.2091288853924706|1.539157706117562|-0.9305278823585624|1|0|False|1|1
67650|(2-fluorophenyl)-phenylmethanone|O=C(c1ccccc1)c1ccccc1F|15|200.212|3.056700000000001|17.07|1|0|0.0|2|2|2|15|0|0.6807331407167383|0.2051994439779243|1.3439002028826297|-1.147474551229|1|0|False|1|1
67651|(2-fluorophenyl)-(4-fluorophenyl)methanone|O=C(c1ccc(F)cc1)c1ccccc1F|16|218.202|3.195800000000001|17.07|1|0|0.0|2|2|2|16|0|0.7072485841376659|0.2091288853924706|1.4436838599637165|-1.4226100161328123|1|0|False|1|1
67653|1,4-dibromo-2,3,5,6-tetrafluorobenzene|Fc1c(F)c(Br)c(F)c(F)c1Br|12|307.866|3.768|0.0|0|0|0.0|0|1|1|12|0|0.3887506540776381|0.1801883868507556|2.6825924343258354|-0.4471379571734916|1|0|False|1|1
67654|2,6-dibromo-4-fluorophenol|Oc1c(Br)cc(F)cc1Br|10|269.895|3.0563|20.23|1|1|0.0|0|1|1|10|0|0.7676281627295763|0.1722093932733973|2.1404776506991823|-0.5583367557539101|1|0|False|1|1
67655|N-[2-(trifluoromethyl)phenyl]acetamide|CC(=O)Nc1ccccc1C(F)(F)F|14|203.16299999999995|2.663800000000001|29.1|1|1|0.2222222222222222|1|1|1|14|0|0.7464162986050679|0.1813880727945609|1.6677654089769618|-1.7347632019077717|1|0|False|1|1
67657|(2-amino-5-nitrophenyl)-(2-fluorophenyl)methanone|Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F|19|260.224|2.5471000000000013|86.22999999999999|4|1|0.0|3|2|2|19|0|0.3973956002849326|0.6531347149461301|1.9306314879032165|-1.5580286763165103|1|0|True|1|1
67662|1-[4-(2-fluorophenyl)phenyl]ethanone|CC(=O)c1ccc(-c2ccccc2F)cc1|16|214.239|3.695300000000002|17.07|1|0|0.0714285714285714|2|2|2|16|0|0.6965273702510633|0.2087971832876393|1.4129700138098702|-0.9150087811796248|1|0|False|1|1
67663|(4-fluorophenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc(F)cc1|15|200.212|3.056700000000001|17.07|1|0|0.0|2|2|2|15|0|0.6807331407167383|0.2051994439779243|1.26431057855347|-0.9456598552340664|1|0|False|1|1
67664|(4-fluorophenyl)-(4-methoxyphenyl)methanone|COc1ccc(C(=O)c2ccc(F)cc2)cc1|17|230.238|3.065300000000001|26.3|2|0|0.0714285714285714|3|2|2|17|0|0.7573116380554613|0.3008584023465872|1.35413677414825|-0.8173934809427527|1|0|False|1|1
67665|1-[bromo-(4-fluorophenyl)methyl]-4-fluorobenzene|Fc1ccc(C(Br)c2ccc(F)cc2)cc1|16|283.115|4.449100000000002|0.0|0|0|0.0769230769230769|2|2|2|16|0|0.7142334546916024|0.2782161508922512|1.7733792445791003|-0.5550096019415687|1|0|False|1|1
67667|2-nitro-1-phenylsulfanyl-4-(trifluoromethyl)benzene|O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccccc1|20|299.273|4.764800000000002|43.14|3|0|0.0769230769230769|3|2|2|20|0|0.6056528897212664|0.4511329292895764|2.032423767419409|-1.8541326350451004|1|0|False|1|1
67668|4-chloro-7-(trifluoromethyl)quinoline|FC(F)(F)c1ccc2c(Cl)ccnc2c1|15|231.604|3.907000000000001|12.89|1|0|0.1|0|2|2|15|0|0.6699714569792046|0.1786501670639094|2.0092933439446288|-1.48014842134686|1|0|False|1|1
67671|4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoic acid|COc1ccc(C(=O)CCC(=O)O)cc1F|16|226.203|1.8818|63.60000000000001|3|1|0.2727272727272727|5|1|1|16|0|0.7783917350012667|0.4073246928506678|1.7181831801783858|-0.8312458537847187|1|0|False|1|1
67676|N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide|CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1|15|237.60799999999995|3.3172000000000006|29.1|1|1|0.2222222222222222|1|1|1|15|0|0.7976683988267164|0.1887821189943275|1.7775177341885335|-1.96566017996472|1|0|False|1|1
67677|2-(4-chlorophenoxy)-5-(trifluoromethyl)aniline|Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1|19|287.668|4.7333000000000025|35.25|2|1|0.0769230769230769|2|2|2|19|0|0.8102347107929119|0.3809065620231153|1.8374016062464087|-1.1798279873578683|1|0|False|1|1
67680|3,5-bis(trifluoromethyl)phenol|Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1|15|230.107|3.4298|20.23|1|1|0.25|0|1|1|15|0|0.676673627814639|0.1657235586500917|2.176809232164242|-0.2241250349580732|1|0|False|1|1
67685|N-[4-(trifluoromethyl)phenyl]acetamide|CC(=O)Nc1ccc(C(F)(F)F)cc1|14|203.16299999999995|2.6638|29.1|1|1|0.2222222222222222|1|1|1|14|0|0.7464162986050679|0.1813880727945609|1.5462785066900595|-1.615753775734343|1|0|False|1|1
67686|3,5-dibenzyl-1,3,5-thiadiazinane-2-thione|S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1|21|314.47900000000004|3.937500000000002|6.48|3|0|0.2352941176470588|4|3|2|21|0|0.7883679679365267|0.2714767976330599|2.0957520571567354|-1.075558021365005|1|0|False|1|1
67695|2-[3-(trifluoromethyl)phenyl]acetic acid|O=C(O)Cc1cccc(C(F)(F)F)c1|14|204.147|2.3325000000000005|37.3|1|1|0.2222222222222222|2|1|1|14|0|0.8021801940656957|0.2064536670376478|1.7011832883948408|-1.048351717319857|1|0|False|1|1
67761|1-chloro-4-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]benzene|FC(F)(F)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1|19|305.126|5.687600000000002|0.0|0|0|0.1428571428571428|2|2|2|19|0|0.6685691274353215|0.2845218718548262|2.05058710920499|-0.6132050123650052|0|0|False|1|1
67762|[(3aR,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol|CC1(C)OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1|22|307.31000000000006|-0.1817000000000001|117.54|9|2|0.6153846153846154|2|4|2|22|8|0.7841671694605126|0.3823687547058752|3.802630708103626|0.9820944357468544|1|0|False|1|1
67763|N-[2-(diethylamino)-2-oxoethyl]-3,4,5-trimethoxybenzamide|CCN(CC)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1|23|324.37700000000007|1.3105999999999998|77.10000000000001|5|1|0.5|8|1|1|23|0|0.7800410258965664|0.5318453872590918|1.9831085074651504|-1.0207368097710392|1|0|False|1|1
67771|N-carbamoyl-4-[(2-methylhydrazinyl)methyl]benzamide;hydrobromide|CNNCc1ccc(C(=O)NC(N)=O)cc1|16|222.248|-0.2808999999999995|96.25|4|4|0.2|4|1|1|16|0|0.5266766851696689|0.3112848624830286|2.1517624613623187|-1.1124962700773935|1|0|False|1|1
67772|N-carbamoyl-4-[(2-methylhydrazinyl)methyl]benzamide|CNNCc1ccc(C(=O)NC(N)=O)cc1|16|222.248|-0.2808999999999995|96.25|4|4|0.2|4|1|1|16|0|0.5266766851696689|0.3112848624830286|2.1517624613623187|-1.1124962700773935|1|0|False|1|1
67778|1-fluoro-2-nitro-4-(trifluoromethyl)benzene|O=[N+]([O-])c1cc(C(F)(F)F)ccc1F|14|209.098|2.7527|43.14|2|0|0.1428571428571428|1|1|1|14|0|0.4050950263653629|0.2025861602990973|1.9504421241536765|-2.139324719388857|1|0|False|1|1
67787|1-nitro-3-(trifluoromethylsulfanyl)benzene|O=[N+]([O-])c1cccc(SC(F)(F)F)c1|14|223.17499999999995|3.2067000000000005|43.14|3|0|0.1428571428571428|2|1|1|14|0|0.4389240986567317|0.2713935149045846|2.254228610640164|-1.943977560910572|1|0|False|1|1
67788|1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]urea|O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1|26|417.136|6.6750000000000025|41.13|1|2|0.1333333333333333|2|2|2|26|0|0.5265798248956094|0.3727995246861512|2.111828151671018|-1.2757975415435383|0|0|False|1|1
67842|1-fluoro-4-(4-fluorophenyl)sulfonylbenzene|O=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1|17|254.257|2.797600000000001|34.14|2|0|0.0|2|2|2|17|0|0.7721527187023283|0.3034642953044172|1.5018024001247596|-1.2538095687307058|1|0|False|1|1
67846|3,3-bis(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one|O=C1OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21|28|821.912|5.978500000000004|66.76|4|2|0.05|2|4|3|28|0|0.2471195251494317|0.5959871970874169|3.242788963244081|0.2467619751146642|0|1|False|1|1
67851|2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene|O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1|17|270.54999999999995|3.1752|86.28|4|0|0.1428571428571428|2|1|1|17|0|0.6098084004242358|0.3648947350776193|2.469300571107105|-1.4717200601570002|1|0|False|1|1
67852|4-bromo-3-(trifluoromethyl)aniline|Nc1ccc(Br)c(C(F)(F)F)c1|12|240.022|3.0501000000000005|26.02|1|1|0.1428571428571428|0|1|1|12|0|0.6926203783770994|0.176416268345375|2.143886474559203|-1.1106195752071495|1|0|False|1|1
67857|2-methyl-5-(trifluoromethyl)-1,3-benzothiazole|Cc1nc2cc(C(F)(F)F)ccc2s1|14|217.215|3.623520000000001|12.89|2|0|0.2222222222222222|0|2|2|14|0|0.6563013717897688|0.2108384002219104|2.082661962210357|-2.448582663720708|1|0|False|1|1
67858|10-fluoro-1-phenyldecan-1-one|O=C(CCCCCCCCCF)c1ccccc1|18|250.357|4.9596000000000044|17.07|1|0|0.5625|10|1|1|18|0|0.4234878798796256|0.1386498122978026|1.8155148342759373|-0.3110541827181667|1|0|False|1|1
67865|2-nitro-4-(trifluoromethyl)aniline|Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]|14|206.123|2.1958|69.16|3|1|0.1428571428571428|1|1|1|14|0|0.4346278950901388|0.3232280233546049|2.057715201076753|-1.817065298390693|1|0|False|1|1
67866|1-fluoro-3-(trichloromethyl)benzene|Fc1cccc(C(Cl)(Cl)Cl)c1|11|213.466|3.652400000000001|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.5771702216935128|0.1629338770572375|2.232031105528|-1.2876392405301909|1|0|False|1|1
67868|1-iodo-3-(trifluoromethyl)benzene|FC(F)(F)c1cccc(I)c1|11|272.00699999999995|3.3100000000000005|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.6354542220579911|0.1733754898367628|1.988233758047894|-1.8629521515711005|1|0|False|1|1
67869|2-amino-4-(trifluoromethyl)benzoic acid|Nc1cc(C(F)(F)F)ccc1C(=O)O|14|205.135|1.9858|63.32000000000001|2|2|0.125|1|1|1|14|0|0.6887825837677778|0.2632920835070831|1.951353662615216|-0.7974967432198213|1|0|False|1|1
67870|N-methyl-N-[[3-(trifluoromethyl)phenyl]diazenyl]methanamine|CN(C)N=Nc1cccc(C(F)(F)F)c1|15|217.194|3.2657000000000016|27.96|2|0|0.3333333333333333|2|1|1|15|0|0.5515393370677351|0.1976194735358284|2.5374592726500715|-1.5855328491323937|1|0|True|1|1
67871|1-fluoro-4-(trichloromethyl)benzene|Fc1ccc(C(Cl)(Cl)Cl)cc1|11|213.46600000000004|3.652400000000001|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.5771702216935128|0.1629338770572375|2.0768348190558505|-1.1021290653065543|1|0|False|1|1
67872|1-bromo-4-(trifluoromethyl)benzene|FC(F)(F)c1ccc(Br)cc1|11|225.007|3.467900000000001|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.63359161449001|0.1648194303580249|1.5906629357667263|-1.3464250988280086|1|0|False|1|1
67929|[fluoro(diphenyl)methyl]benzene|FC(c1ccccc1)(c1ccccc1)c1ccccc1|20|262.327|4.948000000000004|0.0|0|0|0.0526315789473684|3|3|3|20|0|0.5858873382085871|0.3233271639138536|1.610525188831506|-0.374898755887055|1|0|False|1|1
67930|cyclopropyl-bis(4-fluorophenyl)methanol|OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CC1|19|260.283|3.610700000000002|20.23|1|1|0.25|3|3|2|19|0|0.893422942108595|0.2926379499380304|1.9662132396057943|-0.5249826052735683|1|0|False|1|1
67944|1,3-benzothiazole-2-sulfonamide|NS(=O)(=O)c1nc2ccccc2s1|13|214.271|0.9437|73.05000000000001|4|1|0.0|1|2|2|13|0|0.7674983445219781|0.5239530781036112|2.101958980778056|-1.968115443059808|1|0|False|1|1
67945|1,4-bis(trifluoromethyl)benzene|FC(F)(F)c1ccc(C(F)(F)F)cc1|14|214.108|3.7242000000000006|0.0|0|0|0.25|0|1|1|14|0|0.5770338551587822|0.1633220751309884|1.5627607002035226|-0.7722099435298642|1|0|False|1|1
67948|10-(10-oxoanthracen-9-ylidene)anthracen-9-one|O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3ccccc32)c2ccccc21|30|384.4340000000001|5.782800000000004|34.14|2|0|0.0|0|6|4|30|0|0.3324890681208617|0.3021476806040312|1.666207802840045|0.09400320304|0|0|False|1|1
67949|1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene|Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F|22|334.112|4.7446|0.0|0|0|0.0|1|2|2|22|0|0.4012870705465576|0.2736474178608594|2.015747451299457|-0.2356758466859499|1|0|False|1|1
67950|10-fluoro-12-methylbenzo[a]acridine|Cc1c2cc(F)ccc2nc2ccc3ccccc3c12|20|261.29900000000004|4.9887200000000025|12.89|1|0|0.0555555555555555|0|4|4|20|0|0.3208393406648112|0.1799726279641584|1.9838269359749925|-0.76131559052966|1|0|False|1|1
67952|4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide|O=C(Nc1ccccc1)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O|33|469.85000000000014|7.885300000000003|74.05|4|2|0.0416666666666666|4|4|4|33|0|0.2981176984941712|0.7904357917282122|2.524944271204569|-1.1417672611697005|0|1|True|1|1
67954|4-(inden-1-ylidenemethyl)-N,N-dimethylaniline|CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1|19|247.341|4.320000000000004|3.24|1|0|0.1111111111111111|2|3|2|19|0|0.7635800443357872|0.2974849901104002|2.182671041426616|-0.2914314191225316|1|0|True|1|1
67957|1-iodo-2-(trifluoromethyl)benzene|FC(F)(F)c1ccccc1I|11|272.00699999999995|3.3100000000000005|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.6354542220579911|0.1733754898367628|2.131603519321104|-1.2722570467382817|1|0|False|1|1
67959|4-bromo-1-chloro-2-(trifluoromethyl)benzene|FC(F)(F)c1cc(Br)ccc1Cl|12|259.452|4.121300000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.6572360200331485|0.1712640117260591|1.8693440427974155|-1.718089664384008|1|0|False|1|1
67960|4-bromo-2-(trifluoromethyl)aniline|Nc1ccc(Br)cc1C(F)(F)F|12|240.022|3.0501000000000005|26.02|1|1|0.1428571428571428|0|1|1|12|0|0.6926203783770994|0.176416268345375|2.0799797748073416|-1.1395705676410663|1|0|False|1|1
67978|4-N-(2-phenylethyl)pyridine-3,4-diamine|Nc1cnccc1NCCc1ccccc1|16|213.284|2.3184000000000005|50.94|3|2|0.1538461538461538|4|2|2|16|0|0.8190805947309473|0.539863642802121|1.8277016668376933|-0.9669462463745124|1|0|False|1|1
67988|2-bromo-1-chloro-4-(trifluoromethyl)benzene|FC(F)(F)c1ccc(Cl)c(Br)c1|12|259.45199999999994|4.121300000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.6572360200331485|0.1712640117260591|1.978411536593942|-1.7498859249043408|1|0|False|1|1
67989|2-bromo-5-(trifluoromethyl)aniline|Nc1cc(C(F)(F)F)ccc1Br|12|240.022|3.0501000000000005|26.02|1|1|0.1428571428571428|0|1|1|12|0|0.6926203783770994|0.176416268345375|2.076299377785009|-1.2527109734763162|1|0|False|1|1
67992|3-fluorosulfonylbenzoic acid|O=C(O)c1cccc(S(=O)(=O)F)c1|13|204.178|1.043|71.44|3|1|0.0|2|1|1|13|0|0.7304413270789272|0.3399352056081233|1.927008075800682|-0.4366309114069922|1|0|False|1|1
67993|1-iodo-4-(trifluoromethyl)benzene|FC(F)(F)c1ccc(I)cc1|11|272.007|3.3100000000000005|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.6354542220579911|0.1733754898367628|1.845685216933836|-1.797880977898373|1|0|False|1|1
67998|4-fluorosulfonylbenzoic acid|O=C(O)c1ccc(S(=O)(=O)F)cc1|13|204.178|1.043|71.44|3|1|0.0|2|1|1|13|0|0.7304413270789272|0.3399352056081233|1.844696763583487|0.0324742130326155|1|0|False|1|1
68012|1,1,1-trifluoro-N-phenylmethanesulfonamide|O=S(=O)(Nc1ccccc1)C(F)(F)F|14|225.191|1.9481|46.17|2|1|0.1428571428571428|2|1|1|14|0|0.8356266024115431|0.2656271478466367|1.8733134339249864|-1.1274136282967142|1|0|False|1|1
68013|4-(trifluoromethoxy)benzamide|NC(=O)c1ccc(OC(F)(F)F)cc1|14|205.135|1.6841000000000002|52.32000000000001|2|1|0.125|2|1|1|14|0|0.7980446893331963|0.2672835925440849|1.7089446189561706|-1.207689649998607|1|0|False|1|1
68049|1,2,2,2-tetraphenylethanone|O=C(c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1|27|348.44500000000005|5.903900000000005|17.07|1|0|0.0384615384615384|5|4|4|27|0|0.3238661601560936|0.2731014219325289|1.77638220552625|-0.2126159324067407|0|0|False|1|1
68050|tris[4-(dimethylamino)phenyl]methanol|CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1|29|389.54300000000006|4.168800000000004|29.950000000000003|4|1|0.28|6|3|3|29|0|0.6411281277327769|0.7424650068576967|2.01452690941505|-0.3380726891905483|1|0|True|1|1
68055|N,N-dichlorobenzenesulfonamide|O=S(=O)(c1ccccc1)N(Cl)Cl|12|226.084|1.9849|37.38|2|0|0.0|2|1|1|12|0|0.7227947125420036|0.2110258539264694|2.249130503715529|-1.1850477565981667|1|0|False|1|1
68056|N,N-dichloro-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)N(Cl)Cl)cc1|13|240.111|2.2933200000000005|37.38|2|0|0.1428571428571428|2|1|1|13|0|0.7434958753495897|0.2151184021507493|2.2626184830405016|-1.2433741791686768|1|0|False|1|1
68060|4,11-dimethoxy-5-methyl-[1,3]dioxolo[4,5-b]acridin-10-one|COc1c2c(c(OC)c3c1c(=O)c1ccccc1n3C)OCO2|23|313.3090000000001|2.4376|58.92|6|0|0.2352941176470588|2|4|3|23|0|0.6801623475505676|0.5587932100827249|2.6210363410211706|0.7247995564151782|1|0|False|1|1
68061|5,7,8-trimethoxy-9-methylfuro[2,3-b]quinolin-4-one|COc1cc(OC)c2c(=O)c3ccoc3n(C)c2c1OC|21|289.28700000000003|2.3105|62.83|6|0|0.2666666666666666|3|3|3|21|0|0.7400863995916821|0.5940066746752216|2.72632584854888|1.3964349185697569|1|0|False|1|1
68063|anthracene-1,4,9,10-tetrol|Oc1ccc(O)c2c(O)c3ccccc3c(O)c12|18|242.23|2.8154000000000017|80.92|4|4|0.0|0|3|3|18|0|0.3607164744476446|0.4180057253339774|2.2434805241027203|0.6542897766967833|1|0|False|1|1
68064|4,11-dimethoxy-5H-[1,3]dioxolo[4,5-b]acridin-10-one|COc1c2c(c(OC)c3c(=O)c4ccccc4[nH]c13)OCO2|22|299.2820000000001|2.427199999999999|69.78|5|1|0.1875|2|4|3|22|0|0.7359363886608988|0.7188935090848162|2.6330398407032405|0.6660257092370999|1|0|False|1|1
68068|2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one|O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1|30|384.47800000000007|6.7911000000000055|17.07|1|0|0.0|4|5|4|30|0|0.3784394878539752|0.2729180284209119|1.579210475091413|0.0377943917722|0|0|False|1|1
68071|(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one|O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21|19|256.257|2.804300000000002|66.76|4|2|0.1333333333333333|1|3|2|19|2|0.8229096892671589|0.5679382490668029|2.6769417580336192|1.6509172006920003|1|0|False|1|1
68077|5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one|COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1|27|372.3730000000001|3.503000000000003|76.36000000000001|7|0|0.25|6|3|3|27|0|0.655288833027249|0.6407582118223615|2.3742250387610984|0.8311929957101076|1|0|False|1|1
68078|4-(4-aminonaphthalen-1-yl)naphthalen-1-amine|Nc1ccc(-c2ccc(N)c3ccccc23)c2ccccc12|22|284.362|4.8244000000000025|52.04|2|2|0.0|1|4|4|22|0|0.4920546727273306|0.3854583080098533|1.754837339208379|-0.0173117081249818|1|0|False|1|1
68079|4,9-dimethoxyfuro[3,2-g]chromen-7-one|COc1c2ccoc2c(OC)c2oc(=O)ccc12|18|246.218|2.556400000000001|61.81|5|0|0.1538461538461538|2|3|3|18|0|0.6500843101672217|0.5615477210406593|2.561060674860693|1.2476253681526055|1|0|False|1|1
68080|9-fluoro-7-methylbenzo[c]acridine|Cc1c2cc(F)ccc2nc2c1ccc1ccccc12|20|261.29900000000004|4.988720000000003|12.89|1|0|0.0555555555555555|0|4|4|20|0|0.3208393406648112|0.1799726279641584|1.9730269359749928|-0.8578659116130998|1|0|False|1|1
68081|4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one|CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12|20|270.284|3.8842000000000025|52.580000000000005|4|0|0.1875|3|3|3|20|0|0.5349772470774251|0.5859944308087883|2.674011341950141|1.4273954975426446|1|0|False|1|1
68082|5-methoxyfuro[2,3-h]chromen-2-one|COc1cc2occc2c2oc(=O)ccc12|16|216.192|2.5478000000000005|52.580000000000005|4|0|0.0833333333333333|1|3|3|16|0|0.5863590335117103|0.4729187073304869|2.414333425181109|1.2614497483535123|1|0|False|1|1
68083|furo[3,2-g]chromene-4,7,9-trione|O=C1c2ccoc2C(=O)c2oc(=O)ccc21|16|216.148|1.0082|77.49000000000001|5|0|0.0|0|3|2|16|0|0.5599225851755119|0.4386175727520655|2.928966936886793|1.2107536578515814|1|0|True|1|1
68084|1,7-dimethylphenanthrene|Cc1ccc2c(ccc3c(C)cccc32)c1|16|206.288|4.609840000000004|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.6501431241777649|-0.3330100690327001|1|0|False|1|1
68086|1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethanone|COc1c(C(C)=O)c(O)c(OC)c2occc12|17|236.223|2.3582|68.9|5|1|0.25|3|2|2|17|0|0.8282378443726348|0.6585769009554351|2.54693213368002|1.5109798653633764|1|0|False|1|1
68088|2,3,5,6-tetrachloro-4-methoxyphenol|COc1c(Cl)c(Cl)c(O)c(Cl)c1Cl|13|261.919|4.014400000000001|29.46|2|1|0.1428571428571428|1|1|1|13|0|0.774298060873063|0.2332183372073649|2.5416509388200144|0.5282175286862539|1|0|False|1|1
68090|3,5-diamino-2-[(4-sulfamoylphenyl)diazenyl]benzoic acid|Nc1cc(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(C(=O)O)c1|23|335.3450000000001|1.6120000000000003|174.21999999999997|7|4|0.0|4|2|2|23|0|0.4872172177964333|0.3609701109334373|2.668493122849764|-0.949709532946426|0|0|True|1|1
68093|2,3-diacetyloxybenzoic acid|CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O|17|238.195|1.2354|89.9|5|1|0.1818181818181818|3|1|1|17|0|0.628862151743911|0.4562384131104559|2.026475812609787|0.421396403809453|1|0|False|1|1
68104|1-fluoro-2-(trichloromethyl)benzene|Fc1ccccc1C(Cl)(Cl)Cl|11|213.466|3.652400000000001|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.5771702216935128|0.1629338770572375|2.250308028604921|-1.301826800565009|1|0|False|1|1
68106|8-amino-4-hydroxynaphthalene-2-sulfonic acid|Nc1cccc2c(O)cc(S(=O)(=O)O)cc12|16|239.252|1.3743|100.62|4|3|0.0|1|2|2|16|0|0.5151597788599056|0.4848466204343898|2.229618242790192|-0.0701924174243749|1|0|False|1|1
68111|1,8-dihydroxy-3-methyl-10H-anthracen-9-one|Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O|18|240.258|2.541420000000001|57.53|3|2|0.1333333333333333|0|3|2|18|0|0.6345169995345433|0.4486916916828273|2.3845468106073007|1.0362866681472556|1|0|False|1|1
68112|5-hydroxy-2-phenylchromen-4-one|O=c1cc(-c2ccccc2)oc2cccc(O)c12|18|238.242|3.1656000000000017|50.44|3|1|0.0|1|3|3|18|0|0.7079980475353629|0.4946000152130942|1.9313911656368847|0.8954811038160942|1|0|False|1|1
68115|1,2-dipyridin-2-ylethane-1,2-dione|O=C(C(=O)c1ccccn1)c1ccccn1|16|212.208|1.5422|59.92|4|0|0.0|3|2|2|16|0|0.5716123061984464|0.5030962403174273|2.104381251268064|-0.6718709210721251|1|0|True|1|1
68122|N-benzyl-N-(2-pyrrolidin-1-ylethyl)aniline|c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1|21|280.415|3.7890000000000033|6.48|2|0|0.3684210526315789|6|3|2|21|0|0.7941033491356195|0.2206820786315824|1.7569535105420595|-1.3154166485084855|1|0|False|1|1
68123|2,4-dipyridin-3-ylpyridine|c1cncc(-c2ccnc(-c3cccnc3)c2)c1|18|233.27400000000003|3.2056000000000013|38.67|3|0|0.0|2|3|3|18|0|0.6818492617177718|0.4139446601498551|1.9384359388124288|-0.9930274419400056|1|0|False|1|1
68124|7-aminonaphthalene-2-sulfonic acid|Nc1ccc2ccc(S(=O)(=O)O)cc2c1|15|223.253|1.6687|80.39|3|2|0.0|1|2|2|15|0|0.5688803218109532|0.468304633995934|1.951747377715737|-0.5675754585556133|1|0|False|1|1
68127|4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3,4-diamine|COc1ccc(CCNc2ccncc2N)cc1OC|20|273.33600000000007|2.3356000000000003|69.4|5|2|0.2666666666666666|6|2|2|20|0|0.8450768589275952|0.7568160256558024|1.9816477791971057|-0.6415317364128652|1|0|False|1|1
68142|5-heptylbenzene-1,3-diol|CCCCCCCc1cc(O)cc(O)c1|15|208.301|3.610700000000002|40.46|2|2|0.5384615384615384|6|1|1|15|0|0.7009800156349495|0.3055736315204015|1.949226525397324|0.8729183004792067|1|0|False|1|1
68146|3-pentadecylphenol|CCCCCCCCCCCCCCCc1cccc(O)c1|22|304.518|7.025900000000008|20.23|1|1|0.7142857142857143|14|1|1|22|0|0.3658319038032775|0.1730901176993609|1.8188029244944488|0.3697772926535501|0|0|False|1|1
68183|3,3-bis(4-aminophenyl)-2-benzofuran-1-one|Nc1ccc(C2(c3ccc(N)cc3)OC(=O)c3ccccc32)cc1|24|316.36|3.3133000000000017|78.34|4|2|0.05|2|4|3|24|0|0.5614064941331356|0.7234599721502979|2.3416562153612563|0.1855017734868125|1|0|True|1|1
68186|8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one|O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2|28|383.4670000000001|3.023100000000001|44.81|4|1|0.4090909090909091|6|4|2|28|0|0.7791989010413751|0.7405474555896147|2.73444588762705|-0.9826782779855002|1|0|False|1|1
68193|4-hydroxy-3,5-diiodobenzenesulfonic acid|O=S(=O)(O)c1cc(I)c(O)c(I)c1|13|425.969|1.8481|74.60000000000001|3|2|0.0|1|1|1|13|0|0.531590874903535|0.4021302425868378|2.700256533225609|-0.2518751652403846|1|0|False|1|1
68194|4-amino-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide|Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1|17|269.351|1.83452|85.08|5|2|0.1|3|2|2|17|0|0.8324588382757651|0.6865281816474004|2.038007334704714|-2.2971512372844995|1|0|False|1|1
68195|4-amino-N-[4-(dimethylsulfamoyl)phenyl]benzenesulfonamide|CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1|23|355.4410000000001|1.3199|109.57|5|2|0.1428571428571428|5|2|2|23|0|0.7862187888845257|0.769385726880335|1.882451435504852|-1.6813453214522822|1|0|False|1|1
68204|naphthalene-1,8-dicarboxylic acid|O=C(O)c1cccc2cccc(C(=O)O)c12|16|216.192|2.2362|74.6|2|2|0.0|2|2|2|16|0|0.8067060229560106|0.4112111272496148|1.723607915907774|-0.0300106787089562|1|0|False|1|1
68205|2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid|O=C(O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21|25|334.32700000000006|4.081900000000002|86.99000000000001|4|3|0.05|2|4|3|25|0|0.5140014189608999|0.6650590957334223|2.3286618537281054|0.3307790772559281|1|0|False|1|1
68206|disodium;4-[1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate|O=C1OC(c2ccc([O-])cc2)(c2ccc([O-])cc2)c2ccccc21|24|316.312|2.2961|72.42|4|0|0.05|2|4|3|24|0|0.6800720592523395|0.5924919505014651|3.321574610010085|0.15315494608805|1|0|False|1|1
68207|5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine;bromide|C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21|23|300.38500000000005|3.648900000000001|55.92|2|2|0.05|1|4|4|23|0|0.3201546712371568|0.3977965222332867|2.4597873254213862|0.1865600288620696|1|0|True|1|1
68208|5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine|C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21|23|300.38500000000005|3.648900000000001|55.92|2|2|0.05|1|4|4|23|0|0.3201546712371568|0.3977965222332867|2.4597873254213862|0.1865600288620696|1|0|True|1|1
68209|3,4-dimethoxyphthalic acid|COc1ccc(C(=O)O)c(C(=O)O)c1OC|16|226.184|1.1002|93.06|4|2|0.2|4|1|1|16|0|0.7979962001848625|0.4606738612332945|1.8734023215021784|0.4577096069332125|1|0|False|1|1
68210|6-formyl-2,3-dimethoxybenzoic acid|COc1ccc(C=O)c(C(=O)O)c1OC|15|210.185|1.2145|72.83000000000001|4|1|0.2|4|1|1|15|0|0.7560220877038113|0.4543674140001961|2.0682235034193006|0.5271664026922134|1|0|False|1|1
68212|3,5-diiodo-1-methyl-4-oxopyridine-2,6-dicarboxylic acid|Cn1c(C(=O)O)c(I)c(=O)c(I)c1C(=O)O|16|448.9380000000001|0.9909|96.6|4|2|0.125|2|1|1|16|0|0.6576135898253488|0.4882163054486222|3.23161078304064|-0.2368993365194124|1|0|False|1|1
68213|(3,4-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone|O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O|19|262.217|1.4456000000000009|118.22|6|5|0.0|2|2|2|19|0|0.4126195890136483|0.2912913193861045|2.3007665905833417|0.9247556424325472|1|0|True|1|1
68214|2-(N-[acetyl(methyl)amino]anilino)-N,N-dimethyl-2-oxoacetamide|CC(=O)N(C)N(C(=O)C(=O)N(C)C)c1ccccc1|19|263.297|0.5011000000000001|60.93000000000001|3|0|0.3076923076923077|1|1|1|19|0|0.547378475764482|0.2737463254400735|2.674009866601441|-0.474256149963621|1|0|False|1|1
68215|2-phenylisoindole-1,3-dione|O=C1c2ccccc2C(=O)N1c1ccccc1|17|223.231|2.4872000000000005|37.38|2|0|0.0|1|3|2|17|0|0.696344832891931|0.278917794095962|1.4887522961262718|-0.9680600033541176|1|0|False|1|1
68216|5-[bis(2-chloroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione|Cc1[nH]c(=O)[nH]c(=O)c1N(CCCl)CCCl|16|266.128|0.6556200000000001|68.96|3|2|0.5555555555555556|5|1|1|16|0|0.7689285847207569|0.423629346186488|2.987521283935095|-0.7653600799320938|1|0|False|1|1
68221|8,16-dimethoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,7,9,11(15)-hexaene|COc1c2ccoc2nc2c(OC)c3c(cc12)OCO3|20|273.244|2.7269000000000005|62.95000000000002|6|0|0.2142857142857142|2|4|3|20|0|0.7150183629602055|0.5431893384963083|2.9096046548078824|1.2459554114034896|1|0|False|1|1
68222|4,6,8-trimethoxyfuro[2,3-b]quinoline|COc1cc(OC)c2nc3occc3c(OC)c2c1|19|259.261|3.006800000000001|53.72|5|0|0.2142857142857142|3|3|3|19|0|0.7233029923217835|0.6005570230555642|2.521592533268107|0.8105971777348474|1|0|False|1|1
68223|N,N-dimethyl-2-phenothiazin-10-ylethanamine|CN(C)CCN1c2ccccc2Sc2ccccc21|19|270.401|3.850900000000003|6.48|3|0|0.25|3|3|2|19|0|0.8361784165829083|0.2456073599902716|2.0247468456224187|-1.1089016565696266|1|0|True|1|1
68224|2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one|O=C1C(=C2Sc3ccccc3C2=O)Sc2ccccc21|20|296.372|4.175200000000002|34.14|4|0|0.0|0|4|2|20|0|0.6831473746621161|0.4063966718079344|2.503083965152712|-0.43742994226975|1|0|True|1|1
68226|9,10-dibromoanthracene|Brc1c2ccccc2c(Br)c2ccccc12|16|336.02600000000007|5.518000000000002|0.0|0|0|0.0|0|3|3|16|0|0.4744893513295865|0.2881284868953043|1.807974599102451|-0.0633761208542437|0|0|False|1|1
68227|1-(3-methylbutyl)-4-[[1-(3-methylbutyl)quinolin-1-ium-4-yl]methylidene]quinoline;iodide|CC(C)CCN1C=CC(=Cc2cc[n+](CCC(C)C)c3ccccc23)c2ccccc21|31|411.6130000000001|7.093800000000008|7.12|1|0|0.3448275862068966|7|4|3|31|0|0.3763022722418315|0.2484607053888505|3.0470286819947923|-0.0261200218369419|0|0|False|1|1
68228|1-(3-methylbutyl)-4-[[1-(3-methylbutyl)quinolin-1-ium-4-yl]methylidene]quinoline|CC(C)CCN1C=CC(=Cc2cc[n+](CCC(C)C)c3ccccc23)c2ccccc21|31|411.6130000000001|7.093800000000008|7.12|1|0|0.3448275862068966|7|4|3|31|0|0.3763022722418315|0.2484607053888505|3.0470286819947923|-0.0261200218369419|0|0|False|1|1
68229|8,8-dimethylpyrano[2,3-f]chromen-2-one|CC1(C)C=Cc2c(ccc3ccc(=O)oc23)O1|17|228.247|2.9772000000000007|39.44|3|0|0.2142857142857142|0|3|2|17|0|0.6505833351702568|0.335594791370788|2.7499502356867094|2.373911919052724|1|0|False|1|1
68230|2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one|CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1|17|227.263|2.7123|42.09|2|1|0.2142857142857142|0|3|2|17|0|0.7514759209932652|0.3309684304798936|2.617053120302094|1.742589398342071|1|0|False|1|1
68232|8-methoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,7,9,11(15)-hexaene|COc1c2cc3c(cc2nc2occc12)OCO3|18|243.218|2.718300000000001|53.72000000000001|5|0|0.1538461538461538|1|4|3|18|0|0.6573224965357671|0.5077064646527217|2.6382470660499706|0.799038092916989|1|0|False|1|1
68233|N-benzyl-1,1-bis(4-methoxyphenyl)methanimine|COc1ccc(C(=NCc2ccccc2)c2ccc(OC)cc2)cc1|25|331.4150000000001|4.741400000000004|30.82|3|0|0.1363636363636363|6|3|3|25|0|0.6108022516677875|0.5131026190263017|1.8700487071987693|-0.320022695922236|1|0|False|1|1
68234|2-(3-carboxy-4-hydroxyphenyl)quinoline-4-carboxylic acid|O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1O|23|309.27700000000004|3.0038000000000014|107.72|4|3|0.0|3|3|3|23|0|0.6861240297650141|0.6720150050619228|1.916470542204604|-0.5420032487310261|1|0|False|1|1
68235|2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxyquinoline|COc1ccc(CCc2cc(OC)c3ccccc3n2)cc1OC|24|323.39200000000005|4.0458000000000025|40.58|4|0|0.25|6|3|3|24|0|0.6861323812634934|0.63290292922768|1.9055244427860032|-0.1567483435566416|1|0|False|1|1
68244|2,4,8,10-tetrachloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one|COc1c(Cl)c(C)c2c(c1Cl)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2|25|424.06300000000016|5.956140000000003|64.99000000000001|5|1|0.1875|1|3|2|25|0|0.4525994598568904|0.677607459794453|3.292659627785034|1.5232688674387356|0|0|False|1|1
68245|2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride|Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1|22|303.24600000000004|2.6145|132.68|6|6|0.0|1|3|3|22|0|0.3005071373309243|0.2622798932131744|3.188617203340603|1.714065475378686|0|0|True|1|1
68246|3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-7-one|O=c1cc2oc(-c3cc(O)c(O)c(O)c3)c(O)cc-2c(O)c1|22|302.23800000000006|1.9396|131.36|7|5|0.0|1|3|1|22|0|0.4338978654492193|0.1739271888880737|3.0298872033406035|1.252345561575532|1|0|True|1|1
68247|2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol;chloride|Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1|21|287.247|2.908900000000001|112.45|5|5|0.0|1|3|3|21|0|0.3472874946451991|0.3391541030189496|3.0379096681775266|1.7452810094501472|1|0|True|1|1
68248|2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-7-one|O=c1cc2oc(-c3ccc(O)c(O)c3)c(O)cc-2c(O)c1|21|286.23900000000003|2.234|111.13|6|4|0.0|1|3|1|21|0|0.5104051200625301|0.2701071962263472|2.8473674931112143|1.1666371327992238|1|0|True|1|1
68260|1-methyl-4-[1-(4-methylphenyl)ethyl]benzene|Cc1ccc(C(C)c2ccc(C)cc2)cc1|16|210.32|4.455240000000003|0.0|0|0|0.25|2|2|2|16|0|0.6863881853669834|0.257735450319968|1.531834114560782|-0.1582904859783999|1|0|False|1|1
68268|5-(3,5-dihydroxyphenyl)benzene-1,3-diol|Oc1cc(O)cc(-c2cc(O)cc(O)c2)c1|16|218.208|2.176|80.92|4|4|0.0|1|2|2|16|0|0.5909802894343194|0.3839250337628352|2.0129278355252573|0.5212484727681187|1|0|False|1|1
68269|N'-benzyl-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine|CN(C)CCN(Cc1ccccc1)c1ncccn1|19|256.353|2.0447999999999995|32.260000000000005|4|0|0.3333333333333333|6|2|2|19|0|0.7915186927488758|0.4978637330142606|2.099717474993048|-1.1104753501024682|1|0|False|1|1
68274|N'-anilino-N-phenyliminobenzenecarboximidamide|c1ccc(N=NC(=NNc2ccccc2)c2ccccc2)cc1|23|300.36500000000007|5.244200000000003|49.11|3|1|0.0|4|3|3|23|0|0.3042669033905328|0.6450487697460519|2.142342448559118|-0.7977744311337432|0|0|True|1|1
68275|dimethyl-[7-(methylamino)phenothiazin-3-ylidene]azanium;chloride|CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1|19|270.38100000000003|2.474600000000001|27.93|3|1|0.2|1|3|1|19|0|0.5432837349487412|0.2826460266439408|2.7424438153193886|-1.3674885443280476|1|0|False|1|1
68276|dimethyl-[7-(methylamino)phenothiazin-3-ylidene]azanium|CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1|19|270.38100000000003|2.474600000000001|27.93|3|1|0.2|1|3|1|19|0|0.5432837349487412|0.2826460266439408|2.7424438153193886|-1.3674885443280476|1|0|False|1|1
68278|7-methyliminophenothiazin-3-amine|CN=c1ccc2nc3ccc(N)cc3sc-2c1|17|241.319|2.5138|51.27|4|1|0.0769230769230769|0|3|1|17|0|0.4854270657902207|0.3552086416618938|2.821405043379018|-1.3885283198171767|1|0|False|1|1
68280|4-(4-anilinophenyl)-N-phenylaniline|c1ccc(Nc2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1|26|336.43800000000005|6.840800000000004|24.06|2|2|0.0|5|4|4|26|0|0.4166699835296968|0.4176782080201835|1.244182066703548|-0.447837058166273|0|0|False|1|1
68281|1,3-di(quinolin-6-yl)urea|O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1|24|314.34800000000007|4.427000000000002|66.91|3|2|0.0|2|4|4|24|0|0.5750540701699329|0.5485852518878559|1.8966412546942435|-1.1703130235803545|1|0|False|1|1
68283|N-naphthalen-2-ylnaphthalen-2-amine|c1ccc2cc(Nc3ccc4ccccc4c3)ccc2c1|21|269.34700000000004|5.736600000000004|12.03|1|1|0.0|2|4|4|21|0|0.4892398749329185|0.2383065031394772|1.4920909519803305|-0.5077242971327428|0|0|False|1|1
68303|2-bromo-1-(4-chlorophenyl)ethanone|O=C(CBr)c1ccc(Cl)cc1|11|233.492|2.917600000000001|17.07|1|0|0.125|2|1|1|11|0|0.566950285185194|0.1499288635805487|1.7055818747587672|-1.005308824108909|1|0|False|1|1
68304|1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride|CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1|21|289.4189999999999|3.924200000000004|29.54|3|0|0.6111111111111112|8|2|1|21|0|0.5363384776583598|0.3017750251485158|1.764203267342637|-1.0084827743843758|1|0|False|1|1
68310|(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid|CC(=O)NC(Cc1ccc(O)cc1)C(=O)O|16|223.228|0.5239999999999998|86.63000000000001|3|3|0.2727272727272727|4|1|1|16|2|0.6942784889376881|0.3564981304291326|2.143971403154991|0.3060159634728313|1|0|False|1|1
68349|4-[4-(4-aminophenyl)sulfonylanilino]-4-oxobutanoic acid;2-(2-hydroxyethylamino)ethanol|Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1|24|348.38000000000005|1.9049000000000005|126.56|5|3|0.125|6|2|2|24|0|0.6844347190150561|0.6772349166970909|1.875964272521488|-1.022128356614154|1|0|False|1|1
68350|4-[4-(4-aminophenyl)sulfonylanilino]-4-oxobutanoic acid|Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1|24|348.38000000000005|1.9049000000000005|126.56|5|3|0.125|6|2|2|24|0|0.6844347190150561|0.6772349166970909|1.875964272521488|-1.022128356614154|1|0|False|1|1
68351|4-amino-N-(4-sulfamoylphenyl)benzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1|21|327.38700000000006|0.7169999999999999|132.35|5|3|0.0|4|2|2|21|0|0.7116055918621149|0.6172849242766919|1.8239294503916843|-1.4634748108546052|1|0|False|1|1
68356|4-[bis(4-aminophenyl)methyl]aniline|Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1|22|289.382|3.613400000000001|78.06|3|3|0.0526315789473684|3|3|3|22|0|0.5088398572741778|0.5929601490989803|1.7317578319580456|-0.0840477228819454|0|0|True|1|1
68357|3-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one;hydrochloride|COc1ccc2c(c1OC)C(=O)NC2=Cc1cc2c(cc1CCN(C)C)OCO2|29|396.4430000000002|2.778100000000001|69.26|6|1|0.3181818181818182|6|4|2|29|0|0.8098871885786639|0.7892709275260852|2.857247285498712|0.3719673541734482|1|0|False|1|1
68358|3-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one|COc1ccc2c(c1OC)C(=O)NC2=Cc1cc2c(cc1CCN(C)C)OCO2|29|396.4430000000002|2.778100000000001|69.26|6|1|0.3181818181818182|6|4|2|29|0|0.8098871885786639|0.7892709275260852|2.857247285498712|0.3719673541734482|1|0|False|1|1
68363|6,7-dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline|CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC|29|397.4710000000002|5.115100000000005|59.040000000000006|6|0|0.3478260869565217|9|3|3|29|0|0.4997287358702901|0.615069716029913|2.284766234842051|-0.1359959445145138|0|0|False|1|1
68364|disodium;2,3-bis(phenylhydrazinylidene)butanedioate|O=C([O-])C(=NNc1ccccc1)C(=NNc1ccccc1)C(=O)[O-]|24|324.2960000000001|-0.5776000000000008|129.04|8|2|0.0|7|2|2|24|0|0.5177683959516992|0.4997904120195122|2.954726016659702|-0.5977672165175416|1|0|True|1|1
68365|2,3-bis(phenylhydrazinylidene)butanedioic acid|O=C(O)C(=NNc1ccccc1)C(=NNc1ccccc1)C(=O)O|24|326.31200000000007|2.0918|123.38|6|4|0.0|7|2|2|24|0|0.4561633985327142|0.4861324135715026|2.4115210392841355|-0.4153880308342917|1|0|True|1|1
68366|2-[(3,6-dimethyl-2-phenylpyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline;chloride|CCN1C(=Cc2cc(C)nc(-c3ccccc3)[n+]2C)C=Cc2ccccc21|27|354.47700000000003|4.775720000000004|20.01|2|0|0.1666666666666666|3|4|3|27|0|0.6311492724450085|0.3563907697604781|2.90350051805104|-0.4765088693987444|1|0|False|1|1
68367|2-[(3,6-dimethyl-2-phenylpyrimidin-3-ium-4-yl)methylidene]-1-ethylquinoline|CCN1C(=Cc2cc(C)nc(-c3ccccc3)[n+]2C)C=Cc2ccccc21|27|354.47700000000003|4.775720000000004|20.01|2|0|0.1666666666666666|3|4|3|27|0|0.6311492724450085|0.3563907697604781|2.90350051805104|-0.4765088693987444|1|0|False|1|1
68368|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol|OCC1OC(n2cnc3cncnc32)C(O)C1O|18|252.23000000000005|-1.5622000000000007|113.52|8|3|0.5|2|3|2|18|8|0.5917896518831384|0.3646825426400307|3.64559108810423|0.9593921627377168|1|0|False|1|1
68369|5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one|CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-]|19|264.197|0.9626|118.95000000000002|6|0|0.2|3|2|1|19|2|0.5944913140929092|0.3449116481491093|3.189994548380527|-1.3914604606018632|1|0|False|1|1
68372|2-[(6-carboxy-2,3,4-trihydroxyphenyl)methyl]-3,4,5-trihydroxybenzoic acid|O=C(O)c1cc(O)c(O)c(O)c1Cc1c(C(=O)O)cc(O)c(O)c1O|25|352.25100000000003|0.9073999999999997|195.98|8|8|0.0666666666666666|4|2|2|25|0|0.3660104498728937|0.1790492911411878|2.888359559496939|0.6713090902515679|0|0|True|1|1
68376|N-(1,2-diphenylethyl)benzamide|O=C(NC(Cc1ccccc1)c1ccccc1)c1ccccc1|23|301.389|4.400400000000004|29.1|1|1|0.0952380952380952|5|3|3|23|2|0.7432564127871671|0.3948855318628461|1.9205254230787112|-0.7192821906938955|1|0|False|1|1
68377|N-(5-nitro-2-propoxyphenyl)acetamide|CCCOc1ccc([N+](=O)[O-])cc1NC(C)=O|17|238.243|2.3420000000000005|81.47|4|1|0.3636363636363636|5|1|1|17|0|0.6301275407055857|0.4886849556913218|1.8347371504024288|-1.7812956558677353|1|0|False|1|1
68378|1-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]benzene|COc1ccccc1OCCOc1ccccc1OC|20|274.316|3.1616000000000017|36.92|4|0|0.25|7|2|2|20|0|0.72671363502685|0.5302673115206329|1.455190199011728|-0.3349578259176299|1|0|False|1|1
68380|2-[(phenylhydrazinylidene)methyl]aniline|Nc1ccccc1C=NNc1ccccc1|16|211.26800000000003|2.714800000000001|50.41|3|2|0.0|3|2|2|16|0|0.4656513825459304|0.5120588878548453|1.8655929925332764|-1.138082138343831|1|0|False|1|1
68385|N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide;hydrochloride|COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC|28|388.46400000000017|2.5828000000000007|69.26|6|1|0.3809523809523809|10|2|2|28|0|0.6747430301104641|0.5998478785109831|1.939724704425976|-0.8966272423852466|1|0|False|1|1
68411|4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dione|O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1|20|322.201|3.722900000000001|34.14|3|0|0.4|5|1|1|20|0|0.4702634890097671|0.3323534246355683|2.708682311228541|-1.1269222775925505|1|0|False|1|1
68414|bis[4-(dimethylamino)phenyl]-[4-(methylamino)phenyl]methanol|CNc1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1|28|375.5160000000001|4.144500000000003|38.74|4|2|0.25|6|3|3|28|0|0.6352098492750117|0.7930920738589794|2.2446700728165947|-0.4326010204976749|1|0|True|1|1
68427|3-amino-N-(5-chloropyrimidin-2-yl)benzenesulfonamide|Nc1cccc(S(=O)(=O)Nc2ncc(Cl)cn2)c1|18|284.728|1.513|97.97|5|2|0.0|3|2|2|18|0|0.8326880167775934|0.6810193059443531|2.160255733684224|-1.9252875287792608|1|0|False|1|1
68429|3-amino-4-hydroxynaphthalene-1-sulfonic acid|Nc1cc(S(=O)(=O)O)c2ccccc2c1O|16|239.252|1.3743|100.62|4|3|0.0|1|2|2|16|0|0.3961970164445172|0.4848466204343898|2.143620747262464|-0.0182871629899062|1|0|False|1|1
68433|4,5-dimethoxy-11-methyl-[1,3]dioxolo[4,5-c]acridin-6-one|COc1c2c(c3c(c1OC)c(=O)c1ccccc1n3C)OCO2|23|313.3090000000001|2.4376|58.92|6|0|0.2352941176470588|2|4|3|23|0|0.6801623475505676|0.5587932100827249|2.620263086583302|0.6555797334098741|1|0|False|1|1
68436|1-fluoroanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(F)cccc21|17|226.206|2.6011000000000006|34.14|2|0|0.0|0|3|2|17|0|0.5900690068607927|0.2624897269679576|1.822482927994404|-0.2026499516899412|1|0|True|1|1
68440|5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-yl)methyl]-2-hydroxybenzoic acid|O=C(O)C1=CC(C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O|31|424.36100000000016|2.3922000000000008|169.42999999999998|6|5|0.0909090909090909|6|3|2|31|2|0.4369304047459834|0.3482029530553829|3.473355675620658|0.4913728586811677|1|0|False|1|1
68441|2,4,6-trimethoxybenzoic acid|COc1cc(OC)c(C(=O)O)c(OC)c1|15|212.201|1.4106|64.99000000000001|4|1|0.3|4|1|1|15|0|0.8169397956928361|0.4524760324496967|1.7986388880346862|0.4495191337286801|1|0|False|1|1
68445|2,7-dihydroxyanthracene-9,10-dione|O=C1c2ccc(O)cc2C(=O)c2cc(O)ccc21|18|240.214|1.8732|74.6|4|2|0.0|0|3|2|18|0|0.628686275140444|0.5329731488103799|2.08001727214576|0.6589536193300557|1|0|True|1|1
68447|2-[(3-methyl-4-oxonaphthalen-1-ylidene)amino]oxyacetic acid|CC1=CC(=NOCC(=O)O)c2ccccc2C1=O|18|245.234|1.6345|75.96000000000001|4|1|0.1538461538461538|3|2|1|18|0|0.8210471512240519|0.4513084737326418|2.564430502914993|0.2274319267322889|1|0|True|1|1
68449|6-amino-5-hydroxynaphthalene-1-sulfonic acid|Nc1ccc2c(S(=O)(=O)O)cccc2c1O|16|239.252|1.3743|100.62|4|3|0.0|1|2|2|16|0|0.3961970164445172|0.4848466204343898|2.171680139033484|-0.1889918001609687|1|0|False|1|1
68450|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;5-sulfonaphthalene-1-sulfonate|Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1|18|265.362|0.60774|75.91|5|2|0.4166666666666667|4|2|2|18|0|0.79412732636072|0.7054738430546691|3.216570502914992|-0.0999951724302944|1|0|False|1|1
68452|2-bromo-3-nitrobenzoic acid|O=C(O)c1cccc([N+](=O)[O-])c1Br|13|246.016|2.0555000000000003|80.44|3|1|0.0|2|1|1|13|0|0.6391030103670198|0.36200062279651|2.1967230079273783|-0.8892374352703694|1|0|False|1|1
68453|(2-carboxyphenyl)-(2-carboxyphenyl)imino-oxidoazanium|O=C(O)c1ccccc1N=[N+]([O-])c1ccccc1C(=O)O|21|286.243|3.008700000000001|113.03|4|2|0.0|4|2|2|21|0|0.509205807773453|0.6861443134719893|2.4622367238804443|-0.5137359333091809|1|0|True|1|1
68454|potassium;2,4,6-trinitrophenolate|O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1|16|228.096|0.4847999999999997|152.48000000000002|7|0|0.0|3|1|1|16|0|0.5379128786678828|0.2662818630406659|2.980298193922442|-0.8412432192680624|1|0|False|1|1
68456|N-(benzhydrylideneamino)aniline|c1ccc(NN=C(c2ccccc2)c2ccccc2)cc1|21|272.35100000000006|4.551100000000003|24.39|2|1|0.0|4|3|3|21|0|0.5465417162456286|0.4298979276844043|1.6900590050475532|-0.711197140731338|1|0|False|1|1
68459|4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylic acid|O=C(O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O|18|257.167|2.2451|70.16|2|2|0.0909090909090909|1|2|2|18|0|0.8226039389317404|0.3987678986553614|2.1373154259919147|-0.6307314038815445|1|0|False|1|1
68464|3-benzylidene-2-benzofuran-1-one|O=C1OC(=Cc2ccccc2)c2ccccc21|17|222.243|3.355100000000002|26.3|2|0|0.0|1|3|2|17|0|0.6914378867552136|0.2577326102853156|1.9713287356867093|0.2813158712966882|1|0|False|1|1
68466|N-butyl-4-chloro-2-hydroxybenzamide|CCCCNC(=O)c1ccc(Cl)cc1O|15|227.691|2.575500000000001|49.33|2|2|0.3636363636363636|4|1|1|15|0|0.7771791049590225|0.3148686833125577|1.7079402482598276|-1.04559335292032|1|0|False|1|1
68477|5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)chromen-4-one|CC(C)=CCc1c(O)cc2oc(C)cc(=O)c2c1O|19|260.289|3.0213200000000016|70.67|4|2|0.2666666666666666|2|2|2|19|0|0.8141192582707858|0.6167887226886261|2.7744788077779106|2.2586521958954315|1|0|False|1|1
68479|(4-fluorophenyl)-thiophen-2-ylmethanone|O=C(c1ccc(F)cc1)c1cccs1|14|206.241|3.1182000000000016|17.07|2|0|0.0|2|2|2|14|0|0.6898194269344607|0.2475054245736312|1.657017893384447|-1.9115460946695009|1|0|False|1|1
68482|2-benzamidobenzoic acid|O=C(Nc1ccccc1C(=O)O)c1ccccc1|18|241.246|2.637100000000001|66.4|2|2|0.0|3|2|2|18|0|0.8676040057750658|0.4542887134717077|1.3239611273493814|-0.9503054641211004|1|0|False|1|1
68485|phenothiazin-3-one|O=c1ccc2nc3ccccc3sc-2c1|15|213.261|2.761300000000001|29.96|3|0|0.0|0|3|1|15|0|0.537348236960567|0.218072048127643|2.09789046146126|-1.3883638592011998|1|0|False|1|1
68486|7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one|COc1cc2oc(=O)ccc2cc1CC=C(C)C|18|244.29|3.3103000000000016|39.44|3|0|0.2666666666666666|3|2|2|18|0|0.6139122246240994|0.4138402863678333|2.345517272145761|1.3445633607662|1|0|False|1|1
68491|3-(2,4,5-trichlorophenoxy)propanoic acid|O=C(O)CCOc1cc(Cl)c(Cl)cc1Cl|15|269.511|3.500300000000001|46.53|2|1|0.2222222222222222|4|1|1|15|0|0.8510304650829325|0.3221994715243949|1.8912038880346864|-0.8561922390383132|1|0|False|1|1
68492|2-(2,5-dichlorophenoxy)acetic acid|O=C(O)COc1cc(Cl)ccc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.687030958800035|-1.4762154828129002|1|0|False|1|1
68494|(4-carboxyphenyl)-(4-carboxyphenyl)imino-oxidoazanium|O=C(O)c1ccc(N=[N+]([O-])c2ccc(C(=O)O)cc2)cc1|21|286.243|3.008700000000001|113.03|4|2|0.0|4|2|2|21|0|0.509205807773453|0.6861443134719893|2.264327440060816|-0.4473369922837142|1|0|True|1|1
68495|4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione|O=C(CC(=O)C(F)(F)F)c1cccnc1|15|217.146|1.7857999999999998|47.03|3|0|0.2222222222222222|3|1|1|15|0|0.5723401372186586|0.2930389973333024|2.284133503419301|-0.7892636571159998|1|0|False|1|1
68496|N-(3-methylphenyl)benzamide|Cc1cccc(NC(=O)c2ccccc2)c1|16|211.26400000000004|3.247320000000001|29.1|1|1|0.0714285714285714|2|2|2|16|0|0.8112788228538133|0.2785682277566977|1.2115752312011754|-1.6391748603593002|1|0|False|1|1
68497|N-(4-methylphenyl)benzamide|Cc1ccc(NC(=O)c2ccccc2)cc1|16|211.26400000000004|3.247320000000001|29.1|1|1|0.0714285714285714|2|2|2|16|0|0.8112788228538133|0.2785682277566977|1.139752823174419|-1.4245202101315502|1|0|False|1|1
68500|1-bromo-2-ethoxybenzene|CCOc1ccccc1Br|10|201.063|2.847800000000001|9.23|1|0|0.25|2|1|1|10|0|0.7142437282931873|0.1252532894094704|1.438837498543645|-1.1049724209981595|1|0|False|1|1
68506|3,4,5-trichloro-2-[(2,3,4-trichloro-6-hydroxyphenyl)methyl]phenol|Oc1cc(Cl)c(Cl)c(Cl)c1Cc1c(O)cc(Cl)c(Cl)c1Cl|21|406.90700000000015|6.609000000000002|40.46|2|2|0.0769230769230769|2|2|2|21|0|0.5506929908667567|0.441910786911567|2.864442877405778|0.2158859104369476|0|0|False|1|1
68507|4-(diethylamino)-2-ethoxybenzenediazonium;tetrafluoroborate|CCOc1cc(N(CC)CC)ccc1[N+]#N|16|220.296|3.4160800000000027|40.620000000000005|3|0|0.5|5|1|1|16|0|0.7137726886295908|0.3112215106838695|2.5191292445791014|-1.1386366876341627|1|0|True|1|1
68508|4-(diethylamino)-2-ethoxybenzenediazonium|CCOc1cc(N(CC)CC)ccc1[N+]#N|16|220.296|3.4160800000000027|40.620000000000005|3|0|0.5|5|1|1|16|0|0.7137726886295908|0.3112215106838695|2.5191292445791014|-1.1386366876341627|1|0|True|1|1
68513|2-bromoterephthalic acid|O=C(O)c1ccc(C(=O)O)c(Br)c1|13|245.028|1.8455|74.6|2|2|0.0|2|1|1|13|0|0.8330552961320781|0.2980338642100086|1.787157849556337|-0.3203990860881307|1|0|False|1|1
68517|(N-sulfamoylanilino)benzene|NS(=O)(=O)N(c1ccccc1)c1ccccc1|17|248.30700000000004|2.0282|63.400000000000006|2|1|0.0|3|2|2|17|0|0.9028628181200536|0.4455410618648267|2.0545242741482497|-0.6458908938499706|1|0|False|1|1
68519|2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide|O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1O|20|281.233|3.6633000000000018|49.33|2|2|0.0714285714285714|2|2|2|20|0|0.8821007741839749|0.4170767534652291|1.6810864247620678|-1.4756622873185|1|0|False|1|1
68522|3-bromopropoxybenzene|BrCCCOc1ccccc1|11|215.09000000000003|2.8504000000000005|9.23|1|0|0.3333333333333333|4|1|1|11|0|0.5538476683778149|0.1446215332266455|1.581248893989537|-0.6607244588316727|1|0|False|1|1
68523|1-bromo-4-ethoxybenzene|CCOc1ccc(Br)cc1|10|201.063|2.847800000000001|9.23|1|0|0.25|2|1|1|10|0|0.7142437282931873|0.1252532894094704|1.3041589271150755|-1.1770407964860896|1|0|False|1|1
68526|2-bromoethoxybenzene|BrCCOc1ccccc1|10|201.063|2.4603|9.23|1|0|0.25|3|1|1|10|0|0.6821984666080347|0.1347508003084856|1.588417907789573|-0.75244237420834|1|0|False|1|1
68539|3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride|CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21|22|314.86|4.528400000000004|6.48|2|0|0.3684210526315789|4|3|2|22|0|0.8178744322781548|0.2217326630142388|2.062776104439504|-1.0932350798495865|1|0|False|1|1
68540|3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;dihydrate;hydrochloride|NC(N)=NC(=O)c1nc(Cl)c(N)nc1N|15|229.631|-1.2919999999999998|159.29|5|4|0.0|1|1|1|15|0|0.344091549854977|0.22205313284102|2.875933118803916|-0.5002349308472066|0|0|False|1|1
68546|[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride|COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC|28|383.4080000000002|1.7845999999999995|106.95|8|1|0.3157894736842105|4|4|3|28|0|0.7265621787893097|0.6160918818034293|2.3020663908165098|-1.2941721447212322|1|0|False|1|1
68547|1-isothiocyanato-4-(4-nitrophenoxy)benzene|O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1|19|272.285|4.121400000000002|64.73|5|0|0.0|4|2|2|19|0|0.3632136595980437|0.6078905513515069|2.1938515076270804|-1.1132083662661054|1|0|False|1|1
68548|7-chloro-4-oxo-2-phenyl-2,3-dihydro-1H-quinazoline-6-sulfonamide|NS(=O)(=O)c1cc2c(cc1Cl)NC(c1ccccc1)NC2=O|22|337.78800000000007|1.8415000000000004|101.29|4|3|0.0714285714285714|2|3|2|22|2|0.7778291073390012|0.58187935828101|2.908673842986317|-1.241780499189841|1|0|False|1|1
68549|8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride|CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C|28|385.4680000000002|0.3387000000000002|85.28999999999999|8|1|0.45|8|3|3|28|0|0.604396847428251|0.6186916136267784|2.4597844677395866|-1.470513409075897|1|0|False|1|1
68551|5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;hydrochloride|CN1CCN2c3ccccc3Cc3ccccc3C2C1|20|264.372|3.0839000000000016|6.48|2|0|0.3333333333333333|0|4|2|20|2|0.7212588245608211|0.1639721439252715|2.5796240814346554|-0.6353527018485399|1|0|False|1|1
68553|1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid|Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1|25|416.1350000000001|6.454800000000002|27.05|3|0|0.1666666666666666|6|3|3|25|2|0.4616906207935435|0.5293753445317226|2.863391143499035|-0.9188889455498483|0|0|False|1|1
68554|N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine;hydrochloride|Cc1cccc(C)c1NC1=NCCCS1|15|220.341|3.2082400000000018|24.39|3|1|0.4166666666666667|1|2|1|15|0|0.7856101444276706|0.2614788312551311|2.450294836156332|-1.1884669994563333|1|0|False|1|1
68556|4-[(3R)-3-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol|CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1|22|301.386|2.7421000000000006|72.72|4|4|0.3333333333333333|7|2|2|22|4|0.6343559916067271|0.5325980153389637|2.733995218560384|0.1265111270788545|1|0|False|1|1
68563|1-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-5-methylpyrimidine-2,4-dione|Cc1ccccc1OCC(O)CNCCn1cc(C)c(=O)[nH]c1=O|24|333.3880000000001|0.1829399999999997|96.35|6|3|0.4117647058823529|8|2|2|24|2|0.5991455591436479|0.6213854976414426|2.7382966096969774|-0.9799794178111864|1|0|False|1|1
68566|2-(2-chlorophenyl)-2-[2-[di(propan-2-yl)amino]ethyl]-4-piperidin-1-ylbutanamide|CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C|28|408.0300000000001|4.448000000000003|49.57|3|1|0.6956521739130435|10|2|1|28|2|0.6229171017570437|0.3628158323847416|3.1238722539436594|-1.024007836757475|1|0|False|1|1
68568|(8S,9S,11S,13S,14S,17S)-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|COC1CC2(C)C(O)CCC2C2CCc3cc(O)ccc3C12|22|302.414|3.234100000000001|49.69|3|2|0.6842105263157895|1|4|1|22|12|0.8371136465326947|0.3447367350849064|3.963702529216423|2.3076688152052784|1|0|False|1|1
68569|(8R,9S,13S,14S,17S)-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol|CCCOc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12|23|314.469|4.6924000000000055|29.46|2|1|0.7142857142857143|3|4|1|23|10|0.8765748794667229|0.2869827086856188|3.517509336442095|1.39146094076753|1|0|False|1|1
68570|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
68572|(8R,9S,13S,14S,17R)-17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol|C#CC1(O)CCC2C3CCc4cc(O)c(OC)cc4C3CCC21C|24|326.4360000000001|3.621200000000002|49.69|3|2|0.6190476190476191|1|4|1|24|10|0.7750595410886818|0.3541259928896836|3.972208473292743|1.5699254322088088|1|0|False|1|1
68573|2-[(8R,9S,13S,14S,17R)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile|COc1ccc2c(c1)CCC1C2CCC2(C)C1CCC2(O)CC#N|24|325.45200000000006|4.196080000000003|53.25|3|1|0.6666666666666666|2|4|1|24|10|0.886529224602897|0.381865445199178|3.843042001353796|1.439344570499008|1|0|False|1|1
68574|(8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|CC12CCC3c4cc(I)c(O)cc4CCC3C1CCC2O|21|398.28400000000016|4.213800000000004|40.46|2|2|0.6666666666666666|0|4|1|21|10|0.6431126256144363|0.2802019049678416|3.9100540870650624|1.996259528846862|1|0|False|1|1
68578|(8R,9S,13S,14S,17S)-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol|COc1c(O)ccc2c1CCC1C2CCC2(C)C(O)CCC12|22|302.414|3.6178000000000026|49.69|3|2|0.6842105263157895|1|4|1|22|10|0.8328091355204419|0.3454029817125554|3.755279927196864|2.3021848374653686|1|0|False|1|1
68579|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;phosphoric acid|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
68581|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid|CC12CCC3c4ccc(O)cc4CCC3C1CCC2O|20|272.3879999999999|3.609200000000002|40.46|2|2|0.6666666666666666|0|4|1|20|10|0.757169743555686|0.2481283199133341|3.585348700780936|2.239186413223256|1|0|False|1|1
68589|1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid|Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1|24|381.69000000000005|5.801400000000003|27.05|3|0|0.1666666666666666|6|3|3|24|2|0.5391871956552778|0.5190911484255577|2.71579473778563|-0.9159185020499044|0|0|False|1|1
68590|5-[(3,5-dimethoxy-4-methylsulfanylphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC|21|306.391|1.9709|96.28|7|2|0.2857142857142857|5|2|2|21|0|0.8150929993380283|0.6330204477434351|2.6389255832968903|-0.076475372788919|1|0|False|1|1
68591|1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione|Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1|29|425.388|2.937120000000001|86.09|7|1|0.1666666666666666|4|3|3|29|0|0.6499666814307535|0.7600352797741562|2.583503480430672|-1.2075696265639482|1|0|False|1|1
68601|5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;hydrochloride|Cc1cccc(C(C)c2cnc[nH]2)c1C|15|200.28500000000005|3.1783400000000013|28.68|1|1|0.3076923076923077|2|2|2|15|2|0.7920749783499234|0.2744914317684155|2.8463603655474508|-0.5482912123049533|1|0|False|1|1
68602|5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole|Cc1cccc(C(C)c2cnc[nH]2)c1C|15|200.28500000000005|3.1783400000000013|28.68|1|1|0.3076923076923077|2|2|2|15|2|0.7920749783499234|0.2744914317684155|2.8463603655474508|-0.5482912123049533|1|0|False|1|1
68603|4-[2-[6-(2-phenylethylamino)hexylamino]ethyl]benzene-1,2-diol;dihydrochloride|Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O|26|356.51|3.6226000000000025|64.52|4|4|0.4545454545454545|13|2|2|26|0|0.3269052352648248|0.4142054881035936|2.0552373842005025|0.2289230086911499|1|0|True|1|1
68604|6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one|Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2|28|401.5070000000002|2.9339200000000014|55.2|6|0|0.4761904761904761|5|4|2|28|0|0.5696076288710257|0.6358506680438439|2.552569275431896|-1.60006010678514|1|0|False|1|1
68608|4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide|Cc1cccc(C)c1NC(=O)C1(N(C)C)CCN(C2CCCCC2O)CC1|27|373.5410000000002|2.9416400000000014|55.81|4|2|0.6818181818181818|4|3|1|27|4|0.8520184824509615|0.5375268713871294|3.3446723145267843|-0.3429403345761592|1|0|False|1|1
68609|4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;decanedioic acid|O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1|23|316.309|2.930900000000001|93.06000000000002|4|2|0.1764705882352941|8|2|2|23|0|0.7273566960346624|0.7346773379714533|1.6331004830330065|-0.2412791649443957|1|0|False|1|1
68610|4-[3-(4-carboxyphenoxy)propoxy]benzoic acid|O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1|23|316.309|2.930900000000001|93.06000000000002|4|2|0.1764705882352941|8|2|2|23|0|0.7273566960346624|0.7346773379714533|1.6331004830330065|-0.2412791649443957|1|0|False|1|1
68616|2-(3,4-dichlorophenyl)-N-methyl-N-[(2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide|CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1|24|369.3360000000003|4.401300000000004|23.550000000000004|2|0|0.631578947368421|4|3|1|24|4|0.7854230993248239|0.2537468028325558|2.987992324099597|-0.6369166967713874|1|0|False|1|1
68617|(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine|CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21|20|306.236|5.179600000000004|12.03|1|1|0.2941176470588235|2|3|2|20|4|0.8058613927728191|0.2545863119290363|2.9193484638696745|0.117693278680105|0|0|False|1|1
68618|4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodo-1H-indole-2-carbonitrile|CC(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12|21|399.232|2.38188|81.07|4|3|0.4|6|2|2|21|2|0.6520791582933777|0.7478026423930948|3.344920431404579|-0.6435006326082222|1|0|False|1|1
68624|1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride|CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21|25|351.353|1.7959|74.57000000000001|5|2|0.4117647058823529|3|3|2|25|2|0.8820346880702983|0.7497278224617058|3.1617481984987155|-0.530968809584492|1|0|False|1|1
68626|8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride|O=C1NCC2(CCN(CCc3ccccc3)CC2)O1|19|260.337|1.8035|41.57000000000001|3|1|0.5333333333333333|3|3|1|19|0|0.9008052178700257|0.3544474619286992|2.7841984430153044|-0.3607825920890737|1|0|False|1|1
68628|6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole;hydrochloride|c1ccc(C2CN3CCSC3=N2)cc1|14|204.298|2.1461|15.6|3|0|0.3636363636363636|1|3|1|14|2|0.6962524977611555|0.193900094821137|2.9495429972708376|-0.4683931707624357|1|0|False|1|1
68629|2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride|Cc1sc2ccccc2c1CC1=NCCN1|16|230.336|2.753920000000001|24.39|3|1|0.3076923076923077|2|3|2|16|0|0.8425741993097731|0.3992455865392781|2.724829326412161|-0.9024281905686686|1|0|False|1|1
68630|3-(5-nitrofuran-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride|O=[N+]([O-])c1ccc(C2=CSC3=NCCN23)o1|16|237.23999999999995|1.9046|71.88|6|0|0.2222222222222222|2|3|1|16|0|0.5799224633101507|0.3376830992900218|3.288630749595824|-1.681983640914019|1|0|False|1|1
68631|3-(5-nitrofuran-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole|O=[N+]([O-])c1ccc(C2=CSC3=NCCN23)o1|16|237.23999999999995|1.9046|71.88|6|0|0.2222222222222222|2|3|1|16|0|0.5799224633101507|0.3376830992900218|3.288630749595824|-1.681983640914019|1|0|False|1|1
68634|3-[1-(2-phenoxyethyl)piperidin-4-yl]-1H-benzimidazol-2-one|O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1|25|337.423|3.045500000000001|50.260000000000005|4|1|0.35|5|4|3|25|0|0.7784214189019446|0.7980755529201333|2.0052183879437955|-1.342473486545808|1|0|False|1|1
68635|24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;chloride|C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3|25|332.3350000000001|3.428100000000001|40.8|4|0|0.15|0|6|4|25|0|0.3653699108271046|0.429124938274387|2.8985067455321527|1.0589411246554556|1|0|False|1|1
68636|N-methyl-N-[(N-methylanilino)diazenyl]aniline|CN(N=NN(C)c1ccccc1)c1ccccc1|18|240.31000000000003|3.541400000000002|31.200000000000003|2|0|0.1428571428571428|4|2|2|18|0|0.6042805572130321|0.3345928208070251|2.3880714353453225|-0.5384379746799389|1|0|True|1|1
68647|9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;hydrochloride|Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O|22|293.37000000000006|3.1285200000000017|39.82|4|0|0.3333333333333333|2|4|3|22|2|0.7280085381147323|0.5165851938527517|3.059982472062159|-0.5440846487387543|1|0|False|1|1
68657|5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride|CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O|21|291.391|2.3334|58.56|4|2|0.5882352941176471|5|2|1|21|2|0.8739705938909597|0.5101627616200091|2.752479317346223|-0.3229057826326461|1|0|False|1|1
68658|6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;dihydrochloride|CC(C)(C)NCC(O)c1ccc(O)c(CO)n1|17|240.303|0.7009999999999998|85.61|5|4|0.5833333333333334|4|1|1|17|2|0.6222799026086435|0.3414276281386392|3.175948114298376|0.1954018379255529|1|0|False|1|1
68659|calcium;2-(4-chlorophenoxy)-2-methylpropanoate|CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-]|14|213.64|1.2472999999999996|49.36|3|0|0.3|3|1|1|14|0|0.759418501076922|0.2923864189204762|2.396619463031016|-0.8824628345220142|1|0|False|1|1
68663|1-(4-fluorophenyl)-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-one|O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1|29|391.4900000000002|4.012400000000003|39.34|3|1|0.375|5|5|3|29|2|0.6681814754477736|0.6792496613258339|2.8562675399518955|-0.9143954416895996|1|0|True|1|1
68664|1-benzofuran-2-yl-(4-benzylpiperazin-1-yl)methanone|O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1|24|320.39200000000005|3.3908000000000023|36.690000000000005|3|0|0.25|3|4|3|24|0|0.7420845171115978|0.484757926429795|1.7992949925057289|-1.2942986048979794|1|0|False|1|1
68666|(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4ccccc4)C3SC2)s1|31|478.57700000000017|1.4108200000000002|132.71999999999997|9|3|0.3157894736842105|7|4|2|31|6|0.3989670332432812|0.4551905643829084|3.6416122327090186|-0.7545708721305715|1|0|False|1|1
68668|6-[3-(tert-butylamino)-2-hydroxypropoxy]tricyclo[6.2.2.02,7]dodeca-2,4,6-trien-3-ol|CC(C)(C)NCC(O)COc1ccc(O)c2c1C1CCC2CC1|23|319.44500000000016|3.2748000000000017|61.72|4|3|0.6842105263157895|5|4|1|23|2|0.7793037715362504|0.4845170291170192|3.710029485043494|0.1229576889531926|1|0|False|1|1
68669|6-N-[bis(aziridin-1-yl)phosphoryl]-2-N,2-N,7-trimethylpurine-2,6-diamine|CN(C)c1nc(NP(=O)(N2CC2)N2CC2)c2c(ncn2C)n1|22|322.313|0.5804999999999996|81.96|6|1|0.5833333333333334|5|4|2|22|0|0.6322965667802346|0.7075958699591801|3.474934895648296|-0.4366917655410361|1|0|False|1|1
68672|7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one|O=C1Nc2ccc(Cl)nc2C(c2ccccc2Cl)=NC1O|21|322.151|2.496300000000001|74.58|4|2|0.0714285714285714|1|3|2|21|2|0.7923111503218594|0.6116448224942336|3.189569377140316|-0.3712708909710095|1|0|False|1|1
68673|1-(tert-butylamino)-3-(2-prop-2-ynoxyphenoxy)propan-2-ol|C#CCOc1ccccc1OCC(O)CNC(C)(C)C|20|277.364|1.8264|50.72|4|2|0.5|7|1|1|20|2|0.7465907201686279|0.4860933190776255|2.7273131320450616|-0.8094359262992782|1|0|False|1|1
68674|N,N-dimethyl-1-spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethanamine|CN(C)CC1COC2(O1)c1ccccc1COc1ccccc12|23|311.38100000000003|2.757100000000001|30.930000000000003|4|0|0.3684210526315789|2|4|2|23|4|0.853199088787175|0.4482324240510009|3.8692139497392457|0.1754373185992216|1|0|False|1|1
68675|1-[(2,4-dimethylphenyl)methyl]indazole-3-carboxylic acid|Cc1ccc(Cn2nc(C(=O)O)c3ccccc32)c(C)c1|21|280.32700000000006|3.399640000000001|55.120000000000005|3|1|0.1764705882352941|3|3|3|21|0|0.7996391971598706|0.6136918538185572|1.9769497482027043|-1.415114909091291|1|0|False|1|1
68676|2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetic acid|CC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)O|25|334.4190000000001|4.500200000000003|55.120000000000005|3|1|0.238095238095238|6|3|3|25|0|0.7218917502699952|0.7097193876522272|2.155331409524422|-0.755814093722332|1|0|False|1|1
68677|2-(2,4,5-triphenylpyrazol-3-yl)acetic acid|O=C(O)Cc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1|27|354.40900000000005|4.833400000000004|55.12|3|1|0.0434782608695652|5|4|4|27|0|0.5581932770725608|0.6357836347865397|1.9859526414874864|-0.7239408450275925|1|0|False|1|1
68678|4-chloro-N-methyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine|CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1|18|287.82000000000005|1.6454|44.290000000000006|6|1|0.6363636363636364|3|2|1|18|0|0.6735886628014633|0.4164796715001547|2.7129360413765315|-1.1319037914069838|1|0|False|1|1
68679|1-[(4-chloro-2-methylphenyl)methyl]indazole-3-carboxylic acid|Cc1cc(Cl)ccc1Cn1nc(C(=O)O)c2ccccc21|21|300.745|3.744620000000002|55.120000000000005|3|1|0.125|3|3|3|21|0|0.8013178743600181|0.6279463072908056|2.0116777794934464|-1.5950748798050527|1|0|False|1|1
68683|(2S,5R,6R)-6-[[(2R)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1|37|546.0450000000003|2.9866|125.04|6|3|0.3846153846153846|8|4|2|37|8|0.4354110462747194|0.6623284647525194|3.767520834857992|-0.094616623960454|0|0|False|1|1
68684|N-[(4-chlorophenyl)carbamoyl]-2-(dimethylamino)-6-fluorobenzamide|CN(C)c1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1|23|335.766|3.507000000000001|61.440000000000005|3|2|0.125|3|2|2|23|0|0.9019937617984696|0.6122472047448392|2.0738826301166906|-2.009566672957657|1|0|False|1|1
68685|1-phenyl-3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one|O=C(CCn1c(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc21)c1ccccc1|35|464.6130000000002|5.140300000000005|41.370000000000005|5|0|0.2666666666666666|9|5|4|35|0|0.3217544267833595|0.5525388090387994|2.299589506576309|-1.192355400118646|0|1|False|1|1
68686|2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid|Cc1c(CC(=O)O)sc2ccc(Cl)cc12|15|240.711|3.4902200000000017|37.3|2|1|0.1818181818181818|2|2|2|15|0|0.8726053476192006|0.3662311750258685|2.221011167584404|-1.3609083244601066|1|0|False|1|1
68688|6-chloro-4-(2,3-dihydroxypropyl)-2-methyl-1,4-benzoxazin-3-one|CC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O|18|271.7|0.8070999999999995|70.0|4|2|0.4166666666666667|3|2|1|18|4|0.8534567655454853|0.4605647359669326|3.05575035010925|-0.7470516870878222|1|0|False|1|1
68690|N-[4-[3-(trifluoromethyl)anilino]pyridin-3-yl]sulfonylpropanamide|CCC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C(F)(F)F)c1|25|373.3560000000001|3.0589000000000004|88.16|5|2|0.2|5|2|2|25|0|0.8410338086685863|0.8324535135637942|2.3582611909277738|-1.5368131973519523|1|0|False|1|1
68692|(6R,7R)-3-methyl-8-oxo-7-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)C2SC1|29|414.4870000000002|0.7275000000000007|111.1|6|3|0.4|5|4|1|29|4|0.612785111606462|0.474671926526274|3.4962530753356926|-0.2006766446955137|1|0|False|1|1
68696|4-(4-fluorophenyl)-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one|COc1ccccc1N1CCN(CCc2oc(=O)[nH]c2-c2ccc(F)cc2)CC1|29|397.4500000000001|3.1473000000000013|61.71|5|1|0.3181818181818182|6|4|3|29|0|0.6924623140122532|0.9177361026612414|2.3871907456970494|-1.142129535084845|1|0|False|1|1
68699|N,N-diethyl-N'-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-N'-phenylpropane-1,3-diamine|CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1OC|26|352.5220000000001|4.5373000000000046|15.71|3|0|0.4782608695652174|9|3|2|26|4|0.6589639291548468|0.3520287829461349|3.2215721498447323|-0.333699502556573|1|0|False|1|1
68700|(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid|CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1|21|281.311|3.0351000000000017|57.61|2|1|0.1764705882352941|3|3|2|21|2|0.94038427563492|0.4591874681901205|2.448215791742662|-0.3918990212557761|1|0|False|1|1
68702|[2-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)phenyl]methanol|Cn1nc(-c2cccnc2)nc1-c1ccccc1CO|20|266.304|2.0364|63.83|5|1|0.1333333333333333|3|3|3|20|0|0.7875671368938263|0.7378162334868463|2.254251869661994|-0.9568608921914652|1|0|False|1|1
68704|N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide|CC(C)Cc1ccc(C(C)C(=O)NO)cc1|16|221.3|2.494|49.33|2|2|0.4615384615384615|4|1|1|16|2|0.6059248694020504|0.3126522256228631|2.474273013172878|-0.2771719910307375|1|0|False|1|1
68706|2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetic acid|O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1|22|312.75600000000003|3.8198000000000025|55.12|3|1|0.0588235294117647|4|3|3|22|0|0.7964809117861744|0.6705729298397515|1.8871892912526924|-1.5773779485753363|1|0|False|1|1
68708|7-chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridine-1,9-dione|O=C1CC(c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O|28|407.775|4.823700000000003|59.3|4|1|0.2|1|4|3|28|2|0.5880387096831562|0.7036346151548888|3.026181344852751|-0.47492655404635|1|1|False|1|1
68710|1-(2-methylphenyl)-4-(3-pyridin-2-yloxypropyl)piperazine|Cc1ccccc1N1CCN(CCCOc2ccccn2)CC1|23|311.42900000000003|2.981120000000001|28.6|4|0|0.4210526315789473|6|3|2|23|0|0.7669475895714595|0.5187236662812611|1.9263990489919325|-1.9048498882048657|1|0|False|1|1
68713|12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10(15),11,13-pentaene|COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1|19|255.321|1.898|29.76|4|0|0.4|1|4|2|19|0|0.7786760196582391|0.3851180061920186|2.755360551916125|-0.2391260251549947|1|0|True|1|1
68714|2-[1-[3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol|OCCC1CCN(CCC=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1|31|451.52900000000017|6.225300000000005|23.47|3|1|0.4166666666666667|5|4|2|31|0|0.4656919698519884|0.5621325879002316|2.7904220602457546|-0.681565165882916|0|0|True|1|1
68715|2-[4-[(4-chlorophenyl)-hydroxymethyl]phenoxy]-2-methylpropanoic acid|CC(C)(Oc1ccc(C(O)c2ccc(Cl)cc2)cc1)C(=O)O|22|320.77200000000005|3.663700000000003|66.76|3|2|0.2352941176470588|5|2|2|22|2|0.8818843783366135|0.659691591690395|2.443059505029192|-0.2422611924256|1|0|False|1|1
68717|2-[[1-(4-chlorophenyl)-5-methoxypentylidene]amino]oxyethanamine|COCCCCC(=NOCCN)c1ccc(Cl)cc1|19|284.78700000000003|2.836100000000001|56.84|4|1|0.5|9|1|1|19|0|0.4308925203789307|0.4320046845977582|2.338351507627081|-0.6068436062802682|1|0|False|1|1
68718|(6R,7R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cccc(NS(C)(=O)=O)c3)C2SC1|29|440.50300000000016|-0.183599999999998|158.9|7|4|0.3529411764705882|6|3|1|29|6|0.443295140746304|0.2883041887340931|3.602733193537458|-0.3260515391636929|1|0|False|1|1
68719|3-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine|Nn1cnnc1NN=Cc1c(Cl)cccc1Cl|17|271.111|1.7446999999999997|81.12|6|2|0.0|3|2|2|17|0|0.5058889225665091|0.643536992904689|2.7492521587636336|-2.18112401791886|1|0|False|1|1
68721|1-[2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)ethyl-methylamino]-3-phenoxypropan-2-ol|CN(CCC1c2ccccc2COc2ccccc21)CC(O)COc1ccccc1|30|403.5220000000001|4.472700000000004|41.93000000000001|4|1|0.3076923076923077|8|4|3|30|4|0.6024775513136179|0.7875066683371695|3.090762203608773|-0.3879607263121623|1|1|False|1|1
68724|2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]pyridine|Cn1c([N+](=O)[O-])cnc1CSc1ccccn1|17|250.283|2.0156|73.85|6|0|0.2|4|2|2|17|0|0.4711897106087813|0.552265073706992|2.654082927994402|-2.0552195772383417|1|0|False|1|1
68725|4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-2-amine|CSc1c(Cl)nc(NC(C)C)nc1N1CCN(C)CC1|20|315.87400000000014|2.4240000000000004|44.290000000000006|6|1|0.6923076923076923|4|2|1|20|0|0.6798513507801957|0.4577178257086829|2.705530620566263|-1.158605528354005|1|0|False|1|1
68727|4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one;hydrochloride|CCCN(CCC)CCc1cccc2c1CC(=O)N2|19|260.3809999999999|2.845700000000001|32.34|2|1|0.5625|7|2|1|19|0|0.8173315946878694|0.2990206931324359|2.4243104819860566|-0.4737148232741843|1|0|False|1|1
68728|(5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine;dihydrochloride|CCCN1CCCC2Cc3nc(N)ncc3CC21|18|246.358|1.648|55.040000000000006|4|1|0.7142857142857143|2|3|1|18|4|0.8617780810446125|0.4014457086172344|3.4280593526451755|-0.0322537506982055|1|0|False|1|1
68731|calcium;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate|CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12|27|369.3290000000001|-0.1927000000000001|132.47|8|0|0.2631578947368421|5|3|3|27|0|0.5691319612582096|0.4710646573028401|3.529229439182595|-0.211248686774737|1|0|False|1|1
68739|sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate|O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O|17|282.105|-1.0064000000000002|151.01|5|4|0.2857142857142857|4|1|1|17|4|0.5127398582761119|0.2961081759432037|3.928144962501348|-0.2514868162459412|1|0|False|1|1
68740|(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid|O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O|16|272.09|-1.1154000000000002|153.11|5|5|0.4|4|1|1|16|0|0.4319639935251941|0.2185196278149997|3.3020625466428912|-0.5557994478535063|1|0|False|1|1
68742|N-propyl-N-pyridin-4-ylindol-1-amine;hydrochloride|CCCN(c1ccncc1)n1ccc2ccccc21|19|251.333|3.716000000000002|21.06|3|0|0.1875|4|3|3|19|0|0.7043964966551743|0.4175027572691305|2.500558009458583|-0.9273967015806526|1|0|False|1|1
68745|5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one|CC(C)(C)c1cc(CC2SCNC2=O)cc(C(C)(C)C)c1O|22|321.48600000000005|3.718800000000003|49.33|3|2|0.6111111111111112|2|2|1|22|2|0.872631251190396|0.3777669625768614|3.371864359140597|0.2874934030104181|1|0|False|1|1
68746|2-methyl-3-[[2,4,6-triiodo-3-(1-morpholin-4-ylethylideneamino)benzoyl]amino]propanoic acid|CC(=Nc1c(I)cc(I)c(C(=O)NCC(C)C(=O)O)c1I)N1CCOCC1|27|711.0759999999999|3.333000000000001|91.23|4|2|0.4705882352941176|5|2|1|27|2|0.2783251103983787|0.5018611101314776|3.6720153341272432|-0.5529604680325632|0|0|False|1|1
68750|2-[2-[2-(4-benzhydrylidenepiperidin-1-yl)ethoxy]ethoxy]ethanol|OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1|28|381.5160000000001|3.6098000000000026|41.93|4|1|0.4166666666666667|10|3|2|28|0|0.6386261062279625|0.5584987392189388|2.3206464695931537|-0.3930446388017571|1|0|False|1|1
68751|2-[4-[3-[6-fluoro-2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethanol|OCCN1CCN(CCCC2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1|31|454.5330000000001|4.831100000000005|26.71|4|1|0.4782608695652174|6|4|2|31|2|0.6328299845411152|0.6812309867076638|3.154406599696582|-0.823645506918423|1|0|False|1|1
68752|2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)propanoic acid|CC(C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1|20|266.3|3.189400000000002|54.6|3|1|0.125|3|3|3|20|2|0.7917011970756708|0.6024142617876218|2.545779190197436|-1.5118499150695652|1|0|False|1|1
68753|N-methyl-2-(6-oxo-3-phenylpyridazin-1-yl)-N-(1-phenylpropan-2-yl)acetamide|CC(Cc1ccccc1)N(C)C(=O)Cn1nc(-c2ccccc2)ccc1=O|27|361.445|2.999900000000001|55.2|4|0|0.2272727272727272|6|3|3|27|2|0.6781596648549203|0.7052106050975608|2.521170691099037|-1.529004085941033|1|0|False|1|1
68754|2-[2-(2,6-dichloroanilino)ethyl]guanidine|NC(N)=NCCNc1c(Cl)cccc1Cl|15|247.129|1.6787|76.43|2|3|0.2222222222222222|4|1|1|15|0|0.4300752281423218|0.3071889080675502|2.279607415239189|-0.3060037307227067|1|0|False|1|1
68755|5-[[4-(dimethylamino)-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C|22|303.36600000000004|1.3149999999999995|99.52|7|2|0.3333333333333333|5|2|2|22|0|0.8587558874438929|0.6198695481273753|2.5707279725713725|-0.1440499019192864|1|0|False|1|1
68756|2-[4-(3-hydroxyiminocyclohexyl)phenyl]propanoic acid|CC(C(=O)O)c1ccc(C2CCCC(=NO)C2)cc1|19|261.3209999999999|3.3625000000000016|69.89|3|2|0.4666666666666667|3|2|1|19|4|0.6470935859603626|0.4071607463349836|3.1529103034701738|0.1553520582614|1|0|False|1|1
68758|2-[4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid|CC(C(=O)O)c1ccc(Oc2nccs2)cc1|17|249.291|3.123500000000001|59.42|4|1|0.1666666666666666|4|2|2|17|2|0.9039409784041448|0.6699214209377283|2.695726383529145|-0.5687735941754882|1|0|False|1|1
68760|5-[(4-bromo-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine|COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br|20|339.193|2.0115|96.28|6|2|0.2307692307692307|4|2|2|20|0|0.8845808965256191|0.7184406441967155|2.392257613573255|-0.1289311206264|1|0|False|1|1
68762|1-(1-ethynylcyclohexyl)oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol|C#CC1(OCC(O)CN2CCN(c3ccccc3OC)CC2)CCCCC1|27|372.5090000000004|2.5308|45.17|5|1|0.6363636363636364|7|3|1|27|2|0.7454749724165562|0.5363243456288687|3.0571828789112265|-0.7380904637517655|1|0|False|1|1
68763|1-(1-ethynylcyclohexyl)oxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol|C#CC1(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1|29|410.4800000000003|3.541000000000002|35.940000000000005|4|1|0.6363636363636364|6|3|1|29|2|0.7281330542187623|0.5063625993457354|3.189208142534394|-1.0867383411356268|1|0|False|1|1
68765|3-ethyl-1-(3-nitrophenyl)quinazoline-2,4-dione|CCn1c(=O)c2ccccc2n(-c2cccc([N+](=O)[O-])c2)c1=O|23|311.297|2.0805|87.13999999999999|6|0|0.125|3|3|3|23|0|0.5470878952845734|0.6122149756759856|2.055457801819987|-1.723042030273922|1|0|False|1|1
68767|N-(2,6-dimethylphenyl)-2-oxo-1H-pyridine-3-carboxamide|Cc1cccc(C)c1NC(=O)c1ccc[nH]c1=O|18|242.278|2.24404|61.96|2|2|0.1428571428571428|2|2|2|18|0|0.8479677753545198|0.4150361505308814|1.913738810607299|-1.3866698173809446|1|0|False|1|1
68768|(4-amino-5-chloro-2-methoxyphenyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone|COc1cc(N)c(Cl)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1|28|403.8660000000002|2.6175000000000006|77.26|6|1|0.35|4|4|2|28|0|0.790606307218132|0.7695596854911613|2.210423890816509|-1.2344499704564111|1|0|False|1|1
68769|2-(2-propan-2-yl-2,3-dihydro-1H-inden-5-yl)propanoic acid|CC(C(=O)O)c1ccc2c(c1)CC(C(C)C)C2|17|232.32299999999995|3.2455000000000025|37.3|1|1|0.5333333333333333|3|2|1|17|4|0.8682379762446204|0.2314358439492703|3.0351498576062426|0.7162566802067473|1|0|False|1|1
68770|1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea|CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1|26|363.5020000000002|3.268600000000002|82.62|4|4|0.65|7|2|1|26|2|0.5991629276965469|0.4021646133502452|2.546641306431491|-1.1108605782454726|1|0|False|1|1
68774|[2-(2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-phenylmethanone|O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl|22|334.206|3.917300000000002|44.7|3|1|0.125|2|3|2|22|0|0.9047525867506552|0.5200980175635271|2.264417862681261|-1.1745395769679543|1|0|False|1|1
68775|2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid|Cc1ccc(S(=O)(=O)Oc2ccc(O)c(S(=O)(=O)O)c2)cc1|22|344.36600000000004|1.71502|117.97|6|2|0.0769230769230769|4|2|2|22|0|0.6400820048701454|0.6864817429112318|2.1529035397160925|-0.5764019387452225|1|0|False|1|1
68776|(1S,2R)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid|O=C(O)C1CCCCC1(O)c1ccccc1|16|220.2680000000001|2.149|57.53|2|2|0.4615384615384615|2|2|1|16|4|0.8024820303425667|0.282887570645824|2.910002520344788|0.8596643378256876|1|0|False|1|1
68777|7-chloro-1-[2-(cyclopropylmethoxy)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CCOCC1CC1|26|368.8640000000002|3.950600000000003|41.900000000000006|3|0|0.3333333333333333|6|4|2|26|0|0.7243004964545942|0.5213771435647307|2.373268258694429|-1.0390702874956654|1|0|False|1|1
68778|1-tert-butyl-4,4-diphenylpiperidine|CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1|22|293.4540000000001|4.867000000000004|3.24|1|0|0.4285714285714285|2|3|2|22|0|0.7635023064271197|0.3128102585930064|2.197336543999944|-0.2572063525027455|1|0|False|1|1
68779|2-(8-chlorodibenzofuran-3-yl)propanoic acid|CC(C(=O)O)c1ccc2c(c1)oc1ccc(Cl)cc12|19|274.703|4.427500000000002|50.44|2|1|0.1333333333333333|2|3|3|19|2|0.7520400856397793|0.4524382304955521|2.526527631279871|-0.1481109755089|1|0|False|1|1
68781|(9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol|COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2|30|416.47000000000025|3.602400000000002|75.61000000000001|7|1|0.4782608695652174|4|4|2|30|4|0.8161073363868142|0.6942210204380603|3.615909208411198|1.767731650552814|1|0|False|1|1
68782|(3S)-3-methyl-5-(2-methylphenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one|Cc1ccccc1C1=NC(C)C(=O)Nc2ccc([N+](=O)[O-])cc21|23|309.3250000000001|3.081220000000001|84.6|4|1|0.1764705882352941|2|3|2|23|2|0.6830653190526166|0.6416260087307951|2.9058868342778084|-0.6490391615644346|1|0|False|1|1
68784|9-chloro-7-(2H-tetrazol-5-yl)chromeno[2,3-b]pyridin-5-one|O=c1c2cccnc2oc2c(Cl)cc(-c3nn[nH]n3)cc12|21|299.677|2.1747|97.56|6|1|0.0|1|4|4|21|0|0.5409286952870562|0.5430768040874712|2.6985303795746667|-1.0481895585641336|1|0|False|1|1
68785|5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid|CCCCCCc1cc(S(C)(=N)=O)cc2c(=O)c3cc(C(=O)O)ccc3oc12|28|401.48400000000015|4.802670000000004|108.43|5|2|0.3333333333333333|7|3|3|28|2|0.4364282946338432|0.9118603113235152|3.0853044217758283|0.2112032475292537|1|0|False|1|1
68787|7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepine-4-carboxamide|CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2cc(Cl)ccc21|23|329.7870000000001|2.7865|66.64000000000001|2|1|0.1764705882352941|1|3|2|23|2|0.873830024132228|0.4255186853375294|2.731369045816269|-0.8781168757648825|1|0|False|1|1
68789|7-[(4-fluorophenyl)methylamino]-8-methylnonanoic acid|CC(C)C(CCCCCC(=O)O)NCc1ccc(F)cc1|21|295.398|3.9750000000000014|49.33|2|2|0.5882352941176471|10|1|1|21|2|0.6419979393469061|0.2705149782406578|2.437496028221556|-0.3038241593363475|1|0|False|1|1
68790|8-chloro-6-(2-chlorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine|Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2|23|342.2290000000001|4.838520000000003|30.18|3|0|0.1111111111111111|1|4|3|23|0|0.6224214046569356|0.4079939118537729|2.55963487786894|-0.4288826898837522|1|0|False|1|1
68792|1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole|CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1|19|279.321|2.629200000000001|70.19|6|0|0.25|5|2|2|19|0|0.4777865565414021|0.5871010079888398|2.418008014642078|-1.8022914213524104|1|0|False|1|1
68798|1-(furan-2-yl)-3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one|O=C(CCn1c(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc21)c1ccco1|34|454.5740000000002|4.733300000000005|54.510000000000005|6|0|0.2857142857142857|9|5|4|34|0|0.3422727635710837|0.552095149787068|2.473337528066581|-1.358744435144562|1|1|False|1|1
68799|3-(4-bromophenyl)-N-methyl-3-pyridin-3-ylprop-2-en-1-amine|CNCC=C(c1ccc(Br)cc1)c1cccnc1|18|303.203|3.4952000000000023|24.92|2|1|0.1333333333333333|4|2|2|18|0|0.9349192160562853|0.4047645453228876|2.301429627175347|-0.4388666149589945|1|0|False|1|1
68801|2-(3-benzoylphenyl)-N-(4-methylpyridin-2-yl)propanamide|Cc1ccnc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)c1|26|344.41400000000004|4.363220000000003|59.06|3|1|0.1363636363636363|5|3|3|26|2|0.699558114616983|0.7206915785150709|2.4580044938549523|-1.023388540088369|1|0|False|1|1
68802|12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene|Cc1ccc2c(c1)c1c3n2CCNC3CCC1|17|226.32299999999995|2.930320000000001|16.96|2|1|0.4666666666666667|0|4|2|17|2|0.7305536524887123|0.2682549652716995|3.0030111912214537|-0.1983052783691646|1|0|True|1|1
68806|5-chloro-6-cyclohexyl-3H-1-benzofuran-2-one|O=C1Cc2cc(Cl)c(C3CCCCC3)cc2O1|17|250.725|3.8492000000000033|26.3|2|0|0.5|1|3|1|17|0|0.5590458143384296|0.1883746481815483|2.4960034735203056|0.4608922821404411|1|0|False|1|1
68808|disodium;4-chloroazanidylsulfonylbenzoate|O=C([O-])c1ccc(S(=O)(=O)[N-]Cl)cc1|14|233.632|0.2663000000000002|88.37|4|0|0.0|3|1|1|14|0|0.7494407764191454|0.3598461502916717|3.670828610640162|-0.7407479739140713|1|0|False|1|1
68809|4-(chlorosulfamoyl)benzoic acid|O=C(O)c1ccc(S(=O)(=O)NCl)cc1|14|235.648|0.8169|83.47|3|2|0.0|3|1|1|14|0|0.7600197336527577|0.3818398988330968|2.0554839120954647|-0.7759237625919285|1|0|False|1|1
68810|8-chloro-6-[(1-propan-2-yl-4,5-dihydroimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,6-benzothiazocine|CC(C)N1CCN=C1CN1CCCCSc2ccc(Cl)cc21|22|337.92|4.154800000000003|18.84|4|0|0.5882352941176471|3|3|1|22|0|0.825126078337634|0.3172272047031489|2.9703958846592844|-1.453198993216114|1|0|False|1|1
68813|3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene|Cc1nc2ncnn2c2c1CCN2C(C)(C)C|17|231.303|1.5937199999999998|46.32|5|0|0.5833333333333334|0|3|2|17|0|0.6905342908230662|0.4148935426678661|2.9863127356867096|-1.6566789535282416|1|0|False|1|1
68815|N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide|NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)c1cc(=O)[nH]c(=O)[nH]1|28|389.3720000000002|-2.396299999999997|186.9|6|5|0.375|6|3|2|28|4|0.3661981534054186|0.2934427737850957|3.397374252381012|-0.7003711069738963|0|0|False|1|1
68818|3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1H-indole|c1ccc2c(SC3=NCCN3)c[nH]c2c1|15|217.297|2.2192|40.18|3|2|0.1818181818181818|1|3|2|15|0|0.7685808773777987|0.4167390983396847|2.794917734188532|-0.60747172853514|1|0|False|1|1
68819|2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropan-1-ol|CC(C)(CO)NCC(O)c1ccccc1|15|209.289|1.0805|52.49|3|3|0.5|5|1|1|15|2|0.6799189625431973|0.3481337687700245|2.453414801355544|-0.17517360161626|1|0|False|1|1
68822|2-(4-chlorophenoxy)-2-methyl-N-(morpholin-4-ylmethylcarbamoyl)propanamide|CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(=O)NCN1CCOCC1|24|355.82200000000023|1.6128999999999998|79.89999999999999|5|2|0.5|5|2|1|24|0|0.8385096055467036|0.5736046499304124|2.4439044457810635|-1.476052988194592|1|0|False|1|1
68823|2-methyl-4-oxo-4-(4-phenylphenyl)butanoic acid|CC(CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O|20|268.312|3.647100000000002|54.370000000000005|2|1|0.1764705882352941|5|2|2|20|2|0.8420507453719742|0.48473891666466|2.1212218882888187|0.1240161347858351|1|0|False|1|1
68824|1-[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enyl]imidazole|Clc1ccc(C(=Cc2ccc(Cl)cc2Cl)Cn2ccnc2)cc1|23|363.67500000000007|6.084100000000004|17.82|2|0|0.0555555555555555|4|3|3|23|0|0.5132385774029182|0.3679583543501334|2.339787325421385|-1.3687892385017872|0|0|False|1|1
68825|3-(2-ethoxyphenoxy)propane-1,2-diol|CCOc1ccccc1OCC(O)CO|15|212.24499999999995|0.8172999999999999|58.92|4|2|0.4545454545454545|6|1|1|15|2|0.7325216951892105|0.4603157795767627|2.162429596316681|-0.0190039184147713|1|0|False|1|1
68826|5-(1-benzylimidazol-2-yl)-2H-tetrazole|c1ccc(Cn2ccnc2-c2nn[nH]n2)cc1|17|226.243|1.1114999999999997|72.28|5|1|0.0909090909090909|3|3|3|17|0|0.7257454316983506|0.7033727306468801|2.2673769890803754|-1.734086426732359|1|0|False|1|1
68828|(1S)-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(4-phenylbutylamino)propan-1-ol|CC(NCCCCc1ccccc1)C(O)c1ccc2c(c1)CCS2|24|341.5200000000001|4.369200000000004|32.26|3|2|0.4285714285714285|8|3|2|24|4|0.699433914756291|0.5553948012844074|3.0900061896458144|-0.1770747710738417|1|0|False|1|1
68830|11-oxopyrido[2,1-b]quinazoline-2-carboxylic acid|O=C(O)c1ccc2nc3ccccn3c(=O)c2c1|18|240.218|1.5458999999999998|71.66999999999999|4|1|0.0|1|3|3|18|0|0.6548153526131331|0.5987775285528628|1.9805756069873883|-1.5439889138318168|1|0|False|1|1
68832|12-chloro-9-(2-chlorophenyl)-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene|Clc1ccc2c(n1)C(c1ccccc1Cl)=NCc1nncn1-2|22|330.1780000000001|3.320100000000001|55.96|5|0|0.0666666666666666|1|4|3|22|0|0.6433133667185846|0.5640660598999343|2.853121434109834|-1.176231463964868|1|0|False|1|1
68833|10-(1-azabicyclo[2.2.2]octan-3-yl)-N,N-dimethylphenothiazine-2-sulfonamide|CN(C)S(=O)(=O)c1ccc2c(c1)N(C1CN3CCC1CC3)c1ccccc1S2|28|415.5840000000002|3.6338000000000026|43.86000000000001|5|0|0.4285714285714285|3|6|2|28|2|0.7658954704080341|0.602616331284577|3.8021465836554|-1.1467361308339932|1|0|False|1|1
68834|3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid|CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSCC1C(=O)O|21|329.80500000000006|2.4835|66.84|4|1|0.4285714285714285|4|2|1|21|2|0.9188713248255248|0.5228499166058503|2.869345881634929|-1.013031945875057|1|0|False|1|1
68838|1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl]butan-1-one|CCCC(=O)c1cc(F)ccc1OCC(O)CNC(C)(C)C|22|311.39700000000005|2.936300000000001|58.56|4|2|0.5882352941176471|8|1|1|22|2|0.7248020314281663|0.5102307239840802|2.6814363368414487|-0.8328708468562986|1|0|False|1|1
68839|3-(4-bromoanilino)-N,N-dimethylpropanamide|CN(C)C(=O)CCNc1ccc(Br)cc1|15|271.158|2.3393|32.34|2|1|0.3636363636363636|4|1|1|15|0|0.9111877548209286|0.2914755981322796|1.8490359330628288|-1.6788750082232535|1|0|False|1|1
68840|2-benzhydrylidenebutan-1-amine|CCC(CN)=C(c1ccccc1)c1ccccc1|18|237.346|3.8572000000000015|26.02|1|1|0.1764705882352941|4|2|2|18|0|0.8582438408990856|0.3183828751713321|2.0591379111990147|0.1110007629156444|1|0|False|1|1
68844|(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide|CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21|23|383.5170000000001|0.0869000000000016|118.79999999999998|7|2|0.6666666666666666|7|2|1|23|2|0.6441091760572242|0.4440185295309383|3.554659469203367|-0.8447913559753608|1|0|False|1|1
68846|2-(dimethylamino)-1-phenothiazin-10-ylethanone|CN(C)CC(=O)N1c2ccccc2Sc2ccccc21|20|284.384|3.377500000000002|23.550000000000004|3|0|0.1875|2|3|2|20|0|0.8444142462008497|0.353700327637865|2.174060734662694|-1.0761281981988902|1|0|False|1|1
68850|5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(2-oxopropoxy)-3,4-dihydro-1H-quinolin-2-one|COc1ccc(CCNCC(O)COc2ccc(OCC(C)=O)c3c2CCC(=O)N3)cc1OC|34|472.5380000000004|2.1282999999999994|115.35|8|3|0.44|13|3|2|34|2|0.3799780385246086|0.4044608713801651|3.061963009496222|-0.2237533091636844|1|0|False|1|1
68851|2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-N-(2-hydroxyethyl)acetamide|Cc1cccc(Nc2cc(Cl)nc(SCC(=O)NCCO)n2)c1C|24|366.87400000000014|2.69104|87.14|6|3|0.3125|7|2|2|24|0|0.3965222201032956|0.7037849534827368|2.3558904388924287|-1.7920643023908671|1|0|False|1|1
68852|7-[3-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione|Cc1cc2c(OCC(O)CNC(C)CCn3cnc4c3c(=O)n(C)c(=O)n4C)cccc2[nH]1|33|454.5310000000002|1.03152|119.1|9|3|0.4347826086956521|9|4|4|33|4|0.3476297964107352|0.3896201946249461|3.508001411464809|-0.9598461569356872|1|0|False|1|1
68853|N',N'-diethyl-N-(2-methyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)propane-1,3-diamine|CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12|27|361.4930000000001|4.716520000000004|56.84|4|2|0.3636363636363636|7|4|4|27|0|0.4678616962930695|0.7626090166546627|2.695779807991867|-0.7016263582210149|1|0|False|1|1
68854|12-chloro-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one|O=C1CCC2NCCc3c2n1c1ccc(Cl)cc31|18|260.72400000000005|2.915500000000001|34.03|3|1|0.3571428571428571|0|4|2|18|2|0.7903046611349706|0.3987143067191161|3.152474414071037|-0.0081355675297999|1|0|False|1|1
68855|1-(4-fluorophenyl)-4-[4-[2-[(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]butan-1-one|COc1ccc(C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1|36|490.61900000000014|5.221000000000005|42.010000000000005|5|0|0.3666666666666666|12|4|3|36|2|0.3257547395315|0.541027463729143|2.674396883679364|-0.8573854821203556|0|1|False|1|1
68857|4-[3-(tert-butylamino)-2-hydroxypropoxy]spiro[3H-indene-2,1'-cyclohexane]-1-one|CC(C)(C)NCC(O)COc1cccc2c1CC1(CCCCC1)C2=O|25|345.48300000000023|3.503700000000003|58.56|4|2|0.6666666666666666|5|3|1|25|2|0.8573803266761907|0.5445078575836163|3.578851883509865|0.0716239303168691|1|0|False|1|1
68858|18-methyl-8-oxa-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaene|CN1CCC2=C(CC1)c1ccccc1Oc1ccccc12|21|277.367|4.428700000000004|12.47|2|0|0.2631578947368421|0|4|2|21|0|0.7060918227041406|0.2235753657085434|2.30445379412944|0.0141346716978618|1|0|False|1|1
68859|5-chloro-4-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-methoxybenzamide|CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC|31|468.3810000000002|4.091100000000003|79.9|5|2|0.3636363636363636|11|2|2|31|0|0.5195328063754976|0.6632881496579182|2.137311753691844|-1.868684426950339|1|0|False|1|1
68860|3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]but-2-enenitrile|COc1ccc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1OC|29|396.48700000000014|3.2026800000000017|83.74|6|2|0.3478260869565217|11|2|2|29|2|0.4482647770234324|0.5964098101853161|2.820849793566288|-0.2458802559464506|1|0|False|1|1
68862|N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-2,2-diphenylacetamide|CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1|25|338.4510000000001|2.523000000000001|52.57000000000001|3|2|0.3809523809523809|6|3|2|25|2|0.8509216233144907|0.6430755071465044|2.622283153249848|-0.7592908649382359|1|0|False|1|1
68864|2-[2-(4,5-dihydro-1H-imidazol-2-yl)-1-phenylethyl]pyridine|c1ccc(C(CC2=NCCN2)c2ccccn2)cc1|19|251.33300000000003|2.6053000000000006|37.28|3|1|0.25|4|3|2|19|2|0.9065800638627506|0.5137831778133014|2.8584297472373983|-0.5661820581554788|1|0|False|1|1
68866|2-(4-chlorophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline|Clc1ccc(-c2nc3c4ccccc4ccn3n2)cc1|20|279.73|4.202900000000003|30.19|3|0|0.0|1|4|4|20|0|0.5225455716919701|0.3388720974618193|1.9820459127317245|-1.8103995414714704|1|0|False|1|1
68867|4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide|CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1|29|402.4950000000003|3.1262000000000016|110.73|6|2|0.5714285714285714|7|3|1|29|2|0.3137105392900109|0.5441440845606714|3.0727130205831727|-1.3179637214782214|1|0|False|1|1
68869|(2S)-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid|CC(C(=O)O)c1ccc2oc(-c3ccc(F)cc3)nc2c1|21|285.274|3.822000000000002|63.33|3|1|0.125|3|3|3|21|2|0.794148684143279|0.6344423832646426|2.469745387570564|-1.1272064555699666|1|0|False|1|1
68870|7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid|CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O|29|436.96100000000007|4.192600000000003|86.71000000000001|4|2|0.3809523809523809|8|3|2|29|2|0.6055890008979128|0.8191498583562898|3.082186795859388|-0.5160724158918897|1|0|False|1|1
68871|4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1|21|322.235|4.579300000000004|12.47|2|0|0.2941176470588235|2|3|2|21|2|0.8023551276667946|0.2624052580912403|2.604534175054265|-0.2161734909787048|1|0|False|1|1
68872|4-methyl-7-prop-2-ynoxychromen-2-one|C#CCOc1ccc2c(C)cc(=O)oc2c1|16|214.22|2.11342|39.44|3|0|0.1538461538461538|2|2|2|16|0|0.5674305264993353|0.366938826922968|2.255705398425256|-0.7847239873329372|1|0|False|1|1
68874|3-[4-[3-(butylamino)-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one|CCCCNCC(O)COc1ccc(-c2cc3ccc(OC)cc3c(=O)n2C)cc1|30|410.5140000000001|3.343500000000001|72.72|6|2|0.375|10|3|3|30|2|0.5017269794492951|0.6844939321202274|2.7392192756032507|-0.2777300303655223|1|0|False|1|1
68877|5,6-bis[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one|CN(C)c1ccc(-c2nc(=O)n(C)nc2-c2ccc(N(C)C)cc2)cc1|26|349.43800000000005|2.641300000000001|54.260000000000005|6|0|0.25|4|3|3|26|0|0.7247287166816462|0.6496335494430496|2.366119874079045|-0.7599776371161079|1|0|False|1|1
68878|N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide|COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CCCN1CC1CC1|25|367.4710000000002|0.9468000000000008|101.73|5|2|0.5882352941176471|7|3|1|25|2|0.7469451930430322|0.5589013784891087|2.6685282201394784|-1.601540930765456|1|0|False|1|1
68879|5-benzoyl-6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid|O=C(c1ccccc1)c1cc2c(cc1O)C(C(=O)O)CC2|21|282.2950000000001|2.7376000000000005|74.6|3|2|0.1764705882352941|3|3|2|21|2|0.8487802546743789|0.5875625553064642|2.6003380863971604|0.3438255898651904|1|0|False|1|1
68880|2-methoxy-N-[(1-propylpyrrolidin-2-yl)methyl]-5-sulfamoylbenzamide|CCCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC|24|355.4600000000001|0.946800000000001|101.73|5|2|0.5625|7|2|1|24|2|0.7580345185836946|0.5530056812216126|2.6014981126716155|-1.5788396225062955|1|0|False|1|1
68881|4-amino-5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzenesulfonamide|CCN1CCCC1CNS(=O)(=O)c1cc(Cl)c(N)cc1OC|22|347.8680000000001|1.6933999999999998|84.66000000000001|5|2|0.5714285714285714|6|2|1|22|2|0.7649023962848712|0.5732034174860268|2.825937966567654|-1.5451322276671908|1|0|False|1|1
68882|(15R,17R,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol|OC1CC2CCCN3CCc4c(n1c1ccccc41)C23|20|268.36|2.8451000000000013|28.4|3|1|0.5294117647058824|0|5|2|20|6|0.7955759837019111|0.3848138361451892|3.669651272301863|0.6889744389017001|1|0|False|1|1
68883|2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-cyclohexyl-N,2-dimethylpropanamide|CN(C(=O)C(C)(C)C1(O)CCN(CCc2ccccc2Cl)CC1)C1CCCCC1|29|421.0250000000003|4.526700000000004|43.78000000000001|3|1|0.7083333333333334|6|3|1|29|0|0.7348934217472177|0.462535072215781|2.71805637451268|-0.8655266126550935|1|0|False|1|1
68885|1-[4-[3-[(8-acetyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]-2-hydroxypropyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one|COc1cc(C=CC(=O)N2CCN(CC(O)COc3ccc(C(C)=O)c4c3OCCO4)CC2)cc(OC)c1OC|40|556.6120000000003|2.2835|116.23000000000002|10|1|0.4482758620689655|11|4|2|40|2|0.3264656418524599|0.345125344366017|3.240693272078633|-0.3663261959270791|0|0|False|1|1
68886|5-(2-bromoethenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr|19|333.13800000000003|-0.4571|104.55|6|3|0.4545454545454545|3|2|1|19|6|0.6945612204028229|0.4056777823073942|3.850417215540748|1.1374943613292103|1|0|False|1|1
68887|6-[2-[[3-(4-butoxyphenoxy)-2-hydroxypropyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione|CCCCOc1ccc(OCC(O)CNCCNc2cc(=O)n(C)c(=O)n2C)cc1|30|420.51000000000016|0.704300000000001|106.75|9|3|0.5238095238095238|13|2|2|30|2|0.4097333732387825|0.3465867883118263|2.9129029278333736|-0.7418263834247656|1|0|False|1|1
68889|2-chloro-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide|CC(Cl)C(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1|20|293.754|2.1125|70.56|3|2|0.3571428571428571|3|2|1|20|4|0.8380577752913534|0.4167457589653677|3.1251765536746072|-0.8780936772351147|1|0|False|1|1
68891|1-[2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole|Clc1ccc(OCCOC(=Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1|26|409.7000000000001|5.894500000000003|36.28|4|0|0.1052631578947368|7|3|3|26|0|0.3601914806208793|0.6587237016996105|2.581621489463659|-1.1838957098279193|0|0|False|1|1
68892|1-(1H-indol-4-yloxy)-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol|OC(COc1cccc2[nH]ccc12)CN1CCC(COc2ccccc2)CC1|28|380.48800000000017|3.6986000000000026|57.72|4|2|0.391304347826087|8|4|3|28|2|0.6256573580682087|0.84638639344448|2.65575825228267|-0.883942272287074|1|0|False|1|1
68893|6-[4-(2-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol|Cc1ccccc1N1CCN(C2CCc3cc(O)ccc3C2)CC1|24|322.4520000000001|3.3801200000000025|26.71|3|1|0.4285714285714285|2|4|2|24|2|0.9180668543127865|0.4517759782449305|2.5719407100742107|-0.4842271165919625|1|0|False|1|1
68894|N-(2-benzoyl-4-chlorophenyl)-2-[2-hydroxyethyl(methyl)amino]-N-methylacetamide|CN(CCO)CC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1|25|360.84100000000007|2.4579000000000004|60.85|4|1|0.2631578947368421|7|2|2|25|0|0.7704143465901505|0.7735434123333446|2.214395048885672|-1.438166584287632|1|0|False|1|1
68899|3-(1-benzofuran-2-yl)-N,N-dimethyl-3,4-dihydro-2H-pyrrol-5-amine|CN(C)C1=NCC(c2cc3ccccc3o2)C1|17|228.295|2.880200000000001|28.74|3|0|0.3571428571428571|1|3|2|17|2|0.7505499032609418|0.3234306540427974|3.4301206731680782|-0.1494663553266117|1|0|False|1|1
68900|N-[2-(diethylamino)ethyl]-2-(4-phenylphenyl)propanamide|CCN(CC)CCNC(=O)C(C)c1ccc(-c2ccccc2)cc1|24|324.468|3.9151000000000025|32.34|2|1|0.3809523809523809|8|2|2|24|2|0.7981449535078053|0.4397243505857762|2.3360379111084733|-1.0692512134616792|1|0|False|1|1
68901|N-(3-acetyl-5-fluoro-2-hydroxyphenyl)-2H-tetrazole-5-carboxamide|CC(=O)c1cc(F)cc(NC(=O)c2nn[nH]n2)c1O|19|265.204|0.4992999999999999|120.86|6|3|0.1|3|2|2|19|0|0.5485046770105293|0.5253760960332319|2.574208706838128|-1.42319920802071|1|0|False|1|1
68902|2-cyclohexyl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine|Cc1cc(NC(=NC2CCCCC2)Nc2nccs2)c2ccccc2n1|26|365.506|5.212420000000004|62.2|4|2|0.35|3|4|3|26|0|0.4937745297885359|0.8073557226413763|2.6273393795735505|-1.3142302710111615|0|0|False|1|1
68903|N-(2-benzoyl-4-chlorophenyl)-N-methyl-2-(2-methylprop-2-enylamino)acetamide|C=C(C)CNCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1|25|356.85300000000007|3.699500000000003|49.41|3|1|0.2|7|2|2|25|0|0.6075627009585827|0.639940755552885|2.3366947144375114|-1.091120142900832|1|0|False|1|1
68907|1-[(3-chlorophenyl)methyl]-3-ethylurea|CCNC(=O)NCc1cccc(Cl)c1|14|212.68|2.1591|41.13|1|2|0.3|3|1|1|14|0|0.7923372501475114|0.2329809471268362|1.6231101714909535|-2.126434059315486|1|0|False|1|1
68912|N-(2-methoxy-4,6-dimethylphenyl)-3-(2-methylpiperidin-1-yl)propanamide|COc1cc(C)cc(C)c1NC(=O)CCN1CCCCC1C|22|304.434|3.5150400000000026|41.57|3|1|0.6111111111111112|5|2|1|22|2|0.9047633312224198|0.4087909855179318|2.543696037185562|-1.348973200484814|1|0|False|1|1
68913|N',N'-diethyl-N-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-1-yl)propane-1,3-diamine|CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12|30|404.5580000000002|5.638540000000005|53.18000000000001|4|2|0.4|8|4|4|30|0|0.3732958113471047|0.750313527031347|2.6540727657698646|-0.4615698885142568|0|1|False|1|1
68914|N-(2,6-dichlorophenyl)-N-(oxan-2-yl)-4,5-dihydro-1H-imidazol-2-amine|Clc1cccc(Cl)c1N(C1=NCCN1)C1CCCCO1|20|314.2160000000001|3.2856000000000023|36.86|4|1|0.5|2|3|1|20|2|0.909982488765086|0.3976876770366764|3.623931067902308|-0.4915386123357301|1|0|False|1|1
68915|5-chloro-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole|CCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1|19|274.7950000000001|4.320400000000004|19.03|1|1|0.375|3|3|2|19|0|0.8830917620147135|0.293831847224815|2.358497055412629|-0.9232275796169268|1|0|False|1|1
68916|5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]pyrimidine-2,4-diamine|CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1|26|353.42600000000004|2.8199000000000014|101.21|7|2|0.2631578947368421|7|3|3|26|0|0.677164070961507|0.7348942165505439|2.6628561006902736|-0.6227666568007807|1|0|False|1|1
68917|2-(2,4-difluorophenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazole|COc1ccc(-c2nc(-c3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1|29|392.40500000000014|5.706100000000005|47.14|3|1|0.0869565217391304|5|4|4|29|0|0.4734766885962152|0.6308906767909275|2.0843227528465267|-0.9525511528825484|0|0|True|1|1
68918|4-[2-[[4-(benzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-3-fluorophenol|CC(C)(CCn1cnc2ccccc21)NCC(O)c1ccc(O)cc1F|26|357.4290000000001|3.3729000000000013|70.31|5|3|0.35|7|3|3|26|2|0.6062843937220389|0.8276703930820994|2.989778924977328|-0.894431104049558|1|0|False|1|1
68919|4-[3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-4-methoxyphenyl]pyrrolidin-2-one|COc1ccc(C2CNC(=O)C2)cc1OCCCN1CCC(C(=O)c2ccc(F)cc2)CC1|33|454.5420000000002|3.801600000000003|67.87|5|1|0.4615384615384615|9|4|2|33|2|0.4611777094056412|0.7490575980226004|2.833005007005738|-0.6602363751324727|1|0|False|1|1
68920|2,3-dimethoxy-N-[(1-methylpyrrolidin-2-yl)methyl]-5-(methylsulfamoyl)benzamide|CNS(=O)(=O)c1cc(OC)c(OC)c(C(=O)NCC2CCCN2C)c1|25|371.4590000000001|0.4359000000000013|96.97|6|2|0.5625|7|2|1|25|2|0.7217582590415256|0.5229144850829593|2.790836207548489|-1.183727120064504|1|0|False|1|1
68922|2-[3-(4-chlorobenzoyl)-2-methylphenoxy]propanoic acid|Cc1c(OC(C)C(=O)O)cccc1C(=O)c1ccc(Cl)cc1|22|318.756|3.731320000000002|63.6|3|1|0.1764705882352941|5|2|2|22|2|0.8531175411567651|0.6459005734198195|2.3307671973368844|-0.7590249352573181|1|0|False|1|1
68925|1-[1-[2-(4-chlorophenoxy)ethoxy]-1-(2,4-dichlorophenyl)prop-1-en-2-yl]imidazole|CC(=C(OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1|27|423.7270000000001|6.284600000000005|36.28|4|0|0.15|7|3|3|27|0|0.3310627755635368|0.6626451626052225|2.611077010789069|-1.0869403102827964|0|0|False|1|1
68928|1-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine|COc1cc(NCCCC(C)N)c2ncccc2c1|19|259.353|2.782700000000001|60.17|4|2|0.4|6|2|2|19|2|0.7831009361585503|0.7088328105395714|2.620434065725925|-0.7821219931230843|1|0|False|1|1
68929|(8R,9S,13S,14S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol|CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O|21|288.38699999999994|2.5800000000000005|60.69|3|3|0.6666666666666666|0|4|1|21|12|0.687428138033629|0.306280983365689|3.871542080008624|2.5070653379725294|1|0|False|1|1
68931|6-[2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-triazin-3-amine|Nc1ncc(C=Cc2ccc([N+](=O)[O-])o2)nn1|17|233.187|1.1253999999999995|120.97|7|1|0.0|3|2|2|17|0|0.6221981482328935|0.4986462374727644|3.040664658763633|-1.219040783724629|1|0|False|1|1
68933|4-amino-N-(5-methylpyrimidin-2-yl)benzenesulfonamide|Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1|18|264.31|1.1680199999999998|97.97|5|2|0.0909090909090909|3|2|2|18|0|0.8107373568997642|0.6617606676712119|2.071313579838069|-1.4482050824460837|1|0|False|1|1
68935|4-chloro-6-methylbenzene-1,3-disulfonamide|Cc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O|16|284.74600000000004|-0.0567799999999995|120.32|4|2|0.1428571428571428|2|1|1|16|0|0.790194706810632|0.3959725580750488|2.268742321502179|-1.5365027135810811|1|0|False|1|1
68936|2,2-dimethyl-5-(2-phenylethenyl)-1,3-oxazolidin-4-one|CC1(C)NC(=O)C(C=Cc2ccccc2)O1|16|217.268|1.9509|38.33|2|1|0.3076923076923077|2|2|1|16|2|0.8218863548914899|0.2511029976599754|3.3664453924215376|0.7260877331035375|1|0|False|1|1
68937|2-(4-ethoxyanilino)-N-propylpropanamide|CCCNC(=O)C(C)Nc1ccc(OCC)cc1|18|250.342|2.4119|50.36|3|2|0.5|7|1|1|18|2|0.7810379866373099|0.4092258843334358|2.1515880353728107|-1.6224653154865167|1|0|True|1|1
68938|N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylpiperidin-4-yl]methyl]acetamide|CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1|28|380.48800000000017|2.996300000000001|50.80000000000001|4|1|0.4347826086956521|5|4|2|28|2|0.8664498547941271|0.7560337698503137|2.861556957045437|-0.5280687342389322|1|0|False|1|1
68939|2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfinylphenol|O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O|20|372.056|4.878100000000002|57.53|3|2|0.0|2|2|2|20|0|0.7904469532848388|0.5796490753889282|2.9551570145496378|-0.282398201901805|1|0|False|1|1
68940|(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1|27|390.4170000000001|0.530800000000001|113.01|6|2|0.3333333333333333|6|3|1|27|4|0.5380777689033297|0.515594487257934|3.105556622219092|0.156721637481837|1|0|False|1|1
68941|3-(1-benzyl-2-oxocyclohexyl)propanoic acid|O=C(O)CCC1(Cc2ccccc2)CCCCC1=O|19|260.333|3.2234000000000016|54.37|2|1|0.5|5|2|1|19|2|0.8839436650274328|0.3395519927489916|2.748118681110542|0.8081356640219421|1|0|False|1|1
68942|2-(4-fluorophenyl)indene-1,3-dione|O=C1c2ccccc2C(=O)C1c1ccc(F)cc1|18|240.233|2.988500000000002|34.14|2|0|0.0666666666666666|1|3|2|18|0|0.7179310095669911|0.2788570726235095|1.9308842042724568|-0.4997066879715|1|0|True|1|1
68943|1,1-diphenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol|OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1|22|291.394|3.021700000000002|23.47|2|1|0.3|3|3|2|22|0|0.8787818671481632|0.3734252155289765|2.272580161920485|-0.5988491436311455|1|0|False|1|1
68946|1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one|CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C|21|291.435|4.167000000000003|29.54|3|0|0.6111111111111112|9|1|1|21|0|0.6395994888161866|0.2689962512950826|2.116792608286421|-0.7811242410363809|1|0|False|1|1
68950|2-(2-benzylphenoxy)-N,N-diethylethanamine|CCN(CC)CCOc1ccccc1Cc1ccccc1|21|283.415|3.998000000000004|12.47|2|0|0.3684210526315789|8|2|2|21|0|0.7258648388838261|0.2859527132335316|1.741897340482609|-0.921511163468381|1|0|False|1|1
68951|4-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxyphenol|COc1cc(C(O)CNC(C)C)ccc1O|16|225.288|1.4321999999999997|61.72|4|3|0.5|5|1|1|16|2|0.7091702614402488|0.4279911816568492|2.4599470739957763|0.3655525865522812|1|0|False|1|1
68953|5-bromo-2-phenylindene-1,3-dione|O=C1c2ccc(Br)cc2C(=O)C1c1ccccc1|18|301.139|3.611900000000002|34.14|2|0|0.0666666666666666|1|3|2|18|2|0.754026205373999|0.2985818115924947|2.485385465237064|-0.1568425413627222|1|0|True|1|1
68954|2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanamide|CC(C)C(CCN(C)C)(C(N)=O)c1cccc2ccccc12|22|298.43|3.170600000000001|46.33|2|1|0.4210526315789473|6|2|2|22|2|0.8900959692462035|0.4845040159984992|2.945633351183039|-0.2767062269322317|1|0|False|1|1
68992|2,2,2-triphenylacetic acid|O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1|22|288.346|4.105600000000003|37.3|1|1|0.05|4|3|3|22|0|0.7336567211079649|0.4037214735343151|1.8129245577462283|-0.100663749759409|1|0|False|1|1
68993|3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one|O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21|32|418.4480000000001|5.866500000000006|66.76|4|2|0.0357142857142857|2|6|5|32|0|0.3521562535986764|0.570742695716486|2.514695241155241|0.4025006752434032|0|1|False|1|1
68994|spiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21|23|300.313|4.254600000000003|35.53|3|0|0.05|0|5|3|23|0|0.5820644042555985|0.3903030655997065|2.648210038463329|0.2364355499153783|1|0|False|1|1
68995|3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one|Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O|26|346.38200000000006|4.176940000000003|66.76|4|2|0.1363636363636363|2|4|3|26|0|0.6833744999752822|0.7417108188255607|2.5397411859863173|0.4452816590161808|1|0|False|1|1
68996|3,3-bis(3,4-dihydroxyphenyl)-2-benzofuran-1-one|O=C1OC(c2ccc(O)c(O)c2)(c2ccc(O)c(O)c2)c2ccccc21|26|350.326|2.971300000000002|107.22|6|4|0.05|2|4|3|26|0|0.4180732439436572|0.488760250674043|2.600664262909394|0.6294849314384308|1|0|True|1|1
68997|9-phenylxanthen-9-ol|OC1(c2ccccc2)c2ccccc2Oc2ccccc21|21|274.319|4.076500000000003|29.46|2|1|0.0526315789473684|1|4|3|21|0|0.7243071573822679|0.3677780541467648|2.112137416958225|0.2872101790787809|1|0|False|1|1
68998|(2-chlorophenyl)-bis[4-(dimethylamino)phenyl]methanol|CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccccc2Cl)cc1|27|380.919|4.756200000000004|26.71|3|1|0.217391304347826|5|3|3|27|0|0.646494127161385|0.6132385611664474|2.2363579618380207|-0.7035417903281812|1|0|True|1|1
68999|tris[4-(diethylamino)phenyl]methanol|CCN(CC)c1ccc(C(O)(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1|35|473.70500000000027|6.509400000000007|29.950000000000003|4|1|0.4193548387096774|12|3|3|35|0|0.3037793608188212|0.5674164107924292|2.2475117500957413|-0.411923490532797|0|0|True|1|1
69012|1-[methoxy(methylsulfanyl)phosphoryl]oxy-4-nitrobenzene|COP(=O)(Oc1ccc([N+](=O)[O-])cc1)SC|16|263.211|3.0911000000000017|78.67|6|0|0.25|5|1|1|16|2|0.461110047790904|0.4114534418588507|3.126568540900964|-0.7254564672728|1|0|False|1|1
69030|1-methyl-4-(4-methylphenyl)sulfonylbenzene|Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1|17|246.331|3.1362400000000017|34.14|2|0|0.1428571428571428|2|2|2|17|0|0.8154471115434467|0.301674854323548|1.44502138539481|-0.956965580634694|1|0|False|1|1
69034|4-methyl-N-(4-methylphenyl)benzenesulfonamide|Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1|18|261.346|3.1042400000000017|46.17|2|1|0.1428571428571428|3|2|2|18|0|0.9224151091127474|0.4266241832895099|1.441823118299606|-1.5060138466744335|1|0|False|1|1
69036|2-(benzenesulfonyl)ethylsulfonylbenzene|O=S(=O)(CCS(=O)(=O)c1ccccc1)c1ccccc1|20|310.396|1.9342|68.28|4|0|0.1428571428571428|5|2|2|20|0|0.8460527783214152|0.6189696524573998|1.6916966463984728|-0.90870424236835|1|0|False|1|1
69040|1-chloro-8-nitronaphthalene|O=[N+]([O-])c1cccc2cccc(Cl)c12|14|207.616|3.4014000000000006|43.14|2|0|0.0|1|2|2|14|0|0.5313716327819608|0.2868646960640461|1.8627657927927288|-1.30946183507975|1|0|False|1|1
69041|9-phenylacridine|c1ccc(-c2c3ccccc3nc3ccccc23)cc1|20|255.32|5.055000000000003|12.89|1|0|0.0|1|4|4|20|0|0.4333659851725885|0.1865003711771721|1.541151949237591|-0.28983261606554|0|0|False|1|1
69043|3-nitrophthalic acid|O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O|15|211.129|0.9912|117.74|4|2|0.0|3|1|1|15|0|0.5680355095516045|0.4079133916236748|1.9293035330050987|-0.6856139189922733|1|0|False|1|1
69044|5-methyl-1,2,3-trinitrobenzene|Cc1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1|16|227.132|1.7196199999999997|129.42000000000002|6|0|0.1428571428571428|3|1|1|16|0|0.5701986965935285|0.3277834428694146|2.454039657337076|-0.797876935446175|1|0|False|1|1
69045|4-[(4-aminophenyl)-phenylmethyl]aniline|Nc1ccc(C(c2ccccc2)c2ccc(N)cc2)cc1|21|274.367|4.031200000000003|52.04|2|2|0.0526315789473684|3|3|3|21|0|0.5593466636299922|0.4985181036820185|1.7543181182566787|-0.1740450504669428|1|0|True|1|1
69046|4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol|Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1|21|277.32300000000004|3.673000000000002|53.35|3|2|0.0555555555555555|3|3|3|21|0|0.7676233654588757|0.6158826615023977|2.0624925485532284|-0.3277047047887666|1|0|False|1|1
69047|4-[bis(4-hydroxyphenyl)methyl]phenol|Oc1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1|22|292.334|3.983600000000002|60.69|3|3|0.0526315789473684|3|3|3|22|0|0.6397713453174865|0.5826470966515586|1.6577336561338711|0.1608707927805409|1|0|False|1|1
69048|4-[bis[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline|CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1|28|373.5440000000001|5.064800000000005|9.72|3|0|0.28|6|3|3|28|0|0.5589701505981293|0.4101897215863254|1.830655080544784|-0.360093547037282|0|0|True|1|1
69049|3-amino-1,1-diphenylurea|NNC(=O)N(c1ccccc1)c1ccccc1|17|227.267|2.4080000000000004|58.36|2|2|0.0|2|2|2|17|0|0.4699546029496896|0.4049659063661531|1.951940051228311|-1.0190594751161468|1|0|False|1|1
69054|2-(1-hydroxynaphthalen-2-yl)naphthalen-1-ol|Oc1c(-c2ccc3ccccc3c2O)ccc2ccccc12|22|286.33|5.071200000000003|40.46|2|2|0.0|1|4|4|22|0|0.5125254920985352|0.3623114760748581|1.838793067361612|0.2152572343181636|0|0|False|1|1
69056|9,10-dimethylphenanthrene|Cc1c(C)c2ccccc2c2ccccc12|16|206.288|4.609840000000004|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.4704529953847985|-0.0500430246579187|1|0|False|1|1
69057|2,7-dinitroanthracene-9,10-dione|O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2cc([N+](=O)[O-])ccc21|22|298.21000000000004|2.2784000000000004|120.42000000000002|6|0|0.0|2|3|2|22|0|0.5282100395644984|0.4775334540967317|2.151572587955988|-0.3665431632891817|1|0|True|1|1
69065|naphthalene-1,4-dicarboxylic acid|O=C(O)c1ccc(C(=O)O)c2ccccc12|16|216.192|2.2362|74.6|2|2|0.0|2|2|2|16|0|0.8067060229560106|0.4112111272496149|1.6545219019217594|-0.0676961001915374|1|0|False|1|1
69074|2,4,6-trinitrobenzaldehyde|O=Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|17|241.11499999999995|1.2236999999999998|146.49|7|0|0.0|4|1|1|17|0|0.4367552021390387|0.2944821214890059|2.6183165818405563|-0.5257556338477647|1|0|False|1|1
69079|1,3,3-triphenylpropan-1-one|O=C(CC(c1ccccc1)c1ccccc1)c1ccccc1|22|286.374|5.091500000000004|17.07|1|0|0.0952380952380952|5|3|3|22|0|0.5968875865773743|0.289768167065511|1.5990095110329126|-0.2546956410855455|0|0|False|1|1
69080|N-benzyl-N-phenylaniline|c1ccc(CN(c2ccccc2)c2ccccc2)cc1|20|259.35200000000003|5.024900000000004|3.24|1|0|0.0526315789473684|4|3|3|20|0|0.6352147986190381|0.3773079344599842|1.5037877460898663|-0.541074175949055|0|0|False|1|1
69082|ethyl(diphenyl)phosphane|CCP(c1ccccc1)c1ccccc1|15|214.248|3.139200000000001|0.0|0|0|0.1428571428571428|3|2|2|15|0|0.6884479237257494|0.2782217759078274|2.192544657265456|-0.1192326935495933|1|0|False|1|1
69087|1,3-dinaphthalen-1-ylurea|O=C(Nc1cccc2ccccc12)Nc1cccc2ccccc12|24|312.372|5.637000000000003|41.13|1|2|0.0|2|4|4|24|0|0.4940888344443271|0.3347547903853118|1.6205008499124318|-0.8375579893888873|0|0|False|1|1
69093|N-(2,4,6-tribromophenyl)acetamide|CC(=O)Nc1c(Br)cc(Br)cc1Br|13|371.854|3.932500000000001|29.1|1|1|0.125|1|1|1|13|0|0.7957813534240205|0.2166473236395031|2.1902234604160657|-0.8439755665812924|1|0|False|1|1
69095|5-methyl-4-[(4-nitrophenyl)diazenyl]benzene-1,3-diol|Cc1cc(O)cc(O)c1N=Nc1ccc([N+](=O)[O-])cc1|20|273.248|3.729820000000001|108.32000000000002|6|2|0.0769230769230769|3|2|2|20|0|0.5040782803921079|0.6311398448718147|2.5768595716152127|-0.5114252978070201|1|0|True|1|1
69096|3-(7H-purin-6-ylsulfanyl)propanoic acid|O=C(O)CCSc1ncnc2nc[nH]c12|15|224.24500000000003|0.9196999999999996|91.76|5|2|0.25|4|2|2|15|0|0.5923197754083049|0.6716565192748092|2.6236680025248464|-1.115457502895033|1|0|False|1|1
69103|2,3,5-trichlorobenzene-1,4-diol|Oc1cc(Cl)c(O)c(Cl)c1Cl|11|213.447|3.0579999999999994|40.46|2|2|0.0|0|1|1|11|0|0.5135496459231782|0.2320278737509568|2.492210226407119|0.4934592353592544|1|0|False|1|1
69106|2,3,5-tribromoaniline|Nc1cc(Br)cc(Br)c1Br|10|329.817|3.5563|26.02|1|1|0.0|0|1|1|10|0|0.5714283187238377|0.194329922788176|2.5948764672672286|-0.06174623883748|1|0|False|1|1
69107|4-amino-2,6-dibromophenol|Nc1cc(Br)c(O)c(Br)c1|10|266.92|2.4994|46.25|2|2|0.0|0|1|1|10|0|0.5599522614133905|0.2527481905206222|2.330936822296815|0.1793306504330201|1|0|False|1|1
69115|1-iodo-2-nitrobenzene|O=[N+]([O-])c1ccccc1I|10|249.00699999999995|2.1994|43.14|2|0|0.0|1|1|1|10|0|0.4346469827065539|0.2098671082136943|2.129259110265256|-1.5840627686923998|1|0|False|1|1
69116|2-amino-3,5-diiodobenzoic acid|Nc1c(I)cc(I)cc1C(=O)O|12|388.9300000000001|2.1762|63.32000000000001|2|2|0.0|1|1|1|12|0|0.5721863451632632|0.3174201674130301|2.7084924298941893|-0.5801299828810415|1|0|False|1|1
69121|4-nitrophthalic acid|O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O|15|211.129|0.9912|117.74|4|2|0.0|3|1|1|15|0|0.5680355095516045|0.4079133916236748|1.8042585625908991|-0.9894626396136534|1|0|False|1|1
69122|2-nitroterephthalic acid|O=C(O)c1ccc(C(=O)O)c([N+](=O)[O-])c1|15|211.129|0.9912|117.74|4|2|0.0|3|1|1|15|0|0.5680355095516045|0.4079133916236748|1.814699982709243|-0.9521906277718468|1|0|False|1|1
69124|N-(2,4-dinitrophenyl)acetamide|CC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|16|225.16|1.4613999999999998|115.38|5|1|0.125|3|1|1|16|0|0.6169698274065106|0.4300467889194894|1.9240462775461344|-1.8051961217133004|1|0|False|1|1
69125|1-(chloromethyl)-2,4-dinitrobenzene|O=[N+]([O-])c1ccc(CCl)c([N+](=O)[O-])c1|14|216.58|2.2418000000000005|86.28|4|0|0.1428571428571428|3|1|1|14|0|0.4404309954583524|0.3687021609107678|2.2503367187482706|-1.38846453190125|1|0|False|1|1
69145|bis(3-aminophenyl)methanone|Nc1cccc(C(=O)c2cccc(N)c2)c1|16|212.252|2.082|69.11|3|2|0.0|2|2|2|16|0|0.5911544358272061|0.4987340472849979|1.8107146291944856|-0.4197434326084375|1|0|False|1|1
69146|(4-methoxyphenyl)-phenylmethanone|COc1ccc(C(=O)c2ccccc2)cc1|16|212.248|2.926200000000001|26.3|2|0|0.0714285714285714|3|2|2|16|0|0.731057588748956|0.2950130578214288|1.2536675388934846|-0.4144752972072376|1|0|False|1|1
69147|4-benzoylbenzoic acid|O=C(O)c1ccc(C(=O)c2ccccc2)cc1|17|226.231|2.615800000000001|54.37|2|1|0.0|3|2|2|17|0|0.8182684799435559|0.4258790246322769|1.3497463895328643|-0.1952926088435882|1|0|False|1|1
69148|bis(4-methylphenyl)methanone|Cc1ccc(C(=O)c2ccc(C)cc2)cc1|16|210.276|3.534440000000002|17.07|1|0|0.1333333333333333|2|2|2|16|0|0.6928341090210298|0.2078241991286608|1.3083269368867931|-0.4651966047199876|1|0|False|1|1
69149|bis(4-aminophenyl)methanone|Nc1ccc(C(=O)c2ccc(N)cc2)cc1|16|212.252|2.082|69.11|3|2|0.0|2|2|2|16|0|0.5911544358272061|0.4987340472849979|1.6401669368867928|-0.2336746370922937|1|0|False|1|1
69150|bis(4-hydroxyphenyl)methanone|O=C(c1ccc(O)cc1)c1ccc(O)cc1|16|214.22|2.3288|57.53|3|2|0.0|2|2|2|16|0|0.7541182695139826|0.4878352624740009|1.5710777061175616|0.103088321943625|1|0|False|1|1
69158|2-[(2-aminobenzoyl)amino]benzoic acid|Nc1ccccc1C(=O)Nc1ccccc1C(=O)O|19|256.261|2.2193|92.42|3|3|0.0|3|2|2|19|0|0.7339632394342809|0.5074936395717705|1.5850860988220514|-0.7982755816181051|1|0|False|1|1
69159|2-nitro-N-(4-nitrophenyl)aniline|O=[N+]([O-])c1ccc(Nc2ccccc2[N+](=O)[O-])cc1|19|259.221|3.246600000000001|98.31|5|1|0.0|4|2|2|19|0|0.6707373025148469|0.7043600278776095|1.7988942265433856|-1.5784852932176316|1|0|False|1|1
69166|2-naphthalen-2-ylnaphthalene|c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1|20|254.332|5.660000000000004|0.0|0|0|0.0|1|4|4|20|0|0.4108902584094402|0.2446495510004335|1.3079005144632827|-0.15564327777953|0|0|False|1|1
69167|4-(4-hydroxy-3-methylphenyl)-2-methylphenol|Cc1cc(-c2ccc(O)c(C)c2)ccc1O|16|214.264|3.3816400000000013|40.46|2|2|0.1428571428571428|1|2|2|16|0|0.7635489315071863|0.343248457458679|1.834710713110569|0.2420522059520687|1|0|False|1|1
69168|6-phenylquinoline|c1ccc(-c2ccc3ncccc3c2)cc1|16|205.26|3.9018000000000015|12.89|1|0|0.0|1|3|3|16|0|0.5867415859352083|0.1994889614777859|1.4632734753483323|-0.8871203530780375|1|0|False|1|1
69170|2,3-dimethylanthracene|Cc1cc2cc3ccccc3cc2cc1C|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.731618709462044|-0.1715202813972125|1|0|False|1|1
69171|4-(dipropylamino)benzaldehyde|CCCN(CCC)c1ccc(C=O)cc1|15|205.301|3.125500000000001|20.31|2|0|0.4615384615384615|6|1|1|15|0|0.6649377737330238|0.213806402709399|2.0394144374852363|-0.7093052688477867|1|0|False|1|1
69173|1,4-diphenylpiperazine|c1ccc(N2CCN(c3ccccc3)CC2)cc1|18|238.33400000000003|3.013200000000001|6.48|2|0|0.25|2|3|2|18|0|0.7932469950646102|0.1784773295972366|1.2588953738525106|-0.8219529889147278|1|0|False|1|1
69174|1-benzyl-4-phenylbenzene|c1ccc(Cc2ccc(-c3ccccc3)cc2)cc1|19|244.337|4.944400000000004|0.0|0|0|0.0526315789473684|3|3|3|19|0|0.6115631438309264|0.3171039682937756|1.2059243135494242|-0.2354950991861631|1|0|False|1|1
69178|2-(tribromomethyl)quinoline|BrC(Br)(Br)c1ccc2ccccc2n1|14|379.87700000000007|4.5298000000000025|12.89|1|0|0.1|0|2|2|14|0|0.6127181367304898|0.2074058572042333|2.450836798709888|-0.7159866277789285|1|0|False|1|1
69179|2-bromo-1-naphthalen-2-ylethanone|O=C(CBr)c1ccc2ccccc2c1|14|249.10700000000003|3.417400000000001|17.07|1|0|0.0833333333333333|2|2|2|14|0|0.5883327760742939|0.2161028504457219|1.7448717395382936|-0.4484096199266786|1|0|False|1|1
69183|2-naphthalen-2-yloxynaphthalene|c1ccc2cc(Oc3ccc4ccccc4c3)ccc2c1|21|270.331|5.785300000000004|9.23|1|0|0.0|2|4|4|21|0|0.4479879298684254|0.1864849077324735|1.4633524904418709|-0.2532059085550285|0|0|False|1|1
69200|N-(2-bromo-4-methylphenyl)acetamide|CC(=O)Nc1ccc(C)cc1Br|12|228.089|2.715920000000001|29.1|1|1|0.2222222222222222|1|1|1|12|0|0.786079575248995|0.1859538638727047|1.6517208883309156|-1.7952057288457333|1|0|False|1|1
69224|2,4-ditert-butyl-6-methylphenol|Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O|16|220.356|4.295620000000005|20.23|1|1|0.6|0|1|1|16|0|0.6909972184662642|0.1644727097657784|2.121041936886794|-0.1036267636699125|1|0|False|1|1
69225|2-hydroxy-5-nitrobenzenesulfonic acid|O=[N+]([O-])c1ccc(O)c(S(=O)(=O)O)c1|14|219.174|0.5471|117.74|5|2|0.0|2|1|1|14|0|0.4255898476255215|0.3907113850909787|2.143026739538291|-1.0041436398375|1|0|False|1|1
69227|4-amino-3-nitrobenzenesulfonic acid|Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]|14|218.19|0.4237|123.53|5|2|0.0|2|1|1|14|0|0.3206644935493041|0.3836558836047372|2.1306805856921383|-1.4342301174009788|1|0|False|1|1
69228|4-hydroxy-3-nitrobenzenesulfonic acid|O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1O|14|219.174|0.5470999999999999|117.74|5|2|0.0|2|1|1|14|0|0.4255898476255216|0.3907113850909786|2.0899882779998293|-1.0175766609922858|1|0|False|1|1
69232|1,3-bis(2-methylphenyl)urea|Cc1ccccc1NC(=O)Nc1ccccc1C|18|240.306|3.947440000000002|41.13|1|2|0.1333333333333333|2|2|2|18|0|0.8195536689983203|0.3180050209504473|1.4008317155846743|-1.2572332383564335|1|0|False|1|1
69234|1,2-bis(2-methylphenyl)hydrazine|Cc1ccccc1NNc1ccccc1C|16|212.296|3.742440000000002|24.06|2|2|0.1428571428571428|3|2|2|16|0|0.7571873927553872|0.3509518633518452|1.7178568365523468|-0.7808250514249937|1|0|False|1|1
69272|2-bromo-1-(4-methylphenyl)ethanone|Cc1ccc(C(=O)CBr)cc1|11|213.074|2.572620000000001|17.07|1|0|0.2222222222222222|2|1|1|11|0|0.5446029834485254|0.1463915794543987|1.6730203362972311|-0.7508096263777091|1|0|False|1|1
69276|1-(dibromomethyl)-4-nitrobenzene|O=[N+]([O-])c1ccc(C(Br)Br)cc1|12|294.92999999999995|3.3832000000000013|43.14|2|0|0.1428571428571428|2|1|1|12|0|0.4766420574241305|0.238941979496693|2.245465599869375|-0.9693836553538332|1|0|False|1|1
69282|benzylsulfonylmethylbenzene|O=S(=O)(Cc1ccccc1)Cc1ccccc1|17|246.331|2.801600000000001|34.14|2|0|0.1428571428571428|4|2|2|17|0|0.830963663973208|0.3425853665692741|1.5637362835674011|-0.8434046585440588|1|0|False|1|1
69284|1-nitro-3-phenoxybenzene|O=[N+]([O-])c1cccc(Oc2ccccc2)c1|16|215.208|3.387100000000002|52.370000000000005|3|0|0.0|3|2|2|16|0|0.5820708779863214|0.4315934202757221|1.5288116860506715|-1.258889875532062|1|0|False|1|1
69288|N,N'-diphenyloxamide|O=C(Nc1ccccc1)C(=O)Nc1ccccc1|18|240.262|2.2638|58.2|2|2|0.0|2|2|2|18|0|0.7909393353332632|0.4095823582310144|1.3201069383039012|-0.9492387147742776|1|0|False|1|1
69292|2-[(4-nitrophenyl)methyl]pyridine|O=[N+]([O-])c1ccc(Cc2ccccn2)cc1|16|214.224|2.5806000000000004|56.03|3|0|0.0833333333333333|3|2|2|16|0|0.5824501425487659|0.4350361213846185|1.760150816485455|-1.5449196206025002|1|0|False|1|1
69294|1-methyl-4-(4-methylphenyl)sulfanylbenzene|Cc1ccc(Sc2ccc(C)cc2)cc1|15|214.33300000000003|4.454640000000003|0.0|1|0|0.1428571428571428|2|2|2|15|0|0.7111534244798285|0.2873883919582164|1.525199592389873|-0.8277471258365932|1|0|False|1|1
69295|1,3-bis(4-methylphenyl)urea|Cc1ccc(NC(=O)Nc2ccc(C)cc2)cc1|18|240.30600000000004|3.947440000000002|41.13|1|2|0.1333333333333333|2|2|2|18|0|0.8195536689983203|0.3180050209504473|1.3421891816480225|-1.1022915752256557|1|0|False|1|1
69297|N,N-dibenzylhydroxylamine|ON(Cc1ccccc1)Cc1ccccc1|16|213.28|3.078000000000002|23.47|2|1|0.1428571428571428|4|2|2|16|0|0.7888414047357074|0.3623098978958821|1.7025177061175611|-0.1855695096369437|1|0|False|1|1
69298|N,N'-diphenylpropanediamide|O=C(CC(=O)Nc1ccccc1)Nc1ccccc1|19|254.28900000000004|2.653900000000001|58.2|2|2|0.0666666666666666|4|2|2|19|0|0.8239692184069527|0.4756003079698159|1.4074525798881543|-0.8679564574113683|1|0|False|1|1
69299|1-anilino-3-phenylurea|O=C(NNc1ccccc1)Nc1ccccc1|17|227.267|2.8352000000000004|53.16|2|3|0.0|3|2|2|17|0|0.7060839634837086|0.3899216174944583|1.5597047356867098|-1.566015106631|1|0|False|1|1
69315|1,4-bis(phenylmethoxy)benzene|c1ccc(COc2ccc(OCc3ccccc3)cc2)cc1|22|290.362|4.844600000000003|18.46|2|0|0.1|6|3|3|22|0|0.6461529426074285|0.3576979024528506|1.215354134454218|-0.36411897300905|1|0|False|1|1
69316|benzyl-(4-hydroxyphenyl)azanium;chloride|Oc1ccc([NH2+]Cc2ccccc2)cc1|15|200.26100000000005|1.7873|36.84|1|2|0.0769230769230769|3|2|2|15|0|0.5748986199833889|0.3142080780942067|3.0646006013213984|0.1833504618815266|1|0|True|1|1
69317|2-phenylsulfanylethylsulfanylbenzene|c1ccc(SCCSc2ccccc2)cc1|16|246.40000000000003|4.571000000000003|0.0|2|0|0.1428571428571428|5|2|2|16|0|0.5596171163959706|0.4156774071406447|1.7067891145607843|-0.7944365422709436|1|0|False|1|1
69324|N-phenyltetradecanamide|CCCCCCCCCCCCCC(=O)Nc1ccccc1|22|303.48999999999995|6.326200000000006|29.1|1|1|0.65|13|1|1|22|0|0.4239805940786887|0.1889997282038289|1.602538982186756|-0.6048138470035818|0|0|False|1|1
69335|1,4-bis(bromomethyl)benzene|BrCc1ccc(CBr)cc1|10|263.96|3.4764000000000017|0.0|0|0|0.25|2|1|1|10|0|0.7171470176457416|0.1922391856008522|2.032313322719469|-0.20280502658041|1|0|False|1|1
69373|1,3-bis(bromomethyl)benzene|BrCc1cccc(CBr)c1|10|263.96|3.4764000000000017|0.0|0|0|0.25|2|1|1|10|0|0.7171470176457416|0.1922391856008522|2.133429806235952|-0.33533243062381|1|0|False|1|1
69432|4-chloro-N-(4-chlorophenyl)-N-methylbenzenesulfonamide|CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1|19|316.209|3.818500000000002|37.38|2|0|0.0769230769230769|3|2|2|19|0|0.8631089307136803|0.3602013769432339|1.6958353340570618|-1.6795934980036211|1|0|False|1|1
69433|4-amino-N-(3-methyl-1,2-thiazol-5-yl)benzenesulfonamide|Cc1cc(NS(=O)(=O)c2ccc(N)cc2)sn1|17|269.351|1.83452|85.08|5|2|0.1|3|2|2|17|0|0.8324588382757651|0.6865281816474004|2.4598377766032407|-1.6917753446100294|1|0|False|1|1
69436|2-sulfamoylbenzoic acid|NS(=O)(=O)c1ccccc1C(=O)O|13|201.203|0.0321999999999999|97.46|3|2|0.0|2|1|1|13|0|0.7049457019510034|0.3290000263055955|1.7529008359816751|-1.0698778478314075|1|0|False|1|1
69437|1,2,2-triphenylethenylbenzene|c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1|26|332.446|6.694000000000006|0.0|0|0|0.0|4|4|4|26|0|0.3649918591417503|0.3227122632818359|1.194119330154091|-0.0984496643699269|0|0|False|1|1
69440|1,2,5,6-tetrahydroxyanthracene-9,10-dione|O=C1c2ccc(O)c(O)c2C(=O)c2ccc(O)c(O)c21|20|272.212|1.2843999999999998|115.06|6|4|0.0|0|3|2|20|0|0.4581921386248092|0.351085779012952|2.3545435146615947|0.8767200116562|1|0|True|1|1
69442|2,4-dimethyl-1,3,5-trinitrobenzene|Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]|17|241.159|2.02804|129.42000000000002|6|0|0.25|3|1|1|17|0|0.587252257951827|0.3343810596111025|2.5218773152931497|-0.8183853606325177|1|0|False|1|1
69444|1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;iodide|CCN1C(=Cc2cc[n+](CC)c3ccccc23)C=Cc2ccccc21|25|327.451|5.041400000000005|7.12|1|0|0.1739130434782608|3|4|3|25|0|0.6112259590099585|0.2159128151461623|2.842001288863681|-0.266075101039996|0|0|True|1|1
69445|1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline|CCN1C(=Cc2cc[n+](CC)c3ccccc23)C=Cc2ccccc21|25|327.451|5.041400000000005|7.12|1|0|0.1739130434782608|3|4|3|25|0|0.6112259590099585|0.2159128151461623|2.842001288863681|-0.266075101039996|0|0|True|1|1
69448|N-naphthalen-1-ylbenzamide|O=C(Nc1cccc2ccccc12)c1ccccc1|19|247.297|4.092100000000002|29.1|1|1|0.0|2|3|3|19|0|0.7256074642600703|0.3190453878780107|1.3306148775904525|-1.1426732468192262|1|0|False|1|1
69456|1,2,4,5-tetra(propan-2-yl)benzene|CC(C)c1cc(C(C)C)c(C(C)C)cc1C(C)C|18|246.438|6.1802000000000055|0.0|0|0|0.6666666666666666|4|1|1|18|0|0.5947502947960704|0.2149911645394341|1.978239397847288|-0.0045920875569444|0|0|False|1|1
69457|anthracene-1,4-dione|O=C1C=CC(=O)c2cc3ccccc3cc21|16|208.216|2.7750000000000004|34.14|2|0|0.0|0|3|2|16|0|0.6666865370740799|0.2581501512708019|2.069573224512212|0.4218272468892812|1|0|True|1|1
69462|7-hydroxyphenoxazin-3-one|O=c1ccc2nc3ccc(O)cc3oc-2c1|16|213.192|1.9984|63.33|4|1|0.0|0|3|1|16|0|0.5799002585891837|0.3576096552680873|2.327993625850004|-0.0594970316150187|1|0|False|1|1
69463|2-chloro-1-(4-phenylphenyl)ethanone|O=C(CCl)c1ccc(-c2ccccc2)cc1|16|230.694|3.775100000000002|17.07|1|0|0.0714285714285714|3|2|2|16|0|0.5794932180255584|0.2293355507599957|1.5257414519369608|-0.532692989314875|1|0|False|1|1
69469|4-sulfobenzoic acid|O=C(O)c1ccc(S(=O)(=O)O)cc1|13|202.187|0.6315000000000001|91.67|3|2|0.0|2|1|1|13|0|0.686072281400036|0.337124188522142|1.599180021502038|-0.4755474471103846|1|0|False|1|1
69473|1-N-[4-(dimethylamino)phenyl]-4-N,4-N-dimethylbenzene-1,4-diamine|CN(C)c1ccc(Nc2ccc(N(C)C)cc2)cc1|19|255.365|3.5622000000000025|18.51|3|1|0.25|4|2|2|19|0|0.9008311153397144|0.4422309838408701|1.670277059710909|-0.8349953852592051|1|0|True|1|1
69495|4,5,6,7-tetrachloro-3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one|O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21|28|456.1080000000002|6.173700000000003|66.76|4|2|0.05|2|4|3|28|0|0.2750259875305703|0.7941269482236795|2.789582769437887|0.4210229707007213|0|1|False|1|1
69497|1-(benzenesulfonyl)-4-methylbenzene|Cc1ccc(S(=O)(=O)c2ccccc2)cc1|16|232.30400000000003|2.827820000000001|34.14|2|0|0.0769230769230769|2|2|2|16|0|0.7975109996418318|0.296497466596826|1.4292623215021791|-1.2503421748226746|1|0|False|1|1
69498|3,4-dichloro-N-(4-chlorophenyl)benzenesulfonamide|O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1|19|336.62700000000007|4.447600000000001|46.17|2|1|0.0|3|2|2|19|0|0.899900864260754|0.4634787756698327|1.6420803044712642|-2.0841985178423683|1|0|False|1|1
69500|2-(diethylamino)-1-phenothiazin-10-ylethanone|CCN(CC)CC(=O)N1c2ccccc2Sc2ccccc21|22|312.43800000000005|4.157700000000004|23.550000000000004|3|0|0.2777777777777778|4|3|2|22|0|0.8467975643536992|0.4160642323065717|2.2321321483955483|-1.1848314597602636|1|0|False|1|1
69502|9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one|CC(C)=CCc1c2ccoc2c(O)c2oc(=O)ccc12|20|270.284|3.7535000000000025|63.580000000000005|4|1|0.1875|2|3|3|20|0|0.5686193856253974|0.6714320693419864|2.982005630556273|2.0224102487016444|1|0|False|1|1
69503|naphthalen-1-yl(phenyl)methanone|O=C(c1ccccc1)c1cccc2ccccc12|18|232.282|4.070800000000002|17.07|1|0|0.0|2|3|3|18|0|0.6085507183252764|0.2341185872277894|1.410620941231393|-0.5296288584796279|1|0|False|1|1
69506|5-chloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide|O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1O|19|316.571|4.604700000000003|49.33|2|2|0.0|2|2|2|19|0|0.8500546972310038|0.4332624366085913|1.6773560441162338|-1.5946343138004213|1|0|False|1|1
69508|quinoline-2,3-dicarboxylic acid|O=C(O)c1cc2ccccc2nc1C(=O)O|16|217.18|1.6312|87.49|3|2|0.0|2|2|2|16|0|0.7976809533802209|0.4964663741498591|1.8734925312923885|-0.5511365818933313|1|0|False|1|1
69509|5-methoxy-6-methyl-2-phenylchromen-7-one|COc1c2ccc(-c3ccccc3)oc-2cc(=O)c1C|20|266.296|3.728620000000002|39.44|3|0|0.1176470588235294|2|3|1|20|0|0.7091548022095079|0.2783616400682571|2.19274332575581|0.423767893445095|1|0|False|1|1
69510|6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol|COc1cc2c(c(O)c1OC)CNCC2|15|209.24499999999995|1.0551|50.72|4|2|0.4545454545454545|2|2|1|15|0|0.7642201789758635|0.3793024052779528|2.496607844078641|1.0346451483428936|1|0|True|1|1
69512|2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol;chloride|COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC)c1O|24|331.30000000000007|3.220500000000001|110.68000000000002|6|4|0.1176470588235294|3|3|3|24|0|0.5453015585901113|0.5152540757521024|2.9444656711228863|1.4637760951915666|1|0|False|1|1
69513|3,5-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-7-one|COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O)cc(OC)c1O|24|330.2920000000001|2.5456000000000008|109.36|7|3|0.1176470588235294|3|3|1|24|0|0.6767347578526381|0.3780037427234393|2.800165671122885|1.0405328408720085|1|0|False|1|1
69516|naphthalen-2-yl(phenyl)methanone|O=C(c1ccccc1)c1ccc2ccccc2c1|18|232.282|4.070800000000002|17.07|1|0|0.0|2|3|3|18|0|0.6085507183252764|0.2341185872277894|1.4188032344099106|-0.3482523098770445|1|0|False|1|1
69518|N-(2-benzamidoethyl)benzamide|O=C(NCCNC(=O)c1ccccc1)c1ccccc1|20|268.31600000000003|1.8464|58.2|2|2|0.125|5|2|2|20|0|0.8129899948777196|0.4895200366174905|1.3859046548078826|-0.6406028869109999|1|0|False|1|1
69539|N,N-diethyl-4-methylbenzenesulfonamide|CCN(CC)S(=O)(=O)c1ccc(C)cc1|15|227.329|2.02552|37.38|2|0|0.4545454545454545|4|1|1|15|0|0.7889095680898017|0.2409649674512355|1.6320523495731472|-1.9409573299925205|1|0|False|1|1
69542|1-(trichloromethyl)-2-(trifluoromethyl)benzene|FC(F)(F)c1ccccc1C(Cl)(Cl)Cl|14|263.473|4.532100000000001|0.0|0|0|0.25|0|1|1|14|0|0.6032044218359595|0.1721109842241981|2.362176739538292|-0.8282864345475071|1|0|False|1|1
69543|1,2,3,4,5-pentafluoro-6-methylsulfonylbenzene|CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F|15|246.15599999999995|1.7856000000000003|34.14|2|0|0.1428571428571428|1|1|1|15|0|0.3274290628902399|0.1957676430718681|2.569179688450486|-0.9443854312205734|1|0|False|1|1
69544|3,4,5,6-tetrafluorophthalic acid|O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O|16|238.092|1.6394000000000002|74.6|2|2|0.0|2|1|1|16|0|0.4662295223554816|0.2950740397768137|2.329604114560784|-0.2735332578520687|1|0|False|1|1
69546|1-(2,3,4,5,6-pentafluorophenyl)ethanone|CC(=O)c1c(F)c(F)c(F)c(F)c1F|14|210.101|2.5847000000000007|17.07|1|0|0.125|1|1|1|14|0|0.3010942042192135|0.1360843419265242|2.377851135142688|-0.37523513481165|1|0|False|1|1
69547|2,3,4,5,6-pentafluorobenzamide|NC(=O)c1c(F)c(F)c(F)c(F)c1F|14|211.089|1.481|43.09|1|1|0.0|1|1|1|14|0|0.4264052080172012|0.198204546292823|2.390182124153677|-0.7670887144995427|1|0|False|1|1
69548|2,3,5,6-tetrafluoro-4-methylbenzoic acid|Cc1c(F)c(F)c(C(=O)O)c(F)c1F|14|208.11|2.24962|37.3|1|1|0.125|1|1|1|14|0|0.5672344215851812|0.1928258227640347|2.425976409867962|-0.3159514621233499|1|0|False|1|1
69549|2,3,5,6-tetrafluoroterephthalic acid|O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F|16|238.092|1.6394000000000002|74.6|2|2|0.0|2|1|1|16|0|0.6062203592293939|0.2950740397768137|2.3063752035313545|-0.2312359211843812|1|0|False|1|1
69550|2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid|Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O|17|238.203|-1.4816999999999998|99.12|7|1|0.3333333333333333|2|2|2|17|0|0.6873471058074695|0.4615427462894192|2.318881966455942|-1.2248789227072414|1|0|False|1|1
69553|2-(2,3,4,5,6-pentafluorophenyl)acetic acid|O=C(O)Cc1c(F)c(F)c(F)c(F)c1F|15|226.1|2.0092000000000003|37.3|1|1|0.125|2|1|1|15|0|0.4754398795669808|0.2101549321316319|2.37668939410756|-0.2920457802164533|1|0|False|1|1
69554|2-(2,3,4,5,6-pentafluorophenyl)acetonitrile|N#CCc1c(F)c(F)c(F)c(F)c1F|14|207.101|2.44818|23.79|1|0|0.125|1|1|1|14|0|0.3938617200827679|0.1454874646194382|2.696503662615216|-0.7498414663792071|1|0|False|1|1
69555|2-(2,3,4,5,6-pentafluorophenyl)ethanol|OCCc1c(F)c(F)c(F)c(F)c1F|14|212.117|1.9169|20.23|1|1|0.25|2|1|1|14|0|0.4507532510007814|0.1794011359298326|2.5090998164613687|0.0182271004680785|1|0|False|1|1
69561|4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide|Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O|19|319.28600000000006|-0.4175999999999997|146.34|5|3|0.1428571428571428|2|1|1|19|0|0.6335964420893467|0.3568587464205628|2.605809663655449|-1.0217210207359313|0|0|False|1|1
69562|1-methoxy-4-nitro-2-(trifluoromethyl)benzene|COc1ccc([N+](=O)[O-])cc1C(F)(F)F|15|221.134|2.622200000000001|52.370000000000005|3|0|0.25|2|1|1|15|0|0.5693059325959285|0.2830180877712324|1.922131935371965|-1.4472165366069667|1|0|False|1|1
69563|2,5-difluoroterephthalic acid|O=C(O)c1cc(F)c(C(=O)O)cc1F|14|202.112|1.3612000000000002|74.6|2|2|0.0|2|1|1|14|0|0.7587024904551932|0.2828388514790333|1.9081498164613693|-0.7038880387522715|1|0|False|1|1
69566|2,2,2-trifluoro-1-(3-nitrophenyl)ethanone|O=C(c1cccc([N+](=O)[O-])c1)C(F)(F)F|15|219.118|2.3398000000000003|60.21|3|0|0.125|2|1|1|15|0|0.4353465809409285|0.2899323781550707|2.073246728271372|-1.4147469004586668|1|0|False|1|1
69586|10-benzhydrylideneanthracen-9-one|O=C1c2ccccc2C(=C(c2ccccc2)c2ccccc2)c2ccccc21|28|358.44000000000005|6.238400000000005|17.07|1|0|0.0|2|5|4|28|0|0.3650250966399809|0.2357532482330785|1.8093259353556963|0.0207213131022464|0|0|False|1|1
69588|4,5-diphenyl-1H-imidazole|c1ccc(-c2nc[nH]c2-c2ccccc2)cc1|17|220.27500000000003|3.743700000000002|28.68|1|1|0.0|2|3|3|17|0|0.6997667593059416|0.30872398490999|1.828068391795308|-0.5476087743512118|1|0|False|1|1
69594|4-chlorobenzene-1,3-disulfonamide|NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1|15|270.719|-0.3651999999999997|120.32|4|2|0.0|2|1|1|15|0|0.7617428385089557|0.3873206047899785|2.020252956860597|-2.0195538431764337|1|0|False|1|1
69596|1-chloro-2-iodo-4-(trifluoromethyl)benzene|FC(F)(F)c1ccc(Cl)c(I)c1|12|306.452|3.963400000000001|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.6364435072626163|0.1803051148294202|2.1552358542118064|-1.724162461012175|1|0|False|1|1
69680|4-bromo-2,6-dichloroaniline|Nc1c(Cl)cc(Br)cc1Cl|10|240.915|3.3381|26.02|1|1|0.0|0|1|1|10|0|0.6921561072696051|0.176727105105131|2.12576344951575|-0.99638159072028|1|0|False|1|1
69683|4-bromobenzamide|NC(=O)c1ccc(Br)cc1|10|200.035|1.548|43.09|1|1|0.0|1|1|1|10|0|0.7335677023431018|0.1961060715847117|1.431874494880642|-1.1192485130017498|1|0|False|1|1
69693|1,2,2-trichloroethenylbenzene|ClC(Cl)=C(Cl)c1ccccc1|11|207.487|4.0291000000000015|0.0|0|0|0.0|1|1|1|11|0|0.6521811130565068|0.1691319952685996|2.350457259374153|-0.3627877174514636|1|0|False|1|1
69696|4-bromobenzenesulfonamide|NS(=O)(=O)c1ccc(Br)cc1|11|236.09|1.0965000000000005|60.16|2|1|0.0|1|1|1|11|0|0.7930015793066669|0.2613088603243403|1.5987319012839674|-1.6125069877748637|1|0|False|1|1
69699|2-bromo-1-fluoro-4-nitrobenzene|O=[N+]([O-])c1ccc(F)c(Br)c1|11|219.997|2.4964000000000004|43.14|2|0|0.0|1|1|1|11|0|0.5384709356368972|0.2040925640064708|1.8842825644139405|-2.3745882006886365|1|0|False|1|1
69730|1-iodo-2,4-dinitrobenzene|O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1|13|294.004|2.1076|86.28|4|0|0.0|2|1|1|13|0|0.4745896016294644|0.3703633174883775|2.3237044558911784|-1.5685741745634618|1|0|False|1|1
69735|4-amino-2-nitrobenzenesulfonic acid|Nc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1|14|218.19|0.4237|123.53|5|2|0.0|2|1|1|14|0|0.3206644935493041|0.3836558836047372|2.322195970307522|-1.1743929332478356|1|0|False|1|1
69739|2-amino-4-(trifluoromethyl)benzamide|NC(=O)c1ccc(C(F)(F)F)cc1N|14|204.15099999999995|1.3865|69.11|2|2|0.125|1|1|1|14|0|0.6783293680867127|0.2629480599037477|2.041472893384446|-1.1775686391655498|1|0|False|1|1
69742|4-(dimethylamino)-1-phenylpyrrolidin-2-one|CN(C)C1CC(=O)N(c2ccccc2)C1|15|204.273|1.3535|23.550000000000004|2|0|0.4166666666666667|2|2|1|15|2|0.7257696366749745|0.1829981387329177|2.5067537721408577|-1.3257148961291196|1|0|False|1|1
69744|9-chloroanthracene|Clc1c2ccccc2cc2ccccc12|15|212.679|4.6464000000000025|0.0|0|0|0.0|0|3|3|15|0|0.476239910717608|0.2534998039984939|1.648201999922799|-0.31173355444756|1|0|False|1|1
69745|(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol|NC(CO)C(O)c1ccc([N+](=O)[O-])cc1|15|212.205|-0.0521999999999996|109.62|5|3|0.3333333333333333|4|1|1|15|4|0.4783833677139952|0.4020228236004597|2.903300625338833|-0.0631042867562333|1|0|False|1|1
69747|2-N-(3-chlorophenyl)-1,3,5-triazine-2,4-diamine|Nc1ncnc(Nc2cccc(Cl)c2)n1|15|221.651|1.8508|76.72|5|2|0.0|2|2|2|15|0|0.8094845999468867|0.6065430034248857|2.0582039595910366|-1.86545977673572|1|0|False|1|1
69748|1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol|OC(c1ccccc1)(C(F)(F)F)C(F)(F)F|16|244.1339999999999|2.998800000000001|20.23|1|1|0.3333333333333333|1|1|1|16|0|0.7526968613480362|0.1749821559462944|2.1651244603389515|-0.4250504250878812|1|0|False|1|1
69749|2-(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol|CC(C)(C)CC(C)(C)c1cc(O)ccc1O|16|222.328|3.811600000000003|40.46|2|2|0.5714285714285714|2|1|1|16|0|0.7468828837901091|0.2636066894163984|2.3680888130594013|0.1890961664620062|1|0|False|1|1
69751|10-methylacridin-9-one|Cn1c2ccccc2c(=O)c2ccccc21|16|209.248|2.691700000000001|22.0|2|0|0.0714285714285714|0|3|3|16|0|0.521637937186414|0.2563456280956789|1.661021385047329|-0.0972450869926625|1|0|False|1|1
69752|4-chloro-3-phenyl-2,1-benzoxazole|Clc1cccc2noc(-c3ccccc3)c12|16|229.666|4.148200000000002|26.03|2|0|0.0|1|3|3|16|0|0.6266308985958802|0.2855239304297752|2.0443055948246|-1.114644173135006|1|0|False|1|1
69753|1-phenylbutylbenzene|CCCC(c1ccccc1)c1ccccc1|16|210.32|4.618600000000003|0.0|0|0|0.25|4|2|2|16|0|0.6904717805858405|0.2934901462478212|1.4965340727296734|-0.1671346244304312|1|0|False|1|1
69754|ethoxy(diphenyl)phosphane|CCOP(c1ccccc1)c1ccccc1|16|230.247|3.070800000000002|9.23|1|0|0.1428571428571428|4|2|2|16|0|0.7333369486502268|0.2080330140504231|2.331333418065189|-0.1438067590789312|1|0|False|1|1
69755|2-[dichloro(fluoro)methyl]sulfanylisoindole-1,3-dione|O=C1c2ccccc2C(=O)N1SC(F)(Cl)Cl|16|280.107|2.9892000000000003|37.38|3|0|0.1111111111111111|2|2|1|16|0|0.4745400004190716|0.2772906961243682|2.694897312557634|-0.4676554028106874|1|0|False|1|1
69756|6-(5-nitrofuran-2-yl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(-c2ccc([N+](=O)[O-])o2)n1|16|222.164|0.2041999999999998|146.99|8|2|0.0|2|2|2|16|0|0.5404568565334668|0.3696517491796224|2.6450757480756035|-1.4259665024084376|1|0|False|1|1
69759|N-cyclohexyl-4-ethoxyaniline|CCOc1ccc(NC2CCCCC2)cc1|16|219.32799999999992|3.829900000000003|21.26|2|1|0.5714285714285714|4|2|1|16|0|0.8306033213927343|0.2535574085808338|1.6033939745300003|-1.0569729984555247|1|0|True|1|1
69761|2-(phenoxymethyl)benzoic acid|O=C(O)c1ccccc1COc1ccccc1|17|228.247|2.9638000000000018|46.53|2|1|0.0714285714285714|4|2|2|17|0|0.8746049821659505|0.4345411544167122|1.4320141485595528|-0.6301227806071881|1|0|False|1|1
69764|phenyl-[2-(trifluoromethyl)phenyl]methanone|O=C(c1ccccc1)c1ccccc1C(F)(F)F|18|250.219|3.9364000000000017|17.07|1|0|0.0714285714285714|2|2|2|18|0|0.7377264589971346|0.2170157795150784|1.629543733684223|-0.8742749064203333|1|0|False|1|1
69765|2,6-ditert-butyl-4-nitrophenol|CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O|18|251.326|3.895400000000004|63.370000000000005|3|1|0.5714285714285714|1|1|1|18|0|0.6078905189620952|0.3397233264109499|2.2580461952226845|-0.4785790517928056|1|0|False|1|1
69766|phenyl-[3-(trifluoromethyl)phenyl]methanone|O=C(c1ccccc1)c1cccc(C(F)(F)F)c1|18|250.219|3.9364000000000017|17.07|1|0|0.0714285714285714|2|2|2|18|0|0.7377264589971346|0.2170157795150784|1.5798277336842226|-0.9605430795353496|1|0|False|1|1
69767|phenyl-[4-(trifluoromethyl)phenyl]methanone|O=C(c1ccccc1)c1ccc(C(F)(F)F)cc1|18|250.219|3.9364000000000017|17.07|1|0|0.0714285714285714|2|2|2|18|0|0.7377264589971346|0.2170157795150784|1.5177194259919151|-0.866871550986611|1|0|False|1|1
69768|bis(4-methoxyphenyl)methanol|COc1ccc(C(O)c2ccc(OC)cc2)cc1|18|244.29|2.7855000000000008|38.69|3|1|0.2|4|2|2|18|0|0.8984025194686512|0.5156998598875605|1.5761077336842213|0.0884318186790611|1|0|False|1|1
69769|N-(2-nitrophenyl)benzamide|O=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1|18|242.234|2.847100000000001|72.24|3|1|0.0|3|2|2|18|0|0.6639821963536656|0.5552553895866565|1.4580679146796989|-1.707438304939|1|0|False|1|1
69770|4-[(3-nitrophenyl)diazenyl]aniline|Nc1ccc(N=Nc2cccc([N+](=O)[O-])c2)cc1|18|242.23800000000003|3.5924000000000014|93.88|5|1|0.0|3|2|2|18|0|0.3853173540619612|0.6622313598081059|2.28866338979282|-1.2535805209798725|1|0|True|1|1
69771|1,3,5-trimethyl-2-[(2,4,6-trimethylphenyl)methyl]benzene|Cc1cc(C)c(Cc2c(C)cc(C)cc2C)c(C)c1|19|252.401|5.127920000000005|0.0|0|0|0.3684210526315789|2|2|2|19|0|0.6949356581861384|0.2693524663018917|1.8448503777153444|-0.1199253313809421|0|0|False|1|1
69772|4-methyl-N-(4-nitrophenyl)benzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1|20|292.31600000000003|2.7040200000000008|89.31|4|1|0.0769230769230769|4|2|2|20|0|0.6926813131244146|0.7113984371615006|1.6544464247620674|-1.92282681279924|1|0|False|1|1
69773|(4-bromophenyl)-diphenylphosphane|Brc1ccc(P(c2ccccc2)c2ccccc2)cc1|20|341.188|4.207300000000003|0.0|0|0|0.0|3|3|3|20|0|0.6264042625087108|0.3507681783528523|2.0844479546948183|-0.2080800449026049|1|0|False|1|1
69775|(2-fluorophenyl)-[2-(methylamino)-5-nitrophenyl]methanone|CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F|20|274.25100000000003|3.006600000000001|72.24000000000001|4|1|0.0714285714285714|4|2|2|20|0|0.5281662852854607|0.7046809991454707|1.968472159027801|-1.68890743126943|1|0|True|1|1
69776|1-nitro-4-[2-(4-nitrophenyl)ethyl]benzene|O=[N+]([O-])c1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1|20|272.26|3.2882000000000016|86.28|4|0|0.1428571428571428|5|2|2|20|0|0.616898260333091|0.6031220935314823|1.7133440641121425|-0.56406586942062|1|0|False|1|1
69780|2,4,5,7-tetranitrofluoren-9-one|O=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]|26|360.1940000000001|2.530800000000001|189.63|9|0|0.0|4|3|2|26|0|0.4964494082971082|0.3205169464017779|2.623034705221446|-0.2943431535905769|0|0|False|1|1
69781|1-phenoxy-3-(3-phenoxyphenoxy)benzene|c1ccc(Oc2cccc(Oc3cccc(Oc4ccccc4)c3)c2)cc1|27|354.405|7.063500000000005|27.69|3|0|0.0|6|4|4|27|0|0.3706838821072067|0.4473848772409234|1.3503712640181202|-0.2513025097846333|0|0|False|1|1
69879|1-chloro-4-dichlorophosphoryloxybenzene|O=P(Cl)(Cl)Oc1ccc(Cl)cc1|12|245.42900000000003|4.304500000000002|26.3|2|0|0.0|2|1|1|12|0|0.7259538425001669|0.2011295457691194|2.3133896383309143|-0.54246530636325|1|0|False|1|1
69898|1-dichlorophosphoryloxy-4-nitrobenzene|O=[N+]([O-])c1ccc(OP(=O)(Cl)Cl)cc1|14|255.981|3.559300000000001|69.44|4|0|0.0|3|1|1|14|0|0.470542769328681|0.3889580926618602|2.432140460952013|-0.8660884320624284|1|0|False|1|1
69901|3-(2,4,6-trichlorophenoxy)propanoic acid|O=C(O)CCOc1c(Cl)cc(Cl)cc1Cl|15|269.511|3.500300000000001|46.53|2|1|0.2222222222222222|4|1|1|15|0|0.9097450850617343|0.3221994715243949|1.9200315803423784|-0.7141778429114001|1|0|False|1|1
69902|2-nitro-4-(trifluoromethyl)benzonitrile|N#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]|15|216.118|2.4852800000000004|66.92999999999999|3|0|0.125|1|1|1|15|0|0.5344905774286846|0.2739061719866086|2.2692869649577627|-1.9951768279735336|1|0|False|1|1
69903|4-(propan-2-ylcarbamoyl)benzoic acid|CC(C)NC(=O)c1ccc(C(=O)O)cc1|15|207.229|1.523|66.4|2|2|0.2727272727272727|3|1|1|15|0|0.7892912644346953|0.3054391461933368|1.4388915803423783|-0.73143410913762|1|0|False|1|1
69904|1-(3,5-diacetylphenyl)ethanone|CC(=O)c1cc(C(C)=O)cc(C(C)=O)c1|15|204.225|2.2944000000000004|51.21|3|0|0.25|3|1|1|15|0|0.709604217819712|0.2977351488627802|1.848091706342624|-0.0663180052324|1|0|False|1|1
69905|1,2,3,4-tetrachloro-5,6-dinitrobenzene|O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1[N+](=O)[O-]|16|305.8880000000001|4.1166|86.28|4|0|0.0|2|1|1|16|0|0.3557875249649037|0.3799197937331636|2.702868729945397|-0.5248711620875063|1|0|False|1|1
69906|4,5,9,10-tetrahydropyrene|c1cc2c3c(c1)CCc1cccc(c1-3)CC2|16|206.28799999999995|3.5508000000000024|0.0|0|0|0.25|0|4|2|16|0|0.6180613438601094|0.2286732083702703|2.093223145886471|0.2612816427984937|1|0|False|1|1
69907|1,1-diphenylpropan-2-one|CC(=O)C(c1ccccc1)c1ccccc1|16|210.276|3.407500000000001|17.07|1|0|0.1333333333333333|3|2|2|16|0|0.7583629214794694|0.2243298317709451|1.6149437930740866|-0.1594129332578625|1|0|False|1|1
69908|1-(9H-fluoren-2-yl)ethanone|CC(=O)c1ccc2c(c1)Cc1ccccc1-2|16|208.26|3.4604000000000026|17.07|1|0|0.1333333333333333|1|3|2|16|0|0.5595800825992611|0.1930938473718722|1.778782923508869|-0.2944468764999312|1|0|False|1|1
69909|2,7-dimethylanthracene|Cc1ccc2cc3ccc(C)cc3cc2c1|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.6840064222530913|-0.2033572129350249|1|0|False|1|1
69910|4-amino-N-phenylbenzamide|Nc1ccc(C(=O)Nc2ccccc2)cc1|16|212.25200000000004|2.521100000000001|55.120000000000005|2|2|0.0|2|2|2|16|0|0.7513719932230987|0.3945606281999448|1.301391619161043|-1.2124026765683562|1|0|False|1|1
69911|1-anthracen-9-ylethanone|CC(=O)c1c2ccccc2cc2ccccc12|17|220.271|4.195600000000002|17.07|1|0|0.0625|1|3|3|17|0|0.4435238545763719|0.2153824556547754|1.7412185441639458|-0.040352063255447|1|0|False|1|1
69912|(2-amino-5-chlorophenyl)-(2-fluorophenyl)methanone|Nc1ccc(Cl)cc1C(=O)c1ccccc1F|17|249.672|3.292300000000001|43.09|2|1|0.0|2|2|2|17|0|0.6555711482283679|0.3834428530844807|1.7687939140827815|-1.3817681923811589|1|0|True|1|1
69913|9-oxofluorene-2-carboxylic acid|O=C(O)c1ccc2c(c1)C(=O)c1ccccc1-2|17|224.215|2.5962000000000005|54.37|2|1|0.0|1|3|2|17|0|0.690764714087557|0.3663789739443467|1.6933877356867093|0.1380063288403588|1|0|False|1|1
69914|2-phenylthiochromen-4-one|O=c1cc(-c2ccccc2)sc2ccccc12|17|238.311|3.9285000000000014|17.07|2|0|0.0|1|3|3|17|0|0.6274982061905846|0.2629018459821176|1.787728735686709|-0.7891447271438117|1|0|False|1|1
69916|4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid|O=C(O)CCC(=O)c1ccc2c(c1)CCCC2|17|232.279|2.6129000000000007|54.37|2|1|0.4285714285714285|4|2|1|17|0|0.8117082084520861|0.3199026692099152|1.873497351071325|-0.2451087237070646|1|0|False|1|1
69917|4-amino-N-(4-aminophenyl)benzamide|Nc1ccc(NC(=O)c2ccc(N)cc2)cc1|17|227.267|2.1033|81.14|3|3|0.0|2|2|2|17|0|0.6870613992773629|0.4603809555796573|1.5282694664559404|-1.0748658424871005|1|0|True|1|1
69918|1-[4-(2-phenylethyl)phenyl]ethanone|CC(=O)c1ccc(CCc2ccccc2)cc1|17|224.30300000000005|3.674400000000002|17.07|1|0|0.1875|4|2|2|17|0|0.7240190791976596|0.2401812545302712|1.3604549648860829|-0.2854689251004941|1|0|False|1|1
69919|N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]formamide|O=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1|18|283.334|1.5122|88.16|5|2|0.0|5|2|2|18|0|0.8141202093415584|0.7461480812652402|2.2285547925077527|-2.036504541523911|1|0|False|1|1
69920|2-chloro-1-phenothiazin-10-ylethanone|O=C(CCl)N1c2ccccc2Sc2ccccc21|18|275.76000000000005|4.054700000000002|20.31|2|0|0.0714285714285714|1|3|2|18|0|0.7318495091900724|0.2583411787253981|2.185124597589549|-0.9742809817257776|1|0|False|1|1
69921|1,2-bis(2-methoxyphenyl)hydrazine|COc1ccccc1NNc1ccccc1OC|18|244.294|3.142800000000001|42.52|4|2|0.1428571428571428|5|2|2|18|0|0.7928514563789256|0.6389937201820117|1.764640869778896|-0.4916776921096999|1|0|False|1|1
69930|4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol|O=P(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1|22|310.289|2.7372000000000005|57.53|3|2|0.0|3|3|3|22|0|0.7314203676274478|0.6447240473981578|2.3266602656738726|0.1361363960839546|1|0|False|1|1
69931|[4-[2-(diethylamino)ethoxy]phenyl]-phenylmethanone|CCN(CC)CCOc1ccc(C(=O)c2ccccc2)cc1|22|297.398|3.638200000000003|29.54|3|0|0.3157894736842105|8|2|2|22|0|0.6967422519874048|0.4294480560142495|1.700745335208735|-1.000515078266991|1|0|False|1|1
69932|2,5-dinaphthalen-2-yl-1,3,4-oxadiazole|c1ccc2cc(-c3nnc(-c4ccc5ccccc5c4)o3)ccc2c1|25|322.3670000000001|5.710000000000004|38.92|3|0|0.0|2|5|5|25|0|0.4176575869950126|0.3333914555108146|1.8301888915265287|-0.507435493032384|0|0|False|1|1
69933|1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol|OC(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F|26|410.154|4.311000000000002|40.46|2|2|0.5|2|1|1|26|0|0.7140515188384675|0.3163410417289109|2.623243967948632|-0.2802137921268114|1|0|False|1|1
69934|4-[(4-carboxyphenyl)-phenylphosphoryl]benzoic acid|O=C(O)c1ccc(P(=O)(c2ccccc2)c2ccc(C(=O)O)cc2)cc1|26|366.3090000000001|2.7224000000000004|91.67|3|2|0.0|5|3|3|26|0|0.6777127991454314|0.7499888422816927|2.243339437891992|-0.0842072126098846|1|0|False|1|1
69935|4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methyl-methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one|Cc1c(N(C)CN(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C|33|446.5550000000002|2.8123400000000007|60.34|8|0|0.28|6|4|4|33|0|0.427571500234556|0.5064203073592333|2.8478662453574835|-0.6210546138515696|1|0|False|1|1
70007|1,2-dibromo-3,4,5,6-tetrafluorobenzene|Fc1c(F)c(F)c(Br)c(Br)c1F|12|307.866|3.768|0.0|0|0|0.0|0|1|1|12|0|0.3887506540776381|0.1801883868507556|2.6661343297812543|-0.5255696268901583|1|0|False|1|1
70009|2,4-dibromo-6-nitroaniline|Nc1c(Br)cc(Br)cc1[N+](=O)[O-]|12|295.91800000000006|2.702000000000001|69.16|3|1|0.0|1|1|1|12|0|0.4918773839420229|0.3570059607557333|2.4433519832440656|-1.134386114074975|1|0|False|1|1
70018|4-(trifluoromethyl)benzenesulfonamide|NS(=O)(=O)c1ccc(C(F)(F)F)cc1|14|225.191|1.3528000000000002|60.16|2|1|0.1428571428571428|1|1|1|14|0|0.7837912354246116|0.25999517617011|1.7362190472305985|-1.72257991808225|1|0|False|1|1
70021|4-(4-nitrophenyl)-1,3-thiazolidine|O=[N+]([O-])c1ccc(C2CSCN2)cc1|14|210.258|1.9298|55.17|4|1|0.3333333333333333|2|2|1|14|2|0.598274573850612|0.3886622969908887|3.0472236566114965|-0.5611141596320001|1|0|False|1|1
70023|3-(1,1,2,2-tetrafluoroethoxy)aniline|Nc1cccc(OC(F)(F)C(F)F)c1|14|209.142|2.5055000000000005|35.25|2|1|0.25|3|1|1|14|0|0.612726697838435|0.2653362199867908|2.358224452636005|-1.1026314933126284|1|0|False|1|1
70032|5-(4-methylphenyl)-5-oxopentanoic acid|Cc1ccc(C(=O)CCCC(=O)O)cc1|15|206.241|2.43262|54.370000000000005|2|1|0.3333333333333333|5|1|1|15|0|0.7525837049745051|0.3185593891949515|1.559300098166018|-0.2037914779678532|1|0|False|1|1
70033|1-phenyl-3-pyrrolidin-1-ylpropan-1-one;hydrochloride|O=C(CCN1CCCC1)c1ccccc1|15|203.28500000000005|2.3552|20.31|2|0|0.4615384615384615|4|2|1|15|0|0.7000605652744786|0.2049532653376511|1.5535478041186028|-1.0986149169258066|1|0|False|1|1
70034|1-phenyl-3-pyrrolidin-1-ylpropan-1-one|O=C(CCN1CCCC1)c1ccccc1|15|203.28500000000005|2.3552|20.31|2|0|0.4615384615384615|4|2|1|15|0|0.7000605652744786|0.2049532653376511|1.5535478041186028|-1.0986149169258066|1|0|False|1|1
70037|1-(2,4,6-trimethoxyphenyl)propan-1-one|CCC(=O)c1c(OC)cc(OC)cc1OC|16|224.256|2.3051000000000004|44.760000000000005|4|0|0.4166666666666667|5|1|1|16|0|0.7197801715497736|0.3685846432726157|1.9400919458313373|0.2682576328617188|1|0|False|1|1
70038|bis(2-hydroxyphenyl)methanone|O=C(c1ccccc1O)c1ccccc1O|16|214.22|2.3288000000000006|57.53|3|2|0.0|2|2|2|16|0|0.7541182695139828|0.4878352624740009|1.6648130907329488|0.0128842577531874|1|0|False|1|1
70039|2-(4-methylphenyl)-1,3-benzoxazole|Cc1ccc(-c2nc3ccccc3o2)cc1|16|209.248|3.803220000000002|26.03|2|0|0.0714285714285714|1|3|3|16|0|0.6088199043422198|0.2794883165395082|1.5798997028442407|-1.4132852359114934|1|0|False|1|1
70040|[2-(2-phenylethyl)phenyl]methanol|OCc1ccccc1CCc1ccccc1|16|212.292|2.964100000000001|20.23|1|1|0.2|4|2|2|16|0|0.825736064564477|0.2921382570734992|1.5460414377051244|0.3477079893377562|1|0|False|1|1
70041|1-methoxy-2-phenylmethoxybenzene|COc1ccccc1OCc1ccccc1|16|214.264|3.274200000000002|18.46|2|0|0.1428571428571428|4|2|2|16|0|0.77722895381512|0.2891425562895239|1.2207982298491498|-0.4176977918064125|1|0|False|1|1
70042|1-(chloromethyl)-4-phenylmethoxybenzene|ClCc1ccc(OCc2ccccc2)cc1|16|232.71|4.004400000000002|9.23|1|0|0.1428571428571428|4|2|2|16|0|0.7242878851964857|0.2093550858630859|1.434744874693667|-0.661969251425569|1|0|False|1|1
70043|(4-phenylmethoxyphenyl)methanol|OCc1ccc(OCc2ccccc2)cc1|16|214.26400000000004|2.757900000000001|29.46|2|1|0.1428571428571428|4|2|2|16|0|0.8475731406982943|0.3810072060139225|1.3321006848409669|-0.2190859125513187|1|0|False|1|1
70044|2-[2-(4-hydroxyphenyl)propan-2-yl]phenol|CC(C)(c1ccc(O)cc1)c1ccccc1O|17|228.291|3.423700000000001|40.46|2|2|0.2|2|2|2|17|0|0.8263814942234684|0.3740105724597473|1.991784748779999|0.107200765904947|1|0|False|1|1
70045|N,N-diethyl-2,4-dinitroaniline|CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|17|239.231|2.3492|89.52|5|0|0.4|5|1|1|17|0|0.5806926116844343|0.4219424778309587|2.210657351071326|-1.6827157024629296|1|0|True|1|1
70046|4-fluorosulfonyl-1-hydroxynaphthalene-2-carboxylic acid|O=C(O)c1cc(S(=O)(=O)F)c2ccccc2c1O|18|270.237|1.9018|91.67|4|2|0.0|2|2|2|18|0|0.8130362075351826|0.6095795181037261|2.2141067721457617|-0.0299438074011999|1|0|False|1|1
70047|2-(4-nitrophenyl)-1,3-benzoxazole|O=[N+]([O-])c1ccc(-c2nc3ccccc3o2)cc1|18|240.218|3.4030000000000014|69.17|4|0|0.0|2|3|3|18|0|0.5080760109173803|0.549660045470184|1.7816130591280093|-1.672796211651833|1|0|False|1|1
70048|1-benzhydrylpiperazine|c1ccc(C(c2ccccc2)N2CCNCC2)cc1|19|252.361|2.6812000000000005|15.27|2|1|0.2941176470588235|3|3|2|19|0|0.9032369872213244|0.3255119470793809|1.7842691864394968|-0.733016846289584|1|0|False|1|1
70049|disodium;7-aminonaphthalene-1,3-disulfonate|Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1|19|301.30100000000004|0.2302000000000002|140.42|7|1|0.0|2|2|2|19|0|0.6178068250884842|0.4623163063625302|3.217274789678364|-0.5789723596291578|1|0|False|1|1
70050|dipotassium;7-hydroxynaphthalene-1,3-disulfonate|O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc(O)ccc2c1|19|302.285|0.3536000000000006|134.63|7|1|0.0|2|2|2|19|0|0.7906354342284094|0.4715864309485114|3.1970926358322096|-0.1842169310214894|1|0|False|1|1
70051|disodium;7-hydroxynaphthalene-1,3-disulfonate|O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc(O)ccc2c1|19|302.285|0.3536000000000006|134.63|7|1|0.0|2|2|2|19|0|0.7906354342284094|0.4715864309485114|3.1970926358322096|-0.1842169310214894|1|0|False|1|1
70052|2-(4-methoxyphenyl)-5-phenyl-1,3,4-oxadiazole|COc1ccc(-c2nnc(-c3ccccc3)o2)cc1|19|252.273|3.412200000000002|48.150000000000006|4|0|0.0666666666666666|3|3|3|19|0|0.7162917702862114|0.5613821474185134|1.608665427041|-0.7762191444467316|1|0|False|1|1
70053|4-[4-(4-hydroxyphenyl)cyclohexyl]phenol|Oc1ccc(C2CCC(c3ccc(O)cc3)CC2)cc1|20|268.356|4.539200000000004|40.46|2|2|0.3333333333333333|2|3|2|20|0|0.8391347189824966|0.3915848735006195|1.7846727168797152|0.2390884172536949|1|0|False|1|1
70054|2-(2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene)-2-(4-chlorophenyl)acetonitrile|CC1=CC(=C(C#N)c2ccc(Cl)cc2)C(Cl)=CC1=NO|20|305.16400000000004|4.529980000000003|56.38|3|1|0.0666666666666666|1|2|1|20|0|0.470585676412338|0.3524870979311968|3.0599065646222083|-0.4375372903813949|1|0|True|1|1
70055|2,5-diphenylcyclohexa-2,5-diene-1,4-dione|O=C1C=C(c2ccccc2)C(=O)C=C1c1ccccc1|20|260.292|3.305400000000001|34.14|2|0|0.0|2|3|2|20|0|0.7762562282525745|0.3065979786769831|1.9839570670123423|0.47333297598635|1|0|True|1|1
70056|(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methanone|COc1ccc(C(=O)c2cccc(C(F)(F)F)c2)cc1|20|280.24499999999995|3.945000000000002|26.3|2|0|0.1333333333333333|3|2|2|20|0|0.7958001403683496|0.3188295775757135|1.6459146765103192|-0.9392094548038048|1|0|False|1|1
70057|20-thia-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2(11),3,5,7,9,12,14,16,18-decaene|c1ccc2c(c1)ccc1nc3c4ccccc4scc-3c12|21|285.37100000000004|5.707500000000002|12.89|2|0|0.0|0|5|3|21|0|0.3550493545760613|0.2494608397567447|2.141028235816787|-0.8829099284934|0|0|False|1|1
70058|2-naphthalen-1-yl-5-phenyl-1,3-oxazole|c1ccc(-c2cnc(-c3cccc4ccccc34)o2)cc1|21|271.319|5.161800000000003|26.03|2|0|0.0|2|4|4|21|0|0.5028966006728488|0.284395524460439|1.8058194446079945|-0.7408327708732239|0|0|False|1|1
70059|2,5-bis(4-methoxyphenyl)-1,3,4-oxadiazole|COc1ccc(-c2nnc(-c3ccc(OC)cc3)o2)cc1|21|282.29900000000004|3.4208000000000016|57.38000000000001|5|0|0.125|4|3|3|21|0|0.7334905162085824|0.6601842181734563|1.6844017541017775|-0.6106454559576618|1|0|False|1|1
70060|N-(4-amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide|Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(O)c1|21|320.164|2.7458|75.35|3|3|0.3|3|1|1|21|0|0.4553028026131867|0.3923236151141239|2.5610717771810805|-0.9217139805330332|1|0|False|1|1
70061|(4-methoxyphenyl)-diphenylmethanol|COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1|22|290.362|3.9794000000000014|29.46|2|1|0.1|4|3|3|22|0|0.7364716135090387|0.4574044340921837|1.7395856168021415|-0.2401704615758136|1|0|False|1|1
70062|2-ethyl-2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]cyclopentane-1,3-dione|CCC1(CC=C2CCCc3cc(OC)ccc32)C(=O)CCC1=O|23|312.4090000000001|4.133400000000004|43.370000000000005|3|0|0.5|4|3|1|23|0|0.7850267359327592|0.341707400231531|2.937235630962|0.6624069254996173|1|0|False|1|1
70063|4-chloro-2-(5-chloro-2-hydroxy-3-nitrophenyl)sulfanyl-6-nitrophenol|O=[N+]([O-])c1cc(Cl)cc(Sc2cc(Cl)cc([N+](=O)[O-])c2O)c1O|23|377.1610000000001|4.372200000000003|126.74|7|2|0.0|4|2|2|23|0|0.598126137606915|0.6274414917883175|2.76596045393222|-0.7915105118031738|1|0|False|1|1
70064|2-phenyl-5-(4-phenylphenyl)-1,3-oxazole|c1ccc(-c2ccc(-c3cnc(-c4ccccc4)o3)cc2)cc1|23|297.357|5.675600000000005|26.03|2|0|0.0|3|4|4|23|0|0.4862773209949714|0.3155772142137928|1.7188688699638028|-0.6667600846291913|0|0|False|1|1
70065|2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole|c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1|23|298.345|5.070600000000003|38.92|3|0|0.0|3|4|4|23|0|0.5297455598552662|0.4275177234992408|1.505001866586273|-0.6193635640410479|0|0|False|1|1
70066|1-[2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]ethyl]piperidine|COc1ccccc1OCCOCCOCCN1CCCCC1|23|323.4330000000001|2.5931000000000006|40.16|5|0|0.6666666666666666|11|2|1|23|0|0.5854967323519042|0.3101867293595015|1.9355476915258687|-0.963404449904074|1|0|False|1|1
70067|disodium;9,10-dioxoanthracene-1,5-disulfonate|O=C1c2cccc(S(=O)(=O)[O-])c2C(=O)c2cccc(S(=O)(=O)[O-])c21|24|366.3280000000001|0.2702000000000001|148.54|8|0|0.0|2|3|2|24|0|0.5866775308210842|0.3538882569132873|3.008733359392391|-0.1592402493998333|1|0|True|1|1
70068|bis(2,3,4,5,6-pentafluorophenyl)methanone|O=C(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F|24|362.122|4.3086|17.07|1|0|0.0|2|2|2|24|0|0.3368904510678191|0.2437242070938528|2.346718610276728|-0.2340389078425875|1|0|False|1|1
70069|disodium;9,10-dioxoanthracene-2,7-disulfonate|O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2cc(S(=O)(=O)[O-])ccc21|24|366.3280000000001|0.2702000000000001|148.54|8|0|0.0|2|3|2|24|0|0.5866775308210842|0.3538882569132873|2.95119271607412|-0.1529316574234999|1|0|True|1|1
70070|disodium;9,10-dioxoanthracene-2,6-disulfonate|O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21|24|366.3280000000001|0.2702000000000001|148.54|8|0|0.0|2|3|2|24|0|0.5866775308210842|0.3538882569132873|2.95119271607412|-0.1529316574234999|1|0|True|1|1
70071|tris(4-methoxyphenyl)phosphane|COc1ccc(P(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1|25|352.3700000000001|3.470600000000002|27.69|3|0|0.1428571428571428|6|3|3|25|0|0.6360264919387757|0.5090223069338059|1.9789560571529616|-0.024996778511956|1|0|False|1|1
70072|2,4,6-tris(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine|FC(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n1|27|435.09|4.833900000000002|38.67|3|0|0.6666666666666666|3|1|1|27|0|0.6389645858238024|0.3473358472967607|2.898494050329376|-0.2898210943109592|1|0|False|1|1
70132|4-bromo-2-nitroaniline|Nc1ccc(Br)cc1[N+](=O)[O-]|11|217.022|1.9395|69.16|3|1|0.0|1|1|1|11|0|0.4435018332168853|0.3252225812222659|2.024964262026673|-1.5250015021817909|1|0|False|1|1
70139|1,2,3,5-tetrachloro-4,6-dimethylbenzene|Cc1c(Cl)c(C)c(Cl)c(Cl)c1Cl|12|243.948|4.917040000000001|0.0|0|0|0.25|0|1|1|12|0|0.4484890785801225|0.1684446109617488|2.441542915799632|-0.1025068608540833|1|0|False|1|1
70160|2-(3-hydroxypropyl)isoindole-1,3-dione|O=C1c2ccccc2C(=O)N1CCCO|15|205.213|0.665|57.61|3|1|0.2727272727272727|3|2|1|15|0|0.7375038406236989|0.3537792467906553|1.7289935583643563|-0.6453069200799333|1|0|False|1|1
70161|3-methoxynaphthalene-2-carboxylic acid|COc1cc2ccccc2cc1C(=O)O|15|202.209|2.5466000000000006|46.53|2|1|0.0833333333333333|2|2|2|15|0|0.8135097709983423|0.3702295310610365|1.560044107814905|-0.10798474788712|1|0|False|1|1
70166|2-[(2-chlorophenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol|OCC(CO)(CO)COc1ccccc1Cl|16|246.69|0.6820999999999997|69.92|4|3|0.4545454545454545|6|1|1|16|0|0.6905899040470619|0.440926830683641|2.357538335488192|-0.7129398348133|1|0|False|1|1
70168|sodium;2,4-dinitrobenzenesulfonate|O=[N+]([O-])c1ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c1|16|247.164|0.4071|143.48000000000002|7|0|0.0|3|1|1|16|0|0.4267568039459308|0.2784092843245417|2.6903664866053685|-1.481958751517625|1|0|False|1|1
70169|5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one|O=C1Nc2cccnc2Nc2ccccc21|16|211.224|2.3909|54.02|3|2|0.0|0|3|2|16|0|0.7030524410286998|0.4287375464496681|2.221079735577465|-0.1787167739550125|1|0|False|1|1
70170|N-(4-ethoxy-2-nitrophenyl)acetamide|CCOc1ccc(NC(C)=O)c([N+](=O)[O-])c1|16|224.216|1.9519|81.47|4|1|0.3|4|1|1|16|0|0.6255736657960579|0.4672490940508033|1.793535237423468|-1.966643451640676|1|0|False|1|1
70171|1-phenyl-3-piperidin-1-ylpropan-1-one;hydrochloride|O=C(CCN1CCCCC1)c1ccccc1|16|217.312|2.745300000000001|20.31|2|0|0.5|4|2|1|16|0|0.7227278493351046|0.2087546926702209|1.5754512576723911|-1.051697077180381|1|0|False|1|1
70172|1-phenyl-3-piperidin-1-ylpropan-1-one|O=C(CCN1CCCCC1)c1ccccc1|16|217.312|2.745300000000001|20.31|2|0|0.5|4|2|1|16|0|0.7227278493351046|0.2087546926702209|1.5754512576723911|-1.051697077180381|1|0|False|1|1
70174|4-phenylbuta-1,3-diynylbenzene|C(C#Cc1ccccc1)#Cc1ccccc1|16|202.256|3.089800000000001|0.0|0|0|0.0|0|2|2|16|0|0.5757846424975005|0.2271737975386761|2.008576741992893|-0.0120306935299437|1|0|False|1|1
70175|2,2-diphenyloxolane|c1ccc(C2(c3ccccc3)CCCO2)cc1|17|224.303|3.7406000000000015|9.23|1|0|0.25|2|3|2|17|0|0.7547031936788343|0.1822071692878664|2.146652102202548|0.5987127436278412|1|0|False|1|1
70176|2,4-dinitro-N-(prop-2-enylideneamino)aniline|C=CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|17|236.18699999999995|2.0867|110.67000000000002|6|1|0.0|5|1|1|17|0|0.4775762117463955|0.4491349487785144|2.656575611940891|-1.438129418639|1|0|False|1|1
70177|4-amino-3-chloro-N-[2-(diethylamino)ethyl]benzamide|CCN(CC)CCNC(=O)c1ccc(N)c(Cl)c1|18|269.776|1.9938|58.36|3|2|0.4615384615384615|6|1|1|18|0|0.7768316972149799|0.4301460953894033|1.9672606379228408|-1.7657634872479169|1|0|False|1|1
70179|4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione|O=C(CC(=O)C(F)(F)F)c1ccc2ccccc2c1|19|266.218|3.5440000000000014|34.14|2|0|0.1428571428571428|3|2|2|19|0|0.6286078422459975|0.3337047673110763|2.019366695003807|-0.4043776899341315|1|0|False|1|1
70180|2,5-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol|CC(C)(C)CC(C)(C)c1cc(O)c(C(C)(C)CC(C)(C)C)cc1O|24|334.54400000000004|6.525400000000008|40.46|2|2|0.7272727272727273|4|1|1|24|0|0.6148165959743634|0.3363483994818955|2.70767941851728|0.0646704799564624|0|0|False|1|1
70181|disodium;9,10-dioxoanthracene-1,8-disulfonate|O=C1c2cccc(S(=O)(=O)[O-])c2C(=O)c2c1cccc2S(=O)(=O)[O-]|24|366.328|0.2702000000000002|148.54|8|0|0.0|2|3|2|24|0|0.5866775308210842|0.3538882569132873|3.049830640528479|-0.0628833624156666|1|0|True|1|1
70182|2,5-dinaphthalen-1-yl-1,3,4-oxadiazole|c1ccc2c(-c3nnc(-c4cccc5ccccc45)o3)cccc2c1|25|322.3670000000001|5.710000000000004|38.92|3|0|0.0|2|5|5|25|0|0.4176575869950126|0.3333914555108146|1.844714429988068|-0.571166322849176|0|0|False|1|1
70184|6,7-bis(phenylmethoxy)chromen-2-one|O=c1ccc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2o1|27|358.3930000000001|4.951000000000004|48.67|4|0|0.0869565217391304|6|4|4|27|0|0.4576182473120567|0.6083971174981638|1.897759038761098|0.0913509849057703|1|0|False|1|1
70185|2,4,6-tris(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,5-triazine|FC(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)F)n1|36|585.1110000000001|6.739800000000003|38.67|3|0|0.75|6|1|1|36|0|0.3476977042839545|0.3665262165775393|3.084175835061796|-0.2851970309322472|0|0|False|1|1
70314|1-chloro-3-(chloromethyl)-5-nitrobenzene|O=[N+]([O-])c1cc(Cl)cc(CCl)c1|12|206.028|2.987000000000001|43.14|2|0|0.1428571428571428|2|1|1|12|0|0.4236432510573097|0.217084774156303|2.2200881960232213|-1.7680291042180831|1|0|False|1|1
70320|2-(bromomethyl)naphthalene|BrCc1ccc2ccccc2c1|12|221.097|3.734700000000002|0.0|0|0|0.0909090909090909|1|2|2|12|0|0.6432605804114925|0.2420747295814926|1.6376918910781662|-0.3520983054736333|1|0|False|1|1
70334|5,6-dichloro-2-benzofuran-1,3-dione|O=C1OC(=O)c2cc(Cl)c(Cl)cc21|13|217.007|2.3040000000000003|43.370000000000005|3|0|0.0|0|2|1|13|0|0.4941754283412469|0.2388475538457388|2.327368101657177|0.1047586152405462|1|0|False|1|1
70336|2-(benzenecarbonothioylsulfanyl)acetic acid|O=C(O)CSC(=S)c1ccccc1|13|212.295|2.1799|37.3|3|1|0.1111111111111111|3|1|1|13|0|0.7791932614476799|0.3295155210866448|2.198001288470364|-0.5878812992674614|1|0|False|1|1
70345|4-amino-2,3,5,6-tetrafluorobenzoic acid|Nc1c(F)c(F)c(C(=O)O)c(F)c1F|14|209.098|1.5234|63.32000000000001|2|2|0.0|1|1|1|14|0|0.4183988722976321|0.2622076586774189|2.5642955307470814|-0.2372867760767|1|0|False|1|1
70350|sodium;2-chloro-5-nitrobenzenesulfonate|O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[O-])c1|14|236.612|1.1523|100.34|5|0|0.0|2|1|1|14|0|0.435542039416037|0.3467334107626246|2.598419047230598|-1.9267771480607148|1|0|False|1|1
70351|2-[(4-chlorophenyl)hydrazinylidene]propanedinitrile|N#CC(C#N)=NNc1ccc(Cl)cc1|14|204.62|2.15506|71.97|4|1|0.0|2|1|1|14|0|0.5927430812622791|0.4031732764873963|2.5293160886507184|-1.2773333106587212|1|0|True|1|1
70355|(1-hydroxycyclohexyl)-phenylmethanone|O=C(c1ccccc1)C1(O)CCCCC1|15|204.26899999999992|2.5645000000000007|37.3|2|1|0.4615384615384615|2|2|1|15|0|0.7516196912447856|0.2481519812126043|2.08226728696134|0.39781043656546|1|0|False|1|1
70356|2-methoxynaphthalene-1-carboxylic acid|COc1ccc2ccccc2c1C(=O)O|15|202.209|2.5466000000000006|46.53|2|1|0.0833333333333333|2|2|2|15|0|0.8135097709983423|0.3702295310610365|1.5970001517709491|-0.0641566633230066|1|0|False|1|1
70359|1,2,4-tri(propan-2-yl)benzene|CC(C)c1ccc(C(C)C)c(C(C)C)c1|15|204.357|5.056800000000005|0.0|0|0|0.6|3|1|1|15|0|0.6455035362648304|0.1959501097739734|1.9701070833009573|-0.11163217561136|0|0|False|1|1
70362|1-morpholin-4-yl-2-phenylethanethione|S=C(Cc1ccccc1)N1CCOCC1|15|221.325|1.8887|12.47|2|0|0.4166666666666667|2|2|1|15|0|0.7076445038414328|0.1638666405276455|2.0159904614612607|-1.21564407934754|1|0|False|1|1
70365|N-(1-benzylpiperidin-4-ylidene)hydroxylamine|ON=C1CCN(Cc2ccccc2)CC1|15|204.273|2.1126|35.830000000000005|3|1|0.4166666666666667|2|2|1|15|0|0.5913188139424919|0.299329137818759|2.005564936985735|-0.9113671337656066|1|0|False|1|1
70367|(2-sulfosulfanylethylamino)methylbenzene|O=S(=O)(O)SCCNCc1ccccc1|15|247.341|1.3121999999999998|66.4|4|2|0.3333333333333333|6|1|1|15|0|0.4505949782168518|0.4917418009652777|2.105084767155565|-0.6533648369544666|1|0|False|1|1
70370|2,6-ditert-butyl-4-sulfanylphenol|CC(C)(C)c1cc(S)cc(C(C)(C)C)c1O|16|238.396|4.275900000000004|20.23|2|2|0.5714285714285714|0|1|1|16|0|0.6465295048654861|0.2034988677416016|2.6235880907329463|0.0700484046104|1|0|False|1|1
70372|2-(3,4,5-trimethoxyphenyl)acetic acid|COc1cc(CC(=O)O)cc(OC)c1OC|16|226.228|1.3395|64.99000000000001|4|1|0.3636363636363636|5|1|1|16|0|0.8202699648096832|0.4697581401313518|1.7226364896596014|0.2830489361681563|1|0|False|1|1
70373|2-acetamido-4-nitrobenzoic acid|CC(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O|16|224.172|1.2513999999999998|109.54|4|2|0.1111111111111111|3|1|1|16|0|0.5926131551276|0.4237299484102471|1.8301495742494325|-1.4236958145887249|1|0|False|1|1
70374|N-(morpholin-4-ylmethyl)pyrazine-2-carboxamide|O=C(NCN1CCOCC1)c1cnccn1|16|222.248|-0.5038999999999996|67.35000000000001|5|1|0.5|3|2|1|16|0|0.7461791937577492|0.4325388304415435|2.3320640236298367|-1.9727881764100008|1|0|False|1|1
70376|2-(2-sulfosulfanylethylamino)ethylbenzene|O=S(=O)(O)SCCNCCc1ccccc1|16|261.368|1.3546999999999996|66.4|4|2|0.4|7|1|1|16|0|0.44051509212103|0.4986473948334536|2.1452284753483326|-0.3655014350886499|1|0|False|1|1
70378|1-benzyl-4-(methylamino)piperidine-4-carbonitrile|CNC1(C#N)CCN(Cc2ccccc2)CC1|17|229.32700000000003|1.76418|39.06|3|1|0.5|3|2|1|17|0|0.8581759392140345|0.3371662187411369|2.227294839297386|-1.104711442973935|1|0|False|1|1
70379|1-methylanthracene-9,10-dione|Cc1cccc2c1C(=O)c1ccccc1C2=O|17|222.243|2.7704200000000005|34.14|2|0|0.0666666666666666|0|3|2|17|0|0.5857579681776477|0.2618475444246004|1.758582927994402|0.3609722825133059|1|0|True|1|1
70380|phenyl-(2,4,6-trimethylphenyl)methanone|Cc1cc(C)c(C(=O)c2ccccc2)c(C)c1|17|224.30300000000005|3.8428600000000026|17.07|1|0|0.1875|2|2|2|17|0|0.7081687767250617|0.2110675011415713|1.6183451415786898|-0.3308666787220647|1|0|False|1|1
70381|N-methyl-2,2-diphenylacetamide|CNC(=O)C(c1ccccc1)c1ccccc1|17|225.291|2.5645000000000007|29.1|1|1|0.1333333333333333|3|2|2|17|0|0.8542365891180931|0.3034984879103614|1.6455161893758774|-0.5445306796311765|1|0|False|1|1
70382|9-nitrophenanthrene|O=[N+]([O-])c1cc2ccccc2c2ccccc12|17|223.231|3.901200000000002|43.14|2|0|0.0|1|3|3|17|0|0.3564423543710064|0.3211857921808319|1.7636719193601795|-0.5971219376936647|1|0|False|1|1
70383|2,6-ditert-butyl-4-nitrosophenol|CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1O|17|235.327|4.385100000000005|49.66|3|1|0.5714285714285714|1|1|1|17|0|0.733944074048378|0.3177294262762811|2.6973628251321475|0.0514577450879764|1|0|False|1|1
70385|3-phenylchromen-2-one|O=c1oc2ccccc2cc1-c1ccccc1|17|222.243|3.4600000000000017|30.21|2|0|0.0|1|3|3|17|0|0.5900624139738603|0.2928169015483457|1.61521673568671|-0.2396209560101705|1|0|False|1|1
70386|4-[bis(2-bromoethyl)amino]benzenesulfonamide|NS(=O)(=O)c1ccc(N(CCBr)CCBr)cc1|17|386.109|1.9302000000000004|63.400000000000006|3|1|0.4|6|1|1|17|0|0.760654645409735|0.4817006494897273|2.5101134045830307|-1.3108327528521058|1|0|False|1|1
70387|2,5-diphenylfuran|c1ccc(-c2ccc(-c3ccccc3)o2)cc1|17|220.271|4.613600000000004|13.14|1|0|0.0|2|3|3|17|0|0.6141128679317124|0.2186656427700334|1.399321962510406|-0.2897120543209059|1|0|False|1|1
70388|6-benzamidohexanoic acid|O=C(O)CCCCCNC(=O)c1ccccc1|17|235.28300000000004|2.0614|66.4|2|2|0.3846153846153846|7|1|1|17|0|0.7107869482694368|0.3449933657145456|1.4654194664559412|-0.3973462377544118|1|0|False|1|1
70389|2-amino-N-(2-chloropyridin-3-yl)benzamide|Nc1ccccc1C(=O)Nc1cccnc1Cl|17|247.685|2.569500000000001|68.01|3|2|0.0|2|2|2|17|0|0.6330895389348438|0.5198039615533482|1.7852742741482466|-1.736608119638365|1|0|False|1|1
70390|(2-methylphenyl)-(2-methylphenyl)imino-oxidoazanium|Cc1ccccc1N=[N+]([O-])c1ccccc1C|17|226.279|4.229140000000003|38.43|2|0|0.1428571428571428|2|2|2|17|0|0.428737269416084|0.3056491904744571|2.3931319664559414|-0.9447244248108176|1|0|True|1|1
70392|3-(2-sulfosulfanylethylamino)propylbenzene|O=S(=O)(O)SCCNCCCc1ccccc1|17|275.395|1.7448|66.4|4|2|0.4545454545454545|8|1|1|17|0|0.4296574018367918|0.4931596685596431|2.1623194664559406|-0.3294775161361176|1|0|False|1|1
70393|3,3-diphenyloxolan-2-one|O=C1OCCC1(c1ccccc1)c1ccccc1|18|238.28600000000003|2.9196000000000017|26.3|2|0|0.1875|2|3|2|18|0|0.7518617972290821|0.2806133246921647|2.271352726427329|0.2514803241871388|1|0|False|1|1
70394|bis(4-methoxyphenyl)methanethione|COc1ccc(C(=S)c2ccc(OC)cc2)cc1|18|258.342|3.4701000000000013|18.46|3|0|0.1333333333333333|4|2|2|18|0|0.6177492629554292|0.3716329785005718|1.6947122585711014|-0.2793727117878834|1|0|True|1|1
70395|1-nitro-3-(3-nitrophenyl)benzene|O=[N+]([O-])c1cccc(-c2cccc([N+](=O)[O-])c2)c1|18|244.206|3.1700000000000017|86.28|4|0|0.0|3|2|2|18|0|0.6124206955055239|0.5411851291353947|1.7696086567611449|-0.8816081005642777|1|0|False|1|1
70398|3-oxo-N,3-diphenylpropanamide|O=C(CC(=O)c1ccccc1)Nc1ccccc1|18|239.27400000000003|2.898100000000001|46.17|2|1|0.0666666666666666|4|2|2|18|0|0.6583220576186761|0.4385208338519938|1.4478808106073|-0.9607882949903888|1|0|False|1|1
70400|triphenylborane|c1ccc(B(c2ccccc2)c2ccccc2)cc1|19|242.13|2.2028|0.0|0|0|0.0|3|3|3|19|0|0.6175181983114983|0.3119882378094616|1.890710367315151|-0.0914280667085842|1|0|False|1|1
70401|benzo[a]anthracen-5-ol|Oc1cc2cc3ccccc3cc2c2ccccc12|19|244.293|4.8518000000000026|20.23|1|1|0.0|0|4|4|19|0|0.3460147771363014|0.2321702575391948|1.8285646028651763|0.3185216222656105|1|0|False|1|1
70402|2,4,6-tritert-butylaniline|CC(C)(C)c1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1|19|261.4529999999999|5.161300000000005|26.02|1|1|0.6666666666666666|0|1|1|19|0|0.6412232192058446|0.1816270889756168|2.329759197866045|-0.318595837407279|0|0|False|1|1
70403|1-(4-chlorophenyl)sulfonyl-3-cyclohexylurea|O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1|20|316.81000000000006|2.6606000000000005|75.27000000000001|3|2|0.4615384615384615|3|2|1|20|0|0.899846819896136|0.431118148035799|1.88150837780902|-1.3421199700129751|1|0|False|1|1
70404|1-benzyl-4-(butylamino)piperidine-4-carbonitrile|CCCCNC1(C#N)CCN(Cc2ccccc2)CC1|20|271.408|2.934480000000001|39.06|3|1|0.5882352941176471|6|2|1|20|0|0.8085762013483226|0.3900675566938159|2.2365789253649115|-1.011377273582345|1|0|False|1|1
70406|5-methoxy-7-methylbenzo[a]anthracene|COc1cc2c(C)c3ccccc3cc2c2ccccc12|21|272.34700000000004|5.463220000000003|9.23|1|0|0.1|1|4|4|21|0|0.3299022238194461|0.1742323463839071|1.8758622837360777|0.2155140414701952|0|0|False|1|1
70407|3-(6,11-dihydro-5H-benzo[c][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride|CN(C)CCCC1c2ccccc2CNc2ccccc21|21|280.415|4.085800000000003|15.27|2|1|0.3684210526315789|4|3|2|21|2|0.907312445498058|0.3565054531241404|2.7764531226251723|0.0460917274878952|1|0|False|1|1
70408|3-(6,11-dihydro-5H-benzo[c][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCC1c2ccccc2CNc2ccccc21|21|280.415|4.085800000000003|15.27|2|1|0.3684210526315789|4|3|2|21|2|0.907312445498058|0.3565054531241404|2.7764531226251723|0.0460917274878952|1|0|False|1|1
70409|2-naphthalen-2-yl-5-phenyl-1,3,4-oxadiazole|c1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1|21|272.307|4.556800000000003|38.92|3|0|0.0|2|4|4|21|0|0.5367777717316552|0.3848671845966052|1.7190414226299708|-0.7464076948126477|1|0|False|1|1
70410|(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid|CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O|21|294.35100000000006|0.8774999999999995|112.65000000000002|4|4|0.4666666666666667|7|1|1|21|4|0.5959998421591333|0.3444010352580155|2.628823874219833|0.495134492118443|1|0|False|1|1
70411|1-benzyl-4-(cyclohexylamino)piperidine-4-carbonitrile|N#CC1(NC2CCCCC2)CCN(Cc2ccccc2)CC1|22|297.446|3.467080000000002|39.06|3|1|0.631578947368421|4|3|1|22|0|0.9246839942448936|0.3895134118262209|2.2994033571867583|-0.9926809797373|1|0|False|1|1
70412|4-anilino-1-benzylpiperidine-4-carbonitrile|N#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1|22|291.398|3.656880000000003|39.06|3|1|0.3157894736842105|4|3|2|22|0|0.9341257029028348|0.5469935329404811|2.066545132334687|-1.12916872144555|1|0|False|1|1
70413|3-(2-chloro-5-oxophenothiazin-10-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2ccccc2S(=O)c2ccc(Cl)cc21|22|334.872|3.909900000000003|23.55|3|0|0.2941176470588235|4|3|2|22|2|0.8465947777840094|0.4252180468577326|2.9958291576346525|-1.2209784992253594|1|0|False|1|1
70415|1-benzyl-4-(2-methylanilino)piperidine-4-carbonitrile|Cc1ccccc1NC1(C#N)CCN(Cc2ccccc2)CC1|23|305.42500000000007|3.965300000000004|39.06|3|1|0.35|4|3|2|23|0|0.92884350194945|0.5557923995662586|2.137890174810803|-1.251431221580561|1|0|False|1|1
70416|1-benzyl-4-(3-methylanilino)piperidine-4-carbonitrile|Cc1cccc(NC2(C#N)CCN(Cc3ccccc3)CC2)c1|23|305.42500000000007|3.9653000000000014|39.06|3|1|0.35|4|3|2|23|0|0.92884350194945|0.5557923995662586|2.1645181885880707|-1.3863889702283436|1|0|False|1|1
70417|1-benzyl-4-(4-methylanilino)piperidine-4-carbonitrile|Cc1ccc(NC2(C#N)CCN(Cc3ccccc3)CC2)cc1|23|305.42500000000007|3.9653000000000014|39.06|3|1|0.35|4|3|2|23|0|0.92884350194945|0.5557923995662586|2.109460094443408|-1.2579827074256478|1|0|False|1|1
70418|1-benzyl-4-(4-chloroanilino)piperidine-4-carbonitrile|N#CC1(Nc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1|23|325.843|4.310280000000003|39.06|3|1|0.3157894736842105|4|3|2|23|0|0.9100103195856796|0.567794753609372|2.124039887784395|-1.3796997150362218|1|0|False|1|1
70419|8-benzyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one|O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2|24|321.42400000000004|2.615100000000001|35.580000000000005|3|1|0.35|3|4|2|24|0|0.9438077661059618|0.5192266491242858|2.578912039589767|-0.6115974670075001|1|0|False|1|1
70420|2,6,7-trihydroxy-9-phenylxanthen-3-one|O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O|24|320.30000000000007|3.681600000000002|90.9|5|3|0.0|1|4|2|24|0|0.3674743545853852|0.572305210249682|2.4219728492388874|0.8733815423993708|1|0|True|1|1
70421|2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol|CCOP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC|24|356.4430000000001|5.753300000000007|55.760000000000005|4|1|0.6842105263157895|6|1|1|24|0|0.659084137322741|0.5426480969588503|2.7160801985309604|-0.0025016952763541|0|0|False|1|1
70422|4-tritylphenol|Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1|26|336.434|5.774900000000005|20.23|1|1|0.04|4|4|4|26|0|0.4687192018249264|0.3258773369917847|1.6425253210052748|-0.0293912513347346|0|0|False|1|1
70423|2,9-dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione|Cc1ccc2[nH]c3cc4c(=O)c5cc(C)ccc5[nH]c4cc3c(=O)c2c1|26|340.3820000000001|4.292840000000003|65.72|2|2|0.0909090909090909|0|5|5|26|0|0.4129706886970209|0.3366343520192236|2.298174974587802|-0.108493462733523|1|0|False|1|1
70424|phenyl(trityl)diazene|c1ccc(N=NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1|27|348.44900000000007|6.762400000000006|24.72|2|0|0.04|5|4|4|27|0|0.2809919605440316|0.3521878513988576|2.0000979961245395|-0.2543254407239667|0|0|True|1|1
70426|N-[(2-chlorophenyl)methyl]-1-[3-[[(2-chlorophenyl)methylamino]methyl]spiro[3.3]heptan-7-yl]methanamine;dihydrochloride|Clc1ccccc1CNCC1CCC12CCC2CNCc1ccccc1Cl|27|403.3970000000001|5.679200000000005|24.06|2|2|0.4782608695652174|8|4|2|27|4|0.5927116497462808|0.4446630574707722|3.782653204336113|0.0825964424127593|0|0|False|1|1
70427|N-[(2-chlorophenyl)methyl]-1-[3-[[(2-chlorophenyl)methylamino]methyl]spiro[3.3]heptan-7-yl]methanamine|Clc1ccccc1CNCC1CCC12CCC2CNCc1ccccc1Cl|27|403.3970000000001|5.679200000000005|24.06|2|2|0.4782608695652174|8|4|2|27|4|0.5927116497462808|0.4446630574707722|3.782653204336113|0.0825964424127593|0|0|False|1|1
70429|2-diphenylphosphanylethenyl(diphenyl)phosphane|C(=CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1|28|396.41|5.723400000000005|0.0|0|0|0.0|6|4|4|28|0|0.3656348784567166|0.3548164251831586|2.413500715304437|0.1129426796588893|0|0|False|1|1
70508|1-(3-bromo-4-fluorophenyl)ethanone|CC(=O)c1ccc(F)c(Br)c1|11|217.037|2.7908000000000017|17.07|1|0|0.125|1|1|1|11|0|0.6606673343580839|0.1371861824915902|1.7213085591089|-1.4645410546584543|1|0|False|1|1
70509|3-bromo-4-fluorobenzoic acid|O=C(O)c1ccc(F)c(Br)c1|11|219.009|2.2864000000000004|37.3|1|1|0.0|1|1|1|11|0|0.7860222207783902|0.1948686714873854|1.6806199649444444|-1.2214440892916272|1|0|False|1|1
70546|5,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one|COc1ccc(OC)c2c1CCCC2=O|15|206.241|2.2228000000000003|35.53|3|0|0.4166666666666667|2|2|1|15|0|0.743898752790188|0.2513537920260454|2.0214210308918297|0.4987804682312266|1|0|False|1|1
70547|N-[2-(1H-indol-3-yl)ethyl]acetamide|CC(=O)NCCc1c[nH]c2ccccc12|15|202.257|1.8465|44.89|1|2|0.25|3|2|2|15|0|0.7834268059451028|0.3316424115586668|1.7751724747967614|-0.5577266315412618|1|0|False|1|1
70548|(3-bromophenyl)-phenylmethanone|O=C(c1ccccc1)c1cccc(Br)c1|15|261.118|3.680100000000001|17.07|1|0|0.0|2|2|2|15|0|0.7534467678704757|0.219178170813677|1.433851902345955|-0.7291037879412201|1|0|False|1|1
70551|2-(4-methylphenyl)sulfonyl-1,3-dihydropyrazol-5-amine|Cc1ccc(S(=O)(=O)N2CC=C(N)N2)cc1|16|239.3|0.3040199999999999|75.43|4|2|0.2|2|2|1|16|0|0.7782437339169708|0.4085788351325966|2.8808820417818986|-0.9809669567758438|1|0|False|1|1
70552|4-hydroxy-3,5-dinitrobenzoic acid|O=C(O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1|16|228.116|0.9067999999999998|143.81|6|2|0.0|3|1|1|16|0|0.5770031725139315|0.3748338762074233|2.163341345892423|-0.4634136497079375|1|0|False|1|1
70553|N-(ethylideneamino)-2,4-dinitroaniline|CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|16|224.176|1.9206|110.67000000000002|6|1|0.125|4|1|1|16|0|0.4766875364531937|0.4316536706958526|2.5008901569225728|-1.6114211500328626|1|0|False|1|1
70554|N'-amino-4-phenylpyridine-2-carboximidamide|NN=C(N)c1cc(-c2ccccc2)ccn1|16|212.256|1.3276|77.28999999999999|3|2|0.0|2|2|2|16|0|0.3409777335968805|0.494375768467943|2.1599103482580304|-0.8039119400244127|1|0|False|1|1
70555|4-ethoxy-N-phenylaniline|CCOc1ccc(Nc2ccccc2)cc1|16|213.28000000000003|3.8289000000000017|21.26|2|1|0.1428571428571428|4|2|2|16|0|0.8329798064793006|0.3558912219320783|1.3228267077542242|-1.0971440048951808|1|0|False|1|1
70556|1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one|O=C1NCN(c2ccccc2)C12CCNCC2|17|231.29899999999995|0.7024999999999995|44.370000000000005|3|2|0.4615384615384615|1|3|1|17|0|0.7476530955222097|0.2984169620999239|2.9268961142983763|0.0146336968894705|1|0|False|1|1
70557|7-butyl-1,3-dimethylpurine-2,6-dione|CCCCn1cnc2c1c(=O)n(C)c(=O)n2C|17|236.275|0.2337999999999997|61.82|6|0|0.5454545454545454|3|2|2|17|0|0.7662657639902062|0.4883980499955633|2.247072601907446|-1.3988323139526533|1|0|False|1|1
70558|1-benzyl-4-(ethylamino)piperidine-4-carbonitrile|CCNC1(C#N)CCN(Cc2ccccc2)CC1|18|243.354|2.15428|39.06|3|1|0.5333333333333333|4|2|1|18|0|0.8804502497429031|0.3629984197121137|2.2574254851635125|-0.9579000545821054|1|0|False|1|1
70559|dibutoxyphosphorylbenzene|CCCCOP(=O)(OCCCC)c1ccccc1|18|270.309|4.138400000000003|35.53|3|0|0.5714285714285714|9|1|1|18|0|0.4994963377174171|0.2750616985678502|2.392914068525851|-0.0414176513894888|1|0|False|1|1
70561|3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione|CC(C)CCn1c(=O)c2c(ncn2C)n(C)c1=O|18|250.302|0.4797999999999998|61.82|6|0|0.5833333333333334|3|2|2|18|0|0.7956740249380329|0.4986316444508109|2.3766058106072983|-1.1142883388735167|1|0|False|1|1
70563|1-(4-methoxyphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride|COc1ccc(C(=O)CCN2CCCCC2)cc1|18|247.338|2.7539000000000016|29.54|3|0|0.5333333333333333|5|2|1|18|0|0.7492757379129593|0.2943635334093215|1.6358716390096664|-0.9676720211099944|1|0|False|1|1
70564|1-(4-methoxyphenyl)-3-piperidin-1-ylpropan-1-one|COc1ccc(C(=O)CCN2CCCCC2)cc1|18|247.338|2.7539000000000016|29.54|3|0|0.5333333333333333|5|2|1|18|0|0.7492757379129593|0.2943635334093215|1.6358716390096664|-0.9676720211099944|1|0|False|1|1
70565|2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid|CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O|18|475.0200000000001|1.7331999999999996|86.63000000000001|3|3|0.2727272727272727|4|1|1|18|2|0.5800005125090297|0.4492521099060397|2.8637040942926166|0.2527728379489945|1|0|False|1|1
70567|1-benzyl-4-(ethylamino)piperidine-4-carboxamide|CCNC1(C(N)=O)CCN(Cc2ccccc2)CC1|19|261.369|1.116|58.36|3|2|0.5333333333333333|5|2|1|19|0|0.834723543676241|0.415933931795086|2.18887458455016|-0.6707009546513315|1|0|False|1|1
70568|1-benzyl-4-(propan-2-ylamino)piperidine-4-carbonitrile|CC(C)NC1(C#N)CCN(Cc2ccccc2)CC1|19|257.381|2.5427800000000005|39.06|3|1|0.5625|4|2|1|19|0|0.9006636298430234|0.3703414862425497|2.3351668922424658|-1.1074233195673893|1|0|False|1|1
70569|1-hexyl-3,7-dimethylpurine-2,6-dione|CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O|19|264.329|1.014|61.82|6|0|0.6153846153846154|5|2|2|19|0|0.7572685934913487|0.553635212034447|2.2602285293233333|-1.039248122136358|1|0|False|1|1
70570|N-(2-chloropyridin-3-yl)-2-nitrobenzamide|O=C(Nc1cccnc1Cl)c1ccccc1[N+](=O)[O-]|19|277.66700000000003|2.895500000000001|85.13|4|1|0.0|3|2|2|19|0|0.5308794101852891|0.6682733587623294|1.8564785516522395|-2.2679351551432103|1|0|False|1|1
70571|2-[benzyl(nitroso)amino]benzoic acid|O=NN(Cc1ccccc1)c1ccccc1C(=O)O|19|256.261|3.072800000000001|69.97|3|1|0.0714285714285714|5|2|2|19|0|0.6588802315097898|0.6088244813958872|2.156320738396312|-0.6847578674265106|1|0|False|1|1
70572|3-[2-carboxyethylsulfanyl(phenyl)methyl]sulfanylpropanoic acid|O=C(O)CCSC(SCCC(=O)O)c1ccccc1|19|300.40099999999995|3.101000000000001|74.6|4|2|0.3846153846153846|9|1|1|19|0|0.6825988798171964|0.4616864514562964|2.473988275890264|-0.0614321670922105|1|0|False|1|1
70573|1-benzyl-4-(propan-2-ylamino)piperidine-4-carboxamide|CC(C)NC1(C(N)=O)CCN(Cc2ccccc2)CC1|20|275.3960000000001|1.5044999999999995|58.36|3|2|0.5625|5|2|1|20|0|0.8560473153742486|0.4256980472244332|2.2298998613255048|-0.77336561918589|1|0|False|1|1
70574|1-benzyl-4-(propylamino)piperidine-4-carboxamide|CCCNC1(C(N)=O)CCN(Cc2ccccc2)CC1|20|275.3960000000001|1.5060999999999996|58.36|3|2|0.5625|6|2|1|20|0|0.8270773653818235|0.4293098829880701|2.1761376577396163|-0.777743798554215|1|0|False|1|1
70575|(4-methylphenyl)-diphenylphosphane|Cc1ccc(P(c2ccccc2)c2ccccc2)cc1|20|276.3190000000001|3.7532200000000016|0.0|0|0|0.0526315789473684|3|3|3|20|0|0.6390605182243949|0.3277558475424346|2.004942869949057|-0.2037502499399949|1|0|False|1|1
70578|N,N-dimethyl-2,2-diphenoxyacetamide|CN(C)C(=O)C(Oc1ccccc1)Oc1ccccc1|20|271.316|2.5587|38.77|3|0|0.1875|5|2|2|20|0|0.7844749163464342|0.455535655888173|2.020472880411681|-0.54243840841779|1|0|False|1|1
70580|spiro[pyrrolidine-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-2,5-dione|O=C1CC2(C(=O)N1)c1ccccc1CCc1ccccc12|21|277.323|2.1178|46.17|2|1|0.2222222222222222|0|4|2|21|0|0.7497270947074431|0.3551473405621042|2.831901294125803|0.2216051614065714|1|0|False|1|1
70581|spiro[imidazolidine-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-2,4-dione|O=C1NC(=O)C2(N1)c1ccccc1CCCc1ccccc12|22|292.338|2.2583|58.2|2|2|0.2222222222222222|0|4|2|22|0|0.7317590443046368|0.3868510570584759|2.8995475819522696|-0.1826934420863227|1|0|False|1|1
70582|4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluoroaniline|Nc1c(F)c(F)c(-c2c(F)c(F)c(N)c(F)c2F)c(F)c1F|22|328.162|3.6308|52.04|2|2|0.0|1|2|2|22|0|0.4771035220504765|0.4134353310161772|2.6016529657040106|-0.1820642104510272|1|0|False|1|1
70583|N,N-dimethyl-3-(2-methylsulfanylphenothiazin-10-yl)propan-1-amine|CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2|22|330.52199999999993|4.962900000000004|6.48|4|0|0.3333333333333333|5|3|2|22|0|0.7143105590699663|0.3287869981620308|2.3408662143296155|-1.511870657543678|1|0|False|1|1
70584|1-benzyl-4-(cyclohexylamino)piperidine-4-carboxamide|NC(=O)C1(NC2CCCCC2)CCN(Cc2ccccc2)CC1|23|315.461|2.4288|58.36000000000001|3|2|0.631578947368421|5|3|1|23|0|0.8771898272487356|0.4508368479038201|2.2310169256718826|-0.7670055959035653|1|0|False|1|1
70585|2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylethanone|CN1C(=CC(=O)c2ccccc2)Sc2ccc3ccccc3c21|23|317.41300000000007|5.106000000000003|20.31|3|0|0.05|2|4|3|23|0|0.4839463309994705|0.3911750701758235|2.287515433134569|-0.558100236915461|0|0|False|1|1
70586|1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene|Fc1c(F)c(F)c(Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F|23|366.179|5.228800000000001|0.0|1|0|0.0|2|2|2|23|0|0.3985854059909095|0.3360602928133221|2.430946241288771|-0.3247470252994304|0|0|False|1|1
70587|1-benzyl-4-(4-chloroanilino)piperidine-4-carboxamide|NC(=O)C1(Nc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1|24|343.85800000000006|3.272000000000002|58.36000000000001|3|2|0.3157894736842105|5|3|2|24|0|0.8755732844241876|0.6595841472787751|2.0876916668662737|-1.1637498756585625|1|0|False|1|1
70588|5,6-diphenyl-3-pyridin-2-yl-1,2,4-triazine|c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccccc2)cc1|24|310.36|4.2676000000000025|51.56|4|0|0.0|3|4|4|24|0|0.5668945539398182|0.5401327760254458|1.952540496297709|-1.1513033257424623|1|0|False|1|1
70590|(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid|NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O|25|344.3670000000001|0.7796999999999996|132.88|5|5|0.2222222222222222|7|2|2|25|4|0.5040095732874523|0.3785178476137645|2.6374525721429976|0.3629946322396239|0|0|False|1|1
70591|8-benzyl-3-(hydroxymethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one|O=C1N(CO)CN(c2ccccc2)C12CCN(Cc1ccccc1)CC2|26|351.4500000000001|2.2773000000000003|47.02000000000001|4|1|0.3809523809523809|4|4|2|26|0|0.9180498336761682|0.7005185974936688|2.7624857992494167|-0.4894269727248848|1|0|False|1|1
70593|1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine|CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1|23|307.43700000000007|3.985400000000004|12.47|2|0|0.4285714285714285|2|4|2|23|0|0.8317285118719556|0.2584142282151155|2.2975981440145574|0.0279009226490043|1|0|False|1|1
70594|5,6-diphenyl-3-(4-phenylpyridin-2-yl)-1,2,4-triazine|c1ccc(-c2ccnc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)c2)cc1|30|386.4580000000001|5.934600000000004|51.56|4|0|0.0|4|5|5|30|0|0.3837901754361149|0.501486169179047|2.0824063404304987|-0.7784676679875032|0|0|False|1|1
70653|2-[(4-methylphenyl)sulfonylamino]acetic acid|Cc1ccc(S(=O)(=O)NCC(=O)O)cc1|15|229.257|0.3579199999999998|83.47|3|2|0.2222222222222222|4|1|1|15|0|0.7803360512983081|0.3957981737460217|1.6955577341885313|-1.3880452492647868|1|0|False|1|1
70655|N-(methylideneamino)-2,4-dinitroaniline|C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|15|210.149|1.5304999999999995|110.67000000000002|6|1|0.0|4|1|1|15|0|0.4597565978248777|0.4225800842757232|2.6155238880346854|-1.4194344357018|1|0|False|1|1
70656|2-(4-chloro-2-methylphenoxy)-N-methoxyacetamide|CONC(=O)COc1ccc(Cl)cc1C|15|229.663|1.7048199999999996|47.56|3|1|0.3|4|1|1|15|0|0.7999458376385213|0.3735355325550887|1.986450567209172|-1.655465267645707|1|0|False|1|1
70657|1-[2-(4-bromophenoxy)ethyl]pyrrolidine|Brc1ccc(OCCN2CCCC2)cc1|15|270.1699999999999|2.923700000000001|12.47|2|0|0.5|4|2|1|15|0|0.8336960036539953|0.1988870887805917|1.598966335587134|-1.4016936693047468|1|0|False|1|1
70659|6-amino-N-methylnaphthalene-1-sulfonamide|CNS(=O)(=O)c1cccc2cc(N)ccc12|16|236.296|1.3300999999999998|72.19|3|2|0.0909090909090909|2|2|2|16|0|0.7725704069278336|0.5060216732572387|1.993746377446234|-1.2443602489296124|1|0|False|1|1
70660|1-(4-acetylphenyl)pyrrole-2,5-dione|CC(=O)c1ccc(N2C(=O)C=CC2=O)cc1|16|215.208|1.3186|54.45|3|0|0.0833333333333333|2|2|1|16|0|0.5518765104461137|0.278079975225528|2.0801337900336456|-0.595254010032375|1|0|False|1|1
70663|2-(2-sulfosulfanylethylamino)ethoxybenzene|O=S(=O)(O)SCCNCCOc1ccccc1|17|277.367|1.1909999999999994|75.63000000000001|5|2|0.4|8|1|1|17|0|0.4222066288053732|0.511201198892865|2.184582927994404|-0.6138256159828234|1|0|False|1|1
70664|1,4-dicyclohexylbenzene|c1cc(C2CCCCC2)ccc1C1CCCCC1|18|242.40599999999995|5.7820000000000045|0.0|0|0|0.6666666666666666|2|3|1|18|0|0.616168536810819|0.1883911927842781|1.6664440918012282|-0.0646423923019777|0|0|False|1|1
70665|N,N-dimethyl-10H-phenothiazine-2-sulfonamide|CN(C)S(=O)(=O)c1ccc2c(c1)Nc1ccccc1S2|20|306.41200000000003|3.145100000000001|49.41|4|1|0.1428571428571428|2|3|2|20|0|0.789983608577308|0.6005861866950803|2.2493289822046254|-1.8193256152971555|1|0|False|1|1
70666|2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid|CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12|21|308.359|1.2686999999999995|86.71000000000001|4|2|0.2142857142857142|5|2|2|21|0|0.8683827773019763|0.7370307963769692|2.112791798569821|-1.2871170113154098|1|0|False|1|1
70667|tris(phenylsulfanyl)phosphane|c1ccc(SP(Sc2ccccc2)Sc2ccccc2)cc1|22|358.49300000000005|7.590200000000005|0.0|3|0|0.0|6|3|3|22|0|0.4165571007244987|0.6203423127831403|2.474088860869593|-0.2388332158450954|0|0|False|1|1
70668|4-anilino-1-benzylpiperidine-4-carboxamide|NC(=O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1|23|309.41300000000007|2.6186000000000007|58.36000000000001|3|2|0.3157894736842105|5|3|2|23|0|0.8924091921519129|0.6340506837766687|2.0287948820438686|-0.9147224105119348|1|0|False|1|1
70669|1-(cyclohexylamino)anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)cccc21|23|305.37699999999995|4.206600000000003|46.17|3|1|0.3|2|4|2|23|0|0.7712923352562929|0.5099665552537611|2.0034874193573007|-0.1364371031199347|1|0|True|1|1
70671|benzyl(triphenyl)phosphanium;chloride|c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1|26|353.42500000000007|5.180700000000003|0.0|0|0|0.04|5|4|4|26|0|0.4337351276799734|0.3401327778038609|1.9071330440514576|0.0377163082997269|0|0|False|1|1
70672|benzyl(triphenyl)phosphanium|c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1|26|353.42500000000007|5.180700000000003|0.0|0|0|0.04|5|4|4|26|0|0.4337351276799734|0.3401327778038609|1.9071330440514576|0.0377163082997269|0|0|False|1|1
70673|diphenylphosphanyl(diphenyl)phosphane|c1ccc(P(c2ccccc2)P(c2ccccc2)c2ccccc2)cc1|26|370.37200000000007|5.167200000000004|0.0|0|0|0.0|5|4|4|26|0|0.4254718352898241|0.3452608116988219|2.15715483311267|-0.059143917691773|0|0|False|1|1
70674|2-naphthalen-2-yl-5-(4-phenylphenyl)-1,3,4-oxadiazole|c1ccc(-c2ccc(-c3nnc(-c4ccc5ccccc5c4)o3)cc2)cc1|27|348.40500000000003|6.223800000000004|38.92|3|0|0.0|3|5|5|27|0|0.3881572092269661|0.3684496811217396|1.825148184060243|-0.6139983526813554|0|0|False|1|1
70675|4-bis[4-(dimethylamino)phenyl]phosphanyl-N,N-dimethylaniline|CN(C)c1ccc(P(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1|28|391.49900000000014|3.642800000000003|9.72|3|0|0.25|6|3|3|28|0|0.5942393217879225|0.4151790659474085|2.3048485716690443|-0.2736100953557107|1|0|False|1|1
70676|4-[2-(benzenesulfonyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione|O=C1C(CCS(=O)(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1|30|420.4900000000001|3.4616000000000025|74.75999999999999|4|0|0.1304347826086956|6|4|3|30|0|0.5725957495955661|0.7688715499645778|2.415609095349996|-0.5100830327770866|1|0|True|1|1
70677|5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione|O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21|31|444.239|3.7185000000000015|86.74000000000001|6|0|0.1578947368421052|2|4|2|31|0|0.3988888919568019|0.5799922201411071|2.9002991365510926|0.0496537128402258|1|0|False|1|1
70788|2,4-dichloro-6-(trichloromethyl)pyridine|Clc1cc(Cl)nc(C(Cl)(Cl)Cl)c1|12|265.354|4.2151000000000005|12.89|1|0|0.1666666666666666|0|1|1|12|0|0.50546058276856|0.1309876175890074|3.008060668107589|-0.7848673514073415|1|0|False|1|1
70802|2-bromo-1,3,5-trimethoxybenzene|COc1cc(OC)c(Br)c(OC)c1|13|247.088|2.4749|27.69|3|0|0.3333333333333333|3|1|1|13|0|0.8206637640503737|0.2672481612443836|1.79427535440443|-0.1062605926432538|1|0|False|1|1
70808|4-methyl-N-propylbenzenesulfonamide|CCCNS(=O)(=O)c1ccc(C)cc1|14|213.302|1.68332|46.17|2|1|0.4|4|1|1|14|0|0.8268316585401575|0.2974135700062784|1.567767225368252|-1.7427826389728431|1|0|False|1|1
70809|1,2,3,5-tetrachloro-4,6-bis(chloromethyl)benzene|ClCc1c(Cl)c(Cl)c(Cl)c(CCl)c1Cl|14|312.838|5.777800000000001|0.0|0|0|0.25|2|1|1|14|0|0.368834954609278|0.2026400651549268|3.0518558357395618|-0.1421134646625143|0|0|False|1|1
70811|2,3,4,5-tetrachloro-6-(trichloromethyl)pyridine|Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl|14|334.244|5.5219|12.89|1|0|0.1666666666666666|0|1|1|14|0|0.4494746392284504|0.140713486875242|3.161780805472357|-0.5357782649540144|0|0|False|1|1
70813|2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene|C=CC#Cc1ccc(-c2cccs2)s1|14|216.33|4.014100000000001|0.0|2|0|0.0|1|2|2|14|0|0.6316759560143151|0.3211975138106935|2.998844187943545|0.3170609959449215|1|0|False|1|1
70817|1-phenylcyclohexane-1-carboxylic acid|O=C(O)C1(c2ccccc2)CCCCC1|15|204.26899999999992|2.9731000000000014|37.3|1|1|0.4615384615384615|2|2|1|15|0|0.8037013446301116|0.2078236307912366|1.889464424707317|0.0019374129240266|1|0|False|1|1
70818|(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol|Cc1ncc(CO)c2c1OC(C)(C)OC2|15|209.24499999999995|1.52742|51.58000000000001|4|1|0.5454545454545454|1|2|1|15|0|0.7616345956283128|0.3535382685556314|2.9268137942260566|0.6458465851787134|1|0|False|1|1
70820|2,6-dichloro-4-phenylphenol|Oc1c(Cl)cc(-c2ccccc2)cc1Cl|15|239.101|4.366000000000001|20.23|1|1|0.0|1|2|2|15|0|0.7829767293087441|0.2468768221246665|1.661559492430289|-0.3312713872112133|1|0|False|1|1
70825|3,5-ditert-butylphenol|CC(C)(C)c1cc(O)cc(C(C)(C)C)c1|15|206.32899999999995|3.987200000000003|20.23|1|1|0.5714285714285714|0|1|1|15|0|0.6802500634680616|0.1620556045902535|2.0973395965367096|0.0598975680696066|1|0|False|1|1
70828|4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol|CC(C)(C)CC(C)(C)c1ccc(O)c(O)c1|16|222.328|3.811600000000004|40.46|2|2|0.5714285714285714|2|1|1|16|0|0.746882883790109|0.2636066894163984|2.266218268969345|-0.0942038122836187|1|0|True|1|1
70829|4-bromo-2,6-ditert-butylphenol|CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O|16|285.225|4.749700000000004|20.23|1|1|0.5714285714285714|0|1|1|16|0|0.7289703961417631|0.1761979138330396|2.212599629194486|-0.0304349529997874|1|0|False|1|1
70830|(2,6-dimethylphenyl)-phenylmethanone|Cc1cccc(C)c1C(=O)c1ccccc1|16|210.276|3.5344400000000027|17.07|1|0|0.1333333333333333|2|2|2|16|0|0.6928341090210298|0.2078241991286608|1.5296961676560237|-0.3601841304103187|1|0|False|1|1
70831|(2,4-dimethylphenyl)-phenylmethanone|Cc1ccc(C(=O)c2ccccc2)c(C)c1|16|210.276|3.5344400000000027|17.07|1|0|0.1333333333333333|2|2|2|16|0|0.6928341090210298|0.2078241991286608|1.435339244579101|-0.8865142240160497|1|0|False|1|1
70832|(2R)-2-(phenylmethoxycarbonylamino)propanoic acid|CC(NC(=O)OCc1ccccc1)C(=O)O|16|223.228|1.3859|75.63|3|2|0.2727272727272727|4|1|1|16|2|0.8082117867353344|0.4035103693007902|2.031776721092866|-0.468245381976875|1|0|False|1|1
70834|4-hexoxybenzoic acid|CCCCCCOc1ccc(C(=O)O)cc1|16|222.284|3.343900000000001|46.53|2|1|0.4615384615384615|7|1|1|16|0|0.7195285345178133|0.3161633602279497|1.45219155227141|-0.2025426525307812|1|0|False|1|1
70835|1-butyl-3,7-dimethylpurine-2,6-dione|CCCCn1c(=O)c2c(ncn2C)n(C)c1=O|17|236.275|0.2337999999999997|61.82|6|0|0.5454545454545454|3|2|2|17|0|0.7662657639902062|0.4883980499955633|2.285417417960957|-1.2880626196531058|1|0|False|1|1
70836|5H-benzo[c][1]benzazepine-6,11-dione|O=c1[nH]c2ccccc2c(=O)c2ccccc12|17|223.231|2.0415|49.93|2|1|0.0|0|3|3|17|0|0.6336582224011141|0.3753520243726357|1.7066681516992706|-0.3329179363034706|1|0|False|1|1
70837|phenyl-(2,3,4-trihydroxyphenyl)methanone|O=C(c1ccccc1)c1ccc(O)c(O)c1O|17|230.219|2.034400000000001|77.76|4|3|0.0|2|2|2|17|0|0.5445786881458932|0.5363949494438744|1.8774125720205888|0.2904724079528236|1|0|True|1|1
70839|(4-nitrophenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1|17|227.219|2.825800000000001|60.21|3|0|0.0|3|2|2|17|0|0.4598566057363678|0.4482925113290444|1.47986850491748|-0.9749232981344704|1|0|False|1|1
70840|3,5-diphenyl-1H-pyrazole|c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1|17|220.275|3.743700000000002|28.68|1|1|0.0|2|3|3|17|0|0.6997667593059416|0.30872398490999|1.6597724641934963|-1.3532609211205353|1|0|False|1|1
70841|2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid|O=C(CCl)NC(Cc1ccc(O)cc1)C(=O)O|17|257.673|0.7429000000000001|86.63000000000001|3|3|0.2727272727272727|5|1|1|17|2|0.6793833317928942|0.3807146935258226|2.3380352045993806|0.0711708936142411|1|0|False|1|1
70842|1-nitro-4-phenylmethoxybenzene|O=[N+]([O-])c1ccc(OCc2ccccc2)cc1|17|229.235|3.1738000000000017|52.370000000000005|3|0|0.0769230769230769|4|2|2|17|0|0.5972632899585836|0.4610436286383597|1.4113946823115135|-1.1424427305756468|1|0|False|1|1
70843|ethoxy-ethylperoxy-[(4-methoxyphenyl)methyl]phosphane|CCOOP(Cc1ccc(OC)cc1)OCC|17|258.254|3.511700000000003|36.92|4|0|0.5|8|1|1|17|2|0.4059670981022376|0.3574441962494064|3.388605229682992|0.0944571079613588|1|0|False|1|1
70844|5-(furan-2-ylmethyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione|CC(C)C1(Cc2ccco2)C(=O)NC(=O)NC1=O|18|250.254|0.8304999999999998|88.41|4|2|0.4166666666666667|3|2|1|18|0|0.7775645638031288|0.4485575351205103|2.9525105594299053|-0.3092546210417111|1|0|False|1|1
70845|N-(4-hydroxyphenyl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1|18|263.31800000000004|2.5014200000000004|66.4|3|2|0.0769230769230769|3|2|2|18|0|0.836058362641345|0.5693274678424682|1.5600609644534522|-1.2182684106644333|1|0|True|1|1
70846|2-(4-chlorophenyl)indene-1,3-dione|O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1|18|256.688|3.5028000000000024|34.14|2|0|0.0666666666666666|1|3|2|18|0|0.7320324704409014|0.2845765339195057|1.923874249521326|-0.3748813200498889|1|0|True|1|1
70847|2-(2-aminobenzoyl)benzoic acid|Nc1ccccc1C(=O)c1ccccc1C(=O)O|18|241.246|2.198|80.39|3|2|0.0|3|2|2|18|0|0.6372598581440188|0.558259585319326|1.693122502914992|-0.1852642412706666|1|0|True|1|1
70848|2,6-dipyridin-2-ylpyridine|c1ccc(-c2cccc(-c3ccccn3)n2)nc1|18|233.274|3.2056000000000022|38.67|3|0|0.0|2|3|3|18|0|0.6818492617177718|0.4139446601498551|1.913851323427812|-0.75977590865445|1|0|False|1|1
70850|N-(4-methoxyphenyl)-4-methylbenzenesulfonamide|COc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1|19|277.345|2.804420000000001|55.4|3|1|0.1428571428571428|4|2|2|19|0|0.9345809445170352|0.5847565294020334|1.4569229638438197|-1.503405383055516|1|0|False|1|1
70851|9-phenylcarbazole|c1ccc(-n2c3ccccc3c3ccccc32)cc1|19|243.309|4.783700000000003|4.93|1|0|0.0|1|4|4|19|0|0.4529854913239639|0.268862895752441|1.4512639441835589|-0.5765179024891842|1|0|False|1|1
70852|2-(4-ethylbenzoyl)benzoic acid|CCc1ccc(C(=O)c2ccccc2C(=O)O)cc1|19|254.285|3.178200000000001|54.370000000000005|2|1|0.125|4|2|2|19|0|0.8524227595856207|0.4647407628339713|1.5517273179802515|-0.5573030969340314|1|0|False|1|1
70853|3,5-dichloro-N-(4-chlorophenyl)-2-hydroxybenzamide|O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1O|19|316.571|4.604700000000002|49.33|2|2|0.0|2|2|2|19|0|0.8500546972310039|0.4332624366085913|1.746530896187238|-1.3875489794021636|1|0|False|1|1
70854|2-[(2,4-dinitrophenyl)methyl]pyridine|O=[N+]([O-])c1ccc(Cc2ccccn2)c([N+](=O)[O-])c1|19|259.221|2.4888000000000003|99.17|5|0|0.0833333333333333|4|2|2|19|0|0.6198884084016436|0.585869058478012|2.147940090113776|-1.5624290350725003|1|0|False|1|1
70855|2-(phenylmethoxycarbonylamino)butanedioic acid|O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)O|19|267.237|0.8407|112.93000000000002|4|3|0.25|6|1|1|19|2|0.7035377756577336|0.430492246429926|2.13415290201784|-0.0829081841535105|1|0|False|1|1
70858|N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine;hydrochloride|CN(C)CCC=C1c2ccccc2CSc2sccc21|20|301.48|4.737200000000004|3.24|3|0|0.2941176470588235|3|3|2|20|0|0.8055148765711487|0.5005353836436542|2.808816591147405|-0.5809074987589697|1|0|True|1|1
70859|N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine|CN(C)CCC=C1c2ccccc2CSc2sccc21|20|301.48|4.737200000000004|3.24|3|0|0.2941176470588235|3|3|2|20|0|0.8055148765711487|0.5005353836436542|2.808816591147405|-0.5809074987589697|1|0|True|1|1
70861|1-nitro-2-[(2-nitrophenyl)disulfanyl]benzene|O=[N+]([O-])c1ccccc1SSc1ccccc1[N+](=O)[O-]|20|308.34000000000003|4.302400000000002|86.28|6|0|0.0|5|2|2|20|0|0.4646756162554539|0.609676605895849|2.3569581030837465|-0.7790392102669|1|0|False|1|1
70862|2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetic acid|O=C(O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1|20|496.03800000000007|4.020800000000001|66.76|3|2|0.0714285714285714|4|2|2|20|0|0.6286307903982867|0.7145366104267207|2.30461397720962|0.1968501035339|1|0|False|1|1
70863|3-piperidin-1-yl-1-(4-propoxyphenyl)propan-1-one;hydrochloride|CCCOc1ccc(C(=O)CCN2CCCCC2)cc1|20|275.3919999999999|3.5341000000000022|29.54|3|0|0.5882352941176471|7|2|1|20|0|0.7128971523671576|0.3069898562424273|1.7525746813330834|-1.1253173474472449|1|0|False|1|1
70864|3-piperidin-1-yl-1-(4-propoxyphenyl)propan-1-one|CCCOc1ccc(C(=O)CCN2CCCCC2)cc1|20|275.3919999999999|3.5341000000000022|29.54|3|0|0.5882352941176471|7|2|1|20|0|0.7128971523671576|0.3069898562424273|1.7525746813330834|-1.1253173474472449|1|0|False|1|1
70865|1-benzyl-N-phenylpiperidin-4-amine|c1ccc(CN2CCC(Nc3ccccc3)CC2)cc1|20|266.388|3.7631000000000014|15.27|2|1|0.3333333333333333|4|3|2|20|0|0.9060711939481264|0.3508021101639058|1.5522242569298983|-1.254909750002505|1|0|False|1|1
70866|(2S)-2-(phenylmethoxycarbonylamino)pentanedioic acid|O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O|20|281.264|1.2308|112.93000000000002|4|3|0.3076923076923077|7|1|1|20|2|0.692464272357289|0.4399302581682795|2.1493192858912167|0.0284472147674149|1|0|False|1|1
70871|1-nitro-4-(4-nitrophenyl)sulfonylbenzene|O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1|21|308.271|2.3358|120.42000000000002|6|0|0.0|4|2|2|21|0|0.6309556982552892|0.5499176190406746|1.8547111585982703|-1.128740995628429|1|0|False|1|1
70873|4-methyl-N,N-bis(4-methylphenyl)aniline|Cc1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1|22|287.406|6.081660000000005|3.24|1|0|0.1428571428571428|3|3|3|22|0|0.5638100257218691|0.3678434235789751|1.3789644253646411|-0.474794929994859|0|0|False|1|1
70874|tris(4-chlorophenyl)phosphane|Clc1ccc(P(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1|22|365.62700000000007|5.405000000000004|0.0|0|0|0.0|3|3|3|22|0|0.5448027903730347|0.3585555881592893|2.009828161628376|-0.2696070869729591|0|0|False|1|1
70875|(2-benzoylphenyl)-phenylmethanone|O=C(c1ccccc1)c1ccccc1C(=O)c1ccccc1|22|286.33|4.148600000000003|34.14|2|0|0.0|4|3|3|22|0|0.6751651074986541|0.3959821972516789|1.3219589738237651|-0.3639573051756818|1|0|False|1|1
70876|8-(quinolin-8-yldisulfanyl)quinoline|c1cnc2c(SSc3cccc4cccnc34)cccc2c1|22|320.44200000000006|5.582400000000003|25.78|4|0|0.0|3|4|4|22|0|0.4600296746095746|0.4592805991794749|2.3637611194245185|-0.6099058767496183|0|0|False|1|1
70877|1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid|O=C(NCC(=O)N1CCCC1C(=O)O)OCc1ccccc1|22|306.318|0.9883999999999996|95.94|4|2|0.4|5|2|1|22|2|0.8454083751604718|0.5108579902022997|2.349975311480806|-0.8668819920123134|1|0|False|1|1
70878|(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid|O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1|22|299.326|2.6087000000000007|75.63000000000001|3|2|0.1764705882352941|6|2|2|22|2|0.8594123326662736|0.6513114683452991|2.0050088456885327|-0.1981163722484863|1|0|False|1|1
70881|1-benzyl-3-ethyl-6,7-dimethoxyisoquinoline;hydrochloride|CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1|23|307.393|4.405200000000003|31.35|3|0|0.25|5|3|3|23|0|0.6996275403126613|0.4983567821468451|2.084718094652155|-0.2218647198155608|1|0|False|1|1
70882|1-benzyl-3-ethyl-6,7-dimethoxyisoquinoline|CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1|23|307.393|4.405200000000003|31.35|3|0|0.25|5|3|3|23|0|0.6996275403126613|0.4983567821468451|2.084718094652155|-0.2218647198155608|1|0|False|1|1
70884|1-benzyl-4-(4-methylanilino)piperidine-4-carboxamide|Cc1ccc(NC2(C(N)=O)CCN(Cc3ccccc3)CC2)cc1|24|323.4400000000001|2.9270200000000006|58.36|3|2|0.35|5|3|2|24|0|0.8892953599365794|0.6451533613937072|2.0735344762308223|-1.0471044100317624|1|0|False|1|1
70885|1-phenyl-2-(3-phenylphenyl)benzene|c1ccc(-c2cccc(-c3ccccc3-c3ccccc3)c2)cc1|24|306.408|6.687600000000005|0.0|0|0|0.0|3|4|4|24|0|0.3954327589937385|0.2980770648720734|1.2860817538310911|-0.1490608786977124|0|0|False|1|1
70886|1-phenyl-2-(4-phenylphenyl)benzene|c1ccc(-c2ccc(-c3ccccc3-c3ccccc3)cc2)cc1|24|306.408|6.687600000000005|0.0|0|0|0.0|3|4|4|24|0|0.3954327589937385|0.2980770648720734|1.057400611175083|-0.0992559443544625|0|0|False|1|1
70887|1-phenyl-3-(4-phenylphenyl)benzene|c1ccc(-c2ccc(-c3cccc(-c4ccccc4)c3)cc2)cc1|24|306.408|6.687600000000005|0.0|0|0|0.0|3|4|4|24|0|0.3954327589937385|0.2980770648720734|1.066721765021235|-0.2519463624845459|0|0|False|1|1
70889|3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid|O=C(CNC(=O)OCc1ccccc1)NC(Cc1ccccc1)C(=O)O|26|356.3780000000001|1.7249|104.73|4|3|0.2105263157894736|8|2|2|26|2|0.6680089953340222|0.6666284632062363|2.209829026079486|-0.4253846980316038|1|0|False|1|1
70890|N-benzyl-1-[4-[[benzyl(methyl)amino]methyl]cyclohexyl]-N-methylmethanamine;dihydrochloride|CN(Cc1ccccc1)CC1CCC(CN(C)Cc2ccccc2)CC1|26|350.55|5.056800000000005|6.48|2|0|0.5|8|3|2|26|0|0.6566532543449398|0.2291435900920287|1.9404949066733312|-0.715655351127546|0|0|False|1|1
70891|N-benzyl-1-[4-[[benzyl(methyl)amino]methyl]cyclohexyl]-N-methylmethanamine|CN(Cc1ccccc1)CC1CCC(CN(C)Cc2ccccc2)CC1|26|350.55|5.056800000000005|6.48|2|0|0.5|8|3|2|26|0|0.6566532543449398|0.2291435900920287|1.9404949066733312|-0.715655351127546|0|0|False|1|1
70892|2-phenyl-N-[[4-[(2-phenylethylamino)methyl]cyclohexyl]methyl]ethanamine;dihydrochloride|c1ccc(CCNCC2CCC(CNCCc3ccccc3)CC2)cc1|26|350.55000000000007|4.457400000000003|24.06|2|2|0.5|10|3|2|26|0|0.6183891830453697|0.3388983048226874|1.9247879306534017|-0.1758164086820923|1|0|False|1|1
70893|2-phenyl-N-[[4-[(2-phenylethylamino)methyl]cyclohexyl]methyl]ethanamine|c1ccc(CCNCC2CCC(CNCCc3ccccc3)CC2)cc1|26|350.55000000000007|4.457400000000003|24.06|2|2|0.5|10|3|2|26|0|0.6183891830453697|0.3388983048226874|1.9247879306534017|-0.1758164086820923|1|0|False|1|1
70894|2-(2,4,7-trinitrofluoren-9-ylidene)propanedinitrile|N#CC(C#N)=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]|27|363.2450000000001|3.240660000000002|177.0|8|0|0.0|3|3|2|27|0|0.3862860869508844|0.3655866003859653|2.944292031384913|-0.5792258651136666|0|0|True|1|1
70953|3-methyl-5-(trichloromethyl)-1,2,4-oxadiazole|Cc1noc(C(Cl)(Cl)Cl)n1|10|201.44000000000003|2.20472|38.92|3|0|0.5|0|1|1|10|0|0.6041842007448238|0.2282531309494171|3.137038597444744|-1.6188744725060698|1|0|False|1|1
70959|1,3,5-trichloro-2-nitrosobenzene|O=Nc1c(Cl)cc(Cl)cc1Cl|11|210.447|4.044700000000001|29.43|2|0|0.0|1|1|1|11|0|0.6431608674650029|0.1853123647869818|2.5105250047322425|-0.8779039910812272|1|0|False|1|1
70974|5-bromoquinolin-8-ol|Oc1ccc(Br)c2cccnc12|12|224.057|2.7029000000000014|33.120000000000005|2|1|0.0|0|2|2|12|0|0.7456707272858979|0.3100084034676654|2.020342918873901|-0.5592526206186582|1|0|False|1|1
70977|1,3-dichloro-2,4,5,6-tetrafluorobenzene|Fc1c(F)c(Cl)c(F)c(Cl)c1F|12|218.964|3.5498|0.0|0|0|0.0|0|1|1|12|0|0.3552041370095041|0.1638614809860416|2.594589069645787|-0.7300897804369916|1|0|False|1|1
70981|1-chloro-4-methylsulfanyl-2-nitrobenzene|CSc1ccc(Cl)c([N+](=O)[O-])c1|12|203.65|2.9701000000000013|43.14|3|0|0.1428571428571428|2|1|1|12|0|0.4217279466083234|0.2655106396346233|2.0791386767924536|-2.2621290552929003|1|0|False|1|1
70986|4-bromobutoxybenzene|BrCCCCOc1ccccc1|12|229.117|3.2405000000000017|9.23|1|0|0.4|5|1|1|12|0|0.5558920333759546|0.1507996010707413|1.5858162866825634|-0.6251693232766751|1|0|False|1|1
70990|3,4,5-trichloro-2-(trichloromethyl)pyridine|Clc1cnc(C(Cl)(Cl)Cl)c(Cl)c1Cl|13|299.799|4.8685|12.89|1|0|0.1666666666666666|0|1|1|13|0|0.6229166172149657|0.1359589906046354|3.024113875882952|-0.8673058378382384|1|0|False|1|1
70997|2-bromo-1-(2,5-dimethoxyphenyl)ethanone|COc1ccc(OC)c(C(=O)CBr)c1|14|259.09899999999993|2.2814000000000005|35.53|3|0|0.3|4|1|1|14|0|0.6143116621091559|0.3024401382630939|1.8822388852872791|-0.4730797687064001|1|0|False|1|1
71000|4-[bis(2-chloroethyl)amino]phenol|Oc1ccc(N(CCCl)CCCl)cc1|14|234.126|2.6762000000000006|23.47|2|1|0.4|5|1|1|14|0|0.7914712658670389|0.2674765870628495|2.286064017644801|-0.2802650971035713|1|0|False|1|1
71008|1-(4-methoxyphenyl)cyclopentane-1-carbonitrile|COc1ccc(C2(C#N)CCCC2)cc1|15|201.26899999999995|3.0305800000000014|33.02|2|0|0.4615384615384615|2|2|1|15|0|0.73641448048986|0.2020758659386045|2.1802433155838816|-0.3609630586565668|1|0|False|1|1
71009|6-aminonaphthalene-1-sulfonamide|Nc1ccc2c(S(N)(=O)=O)cccc2c1|15|222.26900000000003|1.0694000000000004|86.18|3|2|0.0|1|2|2|15|0|0.707436694193011|0.4601727725149453|1.9767042257457543|-1.043222954346133|1|0|False|1|1
71010|(3-hydroxypyridin-2-yl)-piperidin-1-ylmethanone|O=C(c1ncccc1O)N1CCCCC1|15|206.2449999999999|1.4133|53.43|3|1|0.4545454545454545|1|2|1|15|0|0.7555110842354211|0.3053424954605612|1.908681598231464|-1.11844753567354|1|0|False|1|1
71011|(3-hydroxypyridin-2-yl)-morpholin-4-ylmethanone|O=C(c1ncccc1O)N1CCOCC1|15|208.2169999999999|0.2596|62.66|4|1|0.4|1|2|1|15|0|0.7186777690509755|0.357398760909926|2.031818986424668|-1.4909437330132005|1|0|False|1|1
71012|1,8-dimethyldibenzothiophene|Cc1ccc2sc3cccc(C)c3c2c1|15|212.317|4.6713400000000025|0.0|1|0|0.1428571428571428|0|3|3|15|0|0.5076513802814101|0.2815523048719967|2.033538485530213|-1.2638132642621132|1|0|False|1|1
71013|9-chloroacridine|Clc1c2ccccc2nc2ccccc12|15|213.667|4.041400000000002|12.89|1|0|0.0|0|3|3|15|0|0.5138486507715155|0.1928492368957497|1.6240971048179027|-0.5435342488085934|1|0|False|1|1
71015|10-methylphenothiazine|CN1c2ccccc2Sc2ccccc21|15|213.305|3.919100000000002|3.24|2|0|0.0769230769230769|0|3|2|15|0|0.6522289546314095|0.3069369177745973|1.874174377545176|-0.85945448871746|1|0|True|1|1
71016|3-(2-hydroxyethyl)-1H-quinazoline-2,4-dione|O=c1[nH]c2ccccc2c(=O)n1CCO|15|206.201|-0.3179|75.09|4|2|0.2|2|2|2|15|0|0.7068442452063853|0.5497852465869678|1.924408942979742|-0.8952632843541333|1|0|False|1|1
71017|3-chloro-10H-phenothiazine|Clc1ccc2c(c1)Sc1ccccc1N2|15|233.723|4.548200000000001|12.03|2|1|0.0|0|3|2|15|0|0.6115324449129056|0.252139806691475|2.1079131887339866|-1.13809898853976|1|0|False|1|1
71018|4-[bis(2-chloroethyl)amino]benzaldehyde|O=Cc1ccc(N(CCCl)CCCl)cc1|15|246.137|2.783100000000001|20.31|2|0|0.3636363636363636|6|1|1|15|0|0.5678457408011587|0.2222396229201954|2.392412239683038|-0.42944504927326|1|0|False|1|1
71019|benzenesulfinylsulfanylbenzene|O=S(Sc1ccccc1)c1ccccc1|15|234.34500000000003|3.501500000000002|17.07|2|0|0.0|3|2|2|15|2|0.7560360286607799|0.2757324284758926|2.9233610148981004|-0.4284955267819333|1|0|False|1|1
71021|4-(2-methylprop-2-enoxy)benzenesulfonic acid|C=C(C)COc1ccc(S(=O)(=O)O)cc1|15|228.269|1.8882|63.60000000000001|3|1|0.2|4|1|1|15|0|0.631028433660152|0.3983248451059434|1.9389385034193007|-0.78641065508332|1|0|False|1|1
71022|1-(chloromethyl)-4-phenylsulfanylbenzene|ClCc1ccc(Sc2ccccc2)cc1|15|234.751|4.576600000000003|0.0|1|0|0.0769230769230769|3|2|2|15|0|0.7010857651080268|0.3169238597952551|1.7672411607619587|-0.9323609008862068|1|0|False|1|1
71023|4-phenylsulfanylbenzaldehyde|O=Cc1ccc(Sc2ccccc2)cc1|15|214.289|3.6503000000000014|17.07|2|0|0.0|3|2|2|15|0|0.725331699186152|0.2702472004490307|1.793013888034686|-0.5592084497495334|1|0|False|1|1
71025|2-(carboxymethylsulfonyl)benzoic acid|O=C(O)CS(=O)(=O)c1ccccc1C(=O)O|16|244.224|0.2431000000000002|108.74|4|2|0.1111111111111111|4|1|1|16|0|0.7849596913255811|0.446722605923823|1.9787517720516303|-0.9484561589249876|1|0|False|1|1
71026|dipotassium;naphthalene-1,8-dicarboxylate|O=C([O-])c1cccc2cccc(C(=O)[O-])c12|16|214.176|-0.4332000000000002|80.25999999999999|4|0|0.0|2|2|2|16|0|0.6787074532522097|0.4573511736369554|2.9350771466770027|-0.2559349847280312|1|0|False|1|1
71027|3,3-diphenylprop-2-enal|O=CC=C(c1ccccc1)c1ccccc1|16|208.26|3.317200000000001|17.07|1|0|0.0|3|2|2|16|0|0.5583069477648117|0.2237686459113017|1.8214267077542257|0.272831298232625|1|0|False|1|1
71028|6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole|COc1ccc2[nH]c3c(c2c1)CCNC3C|16|216.284|2.3832000000000004|37.05|2|2|0.3846153846153846|1|3|2|16|2|0.7676123435601429|0.3333948369545426|2.853273954294446|0.6543602798527688|1|0|True|1|1
71029|N-phenyl-7H-purin-6-amine|c1ccc(Nc2ncnc3nc[nH]c23)cc1|16|211.22800000000004|2.0965|66.49000000000001|4|2|0.0|2|3|3|16|0|0.6807693492387814|0.6337590707081739|2.1346330907329474|-1.046658631738287|1|0|False|1|1
71030|2-(benzotriazol-2-yl)aniline|Nc1ccccc1-n1nc2ccccc2n1|16|210.24000000000004|2.0027|56.73|4|1|0.0|1|3|3|16|0|0.6248404238818921|0.566035231123584|2.020216233122472|-1.0339798584015187|1|0|False|1|1
71031|benzenesulfonylsulfanylbenzene|O=S(=O)(Sc1ccccc1)c1ccccc1|16|250.34400000000005|3.167600000000001|34.14|3|0|0.0|3|2|2|16|0|0.784627210432975|0.4011331113984562|1.9952524887262584|-0.70516473169875|1|0|False|1|1
71034|2-methoxyxanthen-9-one|COc1ccc2oc3ccccc3c(=O)c2c1|17|226.231|2.9548000000000005|39.44|3|0|0.0714285714285714|1|3|3|17|0|0.5986931971883012|0.3839482423299706|1.717651825168657|0.0751549602549647|1|0|False|1|1
71035|anthracene-9,10-dicarbonitrile|N#Cc1c2ccccc2c(C#N)c2ccccc12|18|228.254|3.736360000000002|47.58|2|0|0.0|0|3|3|18|0|0.5501368955031745|0.3172666099967577|1.951479791998468|-0.4797518272444388|1|0|False|1|1
71036|2-(4-butanoyl-2,3-dichlorophenoxy)acetic acid|CCCC(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl|18|291.12999999999994|3.439600000000002|63.60000000000001|3|1|0.3333333333333333|6|1|1|18|0|0.8153574028522628|0.4471746223870015|2.1804433106073|-0.307342179637361|1|0|False|1|1
71041|1-dibutylphosphoryloxy-4-nitrobenzene|CCCCP(=O)(CCCC)Oc1ccc([N+](=O)[O-])cc1|20|299.307|4.851900000000005|69.44|4|0|0.5714285714285714|9|1|1|20|0|0.3710007589710228|0.3821888055052828|2.5424707604264025|-0.50784614395464|1|0|False|1|1
71042|6,7-dichloro-1,4-dihydroxyanthracene-9,10-dione|O=C1c2cc(Cl)c(Cl)cc2C(=O)c2c(O)ccc(O)c21|20|309.10400000000004|3.180000000000001|74.60000000000001|4|2|0.0|0|3|2|20|0|0.6254658305152281|0.581994337462394|2.285685026160669|0.3883408104580549|1|0|True|1|1
71043|1,2-bis(4-methoxyphenyl)ethane-1,2-dione|COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1|20|270.284|2.769400000000001|52.60000000000001|4|0|0.125|5|2|2|20|0|0.6189506236384658|0.572248669251044|1.5633654926835732|-0.2044619856858399|1|0|True|1|1
71044|N'-benzoyl-N,N'-dimethylbenzohydrazide|CN(C(=O)c1ccccc1)N(C)C(=O)c1ccccc1|20|268.316|2.4458|40.620000000000005|2|0|0.125|2|2|2|20|0|0.7849033906798734|0.3209204680634119|1.8927654926835729|-0.4547211848073401|1|0|False|1|1
71045|bis[4-(dimethylamino)phenyl]methanethione|CN(C)c1ccc(C(=S)c2ccc(N(C)C)cc2)cc1|20|284.428|3.584900000000003|6.48|3|0|0.2352941176470588|4|2|2|20|0|0.6256722036599665|0.2626337235033295|2.0374117664098463|-0.6032436009671448|1|0|True|1|1
71046|4-(2,4,7-triaminopteridin-6-yl)phenol|Nc1nc(N)c2nc(-c3ccc(O)cc3)c(N)nc2n1|20|269.26800000000003|0.5389999999999999|149.84999999999997|8|4|0.0|1|3|3|20|0|0.4994239898277952|0.2799989560730114|2.503789147039789|-0.06618812550717|0|0|False|1|1
71050|1-nitro-3-(3-nitrophenyl)sulfonylbenzene|O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1|21|308.271|2.3358000000000008|120.42000000000002|6|0|0.0|4|2|2|21|0|0.6309556982552893|0.5499176190406746|2.030662243913952|-1.297691495183381|1|0|False|1|1
71051|4-[1-(4-hydroxyphenyl)octyl]phenol|CCCCCCCC(c1ccc(O)cc1)c1ccc(O)cc1|22|298.42600000000004|5.590200000000007|40.46|2|2|0.4|8|2|2|22|0|0.6235477907547939|0.4588122526513199|1.9396815989449987|0.4111736903857774|0|0|False|1|1
71055|(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoic acid|NC(N)=NCCCC(NC(=O)OCc1ccccc1)C(=O)O|22|308.338|0.4196000000000003|140.03|4|4|0.3571428571428571|8|1|1|22|2|0.3115184398302585|0.3117222776804865|2.435341938824905|0.3852990608316274|0|0|False|1|1
71056|N-(thiophen-2-ylmethyl)-1-[4-[(thiophen-2-ylmethylamino)methyl]cyclohexyl]methanamine;dihydrochloride|c1csc(CNCC2CCC(CNCc3cccs3)CC2)c1|22|334.5540000000001|4.495400000000004|24.06|4|2|0.5555555555555556|8|3|2|22|0|0.7427781366640409|0.5984061277806955|2.339677203340603|-1.1094860567735|1|0|False|1|1
71057|N-(thiophen-2-ylmethyl)-1-[4-[(thiophen-2-ylmethylamino)methyl]cyclohexyl]methanamine|c1csc(CNCC2CCC(CNCc3cccs3)CC2)c1|22|334.5540000000001|4.495400000000004|24.06|4|2|0.5555555555555556|8|3|2|22|0|0.7427781366640409|0.5984061277806955|2.339677203340603|-1.1094860567735|1|0|False|1|1
71058|N-(1-benzylpiperidin-4-yl)-N-phenylacetamide|CC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1|23|308.42500000000007|3.704100000000003|23.550000000000004|2|0|0.35|4|3|2|23|0|0.8595268370484|0.3376472099406413|1.874453665051904|-1.2989056222361657|1|0|False|1|1
71059|2-chloro-4,6-bis(2,4-dimethylphenyl)-1,3,5-triazine|Cc1ccc(-c2nc(Cl)nc(-c3ccc(C)cc3C)n2)c(C)c1|23|323.82700000000006|5.092680000000004|38.67|3|0|0.2105263157894736|2|3|3|23|0|0.658784222006365|0.4576730642221797|2.1484650133584484|-0.7096341166179085|0|0|False|1|1
71060|7-bromo-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide|COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O|23|372.218|4.568800000000003|58.56|3|2|0.0555555555555555|3|3|3|23|0|0.7082981644744669|0.6913130836734273|1.8746072285951367|-0.9213813469782172|1|0|False|1|1
71066|1-(3-chlorophenyl)-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine|COc1ccc(CCN2CCN(c3cccc(Cl)c3)CC2)cc1OC|25|360.88500000000016|3.7219000000000015|24.94|4|0|0.4|6|3|2|25|0|0.7834238428719573|0.5294531245148422|1.814253159253564|-1.2398077356921444|1|0|False|1|1
71067|4-methyl-N-tetradecylbenzenesulfonamide|CCCCCCCCCCCCCCNS(=O)(=O)c1ccc(C)cc1|25|367.5990000000001|5.974420000000006|46.17|2|1|0.7142857142857143|15|1|1|25|0|0.3878761056308716|0.2714047843240262|1.8610655373684093|-0.8471778359473123|0|0|False|1|1
71068|2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid|O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12|26|344.3260000000001|3.846400000000002|100.38|4|2|0.0|3|4|4|26|0|0.5854078675344887|0.694702011336916|1.976180425014597|-0.4761210426283692|1|0|False|1|1
71071|pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene|c1ccc2c(c1)Cc1c-2c2ccccc2c2ccccc12|21|266.343|5.564200000000004|0.0|0|0|0.0476190476190476|0|5|4|21|0|0.3216223323659576|0.2376895976943051|1.918867796256345|0.3062149642083857|0|0|False|1|1
71072|naphtho[2,3-b][1]benzofuran|c1ccc2cc3c(cc2c1)oc1ccccc13|17|218.255|4.739200000000003|13.14|1|0|0.0|0|4|4|17|0|0.415231167306624|0.1726860040876483|1.7345769890803735|0.0171650849272117|1|0|False|1|1
71087|2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine;hydrochloride|CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1|19|272.329|2.4048000000000007|51.44|4|0|0.0714285714285714|2|3|3|19|0|0.7195215313045785|0.535349728836567|2.0125745845501584|-2.38829960682541|1|0|False|1|1
71096|zinc;4-hydroxy-3,5-diiodobenzenesulfonate|O=S(=O)([O-])c1cc(I)c(O)c(I)c1|13|424.961|1.5055000000000005|77.43|4|1|0.0|1|1|1|13|0|0.5471915746025128|0.4580826813203079|3.385985204554281|-0.3559877375543845|1|0|False|1|1
71100|N-(2-methylphenyl)benzamide|Cc1ccccc1NC(=O)c1ccccc1|16|211.264|3.247320000000001|29.1|1|1|0.0714285714285714|2|2|2|16|0|0.8112788228538133|0.2785682277566977|1.166999645916894|-1.5149748896654878|1|0|False|1|1
71101|4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-N,N-dimethylpiperidine-4-carboxamide|CN(C)C(=O)C1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1|30|430.9510000000002|4.564000000000004|40.620000000000005|3|0|0.4166666666666667|7|3|2|30|0|0.6042296823109916|0.5388931804511374|2.368272384386543|-1.2013577310502768|1|0|False|1|1
71104|6-[2-(5-nitrofuran-2-yl)ethenyl]pyridazin-3-amine|Nc1ccc(C=Cc2ccc([N+](=O)[O-])o2)nn1|17|232.199|1.7304|108.08|6|1|0.0|3|2|2|17|0|0.6371605314786163|0.5846328974831836|2.8578983126097874|-0.951724318609453|1|0|False|1|1
71105|2-(6-chloropyridazin-3-yl)sulfanyl-N,N-diethylacetamide|CCN(CC)C(=O)CSc1ccc(Cl)nn1|16|259.762|2.0905|46.09|4|0|0.5|5|1|1|16|0|0.7599914941410489|0.3843268824238686|2.359854419404275|-2.453851411744864|1|0|False|1|1
71107|(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxy-2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(Oc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O|30|426.49400000000014|2.4384|95.94|5|2|0.3181818181818182|6|4|2|30|8|0.6891555578631614|0.8552271782247413|3.4632209618188323|0.1828341219433201|1|0|False|1|1
71108|1-phenyl-3-piperidin-1-ylpyrrolidin-2-one|O=C1C(N2CCCCC2)CCN1c1ccccc1|18|244.338|2.2778|23.550000000000004|2|0|0.5333333333333333|2|3|1|18|2|0.7965479435143136|0.1937590594029967|2.4387890339214344|-0.9636333823793164|1|0|False|1|1
71109|1-(5-phenyl-1,2-oxazol-3-yl)-2-piperidin-1-ylethanol|OC(CN1CCCCC1)c1cc(-c2ccccc2)on1|20|272.348|2.860900000000001|49.5|4|1|0.4375|4|3|2|20|2|0.929471534965792|0.6581940044800431|2.633891617288633|-1.1127784675709251|1|0|False|1|1
71111|5-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid|Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c(C(=O)O)c3)cc2)n1|30|427.4420000000002|3.713440000000002|154.2|8|3|0.1052631578947368|6|3|3|30|0|0.5064794749642006|0.5409097156898709|2.570139834406403|-1.05866609317242|1|0|True|1|1
71115|N,N-dimethyl-3-thioxanthen-9-ylidenepropan-1-amine|CN(C)CCC=C1c2ccccc2Sc2ccccc21|20|281.42400000000004|4.534600000000004|3.24|2|0|0.2222222222222222|3|3|2|20|0|0.6934192475922085|0.3996684799141963|2.3243826388927644|-0.4884346177996448|1|0|True|1|1
71116|2,3-dimethoxy-6-[(pyridine-4-carbonylhydrazinylidene)methyl]benzoic acid|COc1ccc(C=NNC(=O)c2ccncc2)c(C(=O)O)c1OC|24|329.31200000000007|1.5609|110.11|6|2|0.125|6|2|2|24|0|0.614563294878094|0.710160761309705|2.231341185161087|-0.93461580789295|1|0|False|1|1
71117|8-[4-(4-fluorophenyl)-4-oxobutyl]-2-methyl-2,8-diazaspiro[4.5]decane-1,3-dione|CN1C(=O)CC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O|25|346.4020000000001|2.2595|57.690000000000005|4|0|0.5263157894736842|5|3|1|25|0|0.6061338718824869|0.444975233538443|2.796631230172924|-0.999388986838912|1|0|False|1|1
71119|1-butoxy-3-phenoxypropan-2-ol|CCCCOCC(O)COc1ccccc1|16|224.3|2.2430000000000003|38.69|3|1|0.5384615384615384|8|1|1|16|2|0.6882083512947266|0.354329787928802|2.1866930178395965|-0.3618728670921168|1|0|False|1|1
71126|3-(morpholin-4-ylmethyl)-1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione|O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1CN1CCOCC1|24|337.29200000000014|0.0755999999999998|121.73|8|0|0.4615384615384615|5|3|1|24|0|0.3224905002605523|0.3048078468474768|2.963880767790924|-1.874217404001709|0|0|False|1|1
71127|1-(3,3-diphenylpropyl)azepane|c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1|22|293.45399999999995|5.084600000000005|3.24|1|0|0.4285714285714285|5|3|2|22|0|0.742377551991324|0.3649563132402613|1.734136643900044|-0.6412947137274181|0|0|False|1|1
71129|(1R)-N-ethyl-1-[(2R)-oxolan-2-yl]-2-phenylethanamine|CCNC(Cc1ccccc1)C1CCCO1|16|219.32799999999995|2.3862000000000005|21.26|2|1|0.5714285714285714|5|2|1|16|4|0.820713079966576|0.2571726821712858|2.7891932895755573|0.3784730182959999|1|0|False|1|1
71132|1-benzofuran-2-yl-(4-chlorophenyl)methanol|OC(c1ccc(Cl)cc1)c1cc2ccccc2o1|18|258.704|4.167900000000002|33.370000000000005|2|1|0.0666666666666666|2|3|3|18|2|0.748459427014395|0.4000353821545158|2.3648066625917483|-0.0260198278696444|1|0|False|1|1
71135|2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethanol|OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1|25|340.46700000000016|2.4025|35.940000000000005|4|1|0.4285714285714285|8|3|2|25|0|0.7488241015799444|0.6461043643325066|1.9684063297317351|-0.9338833365012842|1|0|False|1|1
71138|1,1,4,4-tetramethyl-6-(1-phenylprop-1-en-2-yl)-2,3-dihydronaphthalene|CC(=Cc1ccccc1)c1ccc2c(c1)C(C)(C)CCC2(C)C|23|304.47700000000003|6.596100000000006|0.0|0|0|0.391304347826087|2|3|2|23|0|0.5484822472784805|0.2829444304471273|2.360746022973835|0.2945354862802608|0|0|False|1|1
71139|N-(3,3-diphenylpropyl)pyridin-4-amine|c1ccc(C(CCNc2ccncc2)c2ccccc2)cc1|22|288.39400000000006|4.715700000000004|24.92|2|1|0.15|6|3|3|22|0|0.7098817178454605|0.454300509698115|1.85775972082312|-0.7680355791053681|1|0|False|1|1
71140|3,14-dimethyl-5-thia-10,14-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16)-pentaene|Cc1csc2ccc3[nH]c4c(c3c12)CN(C)CC4|18|256.374|3.6789200000000015|19.03|2|1|0.3333333333333333|0|4|3|18|0|0.6498497956035438|0.3133512567240135|2.7856429407848147|-0.9408426752414942|1|0|False|1|1
71142|2-[bis(2-hydroxyethyl)amino]-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methylacetamide|CN(C(=O)CN(CCO)CCO)c1ccc(Cl)cc1C(=O)c1ccccc1Cl|28|425.3120000000001|2.4738000000000007|81.08000000000001|5|2|0.3|9|2|2|28|0|0.6038080202519241|0.7463102228158388|2.432181171036291|-1.4827630698768144|1|0|False|1|1
71143|N-(2,5-dimethylpyrrol-1-yl)-6-morpholin-4-ylpyridazin-3-amine|Cc1ccc(C)n1Nc1ccc(N2CCOCC2)nn1|20|273.34|1.6067399999999998|55.21000000000001|6|1|0.4285714285714285|3|3|2|20|0|0.9204157623507718|0.6110797898839772|2.665812081863585|-2.0205084484181954|1|0|False|1|1
71144|1-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-3-propan-2-ylurea|CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1|24|337.464|1.6743999999999992|82.62|4|4|0.6111111111111112|10|1|1|24|2|0.5234119103196837|0.2956948184534305|2.518998112671616|-0.9168641351362532|1|0|False|1|1
71146|imidazo[1,2-a]quinoxaline-2-carboxylic acid|O=C(O)c1cn2c(cnc3ccccc32)n1|16|213.19600000000003|1.5806999999999998|67.49|4|1|0.0|1|3|3|16|0|0.6659481860929458|0.5796900306482359|2.2886253984252534|-1.355553235569113|1|0|False|1|1
71147|[8-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone|CC(C)NCC(O)COc1cccc2c1N(C(=O)c1cccnc1)CCC2|27|369.46500000000015|2.4123|74.69|5|2|0.4285714285714285|7|3|2|27|2|0.7839819601405833|0.8358605721315211|2.888021839950188|-1.0668661452498698|1|0|False|1|1
71148|N-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dimethoxybenzamide|COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC|28|380.4880000000001|3.629200000000002|50.8|4|1|0.4347826086956521|6|4|2|28|4|0.831489022888256|0.7651781129699987|3.5201706773906176|-0.8447243905884819|1|0|False|1|1
71149|1-(3-bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethanol|CC(C)(C)NCC(O)c1cc(Br)no1|14|263.135|1.8586|58.29|4|2|0.6666666666666666|3|1|1|14|2|0.8734405915390241|0.4539135125415665|3.4420119310397714|-0.6544999501332782|1|0|False|1|1
71152|7-phenyl-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-4-one|O=C1CCN=C2CC(c3ccccc3)CN12|16|214.268|1.8047|32.67|2|0|0.3846153846153846|1|3|1|16|2|0.7013193899668939|0.1873459451458738|3.103828305678493|-0.3462337526146875|1|0|False|1|1
71153|2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylurea|NC(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1|22|316.3270000000001|1.4957000000000005|61.60000000000001|3|2|0.5|4|2|1|22|0|0.8847234834503114|0.4381775676024682|2.033078716581461|-2.1159515915675224|1|0|False|1|1
71155|2-hydroxy-5-[2-[[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]benzamide|COCCOc1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1|30|420.46200000000016|0.9246000000000004|132.5|8|4|0.3809523809523809|14|2|2|30|2|0.3318624967106643|0.2886984046457661|2.68918416248108|-0.5663473197306758|1|0|False|1|1
71157|N-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide|Cc1cccc(C)c1NC(=O)CN1CCCC1=O|18|246.31|1.86434|49.41|2|1|0.4285714285714285|3|2|1|18|0|0.8846848475123535|0.2980558078731323|1.8734603490688373|-1.6915432188124395|1|0|False|1|1
71161|4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol|COc1ccc2c(c1)-c1c(ccc(OC)c1O)CC(CCc1ccccc1)N(C)CC2|31|417.5490000000002|5.108200000000005|41.93|4|1|0.3333333333333333|5|4|3|31|2|0.626536493527343|0.8163732350708893|3.258788324265661|0.6029690127577744|0|1|False|1|1
71165|3-methyl-1-(morpholin-4-ylmethyl)-3-phenylpyrrolidine-2,5-dione|CC1(c2ccccc2)CC(=O)N(CN2CCOCC2)C1=O|21|288.347|0.9929|49.85|4|0|0.5|3|3|1|21|2|0.778479530428075|0.3668262988988429|2.832495922120758|-0.8076550020380618|1|0|False|1|1
71166|1,3-bis(4-amino-2-methylquinolin-6-yl)urea|Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1|28|372.4320000000001|4.208240000000001|118.95|5|4|0.0952380952380952|2|4|4|28|0|0.4201757694836355|0.4622560134357828|2.3420492194435774|-0.9792740963547216|0|0|False|1|1
71167|1-benzyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole|c1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1|20|262.356|3.597400000000002|27.82|1|2|0.2222222222222222|2|4|3|20|2|0.7253657985751113|0.3245765070723384|2.5317288663107966|0.6754793836081449|1|0|True|1|1
71168|4-amino-N-(5-chloro-2,6-dimethylpyrimidin-4-yl)benzenesulfonamide|Cc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1|20|312.78200000000004|2.12984|97.97|5|2|0.1666666666666666|3|2|2|20|0|0.8459816625613799|0.7090755321347705|2.3187234876991294|-1.609289870190425|1|0|False|1|1
71170|2-(1-hydroxy-4-phenylcyclohexyl)butanoic acid|CCC(C(=O)O)C1(O)CCC(c2ccccc2)CC1|19|262.349|3.186100000000001|57.53|2|2|0.5625|4|2|1|19|2|0.8757853709729182|0.3404083804468962|2.9257566588560664|0.778530279895958|1|0|False|1|1
71172|1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol;hydrochloride|C=CCOc1ccccc1OCC(O)CNC(C)C|19|265.35299999999995|1.9891|50.72|4|2|0.4666666666666667|9|1|1|19|2|0.6704564525308724|0.4134662276336857|2.5362695761274754|-0.3269790932051825|1|0|False|1|1
71176|3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine;hydrochloride|CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21|22|295.426|4.195100000000004|21.26|2|1|0.4|5|3|2|22|2|0.8349421295896703|0.398518479662777|3.03382203250172|0.6708502893711638|1|0|False|1|1
71177|1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine;hydrate;hydrochloride|CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1|22|309.47800000000007|5.015000000000005|3.24|2|0|0.4|2|4|2|22|2|0.7664689844331224|0.3813147655169805|2.9538098600587777|-0.2400956590181545|0|0|False|1|1
71182|N-[2-hydroxy-5-[1-hydroxy-2-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]methanesulfonamide;hydrochloride|COc1ccc(CCNC(C)C(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1|27|394.4930000000001|2.0265|107.89|6|4|0.3684210526315789|9|2|2|27|4|0.4848667207995441|0.4597379430381753|2.987718593113064|-0.3906819478161147|1|0|False|1|1
71186|7-fluoro-8,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid|Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C|20|275.279|2.654420000000001|59.3|3|1|0.3333333333333333|1|3|2|20|2|0.8700146043523302|0.4832511586688345|3.0396701483620783|-0.2916610327474649|1|0|False|1|1
71187|1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one;hydrochloride|O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1|28|401.4920000000001|1.2234999999999998|86.71000000000001|7|0|0.4210526315789473|6|4|2|28|0|0.672881017074317|0.5754928608140193|2.441149425004543|-1.8125723284978923|1|0|False|1|1
71188|1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid|CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1|26|359.4010000000001|2.3156|65.78|5|1|0.4736842105263157|4|4|2|26|0|0.9075489986969112|0.7845708177962981|2.3650756433098152|-1.0579923554334196|1|0|False|1|1
71189|N-(2-chloro-6-methylphenyl)-2-(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)acetamide|Cc1cccc(Cl)c1NC(=O)C=C1SCC(=O)N1C|19|296.77900000000005|2.6335200000000007|49.41|3|1|0.2307692307692307|2|2|1|19|0|0.8536611537445756|0.3607272901553272|2.672827937607357|-1.524965319709148|1|0|False|1|1
71191|(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile|CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O|21|286.331|1.7536799999999997|73.56|4|1|0.5|1|3|1|21|4|0.853308923265804|0.4074335212301655|3.334793474447192|0.2771213318064142|1|0|False|1|1
71194|2-(2,3-dichloroanilino)benzoic acid|O=C(O)c1ccccc1Nc1cccc(Cl)c1Cl|18|282.126|4.435200000000001|49.33|2|2|0.0|3|2|2|18|0|0.8747501222535965|0.4512549385239026|1.742135118299606|-1.027553691872211|1|0|False|1|1
71195|9-[3-(dimethylamino)propyl]-2-methoxythioxanthen-9-ol|COc1ccc2c(c1)C(O)(CCCN(C)C)c1ccccc1S2|23|329.465|3.7375000000000025|32.7|4|1|0.3684210526315789|5|3|2|23|2|0.9057227546148714|0.647894175994818|3.0293924296920096|-0.2347304598642565|1|0|False|1|1
71196|(2S)-1-cyclohexyl-N-methylpropan-2-amine;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CCC1(c2ccccc2)C(=O)NC(=O)NC1=O|17|232.23899999999995|0.7004|75.27000000000001|3|2|0.25|2|2|1|17|0|0.7368838068366227|0.3524233967486902|2.3862881857685423|0.0676555842937823|1|0|False|1|1
71198|9-[2-(diethylamino)ethoxy]-4-hydroxy-7-methylfuro[3,2-g]chromen-5-one|CCN(CC)CCOc1c2occc2c(O)c2c(=O)cc(C)oc12|24|331.3680000000001|3.273820000000001|76.05000000000001|6|1|0.3888888888888889|6|3|3|24|0|0.7469003614249903|0.8269135498736769|2.851593079535368|0.7450367543007044|1|0|False|1|1
71199|2,5-dihydroxybenzene-1,4-disulfonic acid|O=S(=O)(O)c1cc(O)c(S(=O)(=O)O)cc1O|16|270.23999999999995|-0.4087999999999999|149.2|6|4|0.0|2|1|1|16|0|0.4181983470723409|0.244150802508052|2.636745398425255|0.0870698611998749|1|0|False|1|1
71203|(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one|CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32|22|294.3980000000001|3.774600000000003|25.24|3|0|0.5263157894736842|1|5|2|22|4|0.7995841048628335|0.3387722929780004|3.5333410079524423|0.8944734560793047|1|0|False|1|1
71209|2-(3,4-dichlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one|CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)c(Cl)c1|18|308.18600000000004|2.2689000000000004|54.45|3|0|0.3636363636363636|1|2|1|18|2|0.7995050890542754|0.2904148019986426|3.25136657383435|-0.8781729320612667|1|0|False|1|1
71212|(2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid|NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O|23|650.9760000000001|3.952700000000001|92.78000000000002|4|3|0.1333333333333333|5|2|2|23|2|0.4267101714465896|0.6912249302634247|3.1317822979874856|0.6262933928095|0|0|False|1|1
71213|1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol|COc1ccccc1OCC(O)CNC(C)C|17|239.315|1.4328999999999998|50.72|4|2|0.5384615384615384|7|1|1|17|2|0.7555668229035125|0.4631406308089543|2.241932009552059|-0.3599994468403805|1|0|False|1|1
71219|2-phenyl-4-(2-piperidin-4-ylethyl)quinoline|c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1|24|316.448|4.834000000000003|24.92|2|1|0.3181818181818182|4|4|3|24|0|0.7451794093752873|0.452849935171631|2.0656039578361725|-0.393029576824025|1|0|False|1|1
71220|2-methyl-N-[2-[(2-methylbenzoyl)amino]-1,2-dipyridin-4-ylethyl]benzamide|Cc1ccccc1C(=O)NC(c1ccncc1)C(NC(=O)c1ccccc1C)c1ccncc1|34|450.5420000000002|4.735840000000003|83.98|4|2|0.1428571428571428|7|4|4|34|4|0.4261467989526781|0.8326905614322573|2.994075108815002|-0.6493054059957295|1|1|False|1|1
71222|2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one|COc1ccc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1OC|31|428.5290000000002|3.2414000000000023|60.47|6|0|0.4583333333333333|11|3|2|31|0|0.5476833726179163|0.4936065276168082|2.3324342075811764|-0.2293229400955322|1|0|False|1|1
71224|(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol|CC(O)C(c1ccc2c(c1)OCO2)N1CCOCC1|19|265.309|1.1693999999999998|51.16|5|1|0.5714285714285714|3|3|1|19|4|0.8887874121129871|0.446783816211931|3.0722931983111827|-0.4110925391706736|1|0|False|1|1
71225|5-[methyl(2-phenylethyl)amino]-2-phenyl-2-propan-2-ylpentanenitrile|CC(C)C(C#N)(CCCN(C)CCc1ccccc1)c1ccccc1|25|334.507|5.058680000000005|27.03|2|0|0.4347826086956521|9|2|2|25|2|0.6407804245763667|0.317614306839188|2.689224079577041|-0.2602637748895119|0|0|False|1|1
71227|3-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-methylbutyl]-1H-benzimidazol-2-one|CC(C)(CCn1c(=O)[nH]c2ccccc21)NCC(O)COc1cccc2ccccc12|31|419.5250000000002|3.681000000000002|79.28|5|3|0.32|9|4|4|31|2|0.3866849159565307|0.663032332619376|2.8702750545563287|-0.7495274395710634|1|0|False|1|1
71228|3,8-dimethyl-4-phenyl-2H-pyrazolo[3,4-b][1,4]diazepine-5,7-dione|Cc1[nH]nc2c1N(c1ccccc1)C(=O)CC(=O)N2C|20|270.292|1.7493199999999998|69.3|3|1|0.2142857142857142|1|3|2|20|0|0.8025181240176167|0.4851088515594041|2.642507828358472|-1.1892190033632395|1|0|False|1|1
71229|2-hydroxy-5-[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid|Cc1cc(O)c(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)c(O)cc1C|25|388.4190000000001|1.79884|149.19999999999996|6|4|0.2|4|2|2|25|0|0.579242256571619|0.4621095685670469|2.729817153336405|0.0239142630207119|1|0|False|1|1
71233|2-[8-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide|N#CC1(c2ccc(F)cc2)CCC(N2CCC3(CC2)C(=O)N(CC(N)=O)CN3c2ccc(F)cc2)CC1|37|507.5850000000003|3.2949800000000016|93.67|5|1|0.4642857142857143|5|5|2|37|0|0.6704942984764788|0.8607786034793595|3.4403237518027927|-0.6760499119000001|0|0|False|1|1
71234|N-[2-(pyridine-3-carbonylamino)propyl]pyridine-3-carboxamide|CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1|21|284.319|1.0249|83.98|4|2|0.2|5|2|2|21|2|0.8584446110518918|0.716548486789505|2.420988229813066|-1.100277265490729|1|0|False|1|1
71235|7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid|CC1CCc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23|26|359.40100000000007|2.0978|65.78|5|1|0.4736842105263157|2|4|2|26|2|0.8895623357058032|0.6869967257904722|3.053796021921481|-0.4930039896239346|1|0|False|1|1
71240|2-[4-[(1R,3S)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol|OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1|29|408.43900000000014|4.031100000000003|26.71|3|1|0.4545454545454545|4|4|2|29|4|0.774244305606569|0.5548346963118946|3.157848009669652|-0.5462787282817619|1|0|False|1|1
71241|N-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]acetamide|COc1cc(NC(C)=O)ccc1OCCCN1CCN(c2ccccc2F)CC1|29|401.48200000000014|3.3838000000000026|54.040000000000006|5|1|0.4090909090909091|8|3|2|29|0|0.6875523163388696|0.7876866277520497|1.966868999371087|-1.7287256689288792|1|0|False|1|1
71242|1-(3-phenylmethoxyoct-1-enyl)imidazole|CCCCCC(C=Cn1ccnc1)OCc1ccccc1|21|284.403|4.519500000000004|27.05|3|0|0.3888888888888889|9|2|2|21|2|0.6329959618417257|0.3695142686395916|3.146975723609592|0.0151569688312428|1|0|False|1|1
71244|(2R,4R)-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid|O=C(O)C1CSC(c2ccccc2O)N1C(=O)CCS|20|313.4000000000001|1.7392999999999996|77.84|5|3|0.3846153846153846|4|2|1|20|4|0.7381312554171041|0.4876696782444061|3.366950539688593|-0.171535457336065|1|0|True|1|1
71245|1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene|CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1|28|376.496|6.372000000000006|27.69|3|0|0.28|9|3|3|28|0|0.4340328438666757|0.4447737333697118|2.0249220745771908|-0.8356991361053892|0|0|False|1|1
71246|N-[6-(2,4-difluorophenoxy)-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide|CS(=O)(=O)Nc1cc2c(cc1Oc1ccc(F)cc1F)C(=O)CC2|24|353.3460000000001|3.257500000000002|72.47|4|1|0.1875|4|3|2|24|0|0.9157188133076536|0.7657177996482|2.3867383983956127|-0.858081311803646|1|0|False|1|1
71248|2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylethanesulfonamide|CC(C)NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O|20|296.348|0.6103999999999996|83.55000000000001|4|1|0.3846153846153846|5|2|1|20|0|0.806971105203695|0.5027626504286565|2.11366707744272|-1.3733150837075152|1|0|False|1|1
71249|1-[2-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]phenyl]-3-phenylpropan-1-one|CCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1|27|369.5050000000001|4.020000000000003|58.56|4|2|0.4347826086956521|11|2|2|27|2|0.5875016457828689|0.5892934986180063|2.5757217453079875|-0.4991529376127357|1|0|False|1|1
71250|2-(2-methoxyphenoxy)-2-methyl-1,3-benzodioxin-4-one|COc1ccccc1OC1(C)OC(=O)c2ccccc2O1|21|286.283|2.997100000000001|53.99000000000001|5|0|0.1875|3|3|2|21|2|0.8118123361285248|0.5631477603866175|2.824472075966913|0.4986720946867715|1|0|False|1|1
71253|4-amino-2-methoxy-5-(methylsulfamoyl)-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide|C=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC|26|382.48600000000016|0.565700000000002|113.76|6|3|0.4705882352941176|8|2|1|26|2|0.447304803218388|0.4473451032589159|3.015547944998404|-1.249809968486777|1|0|False|1|1
71254|2-(tert-butylamino)-1-(2-fluorophenyl)ethanol|CC(C)(C)NCC(O)c1ccccc1F|15|211.28|2.2472000000000003|32.26|2|2|0.5|3|1|1|15|2|0.8033431633971991|0.2626638023346269|2.450328882030968|-0.9029213454257532|1|0|False|1|1
71255|7-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CCN2CCC(C(=O)c3ccc(F)cc3)CC2)n(C)c1=O|30|413.45300000000015|1.1676999999999995|82.13|8|0|0.4285714285714285|5|4|3|30|0|0.5867277835892574|0.5552507252215688|2.397654252518411|-1.5245437277357394|1|0|False|1|1
71257|1-(3-chlorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine|COc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NN=C(C)C2|23|328.7990000000001|4.126600000000004|43.18|4|0|0.2222222222222222|3|3|2|23|0|0.8499846885063544|0.5398002191879323|2.4731743291868504|-0.5372883615228957|1|0|False|1|1
71258|4-[5-methyl-6-(2-morpholin-4-ylethylamino)pyridazin-3-yl]phenol|Cc1cc(-c2ccc(O)cc2)nnc1NCCN1CCOCC1|23|314.3890000000001|1.9017199999999992|70.51|6|2|0.4117647058823529|5|3|2|23|0|0.8782601360454834|0.7294967409348372|2.29605871671666|-1.3916992584602133|1|0|False|1|1
71261|N-(2-hydroxyethyl)-2-[4-(2-methylpropyl)phenyl]propanamide|CC(C)Cc1ccc(C(C)C(=O)NCCO)cc1|18|249.354|2.0971|49.33|2|2|0.5333333333333333|6|1|1|18|2|0.8108375637481453|0.3311192046586027|2.3783181829395303|-0.4240040823173278|1|0|False|1|1
71263|N-[4-(1H-imidazol-5-yl)phenyl]-N'-propan-2-ylmethanimidamide|CC(C)N=CNc1ccc(-c2cnc[nH]2)cc1|17|228.299|2.925300000000001|53.07|2|2|0.2307692307692307|4|2|2|17|0|0.6241297730591584|0.4545907877069326|2.730404729407276|-0.7342553645826588|1|0|False|1|1
71265|5-chloro-4-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]ethylamino]-1H-pyridazin-6-one|O=c1[nH]ncc(NCCNCC(O)COc2ccccc2Cl)c1Cl|24|373.24|1.5181000000000004|99.27|6|4|0.3333333333333333|9|2|2|24|2|0.4977244277886861|0.4559119122680404|2.896456915633358|-1.523211402856995|1|0|False|1|1
71267|2-(azepan-1-yl)-N-(2,6-dimethylphenyl)acetamide|Cc1cccc(C)c1NC(=O)CN1CCCCCC1|19|260.381|3.1179400000000017|32.34|2|1|0.5625|3|2|1|19|0|0.9053276418823546|0.2756135356968279|1.6724489435245182|-1.7224570342594163|1|0|False|1|1
71268|2-oxido-3-N,4-N-di(propan-2-yl)-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide|CC(C)NC(=O)c1no[n+]([O-])c1C(=O)NC(C)C|18|256.262|-0.4155999999999991|111.17000000000002|5|2|0.6|4|1|1|18|0|0.7108426880992893|0.4597187180813401|2.943716898987004|-0.92115332743895|1|0|False|1|1
71270|(4-aminophenyl)-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone|Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1|25|335.4510000000001|2.8629000000000016|49.57000000000001|3|1|0.3809523809523809|3|4|2|25|4|0.8776709801062171|0.5746731299345845|3.4632991364962145|-1.0165393044562965|1|0|False|1|1
71272|7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine|COCC1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C|23|393.7120000000001|4.4047000000000045|24.83|3|0|0.2777777777777778|3|3|2|23|2|0.7716639937345975|0.4296392886078861|2.975545802473073|-0.3495954932930826|1|0|False|1|1
71273|N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide|CCCN1CCCCC1C(=O)Nc1c(C)cccc1C|20|274.408|3.5064400000000013|32.34|2|1|0.5882352941176471|4|2|1|20|2|0.910996282737818|0.2956567220813533|2.3724974377393693|-1.369756328882365|1|0|False|1|1
71274|N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-oxidopyridin-1-ium-3-carboxamide|CN(C)Cc1ccc(CSCCNC(=O)c2ccc[n+]([O-])c2)o1|23|335.42900000000003|1.6378|72.42|5|1|0.375|8|2|2|23|0|0.4509715996058254|0.7631342877385751|2.755469713802235|-1.7449381610539911|1|0|False|1|1
71278|4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-enoic acid|COc1cc(C(=O)C=CC(=O)O)cc(OC)c1OC|19|266.249|1.5358999999999998|82.06000000000002|5|1|0.2307692307692307|6|1|1|19|0|0.6208622462425132|0.5195627899045879|2.047897812302798|0.3701443976457421|1|0|False|1|1
71279|N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide;dihydrochloride|COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1|31|427.5450000000002|2.30804|74.27|6|2|0.4583333333333333|9|3|2|31|2|0.6398550561014078|0.6980010521908336|2.5015966346616167|-1.320631000500758|1|0|False|1|1
71283|(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid;hydrochloride|NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O|23|650.9760000000001|3.952700000000001|92.78000000000002|4|3|0.1333333333333333|5|2|2|23|2|0.4267101714465896|0.6912249302634247|3.1317822979874856|0.6262933928095|0|0|False|1|1
71284|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide|Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1|18|265.362|0.60774|75.91|5|2|0.4166666666666667|4|2|2|18|0|0.79412732636072|0.7054738430546691|3.216570502914992|-0.0999951724302944|1|0|False|1|1
71289|2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol|Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O|17|238.203|-1.4816999999999998|99.12|7|1|0.3333333333333333|2|2|2|17|0|0.6873471058074695|0.4615427462894192|2.318881966455942|-1.2248789227072414|1|0|False|1|1
71299|3-[(1S,2R)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid|CCCCCCCCCC=CC=CC(SCCC(=O)O)C(O)c1cccc(-c2nn[nH]n2)c1|33|472.65500000000014|5.729700000000006|111.99|6|3|0.52|17|2|2|33|4|0.1990133018527622|0.530894219041713|3.764927964888504|0.2297365705330667|0|0|False|1|1
71300|3-[2-[4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one|Cc1nc2ccccn2c(=O)c1CCN1CCC(Nc2nc3cccnc3n2Cc2ccco2)CC1|36|483.5760000000002|3.507920000000002|93.49000000000002|9|1|0.3333333333333333|7|6|5|36|0|0.3786379144286055|0.4457604286906915|2.807560737910327|-1.9776222674032|1|0|False|1|1
71301|1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol|OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1|29|405.44100000000014|2.363600000000001|70.95|5|3|0.4545454545454545|6|4|2|29|8|0.68846240126238|0.7770012546937629|3.890470284336807|0.065561054159162|1|0|False|1|1
71304|7-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CCN2CCC(c3c[nH]c4ccccc34)CC2)n(C)c1=O|30|406.4900000000002|1.7945999999999995|80.85|7|1|0.4090909090909091|4|5|4|30|0|0.5603857040002832|0.6594931247307052|2.5317557858687803|-1.0781689705194664|1|0|False|1|1
71305|6-(2,4-dimethylimidazol-1-yl)-8-methyl-1H-quinolin-2-one|Cc1cn(-c2cc(C)c3[nH]c(=O)ccc3c2)c(C)n1|19|253.305|2.6390600000000006|50.68|3|1|0.2|1|3|3|19|0|0.7244597506815148|0.5010399228811523|2.609030075599989|-1.2245684596697526|1|0|False|1|1
71309|(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1|34|523.5740000000002|0.9809999999999997|177.42000000000002|12|3|0.2631578947368421|8|4|2|34|4|0.2551659531538739|0.3001910649606462|3.979151412723116|-0.383092208102838|0|0|False|1|1
71310|5-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole|CCC1(c2cnc[nH]2)Cc2ccccc2C1|16|212.296|2.856300000000001|28.68|1|1|0.3571428571428571|2|3|2|16|0|0.8143548253322204|0.2771158150853636|2.788934072729674|-0.0619206476109|1|0|False|1|1
71312|3-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyridazine|Clc1ccc(N2CCN(CC=Cc3ccccc3)CC2)nn1|22|314.8200000000001|2.9654000000000007|32.260000000000005|4|0|0.2941176470588235|4|3|2|22|0|0.8682663031738055|0.5181286555457985|2.167692351269597|-1.726478734330759|1|0|False|1|1
71314|1,1,4,4-tetramethyl-6-[1-(4-methylsulfonylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene|CC(=Cc1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C|27|382.5690000000002|5.999600000000006|34.14|2|0|0.4166666666666667|3|3|2|27|0|0.6101675850257611|0.3742038803847423|2.520258311679962|-0.1596932040725666|0|0|False|1|1
71319|3-(9-chloro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)-N,N-dimethylpropan-1-amine|CN(C)CCC=C1c2cc(Cl)ccc2CCn2cccc21|21|300.833|4.081000000000003|8.17|2|0|0.3333333333333333|3|3|2|21|0|0.8289848375926864|0.2455200037702369|2.7530143896629387|-0.7444738856084236|1|0|True|1|1
71320|(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid|NCCCCC(NC1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O|26|363.4140000000001|0.5907999999999999|132.95999999999998|5|4|0.5|9|2|1|26|4|0.4719465500504121|0.3102403684121859|3.0733762267678086|-0.0241270717568461|1|0|False|1|1
71321|2-[[2-(4-chlorophenyl)-4-methyl-1,3-oxazol-5-yl]methoxy]-2-methylpropanoic acid|Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O|21|309.749|3.683220000000002|72.56|4|1|0.3333333333333333|5|2|2|21|0|0.9116698814165416|0.7528055105056117|2.533532689258081|-0.7445401404276284|1|0|False|1|1
71322|2-[(2S)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid;hydrochloride|CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O|32|476.6200000000003|2.9719000000000007|95.94|7|2|0.4347826086956521|10|3|2|32|6|0.5091213011621881|0.5562679468219888|3.682738636559252|-0.5373364691859998|1|0|False|1|1
71323|2-[(2S)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid|CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O|32|476.6200000000003|2.9719000000000007|95.94|7|2|0.4347826086956521|10|3|2|32|6|0.5091213011621881|0.5562679468219888|3.682738636559252|-0.5373364691859998|1|0|False|1|1
71324|(2S)-2-[[(2S)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid|O=C(O)CN1CC(c2cccs2)SCC(NC(CCc2ccccc2)C(=O)O)C1=O|30|448.5660000000002|2.4934000000000003|106.94|6|3|0.3809523809523809|9|3|2|30|6|0.5410088770174587|0.6140683896404409|3.6456903103235145|-0.4365077842851131|1|0|False|1|1
71329|N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide|CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1|29|441.57500000000016|1.9829|104.81|6|2|0.3684210526315789|11|2|2|29|0|0.5525349937837031|0.583962339109924|2.1608456907519944|-1.0702744048988|1|0|False|1|1
71330|6-[imidazol-1-yl(phenyl)methyl]-2-methyl-1H-benzimidazole|Cc1nc2ccc(C(c3ccccc3)n3ccnc3)cc2[nH]1|22|288.35400000000004|3.7055200000000017|46.5|3|1|0.1111111111111111|3|4|4|22|2|0.624466990357939|0.5272529518940311|2.7860818127215|-1.284724741947223|1|0|False|1|1
71331|1-[2-[4-[1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine|CCC(=C(c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1|31|523.4580000000004|7.134900000000008|12.47|2|0|0.2857142857142857|8|4|3|31|0|0.2300651609338701|0.3563267701611287|2.228493559899947|-0.8317503513484518|0|0|False|1|1
71333|1-[2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole|ClC(=Cn1cncn1)c1ccc(Cl)cc1Cl|16|274.538|3.779300000000001|30.71|3|0|0.0|2|2|2|16|0|0.8341906734476934|0.3721076027321746|2.945588475348332|-1.5335429561648188|1|0|False|1|1
71336|1-benzhydryl-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine|Cc1ccc(-c2nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)[nH]2)cc1|33|436.6030000000002|5.600740000000005|35.160000000000004|3|1|0.2758620689655172|6|5|4|33|0|0.4272273530453145|0.6057740274295649|2.253832004954029|-1.1789181136490878|0|1|False|1|1
71342|4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-(cyclopropylmethoxy)benzamide|Nc1cc(OCC2CC2)c(C(=O)NC2CN3CCC2CC3)cc1Cl|24|349.8620000000001|2.535000000000001|67.58999999999999|4|2|0.6111111111111112|5|5|1|24|2|0.8015268924231373|0.5545031723960754|3.644280462892258|-0.8463786345928582|1|0|False|1|1
71346|8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione;methanesulfonic acid|O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1|26|358.4380000000001|2.125399999999999|67.87|5|1|0.6|5|4|1|26|2|0.6450701758865461|0.5693418135591103|3.5177657932456974|-0.2913816053952345|1|0|False|1|1
71350|4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid|CCC(CC)(CC(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1)C(=O)O|29|412.5550000000002|5.8006000000000055|79.29|4|2|0.4347826086956521|9|3|2|29|0|0.5453420689779727|0.7220747634729969|2.8398974001537063|-1.0024332338394657|0|0|False|1|1
71351|3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one|Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1|31|420.4880000000001|4.013740000000004|63.64000000000001|6|0|0.375|4|5|4|31|0|0.4991313083426708|0.6314376481931019|2.678417618900584|-1.7391527897874188|1|1|False|1|1
71352|(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride|CN(C)C(CCOc1cccc2ccccc12)c1ccccc1|23|305.42100000000005|4.911600000000004|12.47|2|0|0.238095238095238|6|3|3|23|2|0.6412343676948533|0.3338903163063492|2.312976024145776|-0.4864200531811217|1|0|False|1|1
71353|(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine|CN(C)C(CCOc1cccc2ccccc12)c1ccccc1|23|305.42100000000005|4.911600000000004|12.47|2|0|0.238095238095238|6|3|3|23|2|0.6412343676948533|0.3338903163063492|2.312976024145776|-0.4864200531811217|1|0|False|1|1
71354|2-[(1-benzylindazol-3-yl)methoxy]-2-methylpropanoic acid|CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O|24|324.3800000000001|3.4644000000000013|64.35000000000001|4|1|0.2631578947368421|6|3|3|24|0|0.7539361791521213|0.8373032669570075|2.252326921637076|-0.7682185485572918|1|0|False|1|1
71355|3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea|CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F|42|590.7840000000002|9.788799999999998|61.02|3|2|0.3529411764705882|16|4|4|42|0|0.1008540083243626|0.4667836428811201|2.6304821805416587|-1.4559615189043285|0|1|False|1|1
71356|8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione|Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1|20|275.312|0.2884999999999995|98.7|6|2|0.6153846153846154|4|4|2|20|0|0.8373039804590438|0.6462715153286663|2.661749082104725|-0.551647959528675|1|0|False|1|1
71359|N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]oxadiazol-3-ium-5-yl]-4-methoxybenzamide|COc1ccc(C(=O)Nc2c[n+](N3C(C)CCCC3C)no2)cc1|24|331.396|2.1219|71.48|5|1|0.4705882352941176|4|3|2|24|4|0.8690920701093237|0.7678999232832879|3.572291871610908|-0.6965773046570788|1|0|False|1|1
71360|1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone|COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1|31|426.4880000000001|4.826600000000004|64.80000000000001|6|0|0.4166666666666667|8|4|3|31|0|0.3798624175213931|0.7151399966407584|2.377831620629191|-1.2085642278318485|1|1|False|1|1
71371|disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate|NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]|24|775.864|3.222600000000001|95.61|5|2|0.1333333333333333|5|2|2|24|2|0.4558266797331836|0.675923526872225|3.7763906826016846|0.3901373099613958|0|0|False|1|1
71379|2-[(2,6-dichlorophenyl)methylideneamino]-1-hydroxyguanidine|NC(=NN=Cc1c(Cl)cccc1Cl)NO|15|247.085|1.6207999999999998|83.0|3|3|0.0|2|1|1|15|0|0.4215258549359446|0.3295260138593229|2.723606289535624|-0.9352465645563668|1|0|False|1|1
71388|formaldehyde;oxirane;4-(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1ccc(O)cc1|15|206.329|4.106000000000003|20.23|1|1|0.5714285714285714|2|1|1|15|0|0.7718376945063484|0.1815511633542241|2.03880530815303|-0.3525928294687267|1|0|False|1|1
71396|N,N-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)but-2-yn-1-amine;hydrochloride|CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc21|22|285.39000000000004|4.167100000000003|3.24|1|0|0.1428571428571428|1|3|2|22|0|0.6066326376960814|0.2886440778111759|2.772188501417526|0.1097457674351317|1|0|False|1|1
71397|N,N-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)but-2-yn-1-amine|CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc21|22|285.39000000000004|4.167100000000003|3.24|1|0|0.1428571428571428|1|3|2|22|0|0.6066326376960814|0.2886440778111759|2.772188501417526|0.1097457674351317|1|0|False|1|1
71398|4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol|CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1|22|302.37|3.566400000000004|80.92|4|4|0.3333333333333333|5|2|2|22|4|0.636536149264244|0.5328220151919771|3.0273989406447503|0.6884357906492545|1|0|True|1|1
71399|butanedioic acid;8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine|CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1|23|327.8150000000001|3.7714000000000025|28.07|4|0|0.2777777777777778|0|4|2|23|0|0.7369928778519519|0.4000313373002096|2.295151483651216|-0.7467709630614041|1|0|False|1|1
71400|8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine;hydrochloride|CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1|23|327.8150000000001|3.7714000000000025|28.07|4|0|0.2777777777777778|0|4|2|23|0|0.7369928778519519|0.4000313373002096|2.295151483651216|-0.7467709630614041|1|0|False|1|1
71401|N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride|NC(N)=NC(=O)Cc1c(Cl)cccc1Cl|15|246.097|1.3359|81.47|1|2|0.1111111111111111|2|1|1|15|0|0.6097254058343433|0.2463331110336548|2.330133888034686|-0.8941798475985664|1|0|False|1|1
71405|11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride|CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1|26|351.41000000000014|1.5593999999999992|68.78|5|1|0.3157894736842105|2|4|2|26|0|0.8892761172918336|0.6790830485657141|2.3823033356175074|-1.038213838481873|1|0|False|1|1
71409|4-[(S)-hydroxy-[(2R)-piperidin-2-yl]methyl]benzene-1,2-diol;hydrobromide|Oc1ccc(C(O)C2CCCCN2)cc1O|16|223.272|1.2733|72.72|4|4|0.5|2|2|1|16|4|0.5697472536667831|0.2887280838376052|3.16243021265248|1.335669051984962|1|0|True|1|1
71410|4-[(S)-hydroxy(piperidin-2-yl)methyl]benzene-1,2-diol|Oc1ccc(C(O)C2CCCCN2)cc1O|16|223.272|1.2733|72.72|4|4|0.5|2|2|1|16|4|0.5697472536667831|0.2887280838376052|3.16243021265248|1.335669051984962|1|0|True|1|1
71412|2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride|CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1|24|328.4120000000001|2.1354|95.57999999999998|4|4|0.3157894736842105|8|2|2|24|4|0.5968389616111595|0.5167982168991003|2.8085671704560475|-0.2070266383288166|1|0|False|1|1
71413|N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine;hydrochloride|CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1|24|322.4960000000001|4.392300000000004|6.48|2|0|0.4545454545454545|8|3|2|24|0|0.7109023456343512|0.2229218190874219|2.2438620347592497|-0.8286907374566209|1|0|False|1|1
71416|4-(2-fluorophenyl)-1,3,8-trimethyl-6H-pyrazolo[3,4-e][1,4]diazepin-7-one;hydrochloride|Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C|21|286.31|1.68142|50.49|4|0|0.2666666666666666|1|3|2|21|0|0.8006190285580513|0.453419871644015|2.716838845896362|-0.9383882993809904|1|0|False|1|1
71417|4-acetamido-N-[2-(diethylamino)ethyl]benzamide;hydrochloride|CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1|20|277.368|1.7165999999999997|61.440000000000005|3|2|0.4666666666666667|7|1|1|20|0|0.7974414739790292|0.4350948362241715|1.7367152359508786|-1.7016972903842902|1|0|False|1|1
71420|4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;hydrochloride|CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1|34|477.0480000000002|5.088000000000005|43.78|3|1|0.3448275862068966|7|4|3|34|0|0.5163157587714763|0.7307882086111392|2.548578237545936|-0.3573437327263883|0|1|False|1|1
71421|4-[4-(4-chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide|CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1|35|493.04700000000014|5.100600000000005|63.60000000000001|3|1|0.3448275862068966|7|4|3|35|0|0.3683777776875168|0.795255443108826|3.046867908943173|-0.0050626289004056|0|1|False|1|1
71423|2-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione|Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Sc1ccc(Cl)cc1|24|359.8380000000001|3.342240000000001|67.75|5|1|0.1176470588235294|3|3|3|24|0|0.778351019479139|0.8284131169209624|2.5482114492253807|-1.3931869781530504|1|0|False|1|1
71424|2-[(2-ethoxyphenoxy)methyl]morpholine;hydrochloride|CCOc1ccccc1OCC1CNCCO1|17|237.29899999999992|1.4525|39.72|4|1|0.5384615384615384|5|2|1|17|2|0.8411561496817551|0.4259946715222018|2.5051616527599148|-0.3667113373500942|1|0|False|1|1
71432|4-[N-ethyl-2,4,6-triiodo-3-(methylamino)anilino]-4-oxobutanoic acid|CCN(C(=O)CCC(=O)O)c1c(I)cc(I)c(NC)c1I|21|627.9860000000001|3.759800000000002|69.64|3|2|0.3846153846153846|6|1|1|21|0|0.4718239004299688|0.4860543140697311|3.083603060991611|-0.6955404899772761|0|0|False|1|1
71441|3-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-(2-chloro-6-methylphenyl)propanamide|Cc1cccc(Cl)c1NC(=O)CCN1CCCC2CCCC21|22|320.8640000000001|4.241520000000004|32.34|2|1|0.6111111111111112|4|3|1|22|4|0.8995067275176932|0.3111794011645619|2.8312692703150795|-1.370790483339314|1|0|False|1|1
71442|4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-diphenylbutanamide|NC(=O)C(CCN1CCN2CCCC2C1)(c1ccccc1)c1ccccc1|27|363.505|2.6281000000000017|49.57000000000001|3|1|0.4347826086956521|6|4|2|27|2|0.8583158646660562|0.6412398447248199|2.7424779129910704|-0.6644754391490588|1|0|False|1|1
71448|6-(methylamino)-4-oxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid|CCCc1c2nc(C(=O)O)cc(NC)c2cc2c(=O)cc(C(=O)O)oc12|26|356.3340000000001|2.7318000000000007|129.73|6|3|0.2222222222222222|5|3|3|26|0|0.5950123744287851|0.697116527935622|2.8131634006229245|0.0634335728460923|1|0|False|1|1
71449|2-[[(methoxycarbonylamino)-(2-nitro-5-propylsulfanylanilino)methylidene]amino]ethanesulfonic acid|CCCSc1ccc([N+](=O)[O-])c(NC(=NCCS(=O)(=O)O)NC(=O)OC)c1|27|420.4690000000001|2.1086|160.22999999999996|8|3|0.4285714285714285|8|1|1|27|0|0.1427909395049876|0.3242834887320736|2.895263369635704|-1.1906708412133886|0|0|False|1|1
71450|(1S)-16-hydroxy-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one|COc1ccc2c(c1O)C(=O)N1CCc3cc4c(cc3C1C2)OCO4|25|339.3470000000001|2.4252|68.23|5|1|0.3157894736842105|1|5|2|25|2|0.864159592575851|0.6332655303430758|3.0362254609421555|1.14288379711086|1|0|False|1|1
71453|2-[1-[2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetic acid|N=C(N)c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)O)CC2)cc1|34|468.51000000000033|1.1095700000000002|166.04|6|5|0.3333333333333333|9|3|2|34|2|0.2714274662174601|0.3001821442461119|2.8232312078767894|-0.3728006001073882|0|0|False|1|1
71454|6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1H-benzimidazole;hydrochloride|Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1|22|308.77200000000005|4.050500000000003|46.5|3|1|0.0588235294117647|3|4|4|22|2|0.6203773890845407|0.5391475454731232|2.924225954733334|-1.4287027260576186|1|0|False|1|1
71455|1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1S)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid|CNC(C)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1|29|403.4540000000002|2.616500000000001|83.8|6|2|0.5238095238095238|6|4|2|29|4|0.7715398743887175|0.803315921907253|3.4644795507435813|-0.2080475235109586|1|0|False|1|1
71456|(2R,3R)-2,3-dihydroxybutanedioic acid;3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole|CCCCCCOc1nsnc1C1=CCCN(C)C1|19|281.425|3.2161000000000017|38.25000000000001|5|0|0.7142857142857143|7|2|1|19|0|0.7193179399301258|0.3958956087835847|2.830318593874168|-0.4859427825639263|1|0|False|1|1
71458|N-[(1S)-2-cyclohexyl-1-pyridin-2-ylethyl]-5-methyl-1,3-benzoxazol-2-amine|Cc1ccc2oc(NC(CC3CCCCC3)c3ccccn3)nc2c1|25|335.451|5.654820000000005|50.95|4|1|0.4285714285714285|5|4|3|25|2|0.6538744209671781|0.8024351665680622|2.933262831004525|-1.033965513283668|0|0|False|1|1
71460|1-[4-[5-(4-fluorophenoxy)furan-2-yl]but-3-yn-2-yl]-1-hydroxyurea|CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O|22|304.27700000000004|2.7208999999999994|88.93|4|2|0.1333333333333333|3|2|2|22|2|0.5181528692048257|0.6929503327411153|3.4531023423558|-0.0896338467030817|1|0|False|1|1
71462|2-(5-benzyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetic acid|O=C(O)CN1CSC(=S)N(Cc2ccccc2)C1|18|282.39000000000004|1.8219|43.78|4|1|0.3333333333333333|4|2|1|18|0|0.8499507543293847|0.4505607424906009|2.4003231182996085|-1.2306962445885556|1|0|False|1|1
71465|4-[(1S,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;hydrochloride|CCC(NC(C)C)C(O)c1ccc(O)c(O)c1|17|239.315|1.9078|72.72|4|4|0.5384615384615384|5|1|1|17|4|0.5922201213727966|0.3467140880158666|3.168576011452396|0.5768198686260352|1|0|True|1|1
71466|4-[(1S,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol|CCC(NC(C)C)C(O)c1ccc(O)c(O)c1|17|239.315|1.9078|72.72|4|4|0.5384615384615384|5|1|1|17|4|0.5922201213727966|0.3467140880158666|3.168576011452396|0.5768198686260352|1|0|True|1|1
71468|calcium;2-(pyridine-4-carbonylhydrazinylidene)propanoate|CC(=NNC(=O)c1ccncc1)C(=O)[O-]|15|206.18099999999995|-1.0627999999999995|94.48|5|1|0.1111111111111111|3|1|1|15|0|0.5032483010094562|0.4170293368682051|2.762990154451197|-1.3601664637389863|1|0|False|1|1
71473|1-benzhydryl-4-methylpiperazine;2-hydroxypropanoic acid|CN1CCN(C(c2ccccc2)c2ccccc2)CC1|20|266.38800000000003|3.0234000000000014|6.48|2|0|0.3333333333333333|3|3|2|20|0|0.8423419819869499|0.198702064449239|1.684147086134594|-0.8986937372167452|1|0|False|1|1
71478|N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride|CNCCCC12CCC(c3ccccc31)c1ccccc12|21|277.41100000000006|4.211400000000004|12.03|1|1|0.4|4|5|2|21|0|0.8254375445230729|0.2812382430283029|3.3019958788281283|0.8309341841397668|1|0|False|1|1
71479|3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine;but-2-enedioic acid|CN(C)CCCOC1(Cc2ccccc2)CCCCCC1|21|289.4630000000001|4.290400000000004|12.47|2|0|0.6842105263157895|7|2|1|21|0|0.5482288104290952|0.2109123471589106|2.297405032790304|0.1852206635041428|1|0|False|1|1
71482|6-chloro-3-(dimethoxyphosphorylsulfanylmethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one|COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21|19|324.682|2.7345000000000006|83.56|8|0|0.3333333333333333|5|2|2|19|0|0.7816998855321817|0.4800234900268128|3.4632968725186|-1.0226795820327264|1|0|False|1|1
71483|(6R,7R)-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CSC12|35|516.5130000000003|2.559000000000001|172.99|9|2|0.1904761904761904|8|4|2|35|4|0.3035618155887835|0.4376830566835719|3.645044681933285|-0.9263169126725944|0|0|False|1|1
71489|4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide;bromide|C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1|25|337.48700000000025|3.478600000000002|43.09|1|1|0.4090909090909091|6|3|2|25|0|0.8058874941769695|0.4136912656993105|2.6158993130997192|-0.0201781068899639|1|0|False|1|1
71490|4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide|C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1|25|337.48700000000025|3.478600000000002|43.09|1|1|0.4090909090909091|6|3|2|25|0|0.8058874941769695|0.4136912656993105|2.6158993130997192|-0.0201781068899639|1|0|False|1|1
71493|2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenothiazin-10-ylpropan-1-one;bromide|CC(C(=O)N1c2ccccc2Sc2ccccc21)[N+]1(C)CCCC1|24|339.4840000000002|4.444800000000003|20.31|2|0|0.35|2|4|2|24|2|0.753786945503779|0.2968185837123765|3.275795406681952|-0.4088214702798375|1|0|False|1|1
71494|2-(1-methylpyrrolidin-1-ium-1-yl)-1-phenothiazin-10-ylpropan-1-one|CC(C(=O)N1c2ccccc2Sc2ccccc21)[N+]1(C)CCCC1|24|339.4840000000002|4.444800000000003|20.31|2|0|0.35|2|4|2|24|2|0.753786945503779|0.2968185837123765|3.275795406681952|-0.4088214702798375|1|0|False|1|1
71499|2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-methylquinolin-1-ium-6-amine;chloride|Cc1cc(C=Cc2ccc3cc(N)ccc3[n+]2C)c(C)n1-c1ccccc1|27|354.47700000000003|4.824440000000003|34.83|2|1|0.125|3|4|4|27|0|0.4151753366660126|0.4278556539932143|2.626331156643216|-0.8157710005316702|1|0|True|1|1
71500|2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1-methylquinolin-1-ium-6-amine|Cc1cc(C=Cc2ccc3cc(N)ccc3[n+]2C)c(C)n1-c1ccccc1|27|354.47700000000003|4.824440000000003|34.83|2|1|0.125|3|4|4|27|0|0.4151753366660126|0.4278556539932143|2.626331156643216|-0.8157710005316702|1|0|True|1|1
71518|2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-trimethylazanium;iodide|C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1|23|314.40500000000003|2.1719|46.53|3|1|0.3157894736842105|6|2|2|23|0|0.6564847670411685|0.598504785124706|2.2727666960507555|0.0452270600344957|1|0|False|1|1
71523|2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethylsulfanium;iodide|C[S+](C)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1|22|323.47800000000024|2.8756000000000013|46.53|3|1|0.6111111111111112|6|2|1|22|2|0.6466728369960371|0.4311216324323901|3.161509554656984|0.2564461658676773|1|0|False|1|1
71524|2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-dimethylsulfanium|C[S+](C)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1|22|323.47800000000024|2.8756000000000013|46.53|3|1|0.6111111111111112|6|2|1|22|2|0.6466728369960371|0.4311216324323901|3.161509554656984|0.2564461658676773|1|0|False|1|1
71525|2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-dimethylsulfanium;iodide|C[S+](C)CCOC(=O)C(c1ccccc1)C1CCCCC1|21|307.47900000000016|3.771600000000003|26.3|2|0|0.6111111111111112|6|2|1|21|2|0.5905086239351641|0.2530769086534287|3.0772636144284515|0.1035416864251857|1|0|False|1|1
71526|2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-dimethylsulfanium|C[S+](C)CCOC(=O)C(c1ccccc1)C1CCCCC1|21|307.47900000000016|3.771600000000003|26.3|2|0|0.6111111111111112|6|2|1|21|2|0.5905086239351641|0.2530769086534287|3.0772636144284515|0.1035416864251857|1|0|False|1|1
71529|3-(5-bromofuran-2-carbonyl)oxybutyl-diethyl-methylazanium;iodide|CC[N+](C)(CC)CCC(C)OC(=O)c1ccc(Br)o1|19|333.246|3.4639000000000024|39.44|3|0|0.6428571428571429|7|1|1|19|2|0.5665920750489425|0.3501272352126185|3.4389755438556406|-0.4828709100091841|1|0|False|1|1
71530|3-(5-bromofuran-2-carbonyl)oxybutyl-diethyl-methylazanium|CC[N+](C)(CC)CCC(C)OC(=O)c1ccc(Br)o1|19|333.246|3.4639000000000024|39.44|3|0|0.6428571428571429|7|1|1|19|2|0.5665920750489425|0.3501272352126185|3.4389755438556406|-0.4828709100091841|1|0|False|1|1
71544|2,2-bis(2-methylpropoxy)ethylbenzene|CC(C)COC(Cc1ccccc1)OCC(C)C|18|250.382|3.900400000000003|18.46|2|0|0.625|8|1|1|18|0|0.6514269015804985|0.2126136370092371|2.255730502914993|-0.0673187526112816|1|0|False|1|1
71545|2-phenylquinoline|c1ccc(-c2ccc3ccccc3n2)cc1|16|205.26|3.9018000000000015|12.89|1|0|0.0|1|3|3|16|0|0.5867415859352083|0.1994889614777859|1.3993821291944872|-0.9499820943051624|1|0|False|1|1
71549|4-(4-carbamimidoylphenoxy)benzenecarboximidamide;2-hydroxyethanesulfonic acid|N=C(N)c1ccc(Oc2ccc(C(=N)N)cc2)cc1|19|254.293|2.0470400000000004|108.97|3|4|0.0|4|2|2|19|0|0.4947909617270124|0.4010459096092662|1.870703515367769|-0.1070046063775052|0|0|False|1|1
71577|disodium;benzene-1,3-disulfonate|O=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1|14|236.226|-0.5051999999999995|114.4|6|0|0.0|2|1|1|14|0|0.6388128708933292|0.3029533071349968|3.2687498164613693|-0.7786985491993571|1|0|False|1|1
71580|2-(3,4,5-trimethoxyphenyl)ethanamine;hydrochloride|COc1cc(CCN)cc(OC)c1OC|15|211.261|1.2136000000000002|53.71000000000001|4|1|0.4545454545454545|5|1|1|15|0|0.7950998224200284|0.4452520769254615|1.7866944696481948|0.5197700966125933|1|0|False|1|1
71586|disodium;2-(3-oxido-1H-indol-2-yl)-1H-indol-3-olate|[O-]c1c(-c2[nH]c3ccccc3c2[O-])[nH]c2ccccc12|20|262.26800000000003|2.4634|77.69999999999999|2|2|0.0|1|4|4|20|0|0.5524175724438054|0.3930769585810946|3.071459031465708|-0.0955596546002549|1|0|False|1|1
71587|2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;dihydrochloride|OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1|27|363.50500000000017|3.308500000000002|29.950000000000003|4|1|0.391304347826087|6|4|2|27|0|0.8528457561397796|0.6592283474181294|2.3188032695303296|-0.5226309161887889|1|0|False|1|1
71595|1,1-diphenyl-3-piperidin-1-ylpropan-1-ol;hydrochloride|OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1|22|295.42600000000004|3.7985000000000033|23.47|2|1|0.4|5|3|2|22|0|0.9067132451704352|0.4068135111188218|1.9647247773051009|-0.5951660578650546|1|0|False|1|1
71609|sulfuric acid;2-(3,4,5-trimethoxyphenyl)ethanamine|COc1cc(CCN)cc(OC)c1OC|15|211.261|1.2136000000000002|53.71000000000001|4|1|0.4545454545454545|5|1|1|15|0|0.7950998224200284|0.4452520769254615|1.7866944696481948|0.5197700966125933|1|0|False|1|1
71612|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;hydrochloride|OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1|26|374.91200000000015|3.055900000000001|35.940000000000005|4|1|0.4285714285714285|8|3|2|26|2|0.720292463198365|0.6703347366146517|2.4583368113951654|-1.1687594999792348|1|0|False|1|1
71616|(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol|CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F|25|349.31600000000003|2.1769|76.72|6|1|0.25|5|3|3|25|4|0.7639757614487599|0.8255237661070525|3.590676270184087|-0.7589210596462561|1|0|False|1|1
71620|4-[4-(4-hydroxy-3-methylphenyl)hexan-3-yl]-2-methylphenol|CCC(c1ccc(O)c(C)c1)C(CC)c1ccc(O)c(C)c1|22|298.426|5.402040000000006|40.46|2|2|0.4|5|2|2|22|4|0.7753170452118223|0.4717667858062879|3.1101712483370587|0.2907078287977773|0|0|False|1|1
71621|7-chloro-4-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid|O=C(O)c1cc(Cl)c2c(c1O)CCC2|14|212.63199999999995|2.2325|57.53|2|2|0.3|1|2|1|14|0|0.7507147181466565|0.2615994103353138|2.352286658566632|0.2416555689337927|1|0|False|1|1
71622|2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone|CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1|36|498.6200000000004|3.7374000000000014|77.54|6|0|0.5|12|3|2|36|0|0.4438057091125621|0.5121603945730674|2.240727245209909|-0.4973847091765416|1|0|False|1|1
71623|1-[(4-chlorophenyl)-phenylmethyl]-4-(3-phenylprop-2-enyl)piperazine|Clc1ccc(C(c2ccccc2)N2CCN(CC=Cc3ccccc3)CC2)cc1|29|402.9690000000001|5.760400000000007|6.48|2|0|0.2307692307692307|6|4|3|29|2|0.5167396115846129|0.271848053923974|2.472213967395861|-0.9585201988676104|0|0|False|1|1
71629|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol|Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2O|22|306.27|1.037|130.61|7|6|0.2|1|3|2|22|6|0.433876333344741|0.2083317070587688|3.6472618067177818|2.353591888718405|0|0|True|1|1
71632|4-[2-(ethylamino)-1-hydroxypropyl]benzene-1,2-diol|CCNC(C)C(O)c1ccc(O)c(O)c1|15|211.261|1.1291999999999998|72.72|4|4|0.4545454545454545|4|1|1|15|4|0.5632719285067509|0.3237466264031681|3.0123356253388343|0.8276121830302798|1|0|True|1|1
71636|1-[2-[(2-chlorophenyl)-phenylmethoxy]ethyl]-4-[(2-methylphenyl)methyl]piperazine|Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1|31|435.0110000000001|5.572220000000006|15.71|3|0|0.3333333333333333|8|4|3|31|2|0.4604227814171951|0.4609854413488171|2.5605643400331672|-1.0984525378375711|0|0|False|1|1
71637|(1R,5R)-3-benzhydryloxy-8-ethyl-8-azabicyclo[3.2.1]octane|CCN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2|24|321.46400000000006|4.8079000000000045|12.47|2|0|0.4545454545454545|5|4|2|24|4|0.7835175111298817|0.3062506263312459|3.652158402108607|0.0578391554501291|1|0|False|1|1
71640|4-benzhydryloxy-1-methylpiperidine;8-chloro-1,3-dimethyl-7H-purine-2,6-dione|CN1CCC(OC(c2ccccc2)c2ccccc2)CC1|21|281.3990000000001|3.886800000000002|12.47|2|0|0.3684210526315789|4|3|2|21|0|0.8428209643790592|0.2860589462000327|1.9323116105066127|-0.2410177820980905|1|0|False|1|1
71643|2-(benzyliminomethyl)phenol|Oc1ccccc1C=NCc1ccccc1|16|211.264|3.011300000000001|32.59|2|1|0.0714285714285714|3|2|2|16|0|0.7775605564591542|0.3700048021081676|1.9755962658556976|-0.3621156099039438|1|0|False|1|1
71644|1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine|CN(C)CC1=Cc2ccccc2Sc2ccccc21|19|267.397|4.253400000000004|3.24|2|0|0.1764705882352941|2|3|2|19|0|0.7998217058031644|0.364324138348701|2.4992318805874536|-0.4938013007767948|1|0|False|1|1
71645|(2-hydroxy-4-methoxyphenyl)-(4-methylphenyl)methanone|COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1|18|242.274|2.940220000000001|46.53|3|1|0.1333333333333333|3|2|2|18|0|0.8416077318632275|0.5126762469656786|1.6141800413765282|-0.2470474461749889|1|0|False|1|1
71646|7-[[4-(dimethylamino)phenyl]methyl]-1,3-dimethylpurine-2,6-dione|CN(C)c1ccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1|23|313.36100000000005|0.5479999999999998|65.06|7|0|0.3125|3|3|3|23|0|0.7081303237373263|0.5261852818486116|2.2254650476991085|-1.4041119236735695|1|0|True|1|1
71647|3,5-diiodo-4-oxo-1H-pyridine-2,6-dicarboxylic acid|O=C(O)c1[nH]c(C(=O)O)c(I)c(=O)c1I|15|434.91100000000006|0.9805|107.46|3|3|0.0|2|1|1|15|0|0.6013333541248521|0.3703836503414113|3.2045764386419737|0.01292191556868|1|0|False|1|1
71654|1-(2,4-dimethoxyphenyl)-1-phenylethanol|COc1ccc(C(C)(O)c2ccccc2)c(OC)c1|19|258.317|2.959600000000001|38.69|3|1|0.25|4|2|2|19|2|0.915966908955142|0.5243334341888477|2.332916600800914|-0.0716752012737684|1|0|False|1|1
71658|(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine;hydrochloride|c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1|23|309.40899999999993|3.4452000000000016|30.49|3|1|0.4|3|4|2|23|4|0.9418546335851352|0.4967532025165474|3.21103609221778|0.6897082590970826|1|0|False|1|1
71659|2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine|c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1|23|309.40899999999993|3.4452000000000016|30.49|3|1|0.4|3|4|2|23|4|0.9418546335851352|0.4967532025165474|3.21103609221778|0.6897082590970826|1|0|False|1|1
71661|2-pentoxybenzamide|CCCCCOc1ccccc1C(N)=O|15|207.273|2.3545|52.32|2|1|0.4166666666666667|6|1|1|15|0|0.7278427330575755|0.318438552317371|1.5599715803423797|-0.7522688048023134|1|0|False|1|1
71662|2-cyclohexyl-3,5-dimethylphenol|Cc1cc(C)c(C2CCCCC2)c(O)c1|15|204.313|4.056740000000003|20.23|1|1|0.5714285714285714|1|2|1|15|0|0.7311283613012252|0.1687266284601177|2.060523228694027|0.3924556993095066|1|0|False|1|1
71663|1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide|NC(=Nc1ccc(Cl)cc1)N=C(N)N1CCN(C(N)=NC(N)=Nc2ccc(Cl)cc2)CC1|32|475.38800000000026|1.833000000000001|160.0|2|4|0.2|2|3|2|32|0|0.3829704107597742|0.2966372188066131|2.9150263073713774|-0.601379039382925|0|0|False|1|1
71666|N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide|CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N|21|308.36300000000006|1.83062|98.41|7|1|0.3846153846153846|4|2|1|21|0|0.6688640563311474|0.4299961277032186|3.810396140326068|-0.0989692859954428|1|0|False|1|1
71669|2-(2-hydroxynaphthalen-1-yl)cyclohexan-1-one|O=C1CCCCC1c1c(O)ccc2ccccc12|18|240.302|3.772100000000002|37.3|2|1|0.3125|1|3|2|18|2|0.8233792968211352|0.3415046385331602|2.609436248390562|0.3486931971624|1|0|False|1|1
71670|4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-hydroxy-7-iodoquinoline-5-sulfonic acid|CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12|22|319.88000000000005|4.810600000000004|28.16|3|1|0.5|8|2|2|22|2|0.75641175721287|0.5193199580384674|2.670786229594949|-1.2683718846651864|1|0|False|1|1
71671|N'-(1-phenylethyl)benzohydrazide|CC(NNC(=O)c1ccccc1)c1ccccc1|18|240.306|2.682200000000001|41.13|2|2|0.1333333333333333|4|2|2|18|2|0.8066594755632359|0.4307811603867293|2.1095927572663022|-1.0419392518387942|1|0|False|1|1
71673|2-cyclohexyl-4-iodo-3,5-dimethylphenol|Cc1cc(O)c(C2CCCCC2)c(C)c1I|16|330.20899999999995|4.661340000000003|20.23|1|1|0.5714285714285714|1|2|1|16|0|0.7426358180795024|0.1928703984724584|2.5703663075161653|0.326438718236475|1|0|False|1|1
71675|N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine|CC(Cc1ccccc1)NCc1ccccc1Cl|18|259.78|4.060800000000003|12.03|1|1|0.25|5|2|2|18|2|0.8539029702777097|0.2825279918997486|2.023621455491156|-1.0637414559753609|1|0|False|1|1
71679|2-N,2-N,4-N,4-N-tetraethyl-6-hydrazinyl-1,3,5-triazine-2,4-diamine|CCN(CC)c1nc(NN)nc(N(CC)CC)n1|18|253.354|0.8496000000000001|83.2|7|2|0.7272727272727273|7|1|1|18|0|0.5502576529829146|0.4239211567163401|2.728686069633987|-1.1488973875452335|1|0|False|1|1
71681|4,4-diphenyl-N-propan-2-ylcyclohexan-1-amine|CC(C)NC1CCC(c2ccccc2)(c2ccccc2)CC1|22|293.4540000000001|4.913300000000004|12.03|1|1|0.4285714285714285|4|3|2|22|0|0.8439711935358676|0.2862887799664682|2.187262059109834|0.0437105619151863|1|0|False|1|1
71684|4-[1-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol|COc1ccccc1N1CCN(CC(O)c2ccc(O)c(O)c2)CC1|25|344.4110000000001|1.962|76.4|6|3|0.3684210526315789|5|3|2|25|2|0.7201289497341545|0.6834429235366579|2.5122136787103013|-0.5981382893909839|1|0|True|1|1
71685|N-[4-(2,2,2-trichloro-1-hydroxyethoxy)phenyl]acetamide|CC(=O)Nc1ccc(OC(O)C(Cl)(Cl)Cl)cc1|17|298.553|2.7124000000000006|58.56|3|2|0.3|3|1|1|17|2|0.6661496173842264|0.4108795675297884|2.8375758066060683|-0.7311843392341646|1|0|False|1|1
71688|(1-hydroxynaphthalen-2-yl)iminourea|NC(=O)N=Nc1ccc2ccccc2c1O|16|215.212|2.707800000000001|88.04|3|2|0.0|1|2|2|16|0|0.7160032185603556|0.4682117723957517|2.509345398425255|-0.21099680169005|1|0|True|1|1
71693|4-[3-[4-(phenoxymethyl)phenyl]propyl]morpholine|c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1|23|311.42499999999995|3.530400000000002|21.700000000000003|3|0|0.4|7|3|2|23|0|0.780613912504037|0.4202542505099519|1.7015651910340337|-1.1041960914496738|1|0|False|1|1
71695|N-(2-methylphenyl)-2-pyrrolidin-1-ylpropanamide|Cc1ccccc1NC(=O)C(C)N1CCCC1|17|232.327|2.4178200000000007|32.34|2|1|0.5|3|2|1|17|2|0.867685900698874|0.2657061863285569|1.9798369604522208|-2.021944685086789|1|0|False|1|1
71696|2-ethyl-3-[3-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one|CCN1C(=O)c2ccccc2C1Nc1cccc(OCCN2CCCCC2)c1|28|379.5040000000003|4.137700000000003|44.81000000000001|4|1|0.4347826086956521|7|4|2|28|2|0.7853696263331171|0.7403179968068474|2.7232355686777066|-1.2812694623653895|1|0|False|1|1
71697|2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-methylpropanoic acid|CC(C)(OCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O|21|304.7730000000001|4.386800000000004|46.53|2|1|0.2352941176470588|5|2|2|21|0|0.8909814980881079|0.4860575798160731|1.907325848548881|-0.3565718358346286|1|0|False|1|1
71698|1-[(2-methyl-1H-indol-4-yl)oxy]-3-(propan-2-ylamino)propan-2-ol|Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1|19|262.35299999999995|2.21402|57.28|3|3|0.4666666666666667|6|2|2|19|2|0.7478636730065338|0.5456707406365526|2.7157209549373444|-0.6031832194952351|1|0|False|1|1
71702|N-(5-chloro-2-methoxyphenyl)-2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]acetamide|COc1ccc(Cl)cc1NC(=O)Cc1ccc(S(=O)(=O)Nc2ncc(CC(C)C)cn2)cc1|33|488.9970000000002|4.319100000000003|110.28|6|2|0.2608695652173913|9|3|3|33|0|0.463803299525126|0.7535775587713202|2.279845226000127|-1.5054771704333516|1|0|False|1|1
71703|2-(4-cyclohexylphenyl)propanoic acid|CC(C(=O)O)c1ccc(C2CCCCC2)cc1|17|232.32299999999992|3.922400000000003|37.3|1|1|0.5333333333333333|3|2|1|17|2|0.8571284391269915|0.2321059750437689|2.288352345067608|0.0918901968355411|1|0|False|1|1
71707|1-(2-cyclopropylphenoxy)-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1ccccc1C1CC1|18|249.354|2.3017000000000003|41.49|3|2|0.6|7|2|1|18|2|0.778859229366611|0.388506720118923|2.4624535738343507|-0.3348666448956873|1|0|False|1|1
71708|1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propan-1-one|CC(C)NC(C)C(=O)c1ccc(O)c(O)c1|16|223.272|1.6669999999999996|69.56|4|3|0.4166666666666667|4|1|1|16|2|0.5361402919653896|0.4249582292124658|2.705287810003954|0.2189209549762688|1|0|True|1|1
71709|7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one|O=C1CCNc2ccc(Cl)cc2N1c1ccccc1|19|272.735|3.820300000000002|32.34|2|1|0.1333333333333333|1|3|2|19|0|0.8558552442805425|0.3411606335804754|2.0997753770909497|-0.9253272313170104|1|0|False|1|1
71710|4-[2-(1-ethenyl-5-nitroimidazol-2-yl)ethenyl]benzoic acid|C=Cn1c([N+](=O)[O-])cnc1C=Cc1ccc(C(=O)O)cc1|21|285.259|2.7604000000000006|98.26|5|1|0.0|5|2|2|21|0|0.6723511069891318|0.7398597015214082|2.795527970564794|-0.6045882821909999|1|0|False|1|1
71712|4-butyl-5-oxo-1,2-diphenylpyrazol-3-olate;dimethyl-(2-methyl-3,4-diphenyl-3-propanoyloxybutyl)azanium|CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)C[NH+](C)C|25|340.48700000000014|2.8584000000000005|30.74|2|1|0.4090909090909091|8|2|2|25|4|0.7492829081230544|0.438792025896303|3.7387430833709008|0.029690167354308|1|0|False|1|1
71713|2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)pentan-2-yl]phenol|CCC(c1ccc(O)c(F)c1)C(C)c1ccc(O)c(F)c1|21|292.325|4.673300000000004|40.46|2|2|0.2941176470588235|4|2|2|21|4|0.8591004885947946|0.4576309980855493|3.1281524022707305|-0.0196790500310666|1|0|False|1|1
71716|6,8-ditert-butyl-4-oxochromene-2-carboxylic acid|CC(C)(C)c1cc(C(C)(C)C)c2oc(C(=O)O)cc(=O)c2c1|22|302.37|4.086200000000003|67.50999999999999|3|1|0.4444444444444444|1|2|2|22|0|0.8613045186421538|0.5113495555507376|2.489606757996473|0.1131602022025772|1|0|False|1|1
71717|(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene|CCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OC)CCC12|24|328.49600000000004|5.346500000000006|18.46|2|0|0.7272727272727273|4|4|1|24|10|0.7418557203464154|0.231883668315422|3.595994067063023|1.3058247143209247|0|0|False|1|1
71718|2-chloro-6-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-4-nitrophenol|O=[N+]([O-])c1cc(Cl)c(O)c(Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1|23|359.1210000000001|3.8118|126.74000000000002|6|2|0.0769230769230769|4|2|2|23|0|0.6312089159814661|0.694356508819989|2.54790622946816|-0.8379515313322826|1|0|False|1|1
71719|(6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1ccco1|29|423.4030000000001|-0.0681999999999982|147.74|9|2|0.3529411764705882|7|3|1|29|4|0.266062799749095|0.3241765907133423|3.644637620363836|0.1825901688797034|0|0|False|1|1
71720|1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol;hydrochloride|CC(C)NCC(O)COc1nccs1|14|216.306|0.8807999999999996|54.38|5|2|0.6666666666666666|6|1|1|14|2|0.7409674310181796|0.4718040174745704|3.08943809448132|-0.9368204777620548|1|0|False|1|1
71721|1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol|CC(C)NCC(O)COc1nccs1|14|216.306|0.8807999999999996|54.38|5|2|0.6666666666666666|6|1|1|14|2|0.7409674310181796|0.4718040174745704|3.08943809448132|-0.9368204777620548|1|0|False|1|1
71726|spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione|O=C1NC(=O)C2(CCc3ccccc3C2)N1|16|216.24|0.7535000000000001|58.2|2|2|0.3333333333333333|0|3|1|16|2|0.6287295701223106|0.2454227330502961|3.299601105481364|-0.4965448223295625|1|0|False|1|1
71731|2-(4-butoxyphenoxy)-N-(2,5-diethoxyphenyl)-N-[2-(diethylamino)ethyl]acetamide|CCCCOc1ccc(OCC(=O)N(CCN(CC)CC)c2cc(OCC)ccc2OCC)cc1|35|486.6530000000003|5.416700000000005|60.47000000000001|6|0|0.5357142857142857|17|2|2|35|0|0.2784868039144991|0.5008897993409845|2.3928371397124035|-1.2047894964031858|0|0|False|1|1
71733|2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol|CCc1cccc2cc(C(O)CNC(C)(C)C)oc12|19|261.36499999999995|3.4167000000000014|45.4|3|2|0.5|4|2|2|19|2|0.8861280901991864|0.5570984196443443|2.9259611860415102|-0.0450660031878842|1|0|False|1|1
71736|(6R,7R)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1|33|548.4550000000002|1.84592|134.48999999999998|10|2|0.3333333333333333|7|4|2|33|4|0.3927383647237274|0.4477425110159959|3.8951732645281343|-0.9938510838602612|0|0|False|1|1
71737|1-(4-amino-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-methylpropan-1-one|Cc1[nH]c(-c2ccccc2)c(N)c1C(=O)C(C)C|18|242.32199999999995|3.411020000000001|58.88|2|2|0.2666666666666666|3|2|2|18|0|0.8101698832041991|0.4489240888833114|2.2829896803090257|-0.1056331330924055|1|0|False|1|1
71739|1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12|22|298.3860000000001|3.0588000000000006|57.28|3|3|0.3333333333333333|6|3|3|22|2|0.6553391910672782|0.6292057286541052|2.603138516018204|-0.046485968343294|1|0|False|1|1
71740|7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione|CC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccccc1|26|357.41400000000004|0.1454000000000004|94.08|8|2|0.3888888888888889|6|3|3|26|4|0.6547382951441181|0.624425577083319|3.148705072921654|-0.8601263347559615|1|0|False|1|1
71742|1-[(2-chlorophenyl)-(4-phenylphenyl)methyl]imidazole|Clc1ccccc1C(c1ccc(-c2ccccc2)cc1)n1ccnc1|25|344.845|5.841200000000005|17.82|2|0|0.0454545454545454|4|4|4|25|2|0.4543553750718893|0.3211908084179529|2.4587158455575384|-1.00774385397214|0|0|False|1|1
71744|3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one|O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1|28|381.4510000000001|3.453700000000002|58.1|4|1|0.3636363636363636|6|4|3|28|0|0.6655634984188271|0.8668169305401313|2.143858826713945|-1.5266415531119035|1|0|False|1|1
71747|1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-methylurea|CNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC|27|377.4410000000001|3.0660000000000016|85.2|6|2|0.5263157894736842|7|3|2|27|0|0.771371178192467|0.7885566813262126|2.7234915962036563|-0.3571464201785331|1|0|False|1|1
71750|8-amino-10H-isoindolo[1,2-b]quinazolin-12-one|Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2|19|249.273|2.3165000000000004|58.69|3|1|0.0666666666666666|0|4|2|19|0|0.7282603659683625|0.4477706340848884|2.4411208316364057|-0.2389326026575105|1|0|False|1|1
71751|(3,5-ditert-butyl-4-hydroxyphenyl)-thiophen-2-ylmethanone|CC(C)(C)c1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O|22|316.46600000000007|5.2797000000000045|37.3|3|1|0.4210526315789473|2|2|2|22|0|0.7653375821761826|0.4882711904904709|2.338930784242459|-0.620999796974477|0|0|False|1|1
71754|4-[(1S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol|COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC|23|317.3850000000001|2.2751|70.95|5|3|0.3333333333333333|8|2|2|23|2|0.6516444229914286|0.693654160330213|2.3536127847215944|0.0771802422128435|1|0|False|1|1
71755|5-acetylspiro[1-benzofuran-2,1'-cyclopropane]-3-one|CC(=O)c1ccc2c(c1)C(=O)C1(CC1)O2|15|202.20899999999992|1.9969|43.370000000000005|3|0|0.3333333333333333|1|3|1|15|0|0.6539576541194553|0.2446184795325692|2.845352137190442|0.7537569268725066|1|0|False|1|1
71756|2-chloro-1-(6-diethoxyphosphorylhexoxy)-4-methoxybenzene|CCOP(=O)(CCCCCCOc1ccc(OC)cc1Cl)OCC|24|378.83300000000014|5.553900000000006|53.99000000000001|5|0|0.6470588235294118|13|1|1|24|0|0.332273819263184|0.3526891591253079|2.3499820577213626|-0.5441764336779249|0|0|False|1|1
71758|3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6-fluoro-1H-benzimidazol-2-one|O=c1[nH]c2cc(F)ccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1|31|443.91000000000014|3.492300000000002|78.82|5|2|0.3636363636363636|5|5|4|31|0|0.4952637177376804|0.855682451553989|2.542709753732044|-1.702783234275355|1|0|False|1|1
71759|1-[(2-methoxy-6-methylpyridin-3-yl)methyl]aziridine-2-carbonitrile|COc1nc(C)ccc1CN1CC1C#N|15|203.245|1.1063999999999998|48.92|4|0|0.4545454545454545|3|2|1|15|4|0.6902819052286969|0.3344698284356383|3.417627383580592|-1.27633145710256|1|0|False|1|1
71763|2-methyl-5-(methylsulfonylmethyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine|Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1|29|421.5670000000003|2.2265999999999986|89.35|8|1|0.6|10|3|2|29|0|0.5884948686346676|0.4728149836864592|2.578019879815942|-1.591813734830306|1|0|False|1|1
71764|N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide;hydrochloride|COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC|28|389.4560000000002|1.3507000000000002|111.83|8|2|0.5263157894736842|8|3|2|28|2|0.6509374244824966|0.5580022409080736|2.995762416945216|-0.8028218513175036|1|0|False|1|1
71765|(2S)-1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1|28|391.48300000000006|3.201500000000001|59.95|5|2|0.4545454545454545|13|2|2|28|2|0.5137104776296526|0.6190714062087229|2.5277915771204835|-0.8061799123398276|1|0|False|1|1
71766|3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide|NC(=O)c1ncn2c(=O)n(CCCl)nnc12|16|242.626|-1.3763000000000003|108.17000000000002|7|1|0.2857142857142857|3|2|2|16|0|0.667810719903415|0.4921832369715437|2.902094978844836|-1.9355566260607129|1|0|False|1|1
71767|3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one|Cc1nc2ccccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1|35|471.5510000000001|5.421520000000005|37.61000000000001|4|0|0.2413793103448276|5|5|4|35|0|0.390055257298968|0.6018739093772243|2.5926572463384527|-1.312396800718597|0|1|False|1|1
71768|3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione|CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1|24|326.4360000000001|4.963700000000004|54.37|3|1|0.5238095238095238|2|3|1|24|0|0.7811817704281273|0.3842418148216534|2.5585775592347737|0.20461516070355|1|0|True|1|1
71770|(2S,7R)-3-ethyl-17-methyl-6-propan-2-yl-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene|CCN1CCN(C(C)C)C2CCn3c(c(C)c4ccccc43)C21|23|311.473|3.809020000000003|11.41|3|0|0.6|2|4|2|23|4|0.8353754512619148|0.3113204371282894|3.47186932092887|-0.4578902850428349|1|0|True|1|1
71771|2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid|O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl|23|354.1890000000001|3.907300000000002|75.63|4|2|0.125|6|2|2|23|0|0.7696621138235622|0.8049705273867319|2.056002994127681|-0.8188843845067476|1|0|False|1|1
71772|11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4,6,8,12,15,17,19-octaene-14,21-dione|O=C1c2ccccc2C(=O)c2c1cn1c2Cc2ccccc2C1|23|299.329|3.216000000000001|39.07|3|0|0.1|0|5|3|23|0|0.4402612995904006|0.3979473151325867|2.507309692606439|0.1245446868110434|1|0|True|1|1
71773|[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate|CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1|22|328.454|1.6692999999999998|67.78999999999999|4|2|0.5625|10|1|1|22|2|0.6412483959598752|0.4144638999676996|2.9466781305020806|-0.4164123901390347|1|0|False|1|1
71774|[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium|CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1|22|328.454|1.6692999999999998|67.78999999999999|4|2|0.5625|10|1|1|22|2|0.6412483959598752|0.4144638999676996|2.9466781305020806|-0.4164123901390347|1|0|False|1|1
71777|N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide|O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl|32|511.152|6.105500000000001|67.43|3|2|0.1764705882352941|5|2|2|32|2|0.476966189926969|0.7303907004871109|3.183713164963647|-1.625068194716938|0|0|False|1|1
71778|6-[[4-(4-chlorophenoxy)phenoxy]methyl]-1-hydroxy-4-methylpyridin-2-one|Cc1cc(COc2ccc(Oc3ccc(Cl)cc3)cc2)n(O)c(=O)c1|25|357.79300000000006|4.418720000000004|60.690000000000005|5|1|0.1052631578947368|5|3|3|25|0|0.6865685752947436|0.8825406946916731|2.1996625037822763|-0.5374282208578279|1|0|False|1|1
71781|phenyl-[1-(2-phenylethyl)piperidin-4-yl]methanol|OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1|22|295.42600000000004|3.674700000000003|23.47|2|1|0.4|5|3|2|22|2|0.9094220822115704|0.4066365035999612|2.240096013904932|-0.6242158790899773|1|0|False|1|1
71785|3,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-indole-1-carboxamide|CN1C2CCC1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2|23|313.44500000000005|3.119000000000001|35.580000000000005|2|1|0.631578947368421|1|4|1|23|4|0.8644677188347727|0.2576428905165297|3.975909401428284|-0.3288950741573391|1|0|False|1|1
71788|4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylbenzonitrile|N#Cc1ccc(SC2SCC(O)C(O)C2O)cc1|18|283.374|0.8059799999999995|84.48|6|3|0.4166666666666667|2|2|1|18|8|0.7445424793719944|0.3791498290954922|3.901672662764865|-0.4769419879587278|1|0|False|1|1
71793|1-(4-chlorophenyl)sulfonyl-3-pyrrolidin-1-ylurea|O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1|19|303.771|1.3386999999999998|78.51|4|2|0.3636363636363636|3|2|1|19|0|0.8830268496994789|0.4839150727467821|2.1451264471529647|-1.5205533784283216|1|0|False|1|1
71802|1-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one;hydrochloride|CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2|24|340.492|4.832100000000005|23.550000000000004|4|0|0.35|5|3|2|24|2|0.7273120276641493|0.509702550103734|2.873962051717644|-1.0526257720202044|1|0|False|1|1
71806|2-[5-(4-aminophenoxy)pentyl]isoindole-1,3-dione|Nc1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)cc1|24|324.38000000000005|3.1141000000000023|72.63|4|1|0.2631578947368421|7|3|2|24|0|0.4823757054383361|0.7672502215112383|1.8667110648595848|-0.7445626428512249|1|0|True|1|1
71807|(2S,5R,6R)-6-[[2-(3,4-dichlorophenyl)-2-methoxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|COC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(Cl)c(Cl)c1|27|433.3130000000001|2.312600000000001|95.94|5|2|0.4705882352941176|5|3|1|27|8|0.6924811967803256|0.6012925348665954|3.7275517370725098|0.1456391610439851|1|0|False|1|1
71811|2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-diethylethanamine;hydrochloride|CCN(CC)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1|23|331.88700000000006|4.961900000000005|12.47|2|0|0.4|8|2|2|23|2|0.6773773321033005|0.3009795157172047|2.6218362166742573|-0.9011304460886912|1|0|False|1|1
71812|2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-diethylethanamine|CCN(CC)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1|23|331.88700000000006|4.961900000000005|12.47|2|0|0.4|8|2|2|23|2|0.6773773321033005|0.3009795157172047|2.6218362166742573|-0.9011304460886912|1|0|False|1|1
71816|1-[(3,4-dichlorophenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine|CC1(C)N=C(N)N=C(N)N1OCc1ccc(Cl)c(Cl)c1|20|316.192|2.106100000000001|89.22999999999999|6|2|0.3333333333333333|3|2|1|20|0|0.893520740522827|0.4773199983624655|2.8487004107760523|-0.4432396633727801|1|0|False|1|1
71817|4-[1-[3-methyl-5-(5-oxo-2H-furan-3-yl)-1-benzofuran-2-yl]ethoxy]-4-oxobutanoic acid|Cc1c(C(C)OC(=O)CCC(=O)O)oc2ccc(C3=CC(=O)OC3)cc12|26|358.3460000000001|3.1504200000000013|103.04|6|1|0.3157894736842105|6|3|2|26|2|0.7911840544376205|0.7465182563033771|3.313178714229174|0.795152037614304|1|0|False|1|1
71818|4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid|COc1ccc(C(=O)CCC(=O)O)c2ccccc12|19|258.273|2.895900000000001|63.60000000000001|3|1|0.2|5|2|2|19|0|0.8374091744783276|0.6027683545966128|1.776528769359059|-0.0649227430423473|1|0|False|1|1
71819|2,2-dichloro-N-(2-hydroxyethyl)-N-[[4-(4-nitrophenoxy)phenyl]methyl]acetamide|O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1|26|399.2300000000001|3.511700000000002|92.91|5|1|0.2352941176470588|8|2|2|26|0|0.4166783798248357|0.811673152596148|2.24689872023289|-1.1005918163047694|1|0|False|1|1
71820|4,4-diphenylbutan-2-yl-ethyl-dimethylazanium;bromide|CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1|21|282.451|4.693400000000004|0.0|0|0|0.4|6|2|2|21|2|0.6740720532374792|0.327515197269843|2.8149581646240183|0.1639977249325524|1|0|False|1|1
71821|1-[(4-chlorophenyl)methyl]-2-methylbenzimidazole|Cc1nc2ccccc2n1Cc1ccc(Cl)cc1|18|256.73599999999993|4.046420000000003|17.82|2|0|0.1333333333333333|2|3|3|18|0|0.6764830194743253|0.2905321202229665|1.6337201597197255|-1.82087398905705|1|0|False|1|1
71822|3-(2-ethylphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride|CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2|23|326.509|5.049400000000005|6.48|3|0|0.4|5|3|2|23|2|0.7589968123519338|0.2819624573009943|2.8505022521772165|-1.094639658522974|0|0|False|1|1
71823|3-(2-ethylphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine|CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2|23|326.509|5.049400000000005|6.48|3|0|0.4|5|3|2|23|2|0.7589968123519338|0.2819624573009943|2.8505022521772165|-1.094639658522974|0|0|False|1|1
71825|3-cyclohexyl-4-hydroxynaphthalene-1,2-dione|O=C1C(=O)c2ccccc2C(O)=C1C1CCCCC1|19|256.301|3.301400000000002|54.370000000000005|3|1|0.375|1|3|1|19|0|0.7842171434422781|0.3308679324255222|2.235202789678363|0.5907875764967632|1|0|True|1|1
71826|2-[4-[(7-chloroquinolin-4-yl)amino]pentylamino]ethanol|CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12|21|307.8250000000001|3.050700000000001|57.18|4|3|0.4375|8|2|2|21|2|0.6561384344044263|0.6472201604107519|2.709542075966912|-0.632706531254762|1|0|False|1|1
71827|2-(2,3-dimethylanilino)pyridine-3-carboxylic acid|Cc1cccc(Nc2ncccc2C(=O)O)c1C|18|242.278|3.1402400000000013|62.22|3|2|0.1428571428571428|3|2|2|18|0|0.8675120680939019|0.5547130983283071|1.8605280413765293|-1.3089449981314225|1|0|False|1|1
71829|3-(2-chlorophenothiazin-10-yl)-N,N-diethylpropan-1-amine;hydrochloride|CCN(CC)CCCN1c2ccccc2Sc2ccc(Cl)cc21|23|346.9270000000001|5.674600000000005|6.48|3|0|0.3684210526315789|6|3|2|23|0|0.6644855706678738|0.2895943465355614|2.208450262484323|-1.639117387281344|0|0|False|1|1
71833|6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;hydrochloride|CN1CCc2cc3c(cc2C1O)OCO3|15|207.229|0.8941000000000001|41.93000000000001|4|1|0.4545454545454545|0|3|1|15|2|0.6858182664036843|0.3166995172553756|3.021213291691076|1.03212094882134|1|0|False|1|1
71834|2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid|NC(N)=NNCCOc1c(Cl)cccc1Cl|16|263.12800000000004|1.1502|85.66000000000001|3|3|0.2222222222222222|5|1|1|16|0|0.3217437230936052|0.3866546628338358|2.5389072166070736|-0.8584792311252877|1|0|False|1|1
71835|2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine|NC(N)=NNCCOc1c(Cl)cccc1Cl|16|263.12800000000004|1.1502|85.66000000000001|3|3|0.2222222222222222|5|1|1|16|0|0.3217437230936052|0.3866546628338358|2.5389072166070736|-0.8584792311252877|1|0|False|1|1
71836|N-[2-(diethylamino)ethyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide|C=CCOc1cc(C(F)(F)F)ccc1C(=O)NCCN(CC)CC|24|344.3770000000002|3.341800000000002|41.57|3|1|0.4705882352941176|9|1|1|24|0|0.6987778220120857|0.3678573973384343|2.287714934167534|-1.5858007119215376|1|0|False|1|1
71837|4-chloro-N-[2-(diethylamino)ethyl]-2-prop-2-enoxybenzamide|C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC|21|310.8250000000001|2.9764000000000017|41.57|3|1|0.4375|9|1|1|21|0|0.7129956807299914|0.3546364906581071|2.144966432103258|-1.6965670698093096|1|0|False|1|1
71845|(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2,5-diphenylpiperazine|CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O|23|334.39700000000005|0.8607999999999998|86.71000000000001|4|2|0.4375|4|3|1|23|6|0.7977632704521287|0.5183390095399674|3.200273387340024|0.3406927916463306|1|0|False|1|1
71846|2,5-diphenylpiperazine|c1ccc(C2CNC(c3ccccc3)CN2)cc1|18|238.33400000000003|2.6618000000000004|24.06|2|2|0.25|2|3|2|18|4|0.8402270280122952|0.3315172685740656|2.900362804321704|0.2515300640828833|1|0|False|1|1
71847|5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonate;(2,4-dichlorophenoxy)methyl-dimethyl-octylazanium|Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1|24|369.4000000000001|1.1722000000000006|163.61|7|3|0.0|4|2|2|24|0|0.4104280986943291|0.4919498414049141|2.912879198220788|-0.1204019430839458|1|0|False|1|1
71848|(2,4-dichlorophenoxy)methyl-dimethyl-octylazanium|CCCCCCCC[N+](C)(C)COc1ccc(Cl)cc1Cl|21|333.3230000000001|5.766600000000007|9.23|1|0|0.6470588235294118|10|1|1|21|0|0.3001133408231717|0.130421597466197|2.4516253180449006|-0.3719888440168857|0|0|False|1|1
71852|6-(furan-2-yl)pteridine-2,4,7-triamine|Nc1nc(N)c2nc(-c3ccco3)c(N)nc2n1|18|243.23|0.4264|142.76|8|3|0.0|1|3|3|18|0|0.5576785453320625|0.3565000786336765|2.7199086386615985|-0.7720965747751223|0|0|False|1|1
71855|copper;5,7-disulfoquinolin-8-olate;N-ethylethanamine|O=S(=O)(O)c1cc(S(=O)(=O)O)c2cccnc2c1[O-]|19|304.28100000000006|-0.1981999999999997|144.69|6|2|0.0|2|2|2|19|0|0.7254774141092886|0.5172114440295585|2.948609558909133|-0.6127575852654632|1|0|False|1|1
71856|8-hydroxyquinoline-5,7-disulfonic acid|O=S(=O)(O)c1cc(S(=O)(=O)O)c2cccnc2c1O|19|305.28900000000004|0.4338000000000002|141.86|6|3|0.0|2|2|2|19|0|0.678031505843791|0.4795568917646772|2.466206789678364|-0.4336021869096421|1|0|False|1|1
71857|7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CCNCC(O)c2ccc(O)c(O)c2)n(C)c1=O|27|375.3850000000001|-0.8319000000000003|134.54|10|4|0.3529411764705882|6|3|3|27|2|0.326168114460628|0.3151787674310724|3.049748367476715|-0.6226382953373369|1|0|True|1|1
71858|5-[[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine;chloride|Cc1ncc(C[n+]2csc(CCCl)c2C)c(N)n1|18|283.808|1.85424|55.68|4|1|0.4166666666666667|4|2|2|18|0|0.688211824163709|0.6760219291190547|3.291821579838068|-0.3099505689806221|1|0|False|1|1
71859|5-[[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine|Cc1ncc(C[n+]2csc(CCCl)c2C)c(N)n1|18|283.808|1.85424|55.68|4|1|0.4166666666666667|4|2|2|18|0|0.688211824163709|0.6760219291190547|3.291821579838068|-0.3099505689806221|1|0|False|1|1
71862|2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid|COc1ccc2c(c1)Sc1ccc(C(C)C(=O)O)cc1N2C|22|315.394|4.115800000000003|49.77|4|1|0.2352941176470588|3|3|2|22|2|0.9232087664949196|0.6586525594730913|2.7953328593797604|-0.6049528149694227|1|0|False|1|1
71865|8-N-(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3,8-diamine;dibromide|Cc1cc(Nc2ccc3c(c2)c(-c2ccc(N)cc2)[n+](C)c2cc(N)ccc32)nc(N)[n+]1C|33|437.5510000000002|3.5026200000000003|110.74|5|4|0.1153846153846153|3|5|5|33|0|0.1961310771943852|0.4356877257742275|3.1718916657455143|-0.242183690869709|0|0|True|1|1
71866|8-N-(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3,8-diamine|Cc1cc(Nc2ccc3c(c2)c(-c2ccc(N)cc2)[n+](C)c2cc(N)ccc32)nc(N)[n+]1C|33|437.5510000000002|3.5026200000000003|110.74|5|4|0.1153846153846153|3|5|5|33|0|0.1961310771943852|0.4356877257742275|3.1718916657455143|-0.242183690869709|0|0|True|1|1
71867|phenylmercury;3-[(3-sulfonaphthalen-2-yl)methyl]naphthalene-2-sulfonic acid|O=S(=O)(O)c1cc2ccccc2cc1Cc1cc2ccccc2cc1S(=O)(=O)O|29|428.48700000000014|4.077200000000003|108.74|4|2|0.0476190476190476|4|4|4|29|0|0.4742970435107452|0.7669208875097122|2.2950630376359253|-0.0989307842060655|1|1|False|1|1
71877|N-methyl-1-(4-pentylphenyl)propan-2-amine|CCCCCc1ccc(CC(C)NC)cc1|16|219.372|3.569700000000002|12.03|1|1|0.6|7|1|1|16|2|0.6913000304922008|0.1926607953236478|2.168734623190767|0.1119893976985374|1|0|False|1|1
71878|4-chloro-2-[(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)methyl]-3-methyl-6-propan-2-ylphenol|Cc1c(Cl)cc(C(C)C)c(O)c1Cc1c(C)c(Cl)cc(C(C)C)c1O|25|381.3430000000001|6.859040000000007|40.46|2|2|0.4285714285714285|4|2|2|25|0|0.6073719206084021|0.4931458077537668|2.9160244906145127|0.0762836827973599|0|0|False|1|1
71879|N-(1-phenoxypropan-2-yl)-1-phenylpropan-2-amine|CC(COc1ccccc1)NC(C)Cc1ccccc1|20|269.388|3.6747000000000014|21.26|2|1|0.3333333333333333|7|2|2|20|4|0.827704803159146|0.3893589835464119|2.448423474340148|-0.6022251798093985|1|0|False|1|1
71885|2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-ol|CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C=C2c1ccncc1|28|379.5440000000001|6.709800000000008|42.35|3|1|0.48|7|3|2|28|4|0.5436097913601484|0.6233315635638929|3.5952269151029075|1.001497919915486|0|0|False|1|1
71886|6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid|CC1(C)SC2C(NC(=O)C(N=[N+]=[N-])c3ccccc3)C(=O)N2C1C(=O)O|26|375.41000000000014|1.6697|135.47|5|2|0.4375|5|3|1|26|8|0.3491259846371902|0.5230846155615178|3.962106916919167|0.6522014237214464|1|0|True|1|1
71887|N-[4-[2-(dimethylamino)ethoxy]phthalazin-1-yl]hydroxylamine|CN(C)CCOc1nnc(NO)c2ccccc12|18|248.28600000000003|1.3712999999999993|70.51|6|2|0.3333333333333333|5|2|2|18|0|0.7787506012927458|0.6728736979592982|2.4960516250869365|-1.0235976962057054|1|0|False|1|1
71890|[4-(pyridin-4-ylmethyl)phthalazin-1-yl]hydrazine|NNc1nnc(Cc2ccncc2)c2ccccc12|19|251.29300000000003|1.9012|76.72|5|2|0.0714285714285714|3|3|3|19|0|0.5489171984545084|0.7441163787554674|2.2806143281399027|-0.974914108470221|1|0|False|1|1
71891|diethyl-[2-(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)oxyethyl]-methylazanium;bromide|CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1cccs1|24|348.48800000000006|3.013600000000001|46.53|4|1|0.4210526315789473|8|2|2|24|2|0.5891623662566299|0.6999681834885555|3.227394428296288|-0.4295422851520417|1|0|False|1|1
71892|diethyl-[2-(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)oxyethyl]-methylazanium|CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1cccs1|24|348.48800000000006|3.013600000000001|46.53|4|1|0.4210526315789473|8|2|2|24|2|0.5891623662566299|0.6999681834885555|3.227394428296288|-0.4295422851520417|1|0|False|1|1
71894|1-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one|COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1|22|298.338|3.608500000000002|44.760000000000005|4|0|0.1666666666666666|6|2|2|22|0|0.6034646212378417|0.5744799608314108|1.7947722405614464|0.0295726883722954|1|0|False|1|1
71895|2-[(2,6-dimethylphenyl)carbamoyl]benzoic acid|Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O|20|269.3|3.253940000000001|66.4|2|2|0.125|3|2|2|20|0|0.8983802090329946|0.4705908522043767|1.6230861450417855|-0.9399291481240798|1|0|False|1|1
71897|1-(3-chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperazine|Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1|21|304.8250000000001|2.7362200000000003|35.16|3|1|0.4375|4|3|2|21|0|0.9431320336745312|0.5367643982196646|2.196884225728512|-2.181150321154852|1|0|False|1|1
71898|2-[(2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1H-imidazole;hydrochloride|CC(C)c1ccccc1OCC1=NCCN1|16|218.29999999999995|2.1905|33.62|3|1|0.4615384615384615|4|2|1|16|0|0.8401149497648563|0.3405749593207709|2.3788120204988346|-0.4671812416202312|1|0|False|1|1
71899|2-[(2-propan-2-ylphenoxy)methyl]-4,5-dihydro-1H-imidazole|CC(C)c1ccccc1OCC1=NCCN1|16|218.29999999999995|2.1905|33.62|3|1|0.4615384615384615|4|2|1|16|0|0.8401149497648563|0.3405749593207709|2.3788120204988346|-0.4671812416202312|1|0|False|1|1
71900|2-methyl-4-nitro-1-(4-nitrophenyl)imidazole|Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1|18|248.198|1.99712|104.1|6|0|0.1|3|2|2|18|0|0.6097401377249373|0.5051623904469931|2.4409771214393245|-1.6015925743365445|1|0|False|1|1
71901|N-[(2S)-1-phenoxypropan-2-yl]-1-phenylpropan-2-amine|CC(COc1ccccc1)NC(C)Cc1ccccc1|20|269.388|3.6747000000000014|21.26|2|1|0.3333333333333333|7|2|2|20|4|0.827704803159146|0.3893589835464119|2.448423474340148|-0.6022251798093985|1|0|False|1|1
71905|N-(2-hydroxyethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide|Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]|19|263.253|-0.0677800000000001|100.29000000000002|5|2|0.25|3|2|2|19|0|0.7569465557921502|0.6398937534500883|3.1658708370156416|-0.6415575436021999|1|0|False|1|1
71908|2-hydroxy-2-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy]acetic acid|Cc1ncc(COC(O)C(=O)O)c(CO)c1O|17|243.215|-0.4924800000000002|120.11|6|4|0.4|5|1|1|17|2|0.5146799449634293|0.29884548001821|3.3610465758368377|0.7075750433210474|1|0|False|1|1
71909|2-[4,5-bis(hydroxymethyl)-2-methylpyridin-3-yl]oxy-2-hydroxyacetic acid|Cc1ncc(CO)c(CO)c1OC(O)C(=O)O|17|243.215|-0.8435800000000004|120.11000000000004|6|4|0.4|5|1|1|17|2|0.4972778306974249|0.2967524565372471|3.473086575836838|0.5735895817568708|1|0|False|1|1
71910|3,3-diphenyl-N,N-di(propan-2-yl)propan-1-amine;hydrochloride|CC(C)N(CCC(c1ccccc1)c1ccccc1)C(C)C|22|295.4700000000001|5.327400000000005|3.24|1|0|0.4285714285714285|7|2|2|22|0|0.667271565605999|0.3679512311547602|1.949561074308345|-0.5507021061181544|0|0|False|1|1
71911|1-[2-(3-methylbutoxy)-2-phenylethyl]pyrrolidine|CC(C)CCOC(CN1CCCC1)c1ccccc1|19|261.40899999999993|3.886200000000003|12.47|2|0|0.6470588235294118|7|2|1|19|2|0.7381503110372258|0.204412454411972|2.468562643814506|-0.4701166733850842|1|0|False|1|1
71912|2-[6-methoxy-3-(4-methoxybenzoyl)-2-methylindol-1-yl]acetic acid|COc1ccc(C(=O)c2c(C)n(CC(=O)O)c3cc(OC)ccc23)cc1|26|353.3740000000001|3.2825200000000017|77.76|5|1|0.2|6|3|3|26|0|0.688247206771498|0.9032499198063022|2.0689429510021213|-0.4599952801666115|1|0|False|1|1
71913|2-hydroxy-N-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-phenyl-2-thiophen-2-ylacetamide;bromide|CN(CC[N+]1(C)CCCC1)C(=O)C(O)(c1ccccc1)c1cccs1|25|359.51500000000004|2.682800000000001|40.540000000000006|3|1|0.45|6|3|2|25|2|0.8058418768234897|0.607145385429475|3.440617795720053|-0.6502020236583438|1|0|False|1|1
71914|2-hydroxy-N-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-phenyl-2-thiophen-2-ylacetamide|CN(CC[N+]1(C)CCCC1)C(=O)C(O)(c1ccccc1)c1cccs1|25|359.51500000000004|2.682800000000001|40.540000000000006|3|1|0.45|6|3|2|25|2|0.8058418768234897|0.607145385429475|3.440617795720053|-0.6502020236583438|1|0|False|1|1
71915|4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]morpholine|CC(C)N1CCOC(c2ccc(C(F)(F)F)cc2)C1|19|273.298|3.4871000000000025|12.47|2|0|0.5714285714285714|2|2|1|19|2|0.8175658083748502|0.1760832786210272|2.629200831011924|-1.3988848029476004|1|0|False|1|1
71916|2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide|C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1|18|251.28199999999995|0.8514000000000002|78.79|4|3|0.3076923076923077|6|1|1|18|0|0.6549125288003494|0.4465880495638603|2.2931171528364995|0.1682563596383055|1|0|False|1|1
71917|4-butyl-4-[(4-methylpiperazin-1-yl)methyl]-1,2-diphenylpyrazolidine-3,5-dione|CCCCC1(CN2CCN(C)CC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O|31|420.5570000000001|3.405400000000002|47.1|4|0|0.44|7|4|2|31|0|0.644373878791122|0.6449509516366094|2.722247696687964|-0.2662217024318|1|0|True|1|1
71919|N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]pyridine-3-carboxamide|CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1|26|356.4450000000001|2.5513000000000003|48.47|4|1|0.4|6|3|2|26|2|0.8641997232146928|0.7353488159972615|2.43790856038302|-1.907827938292742|1|0|False|1|1
71927|6-methoxy-1-phenylpyridazin-1-ium-4-amine|COc1cc(N)cn[n+]1-c1ccccc1|15|202.23700000000005|0.9490999999999996|52.02|3|1|0.0909090909090909|2|2|2|15|0|0.7375164379259364|0.4538392103103637|3.0063112941169763|-0.3826813298389067|1|0|False|1|1
71929|1-[3-(cyclohexen-1-yl)-3-phenylpropyl]-1-methylpiperidin-1-ium|C[N+]1(CCC(C2=CCCCC2)c2ccccc2)CCCCC1|22|298.4940000000001|5.291200000000005|0.0|0|0|0.6190476190476191|5|3|1|22|2|0.5115214469393982|0.2338733516100715|3.323983587869428|0.2015688151514636|0|0|False|1|1
71932|N-phenyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate|CC(Cc1ccccc1)[n+]1cc(N=C([O-])Nc2ccccc2)on1|24|322.368|2.2257|77.36|4|1|0.1666666666666666|5|3|3|24|2|0.4437836569998525|0.8300430104719924|3.452647083700585|-0.4232025241909582|1|0|False|1|1
71933|1-phenyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea|CC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2ccccc2)on1|24|323.37600000000003|3.409800000000001|71.04|3|2|0.1666666666666666|5|3|3|24|2|0.7068896421662378|0.7307326587704099|2.866491918865421|-0.6624700455435376|1|0|False|1|1
71934|1-[4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]propan-1-ol|CCC(O)c1ccc(OCCNC(C)Cc2ccccc2)cc1|23|313.441|3.729600000000003|41.49|3|2|0.4|9|2|2|23|4|0.6931745384230102|0.5108690926894262|2.6062209508374217|-0.3642447362714826|1|0|False|1|1
71935|1-(dimethylamino)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-2-one|CN(C)CC(=O)C=C1c2ccccc2CCc2ccccc21|22|291.394|3.3476000000000026|20.31|2|0|0.25|3|3|2|22|0|0.8083663125333937|0.3040868825124365|2.373343137406538|-0.1936706186143772|1|0|True|1|1
71941|3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid|CCCCOc1ccc(C=CC(=O)O)cc1OC|18|250.294|2.9719000000000007|55.760000000000005|3|1|0.3571428571428571|7|1|1|18|0|0.5967636465425236|0.4158800792441566|1.8127505029149928|0.1808191078443055|1|0|False|1|1
71943|4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoic acid|O=C(O)c1ccc(C(=O)OCCCCOC(=O)c2ccc(C(=O)OCCCCO)cc2)cc1|33|458.4630000000002|3.108100000000002|136.43|8|2|0.3333333333333333|13|2|2|33|0|0.2634494770880679|0.4262015637034541|1.9861697021964664|0.0877326041235757|1|0|False|1|1
71944|2-[5-(carboxymethoxy)-4-oxo-2-phenylchromen-7-yl]oxyacetic acid|O=C(O)COc1cc(OCC(=O)O)c2c(=O)cc(-c3ccccc3)oc2c1|27|370.3130000000001|2.386800000000001|123.27000000000002|6|2|0.1052631578947368|7|3|3|27|0|0.6497112541071478|0.7944555615221157|2.24909681204045|0.2342214436593704|1|0|False|1|1
71946|4-(5-nitrofuran-2-yl)-1-oxidoquinolin-1-ium-2-carboxylic acid|O=C(O)c1cc(-c2ccc([N+](=O)[O-])o2)c2ccccc2[n+]1[O-]|22|300.226|2.3396|120.52|5|1|0.0|3|3|3|22|0|0.3427716362582456|0.7251095932690795|2.978180860339343|-0.5956992142915954|1|0|True|1|1
71949|4-bromo-7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene|Clc1ccccc1C1=NCc2nnc(C3CCCCC3)n2-c2sc(Br)cc21|27|461.81600000000014|6.143400000000003|43.07|5|0|0.35|2|5|3|27|0|0.459603413187258|0.6214586424817627|2.87401515365886|-0.9185664942972814|0|1|False|1|1
71950|4,6-dioxo-10-propylpyrano[3,2-g]chromene-2,8-dicarboxylic acid|CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)oc12|25|344.2750000000001|2.2483|135.01999999999998|6|2|0.1764705882352941|4|3|3|25|0|0.687941087568087|0.7283455492505717|2.717574991832752|0.294563894230776|1|0|False|1|1
71951|1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol;dihydrochloride|CC(C)(C)NCC(O)COc1ccccc1-c1ccc(NN)nn1|24|331.42|1.557|105.32|7|4|0.4117647058823529|7|2|2|24|2|0.4505286746976553|0.4489084264689806|2.857921179157368|-1.1418142777661695|1|0|False|1|1
71952|1-(tert-butylamino)-3-[2-(6-hydrazinylpyridazin-3-yl)phenoxy]propan-2-ol|CC(C)(C)NCC(O)COc1ccccc1-c1ccc(NN)nn1|24|331.42|1.557|105.32|7|4|0.4117647058823529|7|2|2|24|2|0.4505286746976553|0.4489084264689806|2.857921179157368|-1.1418142777661695|1|0|False|1|1
71953|1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]urea|CCCCNC(=O)NC1CCN(c2ncnc3cc(OC)c(OC)cc23)CC1|28|387.4840000000002|2.7151000000000005|88.61000000000001|6|2|0.55|7|3|2|28|0|0.7104056949585367|0.7894250381975659|2.2754073523549714|-1.3214127896553325|1|0|False|1|1
71954|2-(1,2-diphenylethoxy)ethyl-trimethylazanium|C[N+](C)(C)CCOC(Cc1ccccc1)c1ccccc1|21|284.423|3.693200000000002|9.23|1|0|0.3684210526315789|7|2|2|21|2|0.7045819036410659|0.2281948047303737|2.58920515288999|0.3031688429305905|1|0|False|1|1
71955|1-(1H-inden-4-yloxy)-3-(propan-2-ylamino)propan-2-ol|CC(C)NCC(O)COc1cccc2c1C=CC2|18|247.338|1.9936|41.49|3|2|0.4666666666666667|6|2|1|18|2|0.8075449057794267|0.386758629699278|3.024940216368288|0.3301533449573629|1|0|False|1|1
71956|2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide|CC(C)NC(=O)CN1CCN(Cc2nc3ccccc3n2CCC(=O)c2ccccc2)CC1|33|447.58300000000025|2.951500000000001|70.47|6|1|0.4230769230769231|9|4|3|33|0|0.5109439369500719|0.7671540373080435|2.2118687377058137|-1.7748325325141303|1|0|False|1|1
71958|[4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone;hydrochloride|CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(CC)cc3ccccn23)cc1|32|434.62400000000014|6.403800000000008|33.95|4|0|0.4642857142857143|14|3|3|32|0|0.2172879572960302|0.4848092119215997|2.5360961905564725|-1.0817438143016938|0|0|False|1|1
71959|[4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone|CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(CC)cc3ccccn23)cc1|32|434.62400000000014|6.403800000000008|33.95|4|0|0.4642857142857143|14|3|3|32|0|0.2172879572960302|0.4848092119215997|2.5360961905564725|-1.0817438143016938|0|0|False|1|1
71968|(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)-2-oxoethyl]hexanamide|CN(C(=O)CNC(=O)C(N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1|30|430.9360000000001|2.1063|118.52|5|3|0.3181818181818182|10|2|2|30|2|0.3937132986314045|0.5638518303571798|2.7675824790050925|-0.7366090050963429|1|0|False|1|1
71969|N-(2-bromo-6-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine|Fc1cccc(Br)c1NC1=NCCN1|14|258.09399999999994|1.9593|36.42|3|2|0.2222222222222222|1|2|1|14|0|0.8073771743981656|0.2990110191277366|2.651223662615214|-1.1307975184960788|1|0|False|1|1
71970|1-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-5-yl]-3-methylurea|CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC|26|363.414|2.6759000000000013|85.2|6|2|0.5|7|3|2|26|0|0.7866905113320269|0.7767160824406794|2.729985622519793|-0.3575009178392845|1|0|False|1|1
71971|(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol|Cc1cccc(OC2CCNCC2O)c1C|16|221.3|1.4050399999999998|41.49|3|2|0.5384615384615384|2|2|1|16|4|0.793011798212752|0.3164174011673224|3.039516366498633|0.5473967702227751|1|0|False|1|1
71972|N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)cyclohexanecarboximidate|[O-]C(=Nc1c[n+](N2CCOCC2)no1)C1CCCCC1|20|280.32800000000003|-0.0990999999999999|77.80000000000001|6|0|0.7692307692307693|3|3|1|20|0|0.4388153219940638|0.3667435644841754|3.607908233461842|-0.61797072454513|1|0|False|1|1
71973|N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)cyclohexanecarboxamide|O=C(Nc1c[n+](N2CCOCC2)no1)C1CCCCC1|20|281.336|0.4490999999999996|71.48|5|1|0.7692307692307693|3|3|1|20|0|0.8144936595101048|0.4732198636029339|2.904295977920773|-1.090903401203275|1|0|False|1|1
71979|1-(1,3-dioxan-5-yl)-N,N-dimethyl-1-pyridin-3-ylmethanamine;hydrochloride|CN(C)C(c1cccnc1)C1COCOC1|16|222.28799999999995|1.3047999999999995|34.59|4|0|0.5833333333333334|3|2|1|16|2|0.7719141174967797|0.3132934692493912|3.2408007101472887|-0.5121597809971126|1|0|False|1|1
71980|1-(1,3-dioxan-5-yl)-N,N-dimethyl-1-pyridin-3-ylmethanamine|CN(C)C(c1cccnc1)C1COCOC1|16|222.28799999999995|1.3047999999999995|34.59|4|0|0.5833333333333334|3|2|1|16|2|0.7719141174967797|0.3132934692493912|3.2408007101472887|-0.5121597809971126|1|0|False|1|1
71981|(2R,3R)-2-(7-hydroxyheptyl)-3-(3-oxo-4-phenoxybutyl)cyclopentan-1-one|O=C(CCC1CCC(=O)C1CCCCCCCO)COc1ccccc1|26|360.494|4.342900000000004|63.60000000000001|4|1|0.6363636363636364|13|2|1|26|4|0.5314713732907987|0.4126799684162654|3.1208109190755007|0.7779560896611921|1|0|False|1|1
71985|1-(4-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol|CN(C)CC(O)C(c1ccccc1)c1ccc(Cl)cc1|20|289.80600000000004|3.394400000000002|23.47|2|1|0.2941176470588235|5|2|2|20|4|0.9118828878163242|0.4034847660959975|2.7568669282999814|-0.525872733623595|1|0|False|1|1
71988|1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine|Cn1nc(N)nc1NCCCOc1cccc(CN2CCCCC2)c1|25|344.4630000000002|2.264199999999999|81.23|7|2|0.5555555555555556|8|3|2|25|0|0.7151019660820963|0.6547995114149366|2.357516778853144|-1.5881813126901876|1|0|False|1|1
71991|2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)-4-[(7-chloroquinolin-4-yl)amino]phenol|CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O|32|466.41200000000015|7.545900000000006|57.18000000000001|4|3|0.1923076923076923|5|4|4|32|0|0.2659911755008863|0.7144820291322757|2.4592986654728595|-0.7407680110581905|0|1|True|1|1
71992|(2S)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid|CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O|28|406.5040000000001|1.7052999999999994|103.78000000000002|5|2|0.5|8|2|1|28|6|0.6811097401076324|0.562828631884666|3.1696924077801025|-0.2929706237467964|1|0|False|1|1
72001|1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dichloroanilino)-2-oxoethyl]piperazine-2-carboxamide|NC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1|39|575.4870000000004|5.293900000000004|78.67|4|2|0.3103448275862069|10|4|3|39|2|0.3444614065890783|0.7077411153835211|3.020823420351295|-1.2872949988657056|0|1|False|1|1
72002|N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide|O=C(NC(=O)c1ccccc1)NC1CCN(Cc2ccc3ccccc3c2)CC1|29|387.4830000000001|3.943800000000003|61.440000000000005|3|2|0.25|4|4|3|29|0|0.7127291368404797|0.7439556000612433|1.9253898083990533|-1.369576965874293|1|0|False|1|1
72003|5-[[4-(carboxymethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid|O=C(O)CNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1|25|343.2950000000001|2.3202|148.65|6|4|0.0625|6|2|2|25|0|0.5913544221391572|0.4638326060854627|2.301760266276977|-0.4664493414352721|1|0|True|1|1
72005|3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,7-dimethylpyrido[1,2-a]pyrimidin-4-one|Cc1ccc2nc(C)c(CCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)n2c1|30|407.48900000000015|3.5878400000000026|54.68000000000001|5|0|0.375|5|4|3|30|0|0.6068385148466161|0.7519282688093782|2.3686579241409067|-1.790044958841563|1|0|False|1|1
72009|2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol|Oc1c(Br)cc(Br)cc1CNC1CCC(O)CC1|18|379.0920000000002|3.3103000000000016|52.49|3|3|0.5384615384615384|3|2|1|18|0|0.755734120029962|0.3942639894741981|2.421056349068838|-0.0040601464902499|1|0|True|1|1
72014|N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-2-(4-hydroxyphenyl)acetamide|N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1|27|369.4210000000001|0.95208|114.61|6|4|0.3|10|2|2|27|2|0.4637822856229702|0.3883779732894253|2.6520096521379983|-0.9239669841484768|1|0|False|1|1
72016|2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole|CCC1(C2=NCCN2)Cc2ccccc2O1|16|216.284|1.772|33.620000000000005|3|1|0.4615384615384615|2|3|1|16|2|0.8170980841823416|0.2965472327478138|3.494354655923992|0.3928038833278812|1|0|False|1|1
72017|(4S)-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid|CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O|29|405.45100000000025|0.8762000000000008|116.25|6|2|0.5|9|2|1|29|6|0.5858608536730584|0.44701442755545|3.4428543155507905|-0.1074924473269724|1|0|False|1|1
72018|(4S)-3-[(2R)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid|CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O|27|377.39700000000016|0.3977000000000005|127.25|5|3|0.4444444444444444|8|2|1|27|6|0.5981709926130127|0.459103441410311|3.402768141611407|0.0447630039634296|1|0|False|1|1
72024|1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one|O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(c2ncccn2)CC1|27|387.4650000000001|0.8333999999999997|86.71000000000001|7|0|0.3888888888888889|5|4|2|27|0|0.7510712988506418|0.5601753189935655|2.428517086098376|-1.879438041038925|1|0|False|1|1
72026|2-(cyclohexanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one|O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1|24|326.44000000000005|2.9250000000000016|40.620000000000005|2|0|0.6|1|4|1|24|2|0.7960047004235098|0.226177343763905|2.7156459847994867|-0.8719348273201457|1|0|False|1|1
72027|(2S)-5-[methyl(2-phenylethyl)amino]-2-phenyl-2-propan-2-ylpentanenitrile|CC(C)C(C#N)(CCCN(C)CCc1ccccc1)c1ccccc1|25|334.507|5.058680000000005|27.03|2|0|0.4347826086956521|9|2|2|25|2|0.6407804245763667|0.317614306839188|2.689224079577041|-0.2602637748895119|0|0|False|1|1
72034|2-[2-(diethylamino)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol;chloride|CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1|27|362.4970000000002|4.426040000000004|43.14|2|2|0.3478260869565217|5|4|4|27|0|0.5160187103722181|0.4981812463939556|2.971875152121424|0.4487410540558631|1|0|False|1|1
72035|2-[2-(diethylamino)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol|CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1|27|362.4970000000002|4.426040000000004|43.14|2|2|0.3478260869565217|5|4|4|27|0|0.5160187103722181|0.4981812463939556|2.971875152121424|0.4487410540558631|1|0|False|1|1
72037|8-fluoro-2-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride|Fc1ccc2[nH]c3c(c2c1)CN(CCc1ccncc1)CC3|22|295.36100000000005|3.3028000000000013|31.92|2|1|0.2777777777777778|3|4|3|22|0|0.8037238211544504|0.4435342780120991|2.266411167837644|-1.3966373618312775|1|0|True|1|1
72038|8-fluoro-2-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole|Fc1ccc2[nH]c3c(c2c1)CN(CCc1ccncc1)CC3|22|295.36100000000005|3.3028000000000013|31.92|2|1|0.2777777777777778|3|4|3|22|0|0.8037238211544504|0.4435342780120991|2.266411167837644|-1.3966373618312775|1|0|True|1|1
72049|(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol|OC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1|35|496.58700000000016|3.4913000000000025|81.16999999999999|7|2|0.32|8|5|4|35|2|0.2855304569303186|0.6980593101077591|3.155511251355745|-1.3067824313222742|1|0|False|1|1
72051|1-(4,6-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)imidazole|Clc1cc(Cl)c2c(c1)CCc1ccccc1C2n1ccnc1|22|329.23|4.926200000000004|17.82|2|0|0.1666666666666666|1|4|3|22|2|0.6191172864995851|0.2923702298190333|3.0050920531061163|-0.8851254990090958|1|0|False|1|1
72054|2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide|NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1|32|426.5600000000003|3.957500000000003|55.56|3|1|0.3214285714285714|7|5|3|32|2|0.6222713272119355|0.761432081204688|2.8884345350828884|-0.5598673866060779|1|0|False|1|1
72059|1-[4-[3-(4-fluorophenoxy)phenyl]but-3-yn-2-yl]-1-hydroxyurea|CC(C#Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O|23|314.31600000000003|3.127900000000001|75.78999999999999|3|2|0.1176470588235294|3|2|2|23|2|0.5190151387121885|0.6100696891388679|2.922288036200884|-0.6428435697469912|1|0|False|1|1
72060|N-carbamoyl-2-phenylbutanamide|CCC(C(=O)NC(N)=O)c1ccccc1|15|206.24500000000003|1.3751000000000002|72.19|2|2|0.2727272727272727|3|1|1|15|2|0.7836281163046619|0.3064265833816462|2.3063247450703663|-0.9917821714145264|1|0|False|1|1
72068|2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one|O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1|19|286.42099999999994|5.029600000000003|17.07|3|0|0.1875|2|3|2|19|0|0.7076269959889581|0.3318325895768588|2.6433860314366058|-1.1407156132783214|0|0|True|1|1
72074|1,3-bis(3-carbamimidoylphenyl)urea|N=C(N)c1cccc(NC(=O)Nc2cccc(C(=N)N)c2)c1|22|296.334|1.89874|140.87|3|6|0.0|4|2|2|22|0|0.3787993700861365|0.249097734411315|1.994813395017779|-0.8611173103310229|0|0|False|1|1
72075|N-benzyl-1-methyl-N-phenylpiperidin-4-amine|CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1|21|280.41500000000013|3.787400000000003|6.48|2|0|0.3684210526315789|4|3|2|21|0|0.8405374971837536|0.2135309417748406|1.869898955419762|-1.005807187061233|1|0|False|1|1
72080|4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridine|Cc1ncc([N+](=O)[O-])n1CCc1ccncc1|17|232.243|1.73742|73.85|5|0|0.2727272727272727|4|2|2|17|0|0.5940451936945369|0.5767619455526686|2.389116581840556|-1.648898204907353|1|0|False|1|1
72086|3-(hydroxymethyl)-1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylideneamino]imidazolidine-2,4-dione|O=C1CN(N=CC=Cc2ccc([N+](=O)[O-])o2)C(=O)N1CO|21|294.223|0.4008|129.49|7|1|0.1818181818181818|5|2|1|21|0|0.3618831949042197|0.3921264888302684|3.3119966708300472|-0.9988730420038668|1|0|False|1|1
72087|4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]-2,6-diiodophenol|CC(CCc1ccccc1)NC(C)C(O)c1cc(I)c(O)c(I)c1|24|551.2060000000001|4.634200000000005|52.49|3|3|0.3684210526315789|7|2|2|24|6|0.4404579387130523|0.6297242646073689|3.4950990856888744|0.0822010503046333|0|0|False|1|1
72089|3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine|CC(Cc1ccccc1)[n+]1cc(N)on1|15|204.253|1.348|55.93|3|1|0.2727272727272727|3|2|2|15|2|0.7676295828423161|0.5035702328937502|3.268402558238481|0.1557697070065532|1|0|False|1|1
72091|4-[4-[6-[(6-methoxyquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-2-ol|COc1cc(NCCCCCCN2CCN(CCC(C)O)CC2)c2ncccc2c1|30|414.5940000000001|3.6042000000000014|60.86|6|2|0.625|12|3|2|30|2|0.5176333293172313|0.5909146669910366|2.80813307182731|-0.7758362814630967|1|0|False|1|1
72092|diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;bromide|CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1|35|483.6730000000004|6.321400000000007|64.63|4|1|0.5172413793103449|16|2|2|35|0|0.1723215809225798|0.6200964007977082|2.4092175592928253|-0.6161120427497399|0|0|False|1|1
72093|diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium|CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1|35|483.6730000000004|6.321400000000007|64.63|4|1|0.5172413793103449|16|2|2|35|0|0.1723215809225798|0.6200964007977082|2.4092175592928253|-0.6161120427497399|0|0|False|1|1
72094|3-chloro-4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)benzenesulfonamide|NS(=O)(=O)c1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1|24|364.81000000000006|2.0345000000000004|97.54|4|1|0.125|3|3|2|24|2|0.8423733361793316|0.7096358908665861|2.624224686098188|-1.2437030763666297|1|0|False|1|1
72095|5-amino-N-butyl-2-prop-2-ynoxybenzamide|C#CCOc1ccc(N)cc1C(=O)NCCCC|18|246.31|1.8107|64.35|3|2|0.3571428571428571|6|1|1|18|0|0.4568798968928702|0.42528720882693|2.148996041376529|-1.3906450753877722|1|0|False|1|1
72098|2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenothiazin-10-ylethanone|O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21|33|459.57100000000014|4.362400000000004|45.25000000000001|6|0|0.2692307692307692|4|6|3|33|0|0.5777263893773588|0.6721774212960758|2.385512787941291|-1.114527036859679|1|1|False|1|1
72099|(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid|CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1|18|244.265|3.6808000000000014|37.3|1|1|0.1333333333333333|3|2|2|18|2|0.8937504426107861|0.3317301644473949|2.158984650757427|-0.4261728452124054|1|0|False|1|1
72101|(2-anilino-2-oxoethyl)-[2-[dodecanoyl(methyl)amino]ethyl]-dimethylazanium;chloride|CCCCCCCCCCCC(=O)N(C)CC[N+](C)(C)CC(=O)Nc1ccccc1|30|418.6460000000001|5.080800000000004|49.41|2|1|0.68|16|1|1|30|0|0.3005270731677228|0.2871302316118269|2.4562729338370914|-0.66121652230606|0|0|False|1|1
72102|(2-anilino-2-oxoethyl)-[2-[dodecanoyl(methyl)amino]ethyl]-dimethylazanium|CCCCCCCCCCCC(=O)N(C)CC[N+](C)(C)CC(=O)Nc1ccccc1|30|418.6460000000001|5.080800000000004|49.41|2|1|0.68|16|1|1|30|0|0.3005270731677228|0.2871302316118269|2.4562729338370914|-0.66121652230606|0|0|False|1|1
72103|6-butyl-4,10-dioxo-1,7-dihydro-1,7-phenanthroline-2,8-dicarboxylic acid|CCCCc1cc2c(=O)cc(C(=O)O)[nH]c2c2c(=O)cc(C(=O)O)[nH]c12|26|356.33400000000006|2.1086|140.32|4|4|0.2222222222222222|5|3|3|26|0|0.5161133435302185|0.5391858019167477|2.8782247223997395|0.5054430451618461|1|0|False|1|1
72104|6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one|Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1|19|253.305|2.1230200000000004|46.39|3|1|0.2|1|3|2|19|0|0.8310589777253272|0.4429290172647592|2.8022848409604144|-0.3804869348852632|1|0|False|1|1
72105|4-[2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]pyrimidin-2-amine|Cn1c([N+](=O)[O-])cnc1C=Cc1ccnc(N)n1|18|246.23|0.8708999999999998|112.76|7|1|0.1|3|2|2|18|0|0.6346238358669345|0.5128014718800746|3.073002502914991|-1.0638730161917502|1|0|False|1|1
72108|2-[4-(3-methoxypyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-6-one|COc1cccnc1CCCCNc1ncc(Cc2ccc(C)nc2)c(=O)[nH]1|28|379.46400000000006|2.902520000000001|92.79|6|2|0.3333333333333333|9|3|3|28|0|0.555485541845024|0.7381722805686725|2.6449819036370226|-0.6938113139753393|1|0|False|1|1
72117|4-chloro-3-sulfamoyl-N-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenecarboximidate|Cc1cc(C)[n+](N=C([O-])c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c1|23|353.83100000000013|0.77036|99.45999999999998|4|1|0.2|3|2|2|23|0|0.5008088630259763|0.6830292810628755|3.3795697855841738|-1.2182089714787523|1|0|False|1|1
72118|4-chloro-3-sulfamoyl-N-(2,4,6-trimethylpyridin-1-ium-1-yl)benzamide|Cc1cc(C)[n+](NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c1|23|354.8390000000001|1.58406|93.14|3|2|0.2|3|2|2|23|0|0.8194085893036864|0.6133530411879551|2.759672938169296|-1.288754599969709|1|0|False|1|1
72119|3-(2-morpholin-4-ylethylamino)-6-phenylpyridazine-4-carbonitrile|N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1|23|309.3730000000001|1.7593799999999993|74.07000000000001|6|1|0.3529411764705882|5|3|2|23|0|0.9069634423708052|0.7163990340119365|2.3157406779512097|-1.9570730039357864|1|0|False|1|1
72121|5-[[8-(ethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine|CCNc1c(C)cc(Cc2cnc(N)nc2N)c2cccnc12|23|308.389|2.52022|102.74|6|3|0.2352941176470588|4|3|3|23|0|0.6841084348506729|0.6900810891545499|2.6871250984176207|-0.5718005496927999|1|0|False|1|1
72122|[4-dibutoxyphosphoryl-3-(dibutoxyphosphorylmethyl)butoxy]benzene|CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC|36|548.6380000000003|8.724700000000006|80.29|7|0|0.7777777777777778|24|1|1|36|0|0.0943654512844994|0.3026234189911799|3.0533892361601342|-0.0184023956864666|0|0|False|1|1
72124|1-cyano-2-methyl-3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine|CN=C(NC#N)Nc1ccc(C2=NNC(=O)CC2C)cc1|21|284.323|1.0150799999999998|101.67|4|3|0.2857142857142857|2|2|1|21|2|0.3263509445520113|0.3833500655435777|3.358058295002115|-0.9876756474657236|1|0|False|1|1
72133|2-(4-phenylphenyl)hex-4-enoic acid|CC=CCC(C(=O)O)c1ccc(-c2ccccc2)cc1|20|266.34000000000003|4.488000000000003|37.3|1|1|0.1666666666666666|5|2|2|20|2|0.8095879355244212|0.3676845179643156|2.456427773193388|0.25674368421283|1|0|False|1|1
72134|5-methyl-2-(4-methylphenyl)-5-propyl-1,3,2-dioxaborinane|CCCC1(C)COB(c2ccc(C)cc2)OC1|17|232.132|2.54342|18.46|2|0|0.5714285714285714|3|2|1|17|0|0.7453580109268675|0.1966822901066887|3.136684851071326|0.1827805833285352|1|0|False|1|1
72136|N,N,2-trimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine|CC(CN(C)C)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21|25|366.45200000000006|5.505800000000004|6.48|3|0|0.3684210526315789|4|3|2|25|2|0.7048271890857073|0.2854725790267265|2.9325141733167364|-1.3356278498718563|0|0|False|1|1
72138|N-(2-chloro-4-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine|Cc1ccc(NC2=NCCN2)c(Cl)c1|14|209.68000000000004|2.01952|36.42|3|2|0.3|1|2|1|14|0|0.7426974097618587|0.2845849539597627|2.382622124153676|-1.3680264293422788|1|0|False|1|1
72141|N,N-dimethyl-3-(4-methylphenyl)-3-phenylpropan-1-amine|Cc1ccc(C(CCN(C)C)c2ccccc2)cc1|19|253.38900000000004|4.078620000000004|3.24|1|0|0.3333333333333333|5|2|2|19|2|0.7758476270739696|0.3492426935220433|2.1508186811105414|-0.7494797611411524|1|0|False|1|1
72142|3-(4-methylmorpholin-4-ium-4-yl)-1-phenyl-1-thiophen-2-ylpropan-1-ol;iodide|C[N+]1(CCC(O)(c2ccccc2)c2cccs2)CCOCC1|22|318.4620000000002|2.850900000000001|29.46|3|1|0.4444444444444444|5|3|2|22|2|0.8591715269975112|0.5351525095071167|3.3954735434907306|-0.5423674933573136|1|0|False|1|1
72145|7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one|CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O|36|500.5480000000004|3.642900000000002|110.94000000000004|10|1|0.5|8|5|2|36|4|0.4259135858962584|0.4670990943881095|3.944342365427009|0.8407804185212914|0|0|False|1|1
72146|(4-hydroxy-3-methoxyphenyl)-morpholin-4-ylmethanethione|COc1cc(C(=S)N2CCOCC2)ccc1O|17|253.32299999999995|1.4085|41.93000000000001|4|1|0.4166666666666667|2|2|1|17|0|0.8071441548633952|0.3762951279988462|2.140024274148248|-0.8361808771105883|1|0|False|1|1
72148|(1S,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane|CN1C2CCC1CC(=C1c3ccccc3CSc3ccccc31)C2|24|333.50000000000006|5.350800000000005|3.24|2|0|0.3636363636363636|0|5|2|24|4|0.6390882624557629|0.3487660359344328|3.99797487014761|-0.1074585089454333|0|0|False|1|1
72149|[1-(3,4-dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]azanide|CCc1c(C)[n+]([NH-])c(-c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc12|28|382.46000000000015|4.514820000000004|64.60000000000001|4|0|0.3181818181818182|6|3|3|28|0|0.5883266102224803|0.7426909662593438|2.876642709497828|0.1019667902580928|1|0|False|1|1
72153|1,2-dimethoxy-4-methyl-5-methylsulfinylbenzene|COc1cc(C)c(S(C)=O)cc1OC|14|214.286|1.74962|35.53|3|0|0.4|3|1|1|14|2|0.7686382840275673|0.2716442181369835|2.7797316815595217|-0.0026856003467499|1|0|False|1|1
72154|2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid|CC(Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1)C(=O)O|25|394.2790000000001|5.880600000000004|63.33|4|1|0.1111111111111111|5|3|3|25|2|0.5477060168441994|0.8811013977669938|2.632251669733364|-0.9201149283166|0|0|False|1|1
72155|1-(3-chlorophenyl)-3-[2-(3,3-dimethylazetidin-1-yl)ethyl]imidazolidin-2-one|CC1(C)CN(CCN2CCN(c3cccc(Cl)c3)C2=O)C1|21|307.8250000000001|2.9238000000000017|26.79|2|0|0.5625|4|3|1|21|0|0.8549074905932431|0.2447544474525309|2.423264575339332|-1.5156123072477052|1|0|False|1|1
72156|2-chloro-5-(4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide|CN=C1SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C|20|335.8380000000001|0.7969000000000002|95.99|5|2|0.3636363636363636|2|2|1|20|2|0.8329238286898815|0.4654021969222992|3.545494047733148|-1.10030764321391|1|0|False|1|1
72158|2-(4-cyclohexylnaphthalen-1-yl)propanoic acid|CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12|21|282.3829999999999|5.075600000000004|37.3|1|1|0.4210526315789473|3|3|2|21|2|0.8524033315711853|0.3463205807892638|2.5090313067361425|0.1148589977774714|0|0|False|1|1
72159|(5R,9aR)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium;bromide|C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2|22|330.5420000000001|5.404400000000005|0.0|2|0|0.4736842105263157|2|4|2|22|4|0.6463690817459928|0.3894034578557884|3.918173851887355|-0.0344900955449635|0|0|False|1|1
72160|(5R,9aR)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium|C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2|22|330.5420000000001|5.404400000000005|0.0|2|0|0.4736842105263157|2|4|2|22|4|0.6463690817459928|0.3894034578557884|3.918173851887355|-0.0344900955449635|0|0|False|1|1
72161|4,9-dimethoxy-7-(methylsulfanylmethyl)furo[3,2-g]chromen-5-one|COc1c2occc2c(OC)c2c(=O)cc(CSC)oc12|21|306.339|3.419400000000002|61.81|6|0|0.2666666666666666|4|3|3|21|0|0.7357566034158401|0.6421473739421621|2.8974092006147|0.9883263577449954|1|0|False|1|1
72162|5-(2-formyl-3-hydroxyphenoxy)pentanoic acid|O=Cc1c(O)cccc1OCCCCC(=O)O|17|238.2389999999999|1.8384|83.83|4|2|0.3333333333333333|7|1|1|17|0|0.5589727756078149|0.4936838648994768|2.118155943542684|0.3385545170108|1|0|False|1|1
72164|2-[2-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]-N,N-dimethylethanamine|CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1|29|383.49500000000006|5.351100000000005|41.15|3|1|0.16|7|4|4|29|0|0.4675677951759294|0.6094761483151651|2.082973699801768|-0.8433411585242622|0|0|True|1|1
72166|1-(4-chlorophenyl)-4H-[1,2,4]triazino[6,1-a]isoquinolin-5-ium-1-ol;ethanesulfonate|OC1(c2ccc(Cl)cc2)N=CN[n+]2ccc3ccccc3c21|22|310.76400000000007|2.5595000000000008|48.50000000000001|3|2|0.0588235294117647|1|4|3|22|2|0.6787030116859812|0.5334292724415477|3.788031476183038|-0.1138424415200864|1|0|False|1|1
72167|1-(4-chlorophenyl)-4H-[1,2,4]triazino[6,1-a]isoquinolin-5-ium-1-ol|OC1(c2ccc(Cl)cc2)N=CN[n+]2ccc3ccccc3c21|22|310.76400000000007|2.5595000000000008|48.50000000000001|3|2|0.0588235294117647|1|4|3|22|2|0.6787030116859812|0.5334292724415477|3.788031476183038|-0.1138424415200864|1|0|False|1|1
72168|3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid|CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1|35|555.8200000000002|5.981400000000004|122.71999999999998|7|2|0.2083333333333333|8|5|5|35|0|0.241310810326939|0.5233801899247341|2.8667956012508657|-1.0056328962862742|0|1|False|1|1
72169|1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol;chloride|C[N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1|22|302.4820000000001|4.085000000000004|20.23|1|1|0.7|5|3|1|22|2|0.8124621926440146|0.2346348431795594|3.225884120413808|0.1264265748368136|1|0|False|1|1
72171|2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole|O=S(Cc1ccccn1)c1nc2ccccc2[nH]1|18|257.3179999999999|2.2657|58.64|3|1|0.0769230769230769|3|3|3|18|2|0.7826536827295885|0.6001221610813515|2.763980325648575|-0.9027989647937332|1|0|False|1|1
72172|(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid|CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O|22|308.37800000000004|0.5328000000000004|112.65|4|4|0.5|8|1|1|22|6|0.5594935353474306|0.3353240511307799|2.9383826932888386|0.3623701920265227|1|0|False|1|1
72175|1-(octylamino)-3-(4-propan-2-ylsulfanylphenoxy)propan-2-ol;hydrochloride|CCCCCCCCNCC(O)COc1ccc(SC(C)C)cc1|24|353.57200000000006|4.8769000000000045|41.49|4|2|0.7|14|1|1|24|2|0.3694783273418141|0.3769699771982984|2.598754426945577|-0.7523620322280403|1|0|False|1|1
72176|1-(octylamino)-3-(4-propan-2-ylsulfanylphenoxy)propan-2-ol|CCCCCCCCNCC(O)COc1ccc(SC(C)C)cc1|24|353.57200000000006|4.8769000000000045|41.49|4|2|0.7|14|1|1|24|2|0.3694783273418141|0.3769699771982984|2.598754426945577|-0.7523620322280403|1|0|False|1|1
72179|(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid|CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O|29|429.56300000000016|4.042500000000002|74.68|5|1|0.3181818181818182|7|3|2|29|6|0.7159433152147232|0.868567271626853|3.436001644973452|-0.378413046420493|1|0|False|1|1
72180|[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol|Nc1ncnc2c1ncn2C1OC(CO)CC1F|18|253.237|0.0263999999999995|99.08|7|2|0.5|2|3|2|18|6|0.7827624126299464|0.4892010202157753|3.751885821224297|0.6958542070339223|1|0|False|1|1
72182|[(2S,3S,5R)-3-azido-5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methanol|[N-]=[N+]=NC1CC(n2cnc3c(N)nc(N)nc32)OC1CO|21|291.27500000000003|-0.0506|173.86|9|3|0.5|3|3|2|21|6|0.4031342795787772|0.3132686670195017|3.9817094754390734|0.6746848978611714|0|0|True|1|1
72190|[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methanol|Nc1ncnc2c1ncn2C1CC(F)C(CO)O1|18|253.237|0.0264|99.08|7|2|0.5|2|3|2|18|6|0.7827624126299464|0.4892010202157753|3.673888536156422|0.5502882649923111|1|0|False|1|1
72191|7-methoxy-1,6-dimethylisoquinoline-5,8-dione|COC1=C(C)C(=O)c2ccnc(C)c2C1=O|16|217.224|1.68942|56.26|4|0|0.25|1|2|1|16|0|0.717844057045549|0.3057387167594991|2.5817613554914445|1.437586459998062|1|0|True|1|1
72194|[(2S,5R)-5-(6-amino-2-chloropurin-9-yl)oxolan-2-yl]methanol|Nc1nc(Cl)nc2c1ncn2C1CCC(CO)O1|18|269.692|0.7317999999999998|99.08|7|2|0.5|2|3|2|18|4|0.7800353727174979|0.5059676452037529|3.5151063940652936|0.5228628094176444|1|0|False|1|1
72195|[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol|Nc1nc(F)nc2c1ncn2C1CCC(CO)O1|18|253.237|0.2174999999999998|99.08|7|2|0.5|2|3|2|18|4|0.7425163278168276|0.4913689084185413|3.592696439314162|0.5645882471795889|1|0|False|1|1
72196|4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid|N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1|25|340.427|2.8828400000000007|118.2|4|4|0.2631578947368421|10|2|2|25|0|0.3019578218783794|0.3990175563124754|1.993284605624096|-0.140894787079972|0|0|False|1|1
72197|1-[(2S,4R,5R)-4-(hydroxymethyl)-5-iodooxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(CO)C(I)O2)c(=O)[nH]c1=O|17|352.1280000000001|0.1335199999999999|84.32|5|2|0.6|2|2|1|17|6|0.5856898632474464|0.4731543509716126|3.998396135050511|0.5649310573900707|1|0|False|1|1
72200|(2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1|20|282.26000000000005|-2.3978|165.56|10|5|0.5|2|3|2|20|8|0.4032647428703069|0.1495248208911066|3.620699717479072|1.04414881035188|0|0|False|1|1
72201|[(2S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol|Nc1nc(Cl)nc2c1ncn2C1C=CC(CO)O1|18|267.67600000000004|0.5077999999999998|99.08|7|2|0.3|2|3|2|18|4|0.6074453620957505|0.5022530529704615|3.8021317334318088|0.6477243216631445|1|0|False|1|1
72202|disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate|CC1=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)O)c2)C=C(S(=O)(=O)[O-])C1=N|35|539.5690000000001|1.2124700000000002|244.66|11|4|0.05|5|3|2|35|0|0.3104000508020254|0.32008317282792|3.764538979177288|-0.0099417766210914|0|0|False|1|1
72213|[(4S,5R)-4-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methanol|CNc1ncnc2c1ncn2C1OC(CO)CC1F|19|267.264|0.4858999999999995|85.09|7|2|0.5454545454545454|3|3|2|19|6|0.8413361362386479|0.5534879758839104|3.808116623824772|0.4420996405684264|1|0|False|1|1
72214|[(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl]methanol|Nc1ncnc2c1ncn2C1OC(CO)C1CO|18|251.246|-1.0933000000000004|119.31000000000002|8|3|0.5|3|3|2|18|6|0.6334129691669933|0.3908181104736854|3.625101205839681|1.0651294673801448|1|0|False|1|1
72216|[(2R,3R,4R)-2-(2,6-diaminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl]methanol|Nc1nc(N)c2ncn(C3OC(CO)C3CO)c2n1|19|266.261|-1.5111000000000003|145.32999999999998|9|4|0.5|3|3|2|19|6|0.5241492394691856|0.2520567808897625|3.706810092620128|0.7942741869135578|0|0|False|1|1
72217|4-amino-5-chloro-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one|Nc1nc(=O)n(C2C=CC(CO)O2)cc1Cl|16|243.65|-0.0752000000000001|90.37|6|2|0.3333333333333333|2|2|1|16|4|0.7096385726171555|0.3902091698141466|3.885821261603529|0.7830505541136064|1|0|False|1|1
72226|[5-amino-2-(4-methylpiperidin-1-yl)phenyl]-(4-chlorophenyl)methanone|CC1CCN(c2ccc(N)cc2C(=O)c2ccc(Cl)cc2)CC1|23|328.8430000000001|4.389500000000003|46.33|3|1|0.3157894736842105|3|3|2|23|0|0.671099884508244|0.5646949473865719|1.9863243883584487|-1.061359799641765|1|0|True|1|1
72227|N-[1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]benzamide|O=C(Nc1ccn(C2C=CC(CO)O2)c(=O)n1)c1ccccc1|23|313.313|0.9414999999999996|93.45|6|2|0.1875|4|3|2|23|4|0.8195039519007479|0.6894862690669046|3.223589482305954|-0.0297807231870434|1|0|False|1|1
72237|disodium;8-hydroxy-7-[(4-sulfonatonaphthalen-1-yl)diazenyl]quinoline-5-sulfonate|O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12|31|457.44500000000016|3.317200000000001|172.23999999999998|10|1|0.0|4|4|4|31|0|0.3587311045578559|0.3814536177368836|3.331164168718676|-0.6463069779819742|1|0|True|1|1
72243|2,4,9-trihydroxy-6-methoxy-7-methyl-2-(2-oxopropyl)phenalene-1,3-dione|COc1cc(O)c2c3c(c(O)cc(C)c13)C(=O)C(O)(CC(C)=O)C2=O|25|344.31900000000013|1.6572199999999997|121.13|7|3|0.2777777777777778|3|3|2|25|2|0.7239454812417749|0.5195264872104837|3.491445915487608|1.21829716081142|1|0|False|1|1
72244|1-(4-chlorobenzoyl)-2H-quinoline-2-carbonitrile|N#CC1C=Cc2ccccc2N1C(=O)c1ccc(Cl)cc1|21|294.741|3.905780000000002|44.1|2|0|0.0588235294117647|1|3|2|21|2|0.8002594003143687|0.3171354304654715|2.8791759221207585|-0.7122510929317237|1|0|False|1|1
72246|(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol|Nc1ncnc2c1ncn2C1CC(O)C(CO)O1|18|251.246|-0.9508000000000004|119.31000000000002|8|3|0.5|2|3|2|18|6|0.628993302830891|0.3627512962577999|3.4841962284641177|1.0509928850136443|1|0|False|1|1
72247|1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O|17|242.231|-1.5142799999999992|104.54999999999998|6|3|0.6|2|2|1|17|6|0.5842742137821719|0.3349967915731484|3.3763667036123843|1.0380300294610116|1|0|False|1|1
72248|[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol|Nc1ncnc2c1ncn2C1OC(CO)CC1F|18|253.237|0.0263999999999995|99.08|7|2|0.5|2|3|2|18|6|0.7827624126299464|0.4892010202157753|3.751885821224297|0.6958542070339223|1|0|False|1|1
72249|1-[(2R,4S,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(Cl)C(CO)O2)c(=O)[nH]c1=O|17|260.677|-0.2677800000000002|84.32|5|2|0.6|2|2|1|17|6|0.7173637528689994|0.4261652251191962|3.719820549766229|0.8323704280968353|1|0|False|1|1
72250|1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione|COC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO|18|256.258|-0.8601799999999988|93.55|6|2|0.6363636363636364|3|2|1|18|6|0.7336673163851144|0.4184476143604366|3.469707910059832|0.918143821103789|1|0|False|1|1
72251|4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one|Cc1cn(C2CCC(CO)O2)c(=O)nc1N|16|225.248|-0.1961799999999999|90.37|6|2|0.6|2|2|1|16|4|0.7272861716603566|0.3818422176830707|3.4742411916734586|0.8578073746704938|1|0|False|1|1
72252|[(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol|Nc1ncnc2c1ncn2C1OC(CO)C2OC21|18|249.23|-0.9344000000000006|111.61|8|2|0.5|2|4|2|18|8|0.6607640205536145|0.407216826398972|3.7566055503388274|1.0136509233761446|1|0|False|1|1
72253|[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid|Nc1ncnc2c1ncn2CC(CO)OCP(=O)(O)O|20|303.215|-1.0788000000000004|156.61|8|4|0.4444444444444444|6|2|2|20|2|0.4870937078540545|0.315982783951832|3.445296628548558|0.089578013374985|1|0|False|1|1
72254|[(2S)-1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid|Nc1nc(N)c2ncn(CC(CO)OCP(=O)(O)O)c2n1|21|318.23|-1.4966000000000004|182.63|9|5|0.4444444444444444|6|2|2|21|2|0.3928173850782728|0.1935169755799877|3.512633331027642|0.0102143946997476|0|0|False|1|1
72256|1-[3-azido-1-(2-hydroxyethoxy)propyl]-5-methylpyrimidine-2,4-dione|Cc1cn(C(CCN=[N+]=[N-])OCCO)c(=O)[nH]c1=O|19|269.261|0.0529199999999999|133.07999999999998|6|2|0.6|7|1|1|19|2|0.410706053246852|0.4301731634819571|3.775902014443876|-0.0229601631599894|1|0|True|1|1
72257|1-[(2R,5R)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(F)(F)C(CO)O2)c(=O)[nH]c1=O|18|262.212|-0.2398799999999999|84.32|5|2|0.6|2|2|1|18|4|0.7700759107729728|0.4273649171590762|3.701637163296062|0.6254897752221777|1|0|False|1|1
72260|5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione|O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1F|17|248.185|-0.7064000000000004|84.32000000000001|5|2|0.5555555555555556|2|2|1|17|6|0.7240132040155924|0.4168102261790129|3.6836881082946578|0.2688459546866469|1|0|False|1|1
72261|[(2S,4S,5R)-4-fluoro-5-purin-9-yloxolan-2-yl]methanol|OCC1CC(F)C(n2cnc3cncnc32)O1|17|238.22200000000004|0.4442000000000001|73.06|6|1|0.5|2|3|2|17|6|0.821615369913751|0.552789098730441|3.887938657745208|0.2841375051392295|1|0|False|1|1
72263|1-[(2R,5S)-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione|C=C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO|17|238.243|-0.3189800000000001|84.32000000000001|5|2|0.4545454545454545|2|2|1|17|4|0.6915610605802393|0.4157407714497343|3.755291329178149|0.7728764312381883|1|0|False|1|1
72265|(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carbonitrile|Cc1cn(C2CC(C#N)C(CO)O2)c(=O)[nH]c1=O|18|251.242|-0.7354000000000005|108.11|6|2|0.5454545454545454|2|2|1|18|6|0.7196177946956089|0.3755773393854776|3.8332485694004896|0.3447694270628443|1|0|False|1|1
72266|(2R,4S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol|CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O|21|295.299|-1.4962000000000002|116.76000000000002|9|3|0.5833333333333334|3|3|2|21|8|0.6264373883647392|0.3609688755439941|3.6624418757727577|0.7813313169305284|1|0|False|1|1
72267|4-amino-1-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one|Nc1ccn(C2OC(CO)C=C2F)c(=O)n1|16|227.195|-0.4314|90.37|6|2|0.3333333333333333|2|2|1|16|4|0.714951908065347|0.3806593344883717|3.8786590238412906|0.4930768214504564|1|0|False|1|1
72276|(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2|21|290.271|1.5460999999999998|110.38|6|5|0.2|1|3|2|21|4|0.5095927314649248|0.2854112416593601|3.3440942702031604|2.3041703637234243|1|0|True|1|1
72277|(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2|22|306.27000000000004|1.2517|130.61|7|6|0.2|1|3|2|22|4|0.4370937349229983|0.2092910538991043|3.520933556029366|2.272307067475177|0|0|True|1|1
72279|6-hydroxy-2-phenylchromen-4-one|O=c1cc(-c2ccccc2)oc2ccc(O)cc12|18|238.242|3.1656000000000013|50.44|3|1|0.0|1|3|3|18|0|0.7079980475353629|0.4946000152130942|1.8817953076487195|0.6787586566060501|1|0|False|1|1
72281|(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one|COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O|22|302.28200000000004|2.518500000000001|96.22|6|3|0.1875|2|3|2|22|2|0.7885404127535282|0.5545280015150632|2.911946982961096|1.712658452604068|1|0|False|1|1
72282|(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one|O=C1c2ccc(O)cc2OC(c2ccc(O)c(O)c2)C1O|21|288.255|1.4806999999999992|107.22|6|4|0.1333333333333333|1|3|2|21|4|0.5920558439617339|0.3808216107141746|3.2201329969936108|2.1101163876048097|1|0|True|1|1
72283|1-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2OC(CO)C=C2F)c(=O)[nH]c1=O|17|242.206|-0.4118799999999999|84.32|5|2|0.4|2|2|1|17|4|0.7378749409507479|0.4166677684745685|3.739867917806913|0.1456828429976588|1|0|False|1|1
72286|but-2-enedioic acid;(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine|COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2|23|328.481|4.495600000000004|15.71|4|0|0.3684210526315789|5|3|2|23|2|0.8027021109078473|0.4617996963183862|2.7917498261417126|-0.9955656056190564|1|0|False|1|1
72287|(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine|COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2|23|328.481|4.495600000000004|15.71|4|0|0.3684210526315789|5|3|2|23|2|0.8027021109078473|0.4617996963183862|2.7917498261417126|-0.9955656056190564|1|0|False|1|1
72288|2-(1,1-dimethylpiperidin-1-ium-3-yl)oxy-2-oxo-1,1-diphenylethanolate|C[N+]1(C)CCCC(OC(=O)C([O-])(c2ccccc2)c2ccccc2)C1|25|339.43500000000006|2.0725|49.36|3|0|0.3809523809523809|4|3|2|25|2|0.6328796962112415|0.5047586613135958|3.4352392475077025|0.2647012991364439|1|0|False|1|1
72300|2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol|C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1|20|266.3399999999999|4.221800000000004|40.46|2|2|0.1111111111111111|5|2|2|20|0|0.7953121917968514|0.455748183651731|2.490435026160668|0.684987022064845|1|0|False|1|1
72301|(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline|COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2|26|355.4340000000002|3.376500000000002|40.16|5|0|0.4285714285714285|4|4|2|26|2|0.8408830140266502|0.592560694626913|2.8198344314848907|0.8658713787440921|1|0|False|1|1
72303|2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol|C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1|20|266.3399999999999|4.221800000000003|40.46|2|2|0.1111111111111111|5|2|2|20|0|0.7953121917968514|0.455748183651731|2.442359201984845|0.8794855996224549|1|0|False|1|1
72304|3-phenylchromen-4-one|O=c1c(-c2ccccc2)coc2ccccc12|17|222.243|3.4600000000000017|30.21|2|0|0.0|1|3|3|17|0|0.6307722261623975|0.2928169015483457|1.6911601203020936|0.2950074419342294|1|0|False|1|1
72307|5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole|c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2|26|354.3580000000002|3.2192000000000016|55.38000000000001|6|0|0.4|2|6|2|26|8|0.8254203175590742|0.5262021795808209|3.774053045763237|0.7466102453397883|1|0|False|1|1
72308|5-ethyl-1-(phenylmethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione|CCc1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O|26|368.458|3.424500000000002|64.09|5|1|0.2|7|3|3|26|0|0.6491778288700749|0.9020580692949836|2.3528885663867385|-0.8573849086635305|1|0|False|1|1
72309|3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol;iodide|COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2|25|338.3830000000001|3.0818000000000003|51.8|4|1|0.25|3|4|3|25|0|0.745861090298383|0.7450302866227819|2.73674701082453|1.4867271088147245|1|0|False|1|1
72310|3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol|COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2|25|338.3830000000001|3.0818000000000003|51.8|4|1|0.25|3|4|3|25|0|0.745861090298383|0.7450302866227819|2.73674701082453|1.4867271088147245|1|0|False|1|1
72311|1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride|COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC|26|348.37800000000016|3.7166000000000032|40.8|4|0|0.1904761904761904|2|5|4|26|0|0.4089405268923715|0.4887245920117669|2.686769181771353|0.95721473158585|1|0|False|1|1
72312|(3S,4R)-3-[(R)-hydroxy(phenyl)methyl]-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one|Cn1cncc1CC1COC(=O)C1C(O)c1ccccc1|21|286.331|1.4853999999999998|64.35000000000001|5|1|0.375|4|3|2|21|6|0.864827857441121|0.7169656316329497|3.6109243776555022|0.899754789938676|1|0|False|1|1
72321|5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene;chloride|c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4|24|320.3240000000002|2.8078000000000003|40.8|4|0|0.2105263157894736|0|6|3|24|0|0.5973574409789993|0.4763117110491171|3.015832803990018|1.4358029088576334|1|0|False|1|1
72322|5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene|c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4|24|320.3240000000002|2.8078000000000003|40.8|4|0|0.2105263157894736|0|6|3|24|0|0.5973574409789993|0.4763117110491171|3.015832803990018|1.4358029088576334|1|0|False|1|1
72323|2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol|COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2|25|338.38300000000004|3.081800000000001|51.80000000000001|4|1|0.25|3|4|3|25|0|0.7458610902983831|0.7450302866227819|2.7398867724713334|1.4653774898627243|1|0|False|1|1
72327|1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O|18|260.221|-1.5662799999999997|104.54999999999998|6|3|0.6|2|2|1|18|8|0.5958623283349754|0.3413235419835224|3.6783565858417866|0.7867064816243999|1|0|False|1|1
72329|14,15-dimethoxy-8,8-dimethyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,16-diol|COc1c(O)c2c3c(nccc3c1OC)C(C)(C)c1cc(O)ccc1-2|25|337.37500000000006|3.969500000000002|71.81|5|2|0.25|2|4|3|25|0|0.7402006416742188|0.7666329455955887|2.8729100990528966|1.5950734021437318|1|0|False|1|1
72330|3,8,9-trimethoxy-5H-benzo[c]phenanthridin-2-one|COc1cc2c[nH]c3c4cc(OC)c(=O)cc4ccc3c2cc1OC|25|335.3590000000001|3.8603000000000014|60.55|4|1|0.15|3|4|4|25|0|0.5776197744490317|0.6830828956756484|2.5207704127746915|0.490600798132136|1|0|False|1|1
72344|2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one|COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC|29|402.39900000000017|3.5116000000000023|85.59000000000002|8|0|0.2857142857142857|7|3|3|29|0|0.5935296943511097|0.5701784813285858|2.450474344598149|0.8372065349336623|1|0|False|1|1
72346|1H-indol-2-yl-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]methanone|CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1|27|363.4650000000001|3.345600000000002|64.26|4|2|0.3333333333333333|4|4|3|27|0|0.7461403977234797|0.8511404287799534|2.2707632399445306|-1.4888646075237415|1|0|False|1|1
72347|[(11-ethyl-6-methyl-5-oxopyrido[2,3-b][1,5]benzodiazepin-6-ium-9-ylidene)hydrazinylidene]azanide|CCn1c2cc(=NN=[N-])ccc-2[n+](C)c(=O)c2cccnc21|22|294.31800000000004|1.183|85.79|4|0|0.2|2|3|1|22|0|0.4035891174405788|0.3644480539305065|3.870328568104872|-0.7197611948312546|1|0|True|1|1
72349|[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone|O=C(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1|39|575.0120000000001|5.797300000000005|82.61000000000001|5|1|0.1851851851851851|5|5|4|39|0|0.3258562748112689|0.8283031164547822|2.387558251529839|-1.8676349119526097|0|1|False|1|1
72350|16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;iodide|COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2|25|336.3670000000001|3.096300000000001|40.8|4|0|0.25|2|5|3|25|0|0.6744905567941374|0.5433690336473181|2.7871098241639967|1.302416166002364|1|0|False|1|1
72351|1-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanone|COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(C)=O)cc1OC|28|381.42800000000017|4.062600000000003|66.88|6|0|0.2727272727272727|7|3|3|28|0|0.5750958128551953|0.7203925957233893|2.3183406807573377|0.2125451930115572|1|0|False|1|1
72352|3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridin-2-one|CCc1cc(CCc2nc3ccccc3o2)c(=O)[nH]c1C|21|282.3430000000001|3.1721200000000014|58.89|3|1|0.2941176470588235|4|3|3|21|0|0.7992318065944739|0.6564120531056449|2.4070382358167848|-1.1386639960301526|1|0|False|1|1
72356|6-amino-5-iodochromen-2-one|Nc1ccc2oc(=O)ccc2c1I|13|287.056|1.9798|56.23|3|1|0.0|0|2|2|13|0|0.4577117146779477|0.4602736648887699|2.5685705192395965|0.2603810078977308|1|0|False|1|1
72358|1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione|Cc1cn(COCCO)c(=O)[nH]c1=O|14|200.194|-1.1885799999999995|84.32|5|2|0.5|4|1|1|14|0|0.5985051795289968|0.4476670192757709|2.4751202618054986|-0.4253138549879856|1|0|False|1|1
72359|5-fluoro-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione|O=c1[nH]c(=O)n(COCCO)cc1F|14|204.157|-1.3579|84.32000000000001|5|2|0.4285714285714285|4|1|1|14|0|0.5932222884091013|0.4482337042491786|2.6010000188905185|-0.7107825009431429|1|0|False|1|1
72371|1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2CC(O)C(CO)S2)c(=O)[nH]c1=O|17|258.299|-0.7976800000000002|95.32|6|3|0.6|2|2|1|17|6|0.6454273875550715|0.3509662657230231|3.8831630246826174|0.3054085454274824|1|0|False|1|1
72372|[(1R,4S,5R)-4-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopent-2-en-1-yl]methanol|Nc1ncnc2c1ncn2C1C=CC(CO)C1CO|19|261.285|-0.2635999999999999|110.08|7|3|0.4166666666666667|3|3|2|19|6|0.6563278015063836|0.4686752839204464|3.964532008440157|0.9178439677820316|1|0|False|1|1
72374|5H-benzo[b][1,4]benzoxazepin-6-one|O=C1Nc2ccccc2Oc2ccccc21|16|211.22|3.044600000000001|38.33|2|1|0.0|0|3|2|16|0|0.7268649731623529|0.3186759168917023|1.9017697519440768|-0.2354139182192438|1|0|False|1|1
72379|(1R,14R,15R,16R)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol|COc1cc2c(cc1OC)C1C(O)C(O)C=C3CCN(C2)C31|22|303.35800000000006|1.0371|62.16|5|2|0.5294117647058824|2|4|1|22|8|0.7994087995860618|0.4533786025370106|3.952966440113552|2.073266213002837|1|0|False|1|1
72381|5-ethyl-3-[(5-ethyl-2-methoxy-6-methylpyridin-3-yl)methylamino]-6-methyl-1H-pyridin-2-one|CCc1cc(CNc2cc(CC)c(C)[nH]c2=O)c(OC)nc1C|23|315.41700000000003|3.132240000000001|67.01|4|2|0.4444444444444444|6|2|2|23|0|0.859214304849026|0.7669473520955998|2.7221397729738346|-0.9253852252210958|1|0|False|1|1
72388|4-[3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-enyl]phenol|C=C(Cc1ccc(O)cc1)C(=C)Cc1ccc(O)cc1|20|266.3399999999999|3.995400000000002|40.46|2|2|0.1111111111111111|5|2|2|20|0|0.8031082114846557|0.4555336085650528|2.256325932244012|0.5779083643608951|1|0|False|1|1
72391|4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-enyl]benzene-1,3-diol|C=C(Cc1ccc2c(c1)OCO2)C(=C)Cc1ccc(O)cc1O|23|310.34899999999993|3.724100000000002|58.92|4|2|0.1578947368421052|5|3|2|23|0|0.8263301588790997|0.7439260560219857|2.643245571790402|0.8872264707386085|1|0|False|1|1
72401|(7S,9S)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione|COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3O|30|414.3660000000002|0.1538999999999996|161.59|9|5|0.2857142857142857|3|4|2|30|4|0.3757386534272321|0.2138119530262144|3.601310299956868|1.7513168591282495|1|0|True|1|1
72402|(19S)-8-amino-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione|CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1|27|363.3730000000001|1.6618000000000002|107.44|7|2|0.25|1|5|3|27|2|0.3933731224003214|0.5714875797967794|3.3204608141338987|1.0151995028251557|1|0|False|1|1
72403|(5S)-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaene-6,10-dione|CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4|29|392.3670000000002|1.8083|99.88|8|1|0.2857142857142857|1|6|3|29|2|0.4932514107190635|0.5149057247077594|3.42770979040166|0.9808999832767132|1|0|False|1|1
72404|(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one|O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1|42|566.6980000000002|4.0534000000000034|104.47|5|4|0.2857142857142857|10|5|4|42|8|0.2319304055478528|0.444027945902468|3.474469656210537|0.0966036970144047|0|1|False|1|1
72408|4-amino-5-bromo-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one|Nc1nc(=O)n(C2CSC(CO)O2)cc1Br|16|308.157|0.1683999999999997|90.37|7|2|0.5|2|2|1|16|4|0.8091950468631196|0.373649754668073|3.98866986300213|0.9708141804248566|1|0|False|1|1
72410|[(2S,5R)-5-(2-amino-6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol|Nc1nc(Cl)c2ncn(C3CSC(CO)O3)c2n1|18|287.732|0.6422999999999999|99.08|8|2|0.4444444444444444|2|3|2|18|4|0.7820655321927987|0.4509149028384404|3.8441806022100895|0.4335002029043445|1|0|False|1|1
72412|(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one|CC1Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2C(O)C1C)OC(C)(C)C=C3|30|404.46200000000016|5.094600000000005|68.9|5|1|0.32|1|5|3|30|6|0.5720083522457396|0.7435927339187434|3.967495559192292|2.1452573577645264|0|1|False|1|1
72413|4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1nc(=O)n(C2CCC(CO)O2)cc1F|16|229.211|-0.3655000000000005|90.37|6|2|0.5555555555555556|2|2|1|16|4|0.7219726709852472|0.3820043418431192|3.516569513351781|0.5249521006087937|1|0|False|1|1
72417|(4S)-6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one|O=C1Nc2ccc(Cl)cc2C(C#Cc2ccccn2)(C2CC2)N1|23|323.7830000000001|3.5271000000000017|54.02|2|2|0.2222222222222222|1|4|2|23|2|0.7888255180554448|0.4147762502818757|3.4107952914456394|-0.5670864203407913|1|0|False|1|1
72434|(5R,5aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one|COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC|29|398.4110000000002|2.9183000000000003|72.45000000000002|7|0|0.4090909090909091|4|5|2|29|6|0.7334898677107407|0.5723679750267652|3.5542417769836687|1.4779974936148452|1|0|False|1|1
72435|(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one|COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC|30|414.41000000000025|2.4092|92.68|8|1|0.4090909090909091|4|5|2|30|8|0.7629173210900769|0.593507276679165|3.752324445981728|1.514885330677817|1|0|False|1|1
72436|2-[4-[4-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]-4,5-dihydro-1H-imidazole|COc1cc(C2=NCCN2)ccc1OCCCCOc1ccc(C2=NCCN2)cc1OC|32|438.5280000000002|2.641400000000001|85.7|8|2|0.4166666666666667|11|4|2|32|0|0.5248884959354112|0.4724424392203027|2.6674481581078844|-0.2007913164676968|1|0|False|1|1
72437|4-[3-(4-carbamimidoyl-2-methoxyphenoxy)propoxy]-3-methoxybenzenecarboximidamide|COc1cc(C(=N)N)ccc1OCCCOc1ccc(C(=N)N)cc1OC|27|372.42500000000007|2.11984|136.66|6|4|0.2631578947368421|10|2|2|27|0|0.2863691656138871|0.3761941263280841|2.15887673106879|-0.1383782283603555|0|0|False|1|1
72438|5-[4-[benzyl(methyl)amino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine|CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1|28|378.4360000000001|3.4150000000000027|124.2|7|2|0.2|6|3|3|28|0|0.4972184952780098|0.7167964014929404|2.46869038489935|-1.3070572243027176|1|0|False|1|1
72441|4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid|CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1|24|325.33200000000005|0.9188000000000002|144.14|8|3|0.1333333333333333|4|3|3|24|0|0.6371032975921043|0.4793287999486938|2.5127673619693525|-0.7673696814256292|1|0|False|1|1
72442|4,5-dimethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline|COc1cc(NCCN2CCOCC2)c([N+](=O)[O-])cc1OC|22|311.338|1.3560999999999996|86.10000000000001|7|1|0.5714285714285714|7|2|1|22|0|0.6006787602226102|0.449113129768558|2.1072375011073525|-1.699966663490568|1|0|True|1|1
72447|2-[[(2S)-2-(diaminomethylideneamino)-2-(3,5-dihydroxy-4-propan-2-ylphenyl)acetyl]amino]acetic acid|CC(C)c1c(O)cc(C(N=C(N)N)C(=O)NCC(=O)O)cc1O|23|324.337|-0.2634999999999987|171.25999999999996|5|6|0.3571428571428571|6|1|1|23|2|0.3086983064950233|0.1965549824555553|3.474778997739346|0.4124478000456956|0|0|False|1|1
72448|7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid|NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1|24|332.3350000000001|1.1060999999999996|101.45|6|2|0.4375|3|4|2|24|2|0.8728427464329805|0.6597596845103444|3.0464400707135724|-0.8069323024718211|1|0|False|1|1
72450|6-N-(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)-1,2-dimethylquinolin-1-ium-4,6-diamine;chloride;hydrochloride|Cc1cc(Nc2ccc3c(c2)c(N)cc(C)[n+]3C)nc(N)[n+]1C|23|310.40500000000003|1.4086399999999997|84.72|4|3|0.2352941176470588|2|3|3|23|0|0.6248489195604814|0.633244325673328|3.3084518608859224|-0.4953634773716216|1|0|True|1|1
72451|6-N-(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)-1,2-dimethylquinolin-1-ium-4,6-diamine|Cc1cc(Nc2ccc3c(c2)c(N)cc(C)[n+]3C)nc(N)[n+]1C|23|310.40500000000003|1.4086399999999997|84.72|4|3|0.2352941176470588|2|3|3|23|0|0.6248489195604814|0.633244325673328|3.3084518608859224|-0.4953634773716216|1|0|True|1|1
72452|3-[2-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)iminohydrazinyl]benzenecarboximidamide|CC[n+]1c(-c2ccccc2)c2cc(N=NNc3cccc(C(=N)N)c3)ccc2c2ccc(N)cc21|35|460.5650000000002|5.944470000000004|116.51999999999998|4|4|0.0714285714285714|6|5|5|35|0|0.0477331085458164|0.4555265919288201|3.004903857153378|-0.1982482694037543|0|1|True|1|1
72453|N,N'-bis[3-(benzylamino)propyl]heptane-1,7-diamine|c1ccc(CNCCCNCCCCCCCNCCCNCc2ccccc2)cc1|31|424.6770000000001|4.475900000000003|48.12|4|4|0.5555555555555556|20|2|2|31|0|0.2368382950779496|0.4102404121150611|1.8781538634922583|-0.2593098395771193|1|0|False|1|1
72454|(1S)-3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol|CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12|33|500.4320000000001|8.644300000000001|23.47|2|1|0.4615384615384615|10|3|3|33|2|0.2817693045006755|0.3752381159732478|3.1142029497916965|-0.7284187996388213|0|0|False|1|1
72455|9-[(2-chloro-6-fluorophenyl)methyl]-1-hydroxypurin-6-imine|N=c1c2ncn(Cc3c(F)cccc3Cl)c2ncn1O|20|293.689|1.7903699999999998|79.72|6|2|0.0833333333333333|2|3|3|20|0|0.7070001555639518|0.672530622403732|2.7784350261606683|-1.436606426175985|1|0|False|1|1
72456|1,3-bis(3-carbamimidoylphenyl)urea;2-hydroxyethanesulfonic acid|N=C(N)c1cccc(NC(=O)Nc2cccc(C(=N)N)c2)c1|22|296.334|1.89874|140.87|3|6|0.0|4|2|2|22|0|0.3787993700861365|0.249097734411315|1.994813395017779|-0.8611173103310229|0|0|False|1|1
72457|(6-hydroxy-1H-indol-3-yl)-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]methanone|O=C(c1ncc(-c2c[nH]c3ccccc23)[nH]1)c1c[nH]c2cc(O)ccc12|26|342.3580000000001|3.975900000000001|97.56|3|4|0.0|3|5|5|26|0|0.3733654821628919|0.3476011702900266|2.686159246548682|0.5256652271423461|1|0|False|1|1
72462|4-amino-N-(5-chloroquinoxalin-2-yl)benzenesulfonamide|Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1|22|334.78800000000007|2.666200000000001|97.97|5|2|0.0|3|3|3|22|0|0.717438918418071|0.8024067163236538|2.21399804701306|-1.530414401078032|1|0|False|1|1
72468|6-[(2,5-dimethoxyanilino)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine|COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1|25|340.3870000000001|2.12692|121.2|8|3|0.2352941176470588|5|3|3|25|0|0.6455944130877391|0.5424262652289809|2.476492335077742|-0.8312934743018923|1|0|False|1|1
72473|6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),4,9,11,13(21),14,16,18-nonaene-3,8-dione|O=C1c2[nH]ccc(=O)c2-c2nc3ccccc3c3ccnc1c23|23|299.28900000000004|2.6827000000000005|75.71000000000001|4|1|0.0|0|5|4|23|0|0.4460141609750127|0.5524129373417979|2.790711529575441|0.6429223001678261|1|0|False|1|1
72474|1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid|Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1|26|359.4010000000001|2.28022|74.57|5|2|0.4736842105263157|3|4|2|26|2|0.8795000805170116|0.7608156618893824|3.2451054747925543|-0.4454052895002538|1|0|False|1|1
72486|2,8-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene|c1ccc2c(c1)-c1nccc3ccnc-2c13|16|204.232|3.277200000000001|25.78|2|0|0.0|0|4|3|16|0|0.4390026254342808|0.2654041817806892|2.223410013809872|0.2891177315190875|1|0|False|1|1
72488|2-phenylquinoline-4-carbohydrazide|NNC(=O)c1cc(-c2ccccc2)nc2ccccc12|20|263.3|2.505300000000001|68.00999999999999|3|2|0.0|2|3|3|20|0|0.4238474775207388|0.5810412127962568|1.7178709678052293|-1.406241406308515|1|0|False|1|1
72489|N'-(pyridine-4-carbonyl)pyridine-4-carbohydrazide|O=C(NNC(=O)c1ccncc1)c1ccncc1|18|242.238|0.5513999999999997|83.98|4|2|0.0|2|2|2|18|0|0.7531629089249572|0.5804732196273883|1.877934360903156|-1.116692811603|1|0|False|1|1
72497|N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]pyridine-4-carboxamide|C=C(C)C1CC=C(C)C(=NNC(=O)c2ccncc2)C1|20|269.348|3.099800000000002|54.35|3|1|0.3125|3|2|1|20|2|0.6768454794257951|0.3886639161024765|3.151613097080027|-0.2830015953822899|1|0|False|1|1
72498|N',N'-bis[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]pyridine-4-carbohydrazide|O=C(NN(Cn1c(=S)sc2ccccc21)Cn1c(=S)sc2ccccc21)c1ccncc1|32|495.6800000000002|5.835180000000005|55.09|9|1|0.0909090909090909|6|5|5|32|0|0.2370804941599484|0.435527492820456|3.03910119649023|-1.1419575708457312|0|1|False|1|1
72499|3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)naphthalene-1,2,4-trione|CC(C)(C)C1=CC(=C2C(=O)C(=O)c3ccccc3C2=O)C=C(C(C)(C)C)C1=O|28|376.45200000000017|4.459000000000003|68.28|4|0|0.3333333333333333|0|3|1|28|0|0.380819342360964|0.3635538802478651|2.722666796221913|0.2506425535960429|1|0|True|1|1
72501|(1R,2S,3R,5R)-3-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol|Nc1nccc2c1ncn2C1CC(CO)C(O)C1O|19|264.285|-0.7114000000000003|117.42|7|4|0.5|2|3|2|19|8|0.5688771933829593|0.3295503639050713|3.8618982673801945|1.0961918899875471|1|0|False|1|1
72506|(3aR,9R,9aS)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one|COc1cc(C2c3cc(O)c(OC)cc3CC3C(=O)OCC32)ccc1O|26|356.3740000000001|2.5922000000000005|85.22|6|2|0.35|3|4|2|26|6|0.8225386620831586|0.7093089190298126|3.5740067588050124|1.7159480946328267|1|0|False|1|1
72509|6-[[2-methoxy-5-(trifluoromethyl)anilino]methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine|COc1ccc(C(F)(F)F)cc1NCc1cnc2nc(N)nc(N)c2c1C|27|378.3580000000002|3.1371199999999995|111.97|7|3|0.2352941176470588|4|3|3|27|0|0.6392746426652282|0.6458723402218698|2.605681263293324|-1.1466339799237522|1|0|False|1|1
72512|9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole|COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1|21|276.339|4.494740000000003|37.91|2|1|0.1666666666666666|1|4|4|21|0|0.5557652944545107|0.3479076122476375|2.3624928512014005|0.2663192980948238|1|0|False|1|1
72521|5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione|CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O|21|288.29900000000004|2.1204000000000005|94.83|5|3|0.25|3|2|1|21|2|0.5847074834650013|0.445569364954699|3.4095340539888905|2.1463185917113905|1|0|True|1|1
72537|5,6-dihydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one|COc1cc(O)c2c(O)c3c(=O)cc(C)oc3cc2c1|20|272.256|2.6744200000000014|79.89999999999999|5|2|0.1333333333333333|1|3|3|20|0|0.6656139236614426|0.6627020967723657|2.564974536650178|1.624109291600785|1|0|False|1|1
72543|(6S)-3-[[4-(3,7-dimethylocta-2,6-dienoxy)phenyl]methylidene]-1,4-dihydroxy-6-methylpiperazine-2,5-dione|CC(C)=CCCC(C)=CCOc1ccc(C=C2C(=O)N(O)C(C)C(=O)N2O)cc1|29|400.4750000000001|3.936700000000002|90.31|5|2|0.3636363636363636|7|2|1|29|2|0.411049970122379|0.6063116886128345|3.626337417951782|0.9086942151232622|1|0|False|1|1
72548|N-(2-hydroxyethyl)-N'-[(5-nitrofuran-2-yl)methylideneamino]oxamide|O=C(NCCO)C(=O)NN=Cc1ccc([N+](=O)[O-])o1|19|270.201|-1.2535999999999998|147.07|7|3|0.2222222222222222|5|1|1|19|0|0.2632780525178105|0.3226040911014075|2.5497249790274754|-1.9309859718291056|1|0|False|1|1
72550|4-[[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxamide|CCCCN(C)N=Nc1nc[nH]c1C(N)=O|16|224.268|1.2392|99.73|4|2|0.5555555555555556|6|1|1|16|0|0.5611630917534902|0.4710694819178623|3.354782391432248|-0.7620380579779873|1|0|True|1|1
72552|2-[(2-carbamoylphenyl)disulfanyl]benzamide|NC(=O)c1ccccc1SSc1ccccc1C(N)=O|20|304.3960000000001|2.6838|86.18|4|2|0.0|5|2|2|20|0|0.8315049019645989|0.7507180136118223|2.252998212973856|-0.549369829942425|1|0|False|1|1
72553|N-(hydroxymethyl)-2-[[2-(hydroxymethylcarbamoyl)phenyl]disulfanyl]benzamide|O=C(NCO)c1ccccc1SSc1ccccc1C(=O)NCO|24|364.4480000000001|1.8452|98.66|6|4|0.125|7|2|2|24|0|0.4420557391131908|0.5305619743660334|2.5617762429040454|-0.4641995797142082|1|0|False|1|1
72554|N-(2-hydroxyethyl)-2-[[2-(2-hydroxyethylcarbamoyl)phenyl]disulfanyl]benzamide|O=C(NCCO)c1ccccc1SSc1ccccc1C(=O)NCCO|26|392.5020000000002|1.9302|98.66|6|4|0.2222222222222222|9|2|2|26|0|0.4869450910512165|0.4670237772478847|2.323239884474056|-0.5699052198893462|1|0|False|1|1
72555|N-(2-hydroxypropyl)-2-[[2-(2-hydroxypropylcarbamoyl)phenyl]disulfanyl]benzamide|CC(O)CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(C)O|28|420.55600000000015|2.7072000000000007|98.66|6|4|0.3|9|2|2|28|4|0.4657869432707204|0.4803030862846185|3.130605021611782|-0.491237324532475|1|0|False|1|1
72556|5-chloro-2-[[4-chloro-2-(2-hydroxyethylcarbamoyl)phenyl]disulfanyl]-N-(2-hydroxyethyl)benzamide|O=C(NCCO)c1cc(Cl)ccc1SSc1ccc(Cl)cc1C(=O)NCCO|28|461.3920000000002|3.237000000000001|98.66|6|4|0.2222222222222222|9|2|2|28|0|0.4283540169906365|0.4902934785758858|2.5534892014673964|-0.654010439691857|1|0|False|1|1
72557|[2-[[2-(4-benzylpiperazine-1-carbonyl)phenyl]disulfanyl]phenyl]-(4-benzylpiperazin-1-yl)methanone;dihydrochloride|O=C(c1ccccc1SSc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1|44|622.8600000000002|6.402000000000008|47.10000000000001|6|0|0.2777777777777778|9|6|4|44|0|0.2014652355930546|0.4968913308650006|2.33890800621032|-0.748134569671841|0|1|False|1|1
72558|[2-[[2-(4-benzylpiperazine-1-carbonyl)phenyl]disulfanyl]phenyl]-(4-benzylpiperazin-1-yl)methanone|O=C(c1ccccc1SSc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1|44|622.8600000000002|6.402000000000008|47.10000000000001|6|0|0.2777777777777778|9|6|4|44|0|0.2014652355930546|0.4968913308650006|2.33890800621032|-0.748134569671841|0|1|False|1|1
72559|[2-[[2-(morpholine-4-carbonyl)phenyl]disulfanyl]phenyl]-morpholin-4-ylmethanone|O=C(c1ccccc1SSc1ccccc1C(=O)N1CCOCC1)N1CCOCC1|30|444.5780000000004|3.4308000000000023|59.08|6|0|0.3636363636363636|5|4|2|30|0|0.658870168746848|0.6618627495795231|2.405181375395532|-0.8891414344613332|1|0|False|1|1
72560|2-(hydroxymethyl)-1,1-dioxo-1,2-benzothiazol-3-one|O=C1c2ccccc2S(=O)(=O)N1CO|14|213.214|-0.2190999999999999|74.68|4|1|0.125|1|2|1|14|0|0.6995035991193055|0.3611226704165096|2.525851840752868|-1.2581775094499998|1|0|False|1|1
72561|N-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine|O=[N+]([O-])c1ccc(-c2nc(C=NN3CCS(=O)(=O)CC3)cs2)o1|23|356.3850000000001|1.3756|118.90999999999998|9|0|0.3333333333333333|4|3|2|23|0|0.4609118194423031|0.3904357766329414|3.280083441612886|-2.000487598143144|1|0|False|1|1
72563|6-chloro-1-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]-4-(hydroxymethyl)thioxanthen-9-one|CCN(CCO)CCNc1ccc(CO)c2sc3cc(Cl)ccc3c(=O)c12|27|406.9350000000001|3.286500000000002|72.80000000000001|6|3|0.35|8|3|3|27|0|0.5005101198425448|0.7785910402138487|2.7087089577894385|-1.1611771279246703|1|0|False|1|1
72564|5-methoxy-6-[1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole|COc1ccc(C(C)c2cc3c(cc2OC)OCO3)cc1|21|286.327|3.5843000000000016|36.92|4|0|0.2941176470588235|4|3|2|21|2|0.8604874293759541|0.5220657521125946|2.5048105375053726|0.1553889665686428|1|0|False|1|1
72565|6-methyl-5-phenylpyrimidine-2,4-diamine|Cc1nc(N)nc(N)c1-c1ccccc1|15|200.24500000000003|1.6164200000000002|77.82|4|2|0.0909090909090909|1|2|2|15|0|0.7327549625112604|0.5313497846677177|1.963903448474248|-0.5270992871178799|1|0|False|1|1
72566|N-[6-(4-benzylpiperazin-1-yl)hexyl]-6-methoxyquinolin-8-amine;oxalic acid|COc1cc(NCCCCCCN2CCN(Cc3ccccc3)CC2)c2ncccc2c1|32|432.61200000000014|5.033500000000005|40.63|5|1|0.4444444444444444|11|4|3|32|0|0.4303098302321098|0.6333468252011826|2.1751912160801474|-1.13896030082495|0|1|False|1|1
72567|N-[6-(4-benzylpiperazin-1-yl)hexyl]-6-methoxyquinolin-8-amine|COc1cc(NCCCCCCN2CCN(Cc3ccccc3)CC2)c2ncccc2c1|32|432.61200000000014|5.033500000000005|40.63|5|1|0.4444444444444444|11|4|3|32|0|0.4303098302321098|0.6333468252011826|2.1751912160801474|-1.13896030082495|0|1|False|1|1
72568|1-N,1-N-diethyl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;hydroiodide|CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12|23|315.461|4.165800000000003|37.39|4|1|0.5263157894736842|9|2|2|23|2|0.7535438442554176|0.5720332917683622|2.708600477029288|-1.0154322331706|1|0|False|1|1
72571|2-[4-[4-(2-carboxyanilino)-3-methoxyphenyl]-2-methoxyanilino]benzoic acid|COc1cc(-c2ccc(Nc3ccccc3C(=O)O)c(OC)c2)ccc1Nc1ccccc1C(=O)O|36|484.5080000000002|6.254400000000004|117.12000000000002|6|4|0.0714285714285714|9|4|4|36|0|0.2200883826183025|0.4607604879466647|2.18421437563568|-0.3374408881527861|0|1|False|1|1
72572|N-(6-methoxyquinolin-8-yl)-N'-pentan-3-ylethane-1,2-diamine;hydrobromide|CCC(CC)NCCNc1cc(OC)cc2cccnc12|21|287.40700000000004|3.4335000000000013|46.18|4|2|0.4705882352941176|8|2|2|21|0|0.7301930383878954|0.6666287396143356|2.293029005047554|-0.8762189799228333|1|0|False|1|1
72573|N-(6-methoxyquinolin-8-yl)-N'-pentan-3-ylethane-1,2-diamine|CCC(CC)NCCNc1cc(OC)cc2cccnc12|21|287.40700000000004|3.4335000000000013|46.18|4|2|0.4705882352941176|8|2|2|21|0|0.7301930383878954|0.6666287396143356|2.293029005047554|-0.8762189799228333|1|0|False|1|1
72574|7-oxobenzo[e]perimidine-4-carboxylic acid|O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O|21|276.25100000000003|2.5394000000000005|80.15|4|1|0.0|1|4|3|21|0|0.5775330259515419|0.6328412178423481|2.31732208197063|0.1091264326376285|1|0|False|1|1
72579|5-methyl-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic acid|Cc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(S(=O)(=O)O)c1|32|446.48400000000015|4.048620000000002|105.47|6|2|0.0833333333333333|3|5|4|32|0|0.4052519044143554|0.7156844257713005|2.554881707823768|-0.5303584695843094|1|1|True|1|1
72595|2,4,6-triphenyl-1,3,5,2,4,6-trioxatriborinane|c1ccc(B2OB(c3ccccc3)OB(c3ccccc3)O2)cc1|24|311.75100000000003|1.2359999999999995|27.69|3|0|0.0|3|4|3|24|0|0.6812042296184619|0.4364988377830386|2.739059137589125|-0.0585240238707124|1|0|False|1|1
72600|2-(morpholine-4-carbothioyldisulfanyl)benzoic acid|O=C(O)c1ccccc1SSC(=S)N1CCOCC1|19|315.44100000000014|2.7422000000000013|49.77|5|1|0.3333333333333333|3|2|1|19|0|0.6796003519741383|0.4799169954761565|2.587007917883492|-1.1270688495017265|1|0|False|1|1
72608|4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)naphthalene-1,2-dione|CC(=CCC1=C(O)c2ccccc2C(=O)C1=O)CO|19|258.273|2.0498|74.6|4|2|0.2|3|2|1|19|0|0.6424254883662364|0.4667785363263257|2.6572962808026226|1.583158135233326|1|0|True|1|1
72615|6-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one|COc1cc2c(cc1OC)C(C1OC(=O)c3c1ccc1c3OCO1)N(C)CC2|28|383.4000000000002|2.873200000000001|66.46000000000001|7|0|0.3809523809523809|3|5|2|28|4|0.7552624658661525|0.5329507454192836|3.448276974274504|1.3493487331931109|1|0|False|1|1
72616|6,7-dimethoxy-12-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.04,9.015,19]henicosa-1(14),4,6,8,15(19),20-hexaen-3-one|COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3|27|369.4170000000002|2.845800000000001|57.23|6|0|0.3809523809523809|2|4|2|27|0|0.8114125472096223|0.5354706913006241|3.0303818799102284|0.7573812124764112|1|0|False|1|1
72617|3,6-diphenylfuro[3,2-b]furan-2,5-dione|O=C1OC2=C(c3ccccc3)C(=O)OC2=C1c1ccccc1|22|290.27399999999994|2.922600000000001|52.60000000000001|4|0|0.0|2|4|2|22|0|0.7979698125815964|0.5018255677740665|2.360325444245301|0.4251028526931364|1|0|False|1|1
72619|24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;nitrate|C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3|25|332.3350000000001|3.428100000000001|40.8|4|0|0.15|0|6|4|25|0|0.3653699108271046|0.429124938274387|2.8985067455321527|1.0589411246554556|1|0|False|1|1
72626|2-amino-9-(hydroxymethyl)-3-oxophenoxazine-1-carboxylic acid|Nc1c(C(=O)O)c2nc3c(CO)cccc3oc-2cc1=O|21|286.243|1.0655|126.65|6|3|0.0714285714285714|2|3|1|21|0|0.4745767539156081|0.3517285555843911|2.791593753058164|0.6788091082015046|1|0|False|1|1
72631|6,9-dihydroxy-7-methoxy-3-methylbenzo[g]isoquinoline-5,10-dione|COc1cc(O)c2c(c1O)C(=O)c1cc(C)ncc1C2=O|21|285.25500000000005|1.5852199999999994|96.72|6|2|0.1333333333333333|1|3|2|21|0|0.6588926367022973|0.5516866079548526|2.4805869402702267|0.9982945431064808|1|0|True|1|1
72639|4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;hydrochloride|Cc1c(N)c(=O)n(-c2ccccc2)n1C|15|203.245|1.0666200000000003|52.95|4|1|0.1818181818181818|1|2|2|15|0|0.7532469796693759|0.4947029650668055|2.061118484657575|-1.0611313512062333|1|0|False|1|1
72642|5-chloro-2-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid|CC1=NN(c2ccc(Cl)cc2S(=O)(=O)O)C(=O)C1N=Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1|37|563.0130000000003|4.537820000000004|155.13|9|1|0.1304347826086956|7|4|3|37|2|0.2515932182580406|0.5157495231559733|3.363060196534532|-0.9634274184301216|0|1|True|1|1
72644|dimethyl-[3-[[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium;chloride|Cc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1|20|328.508|2.572820000000001|54.88|5|1|0.4615384615384615|6|2|2|20|0|0.6548517496169566|0.7644702204271482|2.9089251360507777|-1.1908308499041906|1|0|False|1|1
72645|dimethyl-[3-[[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium|Cc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1|20|328.508|2.572820000000001|54.88|5|1|0.4615384615384615|6|2|2|20|0|0.6548517496169566|0.7644702204271482|2.9089251360507777|-1.1908308499041906|1|0|False|1|1
72652|6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one|O=c1cc(C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3|22|309.2870000000001|3.510600000000003|33.45|3|0|0.4375|0|4|2|22|0|0.6983236012328107|0.3522980485237222|2.632591843539114|-0.7598869661167318|1|0|False|1|1
72654|4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonitrile|N#Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3|20|266.29999999999995|2.36348|57.24|4|0|0.375|0|4|2|20|0|0.6868033411586731|0.4422505141370248|2.724116325895416|-0.6766287494657799|1|0|False|1|1
72655|5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one|CC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3|21|283.327|2.694400000000001|50.52|4|0|0.4117647058823529|1|4|2|21|0|0.5962035038954987|0.4584643684789463|2.560545928124476|-0.4047562582081476|1|0|False|1|1
72665|3-hydroxy-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalene-1-sulfonic acid|CC1=NN(c2ccccc2)C(=O)C1N=Nc1c(O)cc(S(=O)(=O)O)c2ccccc12|30|424.4380000000001|3.667100000000002|131.98999999999998|7|2|0.1|4|4|3|30|2|0.4871049526736046|0.7016661858953755|3.2656946860751326|-0.5715998422485599|1|0|True|1|1
72666|N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide|Cc1c(NC=O)c(=O)n(-c2ccccc2)n1C|17|231.255|1.05272|56.03|4|1|0.1666666666666666|3|2|2|17|0|0.8027023273068074|0.5977044943558463|2.243985076112242|-1.245790242365694|1|0|False|1|1
72671|5-nitro-2-pyrimidin-2-ylsulfanylpyridine-3-carboxamide|NC(=O)c1cc([N+](=O)[O-])cnc1Sc1ncccn1|19|277.265|1.0299|124.9|7|1|0.0|4|2|2|19|0|0.5021692908291667|0.5446352958698985|2.56031251391639|-1.9088149244580792|1|0|False|1|1
72673|5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonic acid|CC1=NN(c2ccccc2)C(=O)C1N=Nc1cc(Cl)cc(S(=O)(=O)O)c1O|27|408.8230000000001|3.1673000000000022|131.99|7|2|0.125|4|3|2|27|2|0.591843929383937|0.6307428338766924|3.344626537954886|-1.0383137865937555|1|0|True|1|1
72683|N-benzyl-1-phenylmethanamine;dibenzylcarbamodithioic acid|S=C(S)N(Cc1ccccc1)Cc1ccccc1|18|273.42600000000004|3.903500000000003|3.24|1|1|0.1333333333333333|4|2|2|18|0|0.6645105384969676|0.4150810848002639|1.8249009289504947|-0.8670953792475612|1|0|False|1|1
72684|dibenzylcarbamodithioic acid|S=C(S)N(Cc1ccccc1)Cc1ccccc1|18|273.42600000000004|3.903500000000003|3.24|1|1|0.1333333333333333|4|2|2|18|0|0.6645105384969676|0.4150810848002639|1.8249009289504947|-0.8670953792475612|1|0|False|1|1
72686|2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol|COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O|23|316.353|3.5970000000000035|57.150000000000006|5|1|0.2222222222222222|6|2|2|23|0|0.8252975349299134|0.7674194330906268|2.007431119127681|0.566834014109974|1|0|False|1|1
72688|5-oxo-1-phenyl-4H-pyrazole-3-carbohydrazide|NNC(=O)C1=NN(c2ccccc2)C(=O)C1|16|218.216|-0.2308000000000005|87.78999999999999|4|2|0.1|2|2|1|16|0|0.4080191892013654|0.3921057316356428|2.467656167656024|-1.3736186886743436|1|0|True|1|1
72691|N-[(4-chlorophenyl)methylideneamino]-5-nitropyridin-2-amine|O=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)cc2)nc1|19|276.683|3.089200000000001|80.42|5|1|0.0|4|2|2|19|0|0.5284778037570008|0.7330310433210256|2.12891304608862|-2.2710169910315265|1|0|False|1|1
72693|disodium;7-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate|Cc1cc(NC(=O)c2ccc(N)cc2)ccc1N=Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1|37|538.5630000000002|4.2063200000000025|194.24|10|2|0.0416666666666666|6|4|4|37|0|0.2067984674307431|0.3665784358835203|3.1725716052531814|-1.191993896405346|0|1|True|1|1
72694|7-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid|Cc1cc(NC(=O)c2ccc(N)cc2)ccc1N=Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1|37|540.5790000000003|4.891520000000003|188.58|8|4|0.0416666666666666|6|4|4|37|0|0.1509222741429468|0.334139539156955|2.733072962719243|-1.1332386786667783|0|1|True|1|1
72699|3-hydroxynaphthalene-2-carbohydrazide|NNC(=O)c1cc2ccccc2cc1O|15|202.213|1.1488999999999996|75.35|3|3|0.0|1|2|2|15|0|0.3686187697723664|0.4111692641855173|1.8711572946280928|-0.6460105201815335|1|0|False|1|1
72701|N'-(2,4-dichlorobenzoyl)naphthalene-1-carbohydrazide|O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl|24|359.2120000000001|4.221400000000002|58.2|2|2|0.0|2|3|3|24|0|0.6733534224349899|0.5155364736227395|1.7948723967501987|-1.469517555904596|1|0|False|1|1
72703|17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;chloride|COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2|24|322.3400000000001|2.793300000000001|51.80000000000001|4|1|0.2105263157894736|1|5|3|24|0|0.7000964278997479|0.6307538534744196|2.852275880913096|1.4543333866138797|1|0|False|1|1
72704|17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol|COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2|24|322.3400000000001|2.793300000000001|51.80000000000001|4|1|0.2105263157894736|1|5|3|24|0|0.7000964278997479|0.6307538534744196|2.852275880913096|1.4543333866138797|1|0|False|1|1
72705|4-[(2,6-diaminopyridin-3-yl)diazenyl]phenol|Nc1ccc(N=Nc2ccc(O)cc2)c(N)n1|17|229.243|2.3669999999999995|109.88|6|3|0.0|2|2|2|17|0|0.6862192449950172|0.4978135187890559|2.630656966455941|-0.1693177935314352|1|0|True|1|1
72710|N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(1H-indol-3-yl)acetamide|O=C(Cc1c[nH]c2ccccc12)N=Nc1c(O)[nH]c2ccccc12|24|318.336|4.2078000000000015|93.6|3|3|0.0555555555555555|3|4|4|24|0|0.4935419427464436|0.5346632092052501|2.7639730237702373|-0.4258758252099052|1|0|True|1|1
72712|4-(hydroxymethyl)-1-[2-(2-methylpiperidin-1-yl)ethylamino]thioxanthen-9-one|CC1CCCCN1CCNc1ccc(CO)c2sc3ccccc3c(=O)c12|27|382.52900000000017|4.193300000000003|52.57|5|2|0.4090909090909091|5|4|3|27|2|0.6497705465056066|0.8859364350063802|2.9900112812780897|-1.027418425744615|1|0|False|1|1
72713|1-[2-(ethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one|CCNCCNc1ccc(CO)c2sc3ccccc3c(=O)c12|23|328.43700000000007|2.928400000000001|61.36|5|3|0.2777777777777778|6|3|3|23|0|0.4808704897879277|0.7908445799952804|2.4939390736731344|-0.6734339198491869|1|0|False|1|1
72714|1-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethylamino]-4-(hydroxymethyl)thioxanthen-9-one|CCN(CCNc1ccc(CO)c2sc3ccccc3c(=O)c12)CC(C)(C)O|28|400.5440000000002|3.411700000000003|72.8|6|3|0.4090909090909091|8|3|3|28|0|0.5055419245324992|0.7760706572015722|2.7780028109348525|-0.7900450672137538|1|0|False|1|1
72718|4-phenylbenzohydrazide|NNC(=O)c1ccc(-c2ccccc2)cc1|16|212.252|1.9571|55.12|2|2|0.0|2|2|2|16|0|0.4539378209062745|0.3915521435019919|1.4297876057831154|-0.931870660466656|1|0|False|1|1
72721|2,6,7-trihydroxy-9-methylxanthen-3-one|Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12|19|258.229|2.3230200000000005|90.9|5|3|0.0714285714285714|0|3|1|19|0|0.4249423662216752|0.3596819290911828|2.6251172867197834|1.1694300282873735|1|0|True|1|1
72722|2,6,7-trihydroxy-9-(2-hydroxyphenyl)xanthen-3-one|O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O|25|336.2990000000001|3.3872000000000013|111.13|6|4|0.0|1|4|2|25|0|0.3131260583698143|0.4061079847955966|2.579303983429389|1.0017407864495955|1|0|True|1|1
72725|2-aminophenoxazin-3-one|Nc1cc2nc3ccccc3oc-2cc1=O|16|212.208|1.875|69.12|4|1|0.0|0|3|1|16|0|0.4559296619122436|0.3602854135550608|2.2643013181576954|-0.3135952147661874|1|0|False|1|1
72727|1-[[5-(4-fluorophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione|O=C1CN(N=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N1|21|287.25|1.9714|74.91|4|1|0.0714285714285714|3|3|2|21|0|0.6924295295358819|0.6707809564014576|2.493879005047555|-1.2605427979445858|1|0|False|1|1
72728|1-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]imidazolidine-2,4-dione|O=C1CN(N=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1|24|337.257|2.8511000000000006|74.91|4|1|0.1333333333333333|3|3|2|24|0|0.6911812500517297|0.7141541459751933|2.631182976205862|-1.3395982502875958|1|0|False|1|1
72729|5,5,7,7-tetramethyl-3-(3-nitrophenyl)-4-oxidofuro[3,4-e][1,2,4]triazin-4-ium|CC1(C)OC(C)(C)c2c1nnc(-c1cccc([N+](=O)[O-])c1)[n+]2[O-]|23|316.31700000000006|2.1856|105.09|6|0|0.4|2|3|2|23|0|0.3637679137442078|0.5035755498142847|3.3151353064725937|-0.3729244916691652|1|0|False|1|1
72731|N-(4-benzamido-9,10-dioxoanthracen-1-yl)benzamide|O=C(Nc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O)c1ccccc1|34|446.46200000000016|4.966600000000003|92.34|4|2|0.0|4|5|4|34|0|0.4078664766161047|0.798102383915882|1.8818711985949768|-0.3898376098474999|1|1|True|1|1
72732|2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione|CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O|18|242.274|2.9087000000000014|43.370000000000005|3|0|0.3333333333333333|0|3|1|18|0|0.70217981293904|0.2470540285509166|2.537765579838068|1.5465211453184002|1|0|True|1|1
72734|2,2-dimethylbenzo[g]chromene-5,10-dione|CC1(C)C=CC2=C(O1)C(=O)c1ccccc1C2=O|18|240.258|2.684700000000001|43.370000000000005|3|0|0.2|0|3|1|18|0|0.6998586954062278|0.2460225473133017|2.621947425991914|1.9505090136208445|1|0|True|1|1
72735|1-[2-(diethylamino)ethylamino]thioxanthen-9-one|CCN(CC)CCNc1cccc2sc3ccccc3c(=O)c12|23|326.46500000000015|4.168400000000003|32.34|4|1|0.3157894736842105|6|3|3|23|0|0.6901378859530376|0.7149896432294313|2.281102710036772|-1.2294162611135475|1|0|False|1|1
72736|1,4-bis[4-(dimethylamino)butylamino]-5,8-dihydroxyanthracene-9,10-dione|CN(C)CCCCNc1ccc(NCCCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O|34|468.5980000000003|3.3806000000000025|105.14|8|4|0.4615384615384615|12|3|2|34|0|0.2368798470213734|0.3255094914505776|2.7312265916046865|-0.0217523655937882|1|0|True|1|1
72737|1,4-bis(2-morpholin-4-ylethylamino)anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(NCCN3CCOCC3)ccc(NCCN3CCOCC3)c21|34|464.5660000000004|1.9502000000000004|83.14|8|2|0.4615384615384615|8|5|2|34|0|0.5236062892855158|0.6151669444454763|2.520775246269171|-0.6563046520656471|1|0|True|1|1
72738|1-[3-(dimethylamino)propylamino]-4-hydroxyanthracene-9,10-dione;hydrochloride|CN(C)CCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O|24|324.38000000000005|2.5312|69.64|5|2|0.2631578947368421|5|3|2|24|0|0.5574107872365984|0.7943327499235723|2.203371954391855|-0.1129002822171167|1|0|True|1|1
72739|1-[3-(dimethylamino)propylamino]-4-hydroxyanthracene-9,10-dione|CN(C)CCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O|24|324.38000000000005|2.5312|69.64|5|2|0.2631578947368421|5|3|2|24|0|0.5574107872365984|0.7943327499235723|2.203371954391855|-0.1129002822171167|1|0|True|1|1
72740|5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol|C=Cc1c(C)c(O)cc2c1-c1ccc(O)c(C)c1CC2|20|266.34|4.123240000000003|40.46|2|2|0.2222222222222222|1|3|2|20|0|0.8146409905808027|0.363687402827186|2.9323482429438847|1.846249160396005|1|0|False|1|1
72741|1,5-dihydroxy-4,8-bis(4-methylanilino)anthracene-9,10-dione|Cc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(C)cc4)c2C3=O)cc1|34|450.49400000000014|5.977240000000005|98.66|6|4|0.0714285714285714|4|5|4|34|0|0.25161394925488|0.5381095180230381|2.2883036115255404|-0.0342367719781117|0|1|True|1|1
72742|1,3,4,5-tetrahydroxy-2-methoxy-7-methylanthracene-9,10-dione|COc1c(O)c(O)c2c(c1O)C(=O)c1cc(C)cc(O)c1C2=O|23|316.26500000000004|1.6014199999999998|124.29000000000002|7|4|0.125|1|3|2|23|0|0.3968109208567424|0.3356030576804829|2.620460075622004|1.4799371135051391|1|0|True|1|1
72744|1-amino-4-(4-ethenylsulfonylanilino)-9,10-dioxoanthracene-2-sulfonic acid|C=CS(=O)(=O)c1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1|33|484.5110000000003|2.951700000000001|160.7|8|3|0.0|5|4|3|33|0|0.2855953487553414|0.5324026537892801|2.701305660782735|-0.2658765060213726|1|0|True|1|1
72746|N-(9,10-dioxoanthracen-1-yl)-7-oxobenzo[e]perimidine-4-carboxamide|O=C1c2ccccc2C(=O)c2c(NC(=O)c3ccc4c5c(ncnc35)-c3ccccc3C4=O)cccc21|37|481.4670000000002|4.868900000000004|106.09|6|1|0.0|2|7|5|37|0|0.3777172942371228|0.5421310969569431|2.585839503929545|-0.3565841640173513|1|1|True|1|1
72747|1-hydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(O)c21|24|326.352|1.1613999999999995|98.66|6|4|0.2222222222222222|6|3|2|24|0|0.4007622644439527|0.5062164369699066|2.299157464623504|0.2366208614127|1|0|True|1|1
72748|1-[2-(diethylamino)ethylamino]-4-methoxythioxanthen-9-one|CCN(CC)CCNc1ccc(OC)c2sc3ccccc3c(=O)c12|25|356.4910000000001|4.177000000000002|41.57|5|1|0.35|7|3|3|25|0|0.6450600703952255|0.8113188752806091|2.354136826642515|-1.197432981129892|1|0|True|1|1
72749|6,7-dichloro-1,4-bis(4-methylanilino)anthracene-9,10-dione|Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cc(Cl)c(Cl)cc2C3=O)cc1|34|487.3860000000003|7.872840000000004|58.2|4|2|0.0714285714285714|4|5|4|34|0|0.2708700097244748|0.7694737267780555|2.2719101400246213|-0.4336406353994911|0|1|True|1|1
72752|4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid|Nc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O|23|335.29300000000006|0.7021000000000003|154.99|7|4|0.0|1|3|2|23|0|0.2191205856479783|0.3081515551879725|2.622484791889345|0.3393504752945783|1|0|True|1|1
72753|2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid|O=C(O)c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c(O)ccc12|27|490.1030000000001|5.4936000000000025|87.74|4|2|0.0|2|4|2|27|0|0.3631224966873879|0.7296586183826611|2.7591001156841752|0.5309489995523853|0|1|False|1|1
72754|N-(3-chloro-1,4-dioxonaphthalen-2-yl)acetamide|CC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O|17|249.653|1.6521|63.24|3|1|0.0833333333333333|1|2|1|17|0|0.8231969423921793|0.3315166572874597|2.1603866487301886|-0.3115098601652235|1|0|True|1|1
72755|1,3,6,8-tetranitro-9H-carbazole|O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH]c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3c2c1|25|347.19900000000007|2.953900000000001|188.35|8|1|0.0|4|3|3|25|0|0.5498071304139085|0.4759335568164234|2.735047949499588|-0.444352837548352|0|0|False|1|1
72759|furo[3,4-b]quinoxaline-1,3-dione|O=C1OC(=O)c2nc3ccccc3nc21|15|200.153|0.9404|69.15|5|0|0.0|0|3|2|15|0|0.4672132887190051|0.4290459747216891|2.406141705565993|-0.10149501263|1|0|False|1|1
72762|2-(2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide|Cc1oc(-c2ccccc2F)nc1C(N)=O|16|220.20299999999995|1.88802|69.12|3|1|0.0909090909090909|2|2|2|16|0|0.8396238101253249|0.4948217965799419|2.065126447376304|-1.7789083173197688|1|0|False|1|1
72763|4-methyl-2-phenyl-1,3-oxazole-5-carboxamide|Cc1nc(-c2ccccc2)oc1C(N)=O|15|202.213|1.7489199999999998|69.12|3|1|0.0909090909090909|2|2|2|15|0|0.8060110564871165|0.4847855890599032|2.067930921001718|-1.0679378797420866|1|0|False|1|1
72764|2-(3-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide|Cc1oc(-c2cccc(F)c2)nc1C(N)=O|16|220.20299999999995|1.88802|69.12|3|1|0.0909090909090909|2|2|2|16|0|0.8396238101253249|0.4948217965799419|2.066907566257424|-1.9082478925457065|1|0|False|1|1
72767|2-chloro-4-[4-(dimethylamino)phenyl]iminocyclohexa-2,5-dien-1-one|CN(C)c1ccc(N=C2C=CC(=O)C(Cl)=C2)cc1|18|260.724|3.0867000000000013|32.67|3|0|0.1428571428571428|2|2|1|18|0|0.7657853311530889|0.2628293250982755|2.6417945029149923|-0.6657001899696556|1|0|True|1|1
72768|2-[bis(prop-2-enyl)amino]-N-(2,5-dimethylpyrrol-1-yl)acetamide|C=CCN(CC=C)CC(=O)Nn1c(C)ccc1C|18|247.342|1.84904|37.27|3|1|0.3571428571428571|7|1|1|18|0|0.7466144093127218|0.3697262556721204|2.9053206065256667|-1.5458563022333225|1|0|False|1|1
72769|2,7,9-trimethylacridine-3,6-diamine;hydrochloride|Cc1cc2c(C)c3cc(C)c(N)cc3nc2cc1N|19|251.333|3.47766|64.92999999999999|3|2|0.1875|0|3|3|19|0|0.4746407531454355|0.5132243633041231|2.484424387311501|-0.2915868860727053|1|0|False|1|1
72770|2,7,9-trimethylacridine-3,6-diamine|Cc1cc2c(C)c3cc(C)c(N)cc3nc2cc1N|19|251.333|3.47766|64.92999999999999|3|2|0.1875|0|3|3|19|0|0.4746407531454355|0.5132243633041231|2.484424387311501|-0.2915868860727053|1|0|False|1|1
72772|13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaen-7-amine|Cc1ccc2c(n1)Nc1ncnc(N)c1S2|16|231.284|1.97042|76.72|6|2|0.1|0|3|2|16|0|0.6156709380774528|0.5126843824564932|3.246992956953683|-0.6628749425755125|1|0|False|1|1
72773|6-[2-(diethylamino)ethylamino]-1,2,3,4-tetrahydrobenzo[a]thioxanthen-12-one|CCN(CC)CCNc1cc2c(c3c(=O)c4ccccc4sc13)CCCC2|27|380.5570000000002|5.047200000000005|32.34|4|1|0.4347826086956521|6|4|3|27|0|0.6076525801282432|0.7514670825964549|2.655013535802519|-0.9509294863452852|0|0|False|1|1
72774|5,5-dimethyl-11-oxoisochromeno[4,3-g]chromene-9-carboxylic acid|CC1(C)Oc2cc3oc(C(=O)O)cc(=O)c3cc2-c2ccccc21|24|322.31600000000003|3.785700000000002|76.74000000000001|4|1|0.1578947368421052|1|4|3|24|0|0.7374372959423225|0.6706696776792636|2.542317534185196|0.8117249277973917|1|0|False|1|1
72775|10-chloro-4,6-dioxo-1,9-dihydropyrido[3,2-g]quinoline-2,8-dicarboxylic acid|O=C(O)c1cc(=O)c2cc3c(=O)cc(C(=O)O)[nH]c3c(Cl)c2[nH]1|23|334.671|1.4193999999999998|140.32|4|4|0.0|2|3|3|23|0|0.5222734219304327|0.4471102990046307|2.851791634016017|0.0069951654205304|1|0|False|1|1
72776|4-(2-aminopropyl)-3,5-dichloro-N,N-dimethylaniline;dihydrochloride|CC(N)Cc1c(Cl)cc(N(C)C)cc1Cl|15|247.169|2.9491000000000014|29.26|2|1|0.4545454545454545|3|1|1|15|2|0.8892406471569384|0.2646504909099514|2.8326397400191325|-0.5538233894404734|1|0|False|1|1
72777|4-(2-aminopropyl)-3,5-dichloro-N,N-dimethylaniline|CC(N)Cc1c(Cl)cc(N(C)C)cc1Cl|15|247.169|2.9491000000000014|29.26|2|1|0.4545454545454545|3|1|1|15|2|0.8892406471569384|0.2646504909099514|2.8326397400191325|-0.5538233894404734|1|0|False|1|1
72778|N-[4-(benzenesulfonylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]-2-bromoacetamide|CC1=CC(=NC(=O)CBr)C=CC1=NS(=O)(=O)c1ccccc1|22|381.2510000000001|2.6949000000000014|75.93|3|0|0.1333333333333333|3|2|1|22|0|0.5968528621817626|0.3788916381222479|3.049472663618032|-1.0519900120319912|1|0|True|1|1
72790|5-nitro-1,10-phenanthroline|O=[N+]([O-])c1cc2cccnc2c2ncccc12|17|225.207|2.6912000000000003|68.92|4|0|0.0|1|3|3|17|0|0.3624355213624682|0.5010862317710656|2.192583379328781|-0.9133372026794294|1|0|False|1|1
72792|4,7-dimethyl-1,10-phenanthroline|Cc1ccnc2c1ccc1c(C)ccnc12|16|208.264|3.399840000000002|25.78|2|0|0.1428571428571428|0|3|3|16|0|0.5290239357548239|0.2666496975083876|2.132236100766393|-0.1793648445453562|1|0|False|1|1
72793|7-chloro-1-methyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one|CN1C(=O)C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc21|21|300.74500000000006|2.6641000000000004|46.38|2|0|0.125|1|3|2|21|0|0.6002712301384117|0.3209466048936405|2.57114687988458|-0.4701043582989428|1|0|False|1|1
72794|benzo[d][2]benzoxepine-5,7-dione|O=c1oc(=O)c2ccccc2c2ccccc12|17|224.215|2.3064|47.28|3|0|0.0|0|3|3|17|0|0.5882890989062434|0.382353620318939|1.7418372910696789|0.1427011868141235|1|0|False|1|1
72796|1,6-dimethyl-1,10-phenanthrolin-1-ium;iodide|Cc1cc2ccc[n+](C)c2c2ncccc12|16|209.272|2.5209200000000003|16.77|1|0|0.1428571428571428|0|3|3|16|0|0.4104314654399514|0.201473541553179|2.6959973047797696|-0.3757724955617623|1|0|False|1|1
72797|1,6-dimethyl-1,10-phenanthrolin-1-ium|Cc1cc2ccc[n+](C)c2c2ncccc12|16|209.272|2.5209200000000003|16.77|1|0|0.1428571428571428|0|3|3|16|0|0.4104314654399514|0.201473541553179|2.6959973047797696|-0.3757724955617623|1|0|False|1|1
72802|5-oxo-4-phenyl-1H-1,2,4-benzotriazepine-3-carboxamide|NC(=O)C1=NNc2ccccc2C(=O)N1c1ccccc1|21|280.287|1.5576999999999996|87.79|4|2|0.0|2|3|2|21|0|0.8745854044045906|0.6157444370326961|2.3353197742783234|-0.9732789918947998|1|0|False|1|1
72803|5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxy-2-methylpyridazin-3-one|CCOP(=S)(Oc1cnn(C)c(=O)c1OC)OC(C)C|20|322.3230000000001|1.8537|71.81|8|0|0.6363636363636364|7|1|1|20|2|0.7094235487434238|0.3377760244436998|3.563295499111957|-0.3752811801615997|1|0|False|1|1
72804|3-(4-ethoxyphenyl)-2,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,5]triazepine-1,5-dione|CCOc1ccc(N2CC(=O)N3CCCCN3C(=O)C2)cc1|22|303.362|1.2713|53.09|4|0|0.5|3|3|1|22|0|0.8437102232696925|0.3807154090946057|2.5065431374065383|-0.8737603111403591|1|0|True|1|1
72808|3-[(4-chlorophenyl)methyl]-4,7,8,9-tetrahydro-2H-pyrazolo[1,2-a][1,2,5]triazepine-1,5-dione|O=C1CN(Cc2ccc(Cl)cc2)CC(=O)N2CCCN12|20|293.754|1.1315000000000002|43.86000000000001|3|0|0.4285714285714285|2|3|1|20|0|0.8210089045243982|0.2854324014376786|2.5031255119906284|-0.9732850572449556|1|0|False|1|1
72809|3-(4-methylphenyl)-4,7,8,9-tetrahydro-2H-pyrazolo[1,2-a][1,2,5]triazepine-1,5-dione|Cc1ccc(N2CC(=O)N3CCCN3C(=O)C2)cc1|19|259.309|0.7909199999999996|43.86000000000001|3|0|0.4285714285714285|1|3|1|19|0|0.748739500100179|0.2542886545965996|2.5669566358322093|-0.8487867491585739|1|0|True|1|1
72810|1,10-phenanthroline-5,6-dione|O=C1C(=O)c2cccnc2-c2ncccc21|16|210.192|1.5226|59.92|4|0|0.0|0|3|2|16|0|0.6183684406756955|0.4148921139081723|2.227311017154353|0.0697559636216875|1|0|True|1|1
72811|5-methoxy-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid|COc1cc2cccnc2c2[nH]cc(C(=O)O)c(=O)c12|20|270.244|1.7830999999999997|92.28|4|2|0.0714285714285714|2|3|3|20|0|0.6923556079876075|0.6682366314993959|2.413450410776054|-0.07597495539143|1|0|False|1|1
72812|4,7-diphenyl-1,10-phenanthroline|c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1|26|332.40600000000006|6.117000000000004|25.78|2|0|0.0|2|5|5|26|0|0.3640699025146569|0.2481437649110986|1.856070152744192|-0.1306006694868422|0|0|False|1|1
72813|4,5-dichloro-2-phenylpyridazin-3-one|O=c1c(Cl)c(Cl)cnn1-c1ccccc1|15|241.07700000000008|2.5393|34.89|3|0|0.0|1|2|2|15|0|0.7683879695695836|0.3421758657922131|1.8664100418808385|-1.9875629907129333|1|0|False|1|1
72814|3-(4-chlorophenyl)-5-methyl-1,3,5-thiadiazinane-2-thione|CN1CSC(=S)N(c2ccc(Cl)cc2)C1|15|258.79900000000004|3.024900000000001|6.48|3|0|0.3|1|2|1|15|0|0.7143803091087304|0.1473795765726456|2.7116847671555657|-1.5593255459584607|1|0|False|1|1
72815|5,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one|COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC|31|432.4250000000002|3.5202000000000027|94.82000000000002|9|0|0.3181818181818182|8|3|3|31|0|0.5297263608334195|0.4877299363952259|2.578492662878416|0.8844676369040712|1|0|False|1|1
72816|3,5-bis(2-phenylethyl)-1,3,5-thiadiazinane-2-thione|S=C1SCN(CCc2ccccc2)CN1CCc1ccccc1|23|342.5330000000001|4.022500000000004|6.48|3|0|0.3157894736842105|6|3|2|23|0|0.7312009734797897|0.2886303638011207|2.214521220937636|-0.791313600382152|1|0|False|1|1
72817|7-(ethylamino)-6-methyl-4-(trifluoromethyl)chromen-2-one|CCNc1cc2oc(=O)cc(C(F)(F)F)c2cc1C|19|271.238|3.552020000000001|42.24|3|1|0.3076923076923077|2|2|2|19|0|0.8491908058327373|0.4794796355821761|2.3788914774611687|-0.9404473507538946|1|0|False|1|1
72818|9-ethyl-4-(trifluoromethyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one|CCN1CCCc2cc3c(C(F)(F)F)cc(=O)oc3cc21|21|297.276|3.5843000000000025|33.45|3|0|0.4|1|3|2|21|0|0.7543145114550075|0.3629433128856479|2.5428595355515338|-0.8801170267311|1|0|False|1|1
72819|2,2,6-trimethylpyrano[3,2-c]quinolin-5-one|Cn1c(=O)c2c(c3ccccc31)OC(C)(C)C=C2|18|241.29|2.722700000000001|31.23|3|0|0.2666666666666666|0|3|2|18|0|0.7097968535007733|0.3201983793284372|2.6021363490688376|1.668448125654356|1|0|False|1|1
72820|4-(aminomethyl)-9-methoxyfuro[3,2-g]chromen-7-one;hydrochloride|COc1c2occc2c(CN)c2ccc(=O)oc12|18|245.23399999999995|2.0065|78.60000000000001|5|1|0.1538461538461538|2|3|3|18|0|0.6984513925165537|0.6766523257424761|2.7786299056299235|1.1530822272724666|1|0|False|1|1
72821|4-(aminomethyl)-9-methoxyfuro[3,2-g]chromen-7-one|COc1c2occc2c(CN)c2ccc(=O)oc12|18|245.23399999999995|2.0065|78.60000000000001|5|1|0.1538461538461538|2|3|3|18|0|0.6984513925165537|0.6766523257424761|2.7786299056299235|1.1530822272724666|1|0|False|1|1
72827|4-(hydroxymethyl)-1-(2-piperidin-1-ylethylamino)thioxanthen-9-one|O=c1c2ccccc2sc2c(CO)ccc(NCCN3CCCCC3)c12|26|368.5020000000003|3.804800000000003|52.57|5|2|0.3809523809523809|5|4|3|26|0|0.6727090285337828|0.875000399757638|2.423701756670137|-1.047582681768554|1|0|False|1|1
72828|4-amino-1-[(1R,4R,5S)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one|Nc1ccn(C2C=C(CO)C(O)C2O)c(=O)n1|17|239.231|-1.9793000000000005|121.6|7|4|0.4|2|2|1|17|6|0.4436580287615443|0.220592573241848|3.9621372721742567|1.3778632505736643|1|0|False|1|1
72830|2-(2,5-dioxopyrrolidin-3-yl)isoindole-1,3-dione|O=C1CC(N2C(=O)c3ccccc3C2=O)C(=O)N1|18|244.206|-0.3022999999999999|83.55000000000001|4|1|0.1666666666666666|1|3|1|18|2|0.6871672711051482|0.3714320493215296|2.609181266142043|-0.2575614129181889|1|0|False|1|1
72831|N-[[4-(dimethylamino)phenyl]methylideneamino]-5-nitropyridin-2-amine|CN(C)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1|21|285.307|2.5018|83.66|6|1|0.1428571428571428|5|2|2|21|0|0.5181321430357257|0.7041249282794434|2.26043214715968|-2.137097599340657|1|0|True|1|1
72832|5-nitro-N-[(3-nitrophenyl)methylideneamino]pyridin-2-amine|O=[N+]([O-])c1ccc(NN=Cc2cccc([N+](=O)[O-])c2)nc1|21|287.235|2.3440000000000003|123.56000000000002|7|1|0.0|5|2|2|21|0|0.51098969131368|0.5795758405823883|2.2990535291675016|-2.023752309088838|1|0|False|1|1
72834|N-[(3,4-dichlorophenyl)methylideneamino]-5-nitropyridin-2-amine|O=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)c(Cl)c2)nc1|20|311.128|3.742600000000001|80.42|5|1|0.0|4|2|2|20|0|0.5296200840003004|0.7627725195700943|2.2450045316551748|-2.30797299511455|1|0|False|1|1
72835|N-[(4-methylphenyl)methylideneamino]-5-nitropyridin-2-amine|Cc1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1|19|256.26500000000004|2.7442200000000003|80.42|5|1|0.0769230769230769|4|2|2|19|0|0.517812615432927|0.7152878473543813|2.110823302498876|-2.1236753502397794|1|0|False|1|1
72837|N-(furan-2-ylmethylideneamino)-5-nitropyridin-2-amine|O=[N+]([O-])c1ccc(NN=Cc2ccco2)nc1|17|232.199|2.0288|93.56|6|1|0.0|4|2|2|17|0|0.4941060501939548|0.636909110863656|2.43223487069456|-2.429872050543677|1|0|False|1|1
72838|N-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitropyridin-2-amine|O=[N+]([O-])c1ccc(NN=Cc2ccc3c(c2)OCO3)nc1|21|286.247|2.1645000000000003|98.88|7|1|0.0769230769230769|4|3|2|21|0|0.5250296161312389|0.5957238658209967|2.35180679823797|-1.6084030218178291|1|0|False|1|1
72840|N-(decylideneamino)-5-nitropyridin-2-amine|CCCCCCCCCC=NNc1ccc([N+](=O)[O-])cn1|21|292.38300000000004|4.528200000000004|80.42|5|1|0.6|11|1|1|21|0|0.2810747840846292|0.4072310119955113|2.42986362043217|-1.0595189957614664|1|0|False|1|1
72841|N-(dodecylideneamino)-5-nitropyridin-2-amine|CCCCCCCCCCCC=NNc1ccc([N+](=O)[O-])cn1|23|320.43700000000007|5.308400000000005|80.42|5|1|0.6470588235294118|13|1|1|23|0|0.2310576558818666|0.4171897418729216|2.4280586540927143|-0.9673869091735128|0|0|False|1|1
72843|3-[(4-methylpiperazin-1-yl)methyl]-2-oxido-4-aza-2-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene|CN1CCN(Cc2nc3cccc4c3c([n+]2[O-])-c2ccccc2-4)CC1|25|332.4070000000001|2.263|46.31|4|0|0.3|2|5|3|25|0|0.4172371171277081|0.5546329860304865|2.823447442709835|-0.670548195724756|1|0|False|1|1
72845|6-amino-10,12-dichloro-13H-naphtho[2,3-c]acridine-5,8,14-trione|Nc1cc2c(=O)c3cc(Cl)cc(Cl)c3[nH]c2c2c1C(=O)c1ccccc1C2=O|28|409.2280000000002|4.345700000000003|93.02|4|2|0.0|0|5|4|28|0|0.2939163882942747|0.61316516674519|2.636864349396392|-0.0476694833032678|1|1|True|1|1
72846|3-aminobenzo[g]quinazolin-4-one|Nn1cnc2cc3ccccc3cc2c1=O|16|211.224|1.2634999999999998|60.91|4|1|0.0|0|3|3|16|0|0.4495757065004426|0.5432514607278122|2.231178910130941|-0.8614884002231125|1|0|False|1|1
72848|3,5-dichloro-N-(5-nitro-1,3-thiazol-2-yl)benzamide|O=C(Nc1ncc([N+](=O)[O-])s1)c1cc(Cl)cc(Cl)c1|19|318.1410000000001|3.610400000000001|85.13|5|1|0.0|3|2|2|19|0|0.6917513588156093|0.7259985517910236|2.29864361808073|-2.38865404480821|1|0|False|1|1
72851|2-(4-bromophenyl)ethanol|OCCc1ccc(Br)cc1|10|201.063|1.9839|20.23|1|1|0.25|2|1|1|10|0|0.7750715964412047|0.1774565586783744|1.5634528831590302|-0.01625698832995|1|0|False|1|1
72859|2,5-diphenylbenzene-1,4-diol|Oc1cc(-c2ccccc2)c(O)cc1-c1ccccc1|20|262.308|4.431800000000003|40.46|2|2|0.0|2|3|3|20|0|0.6705243162318972|0.4276243143507349|1.6486796134314403|0.284810641508395|1|0|False|1|1
72860|1-bromo-2-methoxynaphthalene|COc1ccc2ccccc2c1Br|13|237.096|3.6109000000000018|9.23|1|0|0.0909090909090909|1|2|2|13|0|0.7356047822198881|0.1717361645476998|1.587314594083672|-0.3955225215935307|1|0|False|1|1
72862|2-(2-chlorophenoxy)propanoic acid|CC(Oc1ccccc1Cl)C(=O)O|13|200.62099999999995|2.1919|46.53|2|1|0.2222222222222222|3|1|1|13|2|0.8138038537145824|0.2813275527921754|2.0636878758732404|-1.1014690293983844|1|0|False|1|1
72863|5-bromo-2-hydroxybenzaldehyde|O=Cc1cc(Br)ccc1O|10|201.019|1.9672|37.3|2|1|0.0|1|1|1|10|0|0.7048091102553439|0.2283366457221038|2.0877411615473083|0.2209063059228999|1|0|False|1|1
72866|3-chlorobenzo[b]phenalen-7-one|O=C1c2ccccc2-c2ccc(Cl)c3cccc1c23|19|264.711|4.704600000000003|17.07|1|0|0.0|0|4|3|19|0|0.4496811572283015|0.216497065267593|1.8712282442238168|-0.3087529499188841|1|0|False|1|1
72867|(2,4-dichlorophenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc(Cl)cc1Cl|16|251.112|4.224400000000002|17.07|1|0|0.0|2|2|2|16|0|0.7298858716924359|0.2171368362783301|1.4603330907329468|-1.187749172957812|1|0|False|1|1
72868|bis(4-bromophenyl)methanone|O=C(c1ccc(Br)cc1)c1ccc(Br)cc1|16|340.014|4.442600000000001|17.07|1|0|0.0|2|2|2|16|0|0.7389494223745875|0.2383667400176036|1.516806936886795|-0.47060884842325|1|0|False|1|1
72869|1-(4-iodophenyl)ethanone|CC(=O)c1ccc(I)cc1|10|246.047|2.493800000000001|17.07|1|0|0.125|1|1|1|10|0|0.5491850811158943|0.1411464919819341|1.64827962308577|-1.2739417349499005|1|0|False|1|1
72873|8-bromonaphthalene-1-carboxylic acid|O=C(O)c1cccc2cccc(Br)c12|14|251.079|3.3005000000000013|37.3|1|1|0.0|1|2|2|14|0|0.8436992308856723|0.2873406893909142|1.8034474495974635|-0.2193710426737357|1|0|False|1|1
72874|2-hydroxy-4-iodobenzoic acid|O=C(O)c1ccc(I)cc1O|11|264.018|1.695|57.53|2|2|0.0|1|1|1|11|0|0.758718138405086|0.2740317202847794|2.064616781920572|-0.4989068243859817|1|0|False|1|1
72876|5-bromo-2-hydroxybenzamide|NC(=O)c1cc(Br)ccc1O|11|216.034|1.2536|63.32000000000001|2|2|0.0|1|1|1|11|0|0.7414366599090068|0.2623647110317547|1.8279430418675224|-0.5944366320297727|1|0|False|1|1
72889|1,3-dibenzylurea|O=C(NCc1ccccc1)NCc1ccccc1|18|240.306|2.686000000000001|41.13|1|2|0.1333333333333333|4|2|2|18|0|0.8472362091677055|0.3594193803743061|1.345909765614557|-0.8634307156972776|1|0|False|1|1
72892|N-[2-(benzenesulfonamido)ethyl]benzenesulfonamide|O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1|22|340.42600000000004|0.9434|92.34|4|2|0.1428571428571428|7|2|2|22|0|0.7339491843259565|0.75517977616514|1.6808738778681305|-1.0030465016091366|1|0|False|1|1
72896|N-(3-aminophenyl)benzamide|Nc1cccc(NC(=O)c2ccccc2)c1|16|212.25200000000004|2.521100000000001|55.12|2|2|0.0|2|2|2|16|0|0.7513719932230987|0.3945606281999448|1.3751705489269277|-1.3147932445839188|1|0|False|1|1
72897|3-nitrodibenzofuran|O=[N+]([O-])c1ccc2c(c1)oc1ccccc12|16|213.192|3.494200000000001|56.28|3|0|0.0|1|3|3|16|0|0.4588339118278573|0.4151672663426056|1.8466471375556883|-0.8338424787989874|1|0|False|1|1
72910|1-amino-2,4-dichloroanthracene-9,10-dione|Nc1c(Cl)cc(Cl)c2c1C(=O)c1ccccc1C2=O|19|292.12100000000004|3.3510000000000018|60.16|3|1|0.0|0|3|2|19|0|0.6462723196777383|0.4751161798578275|2.1761450973706715|-0.1428001752301947|1|0|True|1|1
72911|2-amino-5-iodobenzoic acid|Nc1ccc(I)cc1C(=O)O|11|263.034|1.5716|63.32000000000001|2|2|0.0|1|1|1|11|0|0.5967481255665806|0.2778171303331914|2.065332962291926|-0.9460888945410452|1|0|False|1|1
72920|2,6-diphenylpyridine|c1ccc(-c2cccc(-c3ccccc3)n2)cc1|18|231.298|4.415600000000003|12.89|1|0|0.0|2|3|3|18|0|0.6360270902193326|0.2202015427787477|1.3395092218195472|-0.6381951891978944|1|0|False|1|1
72934|6-[(3,5-dimethoxyanilino)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine|COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1|25|340.3870000000001|2.12692|121.2|8|3|0.2352941176470588|5|3|3|25|0|0.6455944130877391|0.5424262652289809|2.549461565846972|-0.6720786024351639|1|0|False|1|1
72936|(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one|C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1O)CC2=O|31|424.49300000000017|5.306600000000008|107.22|6|4|0.32|6|3|2|31|4|0.4684789011800109|0.5559233950287489|3.955824342005446|2.613009553204168|0|0|False|1|1
72938|7-[3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid|CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN|28|389.38700000000017|0.966|123.04|8|2|0.4444444444444444|5|4|2|28|2|0.7304236261034949|0.5536115445506316|3.556039486710893|-0.4744634827426964|1|0|False|1|1
72968|(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol|Nc1ncnc2c1ncn2C1C=C(CO)C(O)C1O|19|263.257|-1.3963000000000003|130.31|8|4|0.3636363636363636|2|3|2|19|6|0.4901998770029434|0.275750086898745|3.878860310326949|1.049243599509926|1|0|False|1|1
72969|1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride|CC(C)N=C(N)N=C(N)NOCCCOc1cc(Cl)c(Cl)cc1Cl|24|396.7060000000001|2.974700000000002|107.25|3|3|0.4285714285714285|7|1|1|24|0|0.2158348540174577|0.4384585232523413|2.980795880913096|-0.7070914582944874|1|0|False|1|1
72970|1-[amino-[3-(2,4,5-trichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine|CC(C)N=C(N)N=C(N)NOCCCOc1cc(Cl)c(Cl)cc1Cl|24|396.7060000000001|2.974700000000002|107.25|3|3|0.4285714285714285|7|1|1|24|0|0.2158348540174577|0.4384585232523413|2.980795880913096|-0.7070914582944874|1|0|False|1|1
72978|(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one|CC1Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2C(O)C1C)OC(C)(C)C=C3|30|404.46200000000016|5.094600000000005|68.9|5|1|0.32|1|5|3|30|6|0.5720083522457396|0.7435927339187434|3.967495559192292|2.1452573577645264|0|1|False|1|1
72985|1-N',4-N'-bis[4-(N'-methylcarbamimidoyl)phenyl]benzene-1,4-dicarboximidamide;tetrahydrochloride|CN=C(N)c1ccc(N=C(N)c2ccc(C(N)=Nc3ccc(C(N)=NC)cc3)cc2)cc1|32|426.5280000000001|2.4308000000000005|153.51999999999998|4|4|0.0833333333333333|6|3|3|32|0|0.3529118799699465|0.5530011408196811|2.6235370466288064|-0.2696788124554625|0|0|False|1|1
72986|5-(4-chlorophenoxy)-6-methylpyrimidine-2,4-diamine|Cc1nc(N)nc(N)c1Oc1ccc(Cl)cc1|17|250.689|2.3951200000000004|87.05|5|2|0.0909090909090909|2|2|2|17|0|0.8545682458567807|0.6265212812237755|2.185810608027136|-0.7406818800926822|1|0|False|1|1
72998|1-[(4-fluorophenyl)methyl]-2-(methylamino)-2,3-dihydroquinazolin-4-one|CNC1NC(=O)c2ccccc2N1Cc1ccc(F)cc1|21|285.322|2.0786999999999995|44.37|3|2|0.1875|3|3|2|21|2|0.9072524066793116|0.5322972299957338|2.7728374605822985|-0.7580404213065046|1|0|False|1|1
72999|5-(4-chlorophenoxy)pyrimidine-2,4-diamine|Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1|16|236.662|2.0867|87.05|5|2|0.0|2|2|2|16|0|0.8337167786126576|0.6146187396747634|2.0536623215021788|-0.8195454626033811|1|0|False|1|1
73001|8-benzyl-1,3-dimethyl-7H-purine-2,6-dione|Cn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(C)c1=O|20|270.29200000000003|0.5510999999999997|72.68|5|1|0.2142857142857142|2|3|3|20|0|0.7388457298442541|0.6743165778502693|2.200615245940888|-0.9726902464526248|1|0|False|1|1
73003|4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]benzenesulfonamide|Nc1nc(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(N)n1|21|308.32700000000006|0.2859999999999995|188.72|9|4|0.0|3|2|2|21|0|0.5852374573195213|0.2363453713565103|2.693492203428121|-1.146233455867376|0|0|True|1|1
73004|4-methyl-6-methylsulfanyl-1,1-dioxopyrimido[4,5-e][1,2,4]thiadiazin-8-amine|CSc1nc(N)c2c(n1)N(C)C=NS2(=O)=O|16|259.31600000000003|-0.0524999999999999|101.54|7|1|0.2857142857142857|1|2|1|16|0|0.55680276136851|0.3184030344733807|3.7919377418957385|-1.309639307085069|1|0|False|1|1
73005|2-(quinoxaline-2-carbonylamino)hexanoic acid|CCCCC(NC(=O)c1cnc2ccccc2n1)C(=O)O|21|287.319|2.003|92.18|4|2|0.3333333333333333|6|2|2|21|2|0.8474159851137544|0.7313884975621838|2.40320405771398|-0.7152929928987475|1|0|False|1|1
73006|(2S)-5-amino-5-oxo-2-(quinoxaline-2-carbonylamino)pentanoic acid|NC(=O)CCC(NC(=O)c1cnc2ccccc2n1)C(=O)O|22|302.2900000000001|0.078299999999999|135.26999999999998|5|3|0.2142857142857142|6|2|2|22|2|0.6910444079627882|0.6077065141712383|2.490622140590352|-0.7648838783091091|1|0|False|1|1
73007|12-methoxy-9-thia-2,4,6,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-5,7-diamine|COc1ccc2c(n1)Sc1c(N)nc(N)nc1N2|18|262.29799999999994|1.2527999999999997|111.97|8|3|0.1|1|3|2|18|0|0.600398355152761|0.365114490996196|3.3433520775756254|-0.7503329487313555|1|0|False|1|1
73008|7-chloro-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine|Cc1ccc2c(n1)Nc1nc(N)nc(Cl)c1S2|17|265.729|2.6238200000000003|76.72|6|2|0.1|0|3|2|17|0|0.6086718408176482|0.5362990007477942|3.3201694664559405|-0.9265983979320354|1|0|False|1|1
73010|6-(3,3,3-tribromopropyl)-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(CCC(Br)(Br)Br)n1|14|389.877|1.8071|90.71|5|2|0.5|2|1|1|14|0|0.7525973121894479|0.5013816803667158|3.2354494006609524|-0.6940292508364286|1|0|False|1|1
73012|(2R)-2-(2,4-difluorophenyl)-1-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol|OC(Cn1cncn1)(Cn1cnc(C=Cc2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F|38|538.4520000000001|4.185400000000003|90.88|8|1|0.25|11|4|4|38|2|0.2883332019120529|0.4566889345612184|3.748160389351833|-0.9812619954427134|0|1|False|1|1
73021|1-but-2-enyl-3,7-dimethylpurine-2,6-dione|CC=CCn1c(=O)c2c(ncn2C)n(C)c1=O|17|234.259|0.0097999999999998|61.82|6|0|0.3636363636363636|2|2|2|17|0|0.6875824924637847|0.4488921366848715|2.6977498594325287|-0.8903319418736354|1|0|False|1|1
73024|7-(dimethylamino)phenothiazin-3-one|CN(C)c1ccc2nc3ccc(=O)cc-3sc2c1|18|256.33|2.827300000000001|33.2|4|0|0.1428571428571428|1|3|1|18|0|0.6276657667841365|0.2835928412738794|2.381345742733995|-1.5320901605692667|1|0|False|1|1
73028|5-chloro-1,3-dimethyl-N-phenylpyrazole-4-carboxamide|Cc1nn(C)c(Cl)c1C(=O)Nc1ccccc1|17|249.701|2.634220000000001|46.92|3|1|0.1666666666666666|2|2|2|17|0|0.8894782215029746|0.4779147152344071|1.7980534885508686|-2.266672752731359|1|0|False|1|1
73039|N,N'-bis[(1-methyl-4-phenylpiperidin-4-yl)methyl]decanediamide|CN1CCC(CNC(=O)CCCCCCCCC(=O)NCC2(c3ccccc3)CCN(C)CC2)(c2ccccc2)CC1|42|574.8540000000002|5.666800000000005|64.68|4|2|0.6111111111111112|15|4|2|42|0|0.2693328082243255|0.6128069948510309|2.727177238867279|-0.3085155463612166|0|1|False|1|1
73044|5,6,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-one|COc1cc2c(cc1OC)C(=O)c1nccc3ccc(OC)c(c13)O2|25|337.33100000000013|3.5973000000000024|66.88000000000001|6|0|0.1578947368421052|3|4|3|25|0|0.5689670679352814|0.6362116033752034|2.4714566532947355|0.5544725946373599|1|0|False|1|1
73057|(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-3-ol|COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2|29|402.4870000000002|4.473000000000004|66.38000000000001|6|1|0.4782608695652174|5|3|2|29|4|0.7958308014723736|0.7883403520572616|3.4286635819022955|1.2416674573719104|1|0|False|1|1
73059|3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)propan-1-one|O=C(CCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1O|21|290.271|2.0301000000000013|118.22|6|5|0.1333333333333333|4|2|2|21|0|0.4341023065955198|0.3454437458108367|2.300458195330954|0.8655659665722378|1|0|True|1|1
73067|(6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol|COc1ccc2c(c1)OC1c3ccc(O)cc3OCC21|20|270.284|3.0105000000000013|47.92|4|1|0.25|1|4|2|20|4|0.8649818966677469|0.5334643360891479|3.143486073809642|1.8594464879126544|1|0|False|1|1
73068|(1R,6S,13R)-16,17-dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one|COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4|29|396.4390000000002|3.7832000000000026|63.22000000000001|6|0|0.4347826086956521|3|5|2|29|6|0.7868106713175403|0.6045361999922942|3.8110129020090975|1.6338781469726766|1|0|False|1|1
73072|naphtho[2,3-g][1,3]benzodioxole-6,11-dione|O=C1c2ccccc2C(=O)c2c1ccc1c2OCO1|19|252.225|2.1907|52.60000000000001|4|0|0.0666666666666666|0|4|2|19|0|0.6150730185959723|0.4265159759425105|2.118651461007035|0.854182261157979|1|0|True|1|1
73080|1-[(2,4-dibromophenyl)methyl]indazole-3-carboxylic acid|O=C(O)c1nn(Cc2ccc(Br)cc2Br)c2ccccc12|21|410.06500000000005|4.307800000000002|55.12|3|1|0.0666666666666666|3|3|3|21|0|0.7007303168352913|0.6923235064528491|2.144396684317437|-1.2651941709360617|1|0|False|1|1
73087|(1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol|Nc1nccc2c1ncn2C1C=C(CO)C(O)C1O|19|262.269|-0.7913000000000003|117.42|7|4|0.3333333333333333|2|3|2|19|6|0.5267528343318733|0.3283170386467599|3.983127073752203|1.0225852360985472|1|0|False|1|1
73088|1-[3-acetyl-5-[(2-amino-1,6-dimethylpyrimidin-4-ylidene)amino]phenyl]ethanone;hydrochloride|CC(=O)c1cc(N=c2cc(C)n(C)c(N)n2)cc(C(C)=O)c1|22|298.346|1.94832|90.34|6|1|0.25|3|2|2|22|0|0.8767847385328611|0.6511036363504342|3.0789835918673294|-0.6356728523206683|1|0|False|1|1
73089|1-[3-acetyl-5-[(2-amino-1,6-dimethylpyrimidin-4-ylidene)amino]phenyl]ethanone|CC(=O)c1cc(N=c2cc(C)n(C)c(N)n2)cc(C(C)=O)c1|22|298.346|1.94832|90.34|6|1|0.25|3|2|2|22|0|0.8767847385328611|0.6511036363504342|3.0789835918673294|-0.6356728523206683|1|0|False|1|1
73093|N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide;hydrochloride|Cc1ccc(S(=O)(=O)NC(CCCCN)C(=O)CCl)cc1|21|332.85300000000007|1.57882|89.25999999999999|4|2|0.5|9|1|1|21|2|0.5304545085779373|0.4640654196116108|2.6872082298130664|-0.517399960568581|1|0|False|1|1
73094|N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)NC(CCCCN)C(=O)CCl)cc1|21|332.85300000000007|1.57882|89.25999999999999|4|2|0.5|9|1|1|21|2|0.5304545085779373|0.4640654196116108|2.6872082298130664|-0.517399960568581|1|0|False|1|1
73099|N'-(benzenesulfonyl)pyridine-3-carbohydrazide|O=C(NNS(=O)(=O)c1ccccc1)c1cccnc1|19|277.305|0.7048999999999994|88.16000000000001|4|2|0.0|4|2|2|19|0|0.8053690373512481|0.6858839870621746|1.8361591999347715|-2.01868061152079|1|0|False|1|1
73101|N'-benzylpyridine-2-carbohydrazide|O=C(NNCc1ccccc1)c1ccccn1|17|227.267|1.5161999999999998|54.02|3|2|0.0769230769230769|4|2|2|17|0|0.7784839468603806|0.5481404798713061|1.8170631972251703|-1.4288056598364118|1|0|False|1|1
73103|N'-(1-benzylpiperidin-4-yl)benzohydrazide|O=C(NNC1CCN(Cc2ccccc2)CC1)c1ccccc1|23|309.413|2.5856000000000003|44.370000000000005|3|2|0.3157894736842105|5|3|2|23|0|0.8345269792298569|0.5938777795873629|1.8162080987656888|-1.282064116918|1|0|False|1|1
73104|17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one|COc1ccc2c(c1)-c1c3c(cc4ccnc(c14)C2=O)OCO3|23|305.2890000000001|3.183500000000002|57.650000000000006|5|0|0.1111111111111111|1|5|3|23|0|0.5403712067400621|0.5532560455021925|2.6036995892769337|1.1141140551446391|1|0|False|1|1
73108|7-(dimethylamino)-4-methyl-1H-quinolin-2-one|Cc1cc(=O)[nH]c2cc(N(C)C)ccc12|15|202.257|1.90252|36.1|2|1|0.25|1|2|2|15|0|0.7663390521962108|0.3201510170386914|2.1879424996669563|-0.8185201894863731|1|0|False|1|1
73115|1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione|Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O|18|260.221|-1.5662799999999997|104.54999999999998|6|3|0.6|2|2|1|18|8|0.5958623283349754|0.3413235419835224|3.6783565858417866|0.7867064816243999|1|0|False|1|1
73117|(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan|COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC|28|386.4440000000002|3.7962000000000025|55.38000000000001|6|0|0.4545454545454545|6|4|2|28|8|0.7528306734228979|0.6378105454562359|3.487612166050996|0.6526334709328357|1|0|False|1|1
73118|6-[(3R,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole|COc1cc(C2OCC3C(c4cc(OC)c5c(c4)OCO5)OCC23)cc(OC)c1OC|31|430.45300000000026|3.5249000000000024|73.84000000000002|8|0|0.4782608695652174|6|5|2|31|8|0.689323308997933|0.5303679768609713|3.8581181780590095|0.9264872180171096|1|0|False|1|1
73121|3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid|O=C(O)CCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O|24|345.2640000000001|-2.4041999999999977|177.89999999999998|9|3|0.5|9|1|1|24|0|0.4395179049549569|0.2081865731816451|2.214226918007217|-0.2670040864046583|0|0|False|1|1
73124|(2S)-3-(6-aminopurin-9-yl)propane-1,2-diol|Nc1ncnc2c1ncn2CC(O)CO|15|209.209|-1.2383000000000004|110.08|7|3|0.375|3|2|2|15|2|0.5829637967894665|0.4353767211724213|2.9604131128001985|-0.3451769005120265|1|0|False|1|1
73135|5-[4-[[4-(3-carboxy-4-chlorophenyl)iminocyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]-2-chlorobenzoic acid|O=C(O)c1cc(N=C2C=CC(=C(c3ccccc3)c3ccc(Nc4ccc(Cl)c(C(=O)O)c4)cc3)C=C2)ccc1Cl|41|581.4550000000002|8.834|98.99|4|3|0.0|7|5|4|41|0|0.202580424364087|0.6823000151588001|2.809079145705536|-0.687171711003095|0|1|False|1|1
73136|4,5-diphenylimidazol-2-one|O=C1N=C(c2ccccc2)C(c2ccccc2)=N1|18|234.258|3.098600000000001|41.79|1|0|0.0|2|3|2|18|0|0.7867505059222553|0.2615991665064921|2.12130744340846|-0.1949413397050555|1|0|False|1|1
73138|4-acetamido-2-nitrobenzoic acid|CC(=O)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1|16|224.172|1.2513999999999998|109.54000000000002|4|2|0.1111111111111111|3|1|1|16|0|0.5926131551275999|0.4237299484102471|1.8411836401834984|-1.4914258875330375|1|0|False|1|1
73139|2-(4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)acetic acid|O=C(O)CN1CC(=O)N(c2ccccc2)C1=S|17|250.279|0.7046999999999994|60.85|3|1|0.1818181818181818|3|2|1|17|0|0.8003180430119488|0.3749399983103854|2.264883930449395|-0.9842870206715292|1|0|False|1|1
73140|3-(4-chloro-3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one|Cc1cc(N2C(=O)CSC2=S)ccc1Cl|15|257.76700000000005|3.0131200000000016|20.31|3|0|0.2|1|2|1|15|0|0.7216888330870894|0.21879448045674|2.4123920306238045|-2.1963297642144872|1|0|True|1|1
73141|N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide|O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)cc1|22|353.724|4.298700000000002|46.17|2|1|0.0769230769230769|3|2|2|22|0|0.8362364152604633|0.4714339097984364|1.8779306583601605|-2.15507946390909|1|0|False|1|1
73157|3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid|CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2|33|456.4910000000003|5.529500000000004|119.36000000000004|7|2|0.4|10|3|2|33|0|0.2072576288455687|0.529347164155138|2.986241214459828|1.1134398829123298|0|0|False|1|1
73158|3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol|COc1c(O)cc2c(c1OC)-c1c(cc(O)c(OC)c1OC)CC(C)C(C)C2|28|388.4600000000002|4.170000000000004|77.38000000000001|6|2|0.4545454545454545|4|3|2|28|4|0.818595818246957|0.7780638583571057|3.590881236812076|1.144263310218361|1|0|False|1|1
73159|(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2|21|290.271|1.5460999999999998|110.38|6|5|0.2|1|3|2|21|4|0.5095927314649248|0.2854112416593601|3.3440942702031604|2.3041703637234243|1|0|True|1|1
73160|(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2|21|290.271|1.5460999999999998|110.38|6|5|0.2|1|3|2|21|4|0.5095927314649248|0.2854112416593601|3.3440942702031604|2.3041703637234243|1|0|True|1|1
73169|(5R)-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid|Cn1cc(C=C2C(=O)N3C(C(=O)O)=CSC23)nn1|18|264.266|0.0396|88.32000000000001|6|1|0.2|2|3|1|18|2|0.5990478169850018|0.3961102396233895|3.849226189218968|-0.8702979296298778|1|0|False|1|1
73171|(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2-methoxyphenoxy]oxane-3,4,5-triol|COc1cc(C=CCO)ccc1OC1OC(CO)C(O)C(O)C1O|24|342.344|-1.1206000000000007|128.84|8|5|0.5|6|2|1|24|10|0.4396621420850551|0.1892844439697414|3.6295037660596776|1.9625459725956|1|0|False|1|1
73175|(R)-[(2R)-piperidin-2-yl]-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]methanol;(S)-[(2S)-piperidin-2-yl]-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]methanol|OC(c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C1CCCCN1|28|404.3540000000001|4.961700000000003|45.150000000000006|3|2|0.4210526315789473|3|3|2|28|4|0.7110573142424417|0.6063640222231754|3.365711100148628|-0.2471790152571643|1|0|False|1|1
73180|N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide|CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1|24|337.35100000000006|1.1235999999999997|71.11|5|1|0.5|4|3|1|24|2|0.8915973887511961|0.5368410334206012|2.7591682278505534|-1.823408692731492|1|0|True|1|1
73181|5-[5-[2,6-dichloro-4-(1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole|Cc1cc(CCCCCOc2c(Cl)cc(-c3ncco3)cc2Cl)on1|25|381.25900000000007|5.736620000000004|61.290000000000006|5|0|0.3333333333333333|8|3|3|25|0|0.4660384784915609|0.7345126113571689|2.6198550823304885|-0.9265029363045636|0|0|False|1|1
73197|4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol|Oc1cc(O)cc(C=Cc2ccc(O)cc2O)c1|18|244.246|2.6794|80.92|4|4|0.0|2|2|2|18|0|0.6121183100624944|0.4262321037867521|2.398905272145761|1.0064038744103834|1|0|False|1|1
73198|2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one|C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1O)CC2=O|31|424.49300000000017|5.306600000000008|107.22|6|4|0.32|6|3|2|31|4|0.4684789011800109|0.5559233950287489|3.955824342005446|2.613009553204168|0|0|False|1|1
73200|2-[(3R)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl]-6-hydroxycyclohexa-2,5-diene-1,4-dione|COc1ccc2c(c1OC)OCC(C1=CC(=O)C=C(O)C1=O)C2|23|316.3090000000001|1.7749999999999997|82.06|6|1|0.2941176470588235|3|3|1|23|2|0.8560065450865015|0.4725234967974671|3.348721449662423|1.7298060431258475|1|0|True|1|1
73201|(2S)-5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one|COc1cc(O)c2c(c1)OC(c1ccccc1)CC2=O|20|270.284|3.1073000000000013|55.76|4|1|0.1875|2|3|2|20|2|0.9105940495449673|0.5942062075808875|2.590407530278407|1.32922233622221|1|0|False|1|1
73202|(2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one|O=C1c2c(O)cc(O)cc2OC(c2ccccc2)C1O|20|272.256|1.7750999999999997|86.99000000000001|5|3|0.1333333333333333|1|3|2|20|4|0.7361920929001304|0.5362096568038608|3.065200994234047|2.0741159557043|1|0|False|1|1
73204|(2S)-2-[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one|CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O|31|424.4930000000002|5.232900000000006|107.22|6|4|0.32|5|3|2|31|2|0.3865657454961232|0.551328015630747|3.700498532763514|2.211841261934316|0|0|True|1|1
73205|(2S)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one|CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(O)c1O|26|356.3740000000001|3.724200000000004|107.22|6|4|0.25|3|3|2|26|2|0.4930897652618644|0.4848795111772142|3.369227468292011|2.3568559375841462|1|0|True|1|1
73207|5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one|COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC|25|344.3190000000001|2.897|98.36|7|2|0.1666666666666666|4|3|3|25|0|0.7506377038439059|0.7108306695591304|2.482807757915774|1.3466962326166363|1|0|False|1|1
73210|5-hydroxy-6,7,8-trimethoxy-2-phenylchromen-4-one|COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1OC|24|328.3200000000001|3.1914000000000016|78.13000000000001|6|1|0.1666666666666666|4|3|3|24|0|0.7922826961378019|0.7972376765780804|2.352123045092199|1.1924102540093295|1|0|False|1|1
73214|N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide|CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1|28|394.4030000000002|-0.0720999999999998|102.42|6|2|0.5|5|3|1|28|2|0.7248630678601339|0.5174434109021648|2.8810668285997725|-1.4781482553661358|1|0|True|1|1
73219|3,5-ditert-butyl-4-hydroxybenzaldehyde|CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O|17|234.339|3.799700000000004|37.3|2|1|0.5333333333333333|1|1|1|17|0|0.7503506020475977|0.2403075453438985|2.3394751686026307|0.274210163447853|1|0|False|1|1
73221|2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)acetaldehyde|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC=O)c2cc1C|21|284.27500000000003|0.4003399999999993|97.71|6|1|0.2142857142857142|2|3|1|21|0|0.5423473316117429|0.4023729018380512|2.8101070156576338|-0.4338939733636094|1|0|False|1|1
73222|4,5-diphenyl-1,3-thiazol-2-amine|Nc1nc(-c2ccccc2)c(-c2ccccc2)s1|18|252.342|4.059300000000001|38.91|3|1|0.0|2|3|3|18|0|0.7466443171071345|0.5063199683822286|1.7892270370223944|-1.0217330182988222|1|0|False|1|1
73223|3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrobromide|Clc1ccc(C2=CSC3=NCCN23)cc1|15|236.727|3.0568000000000017|15.6|3|0|0.1818181818181818|1|3|1|15|0|0.7449463776970116|0.2023261440485198|2.622754097824896|-1.5677685047081402|1|0|False|1|1
73224|3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole|Clc1ccc(C2=CSC3=NCCN23)cc1|15|236.727|3.0568000000000017|15.6|3|0|0.1818181818181818|1|3|1|15|0|0.7449463776970116|0.2023261440485198|2.622754097824896|-1.5677685047081402|1|0|False|1|1
73226|3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate|CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2)cc1|47|668.8370000000003|6.465400000000007|117.82|6|1|0.1621621621621621|11|5|4|47|0|0.1439195906187813|0.4930103021764003|3.41258059370635|-0.6342684113664872|0|1|True|1|1
73230|7-methoxy-6-[(1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one|COc1cc2oc(=O)ccc2cc1C1OC(=O)C2(C)OC12|21|288.255|1.557|78.27000000000001|6|0|0.3333333333333333|2|4|2|21|6|0.4738331201799302|0.5017468798469723|3.812826294213521|1.9205138602914769|1|0|False|1|1
73234|4-phenyl-5-tetradecyl-1,3-thiazol-2-amine|CCCCCCCCCCCCCCc1sc(N)nc1-c1ccccc1|26|372.622|7.635900000000007|38.91|3|1|0.6086956521739131|14|2|2|26|0|0.3460120877487901|0.4420918027959084|2.163339408492|-0.5813578805663692|0|0|False|1|1
73241|4-(4-chlorophenyl)-1,3-thiazol-2-amine|Nc1nc(-c2ccc(Cl)cc2)cs1|13|210.689|3.0457|38.91|3|1|0.0|1|2|2|13|0|0.7859860295027332|0.4085500235873516|1.8077753009443764|-1.834607516953139|1|0|False|1|1
73244|1-anilino-4-phenylpiperazine-2,5-dione|O=C1CN(c2ccccc2)C(=O)CN1Nc1ccccc1|21|281.315|1.8889|52.650000000000006|3|1|0.125|3|3|2|21|0|0.9344163744701792|0.5443853245553547|2.25255257377391|-0.8850033256337143|1|0|False|1|1
73246|(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate|CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O|36|517.5640000000003|-0.2402999999999968|156.43|7|3|0.4782608695652174|6|4|1|36|8|0.3448074018268864|0.3764542242449274|3.945551997727616|0.0272428130778222|0|0|False|1|1
73249|N-(4,6-dimethylpyrimidin-2-yl)-1H-benzimidazol-2-amine|Cc1cc(C)nc(Nc2nc3ccccc3[nH]2)n1|18|239.28200000000004|2.7133400000000005|66.49000000000001|4|2|0.1538461538461538|2|3|3|18|0|0.721200752433928|0.6574224617129174|2.149989982204932|-1.4566206414293388|1|0|False|1|1
73250|8-[4-(1H-benzimidazol-2-yl)butyl]-1,3-dimethyl-7H-purine-2,6-dione|Cn1c(=O)c2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2n(C)c1=O|26|352.3980000000001|1.4019999999999997|101.36|6|2|0.3333333333333333|5|4|4|26|0|0.5301673900735865|0.7124484318079805|2.5274351027692745|-1.1088643878406808|1|0|False|1|1
73253|9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one|CC(C)(O)C(O)COc1c2occc2cc2ccc(=O)oc12|22|304.29800000000006|2.0498|93.04|6|2|0.3125|4|3|3|22|2|0.7165690248668412|0.7674394311454361|3.335153540338146|1.6854553091405102|1|0|False|1|1
73276|5-bromo-1-methylpyrimidine-2,4-dione|Cn1cc(Br)c(=O)[nH]c1=O|10|205.011|-0.1639|54.86|3|1|0.2|0|1|1|10|0|0.6390255108380861|0.2836291257858417|2.688487118154804|-0.7931089299382801|1|0|False|1|1
73281|2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide|COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1|28|410.41200000000015|0.1010000000000004|152.71000000000004|9|2|0.2666666666666666|6|2|2|28|0|0.6748681874913989|0.4504936267755812|2.720143172193028|-1.5428623151995642|0|0|False|1|1
73282|1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea|COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1|26|401.83200000000016|1.3166199999999997|132.4|8|2|0.2857142857142857|7|2|2|26|0|0.6634319326719763|0.5524813669883032|2.5670544894636613|-1.5653850255788615|1|0|False|1|1
73286|2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;but-2-enedioic acid|OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1|27|383.51700000000017|2.8560000000000016|48.3|6|1|0.3809523809523809|5|4|2|27|0|0.8048695029648197|0.7245346057225083|2.4555617310687925|-0.8681839187403371|1|0|False|1|1
73292|3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-20-one;chloride|O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21|21|271.29900000000004|3.1422000000000017|36.74|1|1|0.0|0|5|4|21|0|0.4315524405142761|0.2733016423037339|2.713000196114553|1.187835299001619|1|0|False|1|1
73293|3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-20-one|O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21|21|271.29900000000004|3.1422000000000017|36.74|1|1|0.0|0|5|4|21|0|0.4315524405142761|0.2733016423037339|2.713000196114553|1.187835299001619|1|0|False|1|1
73298|(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol|COc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(O)C1O|26|372.37000000000006|-1.1120000000000008|138.07000000000002|9|5|0.5294117647058824|7|2|1|26|10|0.4031108569949118|0.1667264350378007|3.7231665403740575|1.9128180399744763|1|0|False|1|1
73314|3-amino-6-chloro-N-(diaminomethylidene)-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide|CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl|20|299.766|0.218000000000001|136.51|5|3|0.4545454545454545|4|1|1|20|0|0.5338774797599336|0.414982095210083|2.99490100249203|-0.90408552031302|0|0|False|1|1
73317|(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol|COc1nc(N)nc2c1ncn2C1CC(O)C(CO)O1|20|281.27200000000005|-0.9422|128.54|9|3|0.5454545454545454|3|3|2|20|6|0.6570139801081203|0.3482586813551546|3.6143238603070778|0.61329035928622|1|0|False|1|1
73319|5-amino-3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[4,5-d][1,3]oxazin-7-one|Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(=O)o1|20|284.228|-2.4218|156.86|10|4|0.5|2|3|2|20|8|0.4705716241108183|0.2047204347817713|3.981658878318232|1.1130772756308152|1|0|False|1|1
73324|2-(2,6-dimethylphenyl)isoindole-1,3-dione|Cc1cccc(C)c1N1C(=O)c2ccccc2C1=O|19|251.285|3.104040000000001|37.38|2|0|0.125|1|3|2|19|0|0.7302046522434893|0.2889559816195239|1.813411788226983|-0.7402502945847264|1|0|False|1|1
73332|5-(2-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride|CC1CNCCN1S(=O)(=O)c1cccc2cnccc12|20|291.37600000000003|1.2171999999999998|62.3|4|1|0.3571428571428571|2|3|2|20|2|0.9034102652048522|0.6044831501878433|2.826440728658973|-1.1669409553467052|1|0|False|1|1
73333|4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide|CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1|29|401.5010000000001|4.224000000000004|35.580000000000005|2|1|0.4347826086956521|7|3|2|29|0|0.7539138280338623|0.4981879679038742|2.1560424933469893|-1.2862967111736832|1|0|False|1|1
73334|4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide;hydrochloride|CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1|29|401.5010000000001|4.224000000000004|35.580000000000005|2|1|0.4347826086956521|7|3|2|29|0|0.7539138280338623|0.4981879679038742|2.1560424933469893|-1.2862967111736832|1|0|False|1|1
73337|(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol|COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1C(C2)[N+](C)(C)CC3|25|342.41500000000013|3.011700000000001|58.92|4|2|0.4|2|4|2|25|2|0.8239342622955291|0.6559564751142983|3.5446426014103825|1.9341170234107363|1|0|False|1|1
73338|disodium;4-acetamido-5-hydroxynaphthalene-2,7-disulfonate|CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12|23|359.3370000000001|0.3119999999999999|163.73|8|2|0.0833333333333333|3|2|2|23|0|0.739170691015438|0.4385997248815365|3.27253284989691|-0.3184104917245782|1|0|False|1|1
73339|4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one|Nc1ccn(C2CSC(CO)O2)c(=O)n1|15|229.261|-0.5941000000000001|90.37|7|2|0.5|2|2|1|15|4|0.7038615838122525|0.3378624805129178|3.806440570393778|1.4615989713898194|1|0|False|1|1
73340|N',N'-diethyl-N-(6-methoxy-4-methylquinolin-8-yl)hexane-1,6-diamine;dihydrochloride|CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12|25|343.5150000000001|4.8659200000000045|37.39|4|1|0.5714285714285714|11|2|2|25|0|0.590929262206079|0.5094487351366187|2.308723392189643|-0.8741151337312683|1|0|False|1|1
73341|5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride|CCCc1ncc(C[n+]2ccccc2C)c(N)n1|18|243.334|1.65552|55.68|3|1|0.3571428571428571|4|2|2|18|0|0.8307832525292119|0.5555037688439689|2.806343932779246|-0.8771282636745721|1|0|False|1|1
73342|N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine|CN(CC=Cc1ccccc1)Cc1cccc2ccccc12|22|287.406|4.985000000000004|3.24|1|0|0.1428571428571428|5|3|3|22|0|0.6390791725132271|0.3986362163092631|1.929444777305099|-0.5554019498563273|1|0|False|1|1
73346|1-benzofuran-2-yl-(4-benzylpiperazin-1-yl)methanone;hydrochloride|O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1|24|320.39200000000005|3.3908000000000023|36.690000000000005|3|0|0.25|3|4|3|24|0|0.7420845171115978|0.484757926429795|1.7992949925057289|-1.2942986048979794|1|0|False|1|1
73356|3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one;dihydrochloride|CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1|28|380.53200000000015|3.900800000000003|32.78|4|0|0.4583333333333333|9|3|2|28|4|0.6178718696092249|0.4927556920975445|2.895563470001001|-0.2828855643437999|1|0|False|1|1
73366|1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid|CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1|28|391.4180000000001|2.748600000000001|74.57|5|2|0.5|6|4|2|28|2|0.7921741291322384|0.8553370830812054|3.1211551710265777|-0.7067152176880785|1|0|False|1|1
73372|[6-(diethylamino)-9-[2-[[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium;chloride|CCN(CC)c1ccc2nc3c4ccccc4c(=NC(=O)c4ccccc4-c4c5ccc(=[N+](CC)CC)cc-5oc5cc(N(CC)CC)ccc45)cc-3oc2c1|56|742.944|9.849299999999996|78.09|6|0|0.25|10|8|4|56|0|0.0789168025902015|0.3865796886136589|3.667247179046708|-0.4900672774840875|0|1|False|1|1
73375|2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide|O=C(Nc1ccccc1)N1CCC2N(C(=O)Nc3ccccc3)CCC3N(C(=O)Nc4ccccc4)CCC1N23|40|539.6400000000001|5.080100000000004|100.26|4|3|0.3|3|6|3|40|6|0.4322321768980847|0.7625065905471895|3.487576000541845|-0.396495379939025|0|1|False|1|1
73384|(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol|Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21|21|286.283|1.6148999999999996|90.15|5|4|0.25|0|4|2|21|4|0.5524753829142541|0.4029741846220783|3.682550755389512|2.2192606551046614|1|0|True|1|1
73386|2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol;chloride|COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(O)c1O|23|317.273|2.9175000000000004|121.68000000000002|6|5|0.0625|2|3|3|23|0|0.3636760391311737|0.3438267473963966|3.073909003743065|1.7618897097568522|1|0|True|1|1
73387|2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxychromen-7-one|COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O)cc(O)c1O|23|316.26500000000004|2.2426000000000004|120.36|7|4|0.0625|2|3|1|23|0|0.5349893669304973|0.2603679321593468|2.922737575171636|1.3202445748147045|1|0|True|1|1
73397|(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline|COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC|26|357.45000000000016|3.492700000000003|40.16|5|0|0.4285714285714285|6|3|2|26|2|0.7913980598063086|0.6138750997727884|2.5831041093819653|0.6102497340742078|1|0|False|1|1
73399|4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol|COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1O|26|358.3900000000001|3.190200000000002|77.38000000000001|6|2|0.4|4|4|2|26|8|0.8740525157096574|0.7561052951804039|3.678553445571328|0.9965041251747075|1|0|False|1|1
73400|4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol|COc1cc2c(cc1OC)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2|46|624.7780000000002|6.7623000000000095|72.86|8|1|0.3684210526315789|10|6|4|46|4|0.207569675024565|0.4426733055031452|3.598669316034668|0.5167502945907915|0|1|False|1|1
73403|(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol|COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O|30|420.4140000000001|0.4554999999999998|149.07|9|6|0.3333333333333333|6|3|2|30|10|0.3664368966468329|0.2097039476853388|3.7629952265038655|1.7571133174980131|0|0|False|1|1
73416|1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methylbutane-2,3-diol|COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12|25|347.3670000000001|2.5088|94.18000000000002|7|2|0.3888888888888889|6|3|3|25|2|0.7073222707439489|0.7393014223510039|3.3523235378652334|1.3730914648800447|1|0|False|1|1
73421|3,5,10-trihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-6,9-dione|COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(O)OC3|22|306.27000000000004|0.7883|113.29000000000002|7|3|0.3333333333333333|1|3|1|22|2|0.6571875387545806|0.3054832758694423|3.75712994831472|2.420169593602418|1|0|True|1|1
73427|7-[3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enoxy]chromen-2-one|CC(=CCOc1ccc2ccc(=O)oc2c1)C1=CC(=O)C(C)(C)O1|24|326.34800000000007|3.379900000000002|65.74|5|0|0.2631578947368421|4|3|2|24|0|0.8059207597546738|0.643415202709002|2.998583435448112|1.0934783056977582|1|0|False|1|1
73442|2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;chloride|COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2|26|352.41000000000014|3.384800000000002|40.8|4|0|0.2857142857142857|4|4|3|26|0|0.6751545323909056|0.6292922496668876|2.620107036241208|1.1385687173846188|1|0|False|1|1
73447|1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one|COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1|28|378.4240000000002|4.218300000000004|86.99000000000001|5|3|0.1739130434782608|7|3|3|28|0|0.5360366341943912|0.8425844311389848|2.304668109414367|0.8985037333102287|1|0|False|1|1
73450|6-chloro-N-[5-(diethylamino)pentan-2-yl]pyridine-3-carboxamide|CCN(CC)CCCC(C)NC(=O)c1ccc(Cl)nc1|20|297.83|2.9753000000000007|45.23|3|1|0.6|8|1|1|20|2|0.7504071429946424|0.4021830384070701|2.58253522994716|-1.7304620943691007|1|0|False|1|1
73462|2-[[2-chloro-4-[3-chloro-4-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide|CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1C|48|685.6120000000001|9.254080000000002|141.77999999999997|8|2|0.2222222222222222|11|4|4|48|4|0.1198782313801694|0.3376631091959219|3.8780011874384|-0.5482637874598709|0|1|True|1|1
73469|1-dibenzofuran-2-yl-2-(dimethylamino)ethanol;hydrochloride|CN(C)CC(O)c1ccc2oc3ccccc3c2c1|19|255.317|3.181000000000002|36.61|3|1|0.25|3|3|3|19|2|0.780574690229214|0.5382224968187277|2.5687109888028505|-0.4386345053231421|1|0|False|1|1
73470|1-dibenzofuran-2-yl-2-(dimethylamino)ethanol|CN(C)CC(O)c1ccc2oc3ccccc3c2c1|19|255.317|3.181000000000002|36.61|3|1|0.25|3|3|3|19|2|0.780574690229214|0.5382224968187277|2.5687109888028505|-0.4386345053231421|1|0|False|1|1
73471|1-dibenzofuran-2-yl-2-piperidin-1-ylethanol;hydrochloride|OC(CN1CCCCC1)c1ccc2oc3ccccc3c2c1|22|295.38200000000006|4.105300000000003|36.61|3|1|0.3684210526315789|3|4|3|22|2|0.7898735284221512|0.5641938731231505|2.4982011026623283|-0.5756465563016818|1|0|False|1|1
73472|1-dibenzofuran-2-yl-2-piperidin-1-ylethanol|OC(CN1CCCCC1)c1ccc2oc3ccccc3c2c1|22|295.38200000000006|4.105300000000003|36.61|3|1|0.3684210526315789|3|4|3|22|2|0.7898735284221512|0.5641938731231505|2.4982011026623283|-0.5756465563016818|1|0|False|1|1
73477|6-methyl-2-phenyl-6,7-dihydro-5H-1-benzofuran-4-one|CC1CC(=O)c2cc(-c3ccccc3)oc2C1|17|226.275|3.7116000000000025|30.21|2|0|0.2666666666666666|1|3|2|17|2|0.7415564712614773|0.267757715004735|2.7935169055071665|0.4214439407880295|1|0|False|1|1
73479|4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-2-carboxamide|NC(=O)c1nc(C2OC(CO)C(O)C2O)cs1|17|260.271|-1.604|125.90000000000002|7|4|0.5555555555555556|3|2|1|17|8|0.5180997286343124|0.24208126670242|3.991059497543272|0.8600735692133238|1|0|False|1|1
73490|2,3-dichloro-N-(9,10-dioxoanthracen-1-yl)propanamide|O=C1c2ccccc2C(=O)c2c(NC(=O)C(Cl)CCl)cccc21|23|348.185|3.246700000000001|63.24|3|1|0.1176470588235294|3|3|2|23|2|0.7393733950507053|0.6133206699734944|2.7249998150470383|-0.16566309713|1|0|True|1|1
73510|4-[(2-fluorophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one|O=C1OC(c2ccccc2)=NC1=Cc1ccccc1F|20|267.259|3.170200000000001|38.66|3|0|0.0|2|3|2|20|0|0.618908307740691|0.3904460581600038|2.029922691943163|-1.4818774397077497|1|0|False|1|1
73512|(2S)-3-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]butanoic acid|CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O|25|348.399|2.013|95.94|4|2|0.5|6|2|1|25|4|0.8197629351446031|0.5480378654109898|2.6499542443838|-0.6402351977478318|1|0|False|1|1
73513|(2S)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid|CC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O|23|320.345|1.3768999999999996|95.94|4|2|0.4375|5|2|1|23|4|0.8541820316800017|0.5226553290241182|2.589070404508752|-0.7892044459609605|1|0|False|1|1
73515|4-amino-1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one|Nc1ccn(C2CC(N)C(CO)O2)c(=O)n1|16|226.236|-1.5673999999999997|116.39|7|3|0.5555555555555556|2|2|1|16|6|0.5607999933339873|0.2848490986857259|3.706970001802433|1.2897791605132063|1|0|False|1|1
73516|[4-[4-(dimethylamino)phenyl]iminocyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride|CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1|19|254.357|2.664200000000001|18.61|2|0|0.25|2|2|1|19|0|0.5861427995042593|0.1869962590692206|2.995826302015084|-0.8128809802379422|1|0|True|1|1
73517|[4-[4-(dimethylamino)phenyl]iminocyclohexa-2,5-dien-1-ylidene]-dimethylazanium|CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1|19|254.357|2.664200000000001|18.61|2|0|0.25|2|2|1|19|0|0.5861427995042593|0.1869962590692206|2.995826302015084|-0.8128809802379422|1|0|True|1|1
73518|ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;chloride|CCNc1cc2sc3cc(=[NH+]CC)c(C)cc-3nc2cc1C|22|312.46200000000005|2.45094|38.89|3|2|0.3333333333333333|3|3|1|22|0|0.7292829418388177|0.3767684218444568|3.41074792294358|-1.3598569854570408|1|0|False|1|1
73519|N-ethyl-7-ethylimino-2,8-dimethylphenothiazin-3-amine|CCN=c1cc2sc3cc(NCC)c(C)cc3nc-2cc1C|22|311.45400000000006|4.370340000000003|37.28|4|1|0.3333333333333333|3|3|1|22|0|0.7292734623911014|0.4314298758072979|2.865816905573853|-1.4391815172397229|1|0|False|1|1
73520|4',5'-dibromo-3',6'-dihydroxy-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one|Cc1cc2c(c(Br)c1O)Oc1c(cc(C)c(O)c1Br)C21OC(=O)c2ccccc21|29|518.1570000000002|5.807640000000005|75.99000000000001|5|2|0.1363636363636363|0|5|3|29|0|0.367995804306826|0.7451886175114312|3.599840107825199|0.4540220324281346|0|1|False|1|1
73521|(7-amino-2-methylphenoxazin-3-ylidene)-dimethylazanium;chloride|Cc1cc2nc3ccc(N)cc3oc-2cc1=[N+](C)C|19|254.313|1.85502|55.06|3|1|0.2|0|3|1|19|0|0.3782750051562687|0.3124383481592841|2.9540265922908464|-0.5149023191955209|1|0|False|1|1
73522|(7-amino-2-methylphenoxazin-3-ylidene)-dimethylazanium|Cc1cc2nc3ccc(N)cc3oc-2cc1=[N+](C)C|19|254.313|1.85502|55.06|3|1|0.2|0|3|1|19|0|0.3782750051562687|0.3124383481592841|2.9540265922908464|-0.5149023191955209|1|0|False|1|1
73525|(3S,3'R)-4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione|CN1C(=O)c2ccccc2NC(=O)C12OC2c1ccccc1|22|294.31|2.1785|61.940000000000005|3|1|0.1764705882352941|1|4|2|22|4|0.8199986487905514|0.4942384724609455|3.689053659915759|0.2017972782032454|1|0|False|1|1
73529|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[(4-methoxypyrimido[5,4-d]pyrimidin-8-yl)amino]oxolane-3,4-diol|COc1ncnc2c(NC3OC(CO)C(O)C3O)ncnc12|22|309.28200000000004|-1.7206999999999997|142.74|10|4|0.5|4|3|2|22|8|0.5146039468575024|0.2511808159829102|3.9430709066147926|0.46073281855805|1|0|False|1|1
73530|1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid|CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21|17|230.267|1.8278|65.12|2|3|0.3076923076923077|1|3|2|17|4|0.6998696580235105|0.345930840745774|3.185204665298551|0.8901583182382471|1|0|True|1|1
73541|4-[(3-fluorophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one|O=C1OC(c2ccccc2)=NC1=Cc1cccc(F)c1|20|267.259|3.170200000000001|38.66|3|0|0.0|2|3|2|20|0|0.6189083077406909|0.3904460581600038|2.013994840484276|-1.4643777715881794|1|0|False|1|1
73542|4-[(4-fluorophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one|O=C1OC(c2ccccc2)=NC1=Cc1ccc(F)cc1|20|267.259|3.170200000000001|38.66|3|0|0.0|2|3|2|20|0|0.6189083077406909|0.3904460581600038|1.943856909449794|-1.3289929694708496|1|0|False|1|1
73545|(2S,3R,4S,5R)-2-(2,4-dihydroxyphenyl)-5-(hydroxymethyl)oxolane-3,4-diol|OCC1OC(c2ccc(O)cc2O)C(O)C1O|17|242.227|-0.7482|110.38|6|5|0.4545454545454545|2|2|1|17|8|0.4665818323967254|0.1958833108542694|3.464399965770696|2.283360165741758|1|0|False|1|1
73548|2-methoxy-4-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)phenol|CC=Cc1cc(OC)c2c(c1)C(C)C(c1ccc(O)c(OC)c1)O2|24|326.3920000000001|4.679700000000005|47.92|4|1|0.3|4|3|2|24|4|0.8860222651457136|0.6960819981661573|3.2798489155766006|1.78757038589585|1|0|False|1|1
73549|indolo[2,1-b]quinazoline-6,12-dione|O=C1c2ccccc2-n2c1nc1ccccc1c2=O|19|248.241|1.9301|51.96|4|0|0.0|0|4|3|19|0|0.4775160083809333|0.4637039853926451|1.9386388735944493|0.0316979680751158|1|0|False|1|1
73550|3-(1,3,4-thiadiazol-2-yl)-2-thiophen-2-yl-1,3-thiazolidin-4-one|O=C1CSC(c2cccs2)N1c1nncs1|16|269.376|2.3782000000000005|46.09|6|0|0.2222222222222222|2|3|2|16|2|0.8394782057097124|0.4575342321169163|3.3781441812922406|-2.317641755174844|1|0|False|1|1
73571|(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one|COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O|21|286.2830000000001|2.8129|75.99000000000001|5|2|0.1875|2|3|2|21|2|0.8874343900434254|0.6584217777079107|2.737037173750485|1.504447763761105|1|0|False|1|1
73582|3-phenyl-5-(prop-2-ynoxymethyl)-1,3-oxazolidin-2-one|C#CCOCC1CN(c2ccccc2)C(=O)O1|17|231.251|1.6616|38.77|3|0|0.3076923076923077|4|2|1|17|2|0.5840559046387346|0.2975386009066853|2.806283624502459|-1.2493021262683528|1|0|False|1|1
73584|(2S)-2-[[2-[3-(furan-2-yl)prop-2-enoylamino]acetyl]amino]-4-methylpentanamide|CC(C)CC(NC(=O)CNC(=O)C=Cc1ccco1)C(N)=O|22|307.3500000000001|0.4252000000000001|114.43|4|3|0.4|8|1|1|22|2|0.6038824747474081|0.4280500418730458|2.7761148896445764|-0.7794479103996637|1|0|False|1|1
73585|(4S,5S)-3,4-dimethyl-2,5-diphenyl-1,3-oxazolidine|CC1C(c2ccccc2)OC(c2ccccc2)N1C|19|253.345|3.777000000000003|12.47|2|0|0.2941176470588235|2|3|2|19|6|0.8073317033486435|0.2436224913764534|3.064852288160437|0.390831017826058|1|0|False|1|1
73603|6-(6-methoxy-1,3-benzodioxol-5-yl)-6,7-dihydrofuro[3,2-g]chromen-5-one|COc1cc2c(cc1C1COc3cc4occc4cc3C1=O)OCO2|25|338.3150000000001|3.5290000000000026|67.13000000000001|6|0|0.2105263157894736|2|5|3|25|2|0.7120153453855195|0.5896784786671262|3.1793370257472144|1.3348329446204996|1|0|False|1|1
73607|(2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one|COc1cc2c(c(OC3OC(CO)C(O)C(O)C3O)c1)C(=O)CC(c1ccc(O)cc1)O2|32|448.4240000000002|0.2859999999999997|155.14|10|5|0.4090909090909091|5|4|2|32|12|0.4308250629303499|0.21579959808093|3.9671882420526696|1.9889928245315784|1|0|False|1|1
73627|2,2,2-trifluoro-N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide|COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1C(NC(=O)C(F)(F)F)CC2|31|439.38600000000014|3.1110000000000007|94.09|6|2|0.3333333333333333|4|3|2|31|2|0.7605777893326725|0.7857636123955432|3.175442488807472|0.7951705017134677|1|0|False|1|1
73631|(1R,2S,6S,7S,9R)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane|COC1OC2COC(c3ccccc3)OC2C2OC(c3ccccc3)OC12|27|370.40100000000007|2.9547000000000017|55.38000000000001|6|0|0.4285714285714285|3|5|2|27|14|0.8280832604658154|0.5753346139500755|3.907343059211481|0.7696162440390039|1|0|False|1|1
73635|(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one|COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O|22|302.28200000000004|2.518500000000001|96.22|6|3|0.1875|2|3|2|22|2|0.7885404127535282|0.5545280015150632|2.889922518900568|1.7412430520614317|1|0|False|1|1
73640|7-fluoro-8-imidazol-1-yl-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid|CC1CCc2c(-n3ccnc3)c(F)cc3c(=O)c(C(=O)O)cn1c23|24|327.315|2.5317|77.12|5|1|0.2352941176470588|2|4|3|24|2|0.7844869718441333|0.743926311627476|3.244284669398469|-0.7604725104624291|1|0|False|1|1
73642|(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol|OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O|28|390.388|0.4468999999999994|139.84|8|6|0.3|5|3|2|28|10|0.4045122533291335|0.2377276569094234|3.689979690164276|1.7457865826317107|0|0|False|1|1
73648|5-hydroxy-6,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one|COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1OC|28|388.3720000000001|3.208600000000001|96.59000000000002|8|1|0.25|6|3|3|28|0|0.6876342088718868|0.6631375600546215|2.3998746775297946|0.9973388720192572|1|0|False|1|1
73649|7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol|CC1(C)C=Cc2cc3c(cc2O1)OC1c2ccc(O)cc2OCC31|24|322.36000000000007|4.186100000000003|47.92|4|1|0.3|0|5|2|24|4|0.7900344440174772|0.5433432173845428|3.775779959354367|2.8842078952249626|1|0|False|1|1
73651|(1R,2S,3R)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol|Nc1ncnc2c1ncn2C1CCC(O)C1O|17|235.247|-0.5348000000000003|110.08|7|3|0.5|1|3|2|17|6|0.6122774144006|0.3906957490857896|3.6064352236792736|0.9452913467277414|1|0|False|1|1
73652|(1R,2S,3R)-3-(4-aminoimidazo[4,5-c]pyridin-1-yl)cyclopentane-1,2-diol|Nc1nccc2c1ncn2C1CCC(O)C1O|17|234.259|0.0701999999999999|97.19|6|3|0.4545454545454545|1|3|2|17|6|0.648415014665306|0.4568916773972213|3.735207339063889|0.8977890584642|1|0|False|1|1
73653|2,4-dimethoxy-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride|COc1ccc(NC=CC2=[N+](C)c3ccccc3C2(C)C)c(OC)c1|25|337.4430000000001|4.335600000000003|33.5|3|1|0.2857142857142857|5|3|2|25|0|0.8243397381910983|0.5664815949099222|2.6419736537590595|-0.1139109259571839|1|0|False|1|1
73654|2,4-dimethoxy-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline|COc1ccc(NC=CC2=[N+](C)c3ccccc3C2(C)C)c(OC)c1|25|337.4430000000001|4.335600000000003|33.5|3|1|0.2857142857142857|5|3|2|25|0|0.8243397381910983|0.5664815949099222|2.6419736537590595|-0.1139109259571839|1|0|False|1|1
73655|7-chloro-8-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione|Cc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CC(O)C(O)C(O)CO|27|396.7870000000001|-1.3785800000000004|161.56|9|5|0.375|5|3|1|27|6|0.3295320211330367|0.156817134176371|3.834658131073999|-0.1533422856953999|1|0|False|1|1
73661|(2S,3S,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1|20|282.26000000000005|-2.3978|165.56|10|5|0.5|2|3|2|20|8|0.4032647428703069|0.1495248208911066|3.620699717479072|1.04414881035188|0|0|False|1|1
73662|(2R,3S,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1|20|282.26000000000005|-2.3978|165.56|10|5|0.5|2|3|2|20|8|0.4032647428703069|0.1495248208911066|3.620699717479072|1.04414881035188|0|0|False|1|1
73665|N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide|CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1|23|376.6710000000001|4.602400000000004|47.36|4|0|0.3333333333333333|6|2|2|23|0|0.7398280148412185|0.6292080034616362|2.5662424172046023|-1.416008749609635|1|0|False|1|1
73668|2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol|CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1|22|312.29099999999994|3.267100000000002|55.24|4|1|0.3333333333333333|4|2|2|22|2|0.941210378540353|0.7070501079128543|3.0633071973368846|-0.7475503064623816|1|0|False|1|1
73669|2-(3,5-dichlorophenyl)-2-(2,2,2-trichloroethyl)oxirane|Clc1cc(Cl)cc(C2(CC(Cl)(Cl)Cl)CO2)c1|16|320.43000000000006|4.979200000000001|12.53|1|0|0.4|2|2|1|16|2|0.5529247088897079|0.1546820370546694|3.5157526451687886|0.1663374938712999|1|0|False|1|1
73670|3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine|Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1|20|303.152|3.9074000000000018|51.56|4|0|0.0|2|3|3|20|0|0.7200223708327635|0.5590034872591175|2.0823983031190423|-0.808845319815305|1|0|False|1|1
73671|(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol|CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1|20|293.798|3.122300000000001|50.94|4|1|0.4666666666666667|4|2|2|20|4|0.942097828564444|0.6794324388611809|3.164049001227053|-0.670939377747475|1|0|False|1|1
73672|2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide|CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1|24|332.40000000000003|4.0218000000000025|73.59|5|1|0.4444444444444444|7|2|2|24|0|0.8286640604006454|0.8054083671501387|2.5933775592347743|-1.0309943243416584|1|0|False|1|1
73673|(4S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide|CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1|23|352.88700000000017|4.980700000000004|49.41|3|1|0.5294117647058824|2|3|1|23|4|0.8160310410569762|0.3851437139459492|3.147298433354905|-0.684754524306926|1|0|False|1|1
73679|1-hydroxy-6-(2-hydroxybutan-2-yl)-3-(2-methylpropyl)pyrazin-2-one|CCC(C)(O)c1cnc(CC(C)C)c(=O)n1O|17|240.303|1.2966|75.35000000000001|5|2|0.6666666666666666|4|1|1|17|2|0.7776951417593658|0.4936592820379822|3.623349722689985|-0.0564179016628412|1|0|False|1|1
73684|N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-2,2-diethoxyethanamine|CCOC(CNCc1cc(C)c2[nH]c3ccccc3c2c1C)OCC|25|340.4670000000002|4.426640000000004|46.28|3|2|0.4285714285714285|8|3|3|25|0|0.5965185273445077|0.6688487200493668|2.6413665124496664|-0.282801718788656|1|0|False|1|1
73685|3',4',5',6'-tetrahydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O|27|364.3090000000001|3.0770000000000017|116.45000000000002|7|4|0.05|0|5|3|27|0|0.3577065085087696|0.3848679896141098|3.337141785793817|0.7494256491111371|1|0|True|1|1
73697|2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile|N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1|16|204.192|0.0823200000000001|95.16|4|0|0.0|0|1|1|16|0|0.5975005335064915|0.284700581243563|3.43847009863625|-0.1794705441718812|1|0|False|1|1
73698|1,4-dimethylanthracene-9,10-dione|Cc1ccc(C)c2c1C(=O)c1ccccc1C2=O|18|236.27|3.0788400000000014|34.14|2|0|0.125|0|3|2|18|0|0.6007710740937663|0.2663907280642171|1.918255425991914|0.2382422701737889|1|0|True|1|1
73711|3-chloro-4-hydroxynaphthalene-1,2-dione|O=C1C(=O)c2ccccc2C(O)=C1Cl|14|208.6|1.9174|54.370000000000005|3|1|0.0|0|2|1|14|0|0.6630350591904907|0.2971574323535206|2.193055889335863|0.2795698121636429|1|0|True|1|1
73727|ethyl(triphenyl)phosphanium;bromide|CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1|21|291.354|4.000400000000004|0.0|0|0|0.1|4|3|3|21|0|0.6373768385762456|0.3514347092902226|2.124791419109215|-0.0121430814409|1|0|False|1|1
73728|ethyl(triphenyl)phosphanium|CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1|21|291.354|4.000400000000004|0.0|0|0|0.1|4|3|3|21|0|0.6373768385762456|0.3514347092902226|2.124791419109215|-0.0121430814409|1|0|False|1|1
73729|triphenyl(3-phenylprop-2-enyl)phosphanium;chloride|C(=Cc1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1|28|379.463|5.6939000000000055|0.0|0|0|0.037037037037037|6|4|4|28|0|0.3774110516988266|0.3503597128064962|2.262252066228582|0.1263818273007607|0|0|False|1|1
73730|triphenyl(3-phenylprop-2-enyl)phosphanium|C(=Cc1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1|28|379.463|5.6939000000000055|0.0|0|0|0.037037037037037|6|4|4|28|0|0.3774110516988266|0.3503597128064962|2.262252066228582|0.1263818273007607|0|0|False|1|1
73731|(2-ethoxy-2-oxoethyl)-triphenylphosphanium;bromide|CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1|25|349.3900000000001|3.5436000000000023|26.3|2|0|0.1363636363636363|6|3|3|25|0|0.5025594727322721|0.409417454881889|2.3892263678942403|-0.085953521251824|1|0|False|1|1
73732|(2-ethoxy-2-oxoethyl)-triphenylphosphanium|CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1|25|349.3900000000001|3.5436000000000023|26.3|2|0|0.1363636363636363|6|3|3|25|0|0.5025594727322721|0.409417454881889|2.3892263678942403|-0.085953521251824|1|0|False|1|1
73735|4-methyl-N'-(4-methylbenzoyl)benzohydrazide|Cc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1|20|268.31600000000003|2.378240000000001|58.2|2|2|0.125|2|2|2|20|0|0.8215196154990273|0.4227974508250947|1.436732525650605|-0.96907172392819|1|0|False|1|1
73740|3,4-dimethyl-8-nitroquinoline|Cc1cnc2c([N+](=O)[O-])cccc2c1C|15|202.213|2.7598400000000014|56.03|3|0|0.1818181818181818|1|2|2|15|0|0.527358559704084|0.3713144444336416|2.2236892163648925|-0.9121697018539732|1|0|False|1|1
73741|6H-benzo[c][1]benzothiepin-11-one|O=C1c2ccccc2CSc2ccccc21|16|226.3|3.5233000000000017|17.07|2|0|0.0714285714285714|0|3|2|16|0|0.6833141439272895|0.226060276816764|1.9673416013712453|-0.5438932544951562|1|0|False|1|1
73743|4-bromoisoquinoline|Brc1cncc2ccccc12|11|208.058|2.997300000000001|12.89|1|0|0.0|0|2|2|11|0|0.6479326565476233|0.1735072128343969|1.9588118747587675|-0.7244910367627637|1|0|False|1|1
73744|2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole|C(=Cc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2nc3ccccc3o2)cc1|32|414.46400000000017|7.473400000000004|52.06|4|0|0.0|4|6|6|32|0|0.2807176636059724|0.402787457128162|2.101525585963575|-0.5109130270325032|0|1|False|1|1
73745|1-(pyridin-3-yldiazenyl)naphthalen-2-ol|Oc1ccc2ccccc2c1N=Nc1cccnc1|19|249.273|4.355800000000002|57.84|4|1|0.0|2|3|3|19|0|0.6859439004528994|0.6464117217035924|2.3502110314366043|-0.5904362269398526|1|0|True|1|1
73755|(2,3,4,5,6-pentafluorophenyl)-phenylmethanone|O=C(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F|19|272.1719999999999|3.6131|17.07|1|0|0.0|2|2|2|19|0|0.3530487493012021|0.2220082495932835|2.079746681081078|-0.5148095702875422|1|0|False|1|1
73758|4-acetamido-3-nitrobenzoic acid|CC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]|16|224.172|1.2513999999999998|109.54000000000002|4|2|0.1111111111111111|3|1|1|16|0|0.5926131551275999|0.4237299484102471|1.78602979402965|-1.523160625789669|1|0|False|1|1
73765|1-(1,1,2,2-tetrafluoroethoxy)-4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]benzene|CC(C)(c1ccc(OC(F)(F)C(F)F)cc1)c1ccc(OC(F)(F)C(F)F)cc1|29|428.319|6.485900000000004|18.46|2|0|0.3684210526315789|8|2|2|29|0|0.4479738206660678|0.3512154255704429|2.5856754474483346|-0.5367416574354447|0|0|False|1|1
73769|4-amino-2,3,5,6-tetrafluorobenzamide|NC(=O)c1c(F)c(F)c(N)c(F)c1F|14|208.114|0.9241|69.11|2|2|0.0|1|1|1|14|0|0.4090508141622966|0.2614011789738184|2.6343412450327985|-0.6807274550788429|1|0|False|1|1
73773|6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one|CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1|31|415.53700000000015|4.346900000000004|36.02|5|0|0.2692307692307692|5|4|3|31|0|0.5793354323979134|0.6815694221652954|2.6317691776632195|-0.0680824289850193|1|1|True|1|1
73774|5-methyl-2-[4-[2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]-1,3-benzoxazole|Cc1ccc2oc(C=Cc3ccc(-c4nc5cc(C)ccc5o4)cc3)nc2c1|28|366.4200000000001|6.423240000000004|52.06|4|0|0.0833333333333333|3|5|5|28|0|0.3694165653034851|0.4676294732188248|2.358663642223638|-0.8449846090506037|0|0|False|1|1
73775|5-propan-2-yl-2-[4-[2-(5-propan-2-yl-1,3-benzoxazol-2-yl)ethenyl]phenyl]-1,3-benzoxazole|CC(C)c1ccc2oc(C=Cc3ccc(-c4nc5cc(C(C)C)ccc5o4)cc3)nc2c1|32|422.5280000000001|8.053200000000006|52.06|4|0|0.2142857142857142|5|5|5|32|0|0.2873666661063312|0.5115852068032302|2.550669267479549|-0.6364037965573311|0|1|False|1|1
73792|2-bromo-1,3,4,5-tetrafluorobenzene|Fc1cc(F)c(Br)c(F)c1F|11|228.97|3.0055|0.0|0|0|0.0|0|1|1|11|0|0.364072103723546|0.1650364601165106|2.4409893472862425|-1.1362367564536455|1|0|False|1|1
73793|1,3-dibromo-2,4,5,6-tetrafluorobenzene|Fc1c(F)c(Br)c(F)c(Br)c1F|12|307.866|3.768|0.0|0|0|0.0|0|1|1|12|0|0.3887506540776381|0.1801883868507556|2.772345992722709|-0.4440748076441583|1|0|False|1|1
73794|3-bromo-1,2,4,5-tetrafluorobenzene|Fc1cc(F)c(F)c(Br)c1F|11|228.97|3.0055|0.0|0|0|0.0|0|1|1|11|0|0.364072103723546|0.1650364601165106|2.44819923739613|-1.033526332109191|1|0|False|1|1
73801|7-(dimethylamino)-4-hydroxy-3-oxophenoxazin-10-ium-1-carboxylic acid;chloride|CN(C)c1ccc2[nH+]c3c(C(=O)O)cc(=O)c(O)c-3oc2c1|22|301.278|1.1817|105.12|5|2|0.1333333333333333|2|3|1|22|0|0.6886075111211178|0.4453708512781302|3.702736434109834|0.0036234183920181|1|0|False|1|1
73802|7-(dimethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid|CN(C)c1ccc2[nH]c3c(C(=O)O)cc(=O)c(=O)c=3oc2c1|22|300.27000000000004|0.97028|103.61|5|2|0.1333333333333333|2|3|1|22|0|0.6834573960990171|0.4442440668703256|3.120771049494449|0.0339507513268363|1|0|False|1|1
73804|7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxamide|CCN(CC)c1ccc2[nH]c3c(C(N)=O)cc(=O)c(=O)c=3oc2c1|24|327.3400000000001|1.1511800000000003|109.4|5|2|0.2352941176470588|4|3|1|24|0|0.6986578336520876|0.5158582308348996|3.147066370423584|-0.3001470879825542|1|0|False|1|1
73806|3-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-4-hydroxybenzenesulfonic acid|CCN(CC)c1ccc(N=Nc2cc(S(=O)(=O)O)ccc2O)c(O)c1|25|365.41100000000006|3.606100000000003|122.79|7|3|0.25|6|2|2|25|0|0.5307175878862526|0.5866099228921582|2.7873820054074123|-0.974081743554232|1|0|True|1|1
73807|(2-amino-5-bromophenyl)-pyridin-2-ylmethanone|Nc1ccc(Br)cc1C(=O)c1ccccn1|16|277.12100000000004|2.6573|55.98|3|1|0.0|2|2|2|16|0|0.6778274799428372|0.5134055404256979|2.0114930907329462|-1.1188952689622311|1|0|True|1|1
73812|2-butylisoindole-1,3-dione|CCCCN1C(=O)c2ccccc2C1=O|15|203.241|2.0827|37.38|2|0|0.3333333333333333|3|2|1|15|0|0.7051816952331657|0.2232607353852549|1.6065177341885342|-0.8879530739213864|1|0|False|1|1
73814|N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanamine|CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12|21|280.371|3.808500000000002|28.26|2|1|0.2222222222222222|5|3|3|21|0|0.7695100144199188|0.4589839885882565|1.8856907831055607|-0.7755377870166904|1|0|False|1|1
73820|3-(quinolin-8-yldiazenyl)pentane-2,4-dione|CC(=O)C(N=Nc1cccc2cccnc12)C(C)=O|19|255.277|2.865100000000001|71.75|5|0|0.2142857142857142|4|2|2|19|0|0.6225292840413259|0.5991354834532147|2.710762731623211|-0.4558091143075421|1|0|True|1|1
73822|3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one|O=C1CSC(=S)N1c1ccccc1|13|209.295|2.0513|20.31|3|0|0.1111111111111111|1|2|1|13|0|0.6602193905461259|0.2058026999096987|2.1620459870150626|-1.640442117194346|1|0|True|1|1
73829|4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butyl]-1,5-dimethyl-2-phenylpyrazol-3-one|CCCC(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O|32|430.5520000000002|4.214240000000004|53.86|6|0|0.3076923076923077|6|4|4|32|0|0.4600424294316239|0.6355592068506465|2.7180500742887634|-0.4484619744069936|1|1|False|1|1
73833|2-bromoethoxymethylbenzene|BrCCOCc1ccccc1|11|215.09|2.5981000000000005|9.23|1|0|0.3333333333333333|4|1|1|11|0|0.5536458591603787|0.1442709870217376|1.7523743747587694|-0.5221265467192182|1|0|False|1|1
73838|1-(4-bromophenyl)-2-methylpropan-2-amine;hydrochloride|CC(C)(N)Cc1ccc(Br)cc1|12|228.133|2.728900000000001|26.02|1|1|0.4|2|1|1|12|0|0.8269390019859756|0.19458935047803|1.9800780998693768|-0.1154257606938666|1|0|False|1|1
73839|1-(4-bromophenyl)-2-methylpropan-2-amine|CC(C)(N)Cc1ccc(Br)cc1|12|228.133|2.728900000000001|26.02|1|1|0.4|2|1|1|12|0|0.8269390019859756|0.19458935047803|1.9800780998693768|-0.1154257606938666|1|0|False|1|1
73845|1,5-diphenylpentane-1,3,5-trione|O=C(CC(=O)c1ccccc1)CC(=O)c1ccccc1|20|266.296|3.101500000000001|51.21|3|0|0.1176470588235294|6|2|2|20|0|0.5959961974509701|0.4929119232897764|1.7545184134470198|0.11174371795455|1|0|False|1|1
73848|anthracen-9-ylmethanol|OCc1c2ccccc2cc2ccccc12|16|208.26|3.4853000000000014|20.23|1|1|0.0666666666666666|1|3|3|16|0|0.6068392074529543|0.2624788430565073|1.7418555129915383|0.1570452698234124|1|0|False|1|1
73849|1-(2-hydroxyphenyl)-3-phenylpropane-1,3-dione|O=C(CC(=O)c1ccccc1O)c1ccccc1|18|240.258|2.847900000000001|54.370000000000005|3|1|0.0666666666666666|4|2|2|18|0|0.6600275115235842|0.559694000582895|1.708590991602776|0.0214406258491666|1|0|False|1|1
73851|(2-hydroxy-5-methylphenyl)-phenylmethanone|Cc1ccc(O)c(C(=O)c2ccccc2)c1|16|212.248|2.931620000000001|37.3|2|1|0.0714285714285714|2|2|2|16|0|0.7769533037268398|0.3544918145048286|1.5331269368867917|-0.3646917588246125|1|0|False|1|1
73852|(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methanone|O=C(c1ccc(O)cc1)c1ccc(O)cc1O|17|230.219|2.0344|77.76|4|3|0.0|2|2|2|17|0|0.6896654663120725|0.5363949494438744|1.832300624393748|0.3264857708284707|1|0|False|1|1
73859|N-[4-(1-benzylpiperidin-4-yl)phenyl]propanamide|CCC(=O)Nc1ccc(C2CCN(Cc3ccccc3)CC2)cc1|24|322.45200000000006|4.414700000000004|32.34|2|1|0.3809523809523809|5|3|2|24|0|0.8838333823393081|0.4514293793601483|1.725105990803204|-1.3883427906103252|1|0|False|1|1
73864|4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol|Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1|23|336.23099999999994|4.5085000000000015|40.46|2|2|0.2|2|2|2|23|0|0.7924925834243138|0.420604561562702|2.2099911860127897|-0.0620894827008304|1|0|False|1|1
73865|(2-amino-5-bromophenyl)-(2-fluorophenyl)methanone|Nc1ccc(Br)cc1C(=O)c1ccccc1F|17|294.12300000000005|3.4014000000000006|43.09|2|1|0.0|2|2|2|17|0|0.6811151298118979|0.4023900744058206|1.84232877496658|-1.2409465457740412|1|0|True|1|1
73870|diphenyliodanium;chloride|c1ccc([I+]c2ccccc2)cc1|13|281.116|-0.185|0.0|0|0|0.0|2|2|2|13|0|0.6697294708589172|0.2608519886510855|2.253714325169751|-0.1336256359587|1|0|False|1|1
73871|diphenyliodanium;bromide|c1ccc([I+]c2ccccc2)cc1|13|281.116|-0.185|0.0|0|0|0.0|2|2|2|13|0|0.6697294708589172|0.2608519886510855|2.253714325169751|-0.1336256359587|1|0|False|1|1
73872|9-butylcarbazole|CCCCn1c2ccccc2c2ccccc21|17|223.319|4.594600000000003|4.93|1|0|0.25|3|3|3|17|0|0.6114768247436728|0.3444593659977815|1.60207673568671|-0.5943508129960412|1|0|False|1|1
73873|9-propan-2-ylcarbazole|CC(C)n1c2ccccc2c2ccccc21|16|209.292|4.375400000000004|4.93|1|0|0.2|1|3|3|16|0|0.5603404966949926|0.2927446395870555|1.7161200472546874|-0.6557590465094499|1|0|False|1|1
73875|2,4,6-triphenylpyrylium;perchlorate|c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1|24|309.388|6.561700000000005|11.3|0|0|0.0|3|4|4|24|0|0.3898746239850844|0.198814532190784|1.8991740615234|-0.0939047357956708|0|0|False|1|1
73876|2,4,6-triphenylpyrylium|c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1|24|309.388|6.561700000000005|11.3|0|0|0.0|3|4|4|24|0|0.3898746239850844|0.198814532190784|1.8991740615234|-0.0939047357956708|0|0|False|1|1
73878|N-benzylbenzamide|O=C(NCc1ccccc1)c1ccccc1|16|211.264|2.616600000000001|29.1|1|1|0.0714285714285714|3|2|2|16|0|0.8303445311416687|0.2993358768849518|1.1418574769849918|-1.1206921596013124|1|0|False|1|1
73879|methyl(diphenyl)phosphane|CP(c1ccccc1)c1ccccc1|14|200.221|2.749100000000001|0.0|0|0|0.0769230769230769|2|2|2|14|0|0.6537567100138358|0.2532282272896638|2.217840060363809|-0.1062488946389928|1|0|False|1|1
73880|4-phenylmethoxybenzoic acid|O=C(O)c1ccc(OCc2ccccc2)cc1|17|228.247|2.963800000000001|46.53|2|1|0.0714285714285714|4|2|2|17|0|0.8746049821659505|0.4345411544167122|1.2839281203020931|-0.4751888116155882|1|0|False|1|1
73883|2-phenyliodoniobenzoate|O=C([O-])c1ccccc1[I+]c1ccccc1|16|324.117|-1.821499999999998|40.13|2|0|0.0|3|2|2|16|0|0.6240314643412519|0.338190587008093|2.983891953609202|-0.305149154419375|1|0|False|1|1
73884|(2-carboxyphenyl)-phenyliodanium|O=C(O)c1ccccc1[I+]c1ccccc1|16|325.125|-0.4867999999999997|37.3|1|1|0.0|3|2|2|16|0|0.7739196802597617|0.3378596996744406|2.482688274679436|-0.1151756285796749|1|0|False|1|1
73889|10-thia-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene|c1ccc2c(c1)ccc1cc3sc4ccccc4c3nc12|21|285.37100000000004|5.755900000000001|12.89|2|0|0.0|0|5|5|21|0|0.3297556739625417|0.1818137746906767|2.096689774278323|-0.8828668441474475|0|0|False|1|1
73890|10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene|c1ccc2c(c1)ccc1nc3c(cc12)sc1ccccc13|21|285.371|5.755900000000002|12.89|2|0|0.0|0|5|5|21|0|0.3297556739625417|0.1818137746906767|2.0177688951574453|-1.052559627648867|0|0|False|1|1
73896|1,3-bis(4-fluorophenyl)propane-1,3-dione|O=C(CC(=O)c1ccc(F)cc1)c1ccc(F)cc1|19|260.239|3.4205000000000023|34.14|2|0|0.0666666666666666|4|2|2|19|0|0.6231700833244482|0.3492980895813872|1.649998435541935|-0.5481034991275262|1|0|False|1|1
73902|N-(5-phenyliminopenta-1,3-dienyl)aniline;hydrochloride|C(=CC=Nc1ccccc1)C=CNc1ccccc1|19|248.329|4.570900000000003|24.39|2|1|0.0|5|2|2|19|0|0.6079601561872588|0.3904669992703898|2.480230320042736|-0.5834572849223738|1|0|False|1|1
73903|N-(5-phenyliminopenta-1,3-dienyl)aniline|C(=CC=Nc1ccccc1)C=CNc1ccccc1|19|248.329|4.570900000000003|24.39|2|1|0.0|5|2|2|19|0|0.6079601561872588|0.3904669992703898|2.480230320042736|-0.5834572849223738|1|0|False|1|1
73908|9-butylanthracene|CCCCc1c2ccccc2cc2ccccc12|18|234.342|5.335600000000004|0.0|0|0|0.2222222222222222|3|3|3|18|0|0.5367984065267492|0.3136094615915903|1.7044102010281996|-0.0258893153444|0|0|False|1|1
73910|[chloro(phenyl)phosphoryl]benzene|O=P(Cl)(c1ccccc1)c1ccccc1|15|236.63800000000003|3.154300000000001|17.07|1|0|0.0|2|2|2|15|0|0.7323938390310036|0.2130303585031434|2.2985377699667087|-0.2315565129651999|1|0|False|1|1
73920|5,12-dihydroquinolino[2,3-b]acridine-6,7,13,14-tetrone|O=C1c2[nH]c3ccccc3c(=O)c2C(=O)c2[nH]c3ccccc3c(=O)c21|26|342.31000000000006|2.145|99.86|4|2|0.0|0|5|4|26|0|0.4502127151201358|0.5659821535436865|2.569394933007761|0.2956626942406153|1|0|True|1|1
73921|4-benzoylbenzonitrile|N#Cc1ccc(C(=O)c2ccccc2)cc1|16|207.23200000000003|2.7892800000000006|40.86|2|0|0.0|2|2|2|16|0|0.7102713435876672|0.3024249879347895|1.50128493019783|-1.0002937117213122|1|0|False|1|1
73922|2-acetyloxy-5-bromobenzoic acid|CC(=O)Oc1ccc(Br)cc1C(=O)O|14|259.05499999999995|2.0726|63.60000000000001|3|1|0.1111111111111111|2|1|1|14|0|0.6518605917785083|0.3622523401064855|1.8205521033636565|-0.1619178659069499|1|0|False|1|1
73923|2-acetyloxy-5-iodobenzoic acid|CC(=O)Oc1ccc(I)cc1C(=O)O|14|306.05500000000006|1.9147|63.60000000000001|3|1|0.1111111111111111|2|1|1|14|0|0.514926857742133|0.3805748062248867|2.0252618746734274|-0.4736564390593784|1|0|False|1|1
73924|3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol|COc1cc(C=CCO)cc(OC)c1OC|16|224.256|1.7178999999999998|47.92|4|1|0.3333333333333333|5|1|1|16|0|0.826866370482807|0.4432482208507432|2.0387967270965834|1.0259308357798376|1|0|False|1|1
73928|1,2,3,4,5,6-hexachloro-7-methoxynaphthalene|COc1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c(Cl)c1Cl|18|364.8700000000001|6.7688|9.23|1|0|0.0909090909090909|1|2|2|18|0|0.4004987570701431|0.1942850570400867|2.713602660034468|0.2820324679664611|0|0|False|1|1
73931|1-isothiocyanato-4-phenylbenzene|S=C=Nc1ccc(-c2ccccc2)cc1|15|211.289|4.087900000000003|12.36|2|0|0.0|2|2|2|15|0|0.5380877002845047|0.2328020617183841|1.948062489433287|-0.7021208008004732|1|0|False|1|1
73933|2-amino-4-(trifluoromethyl)benzenesulfonic acid|Nc1cc(C(F)(F)F)ccc1S(=O)(=O)O|15|241.19000000000003|1.5343|80.39|3|2|0.1428571428571428|1|1|1|15|0|0.5768312180926453|0.3370841105404984|2.176025831354524|-1.13425818655378|1|0|False|1|1
73938|2-(N-ethylanilino)ethyl-trimethylazanium;chloride|CCN(CC[N+](C)(C)C)c1ccccc1|15|207.341|2.2191|3.24|1|0|0.5384615384615384|5|1|1|15|0|0.6692180570078822|0.2325748927306652|2.2764700794042927|-0.669535769967993|1|0|False|1|1
73939|2-(N-ethylanilino)ethyl-trimethylazanium|CCN(CC[N+](C)(C)C)c1ccccc1|15|207.341|2.2191|3.24|1|0|0.5384615384615384|5|1|1|15|0|0.6692180570078822|0.2325748927306652|2.2764700794042927|-0.669535769967993|1|0|False|1|1
73941|4-methylsulfonyl-2-nitrophenol|CS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1|14|217.202|0.7039|97.51|5|1|0.1428571428571428|2|1|1|14|0|0.5805282381846318|0.403495098225992|1.994319047230599|-1.5325010867757|1|0|False|1|1
73944|5-fluoro-2,4-dinitroaniline|Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]|14|201.113|1.2243|112.3|5|1|0.0|2|1|1|14|0|0.4387149192405367|0.3895264182475105|2.339342124153676|-1.4169362369959786|1|0|False|1|1
73957|4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride|CCCCOc1ccc(OCCCN2CCOCC2)cc1|21|293.4069999999999|2.966600000000001|30.930000000000003|4|0|0.6470588235294118|9|2|1|21|0|0.6550248398751946|0.3148388506216745|1.7672609901592171|-1.1120306077955666|1|0|False|1|1
73988|2-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid|CC1(C)CCC(OC(=O)c2ccccc2C(=O)O)CC1|20|276.33200000000005|3.510400000000001|63.60000000000001|3|1|0.5|3|2|1|20|0|0.8579721706347445|0.4044621402369414|2.1125199911956347|0.5901853249969451|1|0|False|1|1
73989|3,6-dibromohexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(22),2,4,6,9(23),10,12(24),13,15,17,20-undecaene-8,19-dione|O=C1c2ccccc2-c2ccc3c4c(ccc1c24)-c1c(Br)ccc(Br)c1C3=O|28|490.15|6.787600000000004|34.14|2|0|0.0|0|6|4|28|0|0.2352192561907459|0.3135778367556555|2.5517038908165084|0.1803048244316071|0|0|False|1|1
73991|disodium;4-[[4-hydroxy-9,10-dioxo-3-(4-sulfonatoanilino)anthracen-1-yl]amino]benzenesulfonate|O=C1c2ccccc2C(=O)c2c(O)c(Nc3ccc(S(=O)(=O)[O-])cc3)cc(Nc3ccc(S(=O)(=O)[O-])cc3)c21|39|564.5530000000001|3.463000000000001|192.83|11|3|0.0|6|5|4|39|0|0.1552882778907341|0.304250582483837|3.0573781349797216|-0.1804946480273589|0|0|True|1|1
73993|barium(2+);2-[(2-oxido-3,6-disulfonatonaphthalen-1-yl)diazenyl]benzoate|O=C([O-])c1ccccc1N=Nc1c([O-])c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12|30|448.39000000000016|0.5005000000000003|202.31|11|0|0.0|5|3|3|30|0|0.3929962551610485|0.2879279703125583|3.894791981456139|-0.6834428655925033|0|0|True|1|1
73994|bis[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-1-yl]methanol|CCNc1ccc(C(O)(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc12|37|495.7110000000002|7.248200000000008|38.74|4|2|0.3333333333333333|11|4|4|37|0|0.2150228511112059|0.5411662989573602|2.649872549015301|-0.6005119033065595|0|1|True|1|1
73995|4-(9H-carbazol-3-ylimino)cyclohexa-2,5-dien-1-one|O=C1C=CC(=Nc2ccc3[nH]c4ccccc4c3c2)C=C1|21|272.307|4.088700000000002|45.22|2|1|0.0|1|4|3|21|0|0.6661985170693439|0.4088181071200355|2.527434935568646|-0.107234090720238|1|0|True|1|1
74015|4-[2-bromoethyl(3-bromopropyl)amino]benzenesulfonamide|NS(=O)(=O)c1ccc(N(CCBr)CCCBr)cc1|18|400.1360000000001|2.3203000000000005|63.400000000000006|3|1|0.4545454545454545|7|1|1|18|0|0.7152431752309976|0.488425780956127|2.504384028817661|-1.3156665717363218|1|0|False|1|1
74022|1,2,4-trichloro-3-(chloromethyl)benzene|ClCc1c(Cl)ccc(Cl)c1Cl|11|229.921|4.385600000000001|0.0|0|0|0.1428571428571428|1|1|1|11|0|0.4953280840652755|0.1730779201611073|2.159018903936486|-0.940486923318009|1|0|False|1|1
74024|4-nitro-1-oxidoquinolin-1-ium-6-carboxylic acid|O=C(O)c1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-]|17|234.167|1.0795999999999997|107.38|4|1|0.0|2|2|2|17|0|0.3617342359265971|0.5532754811009095|2.6825522005696527|-0.3536038138620588|1|0|True|1|1
74029|4-methyl-2-[(2-nitrophenyl)diazenyl]phenol|Cc1ccc(O)c(N=Nc2ccccc2[N+](=O)[O-])c1|19|257.249|4.024220000000002|88.09|5|1|0.0769230769230769|3|2|2|19|0|0.5111771516603943|0.6795238261141735|2.3799807287204526|-1.0656807704765685|1|0|True|1|1
74030|3-methyl-4-phenyldiazenylphenol|Cc1cc(O)ccc1N=Nc1ccccc1|16|212.252|4.1160200000000025|44.95|3|1|0.0769230769230769|2|2|2|16|0|0.747612086399784|0.4584868696255571|2.128988274679436|-0.4730056514649313|1|0|True|1|1
74034|2-(1H-indol-3-yl)-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide|O=C(Cc1c[nH]c2ccccc12)NN1C(=O)CSC1=S|20|305.384|1.6019|65.2|4|2|0.1538461538461538|3|3|2|20|0|0.8455546310116816|0.6809813732759884|2.55344292089751|-1.3355041059265311|1|0|True|1|1
74043|4-hydroxy-3,5-dimethoxybenzohydrazide|COc1cc(C(=O)NN)cc(OC)c1O|15|212.205|0.0128999999999998|93.81|5|3|0.2222222222222222|3|1|1|15|0|0.3726247393897545|0.3939364088488722|1.9476338880346875|-0.3140647631516933|1|0|False|1|1
74045|1-(4-methylphenyl)sulfonyl-3-piperidin-1-ylurea|Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCC2)cc1|20|297.38000000000005|1.3838199999999994|78.50999999999999|4|2|0.4615384615384615|3|2|1|20|0|0.8833311857805227|0.481306221675005|2.125927608578252|-1.3219476248046953|1|0|False|1|1
74050|2,5-diphenylthiophene|c1ccc(-c2ccc(-c3ccccc3)s2)cc1|17|236.339|5.082100000000003|0.0|1|0|0.0|2|3|3|17|0|0.5816047445925169|0.3232493594904102|1.454057709116741|-0.4502273593448294|0|0|False|1|1
74060|1,4,4-triphenylbuta-1,3-dienylbenzene|C(C=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1|28|358.48400000000004|7.250200000000007|0.0|0|0|0.0|5|4|4|28|0|0.3295620648576137|0.3363505957480696|1.517318297722019|0.0055875256923535|0|0|False|1|1
74062|9-bromoanthracene|Brc1c2ccccc2cc2ccccc12|15|257.13000000000005|4.755500000000002|0.0|0|0|0.0|0|3|3|15|0|0.5093585551306543|0.2655231484558029|1.6693866153074133|-0.1779861583648266|1|0|False|1|1
74063|1-amino-2-bromo-4-(2-methylanilino)anthracene-9,10-dione|Cc1ccccc1Nc1cc(Br)c(N)c2c1C(=O)c1ccccc1C2=O|26|407.26700000000017|4.858720000000003|72.19|4|2|0.0476190476190476|2|4|3|26|0|0.4658726193078563|0.7839453638147227|2.2527123134889493|-0.4703226880737113|1|1|True|1|1
74064|1-amino-4-anilino-2-bromoanthracene-9,10-dione|Nc1c(Br)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O|25|393.2400000000002|4.550300000000002|72.19|4|2|0.0|2|4|3|25|0|0.4904094342328182|0.7763880809939999|2.1800711711712246|-0.3436173855615879|1|0|True|1|1
74069|2,4-dinitro-N-(propan-2-ylideneamino)aniline|CC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|17|238.20299999999995|2.3107|110.67000000000002|6|1|0.2222222222222222|4|1|1|17|0|0.4911042704645315|0.4405667326895442|2.363808120302094|-1.6390988767228118|1|0|False|1|1
74070|N-(cinnamylideneamino)-3-phenylprop-2-en-1-imine|C(=Cc1ccccc1)C=NN=CC=Cc1ccccc1|20|260.34|4.469800000000004|24.72|2|0|0.0|5|2|2|20|0|0.5594977771844036|0.3326782138831813|2.44884813004621|-0.108924649668335|1|0|True|1|1
74071|1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol|CC1(C)CC2(CC(C)(C)c3ccc(O)cc32)c2cc(O)ccc21|23|308.42100000000005|4.7465000000000055|40.46|2|2|0.4285714285714285|0|4|2|23|0|0.7372901024096498|0.3650573638303028|3.296827459277808|0.7692611109150913|1|0|False|1|1
74077|4,5,6,7-tetrachloroisoindole-1,3-dione|O=C1NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21|15|284.913|3.1838|46.17|2|1|0.0|0|2|1|15|0|0.4517784228445932|0.2558399485574518|2.7604561957269933|-0.1303106256437266|1|0|False|1|1
74083|9-oxofluorene-1-carboxylic acid|O=C(O)c1cccc2c1C(=O)c1ccccc1-2|17|224.215|2.5962000000000005|54.37|2|1|0.0|1|3|2|17|0|0.690764714087557|0.3663789739443467|1.7684021587636334|0.1607269485954235|1|0|False|1|1
74085|5,8-dichloronaphthalen-1-ol|Oc1cccc2c(Cl)ccc(Cl)c12|13|213.063|3.8522000000000016|20.23|1|1|0.0|0|2|2|13|0|0.7039916110388|0.2301203372811546|1.942443596162672|-0.244414843169223|1|0|False|1|1
74100|2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole|Fc1ccc(-c2nnc(-c3ccccc3)o2)cc1|18|240.23700000000005|3.5427000000000017|38.92|3|0|0.0|2|3|3|18|0|0.6872531745082738|0.4184607430212364|1.6266366161225392|-1.2389698232046165|1|0|False|1|1
74101|(2-aminophenyl)-(2-fluorophenyl)methanone|Nc1ccccc1C(=O)c1ccccc1F|16|215.227|2.6389000000000014|43.09|2|1|0.0|2|2|2|16|0|0.6177786078922561|0.3680824139010866|1.648093090732946|-0.9035971536425752|1|0|True|1|1
74106|2-bromo-N-[4-chloro-2-(2-fluorobenzoyl)phenyl]acetamide|O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F|21|370.6050000000001|4.043500000000002|46.17|2|1|0.0666666666666666|4|2|2|21|0|0.6519262544669265|0.5038018979776253|1.961142028920232|-1.752627172411524|1|0|False|1|1
74117|N-(cyclohexylideneamino)-2,4-dinitroaniline|O=[N+]([O-])c1ccc(NN=C2CCCCC2)c([N+](=O)[O-])c1|20|278.2679999999999|3.235000000000002|110.67000000000002|6|1|0.4166666666666667|4|2|1|20|0|0.670881223330236|0.4640439913453715|2.4075534327540744|-1.5584954143412555|1|0|False|1|1
74121|(4-hexadecylsulfonylphenyl)hydrazine|CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(NN)cc1|27|396.641|6.227200000000005|72.19|4|2|0.7272727272727273|17|1|1|27|0|0.1859735032808394|0.4341648295751684|2.140370717082776|-0.8482656543966779|0|0|False|1|1
74122|1-N-octyl-4-N-phenylbenzene-1,4-diamine|CCCCCCCCNc1ccc(Nc2ccccc2)cc1|22|296.458|6.202600000000006|24.06|2|2|0.4|10|2|2|22|0|0.5097561150949667|0.319651292892444|1.6594234755299515|-0.5965929336963591|0|0|True|1|1
74127|1,4-bis(dibromomethyl)benzene|BrC(Br)c1ccc(C(Br)Br)cc1|12|421.752|5.263400000000002|0.0|0|0|0.25|2|1|1|12|0|0.5711879632740557|0.2224254287880827|2.7436769542611703|-0.0184745708882583|0|0|False|1|1
74145|2,6-dinitroanthracene-9,10-dione|O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2ccc([N+](=O)[O-])cc21|22|298.21000000000004|2.2784000000000004|120.42000000000002|6|0|0.0|2|3|2|22|0|0.5282100395644984|0.4775334540967317|2.151572587955988|-0.3665431632891817|1|0|True|1|1
74146|1,6-dinitroanthracene-9,10-dione|O=C1c2cc([N+](=O)[O-])ccc2C(=O)c2c1cccc2[N+](=O)[O-]|22|298.21000000000004|2.2784000000000004|120.42000000000002|6|0|0.0|2|3|2|22|0|0.5282100395644984|0.4775334540967316|2.205404126417527|-0.5067722531098635|1|0|True|1|1
74147|1,7-dinitroanthracene-9,10-dione|O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1cccc2[N+](=O)[O-]|22|298.21000000000004|2.2784000000000004|120.42000000000002|6|0|0.0|2|3|2|22|0|0.5282100395644984|0.4775334540967316|2.205404126417527|-0.5067722531098635|1|0|True|1|1
74156|N-phenyl-N-piperidin-4-ylacetamide|CC(=O)N(c1ccccc1)C1CCNCC1|16|218.29999999999995|1.7915|32.34|2|1|0.4615384615384615|2|2|1|16|0|0.8204948284638365|0.2402259140497893|2.140224729528933|-0.8782896735676746|1|0|False|1|1
74159|1-decylpyridin-1-ium;chloride|CCCCCCCCCC[n+]1ccccc1|16|220.38|4.114800000000003|3.88|0|0|0.6666666666666666|9|1|1|16|0|0.4352994767003785|0.1859882104751358|2.13968497289334|0.0958057827903187|1|0|False|1|1
74160|1-decylpyridin-1-ium|CCCCCCCCCC[n+]1ccccc1|16|220.38|4.114800000000003|3.88|0|0|0.6666666666666666|9|1|1|16|0|0.4352994767003785|0.1859882104751358|2.13968497289334|0.0958057827903187|1|0|False|1|1
74165|N,N-dimethyl-4-(2-quinolin-2-ylethenyl)aniline|CN(C)c1ccc(C=Cc2ccc3ccccc3n2)cc1|21|274.367|4.471200000000003|16.130000000000003|2|0|0.1052631578947368|3|3|3|21|0|0.7001570595752046|0.3135409587059097|1.9987003669643268|-0.8441667226493046|1|0|True|1|1
74177|diphenyl(pyridin-4-yl)methanol|OC(c1ccccc1)(c1ccccc1)c1ccncc1|20|261.324|3.365800000000002|33.120000000000005|2|1|0.0555555555555555|3|3|3|20|0|0.7838480681217027|0.4315075916596437|1.9266918058216849|-0.382454880654855|1|0|False|1|1
74178|2,6-ditert-butyl-4-(sulfanylmethyl)phenol|CC(C)(C)c1cc(CS)cc(C(C)(C)C)c1O|17|252.423|4.417000000000004|20.23|2|2|0.6|1|1|1|17|0|0.7090573444465338|0.2155198242252548|2.537558889532864|0.0853991180824411|1|0|False|1|1
74181|2,6-bis[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol|Cc1ccc(O)c(Cc2cc(C)cc(Cc3cc(C)ccc3O)c2O)c1|26|348.44200000000006|4.9102600000000045|60.69|3|3|0.217391304347826|4|3|3|26|0|0.6276549527478676|0.650956482141103|2.289172999535827|0.3524651412702577|1|0|False|1|1
74184|2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol|CC(C)(C)c1cc(CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O|33|470.76300000000026|8.721200000000003|40.46|3|2|0.6|4|2|2|33|0|0.4691356881170248|0.6080090233274399|2.536851534686756|-0.1735655874932302|0|0|False|1|1
74186|2-(2-thiophen-2-ylethyl)benzoic acid|O=C(O)c1ccccc1CCc1cccs1|16|232.304|3.2315000000000023|37.3|2|1|0.1538461538461538|4|2|2|16|0|0.8783092870418097|0.4129145761710592|1.845674896753016|-1.2289535033660748|1|0|False|1|1
74195|1-tert-butyl-4-(4-tert-butylphenyl)benzene|CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1|20|266.428|5.948600000000006|0.0|0|0|0.4|1|2|2|20|0|0.5981236841465336|0.2541150178580452|1.4002946803569305|-0.4625319905437449|0|0|False|1|1
74200|1-phenothiazin-10-ylethanone|CC(=O)N1c2ccccc2Sc2ccccc21|17|241.315|3.8358000000000017|20.31|2|0|0.0714285714285714|0|3|2|17|0|0.6981912489364339|0.2385961824883833|2.02121885813569|-0.7222861360903412|1|0|False|1|1
74210|tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene|c1cc2ccc1CCc1ccc(cc1)CC2|16|208.304|3.570400000000002|0.0|0|0|0.25|0|6|2|16|0|0.6205941307186988|0.2291527240096597|3.7327809904150966|0.6714532536373063|1|0|False|1|1
74215|2-[(4-hydroxyphenyl)diazenyl]benzoic acid|O=C(O)c1ccccc1N=Nc1ccc(O)cc1|18|242.234|3.5058000000000016|82.25|4|2|0.0|3|2|2|18|0|0.8077164695773624|0.6559271131373976|2.1321747020100137|-0.4245505027639333|1|0|True|1|1
74216|N-dodecyl-4-methylbenzenesulfonamide|CCCCCCCCCCCCNS(=O)(=O)c1ccc(C)cc1|23|339.5450000000001|5.194220000000005|46.17|2|1|0.6842105263157895|13|1|1|23|0|0.502396321647296|0.2651619583880055|1.7993714889501646|-0.9208454738557742|0|0|False|1|1
74220|2-ethyl-2-phenylpropanedioic acid|CCC(C(=O)O)(C(=O)O)c1ccccc1|15|208.213|1.5036000000000005|74.6|2|2|0.2727272727272727|4|1|1|15|0|0.7351566695693895|0.3248945482207688|2.234276964957763|-0.0385543859179866|1|0|False|1|1
74223|1,3-bis(4-phenoxyphenoxy)benzene|c1ccc(Oc2ccc(Oc3cccc(Oc4ccc(Oc5ccccc5)cc4)c3)cc2)cc1|34|446.5020000000001|8.8558|36.92|4|0|0.0|8|5|5|34|0|0.2384817623795569|0.4515325971474656|1.4036588361982574|-0.2157574227125911|0|1|False|1|1
74237|1-(4-fluorophenyl)sulfonyl-4-methylbenzene|Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1|17|250.294|2.966920000000001|34.14|2|0|0.0769230769230769|2|2|2|17|0|0.7678110761562945|0.3025961216268547|1.5153827847865475|-1.4839943321682236|1|0|False|1|1
74238|1-nitro-3-(1,1,2,2-tetrafluoroethoxy)benzene|O=[N+]([O-])c1cccc(OC(F)(F)C(F)F)c1|16|239.124|2.831500000000001|52.370000000000005|3|0|0.25|4|1|1|16|0|0.4608115243003953|0.329045684233988|2.32213968413954|-1.69384057564825|1|0|False|1|1
74240|3-bromo-1,2,4,5-tetramethylbenzene|Cc1cc(C)c(C)c(Br)c1C|11|213.118|3.682780000000003|0.0|0|0|0.4|0|1|1|11|0|0.6161377236539497|0.1629665826994016|2.159230006626899|-0.4314029402389909|1|0|False|1|1
74241|1,4-dibromo-2,3,5,6-tetramethylbenzene|Cc1c(C)c(Br)c(C)c(C)c1Br|12|292.014|4.445280000000003|0.0|0|0|0.4|0|1|1|12|0|0.6626063973456816|0.1774080200484619|2.364860126633527|-0.0979123473358083|1|0|False|1|1
74248|disodium;naphthalene-1,5-disulfonate|O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12|18|286.286|0.6480000000000004|114.4|6|0|0.0|2|2|2|18|0|0.748427557127516|0.4636108699424386|2.9419615798380683|-0.5576844810751556|1|0|False|1|1
74249|disodium;naphthalene-2,7-disulfonate|O=S(=O)([O-])c1ccc2ccc(S(=O)(=O)[O-])cc2c1|18|286.286|0.6480000000000002|114.4|6|0|0.0|2|2|2|18|0|0.748427557127516|0.4636108699424386|3.001540425991914|-0.4836567355786944|1|0|False|1|1
74250|disodium;naphthalene-1,6-disulfonate|O=S(=O)([O-])c1ccc2c(S(=O)(=O)[O-])cccc2c1|18|286.286|0.6480000000000005|114.4|6|0|0.0|2|2|2|18|0|0.748427557127516|0.4636108699424386|2.9830586952226845|-0.82688572686035|1|0|False|1|1
74251|(2R)-2-(2,4-dinitroanilino)propanoic acid|CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O|18|255.186|1.3879999999999997|135.61|6|2|0.2222222222222222|5|1|1|18|2|0.5986396454296149|0.4308348383760285|2.56448281769687|-1.3537395994213997|1|0|False|1|1
74252|1-methoxy-3-phenoxybenzene|COc1cccc(Oc2ccccc2)c1|15|200.237|3.4875000000000016|18.46|2|0|0.0769230769230769|3|2|2|15|0|0.7546395104443229|0.2707808434743066|1.302246405517204|-0.4783681829937266|1|0|False|1|1
74253|1-methoxy-4-phenoxybenzene|COc1ccc(Oc2ccccc2)cc1|15|200.237|3.4875000000000016|18.46|2|0|0.0769230769230769|3|2|2|15|0|0.7546395104443229|0.2707808434743066|1.2074348670556656|-0.4092298562855266|1|0|False|1|1
74254|1-methoxy-4-(4-methoxyphenoxy)benzene|COc1ccc(Oc2ccc(OC)cc2)cc1|17|230.263|3.496100000000002|27.69|3|0|0.1428571428571428|4|2|2|17|0|0.8041651973743146|0.3943587536102226|1.162222622078449|-0.2025629064129352|1|0|False|1|1
74258|2-[(4-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide|CC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1|24|326.312|3.274800000000001|114.03|6|1|0.125|6|2|2|24|2|0.3794600448206371|0.707264167456658|2.7569992503399163|-0.9822430681951166|1|0|True|1|1
74259|2-[(4-methoxyphenyl)diazenyl]-3-oxo-N-phenylbutanamide|COc1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2)cc1|23|311.341|3.3752000000000013|80.12|5|1|0.1764705882352941|6|2|2|23|2|0.6557422668798101|0.7880862300587695|2.6070826072068023|-0.5948695503805567|1|0|True|1|1
74261|1-methoxy-4-[2-(4-methoxyphenyl)ethyl]benzene|COc1ccc(CCc2ccc(OC)cc2)cc1|18|242.318|3.4890000000000025|18.46|2|0|0.25|5|2|2|18|0|0.7987132440003776|0.3054751288358519|1.3153406661145528|-0.0709224487611277|1|0|False|1|1
74262|1-phenyl-4-[2-(4-phenylphenyl)ethenyl]benzene|C(=Cc1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1|26|332.446|7.191000000000006|0.0|0|0|0.0|4|4|4|26|0|0.3468365087085656|0.3205292971026507|1.2868850252834303|-0.0551743753631576|0|0|False|1|1
74265|3,4,7,8-tetramethyl-1,10-phenanthroline|Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C|18|236.318|4.016680000000003|25.78|2|0|0.25|0|3|3|18|0|0.5509087852774709|0.2751084365597658|2.505415425991915|-0.0657054329163166|1|0|False|1|1
74267|2-diphenylphosphanylethyl(diphenyl)phosphane|c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1|28|398.4260000000001|5.252200000000004|0.0|0|0|0.0769230769230769|7|4|4|28|0|0.373064608819984|0.3549949285843661|2.099113902117624|-0.0593570378121107|0|0|False|1|1
74268|triethoxymethylbenzene|CCOC(OCC)(OCC)c1ccccc1|16|224.3|2.906400000000001|27.69|3|0|0.5384615384615384|7|1|1|16|0|0.6664251843707011|0.2851305633131029|2.644219244579101|-0.1905801354923062|1|0|False|1|1
74275|1-(chloromethyl)-4-[4-(chloromethyl)phenyl]benzene|ClCc1ccc(-c2ccc(CCl)cc2)cc1|16|251.156|4.831200000000004|0.0|0|0|0.1428571428571428|3|2|2|16|0|0.6850589035382293|0.2902974198858714|1.6309023272771732|-0.2997477387306312|1|0|False|1|1
74276|4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol|Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(O)cc3O)n2)c(C)c1|30|397.4780000000001|5.517480000000005|79.13000000000001|5|2|0.16|3|4|4|30|0|0.4759434328653495|0.7736122417975753|2.3749141672923884|-0.1928887528225299|0|0|False|1|1
74277|4-[bis(2-iodoethyl)amino]benzenesulfonamide|NS(=O)(=O)c1ccc(N(CCI)CCI)cc1|17|480.109|2.0104000000000006|63.400000000000006|3|1|0.4|6|1|1|17|0|0.501149207105827|0.504135105393301|2.7161863142820284|-1.344084433687853|1|0|False|1|1
74278|N-[2-(1H-imidazol-5-yl)ethyl]-7H-purin-6-amine|c1nc(NCCc2cnc[nH]2)c2[nH]cnc2n1|17|229.24700000000004|0.7305999999999998|95.17|5|3|0.2|4|3|3|17|0|0.6126645775561449|0.665696219526139|2.728513640664086|-0.9077628794772706|1|0|False|1|1
74285|3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propane-1-sulfonic acid|Cn1c(=O)c2c(ncn2CCCS(=O)(=O)O)n(C)c1=O|20|302.312|-1.2883999999999984|116.19|8|1|0.5|4|2|2|20|0|0.7025396390826644|0.4766443386378968|2.499388654607694|-1.168649391634505|1|0|False|1|1
74290|1,3,3-triphenylpropa-1,2-dienylbenzene|C(=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1|27|344.45700000000005|6.849100000000005|0.0|0|0|0.0|4|4|4|27|0|0.3551481607275387|0.3259047592321151|1.6793813476750152|-0.0208748274845963|0|0|False|1|1
74291|1-phenyloctan-1-one|CCCCCCCC(=O)c1ccccc1|15|204.313|4.229800000000004|17.07|1|0|0.5|7|1|1|15|0|0.4795692409259294|0.1721312643722121|1.4372071796268155|-0.0461993628335199|1|0|False|1|1
74292|1-phenyldodecan-1-one|CCCCCCCCCCCC(=O)c1ccccc1|19|260.421|5.790200000000006|17.07|1|0|0.6111111111111112|11|1|1|19|0|0.3633205920597152|0.1356177213413107|1.583704048419623|-0.0364731811843578|0|0|False|1|1
74294|10-(3-chloropropyl)-2-(trifluoromethyl)phenothiazine|FC(F)(F)c1ccc2c(c1)N(CCCCl)c1ccccc1S2|22|343.801|5.937000000000003|3.24|2|0|0.25|3|3|2|22|0|0.6346183645581102|0.4251679674978914|2.330395069345565|-1.421950148370955|0|0|False|1|1
74296|N-phenylbenzenesulfonamide|O=S(=O)(Nc1ccccc1)c1ccccc1|16|233.29200000000003|2.4874|46.17|2|1|0.0|3|2|2|16|0|0.8848708809909922|0.4116533414455503|1.311722053943651|-1.5616380355984376|1|0|False|1|1
74301|4-[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylaniline|CCN(CC)c1ccc(-c2nnc(-c3ccc(N(CC)CC)cc3)o2)cc1|27|364.4930000000001|5.0960000000000045|45.400000000000006|5|0|0.3636363636363636|8|3|3|27|0|0.5565667180021315|0.67808241828999|2.1652596266658577|-0.9064048875701444|0|0|False|1|1
74307|disodium;3-[(4-aminophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate|Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1|29|437.4110000000002|2.0568000000000004|205.6|11|3|0.0|4|3|3|29|0|0.3094721904284644|0.3097764216353837|3.509754862349628|-0.1533160020568206|0|0|True|1|1
74311|2,3-diphenylquinoxaline|c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1|22|282.346|4.963800000000004|25.78|2|0|0.0|2|4|4|22|0|0.5188266954784562|0.2872393323808744|1.4253451626349545|-0.5045282076960045|1|0|False|1|1
74324|2-(trifluoromethyl)thioxanthen-9-one|O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12|19|280.27|4.433500000000001|17.07|2|0|0.0714285714285714|0|3|3|19|0|0.5565401618230038|0.2639953576627915|2.042581309271977|-1.280780199880463|1|0|False|1|1
74327|(4-methylphenyl)sulfonylurea|Cc1ccc(S(=O)(=O)NC(N)=O)cc1|14|214.246|0.3520200000000001|89.25999999999999|3|2|0.125|2|1|1|14|0|0.7440444605166607|0.3401334937714824|1.8181720617836128|-1.283485148882879|1|0|False|1|1
74329|2-bromo-N-[4-bromo-2-(pyridine-2-carbonyl)phenyl]acetamide|O=C(CBr)Nc1ccc(Br)cc1C(=O)c1ccccn1|20|398.05400000000014|3.408500000000002|59.06|3|1|0.0714285714285714|4|2|2|20|0|0.6347846398076448|0.6661493501422602|2.1523515096771515|-1.5383987528332002|1|0|False|1|1
74331|4-[[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-2-methoxyphenol|COc1cc(C=NN=Cc2ccc(O)c(OC)c2)ccc1O|22|300.314|2.568000000000001|83.64000000000001|6|2|0.125|5|2|2|22|0|0.6563605687812291|0.7254520489035761|2.320941719469636|-0.0111903723712999|1|0|True|1|1
74334|5-chloro-2-phenyl-1H-pyridazine-3,6-dione|O=c1[nH]n(-c2ccccc2)c(=O)cc1Cl|15|222.631|1.1791999999999998|54.86|3|1|0.0|1|2|2|15|0|0.7878769205877738|0.4387575342901181|2.213595756166553|-1.2896846385961998|1|0|False|1|1
74335|4-chloro-5-(methylamino)-2-phenylpyridazin-3-one|CNc1cnn(-c2ccccc2)c(=O)c1Cl|16|235.674|1.9276|46.92|4|1|0.0909090909090909|2|2|2|16|0|0.8653531588948868|0.5417057818519472|2.074382321502176|-1.73369723727785|1|0|False|1|1
74336|5-bromo-4-chloro-2-phenylpyridazin-3-one|O=c1c(Cl)c(Br)cnn1-c1ccccc1|15|285.528|2.6484000000000005|34.89|3|0|0.0|1|2|2|15|0|0.8071869119681911|0.3592643049665937|2.0644034484742466|-1.7621696337993336|1|0|False|1|1
74337|2-(phenylsulfanylmethyl)benzoic acid|O=C(O)c1ccccc1CSc1ccccc1|17|244.315|3.677100000000002|37.3|2|1|0.0714285714285714|4|2|2|17|0|0.8335598157972339|0.419129712248639|1.6297287482455791|-0.8758382285156001|1|0|False|1|1
74338|[3,4-bis(phenylmethoxy)phenyl]methanol|OCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1|24|320.38800000000003|4.336900000000004|38.69|3|1|0.1428571428571428|7|3|3|24|0|0.7037322389801519|0.6389486925586582|1.6106421214331377|-0.0708553847954083|1|0|False|1|1
74339|4-(chloromethyl)-1,2-bis(phenylmethoxy)benzene|ClCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1|24|338.834|5.583400000000004|18.46|2|0|0.1428571428571428|7|3|3|24|0|0.5231731130807324|0.3747337225847364|1.6659428798296698|-0.3861001472150334|0|0|False|1|1
74341|(3-phenylmethoxyphenyl)methanol|OCc1cccc(OCc2ccccc2)c1|16|214.264|2.757900000000001|29.46|2|1|0.1428571428571428|4|2|2|16|0|0.8475731406982941|0.3810072060139225|1.4124083771486582|-0.3172190402859437|1|0|False|1|1
74342|3-phenylmethoxybenzaldehyde|O=Cc1cccc(OCc2ccccc2)c1|16|212.248|3.078100000000001|26.3|2|0|0.0714285714285714|4|2|2|16|0|0.7278503788498487|0.3113550544359526|1.5283713886052883|-0.5064995680244124|1|0|False|1|1
74347|1-(4-tert-butyl-2,6-dimethylphenyl)butan-1-one|CCCC(=O)c1c(C)cc(C(C)(C)C)cc1C|17|232.367|4.583740000000004|17.07|1|0|0.5625|3|1|1|17|0|0.6968753122568105|0.1629985103531409|2.104759588833563|-0.1889793830205353|1|0|False|1|1
74352|2-octylbenzene-1,4-diol|CCCCCCCCc1cc(O)ccc1O|16|222.32800000000003|4.000800000000005|40.46|2|2|0.5714285714285714|7|1|1|16|0|0.5404566639942813|0.3097120428955872|1.8954500138098709|1.0458090900134187|1|0|False|1|1
74354|2-benzylbenzene-1,4-diol|Oc1ccc(O)c(Cc2ccccc2)c1|15|200.237|2.6886|40.46|2|2|0.0769230769230769|2|2|2|15|0|0.731550979889603|0.3615799827651679|1.6835109363352228|0.7901804960169002|1|0|False|1|1
74356|2-(2-chlorophenyl)-4,5-diphenyl-1H-imidazole|Clc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1|24|330.818|6.064100000000004|28.68|1|1|0.0|3|4|4|24|0|0.4853422631178501|0.3317154700376854|1.8477721322673748|-0.8957124139747124|0|0|True|1|1
74358|1,1-diphenyl-2-(2,4,6-trinitrophenyl)hydrazine|O=[N+]([O-])c1cc([N+](=O)[O-])c(NN(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1|29|395.3310000000001|4.576400000000003|144.69|8|1|0.0|7|3|3|29|0|0.4519230890389208|0.5943868308319884|2.537702528358832|-0.8606068831226895|0|0|False|1|1
74367|N,N-diethylbenzenesulfonamide|CCN(CC)S(=O)(=O)c1ccccc1|14|213.302|1.7171|37.38|2|0|0.4|4|1|1|14|0|0.7633330610802131|0.2362998345284105|1.5799008286071192|-1.937200811773772|1|0|False|1|1
74369|4-amino-N,N-dimethylbenzenesulfonamide|CN(C)S(=O)(=O)c1ccc(N)cc1|13|200.263|0.5191|63.400000000000006|3|1|0.25|2|1|1|13|0|0.7077580512647802|0.3303986748135208|1.725965994352718|-1.681153785766346|1|0|False|1|1
74384|4-dimethoxyphosphinothioyloxy-N-propan-2-ylbenzenesulfonamide|COP(=S)(OC)Oc1ccc(S(=O)(=O)NC(C)C)cc1|20|339.375|2.2694|73.86|6|1|0.4545454545454545|7|1|1|20|0|0.7683840900513249|0.5303005376471511|2.5290664485119034|-0.8996351921336151|1|0|False|1|1
74385|4-dimethoxyphosphinothioyloxy-N-ethylbenzenesulfonamide|CCNS(=O)(=O)c1ccc(OP(=S)(OC)OC)cc1|19|325.34800000000007|1.8809|73.86000000000001|6|1|0.4|7|1|1|19|0|0.7717597906785085|0.5199470114473727|2.534872472936282|-0.9082770740046736|1|0|False|1|1
74389|N-[bis(4-chlorophenyl)methylidene]hydroxylamine|ON=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1|17|266.127|4.2200000000000015|32.59|2|1|0.0|2|2|2|17|0|0.492355457000019|0.3645516213297929|1.7959819664559422|-0.5802247181960647|1|0|False|1|1
74395|2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;chloride|c1ccc(-c2nn(-c3ccccc3)[n+](-c3cccc4ccccc34)n2)cc1|27|349.4170000000001|4.364200000000003|34.59|3|0|0.0|3|5|5|27|0|0.4535568704620413|0.3592760747297533|2.375720833632892|-0.6117325872908665|1|0|False|1|1
74396|2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium|c1ccc(-c2nn(-c3ccccc3)[n+](-c3cccc4ccccc34)n2)cc1|27|349.4170000000001|4.364200000000003|34.59|3|0|0.0|3|5|5|27|0|0.4535568704620413|0.3592760747297533|2.375720833632892|-0.6117325872908665|1|0|False|1|1
74405|4,6-dichloro-N,N-diethyl-1,3,5-triazin-2-amine|CCN(CC)c1nc(Cl)nc(Cl)n1|13|221.091|2.0246|41.91|4|0|0.5714285714285714|3|1|1|13|0|0.7824825174561256|0.3326656080147289|2.4801426071516843|-1.1808863830655152|1|0|False|1|1
74417|1,2,3,6,7,8-hexahydropyrene|c1cc2c3c(ccc4c3c1CCC4)CCC2|16|208.3039999999999|3.8172000000000015|0.0|0|0|0.375|0|4|2|16|0|0.6171654087941332|0.2293626059359534|2.0981096843480085|-0.1164445501765125|1|0|False|1|1
74418|N-pyren-2-ylacetamide|CC(=O)Nc1cc2ccc3cccc4ccc(c1)c2c34|20|259.308|4.542400000000002|29.1|1|1|0.0555555555555555|1|4|4|20|0|0.4993784364100133|0.2669521586384133|1.9546951057362647|-0.5750124855377647|1|0|False|1|1
74423|[ethyl(phenyl)phosphoryl]benzene|CCP(=O)(c1ccccc1)c1ccccc1|16|230.247|3.0204000000000013|17.07|1|0|0.1428571428571428|3|2|2|16|0|0.7406151565900457|0.2284383264403588|2.2408922880573616|-0.096790221818925|1|0|False|1|1
74424|1,5-bis(chloromethyl)naphthalene|ClCc1cccc2c(CCl)cccc12|14|225.118|4.317400000000002|0.0|0|0|0.1666666666666666|2|2|2|14|0|0.6674701303505602|0.2613759253535408|2.056171354922908|-0.2620531957005214|1|0|False|1|1
74430|N,N-diethyl-2-(2-phenylphenoxy)ethanamine;hydrochloride|CCN(CC)CCOc1ccccc1-c1ccccc1|20|269.38800000000003|4.074200000000003|12.47|2|0|0.3333333333333333|7|2|2|20|0|0.7508553847692886|0.291339621039927|1.6676404638264497|-0.9559640983086798|1|0|False|1|1
74431|N,N-diethyl-2-(2-phenylphenoxy)ethanamine|CCN(CC)CCOc1ccccc1-c1ccccc1|20|269.38800000000003|4.074200000000003|12.47|2|0|0.3333333333333333|7|2|2|20|0|0.7508553847692886|0.291339621039927|1.6676404638264497|-0.9559640983086798|1|0|False|1|1
74432|1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]sulfonylbenzene|O=S(=O)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1|25|386.269|4.316600000000001|52.60000000000001|4|0|0.1428571428571428|4|2|2|25|0|0.7349744215423919|0.629996910890053|1.998966135119857|-0.8828072296002002|1|0|False|1|1
74433|2-[2-nitro-4-(trifluoromethyl)phenyl]acetic acid|O=C(O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]|17|249.14399999999995|2.2407000000000004|80.44|3|1|0.2222222222222222|3|1|1|17|0|0.6575099646195012|0.3937562754200736|2.072797001420975|-1.3753166983162648|1|0|False|1|1
74434|6-chloro-1-ethyl-2-methyl-5-(trifluoromethyl)benzimidazole|CCn1c(C)nc2cc(C(F)(F)F)c(Cl)cc21|17|262.662|4.036820000000002|17.82|2|0|0.3636363636363636|1|2|2|17|0|0.7584444515310282|0.2477221708070868|2.3279404279944025|-1.873305000682406|1|0|False|1|1
74435|1,2,3,4,5-pentafluoro-6-prop-2-enylbenzene|C=CCc1c(F)c(F)c(F)c(F)c1F|14|208.129|3.1106000000000007|0.0|0|0|0.1111111111111111|2|1|1|14|0|0.3029505520803157|0.1812499574040853|2.6534305856921367|-0.0675192691033071|1|0|False|1|1
74437|N-[4-(trifluoromethoxy)phenyl]acetamide|CC(=O)Nc1ccc(OC(F)(F)F)cc1|15|219.16199999999995|2.5436000000000005|38.33|2|1|0.2222222222222222|2|1|1|15|0|0.8295073853454039|0.2536248216356468|1.6546111957269949|-1.4638120561743866|1|0|False|1|1
74438|1-methyl-3-(1,1,2,2-tetrafluoroethoxy)benzene|Cc1cccc(OC(F)(F)C(F)F)c1|14|208.154|3.231720000000001|9.23|1|0|0.3333333333333333|3|1|1|14|0|0.6926622792452142|0.1367516503038032|2.1650144734260266|-1.3327260868273496|1|0|False|1|1
74439|1-methyl-4-(1,1,2,2-tetrafluoroethoxy)benzene|Cc1ccc(OC(F)(F)C(F)F)cc1|14|208.154|3.231720000000002|9.23|1|0|0.3333333333333333|3|1|1|14|0|0.6926622792452142|0.1367516503038032|2.048796594008147|-1.1439169747652784|1|0|False|1|1
74448|4-[1-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene|Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C|18|238.374|5.072080000000004|0.0|0|0|0.3333333333333333|2|2|2|18|0|0.6847355123231983|0.2653475270078557|1.849189680309026|-0.2888266784974111|0|0|False|1|1
74453|1-(2,2-diethoxyethyl)-4-fluorobenzene|CCOC(Cc1ccc(F)cc1)OCC|15|212.264|2.767300000000001|18.46|2|0|0.5|6|1|1|15|0|0.6749438025203455|0.210364430968807|2.0594880638588613|-0.6346749290524399|1|0|False|1|1
74455|3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;bromide|CCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21|26|379.57400000000007|6.085600000000005|7.12|3|0|0.2272727272727272|4|4|3|26|0|0.5067499108225498|0.3495209751212024|2.8855150279252|-1.039947806848592|0|0|True|1|1
74457|4-[2-(4-hydroxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenol|C=CCc1cc(C(C)(C)c2ccc(O)c(CC=C)c2)ccc1O|23|308.421|4.880700000000005|40.46|2|2|0.238095238095238|6|2|2|23|0|0.7465977043952124|0.481109643050435|2.6330936191276795|0.3112920707938826|1|0|False|1|1
74461|4-(4-hydroxyanilino)phenol|Oc1ccc(Nc2ccc(O)cc2)cc1|15|201.225|2.841400000000001|52.49|3|3|0.0|2|2|2|15|0|0.6546750732379749|0.4296910647869214|1.5255859966832546|-0.1495423707806066|1|0|False|1|1
74464|5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione|CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1|19|259.265|0.5019999999999997|78.51|4|2|0.1538461538461538|2|2|1|19|0|0.5986383329266103|0.4194000259951892|2.261075274885462|-0.7854839293514526|1|0|True|1|1
74466|bis(2,4-dimethoxyphenyl)-(2-methoxyphenyl)methanol|COc1ccc(C(O)(c2ccccc2OC)c2ccc(OC)cc2OC)c(OC)c1|30|410.4660000000002|4.013800000000003|66.38000000000001|6|1|0.25|8|3|3|30|0|0.5661944866584577|0.8469463041795995|2.306926255204477|-0.05574676212512|1|0|False|1|1
74473|1,6-diaminoanthracene-9,10-dione|Nc1ccc2c(c1)C(=O)c1cccc(N)c1C2=O|18|238.246|1.6264|86.18|4|2|0.0|0|3|2|18|0|0.5826021477539957|0.5269739224196163|2.133300041376531|0.3617585505529333|1|0|True|1|1
74475|1-chloro-4-(4-chloro-3-nitrophenyl)sulfonyl-2-nitrobenzene|O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl|23|377.16100000000006|3.6426000000000007|120.42000000000002|6|0|0.0|4|2|2|23|0|0.5924404374646414|0.5927149267830123|2.1801137956724475|-1.3682330555|1|0|False|1|1
74477|8-prop-1-en-2-ylfuro[2,3-h]chromen-2-one|C=C(C)c1cc2c(ccc3ccc(=O)oc32)o1|17|226.231|3.572300000000003|43.35|3|0|0.0714285714285714|1|3|3|17|0|0.5955304820252378|0.3949273660632331|2.7366579279944023|1.2771700566982298|1|0|False|1|1
74479|2-[(2-hydroxyphenyl)iminomethyl]phenol|Oc1ccccc1C=Nc1ccccc1O|16|213.236|2.848400000000001|52.82000000000001|3|2|0.0|2|2|2|16|0|0.7534645489143399|0.4809691373473799|2.1458444619704053|-0.6569986880582563|1|0|True|1|1
74480|1-benzyl-4-piperidin-1-ylpiperidine-4-carboxamide|NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1|22|301.4340000000001|1.9923999999999995|49.57000000000001|3|1|0.6111111111111112|4|3|1|22|0|0.9250936640666196|0.4099090983668573|2.201569030263681|-0.7964607642240726|1|0|False|1|1
74481|1-benzyl-4-(dimethylamino)piperidine-4-carboxamide|CN(C)C1(C(N)=O)CCN(Cc2ccccc2)CC1|19|261.369|1.0681000000000005|49.57|3|1|0.5333333333333333|4|2|1|19|0|0.8817309342240403|0.385709092696726|2.2686445893880887|-0.8843143593895947|1|0|False|1|1
74484|1-(bromomethyl)-2,3,4,5,6-pentafluorobenzene|Fc1c(F)c(F)c(CBr)c(F)c1F|13|260.987|3.277|0.0|0|0|0.1428571428571428|1|1|1|13|0|0.3147494351224368|0.1784649780178593|2.7099907989598755|-0.4455930298541461|1|0|False|1|1
74485|bis(2,3,4,5,6-pentafluorophenyl)methanol|OC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F|24|364.138|4.1593|20.23|1|1|0.0769230769230769|2|2|2|24|0|0.4821726435274412|0.3017864539903107|2.6093574501254047|-0.0880949773781625|1|0|False|1|1
74486|N-[4-(1H-imidazol-2-yldiazenyl)phenyl]acetamide|CC(=O)Nc1ccc(N=Nc2ncc[nH]2)cc1|17|229.243|2.7835|82.5|4|2|0.0909090909090909|3|2|2|17|0|0.7930343585570594|0.6437274972732846|2.6919435049174787|-1.484913608199412|1|0|True|1|1
74490|2-methoxy-10H-phenothiazine|COc1ccc2c(c1)Nc1ccccc1S2|16|229.304|3.903400000000001|21.26|3|1|0.0769230769230769|1|3|2|16|0|0.6833802580415551|0.3627856149681781|2.0421049401601152|-0.857747480841825|1|0|False|1|1
74491|3-methoxy-10H-phenothiazine|COc1ccc2c(c1)Sc1ccccc1N2|16|229.304|3.903400000000002|21.26|3|1|0.0769230769230769|1|3|2|16|0|0.6833802580415551|0.3627856149681781|2.0603052674923603|-0.7507739897065749|1|0|True|1|1
74495|6-nitro-2-(4-nitrophenyl)-1H-benzimidazole|O=[N+]([O-])c1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1|21|284.231|3.0463000000000005|114.96|5|1|0.0|3|3|3|21|0|0.5858188144131231|0.7274833103485809|2.084813633469979|-1.3072801361167148|1|0|False|1|1
74497|4-(4-hydroxyphenyl)sulfinylphenol|O=S(c1ccc(O)cc1)c1ccc(O)cc1|16|234.276|2.2645|57.53|3|2|0.0|2|2|2|16|0|0.8376023199198247|0.4976333758218172|2.300206936886795|0.1223361339310625|1|0|False|1|1
74502|4,7-dibromo-3-hydroxynaphthalene-2-carboxylic acid|O=C(O)c1cc2cc(Br)ccc2c(Br)c1O|16|345.974|3.7686000000000006|57.53|2|2|0.0|1|2|2|16|0|0.8266960827381564|0.4295681804303998|2.243709119355488|-0.1068388109818187|1|0|False|1|1
74503|7-bromo-3-hydroxynaphthalene-2-carboxylic acid|O=C(O)c1cc2cc(Br)ccc2cc1O|15|267.078|3.0061000000000004|57.53|2|2|0.0|1|2|2|15|0|0.8344966235420149|0.394369650873947|1.9231635128001656|-0.0532209545191533|1|0|False|1|1
74504|5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione|CC(C)(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O|25|336.29900000000004|2.633700000000001|86.74000000000001|6|0|0.1578947368421052|2|4|2|25|0|0.6188077332087968|0.5327877371486932|2.674904905522151|0.192997661368048|1|0|False|1|1
74505|methyl(triphenyl)phosphanium;bromide|C[P+](c1ccccc1)(c1ccccc1)c1ccccc1|20|277.327|3.6103000000000014|0.0|0|0|0.0526315789473684|3|3|3|20|0|0.6415602397023896|0.3279386303182554|2.0481011992617546|-0.009519637913845|1|0|False|1|1
74506|methyl(triphenyl)phosphanium|C[P+](c1ccccc1)(c1ccccc1)c1ccccc1|20|277.327|3.6103000000000014|0.0|0|0|0.0526315789473684|3|3|3|20|0|0.6415602397023896|0.3279386303182554|2.0481011992617546|-0.009519637913845|1|0|False|1|1
74511|7-chloro-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)CN=C(C2CCCCC2)c2cc(Cl)ccc21|20|290.794|3.685800000000002|32.67|2|0|0.5|1|3|1|20|0|0.7762956022137961|0.206988427890518|2.516677738711275|-0.5389473817051149|1|0|False|1|1
74518|N-(1,3-diphenylpropan-2-ylidene)hydroxylamine|ON=C(Cc1ccccc1)Cc1ccccc1|17|225.291|3.3020000000000023|32.59|2|1|0.1333333333333333|4|2|2|17|0|0.4830716989171517|0.3964531587550369|1.86844350491748|-0.1767270302721235|1|0|False|1|1
74519|(2-amino-5-chlorophenyl)-cyclohexylmethanone|Nc1ccc(Cl)cc1C(=O)C1CCCCC1|16|237.73|3.685200000000002|43.09|2|1|0.4615384615384615|2|2|1|16|0|0.6298600534959286|0.2685523843485505|1.95216078304064|-0.8045222283483936|1|0|False|1|1
74533|5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid|CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)O)C1=O|31|459.2810000000002|5.047520000000002|111.9|4|3|0.0869565217391304|4|3|2|31|0|0.5522548628037584|0.7165155528336485|2.874391192017596|0.1878090215444194|0|0|False|1|1
74536|2,3-diphenylinden-1-one|O=C1C(c2ccccc2)=C(c2ccccc2)c2ccccc21|22|282.342|4.842000000000003|17.07|1|0|0.0|2|4|3|22|0|0.6568721071849735|0.2472863064048186|1.6983720492748873|0.0897322257217727|1|0|False|1|1
74547|(2-chlorophenyl)-(4-fluorophenyl)methanone|O=C(c1ccc(F)cc1)c1ccccc1Cl|16|234.657|3.7101000000000015|17.07|1|0|0.0|2|2|2|16|0|0.7242969490307496|0.213175839594415|1.411631552271409|-1.51476226086975|1|0|False|1|1
74548|2,4-dioctylphenol|CCCCCCCCc1ccc(O)c(CCCCCCCC)c1|23|318.54500000000013|7.198200000000008|20.23|1|1|0.7272727272727273|14|1|1|23|0|0.3595436838659708|0.175177008289185|1.9487530596871192|0.5249388401596827|0|0|False|1|1
74553|1,4-dimethyl-2-(4-methylphenyl)sulfonylbenzene|Cc1ccc(S(=O)(=O)c2cc(C)ccc2C)cc1|18|260.358|3.4446600000000025|34.14|2|0|0.2|2|2|2|18|0|0.8285115297520129|0.3068250350336238|1.6847510617846932|-1.5162642377267117|1|0|False|1|1
74554|3,6-dichloro-2-(trichloromethyl)pyridine|Clc1ccc(Cl)c(C(Cl)(Cl)Cl)n1|12|265.354|4.2151000000000005|12.89|1|0|0.1666666666666666|0|1|1|12|0|0.50546058276856|0.1309876175890074|2.893879030390469|-1.075784241071925|1|0|False|1|1
74557|4-butoxycarbonylbenzoic acid|CCCCOC(=O)c1ccc(C(=O)O)cc1|16|222.24|2.3417000000000003|63.60000000000001|3|1|0.3333333333333333|5|1|1|16|0|0.6131206362658244|0.4083857105763103|1.4973774963273527|-0.0896951240928187|1|0|False|1|1
74558|octoxybenzene|CCCCCCCCOc1ccccc1|15|206.32900000000004|4.425900000000004|9.23|1|0|0.5714285714285714|8|1|1|15|0|0.5717958478492391|0.1440428784965883|1.3696173845381845|-0.3544922584297733|1|0|False|1|1
74560|1-(2,4,5-trimethoxyphenyl)ethanone|COc1cc(OC)c(C(C)=O)cc1OC|15|210.229|1.915|44.760000000000005|4|0|0.3636363636363636|4|1|1|15|0|0.7119882449248544|0.3525192025868824|1.6514508111116086|0.0131869520026866|1|0|False|1|1
74562|5-(3-carboxy-4-hydroxyphenyl)sulfanyl-2-hydroxybenzoic acid|O=C(O)c1cc(Sc2ccc(O)c(C(=O)O)c2)ccc1O|21|306.295|2.645400000000001|115.06|5|4|0.0|4|2|2|21|0|0.6859686584337815|0.5074044992536062|2.1935974665860165|-0.2405227615356095|1|0|False|1|1
74566|N-(phenylcarbamoyl)benzamide|O=C(NC(=O)c1ccccc1)Nc1ccccc1|18|240.26200000000003|2.648500000000001|58.2|2|2|0.0|2|2|2|18|0|0.8473526654765501|0.4114404178199186|1.3740648342759378|-1.4716572685459444|1|0|False|1|1
74568|N-ethyl-4-methyl-N-phenylbenzenesulfonamide|CCN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1|19|275.37299999999993|3.2102200000000023|37.38|2|0|0.2|4|2|2|19|0|0.8589024183890714|0.3628440389655147|1.6556361713909895|-1.847725149722148|1|0|False|1|1
74574|5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione|O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21|23|310.21700000000004|2.1001|95.97000000000004|7|0|0.0|2|4|2|23|0|0.6186826359052354|0.4520312178468451|2.4585148249218367|0.2440115405705217|1|0|False|1|1
74583|N-ethyl-N-(4-nitrophenyl)acetamide|CCN(C(C)=O)c1ccc([N+](=O)[O-])cc1|15|208.217|1.9676|63.45|3|0|0.3|3|1|1|15|0|0.563080609570995|0.3107275525384246|1.966990811111609|-1.85576253332672|1|0|False|1|1
74593|3-hydroxy-N-(2-methylphenyl)anthracene-2-carboxamide|Cc1ccccc1NC(=O)c1cc2cc3ccccc3cc2cc1O|25|327.3830000000001|5.259320000000004|49.33|2|2|0.0454545454545454|2|4|4|25|0|0.4934181882412041|0.4272973216230151|1.8954839284843352|-0.791350950661612|0|0|False|1|1
74600|3,4,5,6-tetrafluorobenzene-1,2-dicarbonitrile|N#Cc1c(F)c(F)c(F)c(F)c1C#N|14|200.094|1.98636|47.58|2|0|0.0|0|1|1|14|0|0.3649087633502458|0.195527723550839|2.7194289126626376|-0.9753820862393502|1|0|False|1|1
74602|1-chloro-3-methyl-2-(4-nitrophenoxy)benzene|Cc1cccc(Cl)c1Oc1ccc([N+](=O)[O-])cc1|18|263.68|4.348920000000002|52.370000000000005|3|0|0.0769230769230769|3|2|2|18|0|0.6109716936640709|0.4554692123601749|1.7963428106072996|-1.399742529742433|1|0|False|1|1
74618|5-cyclohexyl-2-hydroxybenzoic acid|O=C(O)c1cc(C2CCCCC2)ccc1O|16|220.268|3.1381000000000028|57.53|2|2|0.4615384615384615|2|2|1|16|0|0.8045409406230032|0.2857936282649331|1.9102715522714089|0.3118499721492938|1|0|False|1|1
74621|1-hydroxy-2-phenylindole|On1c(-c2ccccc2)cc2ccccc21|16|209.248|3.545600000000001|25.16|2|1|0.0|1|3|3|16|0|0.6090585295313077|0.330418669684824|1.908716396788595|-0.4528647465085999|1|0|False|1|1
74622|(4-methoxy-3-phenylmethoxyphenyl)methanol|COc1ccc(CO)cc1OCc1ccccc1|18|244.29|2.7665000000000006|38.69|3|1|0.2|5|2|2|18|0|0.8785618972615172|0.5284076698195479|1.501058029542211|-0.0187280110957555|1|0|False|1|1
74642|2-(3-methoxyphenyl)-5-phenyl-1,3,4-oxadiazole|COc1cccc(-c2nnc(-c3ccccc3)o2)c1|19|252.273|3.412200000000002|48.150000000000006|4|0|0.0666666666666666|3|3|3|19|0|0.7162917702862114|0.5613821474185134|1.673178613854187|-0.9412352025977316|1|0|False|1|1
74643|2-(2-methoxyphenyl)-5-phenyl-1,3,4-oxadiazole|COc1ccccc1-c1nnc(-c2ccccc2)o1|19|252.273|3.412200000000002|48.150000000000006|4|0|0.0666666666666666|3|3|3|19|0|0.7162917702862114|0.5613821474185134|1.6797407017662778|-0.913411597439663|1|0|False|1|1
74644|6-benzylsulfanyl-7H-purin-2-amine|Nc1nc(SCc2ccccc2)c2[nH]cnc2n1|18|257.322|2.2274000000000003|80.48|5|2|0.0833333333333333|3|3|3|18|0|0.555233842224206|0.751960923132106|2.34885722570164|-1.2767256560173503|1|0|False|1|1
74646|2,3-dinitronaphthalene|O=[N+]([O-])c1cc2ccccc2cc1[N+](=O)[O-]|16|218.168|2.656200000000001|86.28|4|0|0.0|2|2|2|16|0|0.5722102808006498|0.4854873016237757|2.040552671152528|-0.6252086049364688|1|0|False|1|1
74652|2-(3-tert-butylphenoxy)acetic acid|CC(C)(C)c1cccc(OCC(=O)O)c1|15|208.25699999999995|2.4475|46.53|2|1|0.4166666666666667|3|1|1|15|0|0.8294668203488258|0.2845213943523114|1.7108577341885312|-1.0260097213015196|1|0|False|1|1
74653|2-(3-bromophenyl)acetic acid|O=C(O)Cc1cccc(Br)c1|11|215.046|2.0762|37.3|1|1|0.125|2|1|1|11|0|0.819302223306449|0.2077775517619611|1.600840336297228|-0.6699557241427273|1|0|False|1|1
74654|2-(4-bromophenyl)acetic acid|O=C(O)Cc1ccc(Br)cc1|11|215.046|2.0762|37.3|1|1|0.125|2|1|1|11|0|0.819302223306449|0.2077775517619611|1.4896787978356922|-0.3829921244164545|1|0|False|1|1
74657|2-(4-bromophenoxy)acetic acid|O=C(O)COc1ccc(Br)cc1|12|231.045|1.9125|46.53|2|1|0.125|3|1|1|12|0|0.8636400600317798|0.2887944014206247|1.4907723306386078|-0.8343250887581665|1|0|False|1|1
74658|2-(4-iodophenoxy)acetic acid|O=C(O)COc1ccc(I)cc1|12|278.045|1.7546000000000002|46.53|2|1|0.125|3|1|1|12|0|0.8567741566293292|0.3033038757191427|1.7148828201490964|-1.2481596445726664|1|0|False|1|1
74681|(2,3-dimethyl-3-phenylbutan-2-yl)benzene|CC(C)(c1ccccc1)C(C)(C)c1ccccc1|18|238.374|4.942000000000005|0.0|0|0|0.3333333333333333|3|2|2|18|0|0.7100203596033481|0.2866213160950945|1.7926580525666722|-0.0821439207152722|1|0|False|1|1
74687|(4-chloroanilino)phosphonic acid|O=P(O)(O)Nc1ccc(Cl)cc1|12|207.553|1.8446|69.56|1|3|0.0|2|1|1|12|0|0.6475555628856483|0.2158664650718571|2.2992838691001456|-0.4241242971675|1|0|False|1|1
74694|2,3,5,6-tetrachlorobenzene-1,4-dicarbonitrile|N#Cc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl|14|265.914|4.04356|47.58|2|0|0.0|0|1|1|14|0|0.6648330855985084|0.2125311974749723|2.7746147304271123|-0.6651226307139214|1|0|False|1|1
74698|4-diethoxyphosphinothioyloxybenzenesulfonamide|CCOP(=S)(OCC)Oc1ccc(S(N)(=O)=O)cc1|19|325.34800000000007|2.0103|87.85|6|1|0.4|7|1|1|19|0|0.7716353539879117|0.5176607095334407|2.5066969073254235|-0.624226061988542|1|0|False|1|1
74708|2-hydroxyxanthen-9-one|O=c1c2ccccc2oc2ccc(O)cc12|16|212.204|2.6518000000000006|50.44|3|1|0.0|0|3|3|16|0|0.5826067923974068|0.4595657624788088|1.8540488097964936|0.58467287623995|1|0|False|1|1
74720|N,1-dibenzylpiperidin-4-amine;dihydrochloride|c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1|21|280.415|3.440800000000002|15.27|2|1|0.3684210526315789|5|3|2|21|0|0.9022965095332938|0.364542948910365|1.5653051588937077|-1.0452668425495903|1|0|False|1|1
74721|N,1-dibenzylpiperidin-4-amine|c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1|21|280.415|3.440800000000002|15.27|2|1|0.3684210526315789|5|3|2|21|0|0.9022965095332938|0.364542948910365|1.5653051588937077|-1.0452668425495903|1|0|False|1|1
74725|10H-phenothiazin-3-ol|Oc1ccc2c(c1)Sc1ccccc1N2|15|215.277|3.6004000000000014|32.26|3|2|0.0|0|3|2|15|0|0.5618588904571559|0.3816380626492468|2.212583818104616|-0.2677426271138266|1|0|False|1|1
74736|N-methyl-N-phenylbenzamide|CN(C(=O)c1ccccc1)c1ccccc1|16|211.264|2.9632000000000014|20.31|1|0|0.0714285714285714|2|2|2|16|0|0.7474558586439631|0.2151144997161814|1.427614361635957|-1.3942265282089248|1|0|False|1|1
74739|5-(chloromethyl)-6-propyl-1,3-benzodioxole|CCCc1cc2c(cc1CCl)OCO2|14|212.676|3.106600000000001|18.46|2|0|0.4545454545454545|3|2|1|14|0|0.7172539426459061|0.1936043138792433|2.301234431845984|0.21528725182605|1|0|False|1|1
74742|2,3,4-trichloro-6-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol|Oc1c(Cc2c(O)c(Cl)cc(Cl)c2Cl)cc(Cl)c(Cl)c1Cl|21|406.90700000000015|6.609000000000001|40.46|2|2|0.0769230769230769|2|2|2|21|0|0.434842225957787|0.441910786911567|2.7714452987538483|0.1665992015949238|0|0|False|1|1
74747|(4-isocyanatophenyl)-phenyldiazene|O=C=Nc1ccc(N=Nc2ccccc2)cc1|17|223.235|4.069300000000003|54.15|4|0|0.0|3|2|2|17|0|0.4392602844468107|0.5105681252208433|2.471875504917479|-0.690818678695647|1|0|True|1|1
74754|4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-naphthalen-1-ylbutanamide|CN(C)CCC(CCN(C)C)(C(N)=O)c1cccc2ccccc12|24|327.47200000000004|2.4663000000000004|49.57|3|1|0.45|8|2|2|24|0|0.8101616530948912|0.596914137775838|2.5521978389550526|-0.3636412697345833|1|0|False|1|1
74755|2-(1,3-benzothiazol-2-ylmethyl)-1,3-benzothiazole|c1ccc2sc(Cc3nc4ccccc4s3)nc2c1|19|282.39300000000003|4.496800000000002|25.78|4|0|0.0666666666666666|2|4|4|19|0|0.5408613688001854|0.4088030445948329|2.0401145305690527|-1.3147196548968474|1|0|False|1|1
74757|2-(2,4-dinitroanilino)ethanol|O=[N+]([O-])c1ccc(NCCO)c([N+](=O)[O-])c1|16|227.176|0.9071999999999998|118.54000000000002|6|2|0.25|5|1|1|16|0|0.5694805484281709|0.432577466399183|2.0924865791050404|-1.5839906846975624|1|0|False|1|1
74758|6-(phenylmethoxycarbonylamino)hexanoic acid|O=C(O)CCCCCNC(=O)OCc1ccccc1|19|265.309|2.557800000000001|75.63000000000001|3|2|0.4285714285714285|8|1|1|19|0|0.7081971999419411|0.428664695752379|1.6626386871142618|-0.2265720171805158|1|0|False|1|1
74759|2-(4-hydroxy-3,5-diiodophenyl)acetic acid|O=C(O)Cc1cc(I)c(O)c(I)c1|13|403.941|2.2285000000000004|57.53|2|2|0.125|2|1|1|13|0|0.7443579585119976|0.3388546965645777|2.5040424649409534|0.1858331681777692|1|0|False|1|1
74760|4-hydroxy-3,5-diiodobenzaldehyde|O=Cc1cc(I)c(O)c(I)c1|11|373.915|2.4139|37.3|2|1|0.0|1|1|1|11|0|0.6060275593078895|0.2743497929360941|2.6972666492945763|0.312276976494|1|0|False|1|1
74762|4-(4-nitrophenyl)sulfonylaniline|Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1|19|278.289|2.0098000000000003|103.3|5|1|0.0|3|2|2|19|0|0.5251417354669743|0.6668012394692032|1.844585629915052|-1.258544758136405|1|0|False|1|1
74763|3,3,3-tris(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride|CN1CCN(C(=O)CC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1|32|487.8580000000002|6.145300000000006|23.55|2|0|0.2692307692307692|5|4|3|32|0|0.4032655457602498|0.426242267786769|2.288306797340992|-0.6740933740294938|0|0|False|1|1
74764|3,3,3-tris(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)propan-1-one|CN1CCN(C(=O)CC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1|32|487.8580000000002|6.145300000000006|23.55|2|0|0.2692307692307692|5|4|3|32|0|0.4032655457602498|0.426242267786769|2.288306797340992|-0.6740933740294938|0|0|False|1|1
74766|4-methoxybenzenesulfonohydrazide|COc1ccc(S(=O)(=O)NN)cc1|13|202.235|-0.1528000000000002|81.42|4|2|0.1428571428571428|3|1|1|13|0|0.5271578248156761|0.4198557772890287|1.8258366730857496|-1.1737592162423307|1|0|False|1|1
74769|(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone|CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1|24|546.142|5.921200000000004|50.44|3|1|0.2105263157894736|5|3|3|24|0|0.3196275623607658|0.7428430307103501|2.5916863057121766|0.1946726878021708|0|0|False|1|1
74773|3-(methylcarbamoyl)-5-nitrobenzoic acid|CNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1|16|224.172|0.6526|109.54000000000002|4|2|0.1111111111111111|3|1|1|16|0|0.5782269913744789|0.4181490432516472|1.942534189634048|-1.12746041417875|1|0|False|1|1
74775|2,6-diiodobenzene-1,4-diol|Oc1cc(I)c(O)c(I)c1|10|361.904|2.3069999999999995|40.46|2|2|0.0|0|1|1|10|0|0.5496493946353618|0.2689582263454115|2.967726763125219|0.42871104614969|1|0|False|1|1
74776|3-methoxycarbonyl-5-nitrobenzoic acid|COC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1|16|225.156|1.0796|106.74|5|1|0.1111111111111111|3|1|1|16|0|0.4681655797324823|0.4350904759557941|1.874724299524157|-0.6709290248621439|1|0|False|1|1
74779|2-(bromomethyl)-1-fluoro-3-nitrobenzene|O=[N+]([O-])c1cccc(F)c1CBr|12|234.024|2.628800000000001|43.14|2|0|0.1428571428571428|2|1|1|12|0|0.4480573394118182|0.2226881285240629|2.285325215253991|-1.8428800691004168|1|0|False|1|1
74782|2-(2-methoxyphenyl)-4,5-diphenyl-1H-imidazole|COc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1|25|326.399|5.419300000000004|37.91|2|1|0.0454545454545454|4|4|4|25|0|0.5436031206505183|0.4482310242471218|1.8430518598772672|-0.6111184385439039|0|0|True|1|1
74784|1-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Nc3nc(Oc4ccccc4)nc(Oc4ccccc4)n3)cccc21|37|486.48700000000014|5.975200000000004|103.3|8|1|0.0|6|6|5|37|0|0.3068860934212477|0.4983361085617045|2.437990028599936|-0.5029121250675135|0|1|True|1|1
74785|2-chloroterephthalic acid|O=C(O)c1ccc(C(=O)O)c(Cl)c1|13|200.577|1.7364|74.6|2|2|0.0|2|1|1|13|0|0.762616540545844|0.2842988913803536|1.593250609737332|-0.8011945798124382|1|0|False|1|1
74787|1-oxido-2-phenylindol-1-ium-3-one|O=C1C(c2ccccc2)=[N+]([O-])c2ccccc21|17|223.231|2.514000000000001|43.14|2|0|0.0|1|3|2|17|0|0.5503582796466059|0.2895258907337074|2.3686132066443246|0.4345797983678237|1|0|False|1|1
74792|1-(2-bromophenyl)-N,N-dimethylmethanamine|CN(C)Cc1ccccc1Br|11|214.106|2.510700000000001|3.24|1|0|0.3333333333333333|2|1|1|11|0|0.7305874766867508|0.2012226995329711|1.715214182451076|-1.3945047961486632|1|0|False|1|1
74796|4-[2-(3,3-dimethylindol-2-yl)ethenyl]phenol|CC1(C)C(C=Cc2ccc(O)cc2)=Nc2ccccc21|20|263.34000000000003|4.469300000000003|32.59|2|1|0.1666666666666666|2|3|2|20|0|0.8515157032395759|0.3639279591278182|2.476701220492652|0.734950251306105|1|0|False|1|1
74798|2-(2,4-dichlorophenoxy)acetamide|NC(=O)COc1ccc(Cl)cc1Cl|13|220.055|1.8575|52.32000000000001|2|1|0.125|3|1|1|13|0|0.8444767539980891|0.2936672983285579|1.6582151346242109|-1.8629722573321696|1|0|False|1|1
74800|1-(3-chlorophenyl)-3-methyl-1,3-diazinane-2,4,6-trione|CN1C(=O)CC(=O)N(c2cccc(Cl)c2)C1=O|17|252.657|1.6551|57.690000000000005|3|0|0.1818181818181818|1|2|1|17|0|0.7144189222898106|0.2744027936655153|2.230008722308785|-1.3309138138673415|1|0|False|1|1
74803|4-bromo-N-ethylbenzenesulfonamide|CCNS(=O)(=O)c1ccc(Br)cc1|13|264.144|1.7473|46.17|2|1|0.25|3|1|1|13|0|0.9035235750018776|0.2977715295341423|1.7093311785802552|-1.8164081823745235|1|0|False|1|1
74809|9H-fluorene-9-carboxylic acid|O=C(O)C1c2ccccc2-c2ccccc21|16|210.232|2.883500000000001|37.3|1|1|0.0714285714285714|1|3|2|16|0|0.7853386435489367|0.2747761951253943|1.85762773956238|0.1435161113695625|1|0|False|1|1
74812|2,5-ditert-butyl-4-methoxyphenol|COc1cc(C(C)(C)C)c(O)cc1C(C)(C)C|17|236.355|3.995800000000004|29.46|2|1|0.6|1|1|1|17|0|0.798384221251233|0.2273352422396667|2.2685088000874245|0.6001546375142176|1|0|False|1|1
74817|2-phenyl-1-(4-phenylphenyl)ethanone|O=C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1|21|272.347|4.779000000000004|17.07|1|0|0.05|4|3|3|21|0|0.6246377912824411|0.2785221829905662|1.406021536064923|-0.3548665032726666|1|0|False|1|1
74829|1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-ol|Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1|17|258.16099999999994|3.307220000000001|20.23|1|1|0.4|1|1|1|17|0|0.7660544662872518|0.178010796625211|2.2129406426634546|-0.5485885794241705|1|0|False|1|1
74830|(2-amino-5-nitrophenyl)-(2-chlorophenyl)methanone|Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl|19|276.679|3.0614000000000017|86.22999999999999|4|1|0.0|3|2|2|19|0|0.4038738252493739|0.667670546551418|1.902893913938719|-1.4471862537134053|1|0|True|1|1
74833|N-[(4-sulfamoylphenyl)methyl]acetamide|CC(=O)NCc1ccc(S(N)(=O)=O)cc1|15|228.273|-0.0299000000000001|89.25999999999999|3|2|0.2222222222222222|3|1|1|15|0|0.7609207273542546|0.3694378068952246|1.6667335034193016|-1.5635854672537532|1|0|False|1|1
74834|5-amino-2-chlorobenzenesulfonamide|Nc1ccc(Cl)c(S(N)(=O)=O)c1|12|206.654|0.5696000000000003|86.18|3|2|0.0|1|1|1|12|0|0.6590254973271298|0.3169676856212657|1.9655971445343887|-1.843457657284142|1|0|False|1|1
74835|2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;dihydrochloride|OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1|27|403.9790000000002|3.942700000000003|29.950000000000003|5|1|0.4285714285714285|6|4|2|27|0|0.7886610933771961|0.7065974240444409|2.278818074788361|-1.2716486945827077|1|0|False|1|1
74836|[amino(phenoxy)phosphoryl]oxybenzene|NP(=O)(Oc1ccccc1)Oc1ccccc1|17|249.206|3.2112000000000016|61.55000000000001|3|1|0.0|4|2|2|17|0|0.8449127108268838|0.5807821909788744|2.0710367545250143|-0.0409536800170882|1|0|False|1|1
74837|N,N-dimethyl-1,1-bis(phenylmethoxy)methanamine|CN(C)C(OCc1ccccc1)OCc1ccccc1|20|271.36|3.265200000000002|21.700000000000003|3|0|0.2941176470588235|7|2|2|20|0|0.7214459397268342|0.4020240518540202|2.115043116346346|-0.18931515067054|1|0|False|1|1
74839|(2S)-2-acetamido-3-phenylpropanoic acid|CC(=O)NC(Cc1ccccc1)C(=O)O|15|207.229|0.8183999999999998|66.4|2|2|0.2727272727272727|4|1|1|15|2|0.7676735501365862|0.3172210865713579|1.9190072966651144|-0.05337457716018|1|0|False|1|1
74840|(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid|CC(C)CC(NC(=O)OCc1ccccc1)C(=O)O|19|265.309|2.4121|75.63|3|2|0.4285714285714285|6|1|1|19|2|0.8278199058636257|0.443539636773054|2.1230999434379587|-0.2019566569979052|1|0|False|1|1
74854|1-(2-bromoethoxy)-4-chlorobenzene|Clc1ccc(OCCBr)cc1|11|235.508|3.113700000000001|9.23|1|0|0.25|3|1|1|11|0|0.7316525729786183|0.140343436098508|1.674531353666957|-1.0993420062131272|1|0|False|1|1
74867|1-phenanthren-3-ylethanone|CC(=O)c1ccc2ccc3ccccc3c2c1|17|220.271|4.195600000000002|17.07|1|0|0.0625|1|3|3|17|0|0.4435238545763719|0.2153824556547754|1.5976084970681868|-0.2710564713477235|1|0|False|1|1
74868|1-phenanthren-9-ylethanone|CC(=O)c1cc2ccccc2c2ccccc12|17|220.271|4.195600000000002|17.07|1|0|0.0625|1|3|3|17|0|0.4435238545763719|0.2153824556547754|1.6504668958122988|-0.1759328173644588|1|0|False|1|1
74879|1-(4-tert-butyl-2,6-dimethylphenyl)ethanone|CC(=O)c1c(C)cc(C(C)(C)C)cc1C|15|204.313|3.8035400000000026|17.07|1|0|0.5|1|1|1|15|0|0.635761527355639|0.136377094711069|2.0812598394516897|-0.29118279967562|1|0|False|1|1
74890|N-(2,5-dichlorophenyl)-3-oxobutanamide|CC(=O)CC(=O)Nc1cc(Cl)ccc1Cl|15|246.093|2.9110000000000005|46.17|2|1|0.2|3|1|1|15|0|0.8331506094225645|0.2964441529833584|1.782788503419301|-1.67511655133012|1|0|False|1|1
74892|4-[2-iodoethyl(3-iodopropyl)amino]benzenesulfonamide|NS(=O)(=O)c1ccc(N(CCI)CCCI)cc1|18|494.1360000000001|2.400500000000001|63.400000000000006|3|1|0.4545454545454545|7|1|1|18|0|0.4683356972184339|0.506154359438161|2.732175865552355|-1.317214052415639|1|0|False|1|1
74893|4-[bis(2-chloroethyl)amino]benzenesulfonamide|NS(=O)(=O)c1ccc(N(CCCl)CCCl)cc1|17|297.20699999999994|1.618|63.400000000000006|3|1|0.4|6|1|1|17|0|0.8115312082834474|0.4406345946217853|2.2994411637803545|-1.3181358147860822|1|0|False|1|1
74894|4-[bis(2-chloroethyl)amino]benzamide|NC(=O)c1ccc(N(CCCl)CCCl)cc1|16|261.152|2.0695|46.330000000000005|2|1|0.3636363636363636|6|1|1|16|0|0.796638266733187|0.3253818972931112|2.209768405418261|-0.9914510697410872|1|0|False|1|1
74902|2-[(2-hydroxyphenyl)diazenyl]phenol|Oc1ccccc1N=Nc1ccccc1O|16|214.224|3.5132000000000017|65.18|4|2|0.0|2|2|2|16|0|0.7509651704746394|0.5844117318217131|2.3287009837095347|-0.2524763693550687|1|0|True|1|1
74907|4-chloro-1-[(4-chloro-2-nitrophenyl)disulfanyl]-2-nitrobenzene|O=[N+]([O-])c1cc(Cl)ccc1SSc1ccc(Cl)cc1[N+](=O)[O-]|22|377.2300000000001|5.609200000000001|86.28|6|0|0.0|5|2|2|22|0|0.3824424771714486|0.6498486466574669|2.516054126417526|-0.9854557507700912|0|0|False|1|1
74923|5-bromo-1,2-dihydroacenaphthylene|Brc1ccc2c3c(cccc13)CC2|13|233.10799999999995|3.7009000000000025|0.0|0|0|0.1666666666666666|0|3|2|13|0|0.6503222060394052|0.2349701235291524|2.045598454462267|-0.5170724754708386|1|0|False|1|1
74925|1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;sulfuric acid|COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC|25|339.3910000000001|3.860000000000003|49.81|5|0|0.25|6|3|3|25|0|0.6824184549395481|0.7022086737811208|2.0339591451690584|0.115805907832684|1|0|False|1|1
74929|N,N'-bis[(2-chlorophenyl)methyl]propane-1,3-diamine;dihydrochloride|Clc1ccccc1CNCCCNCc1ccccc1Cl|21|323.26699999999994|4.262900000000002|24.06|2|2|0.2941176470588235|8|2|2|21|0|0.7093239702134725|0.4152178562244177|1.8139450075696235|-0.8634098671477665|1|0|False|1|1
74930|N,N'-bis[(2-chlorophenyl)methyl]propane-1,3-diamine|Clc1ccccc1CNCCCNCc1ccccc1Cl|21|323.26699999999994|4.262900000000002|24.06|2|2|0.2941176470588235|8|2|2|21|0|0.7093239702134725|0.4152178562244177|1.8139450075696235|-0.8634098671477665|1|0|False|1|1
74931|N,N'-bis[(2-chlorophenyl)methyl]butane-1,4-diamine;dihydrochloride|Clc1ccccc1CNCCCCNCc1ccccc1Cl|22|337.294|4.653000000000003|24.06|2|2|0.3333333333333333|9|2|2|22|0|0.6508543264105192|0.3744649972008254|1.8323094148790648|-0.8150037171608225|1|0|False|1|1
74932|N,N'-bis[(2-chlorophenyl)methyl]butane-1,4-diamine|Clc1ccccc1CNCCCCNCc1ccccc1Cl|22|337.294|4.653000000000003|24.06|2|2|0.3333333333333333|9|2|2|22|0|0.6508543264105192|0.3744649972008254|1.8323094148790648|-0.8150037171608225|1|0|False|1|1
74933|4-nona-2,7-dien-5-ylpyridine|CC=CCC(CC=CC)c1ccncc1|15|201.313|4.097600000000004|12.89|1|0|0.3571428571428571|5|1|1|15|0|0.6535458522362694|0.1604371926839462|2.9353803459953305|0.4349348877224067|1|0|False|1|1
74934|2-nona-2,7-dien-5-ylpyridine|CC=CCC(CC=CC)c1ccccn1|15|201.313|4.097600000000004|12.89|1|0|0.3571428571428571|5|1|1|15|0|0.6535458522362694|0.1604371926839462|2.957357090181377|-0.1266371716387266|1|0|False|1|1
74936|4-(1,5-diphenylpentan-3-yl)pyridine|c1ccc(CCC(CCc2ccccc2)c2ccncc2)cc1|23|301.43300000000005|5.430800000000005|12.89|1|0|0.2272727272727272|7|3|3|23|0|0.5667117144797573|0.2787271042577693|1.88024278300728|0.0573833744345869|0|0|False|1|1
74938|1-iodo-4-isothiocyanatobenzene|S=C=Nc1ccc(I)cc1|10|261.087|3.025500000000001|12.36|2|0|0.0|1|1|1|10|0|0.4297324523471481|0.1610488985720055|2.75824244359859|-1.61454842130231|1|0|False|1|1
74939|3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid|O=C(O)C=Cc1ccccc1C(F)(F)F|15|216.158|2.803200000000001|37.3|1|1|0.1|2|1|1|15|0|0.7715289697162626|0.2100295790938181|2.0284954264962245|-0.5083053946253|1|0|False|1|1
74940|3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid|O=C(O)C=Cc1ccc(C(F)(F)F)cc1|15|216.158|2.803200000000001|37.3|1|1|0.1|2|1|1|15|0|0.7715289697162626|0.2100295790938181|1.8572842726500696|-0.3035912373777999|1|0|False|1|1
74944|2-bromonaphthalene-1,4-dione|O=C1C=C(Br)C(=O)c2ccccc21|13|237.052|2.3444000000000003|34.14|2|0|0.0|0|2|1|13|0|0.6934727041020962|0.1872485286928348|2.063866673085748|0.5860707145125386|1|0|True|1|1
74946|4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine|Nc1ccc(N(CCCl)CCCl)cc1|14|233.142|2.5528000000000004|29.26|2|1|0.4|5|1|1|14|0|0.6251103098975596|0.2806280982020198|2.325923189242433|-0.6651370502874787|1|0|True|1|1
74951|(4-bromophenyl)-(4-fluorophenyl)methanone|O=C(c1ccc(F)cc1)c1ccc(Br)cc1|16|279.108|3.819200000000002|17.07|1|0|0.0|2|2|2|16|0|0.7636554876230705|0.2236147585200863|1.4422192445791016|-1.0305768969276248|1|0|False|1|1
74952|diphenylphosphanylmethyl(diphenyl)phosphane|c1ccc(P(CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1|27|384.3990000000001|5.209700000000003|0.0|0|0|0.04|6|4|4|27|0|0.4005163405836512|0.3521234721704426|2.086899296392964|-0.0615554466199666|0|0|False|1|1
74957|2-(butylamino)-N-(2-chloro-6-methylphenyl)acetamide;phosphoric acid|CCCCNCC(=O)Nc1c(C)cccc1Cl|17|254.761|2.9766200000000014|41.13|2|2|0.4615384615384615|6|1|1|17|0|0.7666604541986853|0.3208481654546745|1.8351523428880192|-1.7213018475814943|1|0|False|1|1
74971|naphthalene-1,2-dicarboxylic acid|O=C(O)c1ccc2ccccc2c1C(=O)O|16|216.192|2.2362|74.6|2|2|0.0|2|2|2|16|0|0.8067060229560106|0.4112111272496148|1.7011677061175623|-0.0441036174474|1|0|False|1|1
74972|4-(2-phenylpropan-2-yl)-2,6-bis(piperidin-1-ylmethyl)phenol;dihydrobromide|CC(C)(c1ccccc1)c1cc(CN2CCCCC2)c(O)c(CN2CCCCC2)c1|30|406.6140000000002|5.689900000000007|26.71|3|1|0.5555555555555556|6|4|2|30|0|0.6674616041606933|0.5724098220904466|2.317318595072408|-0.3843339944070466|0|0|True|1|1
74973|4-(2-phenylpropan-2-yl)-2,6-bis(piperidin-1-ylmethyl)phenol|CC(C)(c1ccccc1)c1cc(CN2CCCCC2)c(O)c(CN2CCCCC2)c1|30|406.6140000000002|5.689900000000007|26.71|3|1|0.5555555555555556|6|4|2|30|0|0.6674616041606933|0.5724098220904466|2.317318595072408|-0.3843339944070466|0|0|True|1|1
74974|naphthalene-1,6-dicarboxylic acid|O=C(O)c1ccc2c(C(=O)O)cccc2c1|16|216.192|2.2362|74.6|2|2|0.0|2|2|2|16|0|0.8067060229560106|0.4112111272496149|1.6346526711525282|-0.2035810657835|1|0|False|1|1
74981|3-(2-chlorophenothiazin-10-yl)propan-1-amine|NCCCN1c2ccccc2Sc2ccc(Cl)cc21|19|290.819|4.291500000000003|29.26|3|1|0.2|3|3|2|19|0|0.9141108034033432|0.4832317959979353|2.1357023700979454|-1.240832961709137|1|0|False|1|1
74982|2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-diethylethanamine|CCN(CC)CCN1c2ccccc2CCc2ccccc21|22|294.442|4.265100000000004|6.48|2|0|0.4|5|3|2|22|0|0.8125025884402287|0.2224227738309857|2.0113012418021405|-0.86653602667145|1|0|False|1|1
74989|3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione|O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1|26|366.8440000000001|5.348500000000004|54.370000000000005|3|1|0.2727272727272727|2|4|2|26|0|0.7288095712183459|0.5631930749012597|2.298900591334762|0.1658489552706538|0|0|True|1|1
74992|[9-(2,5-dicarboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium|CCN(CC)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|36|487.5760000000003|5.259200000000004|93.99|4|2|0.2758620689655172|8|4|2|36|0|0.2601359925761127|0.8215055949091643|2.932985417155612|-0.2185003558034888|0|1|False|1|1
74993|4-carboxy-3-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate|CCN(CC)c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|36|486.56800000000027|3.9245000000000014|96.82|5|1|0.2758620689655172|8|4|2|36|0|0.2995151337150425|0.8358924840888178|3.22454941715561|-0.2501089547762417|1|0|False|1|1
74994|(6-aminoxanthen-3-ylidene)azanium|Nc1ccc2cc3ccc(=[NH2+])cc-3oc2c1|16|211.244|0.7795999999999997|64.75|2|2|0.0|0|3|1|16|0|0.4260595074143981|0.2487459237053099|2.9611752312011745|0.2609727216485875|1|0|False|1|1
74995|6-iminoxanthen-3-amine|N=c1ccc2cc3ccc(N)cc3oc-2c1|16|210.236|2.5992700000000006|63.010000000000005|3|2|0.0|0|3|1|16|0|0.4422041649708676|0.3132181248499786|2.465985599094152|0.5137961904604875|1|0|False|1|1
74996|[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;copper(1+);iron(2+);hexacyanide|CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|33|443.5670000000002|5.561000000000005|56.690000000000005|3|1|0.2857142857142857|7|4|2|33|0|0.300056169472732|0.7009887831293303|2.812956181874547|-0.2541859055318089|0|1|False|1|1
74997|[9-(2-carboxyphenyl)-6-(dimethylamino)-8-[(2-iodoacetyl)amino]xanthen-3-ylidene]-dimethylazanium;chloride|CN(C)c1cc(NC(=O)CI)c2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|34|570.4070000000003|4.374100000000003|85.79|4|2|0.1923076923076923|5|4|2|34|0|0.1612039774939235|0.8321006028637553|3.0958797830940483|-0.1852214450812617|0|1|False|1|1
74998|[9-(2-carboxyphenyl)-6-(dimethylamino)-8-[(2-iodoacetyl)amino]xanthen-3-ylidene]-dimethylazanium|CN(C)c1cc(NC(=O)CI)c2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1|34|570.4070000000003|4.374100000000003|85.79|4|2|0.1923076923076923|5|4|2|34|0|0.1612039774939235|0.8321006028637553|3.0958797830940483|-0.1852214450812617|0|1|False|1|1
74999|[6-amino-2,4,5,7-tetrabromo-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;chloride|COC(=O)c1ccccc1-c1c2cc(Br)c(=[NH2+])c(Br)c-2oc2c(Br)c(N)c(Br)cc12|30|660.962|5.283200000000003|91.05|4|2|0.0476190476190476|2|4|2|30|0|0.1739680254383122|0.6516960469611243|3.3440440139764656|0.1554618962521733|0|1|False|1|1
75001|2-[3-(2-ethyl-6-methylanilino)-6-(2-ethyl-6-methylphenyl)iminoxanthen-9-yl]benzoic acid|CCc1cccc(C)c1N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(Nc4c(C)cccc4CC)cc3oc-2c1|43|566.7010000000002|9.620439999999997|74.83|4|2|0.1578947368421052|7|6|4|43|0|0.1887018957835151|0.7639940928929966|2.9679766954809583|-0.4567264713807604|0|1|False|1|1
75003|3-carboxy-4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate|CCN(CC)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1|36|486.56800000000027|3.9245000000000014|96.82|5|1|0.2758620689655172|8|4|2|36|0|0.2995151337150425|0.8358924840888178|3.229124186386379|-0.1895634114469083|1|0|False|1|1
75011|3-iodo-1,2,4,5-tetramethylbenzene|Cc1cc(C)c(C)c(I)c1C|11|260.118|3.524880000000003|0.0|0|0|0.4|0|1|1|11|0|0.6258791991138156|0.1713286277456163|2.443857479154373|-0.5439675325439001|1|0|False|1|1
75019|3-(3,4-dimethoxyphenyl)propanoic acid|COc1ccc(CCC(=O)O)cc1OC|15|210.229|1.721|55.760000000000005|3|1|0.3636363636363636|5|1|1|15|0|0.803519013281475|0.3900283742906121|1.505212293287972|0.2779364299417|1|0|False|1|1
75021|2,4,6-triiodo-3-methylphenol|Cc1c(I)cc(I)c(O)c1I|11|485.828|3.5144200000000008|20.23|1|1|0.1428571428571428|0|1|1|11|0|0.5577461621319192|0.2024090218109791|3.1315217648686584|0.0077514505493727|1|0|False|1|1
75023|2-[[(2-amino-5-chlorophenyl)-phenylmethylidene]amino]ethanol|Nc1ccc(Cl)cc1C(=NCCO)c1ccccc1|19|274.751|2.751900000000001|58.61|3|2|0.1333333333333333|4|2|2|19|0|0.6652465677397684|0.5970958117589366|2.2667797127552856|-0.4792936556140946|1|0|False|1|1
75025|1-iodo-2-phenylbenzene|Ic1ccccc1-c1ccccc1|13|280.108|3.9582000000000015|0.0|0|0|0.0|1|2|2|13|0|0.6935524550605353|0.2583191443592464|1.510032867417733|-0.5548442932168538|1|0|False|1|1
75036|4-[[4-(dimethylamino)phenyl]-methoxymethyl]-N,N-dimethylaniline|COC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1|21|284.403|3.554400000000003|15.71|3|0|0.3333333333333333|5|2|2|21|0|0.8347739440775694|0.3787830074974084|2.0906465382040533|-0.3972771362077571|1|0|True|1|1
75040|phenyl-(4-phenylphenyl)methanone|O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1|20|258.32|4.584600000000004|17.07|1|0|0.0|3|3|3|20|0|0.6281223074871519|0.260198888250459|1.2884744142704605|-0.3636507737763|1|0|False|1|1
75041|[methyl(phenyl)phosphoryl]benzene|CP(=O)(c1ccccc1)c1ccccc1|15|216.22|2.630300000000001|17.07|1|0|0.0769230769230769|2|2|2|15|0|0.7051217992074652|0.2077331064443408|2.174559952435402|-0.0453559857157866|1|0|False|1|1
75048|1-[2,2-dichloro-1-(4-methoxyphenyl)ethenyl]-4-methoxybenzene|COc1ccc(C(=C(Cl)Cl)c2ccc(OC)cc2)cc1|20|309.192|4.898300000000004|18.46|2|0|0.125|4|2|2|20|0|0.7996303369274144|0.3208979403134105|1.8959281580288003|-0.246833470392295|1|0|False|1|1
75052|1-chloro-3-(trichloromethyl)benzene|Clc1cccc(C(Cl)(Cl)Cl)c1|11|229.921|4.1667000000000005|0.0|0|0|0.1428571428571428|0|1|1|11|0|0.5863837162361379|0.1658750759673515|2.22589582701341|-1.070323740544009|1|0|False|1|1
75053|11-[3-(dimethylamino)propyl]-11-oxido-5H-benzo[b][1,4]benzodiazepin-11-ium-6-one|CN(C)CCC[N+]1([O-])c2ccccc2NC(=O)c2ccccc21|23|311.38500000000005|3.340800000000001|55.4|3|1|0.2777777777777778|4|3|2|23|2|0.6957546405361623|0.6088351475767588|3.4356194119405297|-0.0197429220671173|1|0|False|1|1
75054|11-[2-(diethylamino)ethyl]-5-hydroxybenzo[b][1,4]benzodiazepin-6-one|CCN(CC)CCN1c2ccccc2C(=O)N(O)c2ccccc21|24|325.4120000000001|3.515900000000002|47.02|4|1|0.3157894736842105|5|3|2|24|0|0.8546413681182483|0.707409458193956|2.314021718017168|-0.5489400935391998|1|0|False|1|1
75059|2-benzylisoindole-1,3-dione|O=C1c2ccccc2C(=O)N1Cc1ccccc1|18|237.258|2.482800000000001|37.38|2|0|0.0666666666666666|2|3|2|18|0|0.7523630236849838|0.3039110149524935|1.4728784437433935|-0.8860818783091111|1|0|False|1|1
75062|4-[[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]-N,N-dimethylaniline|CN(C)c1ccc(C=NN=Cc2ccc(N(C)C)cc2)cc1|22|294.402|3.271600000000002|31.200000000000003|4|0|0.2222222222222222|5|2|2|22|0|0.6258054449708078|0.5167703015370276|2.2311021657093217|-0.7761200838533135|1|0|False|1|1
75063|1-naphthalen-1-yl-N-(naphthalen-1-ylmethylideneamino)methanimine|C(=NN=Cc1cccc2ccccc12)c1cccc2ccccc12|24|308.384|5.446000000000004|24.72|2|0|0.0|3|4|4|24|0|0.3551954586273058|0.3157909483710313|2.039003378326888|-0.541175073873725|0|0|False|1|1
75070|3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazol-2-one|O=c1[nH]c2ccccc2n1C1=CCNCC1|16|215.256|1.1638|49.82|3|2|0.25|1|3|2|16|0|0.7497262815581268|0.4312954023361213|2.8144257257574985|-0.4088752941292625|1|0|False|1|1
75078|4-[4-(dimethylamino)phenyl]iminocyclohexa-2,5-dien-1-one|CN(C)c1ccc(N=C2C=CC(=O)C=C2)cc1|17|226.279|2.520200000000001|32.67|3|0|0.1428571428571428|2|2|1|17|0|0.7257793210574551|0.2521671388540272|2.535069466455941|-0.7178166254139294|1|0|True|1|1
75083|ethenyl(diphenyl)phosphane|C=CP(c1ccccc1)c1ccccc1|15|212.232|3.2628000000000013|0.0|0|0|0.0|3|2|2|15|0|0.684886176175704|0.2778705850875645|2.5507603915311883|0.1230594247959933|1|0|False|1|1
75086|5-chlorobenzene-1,3-dicarboxylic acid|O=C(O)c1cc(Cl)cc(C(=O)O)c1|13|200.577|1.7364000000000002|74.6|2|2|0.0|2|1|1|13|0|0.762616540545844|0.2842988913803536|1.72333522512195|-0.4471360456633077|1|0|False|1|1
75099|2,4-diisocyanato-1,3,5-tri(propan-2-yl)benzene|CC(C)c1cc(C(C)C)c(N=C=O)c(C(C)C)c1N=C=O|21|286.375|4.991400000000004|58.86|4|0|0.5294117647058824|5|1|1|21|0|0.5650979252786202|0.4256473447837216|3.4121244595930085|-0.0011977574450714|1|0|False|1|1
75104|4-chloro-1-methylsulfonyl-2-nitrobenzene|CS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]|14|235.648|1.6517000000000002|77.28|4|0|0.1428571428571428|2|1|1|14|0|0.5768688173580118|0.346763311010241|1.9831844318459844|-2.253729228963486|1|0|False|1|1
75107|3,3,3-tris(4-chlorophenyl)propanoic acid|O=C(O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1|26|405.7080000000001|6.455900000000004|37.3|1|1|0.0952380952380952|5|3|3|26|0|0.4947895770264084|0.4578907090581674|2.0484880153419383|-0.1765605690020384|0|0|False|1|1
75113|5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6(19),7(16),9,11,13,17,21,26(42),28(41),29(38),31,33,35,39,43-octadecaene-2,8,15,24,30,37-hexone|O=c1c2ccccc2c(=O)c2c1ccc1c3ccc4c(=O)c5c(ccc6c7ccc8c(=O)c9ccccc9c(=O)c8c7[nH]c65)c(=O)c4c3[nH]c12|50|646.614|6.349400000000004|133.99999999999997|6|2|0.0|0|11|11|50|0|0.1845815232338474|0.5699972931378356|2.813680124934532|0.186391576196064|0|1|True|1|1
75115|3,3,3-tris(4-chlorophenyl)propanenitrile|N#CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1|25|386.70900000000006|6.894880000000004|23.79|1|0|0.0952380952380952|4|3|3|25|0|0.447518759389733|0.3304979603395808|2.1831020223144364|-0.424134689140004|0|0|False|1|1
75116|5-chloro-2-(4-chlorophenoxy)-N,N-dimethyl-4-nitroaniline|CN(C)c1cc(Cl)c([N+](=O)[O-])cc1Oc1ccc(Cl)cc1|21|327.16700000000003|4.759900000000003|55.61|4|0|0.1428571428571428|4|2|2|21|0|0.5999895141158146|0.6046686112612123|2.1620355232661765|-1.3488868871686903|1|0|False|1|1
75123|2-(1,3-diphenylimidazolidin-2-ylidene)-1,3-diphenylimidazolidine|c1ccc(N2CCN(c3ccccc3)C2=C2N(c3ccccc3)CCN2c2ccccc2)cc1|34|444.5820000000002|6.166600000000006|12.96|4|0|0.1333333333333333|4|6|4|34|0|0.3733042601729606|0.4570184684609085|2.013860193664321|-0.3310723229551176|0|1|False|1|1
75147|2-bromo-4-tert-butylphenol|CC(C)(C)c1ccc(O)c(Br)c1|12|229.117|3.452200000000002|20.23|1|1|0.4|0|1|1|12|0|0.7218194095667746|0.1653944141055099|1.9937361023507665|-0.2819783301729083|1|0|False|1|1
75149|2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoic acid|O=C(O)c1ccccc1C(=O)OCCOCCO|18|254.23799999999991|0.5505|93.06|5|2|0.3333333333333333|7|1|1|18|0|0.5449402564837161|0.5011646512669724|1.8707963490688384|-0.2237619317677278|1|0|False|1|1
75150|2-[2-[N-ethyl-3-methyl-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl]isoindole-1,3-dione|CCN(CCN1C(=O)c2ccccc2C1=O)c1ccc(N=Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1|38|547.6620000000003|5.5461200000000055|112.37|9|0|0.2222222222222222|8|5|4|38|0|0.2112767993674196|0.4186485543171416|2.8780601940615185|-1.7807411802929949|0|1|True|1|1
75155|N,N-dimethyl-3-(11-oxido-5,6-dihydrobenzo[b][1]benzazepin-11-ium-11-yl)propan-1-amine|CN(C)CCC[N+]1([O-])c2ccccc2CCc2ccccc21|22|296.41400000000004|3.873700000000003|26.3|2|0|0.3684210526315789|4|3|2|22|0|0.6321200792078016|0.3419324224904069|2.9392200604834606|0.0268167202182772|1|0|False|1|1
75160|3-hydroxy-N-(4-nitrophenyl)naphthalene-2-carboxamide|O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2cc1O|23|308.29300000000006|3.705900000000001|92.47|4|2|0.0|3|3|3|23|0|0.5696067223091325|0.7660039699500185|1.804006755222355|-1.1841705528655002|1|0|False|1|1
75172|(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid|NCCCCC(NC(=O)OCc1ccccc1)C(=O)O|20|280.324|1.4949999999999997|101.65|4|3|0.4285714285714285|8|1|1|20|2|0.6261974513743437|0.4377158506437552|2.2289449652118947|0.10309551276884|1|0|False|1|1
75175|5-methyl-3-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol|Cc1cc(O)c(O)c(C(C)(C)CC(C)(C)C)c1|17|236.355|4.120020000000004|40.46|2|2|0.6|2|1|1|17|0|0.7582281696088186|0.2677230019954512|2.4568615728960115|0.1501428481114764|1|0|True|1|1
75176|5-tert-butyl-2-chloro-1,3-dinitrobenzene|CC(C)(C)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1|17|258.66099999999994|3.453900000000002|86.28|4|0|0.4|2|1|1|17|0|0.6003241239198461|0.3607631760715884|2.3282694440945804|-1.0544471029728706|1|0|False|1|1
75177|2,5-dichloro-1,3-dinitrobenzene|O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1Cl|14|236.998|2.8098|86.28|4|0|0.0|2|1|1|14|0|0.5838856247896914|0.350760314258208|2.276657508769061|-1.1714189914294284|1|0|False|1|1
75178|N-[methoxy-(2,4,5-trichlorophenoxy)phosphoryl]ethanamine|CCNP(=O)(OC)Oc1cc(Cl)c(Cl)cc1Cl|17|318.524|4.389600000000002|47.56|3|1|0.3333333333333333|5|1|1|17|2|0.6459026703493795|0.4299357294217726|3.2608342681445306|-0.5292168450060294|1|0|False|1|1
75181|1-benzyl-2H-indazol-3-one|O=c1[nH]n(Cc2ccccc2)c2ccccc12|17|224.263|2.3779000000000003|37.79|2|1|0.0714285714285714|2|3|3|17|0|0.7126447203202548|0.3936282572598357|1.910197966455943|-0.9198626687708116|1|0|False|1|1
75182|4-phenoxybenzoic acid|O=C(O)c1ccc(Oc2ccccc2)cc1|16|214.22000000000003|3.177100000000001|46.53|2|1|0.0|3|2|2|16|0|0.8530120030071887|0.4069096801437016|1.3069692111342857|-0.3597155281586874|1|0|False|1|1
75183|4-(4-carboxyphenoxy)benzoic acid|O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1|19|258.229|2.875300000000001|83.83|3|2|0.0|4|2|2|19|0|0.880391593518121|0.6025602316243929|1.4756649086914262|-0.1610826323829473|1|0|False|1|1
75184|8-nitronaphthalene-1-carboxylic acid|O=C(O)c1cccc2cccc([N+](=O)[O-])c12|16|217.18|2.446200000000001|80.44|3|1|0.0|2|2|2|16|0|0.6183434014224874|0.4991025627618768|1.922876097725954|-0.5583735334728313|1|0|False|1|1
75194|disodium;2-[(3,5-diiodo-4-oxidophenyl)-(3,5-diiodo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate|O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I|28|819.896|4.3553000000000015|80.25999999999999|4|0|0.0|3|3|2|28|0|0.4322136918944774|0.4901922395282536|3.8569798118691416|-0.1177390861790035|0|0|True|1|1
75195|2-[(3,5-diiodo-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-hydroxy-3,5-diiodophenyl)methyl]benzoic acid|O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I|28|821.912|6.322000000000003|74.6|3|2|0.0|3|3|2|28|0|0.3560844117877171|0.5070060626311567|3.1333870993185338|0.0975028832173964|0|0|True|1|1
75196|1-[(2,4-dinitrophenyl)disulfanyl]-2,4-dinitrobenzene|O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1|26|398.3340000000002|4.118800000000002|172.56|10|0|0.0|7|2|2|26|0|0.3746913139885062|0.329371878930801|2.6322627797556084|-0.7545776289720769|0|0|False|1|1
75201|2,4-dinitrobenzenethiol|O=[N+]([O-])c1ccc(S)c([N+](=O)[O-])c1|13|200.175|1.7917|86.28|5|1|0.0|2|1|1|13|0|0.4475734113973713|0.4124178988856614|2.4293383925427623|-1.3643131454330768|1|0|False|1|1
75202|2-(1-methylbenzimidazol-2-yl)phenol|Cn1c(-c2ccccc2O)nc2ccccc21|17|224.263|2.945900000000001|38.05|3|1|0.0714285714285714|1|3|3|17|0|0.6897287497771991|0.4526997362562371|1.85832874824558|-0.5875839195661117|1|0|False|1|1
75206|2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenol|Cc1cc(C(C)(C)CC(C)(C)C)ccc1O|16|220.356|4.414420000000004|20.23|1|1|0.6|2|1|1|16|0|0.7821586523406744|0.1842366804166054|2.207098569156962|-0.3045152735377437|1|0|False|1|1
75209|3-[N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-methylanilino]propanenitrile|Cc1cccc(N(CCC#N)CCN2C(=O)CCC2=O)c1|21|285.347|1.8641|64.41|4|0|0.4375|6|2|1|21|0|0.7483898868392072|0.4269488347465565|2.413760699962808|-1.4871577439290855|1|0|False|1|1
75210|2-ethoxynaphthalene-1-carboxylic acid|CCOc1ccc2ccccc2c1C(=O)O|16|216.236|2.936700000000001|46.53|2|1|0.1538461538461538|3|2|2|16|0|0.8575212850410715|0.4070376080500794|1.6729823215021788|-0.4533356939467562|1|0|False|1|1
75212|1-methyl-4-[2-(4-methylphenyl)sulfonylsulfanylethylsulfanylsulfonyl]benzene|Cc1ccc(S(=O)(=O)SCCSS(=O)(=O)c2ccc(C)cc2)cc1|24|402.5840000000001|3.8474400000000033|68.28|6|0|0.25|7|2|2|24|0|0.5175730260382844|0.6663917286479579|2.596384368172023|-0.4970860475969499|1|0|False|1|1
75213|2-bromo-1-(3-nitrophenyl)ethanone|O=C(CBr)c1cccc([N+](=O)[O-])c1|13|244.044|2.1724|60.21|3|0|0.125|3|1|1|13|0|0.3540105697307811|0.3204066265044009|1.9973193104483864|-1.4377905851065385|1|0|False|1|1
75214|N,N'-bis[(2-chlorophenyl)methyl]pentane-1,5-diamine;dihydrochloride|Clc1ccccc1CNCCCCCNCc1ccccc1Cl|23|351.3209999999999|5.043100000000004|24.06|2|2|0.3684210526315789|10|2|2|23|0|0.5859631358708259|0.3388712000980204|1.8600371323308968|-0.7332029170442651|0|0|False|1|1
75215|N,N'-bis[(2-chlorophenyl)methyl]pentane-1,5-diamine|Clc1ccccc1CNCCCCCNCc1ccccc1Cl|23|351.3209999999999|5.043100000000004|24.06|2|2|0.3684210526315789|10|2|2|23|0|0.5859631358708259|0.3388712000980204|1.8600371323308968|-0.7332029170442651|0|0|False|1|1
75216|N,N'-bis[(2-chlorophenyl)methyl]octane-1,8-diamine;dihydrochloride|Clc1ccccc1CNCCCCCCCCNCc1ccccc1Cl|26|393.40199999999993|6.213400000000005|24.06|2|2|0.4545454545454545|13|2|2|26|0|0.3952779040177037|0.3371468301912976|1.8900869671471645|-0.6486025804622345|0|0|False|1|1
75217|N,N'-bis[(2-chlorophenyl)methyl]octane-1,8-diamine|Clc1ccccc1CNCCCCCCCCNCc1ccccc1Cl|26|393.40199999999993|6.213400000000005|24.06|2|2|0.4545454545454545|13|2|2|26|0|0.3952779040177037|0.3371468301912976|1.8900869671471645|-0.6486025804622345|0|0|False|1|1
75219|1-(4-methylphenyl)sulfonylimidazole|Cc1ccc(S(=O)(=O)n2ccnc2)cc1|15|222.26900000000003|1.42852|51.96|4|0|0.1|2|2|2|15|0|0.771960216225845|0.4554523260729116|2.171622129792928|-1.6980371599875204|1|0|False|1|1
75220|3-(2-chloro-5-oxophenothiazin-10-yl)propan-1-amine|NCCCN1c2ccccc2S(=O)c2ccc(Cl)cc21|20|306.81800000000004|3.307000000000002|46.33|3|1|0.2|3|3|2|20|2|0.9460874736252548|0.55008090854656|3.0248463966751693|-0.90733774484548|1|0|False|1|1
75224|1-[2,4,6-tri(propan-2-yl)phenyl]ethanone|CC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C|18|246.394|5.259400000000005|17.07|1|0|0.5882352941176471|4|1|1|18|0|0.6622320591602521|0.1743610628091866|2.3216528841858945|0.0498347660064666|0|0|False|1|1
75228|[dimethoxy(phenyl)methyl]benzene|COC(OC)(c1ccccc1)c1ccccc1|17|228.29100000000005|3.180500000000002|18.46|2|0|0.2|4|2|2|17|0|0.7481811728027318|0.2931856940644641|2.059383379328782|-0.0681189642452882|1|0|False|1|1
75230|4-[(methyldiazenyl)methyl]-N-propan-2-ylbenzamide|CN=NCc1ccc(C(=O)NC(C)C)cc1|16|219.288|2.4068000000000005|53.82|3|1|0.4166666666666667|4|1|1|16|0|0.7766315300563547|0.385035266637052|2.397283090732948|-0.8915853620531062|1|0|True|1|1
75237|2-phenoxybenzoic acid|O=C(O)c1ccccc1Oc1ccccc1|16|214.22|3.177100000000001|46.53|2|1|0.0|3|2|2|16|0|0.8530120030071888|0.4069096801437016|1.395620716151008|-0.3822158476011562|1|0|False|1|1
75239|2-(2-chloroethoxy)ethoxybenzene|ClCCOCCOc1ccccc1|13|200.665|2.3208|18.46|2|0|0.4|6|1|1|13|0|0.5184844294882487|0.2068339441325338|1.7192482520331165|-1.0733354939647692|1|0|False|1|1
75243|(3-nitrophenyl)-phenylmethanone|O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1|17|227.219|2.825800000000001|60.21|3|0|0.0|3|2|2|17|0|0.4598566057363678|0.4482925113290444|1.5493011972251691|-1.1037918648531353|1|0|False|1|1
75251|2-[4-(carboxymethoxy)phenoxy]acetic acid|O=C(O)COc1ccc(OCC(=O)O)cc1|16|226.184|0.6134|93.06000000000002|4|2|0.2|6|1|1|16|0|0.7378411213292275|0.4709140054321444|1.58376176206162|-0.375760261713|1|0|False|1|1
75253|4-(1,3-thiazol-2-yldiazenyl)benzene-1,3-diol|Oc1ccc(N=Nc2nccs2)c(O)c1|15|221.24100000000004|2.9697000000000005|78.07000000000001|6|2|0.0|2|2|2|15|0|0.7649735119857822|0.5748586453872144|2.8823785570865645|-0.7696939543014735|1|0|True|1|1
75255|4-[3-(trifluoromethyl)phenyl]piperidin-4-ol|OC1(c2cccc(C(F)(F)F)c2)CCNCC1|17|245.244|2.2764000000000006|32.26|2|2|0.5|1|2|1|17|0|0.7951778520354039|0.2347602165289691|2.414770018829099|-0.3829275295624352|1|0|False|1|1
75265|1-heptylpyridin-1-ium-3-carboxamide;chloride|CCCCCCC[n+]1cccc(C(N)=O)c1|16|221.324|2.0434|46.97|1|1|0.5384615384615384|7|1|1|16|0|0.5556347425702637|0.2607321043246117|2.312585398425254|-0.0263840158145749|1|0|False|1|1
75266|1-heptylpyridin-1-ium-3-carboxamide|CCCCCCC[n+]1cccc(C(N)=O)c1|16|221.324|2.0434|46.97|1|1|0.5384615384615384|7|1|1|16|0|0.5556347425702637|0.2607321043246117|2.312585398425254|-0.0263840158145749|1|0|False|1|1
75281|2,6-dichloro-7-methylpurine|Cn1cnc2nc(Cl)nc(Cl)c21|12|203.032|1.6700999999999997|43.6|4|0|0.1666666666666666|0|2|2|12|0|0.4827053808311241|0.3830333392398525|2.901687015953293|-0.947926233422825|1|0|False|1|1
75284|2,2-dichloro-1-(2,4-dichlorophenyl)ethanone|O=C(c1ccc(Cl)cc1Cl)C(Cl)Cl|13|257.93100000000004|3.979800000000001|17.07|1|0|0.125|2|1|1|13|0|0.5787127288369467|0.1546535801704846|2.172728437791632|-0.8307888923864615|1|0|False|1|1
75287|6,42,48-triazatridecacyclo[25.18.2.139,42.02,22.05,21.07,20.08,17.010,15.024,46.028,41.031,40.033,38.043,47]octatetraconta-1(45),2(22),3,5(21),7(20),8(17),10,12,14,18,24(46),25,27(47),28(41),29,31(40),33,35,37,39(48),43-henicosaene-9,16,23,32-tetrone|O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c2ccc3c4ccc5c6c(ccc(c(=O)c3c21)c46)c1ccc2c(=O)c3ccccc3c3nn5c1c23|52|665.6640000000001|8.850399999999995|101.37|6|1|0.0|0|13|12|52|0|0.1288599842870786|0.5665890297586645|3.4253727955766777|0.3002197303581519|0|1|True|1|1
75290|N-phenyl-N-(trichloromethylsulfanyl)benzenesulfonamide|O=S(=O)(c1ccccc1)N(SC(Cl)(Cl)Cl)c1ccccc1|21|382.72100000000006|4.857800000000003|37.38|3|0|0.0769230769230769|4|2|2|21|0|0.5596699106827173|0.4955302844877955|2.5611937530581645|-0.8756748926525714|1|0|False|1|1
75291|3-amino-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid|CNC(=O)c1c(I)c(N)c(I)c(C(=O)O)c1I|17|571.878|2.1404|92.42|3|3|0.1111111111111111|2|1|1|17|0|0.3747884981396142|0.3841926650051485|2.9172043278155115|-0.1257647599641058|0|0|False|1|1
75294|4-benzylbenzene-1,3-diol|Oc1ccc(Cc2ccccc2)c(O)c1|15|200.237|2.6886|40.46|2|2|0.0769230769230769|2|2|2|15|0|0.7820224254390317|0.3615799827651679|1.6704247109327195|0.6597109618686268|1|0|False|1|1
75295|3,3-diphenylpropanenitrile|N#CCC(c1ccccc1)c1ccccc1|16|207.276|3.7321800000000014|23.79|1|0|0.1333333333333333|3|2|2|16|0|0.7518572149673748|0.2405344391309374|1.7929684426151071|-0.4335860899346936|1|0|False|1|1
75296|1-[2-(2-chloroethoxy)ethoxy]-2-methoxybenzene|COc1ccccc1OCCOCCCl|15|230.69099999999992|2.3294000000000006|27.69|3|0|0.4545454545454545|7|1|1|15|0|0.5316381499310439|0.2851734904314824|1.7881620991259195|-0.7390812091544333|1|0|False|1|1
75298|2-chloro-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide|CN(C(=O)CCl)C(C)(C)Cc1ccccc1|16|239.746|2.704900000000001|20.31|1|0|0.4615384615384615|4|1|1|16|0|0.7402662802571003|0.1781439326643708|2.378106972664968|-0.5680157879221751|1|0|False|1|1
75302|4-bromobenzenesulfonohydrazide|NNS(=O)(=O)c1ccc(Br)cc1|12|251.105|0.6011000000000002|72.19|3|2|0.0|2|1|1|12|0|0.5968380812099403|0.3578629578449643|2.0163766575616826|-1.4877009154971248|1|0|False|1|1
75303|4-bromonaphthalen-1-amine|Nc1ccc(Br)c2ccccc12|12|222.08500000000004|3.1845000000000008|26.02|1|1|0.0|0|2|2|12|0|0.6803032502514186|0.2447188613720305|1.7637696157064795|-0.5334662391988834|1|0|False|1|1
75304|2,4-bis[2-(4-hydroxyphenyl)propan-2-yl]phenol|CC(C)(c1ccc(O)cc1)c1ccc(O)c(C(C)(C)c2ccc(O)cc2)c1|27|362.4690000000001|5.455200000000007|60.69|3|3|0.25|4|3|3|27|0|0.5777954404933204|0.6588366467081994|2.3376223720286013|0.1547554432407814|0|0|False|1|1
75305|3,6-dinitrophthalic acid|O=C(O)c1c([N+](=O)[O-])ccc([N+](=O)[O-])c1C(=O)O|18|256.126|0.8994|160.88|6|2|0.0|4|1|1|18|0|0.5923755122964306|0.3868498151647674|2.396072951075526|-0.4578119866112944|1|0|False|1|1
75313|3-(phenylmethoxycarbonylamino)propanoic acid|O=C(O)CCNC(=O)OCc1ccccc1|16|223.228|1.3875000000000002|75.63000000000001|3|2|0.2727272727272727|5|1|1|16|0|0.7904066189910839|0.4135393182770042|1.5778992445791022|-0.492093945531675|1|0|False|1|1
75314|(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid|NC(=O)CC(NC(=O)OCc1ccccc1)C(=O)O|19|266.253|0.2413999999999991|118.72|4|3|0.25|6|1|1|19|2|0.6811326795965003|0.4183061034620528|2.1761759789409183|-0.166272930509379|1|0|False|1|1
75324|1,3,7,9-tetramethylpurine-2,6,8-trione|Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2C|16|224.22|-1.725599999999999|70.93|7|0|0.4444444444444444|0|2|2|16|0|0.5338448720711153|0.3470457884747372|2.572002133884917|-0.6554573315501189|1|0|False|1|1
75325|N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]propanamide|CCC(=O)Nc1cc(N(CC)CC)ccc1N=Nc1c(Br)cc([N+](=O)[O-])cc1C#N|30|473.3310000000001|5.839080000000005|123.99|7|1|0.3|8|2|2|30|0|0.2930790883237619|0.6523969955849145|2.931506302907046|-1.7148302533702469|0|0|True|1|1
75330|4-dodecoxybenzoic acid|CCCCCCCCCCCCOc1ccc(C(=O)O)cc1|22|306.446|5.684500000000005|46.53|2|1|0.631578947368421|13|1|1|22|0|0.4764892811380339|0.2566306070883421|1.6722354450988457|-0.1473037472951136|0|0|False|1|1
75342|4-bromo-2-(hydroxymethyl)phenol|OCc1cc(Br)ccc1O|10|203.035|1.647|40.46|2|2|0.1428571428571428|1|1|1|10|0|0.7278447020190137|0.2353855459939015|1.917925776931924|0.42939819815005|1|0|False|1|1
75349|4',5'-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3ccccc31)c1ccc(O)c(Cl)c1Oc1c2ccc(O)c1Cl|27|401.20100000000014|4.972600000000003|75.99000000000001|5|2|0.05|0|5|3|27|0|0.5203992269139676|0.723777263635568|3.3286227574537364|0.5825141587288037|1|1|False|1|1
75356|4,5,6-trichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)cc2[nH]1|16|289.471|4.5419|28.68|1|1|0.125|0|2|2|16|0|0.7085729288594497|0.2700941017802451|2.7761682555681126|-1.013148883275081|1|0|False|1|1
75357|4,5,6,7-tetrachloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1|17|323.916|5.1953|28.68|1|1|0.125|0|2|2|17|0|0.5239110529770662|0.2799011255050483|2.9996239244978984|-0.6346987132728942|0|0|False|1|1
75358|4,5,6,7-tetrabromo-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1|17|501.7200000000001|5.6317|28.68|1|1|0.125|0|2|2|17|0|0.3677814222446929|0.3094690043199865|3.191855742679717|-0.3446424951496412|0|0|False|1|1
75368|1-chloro-4-[cyclohexyloxy(methoxy)phosphoryl]sulfanylbenzene|COP(=O)(OC1CCCCC1)Sc1ccc(Cl)cc1|19|320.778|5.535900000000004|35.53|4|0|0.5384615384615384|5|2|1|19|2|0.6675564308973264|0.3894145132964667|3.1165776554695173|-0.3374921841054894|0|0|False|1|1
75371|4-N,4-N-diphenylbenzene-1,4-diamine|Nc1ccc(N(c2ccccc2)c2ccccc2)cc1|20|260.34000000000003|4.738600000000003|29.26|2|1|0.0|3|3|3|20|0|0.6891561385730999|0.4197287919192655|1.6159692063245463|-0.5020109028208399|1|0|True|1|1
75378|4-bromo-2-fluoro-1-methoxybenzene|COc1ccc(Br)cc1F|10|205.026|2.596800000000001|9.23|1|0|0.1428571428571428|1|1|1|10|0|0.684059158093248|0.1168245541611737|1.5160180846242302|-1.51343813464866|1|0|False|1|1
75379|5-tert-butylbenzene-1,3-dicarboxylic acid|CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1|16|222.24|2.3805|74.6|2|2|0.3333333333333333|2|1|1|16|0|0.8051307232395466|0.293531484430837|1.8665372183126845|-0.29906606818555|1|0|False|1|1
75382|2-ethoxy-4-N,4-N-diethylbenzene-1,4-diamine|CCOc1cc(N(CC)CC)ccc1N|15|208.305|2.5137|38.49|3|1|0.5|5|1|1|15|0|0.7555590111757237|0.3589989145155481|2.0203567585787763|-1.3597579544835534|1|0|True|1|1
75386|4-[1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol|Cc1cc(C2(c3ccc(O)c(C)c3)CCCCC2)ccc1O|22|296.41|4.964840000000004|40.46|2|2|0.4|2|3|2|22|0|0.821532320799976|0.4036648904760773|2.427896558179313|0.5540278929496728|1|0|False|1|1
75388|1-(2-methylphenoxy)-2,4-dinitrobenzene|Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|20|274.232|3.603720000000002|95.51|5|0|0.0769230769230769|4|2|2|20|0|0.6264303352043037|0.604420381357125|1.8986497814054228|-1.266234105148225|1|0|False|1|1
75390|4-[4-(diethylamino)-2-methylphenyl]iminonaphthalen-1-one|CCN(CC)c1ccc(N=C2C=CC(=O)c3ccccc32)c(C)c1|24|318.4200000000001|4.714520000000005|32.67|3|0|0.238095238095238|4|3|2|24|0|0.8172411100956204|0.452070203299258|2.509600677293186|-0.7361788661358667|1|0|True|1|1
75391|4-[4-(diethylamino)phenyl]iminonaphthalen-1-one|CCN(CC)c1ccc(N=C2C=CC(=O)c3ccccc32)cc1|23|304.39300000000003|4.406100000000004|32.67|3|0|0.2|4|3|2|23|0|0.8380462983009503|0.4454025437148597|2.406699912833973|-0.6243456437647303|1|0|True|1|1
75392|1,3,8-trinitronaphthalene|O=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cccc2c1|19|263.165|2.5644|129.42000000000002|6|0|0.0|3|2|2|19|0|0.6173203294788904|0.4869879217500617|2.321972925424971|-0.7607680612418157|1|0|False|1|1
75398|2-bromo-1,3,5-trifluorobenzene|Fc1cc(F)c(Br)c(F)c1|10|210.98|2.8664000000000005|0.0|0|0|0.0|0|1|1|10|0|0.4567365286392935|0.1618348088790238|2.211913153657763|-1.10984031966391|1|0|False|1|1
75414|5-chloro-2-(5-chloro-4,7-dimethyl-3-oxo-1-benzothiophen-2-ylidene)-4,7-dimethyl-1-benzothiophen-3-one|Cc1cc(Cl)c(C)c2c1SC(=C1Sc3c(C)cc(Cl)c(C)c3C1=O)C2=O|26|421.3700000000002|6.715680000000003|34.14|4|0|0.2|0|4|2|26|0|0.4426575337554758|0.4490715939902078|3.460941137815309|-0.2657030540918768|0|0|True|1|1
75416|N-(24-benzamido-6,13,19,26-tetraoxo-16-azaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.020,25]nonacosa-1(17),2(15),3,5(14),7(12),8,10,18(27),20(25),21,23,28-dodecaen-8-yl)benzamide|O=C(Nc1cccc2c(=O)c3c(ccc4c5ccc6c(=O)c7c(NC(=O)c8ccccc8)cccc7c(=O)c6c5[nH]c43)c(=O)c12)c1ccccc1|51|665.6610000000002|6.7549000000000055|142.26999999999998|6|3|0.0|4|9|9|51|0|0.1775613917765867|0.6265399854517167|2.805915215508799|-0.1254956183695451|0|1|True|1|1
75417|2-(1-amino-9,10-dioxoanthracen-2-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione|Nc1c(-c2nc3cc4c(cc3o2)C(=O)c2ccccc2C4=O)ccc2c1C(=O)c1ccccc1C2=O|36|470.4400000000003|4.627800000000003|120.32999999999998|7|1|0.0|1|7|5|36|0|0.3474257767013075|0.4334968475462007|2.64310572783522|-0.1469120287142416|1|1|True|1|1
75418|disodium;1-[(2-sulfonatonaphthalen-1-yl)methyl]naphthalene-2-sulfonate|O=S(=O)([O-])c1ccc2ccccc2c1Cc1c(S(=O)(=O)[O-])ccc2ccccc12|29|426.4710000000001|3.392000000000003|114.4|6|0|0.0476190476190476|4|4|4|29|0|0.4621337140207135|0.6052930196314313|2.8640531601318777|-0.3299725158601138|1|0|False|1|1
75419|3,5-ditert-butylaniline|CC(C)(C)c1cc(N)cc(C(C)(C)C)c1|15|205.345|3.863800000000002|26.02|1|1|0.5714285714285714|0|1|1|15|0|0.6393406522550221|0.1710579282449433|2.120448098561001|-0.4527177247857734|1|0|False|1|1
75433|1-[[(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]methyl]naphthalen-2-ol|Oc1ccc2ccccc2c1C=NN=Cc1c(O)ccc2ccccc12|26|340.38200000000006|4.857200000000004|65.18|4|2|0.0|3|4|4|26|0|0.413172058973052|0.7042697170835048|2.4335819512077457|-0.1907063371531307|1|0|True|1|1
75439|2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid|CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O|27|380.4410000000001|3.0610000000000017|113.96000000000002|5|3|0.5263157894736842|9|1|1|27|2|0.5674470246690483|0.4421809770692723|2.4369363092646577|-0.3673090210430925|1|0|False|1|1
75440|4,11-dichloro-5,12-dihydroquinolino[2,3-b]acridine-6,7,13,14-tetrone|O=C1c2[nH]c3c(Cl)cccc3c(=O)c2C(=O)c2[nH]c3c(Cl)cccc3c(=O)c21|28|411.2000000000001|3.4518000000000013|99.86|4|2|0.0|0|5|4|28|0|0.4077766228736419|0.6050758770000009|2.9320785505798224|0.0251654229556143|1|0|True|1|1
75441|2-naphthalen-1-yl-4-piperidin-1-yl-2-(2-piperidin-1-ylethyl)butanamide|NC(=O)C(CCN1CCCCC1)(CCN1CCCCC1)c1cccc2ccccc12|30|407.6020000000001|4.314900000000003|49.57000000000001|3|1|0.5769230769230769|8|4|2|30|0|0.709126894862982|0.6454010442666421|2.505679277493435|-0.5116663744900432|1|1|False|1|1
75442|2-N,2-N-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;chloride|CN(C)c1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1|24|315.40000000000003|3.312900000000001|46.03000000000001|3|1|0.1|2|4|4|24|0|0.3505773259919222|0.5001618030645457|2.5894401618495504|-0.6846367175242749|1|0|False|1|1
75443|2-N,2-N-dimethyl-10-phenylphenazin-10-ium-2,8-diamine|CN(C)c1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1|24|315.40000000000003|3.312900000000001|46.03000000000001|3|1|0.1|2|4|4|24|0|0.3505773259919222|0.5001618030645457|2.5894401618495504|-0.6846367175242749|1|0|False|1|1
75444|[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;chloride|CC[NH+]=C1C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21|36|478.7040000000002|5.797500000000007|20.450000000000003|2|1|0.303030303030303|9|4|3|36|0|0.4196365021879109|0.4268242962767292|3.209214465699299|-0.3199994858469444|0|0|True|1|1
75445|4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline|CCN=C1C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21|36|477.69600000000025|7.716900000000009|18.84|3|0|0.303030303030303|9|4|3|36|0|0.3141154755640316|0.4211033595505565|2.8801209630854085|-0.4551532511331388|0|0|True|1|1
75447|6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid|Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)cc1|27|382.39700000000016|2.7777200000000004|117.77|5|2|0.0526315789473684|2|4|3|27|0|0.3997039380129121|0.7437776565449519|2.3375804316924924|-0.7746028845436776|1|0|False|1|1
75448|4-chloro-1-(2,4-dichlorophenoxy)-2-nitrobenzene|O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl|19|318.543|5.3473000000000015|52.370000000000005|3|0|0.0|3|2|2|19|0|0.5661283620978897|0.4824554197520803|1.8502945056546949|-1.3547720065065634|0|0|False|1|1
75450|1-phenylsulfanyl-3-(3-phenylsulfanylphenyl)sulfanylbenzene|c1ccc(Sc2cccc(Sc3cccc(Sc4ccccc4)c3)c2)cc1|27|402.609|8.140200000000004|0.0|3|0|0.0|6|4|4|27|0|0.3192913897395588|0.5621395607576427|1.860897759744617|-0.3690015689377444|0|0|False|1|1
75462|1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;chloride|CCN1C(=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21|25|327.451|5.041400000000004|7.12|1|0|0.1739130434782608|3|4|3|25|0|0.6112259590099585|0.2159128151461623|2.795967569158728|-0.368735116025584|0|0|True|1|1
75463|1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline|CCN1C(=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21|25|327.451|5.041400000000004|7.12|1|0|0.1739130434782608|3|4|3|25|0|0.6112259590099585|0.2159128151461623|2.795967569158728|-0.368735116025584|0|0|True|1|1
75468|1-(diethoxymethyl)-4-methoxybenzene|CCOC(OCC)c1ccc(OC)cc1|15|210.273|2.766800000000001|27.69|3|0|0.5|6|1|1|15|0|0.675605626353774|0.2813127037637787|2.0253605913313883|-0.2489633380435932|1|0|False|1|1
75476|2-chloro-6-nitro-1,3-benzothiazole|O=[N+]([O-])c1ccc2nc(Cl)sc2c1|13|214.633|2.8579000000000008|56.03|4|0|0.0|1|2|2|13|0|0.5418468066415272|0.4367786641104428|2.2843743653934414|-2.4564257411710004|1|0|False|1|1
75479|2-benzylsulfanyl-1-phenylethanone|O=C(CSCc1ccccc1)c1ccccc1|17|242.343|3.8027000000000015|17.07|2|0|0.1333333333333333|5|2|2|17|0|0.7417200762245564|0.3008034630873874|1.5263493510713246|-1.1271931131124706|1|0|False|1|1
75487|N-(3-chlorophenyl)-3-oxobutanamide|CC(=O)CC(=O)Nc1cccc(Cl)c1|14|211.648|2.2576|46.17|2|1|0.2|3|1|1|14|0|0.7799805215565466|0.2841108298500885|1.6803911120079285|-1.5893954830102714|1|0|False|1|1
75489|2-tert-butyl-6-phenylphenol|CC(C)(C)c1cccc(-c2ccccc2)c1O|17|226.319|4.356700000000004|20.23|1|1|0.25|1|2|2|17|0|0.7657596204854669|0.2438081098562208|1.7544233739845811|-0.0402836814390941|1|0|False|1|1
75490|4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenol|Cc1cc(-c2cc(C)c(O)c(C)c2)cc(C)c1O|18|242.318|3.998480000000002|40.46|2|2|0.25|1|2|2|18|0|0.7931624840256952|0.3542767264334959|1.910101591028212|0.0938551654973944|1|0|False|1|1
75492|2-N,4-N,6-N-tris(methoxymethyl)-1,3,5-triazine-2,4,6-triamine|COCNc1nc(NCOC)nc(NCOC)n1|18|258.282|-0.0810000000000001|102.45|9|3|0.6666666666666666|9|1|1|18|0|0.5245373125673586|0.2432887455543639|3.091429736772403|-0.2655836775809834|1|0|False|1|1
75494|5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione|O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21|22|294.218|1.9748|86.74000000000001|6|0|0.0|1|4|2|22|0|0.5900756928005495|0.4710176138180785|2.3672256666171947|0.3418642394700455|1|0|False|1|1
75498|5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione|O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O|24|322.22800000000007|1.5388|103.81|7|0|0.0|2|4|2|24|0|0.4690057904283304|0.4466414132222029|2.481905998600197|0.1830901096701541|1|0|False|1|1
75500|1-[bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene|O=C=Nc1ccc(C(c2ccc(N=C=O)cc2)c2ccc(N=C=O)cc2)cc1|28|367.3640000000001|4.768700000000004|88.28999999999999|6|0|0.0454545454545454|6|3|3|28|0|0.3570571575270803|0.7143260560446132|2.792364372300968|-0.2813767590411428|1|0|False|1|1
75505|4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]aniline|Nc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1|19|252.27700000000004|2.5680000000000005|90.96|5|2|0.0|2|3|3|19|0|0.6838015432008447|0.688203609513366|1.941103488979064|-0.6119025457174105|1|0|False|1|1
75506|3-methoxy-4-phenylmethoxybenzaldehyde|COc1cc(C=O)ccc1OCc1ccccc1|18|242.274|3.0867000000000013|35.53|3|0|0.1333333333333333|5|2|2|18|0|0.7556968696281613|0.4337739529782767|1.5713219348676546|-0.213212348502861|1|0|False|1|1
75511|1-(4-methylphenyl)-2-phenylethane-1,2-dione|Cc1ccc(C(=O)C(=O)c2ccccc2)cc1|17|224.25900000000004|3.060620000000001|34.14|2|0|0.0666666666666666|3|2|2|17|0|0.592786956710843|0.3181710197640185|1.520374274148249|-0.4877405496846351|1|0|True|1|1
75512|2,6-diphenylphenol|Oc1c(-c2ccccc2)cccc1-c1ccccc1|19|246.309|4.726200000000003|20.23|1|1|0.0|2|3|3|19|0|0.6929073715501572|0.2940275550381259|1.4346460313053502|0.1452965226300474|1|0|False|1|1
75522|4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide|CN(C)c1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)cc1|21|304.375|2.8154000000000003|88.12|5|1|0.1428571428571428|4|2|2|21|0|0.8808144632461979|0.7488811612842664|2.235307811413602|-1.343263734289729|1|0|True|1|1
75523|2-(2H-acenaphthylen-1-ylidene)-1H-acenaphthylene|c1cc2c3c(cccc3c1)C(=C1Cc3cccc4cccc1c34)C2|24|304.39200000000005|6.0160000000000045|0.0|0|0|0.0833333333333333|0|6|4|24|0|0.3726708830900844|0.2471999830907531|2.4166264552499648|0.0905154996086833|0|0|False|1|1
75525|3-(1,3-dioxoisoindol-2-yl)propanal|O=CCCN1C(=O)c2ccccc2C1=O|15|203.197|0.8716000000000002|54.45|3|0|0.1818181818181818|3|2|1|15|0|0.5407246867463728|0.2939062016583102|2.0203232286940267|-0.1375232002819999|1|0|False|1|1
75529|1-nitro-2-(2-nitrophenyl)benzene|O=[N+]([O-])c1ccccc1-c1ccccc1[N+](=O)[O-]|18|244.206|3.1700000000000017|86.28|4|0|0.0|3|2|2|18|0|0.6124206955055239|0.5411851291353947|1.8798129644534551|-0.6692321742566666|1|0|False|1|1
75533|4-[(3-aminophenyl)diazenyl]benzene-1,3-diamine|Nc1cccc(N=Nc2ccc(N)cc2N)c1|17|227.271|2.8486|102.78|5|3|0.0|2|2|2|17|0|0.5424348536936479|0.5421594796861279|2.561706004917479|-0.8059969276716941|0|0|True|1|1
75535|1,3,5-triethoxybenzene|CCOc1cc(OCC)cc(OCC)c1|15|210.273|2.8827000000000016|27.69|3|0|0.5|6|1|1|15|0|0.7222008638727067|0.2816015377352053|1.6725622297525096|-0.4262733824003934|1|0|False|1|1
75542|2-bromoisoindole-1,3-dione|O=C1c2ccccc2C(=O)N1Br|12|226.029|1.5925|37.38|2|0|0.0|0|2|1|12|0|0.4971871695012095|0.1871462335885551|2.239517785184061|-0.2799497162644999|1|0|False|1|1
75550|2,6-ditert-butylbenzene-1,4-diol|CC(C)(C)c1cc(O)cc(C(C)(C)C)c1O|16|222.32799999999995|3.692800000000003|40.46|2|2|0.5714285714285714|0|1|1|16|0|0.6571154806975309|0.235267519823107|2.286894629194487|0.426095369544775|1|0|False|1|1
75565|1,3-bis(3-phenoxyphenoxy)benzene|c1ccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5ccccc5)c4)c3)c2)cc1|34|446.50200000000007|8.8558|36.92|4|0|0.0|8|5|5|34|0|0.2384817623795569|0.4515325971474656|1.447743147791405|-0.1995637577701499|0|1|False|1|1
75571|2-hydroxy-3,5-dinitrobenzaldehyde|O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O|15|212.117|1.0210999999999997|123.58|6|1|0.0|3|1|1|15|0|0.4526748952209066|0.3853052496702753|2.419070396910426|-0.7556985193212|1|0|False|1|1
75575|2-[(2-hydroxyphenyl)methyl]phenol|Oc1ccccc1Cc1ccccc1O|15|200.237|2.688600000000001|40.46|2|2|0.0769230769230769|2|2|2|15|0|0.7820224254390317|0.3615799827651679|1.737076231505167|0.3908188314646332|1|0|False|1|1
75576|2-[(4-hydroxyphenyl)methyl]phenol|Oc1ccc(Cc2ccccc2O)cc1|15|200.237|2.688600000000001|40.46|2|2|0.0769230769230769|2|2|2|15|0|0.7820224254390317|0.3615799827651679|1.6393835660311105|0.5446282342993|1|0|False|1|1
75577|amino-[[2,4-dimethyl-5-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]phenyl]methyl]-dimethylazanium;chloride|CNc1ccc(Nc2cc(C[N+](C)(C)N)c(C)cc2C)c2c1C(=O)c1ccccc1C2=O|32|429.5440000000002|4.314240000000003|84.22|5|3|0.2307692307692307|5|4|3|32|0|0.2500496966999827|0.8682477316708725|2.898057022116218|-0.134503879087078|1|1|True|1|1
75578|amino-[[2,4-dimethyl-5-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]phenyl]methyl]-dimethylazanium|CNc1ccc(Nc2cc(C[N+](C)(C)N)c(C)cc2C)c2c1C(=O)c1ccccc1C2=O|32|429.5440000000002|4.314240000000003|84.22|5|3|0.2307692307692307|5|4|3|32|0|0.2500496966999827|0.8682477316708725|2.898057022116218|-0.134503879087078|1|1|True|1|1
75585|4-methyl-2-[[3-methyl-4-[(3-methylphenyl)diazenyl]phenyl]diazenyl]phenol|Cc1cccc(N=Nc2ccc(N=Nc3cc(C)ccc3O)cc2C)c1|26|344.4180000000001|7.148260000000007|69.67|5|1|0.1428571428571428|4|3|3|26|0|0.5015402947461619|0.8542530294025036|2.684923876158047|-0.8679123841122655|0|0|True|1|1
75586|2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]aniline|COc1cc(N=Nc2ccc([N+](=O)[O-])cc2)c(C)cc1N|21|286.29100000000005|3.909420000000003|103.11|6|1|0.1428571428571428|4|2|2|21|0|0.3979501587981542|0.6738770537942036|2.4245608618114805|-1.0509711859374384|1|0|True|1|1
75589|6-amino-2-(2,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione|Cc1ccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c(C)c1|24|316.3600000000001|3.8394400000000015|63.4|3|1|0.1|1|4|3|24|0|0.5478305292152482|0.5655370446806388|2.1179308522104527|-0.902982519915096|1|0|False|1|1
75590|1-amino-2-chloro-4-hydroxyanthracene-9,10-dione|Nc1c(Cl)cc(O)c2c1C(=O)c1ccccc1C2=O|19|273.675|2.4032|80.39|4|2|0.0|0|3|2|19|0|0.4867673360229341|0.5563083762370563|2.199334742341085|0.2925306487479105|1|0|True|1|1
75591|4-[2-(4-aminophenyl)propan-2-yl]aniline|CC(C)(c1ccc(N)cc1)c1ccc(N)cc1|17|226.323|3.1769000000000007|52.04|2|2|0.2|2|2|2|17|0|0.7726435040668614|0.3973231313355832|1.896621058062566|-0.2475126234961529|1|0|True|1|1
75592|4-(3,4-dicarboxybenzoyl)phthalic acid|O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1|26|358.2580000000001|1.7104|166.26999999999998|5|4|0.0|6|2|2|26|0|0.5619222352703512|0.4719971435206782|1.9289062829027976|-0.0687818153356576|1|0|False|1|1
75593|5-(4-benzoyl-2,3-dihydroxyphenoxy)sulfonyl-2-diazonionaphthalen-1-olate|N#[N+]c1ccc2c(S(=O)(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c3O)cccc2c1[O-]|33|462.43900000000014|3.8078800000000026|152.11|8|2|0.0|5|4|4|33|0|0.1965254949869738|0.5355062551607034|3.031233854762668|-0.3534584371453213|1|0|True|1|1
75594|5-(4-benzoyl-2,3-dihydroxyphenoxy)sulfonyl-1-hydroxynaphthalene-2-diazonium|N#[N+]c1ccc2c(S(=O)(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c3O)cccc2c1O|33|463.4470000000001|4.439880000000004|149.28|8|3|0.0|5|4|4|33|0|0.1701509419750685|0.4897374255242187|2.758845393224208|-0.2959817558129576|1|1|True|1|1
75595|2-(9H-fluoren-2-ylcarbamoyl)benzoic acid|O=C(O)c1ccccc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2|25|329.355|4.208300000000002|66.39999999999999|2|2|0.0476190476190476|3|4|3|25|0|0.5915767897269681|0.553221103800338|1.87799354386895|-0.7933020769622681|1|0|False|1|1
75597|2,4-dinitro-1-phenoxybenzene|O=[N+]([O-])c1ccc(Oc2ccccc2)c([N+](=O)[O-])c1|19|260.205|3.295300000000002|95.51|5|0|0.0|4|2|2|19|0|0.6202843417024221|0.5943810125099952|1.7872869696493368|-1.1972187362074052|1|0|False|1|1
75604|2,9-dichloro-5,12-dihydroquinolino[2,3-b]acridine-6,7,13,14-tetrone|O=C1c2[nH]c3ccc(Cl)cc3c(=O)c2C(=O)c2[nH]c3ccc(Cl)cc3c(=O)c21|28|411.2000000000001|3.4518000000000004|99.86|4|2|0.0|0|5|4|28|0|0.4077766228736419|0.6050758770000009|2.793432396733669|-0.0252760952755999|1|0|True|1|1
75607|1-(4-hydroxyphenyl)-2-phenylethanone|O=C(Cc1ccccc1)c1ccc(O)cc1|16|212.248|2.817600000000001|37.3|2|1|0.0714285714285714|3|2|2|16|0|0.7941733402170982|0.3825076318132907|1.4577478064520122|-0.0140732685913124|1|0|False|1|1
75608|2,5-bis(4-chlorophenyl)-1,3,4-oxadiazole|Clc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1|19|291.13700000000006|4.710400000000002|38.92|3|0|0.0|2|3|3|19|0|0.6859605422318333|0.4427878383380214|1.7051197127552875|-0.9542100539851104|1|0|False|1|1
75610|N,N-dimethyl-2,4,6-trinitroaniline|CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|18|256.174|1.4771999999999996|132.66|7|0|0.25|4|1|1|18|0|0.5877277784381961|0.3126334371836803|2.438505392547098|-0.936419941750822|1|0|True|1|1
75613|4-chloro-3-chlorosulfonylbenzoic acid|O=C(O)c1ccc(Cl)c(S(=O)(=O)Cl)c1|14|255.078|1.9657|71.44|3|1|0.0|2|1|1|14|0|0.8197282457961638|0.3645128539583984|1.920203662615215|-1.067478986041564|1|0|False|1|1
75616|7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3-disulfonic acid|Cc1cc(N)ccc1N=Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1|28|421.4560000000002|3.639220000000001|159.48|7|3|0.0588235294117647|4|3|3|28|0|0.3291596505374507|0.586003337648089|2.7553415527598286|-0.8215632670304931|1|0|True|1|1
75618|4-[(4-ethoxyphenyl)diazenyl]phenol|CCOc1ccc(N=Nc2ccc(O)cc2)cc1|18|242.278|4.206300000000002|54.18000000000001|4|1|0.1428571428571428|4|2|2|18|0|0.8164081753083775|0.6551191482896735|2.027163946701973|-0.4788662645114388|1|0|True|1|1
75620|4-[(4-hydroxyphenyl)diazenyl]benzoic acid|O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1|18|242.23400000000004|3.5058000000000016|82.25|4|2|0.0|3|2|2|18|0|0.8077164695773625|0.6559271131373976|2.053857054951191|-0.1253430102178333|1|0|True|1|1
75621|2,10-dimethylphenanthrene|Cc1ccc2c(c1)c(C)cc1ccccc12|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666234|0.2519931642621811|1.6534692111342846|-0.2330208077368875|1|0|False|1|1
75622|2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol|CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1|36|514.7000000000005|3.871100000000003|84.84000000000002|8|1|0.7857142857142857|23|1|1|36|0|0.2204256030296912|0.3346101581456142|2.656416817809788|-0.4545978432079692|0|0|False|1|1
75623|2-[2-(N-ethyl-3-methylanilino)ethyl]isoindole-1,3-dione|CCN(CCN1C(=O)c2ccccc2C1=O)c1cccc(C)c1|23|308.3810000000001|3.1175200000000016|40.620000000000005|3|0|0.2631578947368421|5|3|2|23|0|0.7969157297223732|0.4821521967637002|2.007638944571468|-1.3640291283693826|1|0|False|1|1
75624|1-[2-(N-ethyl-3-methylanilino)ethyl]pyrrolidine-2,5-dione|CCN(CCN1C(=O)CCC1=O)c1cccc(C)c1|19|260.337|1.97032|40.620000000000005|3|0|0.4666666666666667|5|2|1|19|0|0.7599758987095514|0.3200641057678356|2.190570569068784|-1.5229380554937793|1|0|False|1|1
75625|1-[2-(3-methylanilino)ethyl]pyrrolidine-2,5-dione|Cc1cccc(NCCN2C(=O)CCC2=O)c1|17|232.283|1.55592|49.41|3|1|0.3846153846153846|4|2|1|17|0|0.8013162983790832|0.3773133421365495|1.986207927994404|-1.6282840213845178|1|0|False|1|1
75635|1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene|COCc1ccc(Oc2ccc(COC)cc2)cc1|19|258.31699999999995|3.7717000000000014|27.69|3|0|0.25|6|2|2|19|0|0.7889871061351255|0.4204393454887895|1.617020412055986|-0.2998902887203631|1|0|False|1|1
75648|N-(3-chloro-4-methylphenyl)-N',N'-diethylethane-1,2-diamine|CCN(CC)CCNc1ccc(C)c(Cl)c1|16|240.778|3.402120000000002|15.27|2|1|0.5384615384615384|6|1|1|16|0|0.8200712500368941|0.2492123691157202|1.9034505732504297|-2.037421663776869|1|0|False|1|1
75654|[chloro(phenoxy)phosphoryl]oxybenzene|O=P(Cl)(Oc1ccccc1)Oc1ccccc1|17|268.636|4.4913000000000025|35.53|3|0|0.0|4|2|2|17|0|0.7664478920319616|0.4374449087780579|2.081619172107432|-0.1718379329558235|1|0|False|1|1
75662|N-methyl-2-[[2-(methylcarbamoyl)phenyl]disulfanyl]benzamide|CNC(=O)c1ccccc1SSc1ccccc1C(=O)NC|22|332.45000000000005|3.2052000000000014|58.2|4|2|0.125|5|2|2|22|0|0.8256710573269946|0.7570869841868425|2.2330990395688914|-0.6907906064316363|1|0|False|1|1
75663|N-ethyl-2-[[2-(propanoylamino)phenyl]disulfanyl]benzamide|CCNC(=O)c1ccccc1SSc1ccccc1NC(=O)CC|24|360.5040000000001|4.584200000000004|58.2|4|2|0.2222222222222222|7|2|2|24|0|0.7094807214885289|0.7856313556618852|2.255491175030741|-1.4147566970533252|1|0|False|1|1
75669|3,7-dimethyl-1-prop-1-enylpurine-2,6-dione|CC=Cn1c(=O)c2c(ncn2C)n(C)c1=O|16|220.232|-0.0757000000000001|61.82|6|0|0.3|1|2|2|16|0|0.6751912433267359|0.411184089380759|3.1566794234699778|-0.477471656181675|1|0|False|1|1
75671|N-(benzenesulfonyl)benzenesulfonamide|O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1|19|297.357|1.3537999999999997|80.31|4|1|0.0|4|2|2|19|0|0.923537588044667|0.7063994516677273|1.6923368565178745|-0.6079534688134209|1|0|False|1|1
75673|6-undecyl-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCc1nc(N)nc(N)n1|19|265.405|3.1093|90.71|5|2|0.7857142857142857|10|1|1|19|0|0.6342095399371117|0.4072937134658988|2.1631899691655434|-0.4603364999063895|1|0|False|1|1
75677|N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide|CCN(CC)c1ccc(N=Nc2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1|29|459.3040000000002|5.448980000000004|123.98999999999998|7|1|0.2631578947368421|7|2|2|29|0|0.3350278233560662|0.6734908009367914|2.929175340216455|-1.6183466981488417|0|0|True|1|1
75681|3,3-bis(4-chlorophenyl)propanoic acid|O=C(O)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1|19|295.165|4.600000000000002|37.3|1|1|0.1333333333333333|4|2|2|19|0|0.8946346997286145|0.3698186081553869|1.737062005933808|-0.2065199189247369|1|0|False|1|1
75682|5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione|O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21|25|358.28300000000013|1.1406|120.88000000000002|8|0|0.0|2|4|2|25|0|0.5786719386357074|0.3863052302919577|2.5685261758074667|-0.19022584170392|1|0|False|1|1
75685|1,3,5-tribenzyl-1,3,5-triazinane|c1ccc(CN2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)cc1|27|357.5010000000001|4.379100000000004|9.72|3|0|0.25|6|4|3|27|0|0.6481691869223773|0.4044927165995611|1.7149116562246751|-0.3647333668567814|1|0|False|1|1
75689|(2-hydroxy-4-prop-2-enoxyphenyl)-phenylmethanone|C=CCOc1ccc(C(=O)c2ccccc2)c(O)c1|19|254.285|3.188000000000001|46.53|3|1|0.0625|5|2|2|19|0|0.6580798750621103|0.5620644920531843|1.867623302498874|-0.1512494429428946|1|0|False|1|1
75696|pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone|O=c1[nH]c(=O)c2cc3c(=O)[nH]c(=O)c3cc12|16|216.152|-1.0344000000000002|99.86|4|2|0.0|0|3|3|16|0|0.5011674495997278|0.523597121160777|2.420665278753603|-0.0247765618736749|1|0|False|1|1
75700|2-(1-methylimidazol-4-yl)quinoline|Cn1cnc(-c2ccc3ccccc3n2)c1|16|209.252|2.635300000000001|30.71|3|0|0.0769230769230769|1|3|3|16|0|0.616477229046969|0.3534153280513512|2.136285300225582|-0.9864206196279124|1|0|False|1|1
75701|2-(3-methylimidazol-4-yl)quinoline|Cn1cncc1-c1ccc2ccccc2n1|16|209.252|2.635300000000001|30.71|3|0|0.0769230769230769|1|3|3|16|0|0.616477229046969|0.3534153280513512|2.106957967983357|-0.9055584986547748|1|0|False|1|1
75702|(2-methoxyphenyl)-phenylmethanone|COc1ccccc1C(=O)c1ccccc1|16|212.248|2.926200000000001|26.3|2|0|0.0714285714285714|3|2|2|16|0|0.7310575887489559|0.2950130578214288|1.333466535549002|-0.5353759220396562|1|0|False|1|1
75709|N,N'-diphenylbenzenecarboximidamide|c1ccc(N=C(Nc2ccccc2)c2ccccc2)cc1|21|272.35100000000006|4.877000000000003|24.39|1|1|0.0|3|3|3|21|0|0.5332138362161675|0.3402576841157206|1.7649403237288723|-0.9788622674791474|1|0|False|1|1
75711|5-(3-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2cccc(F)c2)c2cc([N+](=O)[O-])ccc2N1|22|299.261|2.5234000000000005|84.6|4|1|0.0666666666666666|2|3|2|22|0|0.6827204516955481|0.6316396396100753|2.4234099576830364|-1.1483890273069637|1|0|False|1|1
75716|3-methyl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol|Cc1cc(C(C)(C)CC(C)(C)C)cc(O)c1O|17|236.355|4.120020000000006|40.46|2|2|0.6|2|1|1|17|0|0.7582281696088184|0.2677230019954512|2.488862288459518|0.083884457011947|1|0|True|1|1
75726|2-[[1-(2-octadecylsulfanylphenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]benzenesulfonic acid|CCCCCCCCCCCCCCCCCCSc1ccccc1N1N=C(NC(=O)c2ccccc2S(=O)(=O)O)CC1=O|44|643.916|8.767100000000006|116.14|6|2|0.5588235294117647|21|3|2|44|0|0.0798086503263206|0.5039748690118105|2.9301198640456736|-0.7569610890042913|0|0|True|1|1
75730|(3,4-dimethylphenyl)-phenylmethanone|Cc1ccc(C(=O)c2ccccc2)cc1C|16|210.276|3.534440000000002|17.07|1|0|0.1333333333333333|2|2|2|16|0|0.6928341090210298|0.2078241991286608|1.384911552271408|-0.7825708312971935|1|0|False|1|1
75738|2-chloro-3,5-dinitropyridine|O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1|13|203.541|1.5514|99.17|5|0|0.0|2|1|1|13|0|0.412424464087609|0.3386661558813203|2.4572302477463825|-1.5196564482613697|1|0|False|1|1
75739|(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid|NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O|34|459.54600000000016|2.095999999999999|121.52|4|4|0.2222222222222222|11|3|3|34|6|0.3498852326861336|0.4520969093034126|2.817145362731204|0.1131992236163999|1|0|False|1|1
75745|N-(5-amino-2,4-dimethylphenyl)benzamide|Cc1cc(C)c(NC(=O)c2ccccc2)cc1N|18|240.306|3.1379400000000004|55.120000000000005|2|2|0.1333333333333333|2|2|2|18|0|0.7922100087881018|0.4084754159406905|1.626763425991914|-1.3845711912467502|1|0|False|1|1
75746|4-(3,5-dibromo-4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one|O=C1C=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C1|17|357.001|3.684800000000001|49.66|3|1|0.0|1|2|1|17|0|0.7799930991387528|0.3593974783434478|2.988460362527954|0.1072768919854705|1|0|True|1|1
75747|2-chloro-4-(3,5-dichloro-4-hydroxyphenyl)iminocyclohexa-2,5-dien-1-one|O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1Cl|18|302.544|4.033100000000001|49.66|3|1|0.0|1|2|1|18|0|0.7961348726478634|0.3408957020319159|2.9348666033859487|-0.032403421783061|1|0|True|1|1
75749|disodium;2-[2-(2-phenylethenyl)-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate|O=S(=O)([O-])c1ccc(C=Cc2ccccc2)c(-n2nc3ccc4cc(S(=O)(=O)[O-])ccc4c3n2)c1|35|505.5330000000002|3.5523000000000025|145.11|9|0|0.0|5|5|5|35|0|0.2603512888485126|0.3284094230493747|3.2217644124396774|-0.5699189943282826|0|0|False|1|1
75750|2-[2-(2-phenylethenyl)-5-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid|O=S(=O)(O)c1ccc(C=Cc2ccccc2)c(-n2nc3ccc4cc(S(=O)(=O)O)ccc4c3n2)c1|35|507.5490000000002|4.237500000000003|139.45|7|2|0.0|5|5|5|35|0|0.2659870194455057|0.523647081762|2.7564441327193983|-0.5234334297847685|0|1|False|1|1
75754|1-bromo-2-methylnaphthalene|Cc1ccc2ccccc2c1Br|12|221.097|3.910720000000001|0.0|0|0|0.0909090909090909|0|2|2|12|0|0.6321387265262677|0.2322067379136342|1.672718936973448|-0.5861220302061833|1|0|False|1|1
75756|(4-hexoxyphenyl)-(4-hexoxyphenyl)imino-oxidoazanium|CCCCCCOc1ccc(N=[N+]([O-])c2ccc(OCCCCCC)cc2)cc1|29|398.54700000000025|7.530500000000007|56.89|4|0|0.5|14|2|2|29|0|0.1429439872215653|0.4834987308996056|2.3321934929497967|-0.4161004879937447|0|0|True|1|1
75764|4-[(1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[methyl(octadecyl)amino]benzenesulfonic acid|CCCCCCCCCCCCCCCCCCN(C)c1cc(S(=O)(=O)O)ccc1NC(=O)c1ccc2c(c1O)CCCC2|44|628.9199999999998|9.4677|106.94|5|3|0.6388888888888888|21|3|2|44|0|0.0938935692545561|0.4976042677076147|2.8786510025072136|-0.5320901525705432|0|0|False|1|1
75767|1-(4-hydroxyphenyl)octan-1-one|CCCCCCCC(=O)c1ccc(O)cc1|16|220.312|3.935400000000003|37.3|2|1|0.5|7|1|1|16|0|0.5579923503463742|0.2987140262092086|1.6345669368867934|0.3313549977161374|1|0|False|1|1
75768|4-hexadecylphenol|CCCCCCCCCCCCCCCCc1ccc(O)cc1|23|318.545|7.416000000000008|20.23|1|1|0.7272727272727273|15|1|1|23|0|0.3335670358021222|0.1745046783210156|1.7574591612284678|0.3484639440363782|0|0|False|1|1
75769|1-[amino(methoxy)phosphinothioyl]oxy-2,4,5-trichlorobenzene|COP(N)(=S)Oc1cc(Cl)c(Cl)cc1Cl|15|306.538|3.855200000000001|44.48|3|1|0.1428571428571428|3|1|1|15|2|0.6802027993749393|0.3858601202407972|3.458801870196649|-0.5902441796568733|1|0|False|1|1
75772|2-methyl-4-nitroisoindole-1,3-dione|CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O|15|206.15699999999995|0.8206|80.52000000000001|4|0|0.1111111111111111|1|2|1|15|0|0.3867072922176287|0.3078332445300311|2.106674272650072|-1.2467336822747868|1|0|False|1|1
75775|3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid|COc1cc(C=CC(=O)O)ccc1OC(C)=O|17|236.223|1.7183|72.83000000000001|4|1|0.1666666666666666|4|1|1|17|0|0.4892060873377203|0.471385130506404|1.89813748485059|0.6577785407222823|1|0|False|1|1
75792|2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione|O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1|19|258.23299999999995|0.0877999999999999|83.55000000000001|4|1|0.2307692307692307|1|3|1|19|2|0.7233587999857974|0.3804293770077394|2.597498313427911|-0.237288622234179|1|0|False|1|1
75793|2-methoxy-4-[(2-methoxyphenyl)diazenyl]aniline|COc1cc(N=Nc2ccccc2OC)ccc1N|19|257.293|3.701400000000002|69.2|5|1|0.1428571428571428|4|2|2|19|0|0.6702385183551471|0.7177352098097459|2.243920738396312|-0.747399708913858|1|0|True|1|1
75803|N-(4-sulfamoylphenyl)prop-2-enamide|C=CC(=O)Nc1ccc(S(N)(=O)=O)cc1|15|226.257|0.4584999999999998|89.25999999999999|3|2|0.0|3|1|1|15|0|0.7334994146985636|0.3728615528538515|1.889106195726992|-1.4237985915180331|1|0|False|1|1
75807|1-methyl-2-phenylbenzimidazole|Cn1c(-c2ccccc2)nc2ccccc21|16|208.26399999999995|3.2403000000000013|17.82|2|0|0.0714285714285714|1|3|3|16|0|0.599952603505936|0.2564564333375499|1.5620676242845022|-1.1922742521864311|1|0|False|1|1
75817|N-(4-bromophenyl)-2-hydroxybenzamide|O=C(Nc1ccc(Br)cc1)c1ccccc1O|17|292.132|3.4070000000000014|49.33|2|2|0.0|2|2|2|17|0|0.890819201737443|0.421094861388479|1.4876425433790177|-1.1762028339475294|1|0|False|1|1
75828|2-bromo-1-(2,4-dichlorophenyl)ethanone|O=C(CBr)c1ccc(Cl)cc1Cl|12|267.937|3.571000000000001|17.07|1|0|0.125|2|1|1|12|0|0.5914907983202732|0.1561247350662412|1.9851752152539923|-1.431986990052083|1|0|False|1|1
75829|2-hydroxy-3,5-diiodobenzaldehyde|O=Cc1cc(I)cc(I)c1O|11|373.915|2.4139000000000004|37.3|2|1|0.0|1|1|1|11|0|0.6060275593078895|0.2743497929360941|2.871346224891393|-0.2142040688997273|1|0|False|1|1
75831|5-bromo-1,3-benzodioxole|Brc1ccc2c(c1)OCO2|10|201.01899999999995|2.1777999999999995|18.46|2|0|0.1428571428571428|0|2|1|10|0|0.6398480665567554|0.156620188821821|1.82914522874448|-0.1141581543438499|1|0|False|1|1
75832|(4-heptoxyphenyl)-(4-heptoxyphenyl)imino-oxidoazanium|CCCCCCCOc1ccc(N=[N+]([O-])c2ccc(OCCCCCCC)cc2)cc1|31|426.60100000000034|8.310700000000006|56.89|4|0|0.5384615384615384|16|2|2|31|0|0.1173018295092472|0.4829127794045261|2.372737549756245|-0.3892552952199548|0|0|True|1|1
75837|2-diazonio-5-(3,5-dihydroxyphenoxy)sulfonylnaphthalen-1-olate|N#[N+]c1ccc2c(S(=O)(=O)Oc3cc(O)cc(O)c3)cccc2c1[O-]|25|358.3310000000001|2.576880000000001|135.04|7|2|0.0|3|3|3|25|0|0.5423322539456171|0.6244979335400537|3.166059262932495|-0.165166699895556|1|0|False|1|1
75838|5-(3,5-dihydroxyphenoxy)sulfonyl-1-hydroxynaphthalene-2-diazonium|N#[N+]c1ccc2c(S(=O)(=O)Oc3cc(O)cc(O)c3)cccc2c1O|25|359.33900000000006|3.208880000000001|132.21|7|3|0.0|3|3|3|25|0|0.4829313611246946|0.5733750286257581|2.802874647547881|-0.033028201721236|1|0|False|1|1
75839|2-[[4-(dipropylamino)phenyl]diazenyl]benzoic acid|CCCN(CCC)c1ccc(N=Nc2ccccc2C(=O)O)cc1|24|325.41200000000003|5.426600000000005|65.26|4|1|0.3157894736842105|8|2|2|24|0|0.6583539576950346|0.7386207520717614|2.3481748854379827|-1.032612470023275|0|0|True|1|1
75840|2,3,5,6-tetrabromobenzene-1,4-diol|Oc1c(Br)c(Br)c(O)c(Br)c1Br|12|425.696|4.147800000000001|40.46|2|2|0.0|0|1|1|12|0|0.4842345353304155|0.2842907349973386|2.704321665095065|0.4889099633095917|1|0|False|1|1
75842|4-[2-chloroethyl(ethyl)amino]benzaldehyde|CCN(CCCl)c1ccc(C=O)cc1|14|211.69200000000004|2.5642000000000005|20.31|2|0|0.3636363636363636|5|1|1|14|0|0.5512991149355565|0.2122307240559418|2.1864072129110728|-0.7891273775144783|1|0|False|1|1
75846|4-(pyridin-4-yldisulfanyl)pyridine|c1cc(SSc2ccncc2)ccn1|14|220.32200000000003|3.2760000000000016|25.78|4|0|0.0|3|2|2|14|0|0.7413472055277815|0.4224525039434412|2.5990520142635667|-0.4142744046615071|1|0|False|1|1
75847|1,4-bis(pentylamino)anthracene-9,10-dione|CCCCCNc1ccc(NCCCCC)c2c1C(=O)c1ccccc1C2=O|28|378.5160000000001|5.666200000000005|58.2|4|2|0.4166666666666667|10|3|2|28|0|0.4465589990411389|0.6115206071927124|2.217359083124201|-0.1378020525272785|0|0|True|1|1
75849|7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1|19|254.264|2.6152000000000006|41.46|2|1|0.0666666666666666|1|3|2|19|0|0.8346570098487239|0.3535675544568372|2.172085027440602|-0.6503547809727473|1|0|False|1|1
75855|(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid|NC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)O|20|280.28000000000003|0.6314999999999991|118.72|4|3|0.3076923076923077|7|1|1|20|2|0.6765350108730505|0.4277133404108021|2.1971665586184894|-0.18480004704881|1|0|False|1|1
75859|1-(naphthalen-1-yldiazenyl)naphthalen-2-ol|Oc1ccc2ccccc2c1N=Nc1cccc2ccccc12|23|298.345|6.114000000000003|44.95|3|1|0.0|2|4|4|23|0|0.4454343879307616|0.4883859985141237|2.174389772973834|-0.3265265465800956|0|0|True|1|1
75860|4-(naphthalen-1-yldiazenyl)naphthalen-1-ol|Oc1ccc(N=Nc2cccc3ccccc23)c2ccccc12|23|298.3450000000001|6.114000000000004|44.95|3|1|0.0|2|4|4|23|0|0.4454343879307615|0.4883859985141237|2.148200180213653|-0.2946675910710609|0|0|True|1|1
75867|1-bromo-3-ethoxybenzene|CCOc1cccc(Br)c1|10|201.063|2.847800000000001|9.23|1|0|0.25|2|1|1|10|0|0.7142437282931873|0.1252532894094704|1.4559374985436475|-1.5568747652551895|1|0|False|1|1
75868|sodium;6-diazonio-5-oxidonaphthalene-1-sulfonate|N#[N+]c1ccc2c(S(=O)(=O)[O-])cccc2c1[O-]|17|249.227|1.30208|108.41|5|0|0.0|1|2|2|17|0|0.5585883955391459|0.4562399485194477|3.5747261136131314|-0.5980794524116941|1|0|False|1|1
75869|1-hydroxy-5-sulfonaphthalene-2-diazonium|N#[N+]c1ccc2c(S(=O)(=O)O)cccc2c1O|17|251.243|2.2766800000000003|102.75|4|2|0.0|1|2|2|17|0|0.5974080256205223|0.5483756406031005|2.5481511972251703|-0.2505090561399882|1|0|False|1|1
75870|4-amino-N-(3-aminophenyl)benzamide|Nc1ccc(C(=O)Nc2cccc(N)c2)cc1|17|227.267|2.1033|81.14|3|3|0.0|2|2|2|17|0|0.6870613992773629|0.4603809555796573|1.5983281203020958|-1.2200278435353356|1|0|False|1|1
75871|3-(4-aminophenoxy)aniline|Nc1ccc(Oc2cccc(N)c2)cc1|15|200.241|2.643300000000001|61.27|3|2|0.0|2|2|2|15|0|0.7323874464203445|0.4885611817064297|1.6918894694300342|-0.5495183582491201|1|0|True|1|1
75877|1,1-dichloro-N-(2,4-dichlorophenyl)methanimine|ClC(Cl)=Nc1ccc(Cl)cc1Cl|12|242.92|4.458500000000001|12.36|1|0|0.0|1|1|1|12|0|0.645308716690583|0.1322014374638775|2.654450696023222|-1.212482977265925|1|0|False|1|1
75879|1-[4-(2-oxoazepane-1-carbonyl)benzoyl]azepan-2-one|O=C1CCCCCN1C(=O)c1ccc(C(=O)N2CCCCCC2=O)cc1|26|356.4220000000002|2.7722000000000016|74.76|4|0|0.5|2|3|1|26|0|0.7638323035071963|0.3994328519231115|2.1939542295884014|-0.5636295977182347|1|0|False|1|1
75882|N-(2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|COc1ccc(NC(=O)c2cc3ccccc3cc2O)c(OC)c1|24|323.34800000000007|3.8149000000000015|67.79|4|2|0.1052631578947368|4|3|3|24|0|0.765834832702046|0.8262193468949246|1.7927649306868505|-0.8277903476568746|1|0|False|1|1
75883|3-hydroxy-N-(2-methoxydibenzofuran-3-yl)naphthalene-2-carboxamide|COc1cc2c(cc1NC(=O)c1cc3ccccc3cc1O)oc1ccccc12|29|383.4030000000001|5.705700000000004|71.7|4|2|0.0416666666666666|3|5|5|29|0|0.4188022781821737|0.6061293129789108|2.1122390973454017|-0.5237253641179241|0|0|False|1|1
75885|5-bromo-1,2,3-trimethoxybenzene|COc1cc(Br)cc(OC)c1OC|13|247.088|2.4749000000000008|27.69|3|0|0.3333333333333333|3|1|1|13|0|0.8206637640503737|0.2672481612443836|1.705157552206629|0.0914718491303384|1|0|False|1|1
75887|4-(3,4-diaminophenoxy)benzene-1,2-diamine|Nc1ccc(Oc2ccc(N)c(N)c2)cc1N|17|230.271|1.8077|113.31|5|4|0.0|2|2|2|17|0|0.5873824767122654|0.4076777507588593|2.224777220138428|-0.271200886518047|0|0|False|1|1
75889|[7-(dimethylamino)-4-nitrophenothiazin-3-ylidene]-dimethylazanium;chloride|CN(C)c1ccc2nc3ccc(=[N+](C)C)c([N+](=O)[O-])c-3sc2c1|23|329.40500000000003|2.4071000000000007|62.28|5|0|0.25|2|3|1|23|0|0.3134249987068284|0.3949789879771903|3.1012914213254827|-1.5599230595739912|1|0|False|1|1
75890|[7-(dimethylamino)-4-nitrophenothiazin-3-ylidene]-dimethylazanium|CN(C)c1ccc2nc3ccc(=[N+](C)C)c([N+](=O)[O-])c-3sc2c1|23|329.40500000000003|2.4071000000000007|62.28|5|0|0.25|2|3|1|23|0|0.3134249987068284|0.3949789879771903|3.1012914213254827|-1.5599230595739912|1|0|False|1|1
75893|2,4-dichloro-6-nitroaniline|Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]|12|207.016|2.4838000000000005|69.16|3|1|0.0|1|1|1|12|0|0.43642666972218|0.3243939197596101|2.175594166866896|-1.729612046069475|1|0|False|1|1
75900|1-chloro-2-phenoxybenzene|Clc1ccccc1Oc1ccccc1|14|204.656|4.1323000000000025|9.23|1|0|0.0|2|2|2|14|0|0.7148166793960394|0.1787204549983664|1.288408540663994|-0.9386349195362717|1|0|False|1|1
75913|1-(6-methoxynaphthalen-2-yl)propan-1-one|CCC(=O)c1ccc2cc(OC)ccc2c1|16|214.264|3.4411000000000014|26.3|2|0|0.2142857142857142|3|2|2|16|0|0.7314198232070969|0.2965988133727665|1.6617361676560236|-0.326764441311125|1|0|False|1|1
75918|disodium;2-amino-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate|Nc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)[O-]|23|355.3530000000001|1.4924000000000002|165.14|9|1|0.0|4|2|2|23|0|0.4923924662809179|0.4091769039599377|3.2748965967951733|-0.7667714985494218|1|0|True|1|1
75924|3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dimethylurea|CN(C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl|17|266.65|3.452300000000002|32.34|1|1|0.3|1|1|1|17|0|0.8295077444693237|0.1999313169278998|1.982595602819579|-2.3037974341337533|1|0|False|1|1
75930|4-[2-[4-[2-(4-aminophenyl)propan-2-yl]phenyl]propan-2-yl]aniline|CC(C)(c1ccc(N)cc1)c1ccc(C(C)(C)c2ccc(N)cc2)cc1|26|344.50200000000007|5.502800000000004|52.04|2|2|0.25|4|3|3|26|0|0.6137538669969327|0.565258115073809|1.8732856169994072|-0.1618351769013307|0|0|False|1|1
75931|4-[2-[4-[2-(4-amino-3,5-dimethylphenyl)propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylaniline|Cc1cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(N)c(C)c3)cc2)cc(C)c1N|30|400.6100000000001|6.736480000000007|52.04|2|2|0.3571428571428571|4|3|3|30|0|0.4766406542952454|0.5874467151187357|2.413930610011377|-0.1864552836742533|0|0|False|1|1
75932|N-methyl-4-[2-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-yl]aniline|CNc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(NC)cc3)cc2)cc1|28|372.556|6.4218000000000055|24.06|2|2|0.3076923076923077|6|3|3|28|0|0.5213913803337265|0.4932905220686353|1.96503694101386|-0.225273060373175|0|0|False|1|1
75934|disodium;5-azido-2-[2-(4-azido-2-sulfonatophenyl)ethenyl]benzenesulfonate|[N-]=[N+]=Nc1ccc(C=Cc2ccc(N=[N+]=[N-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1|28|420.38800000000015|3.5488000000000035|211.92|8|0|0.0|6|2|2|28|0|0.2236146592458549|0.3496797763324326|3.8668160466869534|-0.2431093003198929|0|0|True|1|1
75943|2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-6-octoxyphenol|CCCCCCCCOc1cccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c1O|38|509.6940000000003|8.551180000000004|68.13000000000001|5|1|0.3636363636363636|11|4|4|38|0|0.2051427137769832|0.607596197304476|2.5696641720150275|-0.3015055409321526|0|1|False|1|1
75951|6-ethylchrysene|CCc1cc2c3ccccc3ccc2c2ccccc12|20|256.348|5.708600000000004|0.0|0|0|0.1|1|4|4|20|0|0.382628675274595|0.2451436739309298|1.7484800717930025|-0.1229385165469799|0|0|False|1|1
75961|2-propanoylindene-1,3-dione|CCC(=O)C1C(=O)c2ccccc2C1=O|15|202.209|1.6609|51.21|3|0|0.25|2|2|1|15|0|0.6851187265994849|0.2723875995231952|2.310406664770145|0.2173351351821467|1|0|True|1|1
75967|1-(dichloromethyl)-2-(trichloromethyl)benzene|ClC(Cl)c1ccccc1C(Cl)(Cl)Cl|13|278.39300000000003|4.989500000000001|0.0|0|0|0.25|1|1|1|13|0|0.6348401566315814|0.18227360284034|2.81444879978258|-0.3707127906994231|1|0|False|1|1
75969|(2R,3R)-2,3-dibenzoyloxybutanedioic acid|O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1|26|358.3020000000001|1.6068|127.2|6|2|0.1111111111111111|7|2|2|26|4|0.7146807549695402|0.6994602247988477|2.6492755060707456|0.2215856382655961|1|0|False|1|1
75972|4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide|NS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1|22|335.816|2.601800000000001|75.76|4|1|0.1333333333333333|3|3|2|22|0|0.9362883111574688|0.7111732058316137|2.2118295606607017|-1.7734724882586137|1|0|False|1|1
75979|phenylmethoxymethoxymethylbenzene|c1ccc(COCOCc2ccccc2)cc1|17|228.29100000000005|3.377500000000002|18.46|2|0|0.2|6|2|2|17|0|0.5571439575769029|0.3033515412895315|1.575859342021552|-0.0859713230641235|1|0|False|1|1
75980|1,4-dichloro-5-nitronaphthalene|O=[N+]([O-])c1cccc2c(Cl)ccc(Cl)c12|15|242.061|4.054800000000001|43.14|2|0|0.0|1|2|2|15|0|0.5586210134936201|0.2978412372617796|2.0651811488226777|-1.300588386267054|1|0|False|1|1
75981|3-(2-chloro-8-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine|COc1ccc2c(c1)N(CCCN(C)C)c1cc(Cl)ccc1S2|23|348.899|4.903000000000004|15.71|4|0|0.3333333333333333|5|3|2|23|0|0.7626355785191323|0.47089328123995|2.239255275932413|-1.290154184009383|1|0|False|1|1
75995|1-isocyanato-4-[(4-isocyanatophenyl)methyl]-2-methylbenzene|Cc1cc(Cc2ccc(N=C=O)cc2)ccc1N=C=O|20|264.284|3.5204200000000023|58.86|4|0|0.125|4|2|2|20|0|0.6262431843699396|0.5712415543670001|2.750565997820587|-0.6298973775671899|1|0|False|1|1
75998|2-chloro-10-(3-chloropropyl)phenothiazine|ClCCCN1c2ccccc2Sc2ccc(Cl)cc21|19|310.2490000000001|5.571600000000003|3.24|2|0|0.2|3|3|2|19|0|0.6816409177735984|0.4113961548590156|2.192622649818224|-1.3783816377245792|0|0|False|1|1
76007|3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid|O=C(NC(CO)C(=O)O)OCc1ccccc1|17|239.227|0.3582999999999992|95.86|4|3|0.2727272727272727|5|1|1|17|2|0.6890010521645394|0.4242113768946837|2.0967860193720256|-0.0612899097792764|1|0|False|1|1
76010|2-(4-chlorophenoxy)aniline|Nc1ccccc1Oc1ccc(Cl)cc1|15|219.671|3.714500000000001|35.25|2|1|0.0|2|2|2|15|0|0.7818306682668323|0.3535014598801307|1.504074442596405|-0.8183027158913332|1|0|False|1|1
76011|7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione|Cn1c(=O)c2c(ncn2CCCCl)n(C)c1=O|17|256.693|0.0625999999999997|61.82|6|0|0.5|3|2|2|17|0|0.730045150904596|0.4969918097867938|2.4621394915395527|-1.4230136147414707|1|0|False|1|1
76012|1,1-dichloro-N-(4-chlorophenyl)methanimine|ClC(Cl)=Nc1ccc(Cl)cc1|11|208.475|3.805100000000001|12.36|1|0|0.0|1|1|1|11|0|0.6225423576187965|0.1274609692737741|2.418363413220307|-0.9302986844797364|1|0|False|1|1
76013|2,4-bis(2-phenylpropan-2-yl)phenol|CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1|25|330.47099999999995|6.044000000000007|20.23|1|1|0.25|4|3|3|25|0|0.6176911941036318|0.3650706658899714|2.131408598814005|-0.067313819521676|0|0|False|1|1
76014|2,6-ditert-butyl-4-(morpholin-4-ylmethyl)phenol|CC(C)(C)c1cc(CN2CCOCC2)cc(C(C)(C)C)c1O|22|305.462|3.819400000000004|32.7|3|1|0.6842105263157895|2|2|1|22|0|0.901372583958124|0.3303626929759481|2.241706668790407|-0.7051634300995272|1|0|False|1|1
76032|3-methyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole|CN1C(=C2Sc3ccccc3N2C)Sc2ccccc21|20|298.43600000000004|4.597200000000004|6.48|4|0|0.125|0|4|2|20|0|0.7008124842873091|0.2433487694091374|2.5176367502986|-0.8019037551046448|1|0|False|1|1
76033|4-[(5-chloro-2-methylphenyl)diazenyl]-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide|Cc1ccc(Cl)cc1N=Nc1c(O)c(C(=O)Nc2ccccc2C)cc2ccccc12|31|429.90700000000015|7.483340000000003|74.05|4|2|0.08|4|4|4|31|0|0.3296795180355094|0.7863319151157181|2.4140505567492507|-1.0982362234669|0|1|True|1|1
76035|cyclohexyl-(4-methylphenyl)methanone|Cc1ccc(C(=O)C2CCCCC2)cc1|15|202.297|3.758020000000003|17.07|1|0|0.5|2|2|1|15|0|0.667278098644856|0.1461212886294502|1.560795372828963|-0.6731521584416266|1|0|False|1|1
76036|2-amino-3,5-dichlorobenzoic acid|Nc1c(Cl)cc(Cl)cc1C(=O)O|12|206.028|2.2738|63.32000000000001|2|2|0.0|1|1|1|12|0|0.6923332593166821|0.2643757362247368|1.9805152586783088|-0.838544054985625|1|0|False|1|1
76042|2-(1,1,2,2-tetrafluoroethoxy)naphthalene|FC(F)C(F)(F)Oc1ccc2ccccc2c1|17|244.18700000000004|4.076500000000002|9.23|1|0|0.1666666666666666|3|2|2|17|0|0.739101722359389|0.2011766843498053|2.058770673493584|-0.7994988647978588|1|0|False|1|1
76044|(2R)-2-amino-3-tritylsulfanylpropanoic acid|NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O|26|363.4820000000001|4.123600000000002|63.32000000000001|3|2|0.1363636363636363|7|3|3|26|2|0.6198570343045388|0.7562781519390017|2.5722937911522497|0.0091833202866346|1|0|False|1|1
76051|2,3,4,5-tetrachloropyridine|Clc1cnc(Cl)c(Cl)c1Cl|10|216.882|3.6952|12.89|1|0|0.0|0|1|1|10|0|0.6032767448216636|0.1243172999090134|2.4499764672672306|-1.1789008436162898|1|0|False|1|1
76056|N,N-diethyl-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide|CCN(CC)C(=O)c1cnc2c(c1)ncn2CCc1ccccc1|24|322.412|3.156000000000001|51.02|4|0|0.3157894736842105|6|3|3|24|0|0.7003032947404761|0.6677917996238878|2.200122436097041|-1.627847203719717|1|0|False|1|1
76057|1-(2-phenylethyl)imidazo[4,5-c]pyridine|c1ccc(CCn2cnc3cnccc32)cc1|17|223.279|2.6740000000000004|30.71|3|0|0.1428571428571428|3|3|3|17|0|0.6831104323751874|0.4159308276922334|1.9651887537862576|-1.2951329829170295|1|0|False|1|1
76058|3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid|O=C(O)c1cnc2c(c1)ncn2CCc1ccccc1|20|267.28799999999995|2.3722000000000003|68.00999999999999|4|1|0.1333333333333333|4|3|3|20|0|0.7876156713808583|0.7605289033221665|2.053215264887457|-1.0916730615363197|1|0|False|1|1
76059|5-benzylsulfonyl-2-methoxyaniline|COc1ccc(S(=O)(=O)Cc2ccccc2)cc1N|19|277.345|2.2513|69.39|4|1|0.1428571428571428|4|2|2|19|0|0.870202350078783|0.6995408298413275|1.797501773713197|-1.1625541720835892|1|0|False|1|1
76061|4-morpholin-4-yl-2-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylbutanamide|NC(=O)C(CCN1CCOCC1)(CCN1CCOCC1)c1cccc2ccccc12|30|411.54600000000016|2.007500000000001|68.03|5|1|0.5416666666666666|8|4|2|30|0|0.7197606500933528|0.8134474319182278|2.6087292774934348|-0.6675358796792066|1|0|False|1|1
76069|2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine|C=CCN(CC=C)c1nc(N(CC=C)CC=C)nc(N(CC=C)CC=C)n1|27|366.51300000000015|3.4068000000000023|48.39000000000001|6|0|0.2857142857142857|15|1|1|27|0|0.4434760820447375|0.3173265493261056|3.221624754335481|-0.3772527924882556|1|0|False|1|1
76070|2-(2,4-dinitrophenoxy)ethanol|O=[N+]([O-])c1ccc(OCCO)c([N+](=O)[O-])c1|16|228.16|0.8740999999999997|115.74|6|1|0.25|5|1|1|16|0|0.5900145715957129|0.4300125134327295|2.025503394847437|-1.0365145423924813|1|0|False|1|1
76071|1,4-dichloro-5,8-dihydroxyanthracene-9,10-dione|O=C1c2c(O)ccc(O)c2C(=O)c2c(Cl)ccc(Cl)c21|20|309.104|3.18|74.6|4|2|0.0|0|3|2|20|0|0.6254658305152281|0.581994337462394|2.356059385135026|0.30210669220235|1|0|True|1|1
76075|4-(4-phenylphenyl)-1,3-thiazol-2-amine|Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1|18|252.342|4.059300000000001|38.91|3|1|0.0|2|3|3|18|0|0.7466443171071346|0.5063199683822286|1.6819768193155706|-1.1091815926454336|1|0|False|1|1
76078|4-(naphthalen-1-yldiazenyl)naphthalen-1-amine|Nc1ccc(N=Nc2cccc3ccccc23)c2ccccc12|23|297.36100000000005|5.990600000000003|50.74|3|1|0.0|2|4|4|23|0|0.3582909297355559|0.5033613680263841|2.178417374783788|-0.5316324722087871|0|0|True|1|1
76085|2-chloro-N-[4-chloro-2-(2-fluorobenzoyl)phenyl]acetamide|O=C(CCl)Nc1ccc(Cl)cc1C(=O)c1ccccc1F|21|326.154|3.887400000000001|46.17|2|1|0.0666666666666666|4|2|2|21|0|0.684372136903241|0.4832533858238571|1.905831418840657|-1.8076526473062864|1|0|False|1|1
76087|2,2-dichloro-N-[3-(trifluoromethyl)phenyl]acetamide|O=C(Nc1cccc(C(F)(F)F)c1)C(Cl)Cl|16|272.053|3.4476000000000004|29.1|1|1|0.2222222222222222|2|1|1|16|0|0.8206578941005341|0.2104165661788769|1.993313310513166|-1.5392108439949377|1|0|False|1|1
76095|azane;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline|O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1|31|439.2090000000002|2.8794000000000013|270.86999999999995|13|1|0.0|8|2|2|31|0|0.4576602059418499|0.4145770632108596|2.570677668493854|-0.5607782271301934|0|0|False|1|1
76098|4-(7H-purin-6-yl)morpholine|c1nc(N2CCOCC2)c2[nH]cnc2n1|15|205.22100000000003|0.1895|66.93|5|1|0.4444444444444444|1|3|2|15|0|0.7194331179429967|0.5254552330479351|2.464533118803917|-1.56557350802424|1|0|False|1|1
76099|N-(2-benzoyl-4-chlorophenyl)-2-bromo-N-methylacetamide|CN(C(=O)CBr)c1ccc(Cl)cc1C(=O)c1ccccc1|21|366.6420000000001|3.9287000000000014|37.38|2|0|0.125|4|2|2|21|0|0.6071868807429974|0.3985598685979994|2.127126379052859|-1.2459710415538|1|0|False|1|1
76103|1,3-dimethyl-8-propan-2-yl-7H-purine-2,6-dione|CC(C)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C|16|222.248|0.0836999999999998|72.68|5|1|0.5|1|2|2|16|0|0.742472115653653|0.5367907855709526|2.550169354469212|-0.9124773539743752|1|0|False|1|1
76104|1,3-dimethyl-8-propyl-7H-purine-2,6-dione|CCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C|16|222.248|-0.0872000000000001|72.68|5|1|0.5|2|2|2|16|0|0.771591712980572|0.5741244435870267|2.452889083577313|-1.1788147526798312|1|0|False|1|1
76105|2-piperidin-1-yl-1,3-benzothiazole|c1ccc2sc(N3CCCCC3)nc2c1|15|218.325|3.2866000000000017|16.130000000000003|3|0|0.4166666666666667|1|3|2|15|0|0.7298793682651068|0.282867337896368|1.7737854264962234|-2.391474015341147|1|0|False|1|1
76106|2-piperidin-1-yl-1,3-benzoxazole|c1ccc2oc(N3CCCCC3)nc2c1|15|202.257|2.818100000000001|29.270000000000003|3|0|0.4166666666666667|1|3|2|15|0|0.7116957018852119|0.3161752811879696|1.959957734188532|-1.3572404628112134|1|0|False|1|1
76110|N,N-diethyl-2-(7-nitrotriazolo[4,5-c]pyridin-1-yl)ethanamine|CCN(CC)CCn1nnc2cncc([N+](=O)[O-])c21|19|264.28900000000004|1.0762999999999998|89.98|7|0|0.5454545454545454|6|2|2|19|0|0.5724393774414227|0.5013752111309454|2.8020428477335155|-2.245221479085005|1|0|False|1|1
76114|4-bromo-1,2-dimethoxybenzene|COc1ccc(Br)cc1OC|11|217.062|2.4663000000000004|18.46|2|0|0.25|2|1|1|11|0|0.7569605044931582|0.1789096726294503|1.4033757209126136|-0.3039466019931454|1|0|False|1|1
76116|(3S,6S)-3,6-dibenzylpiperazine-2,5-dione|O=C1NC(Cc2ccccc2)C(=O)NC1Cc1ccccc1|22|294.354|1.4549999999999992|58.2|2|2|0.2222222222222222|4|3|2|22|4|0.8965887052252808|0.487816830857994|2.6101551906447504|0.4838657711209091|1|0|False|1|1
76117|N-[ethoxy-(2,4,5-trichlorophenoxy)phosphoryl]ethanamine|CCNP(=O)(OCC)Oc1cc(Cl)c(Cl)cc1Cl|18|332.55100000000004|4.779700000000003|47.56|3|1|0.4|6|1|1|18|2|0.6013850581925352|0.4398866771243115|3.1862983046035804|-0.5423401122702499|1|0|False|1|1
76123|8-[[4-(dimethylamino)phenyl]diazenyl]-N,N-diethyl-10-phenylphenazin-10-ium-2-amine;chloride|CCN(CC)c1ccc2nc3ccc(N=Nc4ccc(N(C)C)cc4)cc3[n+](-c3ccccc3)c2c1|36|475.6200000000002|6.992300000000007|47.970000000000006|5|0|0.2|7|5|5|36|0|0.1447329007909654|0.5440027965133398|2.9884911331319426|-0.8752119443161084|0|1|True|1|1
76124|8-[[4-(dimethylamino)phenyl]diazenyl]-N,N-diethyl-10-phenylphenazin-10-ium-2-amine|CCN(CC)c1ccc2nc3ccc(N=Nc4ccc(N(C)C)cc4)cc3[n+](-c3ccccc3)c2c1|36|475.6200000000002|6.992300000000007|47.970000000000006|5|0|0.2|7|5|5|36|0|0.1447329007909654|0.5440027965133398|2.9884911331319426|-0.8752119443161084|0|1|True|1|1
76131|1-methyltriphenylene|Cc1cccc2c3ccccc3c3ccccc3c12|19|242.321|5.454620000000003|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.5819987785581002|-0.0804517597339842|0|0|False|1|1
76132|2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-5-methylphenol|Cc1cc(O)c(C(C)(C)C)cc1Cc1cc(C(C)(C)C)c(O)cc1C|25|340.50700000000006|5.900440000000006|40.46|2|2|0.4782608695652174|2|2|2|25|0|0.7142205182500564|0.4214211095053279|2.581648080207|0.23916414989556|0|0|False|1|1
76137|1-methoxyphenazine|COc1cccc2nc3ccccc3nc12|16|210.236|2.7916000000000007|35.010000000000005|3|0|0.0769230769230769|1|3|3|16|0|0.579140015039187|0.3659024788421407|1.7349501120095443|-0.2701805531583374|1|0|False|1|1
76142|8-(hydroxymethyl)-1,3-dimethyl-7H-purine-2,6-dione|Cn1c(=O)c2[nH]c(CO)nc2n(C)c1=O|15|210.193|-1.5474000000000003|92.91|6|2|0.375|1|2|2|15|0|0.5957458568142683|0.48062152286506|2.624953118803916|-0.8478586320663533|1|0|False|1|1
76145|2-chloro-N-(5-chloro-2,4-disulfamoylphenyl)acetamide|NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CCl)cc1Cl|20|362.216|-0.1878999999999997|149.42|5|3|0.125|4|1|1|20|0|0.6348106133800174|0.421424193543978|2.479772808966098|-1.6586681440882751|1|0|False|1|1
76147|2-phenacylbenzoic acid|O=C(Cc1ccccc1C(=O)O)c1ccccc1|18|240.258|2.810200000000001|54.370000000000005|2|1|0.0666666666666666|4|2|2|18|0|0.835880509102496|0.4565024105528451|1.579251625086938|-0.2498298205683444|1|0|False|1|1
76151|2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid|COc1ccc2[nH]c(C)c(CC(=O)O)c2c1|16|219.24|2.11202|62.32000000000001|2|2|0.25|3|2|2|16|0|0.8306087146632791|0.4371599575206242|1.960839734089589|-0.4594659775113499|1|0|True|1|1
76154|3-N-(2-phenylethyl)pyridine-3,4-diamine|Nc1ccncc1NCCc1ccccc1|16|213.284|2.3184000000000005|50.94|3|2|0.1538461538461538|4|2|2|16|0|0.8190805947309473|0.539863642802121|1.8854931561993968|-0.880090289203575|1|0|False|1|1
76158|1-(3,5-dibromo-4-hydroxyphenyl)ethanone|CC(=O)c1cc(Br)c(O)c(Br)c1|12|293.942|3.119800000000001|37.3|2|1|0.125|1|1|1|12|0|0.8079630352579201|0.2549125181409362|2.1522254323755803|0.2465712097810833|1|0|False|1|1
76159|1,2,4-trichloro-5-[(2,4,5-trichlorophenyl)methyl]benzene|Clc1cc(Cl)c(Cc2cc(Cl)c(Cl)cc2Cl)cc1Cl|19|374.9090000000001|7.197800000000002|0.0|0|0|0.0769230769230769|2|2|2|19|0|0.4873989627194105|0.2996386729199399|1.9699381605207744|-0.4077726640313948|0|0|False|1|1
76162|N,N-diethyl-2-imidazo[4,5-b]pyridin-3-ylethanamine|CCN(CC)CCn1cnc2cccnc21|16|218.304|1.7731|33.95|4|0|0.5|5|2|2|16|0|0.7667239698248556|0.4780853323544052|2.256722053943648|-1.839077034419119|1|0|False|1|1
76165|(2-aminophenyl)-(2-chlorophenyl)methanone|Nc1ccccc1C(=O)c1ccccc1Cl|16|231.682|3.153200000000002|43.09|2|1|0.0|2|2|2|16|0|0.6374132408517849|0.3758368708462522|1.6160407830406385|-0.7719717768013874|1|0|True|1|1
76166|(2-aminophenyl)-(4-chlorophenyl)methanone|Nc1ccccc1C(=O)c1ccc(Cl)cc1|16|231.682|3.153200000000002|43.09|2|1|0.0|2|2|2|16|0|0.6374132408517849|0.3758368708462522|1.5446746291944855|-0.7915238643012624|1|0|True|1|1
76167|7-bromo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1|19|315.17|3.238600000000001|41.46|2|1|0.0666666666666666|1|3|2|19|0|0.8622643410269641|0.3790311110430773|2.222072160307734|-0.3602724803854316|1|0|False|1|1
76168|7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one|CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21|21|319.1910000000001|3.8072000000000026|32.67|2|0|0.125|1|3|2|21|0|0.7866136474465635|0.3012134613133043|2.2242373622835387|-0.6060834761365618|1|0|False|1|1
76175|5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|O=C1CN=C(c2ccccc2)c2ccccc2N1|18|236.274|2.4761000000000006|41.46|2|1|0.0666666666666666|1|3|2|18|0|0.8115758597100253|0.3462796570581787|2.0472723200412624|-0.1386427669431833|1|0|False|1|1
76176|1,3-dichloro-1,3-bis(2,4,6-trichlorophenyl)urea|O=C(N(Cl)c1c(Cl)cc(Cl)cc1Cl)N(Cl)c1c(Cl)cc(Cl)cc1Cl|24|487.8120000000001|8.347599999999998|23.550000000000004|1|0|0.0|2|2|2|24|0|0.3903894670694204|0.2672016725080701|3.0619945871180967|-0.4267762513973333|0|0|False|1|1
76182|N-(4-chlorophenyl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1|18|281.764|3.4492200000000013|46.17|2|1|0.0769230769230769|3|2|2|18|0|0.936520734982348|0.4368573895361934|1.4613600413765298|-1.878937855201156|1|0|False|1|1
76183|N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-chloro-2-methylphenyl)diazenyl]-3-oxobutanamide|COc1cc(NC(=O)C(N=Nc2ccc(Cl)cc2C)C(C)=O)c(OC)cc1Cl|28|424.2840000000002|4.999020000000003|89.35000000000001|6|1|0.2631578947368421|7|2|2|28|2|0.5005284335649892|0.8032457251796064|3.003695635824937|-0.998021235603268|1|0|True|1|1
76186|2-[(2,6-dimethylphenyl)disulfanyl]-1,3-dimethylbenzene|Cc1cccc(C)c1SSc1c(C)cccc1C|18|274.45400000000006|5.719680000000004|0.0|2|0|0.25|3|2|2|18|0|0.6564788753054986|0.3960621683959636|2.4163171174422544|-0.1577978715787166|0|0|False|1|1
76197|N-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1|35|484.5330000000003|4.945720000000003|115.56|6|2|0.037037037037037|5|5|4|35|0|0.341313160733702|0.7628389784169226|2.339760216635483|-0.6572249944726056|1|1|True|1|1
76198|N,N-dimethyl-2,6-di(propan-2-yl)aniline|CC(C)c1cccc(C(C)C)c1N(C)C|15|205.345|3.999400000000003|3.24|1|0|0.5714285714285714|3|1|1|15|0|0.7206520125944946|0.2176640657977827|2.1349366690997744|-0.3592624229813998|1|0|False|1|1
76202|2,8-dichloro-7H-purin-6-amine|Nc1nc(Cl)nc2nc(Cl)[nH]c12|12|204.02|1.2418999999999998|80.47999999999999|4|2|0.0|0|2|2|12|0|0.4992242405991737|0.5066669467358944|3.061316386582664|-0.2523466086309333|1|0|False|1|1
76203|1-azido-4-[(4-azidophenyl)methyl]benzene|[N-]=[N+]=Nc1ccc(Cc2ccc(N=[N+]=[N-])cc2)cc1|19|250.265|5.161000000000002|97.52|2|0|0.0769230769230769|4|2|2|19|0|0.4064312771752562|0.3985074107670503|2.681867684783258|-0.1842908925585316|0|0|True|1|1
76216|3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonic acid|O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1|21|310.28700000000003|2.4655|139.78|7|4|0.0|3|2|2|21|0|0.5068264166570624|0.3760382983231701|2.7080500981649624|-0.2918334036830476|1|0|True|1|1
76230|8-methoxy-4-oxo-1H-quinoline-2-carboxylic acid|COc1cccc2c(=O)cc(C(=O)O)[nH]c12|16|219.196|1.2349|79.39000000000001|3|2|0.0909090909090909|2|2|2|16|0|0.7957669912561368|0.4967287387492259|2.130203370453227|0.1660443903192312|1|0|False|1|1
76241|cyclohexyl-(2-methylphenyl)methanone|Cc1ccccc1C(=O)C1CCCCC1|15|202.297|3.758020000000003|17.07|1|0|0.5|2|2|1|15|0|0.6672780986448559|0.1461212886294502|1.645369612542737|-0.7863398242665599|1|0|False|1|1
76249|2-[3-(methylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol|CNCCCC1(O)c2ccccc2CCc2ccccc21|21|281.399|3.020700000000001|32.26|2|2|0.3684210526315789|4|3|2|21|0|0.844398034877433|0.4247329207488156|2.3676118423741617|0.4615335104000048|1|0|False|1|1
76263|1,4-dianilinoanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Nc3ccccc3)ccc(Nc3ccccc3)c21|30|390.44200000000006|5.949200000000003|58.2|4|2|0.0|4|5|4|30|0|0.3981186000227979|0.7588023440420885|1.8706739517584232|-0.2413920041529666|0|0|True|1|1
76264|1-(4-methylanilino)anthracene-9,10-dione|Cc1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1|24|313.35600000000005|4.514020000000003|46.17|3|1|0.0476190476190476|2|4|3|24|0|0.591867837373338|0.5655571847890575|1.8476374862642635|-0.4087360246865332|1|0|True|1|1
76265|1,8-dianilinoanthracene-9,10-dione|O=C1c2cccc(Nc3ccccc3)c2C(=O)c2c(Nc3ccccc3)cccc21|30|390.44200000000006|5.949200000000004|58.2|4|2|0.0|4|5|4|30|0|0.3981186000227978|0.7588023440420884|1.95190334378416|-0.1860596625683333|0|0|True|1|1
76266|1,5-dianilinoanthracene-9,10-dione|O=C1c2cccc(Nc3ccccc3)c2C(=O)c2cccc(Nc3ccccc3)c21|30|390.44200000000006|5.949200000000003|58.2|4|2|0.0|4|5|4|30|0|0.3981186000227979|0.7588023440420885|1.916290227685033|-0.2631451721556666|0|0|True|1|1
76267|1-anilinoanthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Nc3ccccc3)cccc21|23|299.329|4.205600000000002|46.17|3|1|0.0|2|4|3|23|0|0.6029770141277517|0.5570359623170454|1.7961546983469674|-0.262452147834826|1|0|True|1|1
76268|1,4-bis(4-methoxyanilino)anthracene-9,10-dione|COc1ccc(Nc2ccc(Nc3ccc(OC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1|34|450.4940000000002|5.966400000000005|76.66|6|2|0.0714285714285714|6|5|4|34|0|0.332104950645242|0.8092459390704393|2.0893593747185|-0.2502376482735822|0|1|True|1|1
76272|N,N-diethyl-2-(6-nitroimidazo[4,5-b]pyridin-3-yl)ethanamine|CCN(CC)CCn1cnc2cc([N+](=O)[O-])cnc21|19|263.301|1.6813|77.09|6|0|0.5|6|2|2|19|0|0.5850523715167083|0.5760490652775171|2.5480155618118907|-2.037805812636621|1|0|False|1|1
76281|N-benzyl-4-chloroaniline|Clc1ccc(NCc2ccccc2)cc1|15|217.69900000000004|3.9521000000000015|12.03|1|1|0.0769230769230769|3|2|2|15|0|0.8210568447026481|0.2500457044652392|1.2719516502724488|-1.37557658733474|1|0|False|1|1
76282|bis(prop-2-enoxy)phosphorylbenzene|C=CCOP(=O)(OCC=C)c1ccccc1|16|238.223|2.910200000000001|35.53|3|0|0.1666666666666666|7|1|1|16|0|0.540884183949203|0.3073613413796849|2.917539244579101|-0.0560527072315|1|0|False|1|1
76287|7-chloro-5-(2-chlorophenyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one|O=C1CN(O)C(c2ccccc2Cl)=c2cc(Cl)ccc2=N1|21|321.163|2.0009|52.900000000000006|3|1|0.0666666666666666|1|3|2|21|0|0.8740238835511753|0.4906224854016413|2.7350853414230425|-0.5673907617712859|1|0|False|1|1
76293|diphenylphosphorylmethylbenzene|O=P(Cc1ccccc1)(c1ccccc1)c1ccccc1|21|292.318|4.200700000000002|17.07|1|0|0.0526315789473684|4|3|3|21|0|0.6586122401949495|0.2844743694356055|2.0142385191833565|-0.2174496232698095|1|0|False|1|1
76294|[phenyl(propan-2-yl)phosphoryl]benzene|CC(C)P(=O)(c1ccccc1)c1ccccc1|17|244.27400000000003|3.408900000000002|17.07|1|0|0.2|3|2|2|17|0|0.7560914526441052|0.2324261944958922|2.2940310049174784|-0.0516411685301352|1|0|False|1|1
76295|1,4,5-trihydroxyanthracene-9,10-dione|O=C1c2cccc(O)c2C(=O)c2c(O)ccc(O)c21|19|256.213|1.578799999999999|94.83|5|3|0.0|0|3|2|19|0|0.5306472100963359|0.4978624280808179|2.2226655115718543|0.9575535454703156|1|0|True|1|1
76296|4-nonan-5-ylpyridine|CCCCC(CCCC)c1ccncc1|15|205.34500000000003|4.545600000000004|12.89|1|0|0.6428571428571429|7|1|1|15|0|0.6362601775146774|0.1622014026327437|2.0836873227395163|0.1432717853886732|1|0|False|1|1
76298|2-benzoyloxyethyl(trimethyl)azanium;chloride|C[N+](C)(C)CCOC(=O)c1ccccc1|15|208.281|1.5496|26.3|2|0|0.4166666666666667|4|1|1|15|0|0.5540799454186316|0.2152730142547329|1.9301102294981|0.19059035800606|1|0|False|1|1
76301|N-butyl-8-hydroxy-5-methylnaphthalene-1-sulfonamide|CCCCNS(=O)(=O)c1cccc2c(C)ccc(O)c12|20|293.38800000000003|2.9322200000000014|66.4|3|2|0.3333333333333333|5|2|2|20|0|0.8329527512218486|0.6380982060896373|2.177906564622207|-0.67996537163093|1|0|False|1|1
76302|4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol|Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1|19|317.59900000000005|4.599900000000002|40.46|2|2|0.1428571428571428|2|2|2|19|0|0.794713989161739|0.4121892685449903|2.3206563399742226|0.1927258890494684|1|0|False|1|1
76304|4-[(4-carbamoylphenyl)diazenyl]-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide|Cc1ccccc1NC(=O)c1cc2ccccc2c(N=Nc2ccc(C(N)=O)cc2)c1O|32|424.46000000000015|5.620420000000004|117.14|5|3|0.04|5|4|4|32|0|0.3608658950963065|0.7217941640156549|2.387580677307179|-1.019098799531544|0|1|True|1|1
76308|3-bromo-4-hydroxybenzaldehyde|O=Cc1ccc(O)c(Br)c1|10|201.019|1.9672|37.3|2|1|0.0|1|1|1|10|0|0.7048091102553439|0.2283366457221038|2.143869366675513|0.6128348211907599|1|0|False|1|1
76309|1,3-bis(phenylsulfanyl)benzene|c1ccc(Sc2cccc(Sc3ccccc3)c2)cc1|20|294.444|5.989000000000003|0.0|2|0|0.0|4|3|3|20|0|0.5794575269635663|0.4684782799787191|1.7333733367892918|-0.498152118065955|0|0|False|1|1
76311|2-methylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene|C=C1c2ccccc2C=Cc2ccccc21|16|204.272|4.231900000000003|0.0|0|0|0.0|0|3|2|16|0|0.5137039713390077|0.2286713856851801|2.2332584589817195|0.5250277475476688|1|0|False|1|1
76312|1-methylsulfonyl-3-nitrobenzene|CS(=O)(=O)c1cccc([N+](=O)[O-])c1|13|201.203|0.9983|77.28|4|0|0.1428571428571428|2|1|1|13|0|0.5278495399855304|0.330496719558191|1.773091786207921|-2.276965882103908|1|0|False|1|1
76313|2-naphthalen-1-yloxyacetic acid|O=C(O)COc1cccc2ccccc12|15|202.209|2.3032000000000004|46.53|2|1|0.0833333333333333|3|2|2|15|0|0.8301975444958709|0.3987079097923526|1.502850829000696|-0.6045369719468667|1|0|False|1|1
76314|2-[(dimethylamino)methyl]-6-methoxy-4-nitrophenol|COc1cc([N+](=O)[O-])cc(CN(C)C)c1O|16|226.232|1.3705999999999998|75.84|5|1|0.4|4|1|1|16|0|0.619470605524109|0.4808892754607374|2.192097925897784|-0.9459980377899936|1|0|True|1|1
76330|(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone|CCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1|28|382.544|6.922900000000008|46.53|3|1|0.48|14|2|2|28|0|0.2847188868104311|0.4725557879340393|1.9429904506455689|-0.0914757972090535|0|0|False|1|1
76338|1,5-bis(methylamino)anthracene-9,10-dione|CNc1cccc2c1C(=O)c1cccc(NC)c1C2=O|20|266.3|2.5454000000000008|58.2|4|2|0.125|2|3|2|20|0|0.7480871480059955|0.6016886933329599|2.205674037149679|0.00715569326137|1|0|True|1|1
76348|1-iodo-4-(4-iodophenyl)benzene|Ic1ccc(-c2ccc(I)cc2)cc1|14|406.004|4.562800000000002|0.0|0|0|0.0|1|2|2|14|0|0.6097778310755322|0.2905421227011003|1.6084060848189097|-0.7732772906167928|1|0|False|1|1
76357|5,6-dimethyl-1,10-phenanthroline|Cc1c(C)c2cccnc2c2ncccc12|16|208.264|3.399840000000002|25.78|2|0|0.1428571428571428|0|3|3|16|0|0.5290239357548239|0.2666496975083876|2.107439445247998|-0.4290533902913562|1|0|False|1|1
76362|N-dodecylaniline|CCCCCCCCCCCCNc1ccccc1|19|261.453|6.019400000000005|12.03|1|1|0.6666666666666666|12|1|1|19|0|0.4536041207003821|0.149128984992027|1.6153189984695722|-0.4535828167910999|0|0|False|1|1
76367|1,5-bis[4-(dimethylamino)anilino]anthracene-9,10-dione|CN(C)c1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(N(C)C)cc4)c2C3=O)cc1|36|476.5800000000002|6.081200000000006|64.68|6|2|0.1333333333333333|6|5|4|36|0|0.3096137374820772|0.80402748371133|2.30336726648793|-0.4367647127567443|0|1|True|1|1
76368|12-(cyclohexylamino)-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one|Cc1cc2c3c(ccc(NC4CCCCC4)c3n1)C(=O)c1ccccc1-2|26|342.442|5.499220000000004|41.99|3|1|0.3043478260869565|2|5|3|26|0|0.522896569943904|0.5677707349541407|2.3630300967511086|-0.5049188426384731|0|0|False|1|1
76369|N-butyl-3-chloro-2-hydroxybenzamide|CCCCNC(=O)c1cccc(Cl)c1O|15|227.691|2.575500000000001|49.33|2|2|0.3636363636363636|4|1|1|15|0|0.7771791049590225|0.3148686833125577|1.782712856139753|-1.0565390955852534|1|0|False|1|1
76370|1-[(3-nitrophenyl)methoxymethyl]pyridin-1-ium;chloride|O=[N+]([O-])c1cccc(COC[n+]2ccccc2)c1|18|245.258|2.0566|56.25000000000001|3|0|0.1538461538461538|5|2|2|18|0|0.4599817795378358|0.4826433805705264|2.4775340650451696|-0.92213185341355|1|0|False|1|1
76371|1-[(3-nitrophenyl)methoxymethyl]pyridin-1-ium|O=[N+]([O-])c1cccc(COC[n+]2ccccc2)c1|18|245.258|2.0566|56.25000000000001|3|0|0.1538461538461538|5|2|2|18|0|0.4599817795378358|0.4826433805705264|2.4775340650451696|-0.92213185341355|1|0|False|1|1
76377|1-[(3-chlorophenyl)diazenyl]naphthalen-2-ol|Oc1ccc2ccccc2c1N=Nc1cccc(Cl)c1|20|282.73|5.614200000000003|44.95|3|1|0.0|2|3|3|20|0|0.6096443904162866|0.5427911379696682|2.223818978415311|-0.73939841093026|0|0|True|1|1
76378|4-[(4-ethoxyphenyl)diazenyl]-N,N-diethylaniline|CCOc1ccc(N=Nc2ccc(N(CC)CC)cc2)cc1|22|297.402|5.346900000000005|37.190000000000005|4|0|0.3333333333333333|7|2|2|22|0|0.6461518138926632|0.5468661058882415|2.1720574231208225|-1.2092652344675412|0|0|True|1|1
76379|tris(4-chlorophenyl)methanol|OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1|23|363.6710000000001|5.931000000000004|20.23|1|1|0.0526315789473684|3|3|3|23|0|0.57165979096972|0.3570633188465836|1.6452504075202476|-0.3510600534770043|0|0|False|1|1
76380|tris(4-methoxyphenyl)methanol|COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1|26|350.4140000000001|3.9966000000000026|47.92|4|1|0.1818181818181818|6|3|3|26|0|0.6829045676917108|0.8087833805057606|1.6632118863478027|-0.1064594145909576|1|0|False|1|1
76384|1-(1,3-benzothiazol-2-yldiazenyl)naphthalen-2-ol|Oc1ccc2ccccc2c1N=Nc1nc2ccccc2s1|22|305.362|5.570500000000004|57.84|5|1|0.0|2|4|4|22|0|0.4920272393788019|0.6304050331924183|2.375486907482614|-0.9690637714019634|0|0|True|1|1
76387|2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonic acid|CC(C)(C)CC(C)(C)c1ccc(OCCOCCS(=O)(=O)O)cc1|24|358.5|3.683600000000002|72.83|4|1|0.6666666666666666|9|1|1|24|0|0.5383222975881641|0.4839425618026013|2.3783311212977107|-0.8107291720443667|1|0|False|1|1
76390|1-[butyl(ethoxy)phosphoryl]oxy-4-nitrobenzene|CCCCP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1|19|287.252|4.003300000000003|78.67|5|0|0.5|8|1|1|19|2|0.4098860195465661|0.44131868882782|2.822051126869912|-0.5777564335399369|1|0|False|1|1
76391|1-[ethoxy(pentyl)phosphoryl]oxy-4-nitrobenzene|CCCCCP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1|20|301.27900000000005|4.393400000000004|78.67|5|0|0.5384615384615384|9|1|1|20|2|0.2922833065285192|0.3985323044879109|2.8029987264506566|-0.5224725034055899|1|0|False|1|1
76392|1-[ethoxy(heptyl)phosphoryl]oxy-4-nitrobenzene|CCCCCCCP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1|22|329.333|5.173600000000006|78.67|5|0|0.6|11|1|1|22|2|0.2419672377838075|0.355088584046946|2.7972327332763545|-0.4265016082996272|0|0|False|1|1
76393|1-[ethoxy(octyl)phosphoryl]oxy-4-nitrobenzene|CCCCCCCCP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1|23|343.36000000000007|5.563700000000006|78.67|5|0|0.625|12|1|1|23|2|0.2146451612162016|0.3581091795482858|2.7992195265855|-0.4079580601126869|0|0|False|1|1
76394|4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid|O=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O|33|480.26900000000006|3.890100000000001|149.2|4|4|0.1578947368421052|6|2|2|33|0|0.4552679306349066|0.523396489328217|2.495821287085519|-0.2273862699447212|1|0|False|1|1
76395|(4-benzoylphenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1|22|286.33|4.148600000000003|34.14|2|0|0.0|4|3|3|22|0|0.6751651074986541|0.3959821972516789|1.1857253556248395|-0.2375185932927727|1|0|False|1|1
76402|1,4-bis(chloromethyl)-2,3,5,6-tetramethylbenzene|Cc1c(C)c(CCl)c(C)c(C)c1CCl|14|231.166|4.397880000000003|0.0|0|0|0.5|2|1|1|14|0|0.6616004523719119|0.1862646222026347|2.670776268888652|-0.0903322371746214|1|0|False|1|1
76404|2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]ethanol|O=[N+]([O-])c1ccc(N=Nc2ccc(N(CCO)CCO)cc2)c(Cl)c1|25|364.7890000000001|3.454600000000002|111.56|7|2|0.25|8|2|2|25|0|0.422965699553221|0.6411598623351373|2.6240211262865323|-1.5447638490421205|1|0|True|1|1
76405|N-benzyl-N-ethyl-4-[(4-nitrophenyl)diazenyl]aniline|CCN(Cc1ccccc1)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1|27|360.4170000000001|6.036700000000005|71.1|5|0|0.1428571428571428|7|3|3|27|0|0.2929693050736375|0.7594645252815255|2.2376496304770743|-1.364522780700919|0|0|True|1|1
76415|pentacene-6,13-dione|O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21|24|308.336|4.768400000000003|34.14|2|0|0.0|0|5|4|24|0|0.4128369264210564|0.2819241029740858|1.6887661906843654|0.0612572579960208|1|0|True|1|1
76434|5-[4-(diethylamino)phenyl]-5-ethyl-1,3-diazinane-2,4,6-trione|CCN(CC)c1ccc(C2(CC)C(=O)NC(=O)NC2=O)cc1|22|303.362|1.5465999999999995|78.51|4|2|0.4375|5|2|1|22|0|0.8089569003337703|0.5250056920670526|2.604985664879063|-0.4715770080203953|1|0|False|1|1
76440|1-cyclohexylnaphthalene|c1ccc2c(C3CCCCC3)cccc2c1|16|210.32|4.887500000000004|0.0|0|0|0.375|1|3|2|16|0|0.6284716292988786|0.2400679724966259|1.6269580907329484|-0.2811387655099249|1|0|False|1|1
76441|5-amino-4-bromo-2-phenylpyridazin-3-one|Nc1cnn(-c2ccccc2)c(=O)c1Br|15|266.098|1.5772000000000002|60.91|4|1|0.0|1|2|2|15|0|0.8518878759372244|0.5491180884314555|2.1664067451775413|-1.3891288305737797|1|0|False|1|1
76448|[phenoxy(phenyl)phosphoryl]oxybenzene|O=P(Oc1ccccc1)(Oc1ccccc1)c1ccccc1|22|310.289|4.663000000000004|35.53|3|0|0.0|5|3|3|22|0|0.6427838679061666|0.5156988679516478|1.9929180847778465|-0.1404173564507727|1|0|False|1|1
76454|(2S)-2-amino-3-benzylsulfanylpropanoic acid|NC(CSCc1ccccc1)C(=O)O|14|211.286|1.3317|63.32000000000001|3|2|0.3|5|1|1|14|2|0.7709527253687253|0.4019514962837105|2.2919386861972946|-0.0933936682589642|1|0|False|1|1
76464|5,5-dimethyl-2-phenoxy-1,3,2-dioxaphosphinane|CC1(C)COP(Oc2ccccc2)OC1|15|226.212|3.365300000000002|27.69|3|0|0.4545454545454545|2|2|1|15|0|0.7234428714762067|0.2440568643794725|3.014052260127709|0.1508704125946733|1|0|False|1|1
76491|4-methyl-2-[4-(4-methyl-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole|Cc1nc(-c2ccc(-c3nc(C)c(-c4ccccc4)o3)cc2)oc1-c1ccccc1|30|392.4580000000001|6.947440000000006|52.06|4|0|0.0769230769230769|4|5|5|30|0|0.3320594084804755|0.5003937504912014|2.1649954724402782|-0.39431711790123|0|0|False|1|1
76496|N-[4,8-dihydroxy-5-[(4-methoxybenzoyl)amino]-9,10-dioxoanthracen-1-yl]-4-methoxybenzamide|COc1ccc(C(=O)Nc2ccc(O)c3c2C(=O)c2c(O)ccc(NC(=O)c4ccc(OC)cc4)c2C3=O)cc1|40|538.5120000000003|4.395000000000003|151.26|8|4|0.0666666666666666|6|5|4|40|0|0.2324069686294142|0.3796594004150061|2.3418177285376576|-0.1245073631737699|0|1|True|1|1
76498|1-[N-(2-hydroxypropyl)anilino]propan-2-ol|CC(O)CN(CC(C)O)c1ccccc1|15|209.289|1.2546000000000002|43.7|3|2|0.5|5|1|1|15|4|0.7668718824154214|0.3685414809484649|2.830983936783486|-0.6163537158448267|1|0|False|1|1
76503|3-nitro-9H-carbazole|O=[N+]([O-])c1ccc2[nH]c3ccccc3c2c1|16|212.208|3.229300000000001|58.93|2|1|0.0|1|3|3|16|0|0.4968966089829587|0.4067381075331611|1.8345347629737496|-0.7119971197066249|1|0|False|1|1
76511|2-[[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methylphenyl]methylamino]ethanol|Cc1cc(CNCCO)ccc1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl|25|383.2350000000001|4.707320000000004|100.12|6|2|0.25|7|2|2|25|0|0.3130378403473878|0.7780999799779609|2.681909430156576|-1.1340522287378962|1|0|True|1|1
76523|2-amino-4-chloro-5-sulfamoylbenzoic acid|Nc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O|15|250.663|0.2678000000000003|123.48|4|3|0.0|2|1|1|15|0|0.6500539808696881|0.3454362312346929|2.1963978961318524|-1.3887310894785|1|0|False|1|1
76529|4,11-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione|O=c1c2cc3[nH]c4c(Cl)cccc4c(=O)c3cc2[nH]c2c(Cl)cccc12|26|381.218|4.982800000000001|65.72|2|2|0.0|0|5|5|26|0|0.3716265576864578|0.3488444600116838|2.498438637072807|-0.2696650911353769|1|0|False|1|1
76530|2,9-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione|O=c1c2cc(Cl)ccc2[nH]c2cc3c(=O)c4cc(Cl)ccc4[nH]c3cc12|26|381.2180000000001|4.982800000000001|65.72|2|2|0.0|0|5|5|26|0|0.3716265576864578|0.3488444600116838|2.3226489870618163|-0.2402246691666077|1|0|False|1|1
76554|1,3-dichloro-2-fluoro-5-nitrobenzene|O=[N+]([O-])c1cc(Cl)c(F)c(Cl)c1|12|209.991|3.0407|43.14|2|0|0.0|1|1|1|12|0|0.4057086630375593|0.203059968549282|2.202120717735381|-1.6723046352616666|1|0|False|1|1
76556|N-[2-(2-fluorobenzoyl)phenyl]-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2F)cc1|26|369.4170000000001|4.1659200000000025|63.24|3|1|0.05|5|3|3|26|0|0.68687231835404|0.7455439022305832|1.806833915174936|-1.6567843726436462|1|0|True|1|1
76557|2-[4-[3-(1-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;hydrochloride|OCCN1CCN(CCCN2c3ccccc3Sc3cccc(Cl)c32)CC1|27|403.9790000000002|3.942700000000003|29.950000000000003|5|1|0.4285714285714285|6|4|2|27|0|0.7886610933771961|0.7065974240444409|2.396555952100922|-1.1767284276626706|1|0|False|1|1
76558|2-[4-[3-(1-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol|OCCN1CCN(CCCN2c3ccccc3Sc3cccc(Cl)c32)CC1|27|403.9790000000002|3.942700000000003|29.950000000000003|5|1|0.4285714285714285|6|4|2|27|0|0.7886610933771961|0.7065974240444409|2.396555952100922|-1.1767284276626706|1|0|False|1|1
76561|benzenesulfonylmethylbenzene|O=S(=O)(Cc1ccccc1)c1ccccc1|16|232.30400000000003|2.6605000000000008|34.14|2|0|0.0769230769230769|3|2|2|16|0|0.8149351191404137|0.3197331320697286|1.4343327562847872|-1.4128096495493123|1|0|False|1|1
76567|2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid;bromide|Cc1sc2ccccc2[n+]1CC(=O)O|14|208.262|1.5818199999999998|41.18|2|1|0.2|2|2|2|14|0|0.7611983830640933|0.3556678539529256|2.644306621195096|-0.5780794565872001|1|0|False|1|1
76568|2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid|Cc1sc2ccccc2[n+]1CC(=O)O|14|208.262|1.5818199999999998|41.18|2|1|0.2|2|2|2|14|0|0.7611983830640933|0.3556678539529256|2.644306621195096|-0.5780794565872001|1|0|False|1|1
76570|4-hydroxy-5-(2-hydroxy-4-methoxybenzoyl)-2-methoxybenzenesulfonic acid|COc1ccc(C(=O)c2cc(S(=O)(=O)O)c(OC)cc2O)c(O)c1|24|354.33600000000007|1.5926999999999996|130.36|7|3|0.1333333333333333|5|2|2|24|0|0.5449703153062201|0.5525849297127852|2.2744784770669426|-0.0770728575735208|1|0|False|1|1
76573|5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-dimethylchromen-4-one|COc1ccc(-c2cc(=O)c3c(O)c(C)c(OC)c(C)c3o2)cc1|24|326.34800000000007|3.799640000000003|68.9|5|1|0.2105263157894736|3|3|3|24|0|0.7926309719196849|0.8056139494259393|2.3432216151788303|1.2415628568574126|1|0|False|1|1
76574|benzo[c]acridine-7-carbonitrile|N#Cc1c2ccccc2nc2c1ccc1ccccc12|20|254.292|4.412880000000003|36.68|2|0|0.0|0|4|4|20|0|0.3439767147573198|0.2707637585729181|2.04744904180604|-0.7196339676842599|1|0|False|1|1
76587|6,11-dioxo-N-phenylnaphtho[2,3-b]indolizine-12-carboxamide|O=C1c2ccccc2C(=O)c2c1c(C(=O)Nc1ccccc1)c1ccccn21|28|366.376|3.9670000000000014|67.65|4|1|0.0|2|5|4|28|0|0.5140421580908973|0.6613759925731436|2.232592160047279|-0.7830090821728322|1|0|True|1|1
76594|2-(benzotriazol-2-yl)-4-dodecylphenol|CCCCCCCCCCCCc1ccc(O)c(-n2nc3ccccc3n2)c1|28|379.54800000000006|6.589500000000007|50.94|4|1|0.5|12|3|3|28|0|0.3611300965551767|0.6184933566844881|2.232737938658911|-0.3067287895142821|0|0|False|1|1
76596|1-(2,4-dihydroxyphenyl)hexan-1-one|CCCCCC(=O)c1ccc(O)cc1O|15|208.257|2.8608000000000025|57.53|3|2|0.4166666666666667|5|1|1|15|0|0.5774856192428788|0.4029236045612371|1.90349522011724|0.6933621391770134|1|0|False|1|1
76598|1-(iodomethyl)-4-nitrobenzene|O=[N+]([O-])c1ccc(CI)cc1|11|263.034|2.5298000000000007|43.14|2|0|0.1428571428571428|2|1|1|11|0|0.3558867288544893|0.2297377105529667|2.0571449516818454|-1.1467149851029088|1|0|False|1|1
76603|2-hydroxy-5-phenyldiazenylbenzoic acid|O=C(O)c1cc(N=Nc2ccccc2)ccc1O|18|242.23400000000004|3.505800000000001|82.25|4|2|0.0|3|2|2|18|0|0.8077164695773625|0.6559271131373976|2.1448235707882954|-0.3001678528214333|1|0|True|1|1
76605|2-(benzotriazol-2-yl)-4-tert-butylphenol|CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1|20|267.332|3.423600000000002|50.94|4|1|0.25|1|3|3|20|0|0.7346074742157308|0.5950362354423411|2.1835498613255027|-0.9523082318673948|1|0|False|1|1
76606|1-(benzenesulfonyl)-3-propan-2-ylurea|CC(C)NC(=O)NS(=O)(=O)c1ccccc1|16|242.3|1.0829|75.27000000000001|3|2|0.3|3|1|1|16|0|0.8325224909495824|0.3880143465258054|1.7862933769583496|-1.424208351766269|1|0|False|1|1
76608|(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol|O=[N+]([O-])c1cccc(OC2OC(CO)C(O)C(O)C2O)c1|21|301.251|-1.2265000000000006|142.52|8|4|0.5|4|2|1|21|10|0.3998810007421199|0.224607046344377|3.434670048088874|0.8444460605755715|1|0|False|1|1
76610|4-[(2-chloro-4-nitrophenyl)diazenyl]-N-phenylaniline|O=[N+]([O-])c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)c(Cl)c1|25|352.78100000000006|6.407200000000003|79.89|5|1|0.0|5|3|3|25|0|0.3271241584896767|0.8928407416371568|2.204451236176644|-1.55550189183804|0|0|True|1|1
76613|4-(4-methoxyphenyl)-4-oxobutanoic acid|COc1ccc(C(=O)CCC(=O)O)cc1|15|208.213|1.7427|63.60000000000001|3|1|0.2727272727272727|5|1|1|15|0|0.7484252289129566|0.3989528466076649|1.486050567209169|-0.2020661856301866|1|0|False|1|1
76617|5-pentadecylbenzene-1,3-diol|CCCCCCCCCCCCCCCc1cc(O)cc(O)c1|23|320.51699999999994|6.731500000000008|40.46|2|2|0.7142857142857143|14|1|1|23|0|0.3729243816287811|0.2525904088285711|2.018094846438782|0.569294543790787|0|0|False|1|1
76619|3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one|O=C1Nc2cc(Cl)ccc2Oc2ccccc21|17|245.665|3.698000000000002|38.33|2|1|0.0|0|3|2|17|0|0.7686084652742795|0.3313434602531652|1.9881265504433827|-0.7255789661704825|1|0|False|1|1
76624|2,4,6-tribromo-5-methylbenzene-1,3-diol|Cc1c(Br)c(O)c(Br)c(O)c1Br|12|360.827|3.693720000000001|40.46|2|2|0.1428571428571428|0|1|1|12|0|0.7403932996903144|0.2709286744456087|2.9641600229462988|0.5366415441324417|1|0|False|1|1
76625|N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]acetamide|CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1|22|320.374|1.85264|101.05|5|2|0.2142857142857142|4|2|2|22|0|0.8950411748937073|0.746138774289751|2.025828741802142|-2.0407643149701267|1|0|False|1|1
76640|2-(dichloromethyl)-1H-benzimidazole;hydrochloride|ClC(Cl)c1nc2ccccc2[nH]1|12|201.05600000000004|3.039100000000001|28.68|1|1|0.125|1|2|2|12|0|0.7053703837469025|0.2553595545302563|2.3374035523580634|-1.300053215159941|1|0|False|1|1
76641|2-(dichloromethyl)-1H-benzimidazole|ClC(Cl)c1nc2ccccc2[nH]1|12|201.05600000000004|3.039100000000001|28.68|1|1|0.125|1|2|2|12|0|0.7053703837469025|0.2553595545302563|2.3374035523580634|-1.300053215159941|1|0|False|1|1
76642|2-[[4-[(2-chloro-4,6-dinitrophenyl)diazenyl]naphthalen-1-yl]amino]ethanol|O=[N+]([O-])c1cc(Cl)c(N=Nc2ccc(NCCO)c3ccccc23)c([N+](=O)[O-])c1|29|415.7930000000001|5.129200000000004|143.26000000000002|8|2|0.1111111111111111|7|3|3|29|0|0.3107104761392988|0.61242470029183|2.746735006991312|-1.1797302703193937|0|0|True|1|1
76647|1-anilino-4-(methylamino)anthracene-9,10-dione|CNc1ccc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O|25|328.3710000000001|4.247300000000003|58.2|4|2|0.0476190476190476|3|4|3|25|0|0.5902271969149128|0.7703256616063435|2.0484685438689496|-0.2291934763756239|1|0|True|1|1
76648|6-methyl-2-(2-methylquinolin-6-yl)-1,3-benzothiazole-7-sulfonic acid|Cc1ccc2cc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)ccc2n1|25|370.4550000000001|4.375040000000003|80.15|5|1|0.1111111111111111|2|4|4|25|0|0.5298807988860658|0.6925431323697813|2.4283116757370813|-1.1513755413304123|1|0|False|1|1
76668|benzyl-dimethyl-phenylazanium;chloride|C[N+](C)(Cc1ccccc1)c1ccccc1|16|212.316|3.453700000000002|0.0|0|0|0.2|3|2|2|16|0|0.683521012338341|0.2781754699990112|2.154790281368397|0.2136275782255062|1|0|False|1|1
76669|benzyl-dimethyl-phenylazanium|C[N+](C)(Cc1ccccc1)c1ccccc1|16|212.316|3.453700000000002|0.0|0|0|0.2|3|2|2|16|0|0.683521012338341|0.2781754699990112|2.154790281368397|0.2136275782255062|1|0|False|1|1
76679|2-(2,3,6-trichlorophenyl)acetonitrile|N#CCc1c(Cl)ccc(Cl)c1Cl|12|220.486|3.71288|23.79|1|0|0.125|1|1|1|12|0|0.66195273915762|0.1486193002488462|2.3692242537155312|-1.236572373380758|1|0|False|1|1
76693|2-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-5-methylphenol|COc1ccc2nc(N=Nc3ccc(C)cc3O)sc2c1|21|299.355|4.734320000000003|67.07000000000001|6|1|0.1333333333333333|3|3|3|21|0|0.710523445212532|0.7314812682665479|2.5107228512014004|-1.3639344175190429|1|0|True|1|1
76695|1,4-dichloro-5-nitroanthracene-9,10-dione|O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c(Cl)ccc(Cl)c21|21|322.103|3.6770000000000014|77.28|4|0|0.0|1|3|2|21|0|0.505674345214352|0.5107847321997232|2.2840930131447195|-0.5827656210436667|1|0|True|1|1
76696|5-amino-1,4-dichloroanthracene-9,10-dione|Nc1cccc2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O|19|292.12100000000004|3.351000000000001|60.16|3|1|0.0|0|3|2|19|0|0.6462723196777383|0.4751161798578275|2.24480338139434|-0.0179013463563789|1|0|True|1|1
76697|N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)benzamide|O=C(Nc1cccc2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O)c1ccccc1|27|396.2290000000001|5.021100000000003|63.24|3|1|0.0|2|4|3|27|0|0.5175674682020207|0.652320050455327|2.0653219132550245|-0.6735221307780371|0|0|True|1|1
76698|2,4-dichloro-6-pyren-1-yl-1,3,5-triazine|Clc1nc(Cl)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1|24|350.20800000000014|5.742800000000002|38.67|3|0|0.0|1|5|5|24|0|0.3617875788195175|0.3182291936104574|2.3498207160779305|-0.3000113992073916|0|0|False|1|1
76707|2-hydroxy-N-[(2-hydroxyphenyl)methylideneamino]benzamide|O=C(NN=Cc1ccccc1O)c1ccccc1O|19|256.261|1.8617000000000004|81.92|4|3|0.0|3|2|2|19|0|0.5787731715556393|0.5931071032110663|1.9377874050629789|-1.2265154098193682|1|0|True|1|1
76715|2-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol|Cc1ccc(O)c(Cc2cc(C)ccc2O)c1|17|228.29100000000005|3.3054400000000017|40.46|2|2|0.2|2|2|2|17|0|0.8275091726589445|0.3737741618073695|1.9390161726752524|0.2083280191919235|1|0|False|1|1
76716|4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol|Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1|27|350.4170000000001|5.460900000000003|40.46|2|2|0.04|2|5|4|27|0|0.4436609268333032|0.4150945428904685|1.9916421961210649|0.1411866625059777|0|0|False|1|1
76717|5,6-dichloro-1-ethyl-2-methylbenzimidazole|CCn1c(C)nc2cc(Cl)c(Cl)cc21|14|229.11|3.671420000000002|17.82|2|0|0.3|1|2|2|14|0|0.7288953540915338|0.2385937643824084|2.0993830148419352|-1.8058257367469213|1|0|False|1|1
76730|3,6-dinitro-9H-carbazole|O=[N+]([O-])c1ccc2[nH]c3ccc([N+](=O)[O-])cc3c2c1|19|257.205|3.137500000000001|102.07|4|1|0.0|2|3|3|19|0|0.5621795038812433|0.6494908230423667|2.128106127849625|-0.6093088684822|1|0|False|1|1
76733|tris(4-methylphenyl)methanol|Cc1ccc(C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1|23|302.41700000000003|4.896060000000004|20.23|1|1|0.1818181818181818|3|3|3|23|0|0.6825264255498801|0.3374090024367597|1.6001652004196547|-0.2293430458664304|1|0|False|1|1
76734|disodium;3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate|[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl|21|404.8910000000001|5.345000000000001|46.12|2|0|0.0769230769230769|2|2|2|21|0|0.6335709260218735|0.3804771248687547|3.5816384018813032|-0.2493768378720523|0|0|False|1|1
76735|N-(6-acetamido-2-amino-5-nitrosopyrimidin-4-yl)acetamide|CC(=O)Nc1nc(N)nc(NC(C)=O)c1N=O|17|238.207|0.3734999999999999|139.43|7|3|0.25|3|1|1|17|0|0.6497722901413312|0.3049017835503643|2.8998911972251715|-0.727872687942047|1|0|False|1|1
76745|disodium;6-[(2,4-dimethyl-6-sulfonatophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonate|Cc1cc(C)c(N=Nc2ccc3c(S(=O)(=O)[O-])cccc3c2O)c(S(=O)(=O)[O-])c1|29|434.4510000000002|3.385840000000002|159.35|9|1|0.1111111111111111|4|3|3|29|0|0.4862629641478621|0.4955130869418152|3.352773205544894|-0.590386588793869|1|0|True|1|1
76746|6-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1-sulfonic acid|Cc1cc(C)c(N=Nc2ccc3c(S(=O)(=O)O)cccc3c2O)c(S(=O)(=O)O)c1|29|436.46700000000016|4.071040000000003|153.69|7|3|0.1111111111111111|4|3|3|29|0|0.4112397351789668|0.6016972640422139|2.788631193710575|-0.5298222140253862|1|0|True|1|1
76753|2,3,4,5-tetraphenyl-1H-pyrrole|c1ccc(-c2[nH]c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1|29|371.48300000000006|7.682700000000006|15.79|0|1|0.0|4|5|5|29|0|0.3332740189980485|0.2311113910422488|1.5587892482379448|-0.0458987357134517|0|0|False|1|1
76754|N,N-bis(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine|c1ccc2sc(SN(Sc3nc4ccccc4s3)C3CCCCC3)nc2c1|27|429.6610000000003|7.255100000000004|29.020000000000003|7|0|0.3|5|5|4|27|0|0.3114937852855825|0.4721817099660618|2.826657585769645|-1.0205049141640592|0|0|False|1|1
76757|2,4-dimethoxy-6-pyren-1-yl-1,3,5-triazine|COc1nc(OC)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1|26|341.3700000000001|4.4532000000000025|57.13|5|0|0.0952380952380952|3|5|5|26|0|0.453725864732247|0.4863250819961787|2.407004388249087|-0.3459836615168923|1|0|False|1|1
76760|N-(9,10-dioxoanthracen-1-yl)acetamide|CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O|20|265.268|2.4204000000000008|63.24|3|1|0.0625|1|3|2|20|0|0.7345660066998303|0.482019800925009|1.840632553633196|-0.3132809789071897|1|0|True|1|1
76761|2,4-diphenyl-1H-pyrrole|c1ccc(-c2c[nH]c(-c3ccccc3)c2)cc1|17|219.287|4.348700000000003|15.79|0|1|0.0|2|3|3|17|0|0.6592049780604737|0.244054698177734|1.832789658763632|-0.4107322154658175|1|0|False|1|1
76763|cyclohexyl-(3-methylphenyl)methanone|Cc1cccc(C(=O)C2CCCCC2)c1|15|202.297|3.758020000000003|17.07|1|0|0.5|2|2|1|15|0|0.6672780986448559|0.1461212886294502|1.6593896483209123|-0.8466740337982266|1|0|False|1|1
76765|1-[4-(2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione|O=C1C=CC(=O)N1c1ccc(N2C(=O)C=CC2=O)cc1|20|268.228|0.5453999999999999|74.76|4|0|0.0|2|3|1|20|0|0.7338099730678563|0.3508548858043159|2.341645789188556|-0.31228403501625|1|0|False|1|1
76767|1,3,5-tribromo-2-prop-2-enoxybenzene|C=CCOc1c(Br)cc(Br)cc1Br|13|370.866|4.538900000000002|9.23|1|0|0.1111111111111111|3|1|1|13|0|0.7097167180905628|0.1618156139581451|2.358834475283551|-0.0274273714730077|1|0|False|1|1
76774|4-[4-(4-aminophenyl)cyclohexyl]aniline|Nc1ccc(C2CCC(c3ccc(N)cc3)CC2)cc1|20|266.388|4.292400000000003|52.04|2|2|0.3333333333333333|2|3|2|20|0|0.7964944441779382|0.4164332870465698|1.838276430407568|-0.03032194997504|1|0|False|1|1
76776|4-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine|Nc1ccc(N(c2ccc(N)cc2)c2ccc(N(c3ccc(N)cc3)c3ccc(N)cc3)cc2)cc1|36|472.5960000000002|6.9550000000000045|110.56|6|4|0.0|6|5|5|36|0|0.1989338699777829|0.4448252246061308|1.8246286583723|-0.1872538049401055|0|1|True|1|1
76779|1-(dichloromethyl)-2-nitrobenzene|O=[N+]([O-])c1ccccc1C(Cl)Cl|12|206.028|3.0710000000000006|43.14|2|0|0.1428571428571428|2|1|1|12|0|0.4235057368875038|0.2172198900646375|2.296596849869376|-1.11807405632645|1|0|False|1|1
76780|3-(4-chlorophenoxy)propanoic acid|O=C(O)CCOc1ccc(Cl)cc1|13|200.621|2.1935|46.53|2|1|0.2222222222222222|4|1|1|13|0|0.8106601583173276|0.2965758774395908|1.469139750008825|-0.8764993419583846|1|0|False|1|1
76781|(5-bromo-2-hydroxy-4-methoxyphenyl)-phenylmethanone|COc1cc(O)c(C(=O)c2ccccc2)cc1Br|18|307.14300000000003|3.394300000000001|46.53|3|1|0.0714285714285714|3|2|2|18|0|0.884169873858412|0.5509076510989728|1.839958195222684|-0.0449213987960888|1|0|False|1|1
76782|5-methyl-2-(2,4,4-trimethylpentan-2-yl)phenol|Cc1ccc(C(C)(C)CC(C)(C)C)c(O)c1|16|220.356|4.414420000000004|20.23|1|1|0.6|2|1|1|16|0|0.7821586523406744|0.1842366804166054|2.263536843078162|-0.1874072589404937|1|0|False|1|1
76785|N-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]cyclohexanamine;dihydrochloride|Clc1ccccc1CNCC1CCC(CNC2CCCCC2)CC1|24|348.9620000000003|5.158300000000004|24.06|2|2|0.7142857142857143|7|3|1|24|0|0.7108653584471658|0.3120450911006789|2.1397192611947844|-0.8397227500090082|0|0|False|1|1
76786|N-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]cyclohexanamine|Clc1ccccc1CNCC1CCC(CNC2CCCCC2)CC1|24|348.9620000000003|5.158300000000004|24.06|2|2|0.7142857142857143|7|3|1|24|0|0.7108653584471658|0.3120450911006789|2.1397192611947844|-0.8397227500090082|0|0|False|1|1
76793|3,4,5-trimethoxybenzohydrazide|COc1cc(C(=O)NN)cc(OC)c1OC|16|226.232|0.3158999999999996|82.81|5|2|0.3|4|1|1|16|0|0.4385269148817444|0.4748036123447753|1.8261445397490463|-0.5197364213218376|1|0|False|1|1
76798|2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2O)c1|31|442.7090000000003|8.676600000000002|40.46|3|2|0.5714285714285714|6|2|2|31|0|0.4698636505827644|0.6239901252253095|2.826337906686968|-0.3039545085254483|0|0|False|1|1
76806|3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid|O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21|28|376.3200000000001|3.3640000000000017|113.29|6|3|0.0476190476190476|1|5|3|28|0|0.5581508957619176|0.5924251725250187|3.0866773147056827|0.6003727223716357|1|0|False|1|1
76808|(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoic acid|CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)O|20|278.352|1.1718999999999995|92.42|3|3|0.4666666666666667|7|1|1|20|4|0.6978194133648539|0.3927720632545482|2.447881122439176|0.2240775022138249|1|0|False|1|1
76811|(2-phenylcyclobuten-1-yl)benzene|c1ccc(C2=C(c3ccccc3)CC2)cc1|16|206.28799999999995|4.391200000000003|0.0|0|0|0.125|2|3|2|16|0|0.6831861722229743|0.2566810996911762|1.6151786650698163|0.1238979330045562|1|0|False|1|1
76812|2,6-dioctylphenol|CCCCCCCCc1cccc(CCCCCCCC)c1O|23|318.5450000000001|7.198200000000007|20.23|1|1|0.7272727272727273|14|1|1|23|0|0.3595436838659708|0.175177008289185|1.9931006121346737|0.4312635087457696|0|0|False|1|1
76818|1-chloro-4-dimethoxyphosphorylsulfanylbenzene|COP(=O)(OC)Sc1ccc(Cl)cc1|14|252.659|3.833000000000002|35.53|4|0|0.25|4|1|1|14|0|0.7631265116757384|0.3530832512002986|2.7255243103884936|-0.6894527445150572|1|0|False|1|1
76820|1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene|Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1|19|280.745|5.115700000000004|0.0|0|0|0.25|5|2|2|19|0|0.6672870620901273|0.3239652874961908|1.9103976614732368|-0.5011086514371051|0|0|False|1|1
76821|(4-chloro-1-phenylbutyl)benzene|ClCCCC(c1ccccc1)c1ccccc1|17|244.765|4.837500000000004|0.0|0|0|0.25|5|2|2|17|0|0.6606968678499027|0.3116274824737033|1.718641966455941|-0.1199670778935882|1|0|False|1|1
76828|8-hydroxynaphthalene-1,3,6-trisulfonic acid|O=S(=O)(O)c1cc(O)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1|23|384.36500000000007|0.2855000000000002|183.34|7|4|0.0|3|2|2|23|0|0.5360503018648659|0.3360541613604986|2.65431213281738|-0.0461708427759782|1|0|False|1|1
76831|1,4-dihydroxy-2-(2-hydroxyethylsulfanyl)anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(O)c(SCCO)cc(O)c21|22|316.334|1.957600000000001|94.83|6|3|0.125|3|3|2|22|0|0.5049218729912288|0.6045898202789584|2.522156648485621|0.4925352483574682|1|0|True|1|1
76837|4-[(2-chloro-4,6-dinitrophenyl)diazenyl]naphthalen-1-amine|Nc1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12|26|371.7400000000001|5.307200000000004|137.02|7|1|0.0|4|3|3|26|0|0.2865020842427904|0.6596805159674618|2.689566027925199|-0.9961083457886192|0|0|True|1|1
76840|2-[2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide|CS(=O)(=O)c1ccc(-c2nc3ccccn3c2CC(N)=O)cc1|23|329.38100000000014|1.4326|94.53|5|1|0.125|4|3|3|23|0|0.7832048676390357|0.8204414270724245|2.265155638358449|-1.955759550807144|1|0|False|1|1
76842|9-(dimethylamino)benzo[a]phenoxazin-12-ium-2-one;chloride|CN(C)c1ccc2[nH+]c3c(ccc4ccc(=O)cc43)oc2c1|22|291.33000000000004|2.9795000000000007|47.59|3|0|0.1111111111111111|1|4|4|22|0|0.3999582535701625|0.3831815679838283|3.493237642901043|-0.2236667428866864|1|0|False|1|1
76843|9-(dimethylamino)benzo[a]phenoxazin-2-one|CN(C)c1ccc2nc3c(ccc4ccc(=O)cc43)oc2c1|22|290.322|3.5604000000000022|46.34|4|0|0.1111111111111111|1|4|4|22|0|0.3970489675560801|0.4430600402894279|2.471178302241702|-0.4814679750749816|1|0|False|1|1
76845|6-amino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one|Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21|26|347.3260000000001|3.248000000000001|102.01000000000002|6|3|0.05|0|5|3|26|0|0.4261222975509648|0.5669955658286342|3.146897425247884|0.5766486238837693|1|0|False|1|1
76846|3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc([N+](=O)[O-])cc21|28|377.3080000000001|3.5740000000000016|119.13000000000002|7|2|0.05|1|5|3|28|0|0.377840009617515|0.5744421849194318|3.160256477315225|0.117640303746775|1|0|False|1|1
76848|2-methyl-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)prop-2-enamide|C=C(C)C(=O)NC1=NN(c2ccccc2)C(=O)C1|18|243.266|1.4290999999999998|61.77|3|1|0.1538461538461538|2|2|1|18|0|0.7985694516587029|0.3508995924929801|2.483546810607299|-0.8846766510937112|1|0|True|1|1
76852|2,6-dibromobenzene-1,4-diol|Oc1cc(Br)c(O)c(Br)c1|10|267.904|2.6228|40.46|2|2|0.0|0|1|1|10|0|0.7098009115151623|0.2447391141404648|2.3960243962613124|0.63329799568609|1|0|False|1|1
76853|7-[amino-(naphthalen-1-ylamino)amino]-3-phenylchromen-2-one|NN(Nc1cccc2ccccc12)c1ccc2cc(-c3ccccc3)c(=O)oc2c1|30|393.44600000000014|5.320400000000003|71.5|5|2|0.0|4|5|5|30|0|0.2456009092221643|0.667901846911225|2.509378403367561|-0.43034496743334|0|0|False|1|1
76854|1-methyl-2-(trichloromethyl)benzene|Cc1ccccc1C(Cl)(Cl)Cl|11|209.503|3.821720000000002|0.0|0|0|0.25|0|1|1|11|0|0.5699613162123705|0.162380982641537|2.2058284530081043|-0.7469111764814453|1|0|False|1|1
76855|3-bromo-4-hydroxy-5-iodobenzonitrile|N#Cc1cc(Br)c(O)c(I)c1|11|323.915|2.63098|44.02|2|1|0.0|0|1|1|11|0|0.7458920940633652|0.2624231969321994|2.671102193061156|-1.0004993109004634|1|0|False|1|1
76857|3,5-dibromo-4-hydroxybenzoic acid|O=C(O)c1cc(Br)c(O)c(Br)c1|12|295.914|2.6154|57.53|2|2|0.0|1|1|1|12|0|0.8372111906498011|0.2868061319770916|2.080051238827192|0.3254842975864166|1|0|False|1|1
76859|3-(1,3-dioxoisoindol-2-yl)propanoic acid|O=C(O)CCN1C(=O)c2ccccc2C1=O|16|219.19600000000003|0.7573000000000001|74.68|3|1|0.1818181818181818|3|2|1|16|0|0.7612503670946251|0.3710946626918814|1.694524699124555|-0.6967704707040624|1|0|False|1|1
76860|12-methylbenzo[a]acridine|Cc1c2ccccc2nc2ccc3ccccc3c12|19|243.309|4.849620000000003|12.89|1|0|0.0555555555555555|0|4|4|19|0|0.3176072102873962|0.1765212575307966|1.815868174293748|-0.3491528734721158|1|0|False|1|1
76861|7-methylbenzo[c]acridine|Cc1c2ccccc2nc2c1ccc1ccccc12|19|243.309|4.849620000000003|12.89|1|0|0.0555555555555555|0|4|4|19|0|0.3176072102873962|0.1765212575307966|1.804682460008033|-0.3936327276115263|1|0|False|1|1
76862|3-methyl-1H-benzo[j]aceanthrylen-2-one|Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(=O)C3|22|282.34200000000004|5.193420000000003|17.07|1|0|0.0952380952380952|0|5|4|22|0|0.3201065163730415|0.1956352880532929|2.375413982186757|0.3619664561932227|0|0|False|1|1
76863|11-phenylundecanoic acid|O=C(O)CCCCCCCCCCc1ccccc1|19|262.393|4.824600000000005|37.3|1|1|0.5882352941176471|11|1|1|19|0|0.5801604182936546|0.1940898478315694|1.565663768699343|0.2417760747760317|1|0|False|1|1
76864|4-hydroxy-3-(3-methylbutyl)naphthalene-1,2-dione|CC(C)CCC1=C(O)c2ccccc2C(=O)C1=O|18|244.29|3.157300000000001|54.37|3|1|0.3333333333333333|3|2|1|18|0|0.83079943484351|0.3784491308078643|2.312261579838069|0.716964699042428|1|0|True|1|1
76865|(2-ethyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone|CCc1oc2ccccc2c1C(=O)c1ccc(OC)cc1|21|280.3229999999999|4.234800000000004|39.44|3|0|0.1666666666666666|4|3|3|21|0|0.6711176484004739|0.5002781966917891|1.936273620432168|-0.0146059145141381|1|0|False|1|1
76869|[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine;dihydrochloride|NCC1CCC(CNCc2ccccc2Cl)CC1|18|266.81600000000003|3.194700000000002|38.05|2|2|0.6|5|2|1|18|0|0.8590226100164041|0.316415007660938|2.021042349068839|-1.0144712388973278|1|0|False|1|1
76870|[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine|NCC1CCC(CNCc2ccccc2Cl)CC1|18|266.81600000000003|3.194700000000002|38.05|2|2|0.6|5|2|1|18|0|0.8590226100164041|0.316415007660938|2.021042349068839|-1.0144712388973278|1|0|False|1|1
76879|17-methyl-17H-cyclopenta[a]phenanthrene|CC1C=Cc2c1ccc1c2ccc2ccccc21|18|230.31|5.123300000000004|0.0|0|0|0.1111111111111111|0|4|3|18|2|0.4699030936651303|0.2582298590439057|2.722614287912725|0.7039346647991556|0|0|False|1|1
76882|4-phenyldithiole-3-thione|S=c1sscc1-c1ccccc1|12|210.34800000000004|4.206090000000002|0.0|3|0|0.0|1|2|2|12|0|0.5017614906049925|0.3914263912802994|2.7723604625067395|-0.303198443935175|1|0|False|1|1
76885|2,4,6-tribromobenzene-1,3,5-triol|Oc1c(Br)c(O)c(Br)c(O)c1Br|12|362.799|3.0909|60.69|3|3|0.0|0|1|1|12|0|0.6643679427993731|0.3306305940851474|2.8420447420181443|0.389283312401925|1|0|False|1|1
76892|2-[2-amino-5-[4-amino-3-(carboxymethoxy)phenyl]phenoxy]acetic acid|Nc1ccc(-c2ccc(N)c(OCC(=O)O)c2)cc1OCC(=O)O|24|332.31200000000007|1.4448|145.1|6|4|0.125|7|2|2|24|0|0.557271434785392|0.4560532383621121|2.161706929864144|-0.2575163951310166|0|0|False|1|1
76894|1,3-bis(2-methylbutan-2-yl)benzene|CCC(C)(C)c1cccc(C(C)(C)CC)c1|16|218.384|5.061800000000005|0.0|0|0|0.625|4|1|1|16|0|0.6622125009661661|0.209504000890897|2.1079924313922884|-0.6580781473908687|0|0|False|1|1
76895|1,2-bis(2-methylbutan-2-yl)benzene|CCC(C)(C)c1ccccc1C(C)(C)CC|16|218.384|5.061800000000005|0.0|0|0|0.625|4|1|1|16|0|0.6622125009661661|0.209504000890897|2.313752870952728|-0.4389966262703687|0|0|False|1|1
76898|4-[7-(4-hydroxyphenyl)heptyl]phenol|Oc1ccc(CCCCCCCc2ccc(O)cc2)cc1|21|284.399|4.833500000000005|40.46|2|2|0.3684210526315789|8|2|2|21|0|0.6813126057778562|0.4524324901306502|1.5776790650433965|0.3193095705822143|1|0|False|1|1
76899|1,4-bis(2-methylbutan-2-yl)benzene|CCC(C)(C)c1ccc(C(C)(C)CC)cc1|16|218.384|5.061800000000004|0.0|0|0|0.625|4|1|1|16|0|0.6622125009661662|0.209504000890897|2.0203822464289143|-0.5286794007131187|0|0|False|1|1
76902|3-[3-(hydrazinesulfonyl)phenyl]sulfonylbenzenesulfonohydrazide|NNS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NN)c2)c1|25|406.4670000000001|-1.1765999999999983|178.51999999999998|8|4|0.0|6|2|2|25|0|0.3418388922928965|0.3216699757481353|2.49409083412125|-0.94008812739638|0|0|False|1|1
76903|1,6-diphenylhexane-1,6-dione|O=C(CCCCC(=O)c1ccccc1)c1ccccc1|20|266.34000000000003|4.312600000000003|34.14|2|0|0.2222222222222222|7|2|2|20|0|0.552412435348634|0.3636175255236297|1.5045254775263164|-0.15342874293165|1|0|False|1|1
76910|1,2-bis(phenylsulfanyl)benzene|c1ccc(Sc2ccccc2Sc2ccccc2)cc1|20|294.444|5.989000000000003|0.0|2|0|0.0|4|3|3|20|0|0.5794575269635663|0.4684782799787191|1.6633451298478974|-0.6191380053261548|0|0|False|1|1
76911|1,3-diphenoxybenzene|c1ccc(Oc2cccc(Oc3ccccc3)c2)cc1|20|262.308|5.271200000000004|18.46|2|0|0.0|4|3|3|20|0|0.6371982119299598|0.3356131013630729|1.285646413712369|-0.3392583882092549|0|0|False|1|1
76912|5-methoxyfuro[3,2-g]chromen-7-one|COc1cc(=O)oc2cc3occc3cc12|16|216.192|2.5478000000000005|52.58|4|0|0.0833333333333333|1|3|3|16|0|0.5863590335117103|0.4729187073304869|2.3860842613015087|0.9771976742180816|1|0|False|1|1
76916|N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)acetamide|CC(=O)Nc1cc(C(C)C)c(O)cc1C|15|207.273|2.782420000000001|49.33|2|2|0.4166666666666667|2|1|1|15|0|0.7324739522682034|0.2715200996738238|2.007353237147113|-0.4875415167958599|1|0|False|1|1
76924|3-(2-bromoethyl)-1H-indole|BrCCc1c[nH]c2ccccc12|12|224.10100000000003|3.1053000000000006|15.79|0|1|0.2|2|2|2|12|0|0.7540998585378617|0.2218613280476365|1.979339803166079|-0.2468620480686274|1|0|False|1|1
76927|4,6,7-trichloro-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Cl)cc(Cl)c(Cl)c2[nH]1|16|289.471|4.5419|28.68|1|1|0.125|0|2|2|16|0|0.7085729288594497|0.2700941017802451|2.8230078160076726|-1.0702584788138811|1|0|False|1|1
76929|1-bromo-4-(4-bromophenyl)sulfanylbenzene|Brc1ccc(Sc2ccc(Br)cc2)cc1|15|344.071|5.362800000000002|0.0|1|0|0.0|2|2|2|15|0|0.7065611174944788|0.3286712166304597|1.7433763365759205|-0.83352018578674|0|0|False|1|1
76930|N-(4-nitrophenyl)benzamide|O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1|18|242.234|2.847100000000001|72.24|3|1|0.0|3|2|2|18|0|0.6639821963536657|0.5552553895866565|1.3875231182996064|-1.6793038555284443|1|0|False|1|1
76936|3-methyl-4-[(3-methylphenyl)diazenyl]aniline|Cc1cccc(N=Nc2ccc(N)cc2C)c1|17|225.295|4.301040000000003|50.74|3|1|0.1428571428571428|2|2|2|17|0|0.6008050688597392|0.479237045501843|2.2663185049174785|-1.257296032798447|1|0|True|1|1
76943|1-methyl-4-(4-nitrophenoxy)benzene|Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1|17|229.235|3.695520000000002|52.370000000000005|3|0|0.0769230769230769|3|2|2|17|0|0.5952668502550055|0.4384921650801134|1.5017540818405557|-1.0774722127079293|1|0|False|1|1
76948|benzenesulfonylmethylsulfonylbenzene|O=S(=O)(CS(=O)(=O)c1ccccc1)c1ccccc1|19|296.369|1.8917|68.28|4|0|0.0769230769230769|4|2|2|19|0|0.8637544887683478|0.594654326504415|1.7915223427297755|-0.7485531213730525|1|0|False|1|1
76949|2-(benzenesulfonyl)-1-phenylethanone|O=C(CS(=O)(=O)c1ccccc1)c1ccccc1|18|260.314|2.3432000000000004|51.21|3|0|0.0714285714285714|4|2|2|18|0|0.792784853230134|0.4703514683091029|1.6185556974851265|-1.176860448085722|1|0|False|1|1
76952|2-(4-butoxyphenyl)acetamide|CCCCOc1ccc(CC(N)=O)cc1|15|207.273|1.8933|52.32|2|1|0.4166666666666667|6|1|1|15|0|0.7241210853713843|0.3163115012872017|1.5931561957269942|-0.73396404300722|1|0|False|1|1
76954|2-methyl-N-tritylpropan-1-amine|CC(C)CNC(c1ccccc1)(c1ccccc1)c1ccccc1|24|315.46000000000004|5.224100000000004|12.03|1|1|0.217391304347826|6|3|3|24|0|0.6146130628750947|0.3328296316943242|1.9176073566451384|-0.1924370595616416|0|0|False|1|1
76977|4-pyren-1-ylbutanoic acid|O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34|22|288.34600000000006|4.991300000000003|37.3|1|1|0.15|4|4|4|22|0|0.5369792670636462|0.3580359695464286|2.032260857186756|0.1860835926803727|1|0|False|1|1
76978|2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid|Cc1cccc(S(=O)(=O)O)c1Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O|29|409.4190000000002|3.4663200000000014|120.77|6|3|0.0476190476190476|3|4|3|29|0|0.34989745896877|0.6914440278255993|2.430487421521226|-0.1986739846848206|1|0|True|1|1
76979|1-amino-4-(cyclohexylamino)-9,10-dioxoanthracene-2-carboxamide|NC(=O)c1cc(NC2CCCCC2)c2c(c1N)C(=O)c1ccccc1C2=O|27|363.417|2.8877000000000006|115.28|5|3|0.2857142857142857|3|4|2|27|0|0.6189510891064683|0.655935912402843|2.3973089577894395|-0.281644887477748|1|0|True|1|1
76982|5-phenyldithiole-3-thione|S=c1cc(-c2ccccc2)ss1|12|210.348|4.2060900000000006|0.0|3|0|0.0|1|2|2|12|0|0.5017614906049925|0.3914263912802994|2.60227035261663|-0.4891407964352583|1|0|False|1|1
76986|3-(2-acetyl-3-methyl-1-benzofuran-5-yl)-2H-furan-5-one|CC(=O)c1oc2ccc(C3=CC(=O)OC3)cc2c1C|19|256.25699999999995|2.8840200000000014|56.510000000000005|4|0|0.2|2|3|2|19|0|0.6120373469450228|0.4913071405503343|2.686484937719003|0.7665680869291686|1|0|False|1|1
76987|2-(2-sulfanylbenzenecarboximidoyl)phenol|N=C(c1ccccc1O)c1ccccc1S|16|229.304|3.097070000000001|44.08|3|3|0.0|2|2|2|16|0|0.5374466466839826|0.4240160152210287|2.4053853984252545|-0.2205387245896937|1|0|False|1|1
76990|3-(4-fluorophenyl)pentanedioic acid|O=C(O)CC(CC(=O)O)c1ccc(F)cc1|16|226.203|1.8587|74.6|2|2|0.2727272727272727|5|1|1|16|0|0.8030633391101136|0.341320985367977|1.905251158711481|-0.2829623969834999|1|0|False|1|1
76992|2,4,6-trimethylbenzenesulfonic acid|Cc1cc(C)c(S(=O)(=O)O)c(C)c1|13|200.259|1.85856|54.370000000000005|2|1|0.3333333333333333|1|1|1|13|0|0.7038251986792231|0.2506738789502021|1.9868523374214124|-0.4964386465486768|1|0|False|1|1
76994|(2-hydroxy-4-octadecoxyphenyl)-phenylmethanone|CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1|34|466.7060000000001|9.2635|46.53|3|1|0.5806451612903226|20|2|2|34|0|0.1561406960327224|0.4678791631906402|2.136925148367073|-0.0753330094662793|0|0|False|1|1
76996|1,2-bis(4-methylphenyl)ethane-1,2-dione|Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1|18|238.28600000000003|3.369040000000002|34.14|2|0|0.125|3|2|2|18|0|0.6065562690847383|0.3235174157376748|1.5004677859221118|-0.3664547216266556|1|0|True|1|1
76997|2-tert-butylperoxypropan-2-ylbenzene|CC(C)(C)OOC(C)(C)c1ccccc1|15|208.301|3.6684000000000014|18.46|2|0|0.5384615384615384|3|1|1|15|0|0.5571074132276023|0.1934151818636876|2.2737973495731474|-0.0681760820751266|1|0|False|1|1
77003|4-nitro-N-phenylbenzamide|O=C(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1|18|242.234|2.847100000000001|72.24|3|1|0.0|3|2|2|18|0|0.6639821963536656|0.5552553895866565|1.3869149735032271|-1.6965522413635556|1|0|False|1|1
77004|1,4-dibromo-2-nitrobenzene|O=[N+]([O-])c1cc(Br)ccc1Br|11|280.903|3.119800000000001|43.14|2|0|0.0|1|1|1|11|0|0.585929482556658|0.2188381475228126|2.029447551151341|-1.5527324657839996|1|0|False|1|1
77014|1-bromo-4-methylsulfonylbenzene|CS(=O)(=O)c1ccc(Br)cc1|11|235.102|1.8526|34.14|2|0|0.1428571428571428|1|1|1|11|0|0.7439094980489942|0.1934907630354195|1.5454098853688478|-1.5315813674947092|1|0|False|1|1
77016|3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid|Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O|21|280.279|3.4666200000000025|67.50999999999999|3|1|0.0588235294117647|2|3|3|21|0|0.7801154788827902|0.5881976070305515|2.010631104134907|0.2549811019364571|1|0|False|1|1
77020|2,3-diphenyl-1H-indole|c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1|21|269.347|5.501900000000004|15.79|0|1|0.0|2|4|4|21|0|0.4941530400675105|0.2280317948360999|1.6635007632893135|-0.0839479591731476|0|0|False|1|1
77027|4-bromo-N-propylbenzenesulfonamide|CCCNS(=O)(=O)c1ccc(Br)cc1|14|278.171|2.1374000000000004|46.17|2|1|0.3333333333333333|4|1|1|14|0|0.916754237865502|0.3207239622022729|1.691209330631409|-1.7453782507022717|1|0|False|1|1
77052|1-(2-hydroxyphenyl)-3-phenylpropan-1-one|O=C(CCc1ccccc1)c1ccccc1O|17|226.275|3.207700000000002|37.3|2|1|0.1333333333333333|4|2|2|17|0|0.8126709900265646|0.4102835228790707|1.5400000198311368|0.1572116082076823|1|0|False|1|1
77053|7,8-dimethylbenzo[c]acridine|Cc1cccc2nc3c(ccc4ccccc43)c(C)c12|20|257.336|5.158040000000003|12.89|1|0|0.1052631578947368|0|4|4|20|0|0.3130929426158615|0.179170548290154|2.013297758256158|-0.3703219562938999|0|0|False|1|1
77055|1-(2-phenylethyl)piperidin-4-ol|OC1CCN(CCc2ccccc2)CC1|15|205.301|1.6858000000000002|23.47|2|1|0.5384615384615384|3|2|1|15|0|0.8113588997298696|0.2372748374069281|1.6227187831395824|-0.5669108510851468|1|0|False|1|1
77073|calcium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonate|CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1|38|559.6860000000001|3.467800000000003|140.88|8|1|0.2962962962962963|9|3|2|38|0|0.3637327239438372|0.4767821050282168|3.7929019116217|-0.3498162040269448|0|0|True|1|1
77074|[4-[[4-(diethylamino)phenyl]-(5-hydroxy-2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium|CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)cc1|38|561.7020000000002|4.153000000000003|135.21999999999997|6|3|0.2962962962962963|9|3|2|38|0|0.306957821501127|0.5713669266741387|3.3876585957143064|-0.2910402007899447|0|0|True|1|1
77082|4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride|Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21|23|358.26900000000006|3.2646000000000024|58.36000000000001|4|1|0.5|9|2|2|23|0|0.6993362755354798|0.6625469144883437|2.570441696050757|-1.092559868259161|1|0|False|1|1
77085|2-(2,2-dichloroacetyl)oxybenzoic acid|O=C(O)c1ccccc1OC(=O)C(Cl)Cl|15|249.049|2.0939|63.6|3|1|0.1111111111111111|3|1|1|15|0|0.5057303998768713|0.3871819427393779|2.0926446572654545|-0.1236108671980333|1|0|False|1|1
77088|N-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-1-cyclohexylmethanamine;dihydrochloride|Clc1ccccc1CNCC1CCC(CNCC2CCCCC2)CC1|25|362.98900000000026|5.405900000000005|24.06|2|2|0.7272727272727273|8|3|1|25|0|0.6459615936806248|0.3054442744734543|2.201532525157932|-0.7349170978609959|0|0|False|1|1
77089|N-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-1-cyclohexylmethanamine|Clc1ccccc1CNCC1CCC(CNCC2CCCCC2)CC1|25|362.98900000000026|5.405900000000005|24.06|2|2|0.7272727272727273|8|3|1|25|0|0.6459615936806248|0.3054442744734543|2.201532525157932|-0.7349170978609959|0|0|False|1|1
77090|(4-heptoxy-2-hydroxyphenyl)-phenylmethanone|CCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1|23|312.40900000000005|4.972400000000005|46.53|3|1|0.35|9|2|2|23|0|0.5248974855688447|0.5197683691758634|1.7850097030437624|-0.1113618400805869|1|0|False|1|1
77093|phenyl-(2,4,6-trihydroxyphenyl)methanone|O=C(c1ccccc1)c1c(O)cc(O)cc1O|17|230.219|2.0344|77.76|4|3|0.0|2|2|2|17|0|0.6896654663120725|0.5363949494438744|1.9362793477980027|0.5833990887168649|1|0|False|1|1
77095|1-methyl-2-phenylindole|Cn1c(-c2ccccc2)cc2ccccc21|16|207.276|3.8453000000000026|4.93|1|0|0.0666666666666666|1|3|3|16|0|0.5709498425793034|0.2918314721406411|1.6534816995709178|-0.5661575932292751|1|0|False|1|1
77096|1-benzyl-4-(propylamino)piperidine-4-carbonitrile|CCCNC1(C#N)CCN(Cc2ccccc2)CC1|19|257.381|2.5443800000000003|39.06|3|1|0.5625|5|2|1|19|0|0.8807894897884115|0.3795405599718075|2.231198034433609|-1.0271755206951|1|0|False|1|1
77097|phenylsulfanylmethylsulfanylbenzene|c1ccc(SCSc2ccccc2)cc1|15|232.373|4.528500000000003|0.0|2|0|0.0769230769230769|4|2|2|15|0|0.5609202220797851|0.3995898171266813|1.864148503419301|-0.5592639822450731|1|0|False|1|1
77098|2,2,4-trimethyl-6-phenyl-1H-quinoline|CC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21|19|249.35700000000003|4.961000000000004|12.03|1|1|0.2222222222222222|1|3|2|19|0|0.7527651674900554|0.2232463232640378|2.1370079178834924|-0.0901547519153736|1|0|False|1|1
77102|3-hydroxy-4-[(4-methyl-2-nitrophenyl)diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide|Cc1ccc(N=Nc2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccccc23)c([N+](=O)[O-])c1|35|471.42900000000026|6.337920000000006|160.33|8|2|0.0416666666666666|6|4|4|35|0|0.1894609681192885|0.5258788034917158|2.6753208131817914|-1.2354623119495118|0|1|True|1|1
77105|2-hydroxy-5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid|O=C(O)c1cc(N=Nc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)ccc1O|30|426.41000000000014|5.167900000000004|161.33999999999995|8|3|0.0|6|3|3|30|0|0.3637580105275518|0.5297040754772604|2.7115745821887405|-0.28579565375706|0|0|True|1|1
77108|4-N-(4-methoxyphenyl)benzene-1,4-diamine;hydrochloride|COc1ccc(Nc2ccc(N)cc2)cc1|16|214.268|3.021000000000001|47.28|3|2|0.0769230769230769|3|2|2|16|0|0.7719180891996749|0.5067782660328851|1.4768344285255903|-0.5648461630724125|1|0|True|1|1
77111|1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol|Oc1ccc(Cl)cc1N=Nc1c(O)ccc2ccccc12|21|298.72900000000004|5.319800000000003|65.18|4|2|0.0|2|3|3|21|0|0.6287529885491677|0.7043481436080071|2.374859774278322|-0.6545949906604858|0|0|True|1|1
77112|1-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]naphthalen-2-ol|Oc1ccc2ccccc2c1N=Nc1nc2ccc(Br)cc2s1|23|384.258|6.333000000000003|57.84|5|1|0.0|2|4|4|23|0|0.4105184962376655|0.6757755575639035|2.525973068036979|-1.0951808596984436|0|0|True|1|1
77113|N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphinothioyl]methanamine|CCOP(=S)(NC)Oc1ccc(SC)c(C)c1|17|291.37800000000004|3.576120000000002|30.49|4|1|0.4545454545454545|6|1|1|17|2|0.6392523474087956|0.4368107842092699|3.4624964086127594|-0.5855888009715825|1|0|False|1|1
77114|13H-naphtho[2,3-c]acridine-5,8,14-trione|O=C1c2ccccc2C(=O)c2c1ccc1c(=O)c3ccccc3[nH]c21|25|325.323|3.456700000000001|67.0|3|1|0.0|0|5|4|25|0|0.4434203429340195|0.487726582668133|2.170830082330488|0.47725805647888|1|0|True|1|1
77118|N-(9,10-dioxoanthracen-1-yl)benzamide|O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1|25|327.339|3.7143000000000015|63.24|3|1|0.0|2|4|3|25|0|0.6102323402294172|0.6135983420410771|1.7648608515612576|-0.4819647204170799|1|0|True|1|1
77123|2-(2-chlorophenyl)-1H-benzimidazole|Clc1ccccc1-c1nc2ccccc2[nH]1|16|228.682|3.883300000000002|28.68|1|1|0.0|1|3|3|16|0|0.6727924866518886|0.2900322377271321|1.7000283444154365|-1.3026343287660185|1|0|False|1|1
77125|2-N-(4,6-diamino-1,3,5-triazin-2-yl)-1,3,5-triazine-2,4,6-triamine|Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1|17|235.215|-1.871000000000001|193.45|11|5|0.0|2|2|2|17|0|0.3907725125809968|0.1190409249386809|2.508792287063919|-0.7747008088562706|0|0|False|1|1
77128|4-dimethoxyphosphinothioyloxy-3-methoxybenzonitrile|COc1cc(C#N)ccc1OP(=S)(OC)OC|17|273.25|2.46298|60.71000000000001|6|0|0.3|5|1|1|17|0|0.7679209656608745|0.4046512226083341|2.6921722674592843|-0.5464050155413883|1|0|False|1|1
77133|2-(trichloromethyl)-1H-benzimidazole|ClC(Cl)(Cl)c1nc2ccccc2[nH]1|13|235.50100000000003|3.389600000000001|28.68|1|1|0.125|0|2|2|13|0|0.6968026687352499|0.2540037825304865|2.438412826931902|-1.028340856874946|1|0|False|1|1
77134|6-chloro-2-(trichloromethyl)-1H-benzimidazole|Clc1ccc2nc(C(Cl)(Cl)Cl)[nH]c2c1|14|269.946|4.043|28.68|1|1|0.125|0|2|2|14|0|0.7186823335078115|0.2640952674837146|2.567510545206307|-1.352410369148936|1|0|False|1|1
77140|3-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2cc(Cl)ccc2CCc2ccc(Cl)cc21|23|349.305|5.181800000000004|6.48|2|0|0.3684210526315789|4|3|2|23|0|0.7502398629368474|0.2293061136162381|2.1865206013762|-0.9084735723462132|0|0|False|1|1
77141|3-(2,9-dichlorobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2cc(Cl)ccc2C=Cc2ccc(Cl)cc21|23|347.28900000000004|5.567000000000005|6.48|2|0|0.2631578947368421|4|3|2|23|0|0.713660389500691|0.228694336315097|2.446069950488628|-0.7094773079100392|0|0|False|1|1
77143|2-[N-(2-hydroxyethyl)-4-nitrosoanilino]ethanol|O=Nc1ccc(N(CCO)CCO)cc1|15|210.233|0.8755|73.13000000000001|5|2|0.4|6|1|1|15|0|0.6833275577085057|0.4895956298694791|2.5145616902324885|-0.8804677140816598|1|0|True|1|1
77146|disodium;4-(4-oxidophenyl)sulfonylphenolate|O=S(=O)(c1ccc([O-])cc1)c1ccc([O-])cc1|17|248.259|0.6666000000000001|80.26|4|0|0.0|2|2|2|17|0|0.7817530246864779|0.4860149852118118|3.201344134985643|-0.7847286615480589|1|0|False|1|1
77149|4-(4,5-dihydroxy-2-methylphenyl)-5-methylbenzene-1,2-diol|Cc1cc(O)c(O)cc1-c1cc(O)c(O)cc1C|18|246.262|2.7928400000000018|80.92|4|4|0.1428571428571428|1|2|2|18|0|0.5831316316435542|0.3982481576096984|2.171690886673023|0.4660051553796723|1|0|True|1|1
77150|4-(1,3-dioxoisoindol-2-yl)butanal|O=CCCCN1C(=O)c2ccccc2C1=O|16|217.224|1.2617|54.45|3|0|0.25|4|2|1|16|0|0.4331763277473641|0.3168990433368072|1.997653090732948|-0.083171669254125|1|0|False|1|1
77152|(4-fluorophenyl)-(2-hydroxy-4-methoxyphenyl)methanone|COc1ccc(C(=O)c2ccc(F)cc2)c(O)c1|18|246.237|2.770900000000001|46.53|3|1|0.0714285714285714|3|2|2|18|0|0.8468976063541319|0.5141133993742594|1.6408671182996066|-0.5246080274300998|1|0|False|1|1
77154|5-tert-butyl-3,3-dimethyl-1,2-dihydroindene|CC(C)(C)c1ccc2c(c1)C(C)(C)CC2|15|202.34099999999995|4.207900000000003|0.0|0|0|0.6|0|2|1|15|0|0.5909880863121979|0.1616027528017543|2.2467142726500704|0.1887959340436066|1|0|False|1|1
77156|1-methoxy-5-methyl-2,4-dinitrobenzene|COc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-]|15|212.161|1.82002|95.51|5|0|0.25|3|1|1|15|0|0.5619369410612096|0.373339246932209|2.067030160224036|-0.9535400376270332|1|0|False|1|1
77158|2-(5-bromo-1H-indol-3-yl)ethanamine|NCCc1c[nH]c2ccc(Br)cc12|13|239.116|2.4316000000000004|41.81|1|2|0.2|2|2|2|13|0|0.8297735561650441|0.3154246077812067|2.0791000410691165|-0.1712139958234769|1|0|False|1|1
77161|4-acetamido-N-[2-(diethylamino)ethyl]-2-methoxybenzamide|CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1OC|22|307.39400000000006|1.7251999999999994|70.67|4|2|0.5|8|1|1|22|0|0.7670752435813532|0.513291224533826|1.919257203340603|-1.693059604838114|1|0|False|1|1
77162|6-methyl-2-(2-pyridin-4-ylethyl)-4,5-dihydropyridazin-3-one|CC1=NN(CCc2ccncc2)C(=O)CC1|16|217.272|1.6224|45.56|3|0|0.4166666666666667|3|2|1|16|0|0.7719661004565241|0.289841659005552|2.531706669328265|-1.0394216175416249|1|0|False|1|1
77168|5-chloro-3-[(1,5-dihydroxynaphthalen-2-yl)diazenyl]-2-hydroxybenzenesulfonic acid|O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc3c(O)cccc3c2O)c1O|26|394.79200000000014|4.272100000000004|139.78|7|4|0.0|3|3|3|26|0|0.3859319911608736|0.4508619599779886|2.85600847104546|-0.4077833743090307|1|0|True|1|1
77176|2,6-dichloro-1,3-benzothiazole|Clc1ccc2nc(Cl)sc2c1|11|204.081|3.6031|12.89|2|0|0.0|0|2|2|11|0|0.6382750880408269|0.2078594858833234|2.149896614212862|-2.248656671045101|1|0|False|1|1
77177|2,4-dichloro-1,3-benzothiazole|Clc1nc2c(Cl)cccc2s1|11|204.081|3.6031|12.89|2|0|0.0|0|2|2|11|0|0.6382750880408269|0.2078594858833234|2.3058713040391634|-2.1866558648681003|1|0|False|1|1
77178|2-bromo-4-chloro-1,3-benzothiazole|Clc1cccc2sc(Br)nc12|11|248.532|3.7122|12.89|2|0|0.0|0|2|2|11|0|0.6924567023384176|0.2176431451897219|2.4703725447339533|-2.2712522298393725|1|0|False|1|1
77180|N-(2-aminophenyl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2ccccc2N)cc1|18|262.334|2.37802|72.19|3|2|0.0769230769230769|3|2|2|18|0|0.8340798461428579|0.5719418839791003|1.6348329644534552|-1.4580533567822225|1|0|False|1|1
77184|2-phenyl-1-piperidin-1-ylethanone|O=C(Cc1ccccc1)N1CCCCC1|15|203.28499999999988|2.2416|20.31|1|0|0.4615384615384615|2|2|1|15|0|0.7215457606081587|0.1499581997798978|1.4360726292934274|-1.0583108561818064|1|0|False|1|1
77186|1-N,3-N-bis(9,10-dioxoanthracen-1-yl)benzene-1,3-dicarboxamide|O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1cccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1|44|576.5640000000002|5.742000000000004|126.48|6|2|0.0|4|7|5|44|0|0.2751555542047192|0.5775690243277684|2.261415632611964|-0.3160002723344772|0|1|True|1|1
77189|4-tert-butyl-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl]-6-methylphenol|Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(C)c2O)c1O|25|340.50700000000006|5.900440000000007|40.46|2|2|0.4782608695652174|2|2|2|25|0|0.7142205182500562|0.4214211095053279|2.46220476659753|0.130365431408628|0|0|False|1|1
77206|2-chloro-N-(2,6-dichlorophenyl)acetamide|O=C(CCl)Nc1c(Cl)cccc1Cl|13|238.50100000000003|3.170700000000001|29.1|1|1|0.125|2|1|1|13|0|0.7879670969762875|0.2025102941418807|1.873886782975859|-1.5255440570043073|1|0|False|1|1
77214|4-phenyldiazenylnaphthalen-1-ol|Oc1ccc(N=Nc2ccccc2)c2ccccc12|19|248.28500000000005|4.960800000000003|44.95|3|1|0.0|2|3|3|19|0|0.639788018341975|0.5237372849580862|2.056469822645397|-0.3810640946207842|1|0|True|1|1
77215|3-hydroxy-N-(4-methylphenyl)naphthalene-2-carboxamide|Cc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1|21|277.32300000000004|4.106120000000002|49.33|2|2|0.0555555555555555|2|3|3|21|0|0.7403541560771236|0.457135340645972|1.6209182358167844|-0.9428941275475856|1|0|False|1|1
77218|2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanol|O=S(=O)(CCO)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1|24|364.854|2.720400000000001|69.97|5|1|0.2352941176470588|5|3|2|24|0|0.885148511157791|0.8162885356595386|2.38268642389952|-1.6159393761032914|1|0|False|1|1
77228|N-(4-butyl-2-nitrophenyl)acetamide|CCCCc1ccc(NC(C)=O)c([N+](=O)[O-])c1|17|236.271|2.8958000000000004|72.24|3|1|0.4166666666666667|5|1|1|17|0|0.6306788526506326|0.422239125172291|1.8463137390311903|-1.3160979710273413|1|0|False|1|1
77240|N-(9H-fluoren-2-yl)benzamide|O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1|22|285.346|4.510100000000003|29.1|1|1|0.05|2|4|3|22|0|0.5765732171262521|0.3326764555609728|1.6710073808553965|-0.9733282589054504|1|0|False|1|1
77243|2,3-dimethylphenanthrene|Cc1cc2ccc3ccccc3c2cc1C|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.6354391107998367|-0.1433609162601374|1|0|False|1|1
77244|2,5-dimethylphenanthrene|Cc1ccc2c(ccc3cccc(C)c32)c1|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.7448538265189004|-0.2762015848809499|1|0|False|1|1
77245|4,5-dimethylphenanthrene|Cc1cccc2ccc3cccc(C)c3c12|16|206.288|4.609840000000003|0.0|0|0|0.125|0|3|3|16|0|0.4710734601666233|0.2519931642621811|1.8855156994286|-0.1876748656044625|1|0|False|1|1
77250|2-benzhydrylpyridine|c1ccc(C(c2ccccc2)c2ccccn2)cc1|19|245.325|4.261800000000003|12.89|1|0|0.0555555555555555|3|3|3|19|0|0.6714732771796027|0.2413565157410061|1.7322610892735035|-0.6606965081604789|1|0|False|1|1
77251|3-benzhydrylpyridine|c1ccc(C(c2ccccc2)c2cccnc2)cc1|19|245.325|4.261800000000003|12.89|1|0|0.0555555555555555|3|3|3|19|0|0.6714732771796027|0.2413565157410061|1.703801170245164|-0.5553593881016895|1|0|False|1|1
77252|4-benzhydrylpyridine|c1ccc(C(c2ccccc2)c2ccncc2)cc1|19|245.325|4.261800000000003|12.89|1|0|0.0555555555555555|3|3|3|19|0|0.6714732771796027|0.2413565157410061|1.6854024057220194|-0.3665307153782685|1|0|False|1|1
77253|N-(4-chlorophenyl)-2-hydroxybenzamide|O=C(Nc1ccc(Cl)cc1)c1ccccc1O|17|247.681|3.2979000000000007|49.33|2|2|0.0|2|2|2|17|0|0.8555243849582215|0.4012680015240022|1.4102685049174788|-1.3357849089940588|1|0|False|1|1
77254|5-bromo-N-(4-chlorophenyl)-2-hydroxybenzamide|O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1O|18|326.577|4.060400000000001|49.33|2|2|0.0|2|2|2|18|0|0.8740756167471231|0.4374033792462064|1.6049474259919148|-1.447636048283778|1|0|False|1|1
77257|4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid|O=Nc1cc(S(=O)(=O)O)c2ccccc2c1O|17|253.235|2.190000000000001|104.03|5|2|0.0|2|2|2|17|0|0.6301534233079719|0.6093608899071629|2.48907628083721|-0.1391331680718646|1|0|False|1|1
77258|2,4,6-tripyridin-2-yl-1,3,5-triazine|c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1|24|312.336|3.0576000000000008|77.34|6|0|0.0|3|4|4|24|0|0.5783829995347298|0.552471857796487|2.053395215369555|-0.7097229822861708|1|0|False|1|1
77263|N-(2,4,6-trinitrophenyl)carbazol-9-amine|O=[N+]([O-])c1cc([N+](=O)[O-])c(Nn2c3ccccc3c3ccccc32)c([N+](=O)[O-])c1|29|393.31500000000017|4.394300000000002|146.38000000000002|8|1|0.0|5|4|4|29|0|0.3903796002427841|0.5201013423992032|2.614454665110969|-0.7928594430268205|0|0|False|1|1
77265|(3,4-dichlorophenyl)methyl-triphenylphosphanium;chloride|Clc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1Cl|28|422.31500000000005|6.487500000000005|0.0|0|0|0.04|5|4|4|28|0|0.3228033200665233|0.3557381685291685|2.284528854747609|-0.3281989397233608|0|0|False|1|1
77266|(3,4-dichlorophenyl)methyl-triphenylphosphanium|Clc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1Cl|28|422.31500000000005|6.487500000000005|0.0|0|0|0.04|5|4|4|28|0|0.3228033200665233|0.3557381685291685|2.284528854747609|-0.3281989397233608|0|0|False|1|1
77267|3-methoxybenzo[b]phenalen-7-one|COc1ccc2c3c(cccc13)C(=O)c1ccccc1-2|20|260.29200000000003|4.059800000000003|26.3|2|0|0.0555555555555555|1|4|3|20|0|0.5156167523496115|0.2958166115695451|1.83642269194316|0.13620759972802|1|0|False|1|1
77268|2-ethoxy-N,N-diethylbenzamide|CCOc1ccccc1C(=O)N(CC)CC|16|221.29999999999995|2.5673000000000004|29.54|2|0|0.4615384615384615|5|1|1|16|0|0.7644334472223054|0.2332207019815136|1.652290783040641|-1.6625188764145935|1|0|False|1|1
77271|2-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]ethanol|OCCN1CCN(CCCN2c3ccccc3CCc3ccccc32)CC1|27|365.5210000000002|2.923300000000001|29.950000000000003|4|1|0.4782608695652174|6|4|2|27|0|0.8525272166534669|0.6586439292352042|2.1213848079918662|-0.6817781083194853|1|0|False|1|1
77272|3-hydroxy-N-(4-methoxy-2-methylphenyl)naphthalene-2-carboxamide|COc1ccc(NC(=O)c2cc3ccccc3cc2O)c(C)c1|23|307.34900000000005|4.114720000000003|58.56|3|2|0.1052631578947368|3|3|3|23|0|0.7651341595090051|0.6496972134311791|1.7565378794827105|-0.9810743296480566|1|0|False|1|1
77273|3-(2,4-dichlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine|CN(C)CCCN1c2ccccc2Sc2c(Cl)cc(Cl)cc21|22|353.31800000000004|5.547800000000004|6.48|3|0|0.2941176470588235|4|3|2|22|0|0.7117450026726065|0.2818757474253457|2.4571923398170306|-1.3650743559064955|0|0|False|1|1
77274|4-(azepan-1-yl)-2,2-diphenylbutanamide|NC(=O)C(CCN1CCCCCC1)(c1ccccc1)c1ccccc1|25|336.47900000000004|3.724100000000002|46.330000000000005|2|1|0.4090909090909091|6|3|2|25|0|0.8736300171452268|0.5052321107148392|2.0943184648383912|-0.437251633749024|1|0|False|1|1
77276|N-(2-ethoxyphenyl)-2-hydroxydibenzofuran-3-carboxamide|CCOc1ccccc1NC(=O)c1cc2oc3ccccc3c2cc1O|26|347.37000000000006|4.942600000000003|71.7|4|2|0.0952380952380952|4|4|4|26|0|0.5482146823572169|0.7541637624271037|2.034569181771353|-0.7378106785330882|1|0|False|1|1
77277|3-hydroxy-N-[4-[4-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-methylphenyl]-2-methylphenyl]naphthalene-2-carboxamide|Cc1cc(-c2ccc(NC(=O)c3cc4ccccc4cc3O)c(C)c2)ccc1NC(=O)c1cc2ccccc2cc1O|42|552.6300000000003|8.192640000000003|98.66|4|4|0.0555555555555555|5|6|6|42|0|0.1732618842220509|0.3592491049478707|2.293991495516229|-0.5265048776349119|0|1|False|1|1
77278|3-amino-4-ethylbenzenesulfonic acid|CCc1ccc(S(=O)(=O)O)cc1N|13|201.247|1.0779|80.39|3|2|0.25|2|1|1|13|0|0.553852198399141|0.3441228672619866|2.0658361300993224|-0.5602150872725385|1|0|False|1|1
77279|4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide|Cc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1|21|325.41100000000006|1.9706400000000004|80.31|4|1|0.1428571428571428|4|2|2|21|0|0.9317536819631854|0.7355874742661854|1.789100821188267|-0.6425908170223713|1|0|False|1|1
77281|triphenylmethanethiol|SC(c1ccccc1)(c1ccccc1)c1ccccc1|20|276.404|4.908300000000004|0.0|1|1|0.0526315789473684|3|3|3|20|0|0.5098548907195163|0.4347966268673807|1.82995621881847|-0.196587271951255|1|0|False|1|1
77285|1-N-heptyl-4-N-phenylbenzene-1,4-diamine|CCCCCCCNc1ccc(Nc2ccccc2)cc1|21|282.43100000000004|5.812500000000004|24.06|2|2|0.3684210526315789|9|2|2|21|0|0.5668025354029834|0.3533200604209344|1.6237344392907307|-0.6250021210152333|0|0|True|1|1
77286|1,5-dichloro-2,4-dinitrobenzene|O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)cc1Cl|14|236.998|2.8098|86.28|4|0|0.0|2|1|1|14|0|0.5838856247896914|0.350760314258208|2.19214981646137|-1.2409606659035712|1|0|False|1|1
77295|piperidin-1-yl-(3,4,5-trimethoxyphenyl)methanone|COc1cc(C(=O)N2CCCCC2)cc(OC)c1OC|20|279.336|2.3385|48.0|4|0|0.5333333333333333|4|2|1|20|0|0.8484872633096276|0.3886087762855307|1.7370732129738542|-0.6465407957614498|1|0|False|1|1
77298|4-chloro-5-(dimethylamino)-2-phenylpyridazin-3-one|CN(C)c1cnn(-c2ccccc2)c(=O)c1Cl|17|249.701|1.9519|38.13|4|0|0.1666666666666666|2|2|2|17|0|0.8166451206364924|0.4372181914567496|2.1474891677652685|-1.797673320957224|1|0|False|1|1
77306|4-[(4-aminonaphthalen-1-yl)diazenyl]benzenesulfonic acid|Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)c2ccccc12|23|327.36500000000007|4.084100000000002|105.11|5|2|0.0|3|3|3|23|0|0.4292140409641806|0.791970408284282|2.3357033232696907|-0.7626655329318044|1|0|True|1|1
77308|2-[(3,4-dichlorophenyl)hydrazinylidene]propanedinitrile|N#CC(C#N)=NNc1ccc(Cl)c(Cl)c1|15|239.065|2.808460000000001|71.97|4|1|0.0|2|1|1|15|0|0.6365105153660474|0.4206943059653714|2.661538372087218|-1.4757750033762065|1|0|True|1|1
77309|3-methoxyxanthen-9-one|COc1ccc2c(=O)c3ccccc3oc2c1|17|226.231|2.954800000000001|39.44|3|0|0.0714285714285714|1|3|3|17|0|0.5986931971883012|0.3839482423299706|1.7152527670838855|0.1019384455957294|1|0|False|1|1
77319|N,N,2-trimethyl-4-phenyldiazenylaniline|Cc1cc(N=Nc2ccccc2)ccc1N(C)C|18|239.32200000000003|4.476420000000004|27.96|3|0|0.2|3|2|2|18|0|0.7257720205006495|0.3795096391281048|2.23100637621816|-1.2189446582127723|1|0|True|1|1
77320|2-[ethoxy(propan-2-yloxy)phosphinothioyl]oxyisoindole-1,3-dione|CCOP(=S)(OC(C)C)ON1C(=O)c2ccccc2C1=O|21|329.3140000000001|2.9002000000000017|65.07|6|0|0.3846153846153846|6|2|1|21|2|0.5905161623906334|0.4395544415670416|3.307377460582297|-0.2507038675890618|1|0|False|1|1
77321|2-(diethoxyphosphorylsulfanylmethyl)isoindole-1,3-dione|CCOP(=O)(OCC)SCN1C(=O)c2ccccc2C1=O|21|329.3140000000001|3.1544000000000016|72.91|6|0|0.3846153846153846|7|2|1|21|0|0.5650421595732057|0.4439372331623427|2.6908391111483496|-0.4294717175990856|1|0|False|1|1
77323|2-(dimethoxyphosphorylsulfanylmethyl)isoindole-1,3-dione|COP(=O)(OC)SCN1C(=O)c2ccccc2C1=O|19|301.26000000000005|2.374200000000001|72.91|6|0|0.2727272727272727|5|2|1|19|0|0.613872868228619|0.425377736316321|2.7982607778440443|-0.3875370817494104|1|0|False|1|1
77324|1-[methyl(propan-2-yloxy)phosphoryl]oxy-4-nitrobenzene|CC(C)OP(C)(=O)Oc1ccc([N+](=O)[O-])cc1|17|259.198|3.2215000000000016|78.67|5|0|0.4|5|1|1|17|2|0.4604843236061715|0.4385394478250603|2.943181960452222|-0.7435083083194881|1|0|False|1|1
77325|4,5,10-trihydroxy-7-methyl-1,1,8-tris(3-methylbut-2-enyl)anthracen-2-one|CC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C(=O)C=C3O|34|460.6140000000003|7.500120000000008|77.76|4|3|0.3666666666666666|6|3|2|34|0|0.3900446572249015|0.7643813268391936|3.683471202313127|2.101292142808012|0|0|False|1|1
77327|1,2-diphenyl-4-(2-phenylsulfanylethyl)pyrazolidine-3,5-dione|O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1|28|388.4920000000001|4.780000000000004|40.620000000000005|3|0|0.1304347826086956|6|4|3|28|0|0.4506842246858504|0.5783778708484079|2.399582403949717|-0.3399429911567|1|0|True|1|1
77329|26-azahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1(14),2(11),4,6,8,12,16(25),17,19,21,23-undecaene-3,10,15-trione|O=C1c2ccccc2C(=O)c2c1ccc1c(=O)c3c(ccc4ccccc43)[nH]c21|29|375.383|4.609900000000003|67.0|3|1|0.0|0|6|5|29|0|0.311388180187056|0.4213372835674867|2.344005580861884|0.481052770812024|1|0|True|1|1
77330|3-hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-carboxylic acid|O=C(O)c1cc2ccccc2c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O|31|438.41700000000014|4.764500000000004|156.84999999999997|7|4|0.0|4|4|4|31|0|0.2640200406427043|0.4112629230283012|2.7671974424217183|-0.0171454312558032|1|1|True|1|1
77333|1-prop-2-enoxy-4-[2-(4-prop-2-enoxyphenyl)propan-2-yl]benzene|C=CCOc1ccc(C(C)(C)c2ccc(OCC=C)cc2)cc1|23|308.421|5.142100000000005|18.46|2|0|0.238095238095238|8|2|2|23|0|0.6284530759055814|0.3199728757651356|2.158131725636556|-0.3065987783577347|0|0|False|1|1
77336|2,4-dichloro-5-chlorosulfonylbenzoic acid|O=C(O)c1cc(S(=O)(=O)Cl)c(Cl)cc1Cl|15|289.523|2.6191000000000004|71.44|3|1|0.0|2|1|1|15|0|0.8495625248328108|0.3814594812688626|2.164092632973956|-1.043266344498187|1|0|False|1|1
77338|4,6-dichloro-2-phenylpyrimidine|Clc1cc(Cl)nc(-c2ccccc2)n1|14|225.07800000000003|3.450400000000002|25.78|2|0|0.0|1|2|2|14|0|0.6942849630459385|0.2572016187403793|1.8904986626152152|-1.130666996262364|1|0|False|1|1
77339|6-chloro-4-nitro-1-oxidoquinolin-1-ium|O=[N+]([O-])c1cc[n+]([O-])c2ccc(Cl)cc12|15|224.603|2.0348|70.08|3|0|0.0|1|2|2|15|0|0.3220850214332801|0.3893560356729675|2.732484713550633|-0.89687398429814|1|0|True|1|1
77340|2-ethyl-4-nitro-1-oxidoquinolin-1-ium|CCc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-]|16|218.212|1.9438|70.08|3|0|0.1818181818181818|2|2|2|16|0|0.3344995604247984|0.414926858664998|2.844551622201479|-0.7117619263581|1|0|True|1|1
77344|N,N-bis(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine|CC(C)(C)N(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1|25|403.6230000000001|6.720900000000004|29.020000000000003|7|0|0.2222222222222222|4|4|4|25|0|0.352730668278646|0.4573004524048176|2.8202723900227955|-1.0249326401311565|0|0|False|1|1
77347|N-(3-hydroxyphenyl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2cccc(O)c2)cc1|18|263.31800000000004|2.5014200000000004|66.4|3|2|0.0769230769230769|3|2|2|18|0|0.8937400215908895|0.5693274678424682|1.6404101952226853|-1.290340511523211|1|0|False|1|1
77349|1,3-bis(9H-xanthen-9-yl)urea|O=C(NC1c2ccccc2Oc2ccccc21)NC1c2ccccc2Oc2ccccc21|32|420.4680000000001|6.076200000000004|59.59|3|2|0.074074074074074|2|6|4|32|0|0.4133804980546144|0.5873536668430479|2.36414525119638|-0.2496735370972187|0|1|False|1|1
77350|1,3-bis(3-hydroxyphenyl)urea|O=C(Nc1cccc(O)c1)Nc1cccc(O)c1|18|244.25|2.7418000000000005|81.59|3|4|0.0|2|2|2|18|0|0.6552368494047041|0.3670921028911878|1.7302072811955362|-0.6825982319634443|1|0|False|1|1
77355|3-(1-phenyltetrazol-5-yl)sulfanylpropanenitrile|N#CCCSc1nnnn1-c1ccccc1|16|231.284|1.66808|67.39|6|0|0.2|4|2|2|16|0|0.591097398528717|0.5345821932521354|2.1906064131552068|-3.1942256066483807|1|0|False|1|1
77357|1,4-bis(chloromethyl)-2,5-dimethoxybenzene|COc1cc(CCl)c(OC)cc1CCl|14|235.11|3.181400000000002|18.46|2|0|0.4|4|1|1|14|0|0.7459057015419045|0.2088919017960402|2.192301638323716|-0.0086592526855714|1|0|False|1|1
77358|4-[2-(4-carboxyphenoxy)ethoxy]benzoic acid|O=C(O)c1ccc(OCCOc2ccc(C(=O)O)cc2)cc1|22|302.282|2.540800000000001|93.06000000000002|4|2|0.125|7|2|2|22|0|0.7634261979384636|0.7459872356154138|1.588435515995689|-0.3404362893919999|1|0|False|1|1
77364|1-ethenoxy-4-[2-(4-ethenoxyphenyl)propan-2-yl]benzene|C=COc1ccc(C(C)(C)c2ccc(OC=C)cc2)cc1|21|280.367|5.057100000000005|18.46|2|0|0.1578947368421052|6|2|2|21|0|0.6887109178565896|0.3218431596497731|2.545684037642077|0.0692427443363381|0|0|False|1|1
77365|2-methyl-4,5-diphenyl-1,3-thiazole|Cc1nc(-c2ccccc2)c(-c2ccccc2)s1|18|251.354|4.785520000000003|12.89|2|0|0.0625|2|3|3|18|0|0.6380782443057916|0.2696715005892784|1.7046818991414074|-1.1292982213306613|1|0|False|1|1
77369|3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzothiazol-2-one|CCOP(=S)(OCC)SCn1c(=O)sc2ccccc21|20|349.439|4.051200000000003|40.46|7|0|0.4166666666666667|7|2|2|20|0|0.705410834967936|0.5072022807214205|3.0197685426441847|-1.0023655902596895|1|0|False|1|1
77374|4-amino-N-[2-(diethylamino)ethyl]-2-methoxybenzamide|CCN(CC)CCNC(=O)c1ccc(N)cc1OC|19|265.357|1.3489999999999998|67.59|4|2|0.5|7|1|1|19|0|0.7302696347169949|0.5018170643873456|1.9702847423410856|-1.3854293739050627|1|0|False|1|1
77380|1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)anthracene-9,10-dione|Nc1ccc(Sc2nc3ccccc3s2)c2c1C(=O)c1ccccc1C2=O|27|388.4730000000002|4.805100000000003|73.05|6|1|0.0|2|5|4|27|0|0.4396226261800268|0.6568271829985245|2.382365015092459|-0.8270701657628038|1|0|True|1|1
77387|phenyl-(2,4,6-trimethoxyphenyl)methanone|COc1cc(OC)c(C(=O)c2ccccc2)c(OC)c1|20|272.3|2.9434000000000013|44.760000000000005|4|0|0.1875|5|2|2|20|0|0.7849557747007339|0.5516940833680879|1.738183377809019|0.01173830193716|1|0|False|1|1
77388|(3-benzoylphenyl)-phenylmethanone|O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)c1|22|286.33|4.148600000000003|34.14|2|0|0.0|4|3|3|22|0|0.6751651074986541|0.3959821972516789|1.393947491097574|-0.2846411210203773|1|0|False|1|1
77389|4-hydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1cc(O)c2ccccc2c1|15|224.237|1.7921|74.60000000000001|3|2|0.0|1|2|2|15|0|0.7240300223513081|0.4700177730564496|1.955323737940878|-0.06580548769502|1|0|False|1|1
77390|4-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline|COc1ccc2nc(N=Nc3ccc(N(C)C)cc3)sc2c1|22|312.398|4.786300000000003|50.080000000000005|6|0|0.1875|4|3|3|22|0|0.6509792614891196|0.619827865373141|2.391716763780164|-1.6910794478250408|1|0|True|1|1
77391|2-[4-(2-hydroxy-3,5-dimethylphenyl)butyl]-4,6-dimethylphenol|Cc1cc(C)c(O)c(CCCCc2cc(C)cc(C)c2O)c1|22|298.426|4.896880000000005|40.46|2|2|0.4|5|2|2|22|0|0.7709768919912736|0.4720489557049707|2.226646434109835|0.2352666464348954|1|0|False|1|1
77396|N-ethyl-N-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]morpholin-4-amine;dihydrochloride|CCN(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)N1CCOCC1|30|437.5310000000003|5.267300000000005|18.950000000000003|5|0|0.4545454545454545|6|4|2|30|0|0.6115017032188095|0.5455369843747655|2.849541116816903|-1.375338074014164|0|1|False|1|1
77397|N-ethyl-N-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]morpholin-4-amine|CCN(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)N1CCOCC1|30|437.5310000000003|5.267300000000005|18.950000000000003|5|0|0.4545454545454545|6|4|2|30|0|0.6115017032188095|0.5455369843747655|2.849541116816903|-1.375338074014164|0|1|False|1|1
77402|N,N-dimethyl-10-[3-(4-methylsulfonylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide|CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(S(C)(=O)=O)CC1)c1ccccc1S2|33|510.7070000000003|2.5069000000000017|81.24000000000001|7|0|0.4545454545454545|7|4|2|33|0|0.5661647790037161|0.607932417204834|2.534736363123871|-1.9431148669517817|0|0|False|1|1
77409|9-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one|COc1c2c(cc3ccc(=O)oc13)CCO2|16|218.2079999999999|1.7364999999999997|48.67|4|0|0.25|1|3|2|16|0|0.6838527976281318|0.4181336110348864|2.576176903441977|1.271122245878056|1|0|False|1|1
77412|4-octoxyphenol|CCCCCCCCOc1ccc(O)cc1|16|222.32800000000003|4.131500000000004|29.46|2|1|0.5714285714285714|8|1|1|16|0|0.6699869915717884|0.273178439107157|1.560155164311542|0.1253954874345875|1|0|False|1|1
77419|4-methyl-N-[2-(4-oxo-1,3-benzoxazin-2-yl)phenyl]benzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc(=O)c3ccccc3o2)cc1|28|392.43600000000015|3.9642200000000014|89.27|5|1|0.0476190476190476|4|4|4|28|0|0.5676915423404437|0.7951460348944235|2.0804188908165084|-1.3657663060090572|1|0|False|1|1
77420|2-[(2,5-dimethylphenyl)disulfanyl]-1,4-dimethylbenzene|Cc1ccc(C)c(SSc2cc(C)ccc2C)c1|18|274.454|5.719680000000004|0.0|2|0|0.25|3|2|2|18|0|0.6564788753054985|0.3960621683959636|2.279119425991915|-0.5916392268413833|0|0|False|1|1
77421|1,2,4-trichloro-5-[(2,4,5-trichlorophenyl)disulfanyl]benzene|Clc1cc(Cl)c(SSc2cc(Cl)c(Cl)cc2Cl)cc1Cl|20|425.0160000000002|8.406399999999998|0.0|2|0|0.0|3|2|2|20|0|0.3579063609744441|0.4343083476286701|2.4981358990786653|-0.4472564188971549|0|0|False|1|1
77423|4-[(2-hydroxy-4,5-dimethylphenyl)diazenyl]benzoic acid|Cc1cc(O)c(N=Nc2ccc(C(=O)O)cc2)cc1C|20|270.288|4.122640000000002|82.25|4|2|0.1333333333333333|3|2|2|20|0|0.8226816706419463|0.6774669286109392|2.2897935576291992|-0.50431260720359|1|0|True|1|1
77429|4,4-bis(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-1,2-diphenylpyrazolidine-3,5-dione|O=C1C(C2(C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)C(=O)N(c2ccccc2)N1c1ccccc1|57|752.7870000000001|6.190200000000006|121.86|6|0|0.0666666666666666|8|9|6|57|0|0.1711432805563999|0.3164930459971098|2.964441127946559|-0.0025027844584315|0|1|True|1|1
77430|2-[(2-amino-3-chlorophenyl)methyl]-6-chloroaniline|Nc1c(Cl)cccc1Cc1cccc(Cl)c1N|17|267.159|3.7486000000000015|52.04|2|2|0.0769230769230769|2|2|2|17|0|0.8139845118842203|0.4158234694424652|2.219103243051686|-0.4126604138291294|1|0|False|1|1
77431|2-[(4-amino-3-chlorophenyl)methyl]-6-chloroaniline|Nc1ccc(Cc2cccc(Cl)c2N)cc1Cl|17|267.159|3.7486000000000015|52.04|2|2|0.0769230769230769|2|2|2|17|0|0.8139845118842203|0.4158234694424652|2.115837449270998|-0.5895873621956|1|0|False|1|1
77435|3-tert-butyl-4-(2-tert-butyl-4-hydroxy-6-methylphenyl)sulfanyl-5-methylphenol|Cc1cc(O)cc(C(C)(C)C)c1Sc1c(C)cc(O)cc1C(C)(C)C|25|358.54700000000014|6.4608400000000055|40.46|3|2|0.4545454545454545|2|2|2|25|0|0.6468828904092668|0.523312401347541|2.9229366009170583|0.129939299551016|0|0|False|1|1
77438|4-acetamido-5-hydroxy-6-[(2,3,5-trichloro-6-hydroxyphenyl)diazenyl]naphthalene-1-sulfonic acid|CC(=O)Nc1ccc(S(=O)(=O)O)c2ccc(N=Nc3c(O)c(Cl)cc(Cl)c3Cl)c(O)c12|31|504.7350000000002|5.831700000000002|148.64999999999998|7|4|0.0555555555555555|4|3|3|31|0|0.1993756943933555|0.4801243313951184|3.08409703075717|-0.7587866155591388|0|0|True|1|1
77439|1-dimethoxyphosphorylsulfanyl-4-nitrobenzene|COP(=O)(OC)Sc1ccc([N+](=O)[O-])cc1|16|263.211|3.087800000000001|78.67|6|0|0.25|5|1|1|16|0|0.4611177487587795|0.4114439301632202|2.794531659605936|-0.892999580348425|1|0|False|1|1
77444|6-chloro-2-cyclohexyl-1,3-dioxoisoindole-5-sulfonamide|NS(=O)(=O)c1cc2c(cc1Cl)C(=O)N(C1CCCCC1)C2=O|22|342.80400000000026|1.9161000000000008|97.54|4|1|0.4285714285714285|2|3|1|22|0|0.8299529499278632|0.4550806395950021|2.325078741802141|-1.1398126206278594|1|0|False|1|1
77445|8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride|O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2|28|383.4670000000001|3.023100000000001|44.81|4|1|0.4090909090909091|6|4|2|28|0|0.7791989010413751|0.7405474555896147|2.73444588762705|-0.9826782779855002|1|0|False|1|1
77446|2-(2-fluorophenyl)-1-phenylethanone|O=C(Cc1ccccc1F)c1ccccc1|16|214.239|3.251100000000002|17.07|1|0|0.0714285714285714|3|2|2|16|0|0.716616931063066|0.2250374094028772|1.4698300806995022|-1.0681674312197746|1|0|False|1|1
77448|5-(chloromethyl)-1,2,3-trimethoxybenzene|COc1cc(CCl)cc(OC)c1OC|14|216.664|2.451200000000001|27.69|3|0|0.4|4|1|1|14|0|0.7240450689886837|0.2729302302113031|1.806044958161774|0.0731816114059571|1|0|False|1|1
77451|6-amino-5-[(2-chloro-4-nitrophenyl)diazenyl]-N-methylnaphthalene-1-sulfonamide|CNS(=O)(=O)c1cccc2c(N=Nc3ccc([N+](=O)[O-])cc3Cl)c(N)ccc12|28|419.85000000000014|4.307100000000002|140.05|7|2|0.0588235294117647|5|3|3|28|0|0.2741818043224421|0.7026624600441284|2.725415736470856|-1.524313204175925|1|0|True|1|1
77453|1,3-diethyl-1,3-bis(4-nitrophenyl)urea|CCN(C(=O)N(CC)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1|26|358.3540000000001|3.975800000000003|109.83|5|0|0.2352941176470588|6|2|2|26|0|0.5728458107558647|0.6622621855275472|2.356887777654343|-1.0461886522108002|1|0|False|1|1
77454|N-ethyl-2,4-dinitroaniline|CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|15|211.177|1.9348|98.31|5|1|0.25|4|1|1|15|0|0.6055430737610632|0.4674441256289071|2.017525811111609|-1.6904261530778533|1|0|False|1|1
77455|2-(benzotriazol-2-yl)-4,6-ditert-butylphenol|CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1|24|323.4400000000001|4.721100000000004|50.94|4|1|0.4|1|3|3|24|0|0.7046494181940082|0.633593844036227|2.397250792155699|-0.7293526199974417|1|0|False|1|1
77459|1-N,2-N-dimethyl-1-N,2-N-dinitrosobenzene-1,2-dicarboxamide|CN(N=O)C(=O)c1ccccc1C(=O)N(C)N=O|18|250.214|1.1934|99.48|6|0|0.2|4|1|1|18|0|0.5914047370172995|0.3757051534545812|2.867394272145761|-0.4486083692352055|1|0|False|1|1
77461|1-iodo-2,3,4,5,6-pentamethylbenzene|Cc1c(C)c(C)c(I)c(C)c1C|12|274.14500000000004|3.833300000000003|0.0|0|0|0.4545454545454545|0|1|1|12|0|0.6305669266534204|0.1741622663050413|2.3703020220889464|-0.353596797803975|1|0|False|1|1
77470|2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol|CC(C)(C)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1|25|357.88500000000016|5.374500000000006|50.94|4|1|0.4|1|3|3|25|0|0.6361175338732267|0.6543226098485756|2.492278101848284|-1.057290245331104|0|0|False|1|1
77479|6-amino-5-[(2-chloro-4-nitrophenyl)diazenyl]naphthalene-1-sulfonamide|Nc1ccc2c(S(N)(=O)=O)cccc2c1N=Nc1ccc([N+](=O)[O-])cc1Cl|27|405.8230000000002|4.046400000000002|154.04000000000002|7|2|0.0|4|3|3|27|0|0.2897296402959938|0.6525381294888332|2.716066918178978|-1.4229388907127447|1|0|True|1|1
77492|1,2,4,5-tetrafluoro-3-(2,3,5,6-tetrafluorophenyl)benzene|Fc1cc(F)c(F)c(-c2c(F)c(F)cc(F)c2F)c1F|20|298.132|4.4664|0.0|0|0|0.0|1|2|2|20|0|0.5381853816065292|0.2636235745778414|2.230240067695457|-0.4589937983989549|1|0|False|1|1
77498|4-fluoro-3-nitrobenzenesulfonic acid|O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1F|14|221.165|0.9806|97.51|4|1|0.0|2|1|1|14|0|0.4556763114449453|0.3932945384571731|2.0234075087690613|-1.8811107315305715|1|0|False|1|1
77506|1-(6-methoxynaphthalen-2-yl)ethanone|COc1ccc2cc(C(C)=O)ccc2c1|15|200.237|3.051000000000002|26.3|2|0|0.1538461538461538|2|2|2|15|0|0.6962772978364566|0.2701609993350975|1.524360591331389|-0.3001854008712999|1|0|False|1|1
77509|2,6-ditert-butylnaphthalene|CC(C)(C)c1ccc2cc(C(C)(C)C)ccc2c1|18|240.39|5.4348000000000045|0.0|0|0|0.4444444444444444|0|2|2|18|0|0.5753216061955179|0.2372946391861041|1.793348324383647|-0.4012948802588555|0|0|False|1|1
77510|1,2,4,5-tetrafluoro-3-nitro-6-(2,3,5,6-tetrafluoro-4-nitrophenyl)benzene|O=[N+]([O-])c1c(F)c(F)c(-c2c(F)c(F)c([N+](=O)[O-])c(F)c2F)c(F)c1F|26|388.126|4.2828|86.28|4|0|0.0|3|2|2|26|0|0.3399546817969621|0.6269768740184521|2.8331075579772182|-0.4174207372130308|1|0|False|1|1
77514|7-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one|COc1c2c(c3c4c(nccc14)C(=O)c1ccccc1-3)OCO2|23|305.2890000000001|3.183500000000003|57.650000000000006|5|0|0.1111111111111111|1|5|3|23|0|0.5403712067400621|0.5532560455021925|2.6902979819290582|1.2649056755554955|1|0|False|1|1
77516|2-(bromomethyl)-1-methoxy-4-nitrobenzene|COc1ccc([N+](=O)[O-])cc1CBr|13|246.06|2.4983000000000004|52.370000000000005|3|0|0.25|3|1|1|13|0|0.4673485297484865|0.3130725533612971|1.987247222536297|-1.159715025096069|1|0|False|1|1
77517|1,3-bis(1,1,2,2-tetrafluoroethoxy)benzene|FC(F)C(F)(F)Oc1cccc(OC(F)(F)C(F)F)c1|20|310.14|4.160000000000001|18.46|2|0|0.4|6|1|1|20|0|0.7346107182979708|0.235186685616268|2.6913001149180644|-0.687218948302205|1|0|False|1|1
77519|2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid|O=C(O)CNC(=O)CN1C(=O)c2ccccc2C1=O|19|262.221|-0.5166000000000004|103.78|4|2|0.1666666666666666|4|2|1|19|0|0.7106601123569408|0.4526012360039829|1.82482290802156|-1.023966303171526|1|0|False|1|1
77520|3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid|Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O|17|255.632|3.140720000000001|63.33|3|1|0.0909090909090909|2|2|2|17|0|0.8953461465631707|0.5154742475673743|2.1574639062552734|-1.7064439920360648|1|0|False|1|1
77521|3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid|Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O|17|272.087|3.655020000000001|63.33|3|1|0.0909090909090909|2|2|2|17|0|0.9056516478356916|0.525898390257314|2.148439825987712|-1.1562270585337115|1|0|False|1|1
77524|1,10-dihydro-1,10-phenanthroline-4,7-dione|O=c1cc[nH]c2c1ccc1c(=O)cc[nH]c12|16|212.208|1.3695999999999997|65.72|2|2|0.0|0|3|3|16|0|0.5525379505737913|0.3923037240991401|2.747426736217898|0.088297355875375|1|0|False|1|1
77525|10-[3-(dimethylamino)propyl]phenothiazin-2-ol|CN(C)CCCN1c2ccccc2Sc2ccc(O)cc21|21|300.4270000000001|3.9466000000000014|26.71|4|1|0.2941176470588235|4|3|2|21|0|0.92476619619011|0.5850645512329982|2.243475928124477|-0.8273158664195664|1|0|False|1|1
77526|2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-ol|CN(C)CCCN1c2ccccc2Sc2ccc(Cl)c(O)c21|22|334.8720000000001|4.600000000000004|26.71|4|1|0.2941176470588235|4|3|2|22|0|0.8835829998969496|0.6065251285300944|2.519466533365417|-1.1568812579765408|1|0|False|1|1
77529|2-iodobenzamide|NC(=O)c1ccccc1I|10|247.035|1.3901|43.09|1|1|0.0|1|1|1|10|0|0.7484333820110998|0.2054290435674996|1.8768744948806424|-1.15744207323975|1|0|False|1|1
77533|4-phenylbenzene-1,2,3-triol|Oc1ccc(-c2ccccc2)c(O)c1O|15|202.209|2.4704000000000006|60.69|3|3|0.0|1|2|2|15|0|0.6223484053495121|0.4113569600372067|1.801197953968753|0.7318228303221267|1|0|True|1|1
77538|2-(4-methylphenyl)sulfonylacetic acid|Cc1ccc(S(=O)(=O)CC(=O)O)cc1|14|214.242|0.8533200000000001|71.44|3|1|0.2222222222222222|3|1|1|14|0|0.8093630925365195|0.3693081578565019|1.774234847646401|-1.2509167980012|1|0|False|1|1
77550|3-chloro-1-(4-chlorophenyl)propan-1-one|O=C(CCCl)c1ccc(Cl)cc1|12|203.068|3.151600000000002|17.07|1|0|0.2222222222222222|3|1|1|12|0|0.54425389557409|0.157331077545498|1.7007807222469982|-0.901735729181825|1|0|False|1|1
77559|1,2,4-trichloro-5-(chloromethyl)benzene|ClCc1cc(Cl)c(Cl)cc1Cl|11|229.921|4.385600000000001|0.0|0|0|0.1428571428571428|1|1|1|11|0|0.4953280840652755|0.1730779201611073|2.105725535236221|-0.8920963324502273|1|0|False|1|1
77561|4-iodobenzamide|NC(=O)c1ccc(I)cc1|10|247.035|1.3901|43.09|1|1|0.0|1|1|1|10|0|0.7484333820110998|0.2054290435674996|1.7057873153934615|-1.6158499799791497|1|0|False|1|1
77564|4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol|CC(C)(c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1|25|348.39500000000004|1.3928999999999996|121.38|6|6|0.3684210526315789|6|2|2|25|0|0.4691779958134922|0.3187500284919308|2.747416457246331|0.2914184543569479|0|0|False|1|1
77567|1-(iodomethyl)-3-nitrobenzene|O=[N+]([O-])c1cccc(CI)c1|11|263.034|2.5298000000000007|43.14|2|0|0.1428571428571428|2|1|1|11|0|0.3558867288544893|0.2297377105529667|2.1583095670664605|-1.5282425769455457|1|0|False|1|1
77568|1-(bromomethyl)-3-nitrobenzene|O=[N+]([O-])c1cccc(CBr)c1|11|216.034|2.4897|43.14|2|0|0.1428571428571428|2|1|1|11|0|0.4325861423804816|0.2182375506582514|1.9405926439895376|-1.6179371701832723|1|0|False|1|1
77569|1-(bromomethyl)-2-nitrobenzene|O=[N+]([O-])c1ccccc1CBr|11|216.034|2.489700000000001|43.14|2|0|0.1428571428571428|2|1|1|11|0|0.4325861423804815|0.2182375506582514|1.9944172593741527|-1.4111907746934909|1|0|False|1|1
77576|3-methyl-4-[(4-methylphenyl)diazenyl]aniline|Cc1ccc(N=Nc2ccc(N)cc2C)cc1|17|225.295|4.301040000000003|50.74|3|1|0.1428571428571428|2|2|2|17|0|0.6008050688597392|0.479237045501843|2.1806598510713258|-1.109196105357035|1|0|True|1|1
77581|4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one|O=C1c2ccccc2CCc2cccnc21|16|209.248|2.4112|29.96|2|0|0.1428571428571428|0|3|2|16|0|0.6665533174899706|0.2493483367813276|2.0442820269031614|-0.2083480704210625|1|0|False|1|1
77582|5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one|O=C1c2ccccc2CCc2ccncc21|16|209.248|2.411200000000001|29.96|2|0|0.1428571428571428|0|3|2|16|0|0.6665533174899706|0.2493483367813276|2.075424089096286|-0.1827003820024375|1|0|False|1|1
77587|2-ethoxy-5-[3-(octadecanoylamino)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid|CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(OCC)c(S(=O)(=O)O)c2)C(=O)C1|39|565.7770000000002|6.759900000000007|125.37|6|2|0.6896551724137931|20|2|1|39|0|0.1328832316694154|0.3905746127336835|2.7583733564249435|-0.7109229651953975|0|0|True|1|1
77595|1-bromo-4-tert-butylbenzene|CC(C)(C)c1ccc(Br)cc1|11|213.118|3.7466000000000026|0.0|0|0|0.4|0|1|1|11|0|0.6152270441721338|0.1630041305355151|1.5227451638834353|-1.074809682863082|1|0|False|1|1
77604|4-(4-chlorophenyl)-4-oxobutanoic acid|O=C(O)CCC(=O)c1ccc(Cl)cc1|14|212.632|2.387500000000001|54.37|2|1|0.2|4|1|1|14|0|0.780086811213442|0.3125258639658873|1.5130020431820164|-0.5955306596470714|1|0|False|1|1
77606|2-[benzyl(carboxymethyl)amino]acetic acid|O=C(O)CN(CC(=O)O)Cc1ccccc1|16|223.228|0.6577999999999995|77.84|3|2|0.2727272727272727|6|1|1|16|0|0.7402553309184472|0.4104654543749537|1.7481816921315474|-0.8260090029630626|1|0|False|1|1
77607|1-hydroxy-4-[4-(2-oxopyrrolidin-1-yl)anilino]anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Nc3ccc(N4CCCC4=O)cc3)ccc(O)c21|30|398.4180000000002|4.038000000000003|86.71000000000001|5|2|0.125|3|5|3|30|0|0.508857767290358|0.8687031146036006|2.271372422720301|-0.4670858284192365|1|0|True|1|1
77608|2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one|O=C1C(=C2Sc3ccc4ccccc4c3C2=O)Sc2ccc3ccccc3c21|28|396.4920000000001|6.481600000000003|34.14|4|0|0.0|0|6|4|28|0|0.3185566208250169|0.4320058149664948|2.6442907684436694|-0.2055487255560821|0|0|True|1|1
77616|2-bromobenzamide|NC(=O)c1ccccc1Br|10|200.035|1.548|43.09|1|1|0.0|1|1|1|10|0|0.7335677023431018|0.1961060715847117|1.6241668025729492|-0.98734852092645|1|0|False|1|1
77620|1-(4-methylphenyl)sulfonyl-4-phenylpiperazine|Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1|22|316.4260000000001|2.5059200000000006|40.620000000000005|3|0|0.2941176470588235|3|3|2|22|0|0.8734297518220521|0.4475562496456024|1.6134486319120305|-1.9141863252829456|1|0|False|1|1
77621|1-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylpiperazine|Cc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1|23|334.41600000000005|2.645020000000001|40.620000000000005|3|0|0.2941176470588235|3|3|2|23|0|0.8663534194340411|0.4564667278629874|1.7005610747489823|-2.1550562021818176|1|0|False|1|1
77624|1-benzylcycloheptan-1-ol|OC1(Cc2ccccc2)CCCCCC1|15|204.31299999999987|3.314400000000002|20.23|1|1|0.5714285714285714|2|2|1|15|0|0.7326773763166669|0.1806579634616078|1.8562593425801417|0.4739169266803866|1|0|False|1|1
77625|2-(2,3,6-trichlorophenoxy)acetic acid|O=C(O)COc1c(Cl)ccc(Cl)c1Cl|14|255.484|3.1102000000000007|46.53|2|1|0.125|3|1|1|14|0|0.8442550207983773|0.3003569667628127|2.0393550139665653|-0.8865009407479285|1|0|False|1|1
77626|1-(quinolin-8-yldiazenyl)naphthalen-2-ol|Oc1ccc2ccccc2c1N=Nc1cccc2cccnc12|23|299.333|5.509000000000003|57.84|4|1|0.0|2|4|4|23|0|0.4960839101015594|0.6044154154145405|2.3578798182227025|-0.5547956789852696|0|0|True|1|1
77630|1,3,5-tripropyl-1,3,5-triazinane-2,4,6-trione|CCCn1c(=O)n(CCC)c(=O)n(CCC)c1=O|18|255.318|0.401699999999999|66.0|6|0|0.75|6|1|1|18|0|0.7387926286514903|0.3896964970583868|2.081829348211484|-0.5037301467734223|1|0|False|1|1
77633|N-(furan-2-ylmethyl)-1-[4-[(furan-2-ylmethylamino)methyl]cyclohexyl]methanamine;dihydrochloride|c1coc(CNCC2CCC(CNCc3ccco3)CC2)c1|22|302.4180000000001|3.5584000000000024|50.34|4|2|0.5555555555555556|8|3|2|22|0|0.7826317297974738|0.6926949292890585|2.3252352452986464|-0.647231132413659|1|0|False|1|1
77634|N-(furan-2-ylmethyl)-1-[4-[(furan-2-ylmethylamino)methyl]cyclohexyl]methanamine|c1coc(CNCC2CCC(CNCc3ccco3)CC2)c1|22|302.4180000000001|3.5584000000000024|50.34|4|2|0.5555555555555556|8|3|2|22|0|0.7826317297974738|0.6926949292890585|2.3252352452986464|-0.647231132413659|1|0|False|1|1
77635|N-(2-benzoyl-4-chlorophenyl)-2-chloroacetamide|O=C(CCl)Nc1ccc(Cl)cc1C(=O)c1ccccc1|20|308.164|3.748300000000001|46.17|2|1|0.0666666666666666|4|2|2|20|0|0.6904883617054762|0.4741282494900928|1.756074586600228|-1.4162844334000502|1|0|False|1|1
77636|methoxy(diphenyl)phosphane|COP(c1ccccc1)c1ccccc1|15|216.22|2.6807000000000007|9.23|1|0|0.0769230769230769|3|2|2|15|0|0.716603490321832|0.1938526831318879|2.3329572446780418|-0.0598770141729266|1|0|False|1|1
77641|3-chlorosulfonylbenzoic acid|O=C(O)c1cccc(S(=O)(=O)Cl)c1|13|220.633|1.3123|71.44|3|1|0.0|2|1|1|13|0|0.7632562783514248|0.3474423899366752|1.7769320577011332|-0.7633418869386077|1|0|False|1|1
77647|2-iodo-1,3,5-trimethylbenzene|Cc1cc(C)c(I)c(C)c1|10|246.091|3.2164600000000023|0.0|0|0|0.3333333333333333|0|1|1|10|0|0.61636230273665|0.1684765909398982|2.104813153657762|-0.6374616350150901|1|0|False|1|1
77649|1-N,2-N-bis(9,10-dioxoanthracen-1-yl)benzene-1,2-dicarboxamide|O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O|44|576.5640000000002|5.742000000000004|126.48|6|2|0.0|4|7|5|44|0|0.2751555542047192|0.5775690243277684|2.2411922608354047|-0.2815042908955226|0|1|True|1|1
77651|N-(2-chloro-5-nitrophenyl)acetamide|CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl|14|214.608|2.2066|72.24|3|1|0.125|2|1|1|14|0|0.6060017551883062|0.3509655207539756|1.7369849515965043|-2.3453517089364864|1|0|False|1|1
77652|1-methyl-2-[(2-methylphenyl)disulfanyl]benzene|Cc1ccccc1SSc1ccccc1C|16|246.4|5.102840000000003|0.0|2|0|0.1428571428571428|3|2|2|16|0|0.6907529586436183|0.3847281112634448|2.1644193783583656|-0.4964326093979936|0|0|False|1|1
77654|4-bromo-N-[2-(dimethylamino)phenyl]-3,5-dihydroxybenzamide|CN(C)c1ccccc1NC(=O)c1cc(O)c(Br)c(O)c1|21|351.2|3.178600000000002|72.80000000000001|4|3|0.1333333333333333|3|2|2|21|0|0.7942850984863542|0.6642853831635784|2.247563458488848|-0.9327664026656572|1|0|False|1|1
77655|4-bromo-N-[2-(diethylamino)phenyl]-3,5-dihydroxybenzamide|CCN(CC)c1ccccc1NC(=O)c1cc(O)c(Br)c(O)c1|23|379.254|3.958800000000004|72.80000000000001|4|3|0.2352941176470588|5|2|2|23|0|0.7355148127625429|0.7378745485273929|2.347922190556252|-1.0068165846775132|1|0|False|1|1
77661|8-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-ol|CN(C)CCCN1c2cc(Cl)ccc2Sc2cccc(O)c21|22|334.87200000000007|4.600000000000004|26.71|4|1|0.2941176470588235|4|3|2|22|0|0.8835829998969497|0.6065251285300944|2.4544164092959395|-1.1134525986604047|1|0|False|1|1
77663|N-(4-fluorophenyl)-2-hydroxy-3-nitrobenzamide|O=C(Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1O|20|276.223|2.691800000000001|92.47|4|2|0.0|3|2|2|20|0|0.6654602341971947|0.6688327409694844|1.8023510401466825|-1.7503770802562997|1|0|False|1|1
77665|(3,5-dimethylphenyl)-phenylmethanone|Cc1cc(C)cc(C(=O)c2ccccc2)c1|16|210.276|3.534440000000002|17.07|1|0|0.1333333333333333|2|2|2|16|0|0.6928341090210298|0.2078241991286608|1.5130284753483316|-0.4723029483477374|1|0|False|1|1
77668|4-[(5-carbamoyl-2-methylphenyl)diazenyl]-3-hydroxy-N-(4-methoxy-2-methylphenyl)naphthalene-2-carboxamide|COc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(N)=O)ccc3C)c2O)c(C)c1|35|468.51300000000026|5.937440000000006|126.37|6|3|0.1111111111111111|6|4|4|35|0|0.3027834730586597|0.6750987245008064|2.568186904233599|-0.9841791416228116|0|1|True|1|1
77669|1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione|Nc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O|34|444.44600000000025|4.068800000000002|120.32|6|2|0.0|1|6|4|34|0|0.3689876111462186|0.5959147803143999|2.2390897353983537|0.1660421228630676|1|1|True|1|1
77670|4-methylsulfonylbenzoic acid|CS(=O)(=O)c1ccc(C(=O)O)cc1|13|200.215|0.7883000000000002|71.44|3|1|0.125|2|1|1|13|0|0.7656022027829336|0.3366884650156017|1.4855886187871068|-0.9886637352519846|1|0|False|1|1
77672|8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione|O=C1OC(=O)c2ccc(Cl)c3cccc1c23|16|232.622|2.8038000000000007|43.370000000000005|3|0|0.0|0|3|2|16|0|0.5182053394173063|0.3448758069534917|2.215646936886793|-0.0806637171470499|1|0|False|1|1
77675|3-[2-(diethylamino)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid|CCN(CC)CCn1cnc2cc(C(=O)O)cnc21|19|262.313|1.4713|71.25|5|1|0.4615384615384615|6|2|2|19|0|0.853230579577615|0.7292554197103641|2.401110481986056|-1.5549488827170947|1|0|False|1|1
77677|3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)anilino]propanenitrile|N#CCCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1|27|382.81100000000015|5.297360000000004|118.68|7|0|0.2222222222222222|8|2|2|27|0|0.3483703801055959|0.5309973594831019|2.8131836541457123|-1.6654856754457783|0|0|True|1|1
77681|2-cyclohexyl-6-[(3-cyclohexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol|Cc1cc(Cc2cc(C)cc(C3CCCCC3)c2O)c(O)c(C2CCCCC2)c1|29|392.5830000000002|7.400840000000007|40.46|2|2|0.5555555555555556|4|4|2|29|0|0.5688113702920846|0.4935024398620434|2.537844346915108|0.3145146914773897|0|0|False|1|1
77688|(2-hydroxy-3-methylphenyl)-phenylmethanone|Cc1cccc(C(=O)c2ccccc2)c1O|16|212.248|2.931620000000002|37.3|2|1|0.0714285714285714|2|2|2|16|0|0.7769533037268398|0.3544918145048286|1.5784592445791006|-0.3424426657026749|1|0|False|1|1
77689|2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone|O=C(CBr)c1ccc(-c2ccc(C(=O)CBr)cc2)cc1|20|396.078|4.508800000000004|34.14|2|0|0.125|5|2|2|20|0|0.5509104713980566|0.4089045621392259|1.944169338837419|-0.2886617544394|1|0|False|1|1
77690|4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline|Cc1cc(Cc2cc(C)c(N)c(C)c2)cc(C)c1N|19|254.377|3.675480000000002|52.04|2|2|0.2941176470588235|2|2|2|19|0|0.8032456332322205|0.4103974407101338|2.270686399760425|-0.0854008023950842|1|0|True|1|1
77691|1,3,5-tritert-butyl-2-nitrobenzene|CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])c(C(C)(C)C)c1|21|291.435|5.487300000000007|43.14|2|0|0.6666666666666666|1|1|1|21|0|0.5071078771879832|0.2226781372111014|2.530114922207318|-0.5715281363547381|0|0|False|1|1
77695|1-methylbenzo[c]phenanthrene|Cc1cccc2ccc3ccc4ccccc4c3c12|19|242.321|5.454620000000004|0.0|0|0|0.0526315789473684|0|4|4|19|0|0.3593465920364741|0.2316690252613319|1.7881066358322109|-0.1939764205595894|0|0|False|1|1
77696|1,12-dimethylbenzo[c]phenanthrene|Cc1cccc2ccc3ccc4cccc(C)c4c3c12|20|256.348|5.763040000000004|0.0|0|0|0.1|0|4|4|20|0|0.3506276823536388|0.2349734129231123|1.9181257672775924|-0.10821719660137|0|0|False|1|1
77700|4-[chloromethyl(ethoxy)phosphinothioyl]oxy-3-methoxybenzonitrile|CCOP(=S)(CCl)Oc1ccc(C#N)cc1OC|18|305.72300000000007|3.487980000000003|51.48|5|0|0.3636363636363636|6|1|1|18|2|0.5946218888726987|0.4397235298553373|3.356156173520379|-0.6467793052459221|1|0|False|1|1
77705|2-nitro-4-phenylaniline|Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]|16|214.224|2.844000000000001|69.16|3|1|0.0|2|2|2|16|0|0.4744096606875154|0.497753603193881|1.6916038599637169|-1.096472059949794|1|0|False|1|1
77707|2-N-benzyl-1,3,5-triazine-2,4-diamine|Nc1ncnc(NCc2ccccc2)n1|15|201.23300000000003|1.0659|76.72|5|2|0.1|3|2|2|15|0|0.7762075034456848|0.6323264948227771|1.937778573349369|-1.2921163122164534|1|0|False|1|1
77718|2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid|CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2|33|487.2910000000003|5.828100000000004|99.13|6|1|0.125|4|4|3|33|0|0.2857763242524883|0.857375362253979|2.7153450183482466|0.0860319459187182|0|1|False|1|1
77724|5-amino-9,10-dioxoanthracene-1-sulfonic acid|Nc1cccc2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O|21|303.2950000000001|1.2909000000000002|114.53|5|2|0.0|1|3|2|21|0|0.5168796784263247|0.5761070235308162|2.2789772236710366|-0.0351951281525809|1|0|True|1|1
77725|1,4-diamino-9,10-dioxoanthracene-2-sulfonic acid|Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O|22|318.31000000000006|0.8730999999999999|140.54999999999998|6|3|0.0|1|3|2|22|0|0.4463419951499534|0.4590459901375462|2.37620914597424|0.0550988187105136|1|0|True|1|1
77728|2,6-ditert-butyl-4-chlorophenol|CC(C)(C)c1cc(Cl)cc(C(C)(C)C)c1O|16|240.774|4.6406000000000045|20.23|1|1|0.5714285714285714|0|1|1|16|0|0.700522107568592|0.1680068510877717|2.126705013809872|-0.2617481118746624|1|0|False|1|1
77729|2,6-dinitro-4-nonylphenol|CCCCCCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1|22|310.35|4.501700000000005|106.51000000000002|5|1|0.6|10|1|1|22|0|0.3886774202912914|0.411933738990433|2.2141572033406014|-0.0805519727426272|1|0|False|1|1
77730|2,6-dinitro-4-propan-2-ylphenol|CC(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1|16|226.188|2.332|106.51000000000002|5|1|0.3333333333333333|3|1|1|16|0|0.6281903957623058|0.4455269839745093|2.319390876849271|-0.4049657172068437|1|0|False|1|1
77733|4-ethyl-2,6-dinitrophenol|CCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1|15|212.161|1.7709999999999997|106.51000000000002|5|1|0.25|3|1|1|15|0|0.6063824744080847|0.4354480774304582|2.265878680934094|-0.5589238662093201|1|0|False|1|1
77737|1-(4,5-dimethoxy-2-nitrophenyl)ethanone|COc1cc(C(C)=O)c([N+](=O)[O-])cc1OC|16|225.2|1.8146|78.67|5|0|0.3|4|1|1|16|0|0.443273794322513|0.4061172582669972|1.903237486337343|-0.7261135135654814|1|0|False|1|1
77741|N-[2-methoxy-4-[3-methoxy-4-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide|COc1cc(-c2ccc(NC(=O)CC(C)=O)c(OC)c2)ccc1NC(=O)CC(C)=O|30|412.4420000000001|3.2060000000000013|110.79999999999998|6|2|0.2727272727272727|9|2|2|30|0|0.6120843042999498|0.6649283533520608|2.2093246893986045|-0.4845022206087166|1|0|False|1|1
77746|5-ethoxy-2-(4-nitrophenyl)-4H-pyrazol-3-one|CCOC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1|18|249.226|1.6815|85.03999999999999|5|0|0.2727272727272727|3|2|1|18|0|0.6021130874444509|0.3927271344019963|2.5843911182996067|-1.3644791977688222|1|0|False|1|1
77747|2-(4-aminophenyl)-5-ethoxy-4H-pyrazol-3-one|CCOC1=NN(c2ccc(N)cc2)C(=O)C1|16|219.244|1.3555|67.91999999999999|4|1|0.2727272727272727|2|2|1|16|0|0.7633464925778829|0.4018762600229867|2.63121001380987|-0.8388205025242812|1|0|True|1|1
77748|2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide|CC(=O)C(N=Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1|24|326.312|3.2748000000000017|114.03|6|1|0.125|6|2|2|24|2|0.379460044820637|0.707264167456658|2.8157441412698816|-0.9003068598124085|1|0|True|1|1
77751|7-amino-3-phenylchromen-2-one|Nc1ccc2cc(-c3ccccc3)c(=O)oc2c1|18|237.258|3.042200000000001|56.23|3|1|0.0|1|3|3|18|0|0.5224477992912346|0.5061715519838871|1.87953731948304|-0.0853229438829777|1|0|False|1|1
77753|dimethyl-[3-(methylcarbamoyloxy)phenyl]sulfanium|CNC(=O)Oc1cccc([S+](C)C)c1|14|212.294|1.6416000000000002|38.33|2|1|0.3|2|1|1|14|0|0.7568208564589304|0.2484956112001611|2.954995160590924|-0.0689885209369285|1|0|False|1|1
77762|6-bromo-2-methylbenzo[de]isoquinoline-1,3-dione|CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O|17|290.11600000000004|2.828100000000001|37.38|2|0|0.0769230769230769|0|3|2|17|0|0.6996002898632558|0.2880206014871643|2.0886754198110946|-0.6452764708575057|1|0|False|1|1
77767|1-[[4-[(9,10-dioxoanthracen-1-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione|O=C1c2ccccc2C(=O)c2c(Nc3nc(Nc4cccc5c4C(=O)c4ccccc4C5=O)nc(-c4ccccc4)n3)cccc21|46|599.6060000000002|6.576600000000005|131.01|9|2|0.0|5|8|6|46|0|0.225289989611039|0.313291981550847|2.545516277413004|-0.4115206322814783|0|1|True|1|1
77779|6-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(CCc2nc(N)nc(N)n2)n1|18|248.254|-1.8294|181.42|10|4|0.25|3|2|2|18|0|0.4815641066305518|0.1968853013093321|2.5246045141051336|-0.6454416539669221|0|0|False|1|1
77788|4-[3,3-bis(4-hydroxyphenyl)propyl]phenol|Oc1ccc(CCC(c2ccc(O)cc2)c2ccc(O)cc2)cc1|24|320.38800000000003|4.568100000000004|60.69|3|3|0.1428571428571428|5|3|3|24|0|0.6452274875338356|0.6489208690180348|1.938727268749707|0.2613378372184375|1|0|False|1|1
77789|3-methylidene-1-(4-nitrophenyl)pyrrolidine-2,5-dione|C=C1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O|17|232.195|1.4143|80.52000000000001|4|0|0.0909090909090909|2|2|1|17|0|0.3339424722099642|0.3438302217416866|2.3933572172920616|-0.9465027755077648|1|0|False|1|1
77790|2-amino-4-chlorobenzenesulfonamide|Nc1cc(Cl)ccc1S(N)(=O)=O|12|206.654|0.5696000000000003|86.18|3|2|0.0|1|1|1|12|0|0.6590254973271298|0.3169676856212657|2.043877045278806|-1.6867550463180585|1|0|False|1|1
77792|1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione|COc1ccc(C(=O)CC(=O)c2ccccc2O)cc1|20|270.284|2.8565000000000014|63.60000000000001|4|1|0.125|5|2|2|20|0|0.6699458236499465|0.7090012492739611|1.7629853008859424|-0.05954297982299|1|0|False|1|1
77793|2-(4-methoxyphenyl)chromen-4-one|COc1ccc(-c2cc(=O)c3ccccc3o2)cc1|19|252.269|3.468600000000002|39.44|3|0|0.0625|2|3|3|19|0|0.7006863107861855|0.4252007081755221|1.715179572895147|0.2225309859291631|1|0|False|1|1
77803|3-hydroxy-4-[(4-methoxy-2-nitrophenyl)diazenyl]-N-phenylnaphthalene-2-carboxamide|COc1ccc(N=Nc2c(O)c(C(=O)Nc3ccccc3)cc3ccccc23)c([N+](=O)[O-])c1|33|442.43100000000015|6.129900000000005|126.42000000000002|7|2|0.0416666666666666|6|4|4|33|0|0.2109346725438374|0.6566556749228695|2.4953557753490205|-1.0102763900818454|0|1|True|1|1
77804|3-(2-ethyl-1,2-oxazol-2-ium-5-yl)benzenesulfonate|CC[n+]1ccc(-c2cccc(S(=O)(=O)[O-])c2)o1|17|253.279|1.1581|74.22|4|0|0.1818181818181818|3|2|2|17|0|0.6073368357356373|0.5337397256219155|3.6210852397783633|-0.6232960047540059|1|0|False|1|1
77805|3-(2-ethyl-1,2-oxazol-2-ium-5-yl)benzenesulfonic acid|CC[n+]1ccc(-c2cccc(S(=O)(=O)O)c2)o1|17|254.287|1.5007|71.39|3|1|0.1818181818181818|3|2|2|17|0|0.6652504889505118|0.5515250555773067|3.131013881349558|-0.5275904306938294|1|0|False|1|1
77807|4-[butyl(2-chloroethyl)amino]benzaldehyde|CCCCN(CCCl)c1ccc(C=O)cc1|16|239.746|3.344400000000002|20.31|2|0|0.4615384615384615|7|1|1|16|0|0.5373703901875141|0.2212716228381243|2.195517706117564|-0.6258923708292935|1|0|False|1|1
77812|(4-methoxyphenyl)-thiophen-2-ylmethanone|COc1ccc(C(=O)c2cccs2)cc1|15|218.277|2.987700000000001|26.3|3|0|0.0833333333333333|3|2|2|15|0|0.7401869169146048|0.3639558369657844|1.614151365673326|-1.280556816811853|1|0|False|1|1
77814|3-methyl-3-phenylpentanedioic acid|CC(CC(=O)O)(CC(=O)O)c1ccccc1|16|222.24|1.8937|74.6|2|2|0.3333333333333333|5|1|1|16|0|0.7973526713096157|0.3401120905400073|2.2092515164932323|0.0215633592082|1|0|False|1|1
77815|3-ethyl-3-phenylpentanedioic acid|CCC(CC(=O)O)(CC(=O)O)c1ccccc1|17|236.267|2.2838000000000003|74.6|2|2|0.3846153846153846|6|1|1|17|0|0.7941837779634684|0.3500821823572967|2.3470568828439|-0.0227276754975764|1|0|False|1|1
77816|3-phenyl-3-propylpentanedioic acid|CCCC(CC(=O)O)(CC(=O)O)c1ccccc1|18|250.294|2.6739000000000006|74.6|2|2|0.4285714285714285|7|1|1|18|0|0.7797719075841635|0.3562414193246956|2.349253416572761|0.1349690059722333|1|0|False|1|1
77819|1,2,4-trichloro-5-methylsulfanylbenzene|CSc1cc(Cl)c(Cl)cc1Cl|11|227.543|4.368700000000001|0.0|1|0|0.1428571428571428|1|1|1|11|0|0.5070946320972297|0.1918211829341525|2.20030908961288|-1.0761250506256272|1|0|False|1|1
77823|3-phenylpentanedioic acid|O=C(O)CC(CC(=O)O)c1ccccc1|15|208.213|1.7195999999999998|74.6|2|2|0.2727272727272727|5|1|1|15|0|0.7720950231345476|0.3342973737154315|1.7990411863461322|0.1969483800918666|1|0|False|1|1
77827|1-(4-methoxyphenyl)-5-sulfanylidenepyrrolidin-2-one|COc1ccc(N2C(=O)CCC2=S)cc1|15|221.281|2.1494|29.54|3|0|0.2727272727272727|2|2|1|15|0|0.7165829949944487|0.2436638173458067|2.226888063858862|-1.0006717155248532|1|0|False|1|1
77833|5,5-diphenyl-1,3-oxazolidine-2,4-dione|O=C1NC(=O)C(c2ccccc2)(c2ccccc2)O1|19|253.257|2.1966|55.400000000000006|3|1|0.0666666666666666|2|3|2|19|0|0.8921896569672078|0.4969023725882718|2.337574258209832|0.1953455419993421|1|0|False|1|1
77835|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;iodide;hydroiodide|Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1|18|265.362|0.60774|75.91|5|2|0.4166666666666667|4|2|2|18|0|0.79412732636072|0.7054738430546691|3.216570502914992|-0.0999951724302944|1|0|False|1|1
77836|1-N,4-N-dicyclohexylbenzene-1,4-diamine|c1cc(NC2CCCCC2)ccc1NC1CCCCC1|20|272.43600000000004|5.175800000000004|24.06|2|2|0.6666666666666666|4|3|1|20|0|0.7892253396716409|0.2796418135244241|1.7815969768590971|-0.4786778616108801|0|0|False|1|1
77846|4-(N-phenylanilino)benzaldehyde|O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1|21|273.33500000000004|4.968900000000004|20.31|2|0|0.0|4|3|3|21|0|0.6254750342872858|0.3467527693139071|1.7832577643527632|-0.3414273853090953|1|0|False|1|1
77850|1-(2,4-dinitrophenyl)pyridin-1-ium;chloride|O=[N+]([O-])c1ccc(-[n+]2ccccc2)c([N+](=O)[O-])c1|18|246.202|1.7796999999999998|90.16|4|0|0.0|3|2|2|18|0|0.4685789504085139|0.5310701619693102|2.585537579838069|-0.8514546365869444|1|0|False|1|1
77851|1-(2,4-dinitrophenyl)pyridin-1-ium|O=[N+]([O-])c1ccc(-[n+]2ccccc2)c([N+](=O)[O-])c1|18|246.202|1.7796999999999998|90.16|4|0|0.0|3|2|2|18|0|0.4685789504085139|0.5310701619693102|2.585537579838069|-0.8514546365869444|1|0|False|1|1
77855|4-(3-hydroxyphenyl)benzene-1,3-diol|Oc1cccc(-c2ccc(O)cc2O)c1|15|202.209|2.4704000000000006|60.69|3|3|0.0|1|2|2|15|0|0.6652857050276725|0.4113569600372067|1.898101250672049|0.7715870615836601|1|0|False|1|1
77856|N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid|CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O|19|265.309|2.207|75.63|3|2|0.4285714285714285|4|1|1|19|2|0.8747575639726834|0.4280281595919799|2.0822180777922927|-0.3679716172444578|1|0|False|1|1
77857|(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid|CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O|19|265.309|2.207|75.63|3|2|0.4285714285714285|4|1|1|19|2|0.8747575639726834|0.4280281595919799|2.0822180777922927|-0.3679716172444578|1|0|False|1|1
77865|5-chloro-1,10-phenanthroline|Clc1cc2cccnc2c2ncccc12|15|214.655|3.436400000000001|25.78|2|0|0.0|0|3|3|15|0|0.5360546750194897|0.2682975001833897|2.032045706216504|-0.8811286463306267|1|0|False|1|1
77870|N-(4-chloro-2-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine|Cc1cc(Cl)ccc1NC1=NCCN1|14|209.68|2.0195199999999995|36.42|3|2|0.3|1|2|1|14|0|0.7426974097618586|0.2845849539597627|2.3421013549229066|-1.4617449841924934|1|0|False|1|1
77871|2-[2-(2-phenylpropan-2-ylperoxy)propan-2-ylperoxy]propan-2-ylbenzene|CC(C)(OOC(C)(C)c1ccccc1)OOC(C)(C)c1ccccc1|25|344.4510000000001|5.489500000000006|36.92|4|0|0.4285714285714285|8|2|2|25|0|0.3603842599917322|0.5535112243162088|2.596206703995902|-0.0003225827566759|0|0|False|1|1
77876|N-[ethoxy(phenylsulfanyl)phosphinothioyl]butan-1-amine|CCCCNP(=S)(OCC)Sc1ccccc1|17|289.406|4.429400000000003|21.26|3|1|0.5|8|1|1|17|2|0.5641058442460443|0.3344141748960375|3.352008114298376|-0.4737921537652881|1|0|False|1|1
77882|1-(4-bromophenyl)-2-chloroethanone|O=C(CCl)c1ccc(Br)cc1|11|233.492|2.8706000000000014|17.07|1|0|0.125|2|1|1|11|0|0.5669871052623712|0.1498700594949537|1.7852849516818452|-0.833704123661818|1|0|False|1|1
77891|4-chloro-N-(7-oxobenzo[e]perimidin-6-yl)benzamide|O=C(Nc1ccc2ncnc3c2c1C(=O)c1ccccc1-3)c1ccc(Cl)cc1|28|385.81000000000006|4.746900000000003|71.95|4|1|0.0|2|5|4|28|0|0.4757861631909075|0.6756466129781501|2.1864109634660807|-0.8088461214824287|1|0|False|1|1
77892|3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione|O=c1c2ccc3c(=O)n4c5ccccc5nc4c4ccc(c2c34)c2nc3ccccc3n12|32|412.4080000000002|4.344000000000003|68.74|6|0|0.0|0|8|8|32|0|0.3475266079029149|0.1822041430096226|2.4847071584352083|-0.4690879468881531|1|1|False|1|1
77893|2-methyl-5-[(5-methylthiophen-2-yl)methyl]thiophene|Cc1ccc(Cc2ccc(C)s2)s1|13|208.351|4.017240000000002|0.0|2|0|0.2727272727272727|2|2|2|13|0|0.6990620676004735|0.34212130384916|2.3470343446034203|-1.1188860500336846|1|0|False|1|1
77899|3-methyl-5,5-diphenylimidazolidine-2,4-dione|CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O|20|266.3|2.1118|49.41|2|1|0.125|2|3|2|20|0|0.8463198815059728|0.3997939486768097|2.135449398630304|-0.4891124036354649|1|0|False|1|1
77901|4-(1,3-benzothiazol-2-yl)morpholine|c1ccc2sc(N3CCOCC3)nc2c1|15|220.297|2.1329|25.36|4|0|0.3636363636363636|1|3|2|15|0|0.7358838237401939|0.3588543421539705|1.8729454264962229|-2.7030019425921403|1|0|False|1|1
77902|2,2-diphenylbutanoic acid|CCC(C(=O)O)(c1ccccc1)c1ccccc1|18|240.302|3.4673000000000016|37.3|1|1|0.1875|4|2|2|18|0|0.8880893813670333|0.3479024083558006|1.912039860381056|-0.0199805905230444|1|0|False|1|1
77908|2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazole|O=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1|22|333.3500000000001|4.263900000000001|99.17|7|0|0.0|4|3|3|22|0|0.5221272163129284|0.5847602348089037|2.2578657889485445|-2.0869779621371367|1|0|False|1|1
77912|3,5-dibromo-4-hydroxybenzenesulfonic acid|O=S(=O)(O)c1cc(Br)c(O)c(Br)c1|13|331.96899999999994|2.1639|74.60000000000001|3|2|0.0|1|1|1|13|0|0.7732540392311951|0.3746501123363816|2.355113875882953|-0.1498974581664615|1|0|False|1|1
77915|3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile|N#CCCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1|26|348.3660000000001|4.643960000000004|118.68|7|0|0.2222222222222222|8|2|2|26|0|0.390733806679591|0.5158441314247856|2.688400383434553|-1.2975426081591923|1|0|True|1|1
77917|5-methyl-6H-pyrido[4,3-b]carbazole|Cc1c2ccncc2cc2c1[nH]c1ccccc12|18|232.286|4.1777200000000025|28.68|1|1|0.0625|0|4|4|18|0|0.4838383866940232|0.2476609422569921|2.19758668869148|-0.0081693909983388|1|0|False|1|1
77926|3-[4-(2-carboxyethyl)phenyl]propanoic acid|O=C(O)CCc1ccc(CCC(=O)O)cc1|16|222.24|1.721|74.6|2|2|0.3333333333333333|6|1|1|16|0|0.7680749902228575|0.3419750362090804|1.5731316921315486|0.1845623271686625|1|0|False|1|1
77927|2-[4-(2-aminoethyl)-2,3,5,6-tetramethylphenyl]ethanamine|Cc1c(C)c(CCN)c(C)c(C)c1CCN|16|220.36|1.92268|52.04|2|2|0.5714285714285714|4|1|1|16|0|0.8142747377417276|0.3139491423568613|2.4996553134214654|0.40160633813555|1|0|False|1|1
77938|2,5-diethoxy-4-morpholin-4-ylbenzenediazonium;hexafluorophosphate|CCOc1cc(N2CCOCC2)c(OCC)cc1[N+]#N|20|278.33199999999994|2.805180000000001|59.080000000000005|5|0|0.5714285714285714|5|2|1|20|0|0.7750512687750067|0.4345587528529725|2.506696362193056|-0.94754082309443|1|0|True|1|1
77939|2,5-diethoxy-4-morpholin-4-ylbenzenediazonium|CCOc1cc(N2CCOCC2)c(OCC)cc1[N+]#N|20|278.33199999999994|2.805180000000001|59.080000000000005|5|0|0.5714285714285714|5|2|1|20|0|0.7750512687750067|0.4345587528529725|2.506696362193056|-0.94754082309443|1|0|True|1|1
77940|2,2,2-trichloro-N-(4-methoxyphenyl)acetamide|COc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1|15|268.527|3.0039000000000007|38.33|2|1|0.2222222222222222|2|1|1|15|0|0.8374795163590601|0.2680573934047097|1.8646642726500708|-1.1584844299651198|1|0|False|1|1
77955|N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|COc1cc(NC(=O)c2cc3ccccc3cc2O)c(OC)cc1Cl|25|357.7930000000001|4.468300000000003|67.79|4|2|0.1052631578947368|4|3|3|25|0|0.7225887601797953|0.8548461897774647|1.938735412000817|-0.9955512100678|1|0|False|1|1
77956|2-(benzenesulfonyl)aniline|Nc1ccccc1S(=O)(=O)c1ccccc1|16|233.292|2.1016|60.16|3|1|0.0|2|2|2|16|0|0.8079478068560466|0.4938049718666931|1.679560783040639|-1.2132291347600124|1|0|False|1|1
77960|1,3-diphenylpropan-2-amine|NC(Cc1ccccc1)Cc1ccccc1|16|211.308|2.799100000000001|26.02|1|1|0.2|4|2|2|16|0|0.8264961194182209|0.3080370421143171|1.4518080498164174|0.0196971014580874|1|0|False|1|1
77965|2-[2-(2-carboxyphenyl)-2-oxoethyl]benzoic acid|O=C(O)c1ccccc1CC(=O)c1ccccc1C(=O)O|21|284.267|2.5084|91.67|3|2|0.0625|5|2|2|21|0|0.8229601914724165|0.6271260681173265|1.8212361933764656|-0.1008430218147238|1|0|False|1|1
77966|6,7-dimethoxy-4-methylchromen-2-one|COc1cc2oc(=O)cc(C)c2cc1OC|16|220.224|2.11862|48.67|4|0|0.25|2|2|2|16|0|0.7271780475612354|0.4526838526722095|1.8798712026210591|0.1510763324241438|1|0|False|1|1
77971|2-phenyl-5-pyridin-4-yl-1,3,4-thiadiazole|c1ccc(-c2nnc(-c3ccncc3)s2)cc1|17|239.30300000000005|3.267100000000002|38.67|4|0|0.0|2|3|3|17|0|0.6885832822000413|0.4839790409088857|1.909741694962728|-1.125621331232947|1|0|False|1|1
77975|3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)-3-methylanilino]propanenitrile|Cc1cc(N(CCC#N)CCC#N)ccc1N=Nc1ccc([N+](=O)[O-])cc1Cl|28|396.8380000000001|5.605780000000005|118.68|7|0|0.2631578947368421|8|2|2|28|0|0.3261888565016174|0.5361758522155915|2.907986242887516|-1.5655562622575288|0|0|True|1|1
77978|N-carbamoyl-4-[4-(diaminomethylideneamino)butyl]benzamide;hydrochloride|NC(=O)NC(=O)c1ccc(CCCCN=C(N)N)cc1|20|277.3279999999999|0.0912|136.59|3|4|0.3076923076923077|6|1|1|20|0|0.3324843075430912|0.2695848587196403|2.06979327790892|-0.147563005107095|0|0|False|1|1
77979|N-carbamoyl-4-[4-(diaminomethylideneamino)butyl]benzamide|NC(=O)NC(=O)c1ccc(CCCCN=C(N)N)cc1|20|277.3279999999999|0.0912|136.59|3|4|0.3076923076923077|6|1|1|20|0|0.3324843075430912|0.2695848587196403|2.06979327790892|-0.147563005107095|0|0|False|1|1
77986|1-phenoxy-4-phenylbenzene|c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1|19|246.30900000000003|5.145900000000004|9.23|1|0|0.0|3|3|3|19|0|0.6209338909796198|0.2217701395854007|1.2023704673955766|-0.4071296043346368|0|0|False|1|1
77992|(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide|CNC1CCc2[nH]c3ccc(C(N)=O)cc3c2C1|18|243.31|1.3435|70.91|2|3|0.3571428571428571|2|3|2|18|2|0.7446286892388262|0.3763904551787702|2.852865103246115|-0.4506175741460055|1|0|True|1|1
77993|5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole|CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12|27|382.5290000000001|3.8210000000000015|53.17|3|1|0.3636363636363636|6|4|3|27|2|0.7050592233207414|0.7338221194629093|2.789194121514777|-0.7156099353961297|1|0|False|1|1
77995|1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide|CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21|24|324.39900000000006|3.812980000000003|36.26|3|0|0.35|5|3|2|24|2|0.8388667572429985|0.4777420731321116|3.0953406260406|-0.473975771907225|1|0|False|1|1
77997|benzoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine|CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12|20|269.35200000000003|1.9118|49.74|4|1|0.3333333333333333|5|3|3|20|0|0.7695062288280017|0.731380720630943|2.3476083683357345|-1.439470963532575|1|0|False|1|1
77998|but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione|CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1|25|357.435|2.490900000000001|71.53|6|1|0.2777777777777778|7|3|2|25|2|0.820854752782777|0.7626947207785959|2.862223537865232|-0.9286557995930838|1|0|False|1|1
77999|5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione|CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1|25|357.435|2.490900000000001|71.53|6|1|0.2777777777777778|7|3|2|25|2|0.820854752782777|0.7626947207785959|2.862223537865232|-0.9286557995930838|1|0|False|1|1
78002|1-dodecylimidazole|CCCCCCCCCCCCn1ccnc1|17|236.403|4.804000000000004|17.82|2|0|0.8|11|1|1|17|0|0.5043799026174328|0.1601433065355458|1.954303504917478|-0.847074353013|1|0|False|1|1
78003|2,2,2-trichloro-N-(4-nitrophenyl)acetamide|O=C(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl|16|283.498|2.903500000000001|72.24|3|1|0.125|2|1|1|16|0|0.5150996972495899|0.3802572710933348|2.088604519304376|-1.7074598601529376|1|0|False|1|1
78004|2,6-ditert-butyl-4-nonylphenol|CCCCCCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|24|332.5720000000001|7.280300000000008|20.23|1|1|0.7391304347826086|8|1|1|24|0|0.4957754263018808|0.2317991296446009|2.180843861682325|0.304381885908225|0|0|False|1|1
78011|3-[(2,4-dihydroxyphenyl)diazenyl]naphthalene-1,5-disulfonic acid|O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)cc2c(S(=O)(=O)O)cccc12|28|424.41200000000015|3.1598000000000006|173.92|8|4|0.0|4|3|3|28|0|0.364716410397114|0.3801977633028664|2.8259150345412056|-0.2957975839326357|1|0|True|1|1
78017|2-hydroxy-4-[(2-iodoacetyl)amino]benzoic acid|O=C(CI)Nc1ccc(C(=O)O)c(O)c1|15|321.07000000000005|1.4639|86.63000000000001|3|3|0.1111111111111111|3|1|1|15|0|0.5810829223761754|0.3832448267494712|2.120073888034687|-0.6663524351625866|1|0|False|1|1
78018|1-naphthalen-2-ylnaphthalene|c1ccc2cc(-c3cccc4ccccc34)ccc2c1|20|254.332|5.660000000000004|0.0|0|0|0.0|1|4|4|20|0|0.4108902584094402|0.2446495510004335|1.5063981030837432|-0.19792776476362|0|0|False|1|1
78019|2-phenylphenanthrene|c1ccc(-c2ccc3c(ccc4ccccc43)c2)cc1|20|254.332|5.660000000000004|0.0|0|0|0.0|1|4|4|20|0|0.3843715491889722|0.2446495510004335|1.5056181030837443|-0.2108501180069199|0|0|False|1|1
78028|1-ethylquinolin-1-ium-2-sulfonate|CC[n+]1c(S(=O)(=O)[O-])ccc2ccccc21|16|237.28|1.0513000000000003|61.08|3|0|0.1818181818181818|2|2|2|16|0|0.5791178379567015|0.4088677215314837|3.04274043339029|-0.2798819506866437|1|0|True|1|1
78029|1-ethylquinolin-1-ium-2-sulfonic acid|CC[n+]1c(S(=O)(=O)O)ccc2ccccc21|16|238.288|1.3939000000000004|58.25|2|1|0.1818181818181818|2|2|2|16|0|0.6351329219279818|0.3976178250443002|2.7499760977259537|-0.0298303316805812|1|0|True|1|1
78030|3-methyl-1,3-benzothiazol-3-ium-2-sulfonate|C[n+]1c(S(=O)(=O)[O-])sc2ccccc21|14|229.282|0.6299000000000001|61.08|4|0|0.125|1|2|2|14|0|0.5320108642679251|0.4343471948708661|3.392759533060559|-0.8200025230095571|1|0|False|1|1
78031|3-methyl-1,3-benzothiazol-3-ium-2-sulfonic acid|C[n+]1c(S(=O)(=O)O)sc2ccccc21|14|230.29|0.9725|58.25|3|1|0.125|1|2|2|14|0|0.5864259831180996|0.4460179727125976|3.053769249659749|-0.5984261430672715|1|0|False|1|1
78032|(3R,4R)-3,4-dihydroxyhexane-2,5-dione;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine|CC(CN(C)C)CN1c2ccccc2Sc2ccccc21|21|298.45500000000004|4.487000000000004|6.48|3|0|0.3333333333333333|4|3|2|21|2|0.8210774052142695|0.2672045222580101|2.703994383659221|-0.9305968140152094|1|0|True|1|1
78038|N,N,2,2-tetramethyl-3-phenothiazin-10-ylpropan-1-amine|CN(C)CC(C)(C)CN1c2ccccc2Sc2ccccc21|22|312.482|4.877100000000005|6.48|3|0|0.3684210526315789|4|3|2|22|0|0.794443765759488|0.2712237930541202|2.367842215747551|-1.01558001634845|1|0|False|1|1
78042|6-[4-(4,6-diamino-1,3,5-triazin-2-yl)butyl]-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(CCCCc2nc(N)nc(N)n2)n1|20|276.308|-1.0491999999999992|181.42|10|4|0.4|5|2|2|20|0|0.49136576642794|0.2217164976420317|2.5005817983277545|-0.55609889571758|0|0|False|1|1
78048|potassium;3-nitrobenzenesulfonate|O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1|13|202.167|0.4989000000000001|100.34|5|0|0.0|2|1|1|13|0|0.3945020261455702|0.3299713152230416|2.551840202497514|-1.7020381643785387|1|0|False|1|1
78049|2-amino-5-nitrobenzenesulfonic acid;azane|Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O|14|218.19|0.4237|123.53|5|2|0.0|2|1|1|14|0|0.3206644935493041|0.3836558836047372|2.134634431845983|-1.2915187958114072|1|0|False|1|1
78054|2-[(4-chlorophenyl)methyl]pyridine|Clc1ccc(Cc2ccccn2)cc1|14|203.67200000000005|3.325800000000001|12.89|1|0|0.0833333333333333|2|2|2|14|0|0.7298635167921496|0.1939917237633652|1.566260323027972|-1.4300312192524356|1|0|False|1|1
78075|1-amino-4-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid|Nc1c(S(=O)(=O)O)cc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O|28|400.4560000000001|3.0355000000000016|126.56|6|3|0.3|3|4|2|28|0|0.4554350513413489|0.6146014271848987|2.4688075446626634|-0.1694520159952571|1|0|True|1|1
78076|5-acetamido-2-nitrobenzoic acid|CC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)O)c1|16|224.172|1.2513999999999998|109.54|4|2|0.1111111111111111|3|1|1|16|0|0.5926131551275999|0.4237299484102471|1.817417706117564|-1.5784118505764748|1|0|False|1|1
78084|9,18-dibromohexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione|O=c1c2cc(Br)c3cccc4c(=O)c5cc(Br)c6cccc1c6c5-c2c34|26|464.11200000000014|5.963000000000001|34.14|2|0|0.0|0|6|4|26|0|0.205433212389001|0.3145090547356294|2.69051884153167|0.0852493945675077|0|0|False|1|1
78093|2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid|COc1cc(CC(=O)O)cc(OC)c1O|15|212.201|1.0364999999999998|75.99000000000001|4|2|0.3|4|1|1|15|0|0.7792800159353579|0.4600073407404588|1.836362734188533|0.4817729665363|1|0|False|1|1
78109|4-phenylmethoxybenzaldehyde|O=Cc1ccc(OCc2ccccc2)cc1|16|212.248|3.078100000000002|26.3|2|0|0.0714285714285714|4|2|2|16|0|0.7278503788498487|0.3113550544359526|1.458872534268135|-0.3343227461042499|1|0|False|1|1
78111|2,6-dichloro-4-(4-chlorophenyl)phenol|Oc1c(Cl)cc(-c2ccc(Cl)cc2)cc1Cl|16|273.546|5.019400000000002|20.23|1|1|0.0|1|2|2|16|0|0.7732966432588446|0.2561447433945836|1.7544879858378408|-0.4829387171960125|0|0|False|1|1
78119|2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonic acid|Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1|30|422.46200000000016|3.651340000000001|126.56|6|3|0.0909090909090909|3|4|3|30|0|0.3396551856299353|0.6871272521891805|2.479473282269147|-0.4717239244733167|1|0|True|1|1
78124|4-[(4-chlorophenyl)methyl]pyridine|Clc1ccc(Cc2ccncc2)cc1|14|203.67200000000005|3.325800000000001|12.89|1|0|0.0833333333333333|2|2|2|14|0|0.7298635167921496|0.1939917237633652|1.5550348070805065|-0.8352493525874215|1|0|False|1|1
78134|2,5-bis[bis(2-chloroethyl)aminomethyl]benzene-1,4-diol|Oc1cc(CN(CCCl)CCCl)c(O)cc1CN(CCCl)CCCl|24|418.1920000000002|3.657000000000002|46.940000000000005|4|2|0.625|12|1|1|24|0|0.4020739509492065|0.407701622390447|2.994071081458737|-0.1074315694164333|1|0|True|1|1
78141|3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione|O=c1c2ccc3c4c(ccc(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31|32|412.4080000000001|4.344000000000004|68.74000000000001|6|0|0.0|0|8|8|32|0|0.3475266079029149|0.1822041430096227|2.4847071584352083|-0.4690879468881531|1|1|False|1|1
78142|2-amino-N-phenylbenzamide|Nc1ccccc1C(=O)Nc1ccccc1|16|212.252|2.521100000000001|55.120000000000005|2|2|0.0|2|2|2|16|0|0.7513719932230986|0.3945606281999448|1.361020381702847|-1.1713092556156997|1|0|False|1|1
78143|5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-2,12,17,27-tetrone|O=C1c2ccc3c(=O)c4ccccc4[nH]c3c2C(=O)c2ccc3c(=O)c4ccccc4[nH]c3c21|34|442.4300000000002|4.451400000000002|99.86|4|2|0.0|0|7|6|34|0|0.3390138466193966|0.4059697422530072|2.5182753933151805|0.3009460331910588|1|1|True|1|1
78144|7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one|O=c1c2ccccc2nc2n1CCCCC2|16|214.26799999999992|2.1229|34.89|3|0|0.3846153846153846|0|3|2|16|0|0.6729597307625523|0.3176091570328092|1.892227689750952|-1.097912078107181|1|0|False|1|1
78154|5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[d]pyrimidine|c1ncc2c(n1)CCCCCCCCCC2|16|218.3439999999999|3.6960000000000015|25.78|2|0|0.7142857142857143|0|2|1|16|0|0.6633173919655118|0.1737343603605167|2.560934238575383|-0.59804321471645|1|0|False|1|1
78163|3-amino-N-(benzenesulfonyl)benzenesulfonamide|Nc1cccc(S(=O)(=O)NS(=O)(=O)c2ccccc2)c1|20|312.372|0.9359999999999998|106.32999999999998|5|2|0.0|4|2|2|20|0|0.8170460338587223|0.7187650024023969|2.013089501685144|-0.842531033864585|1|0|False|1|1
78166|2-hydroxy-3-phenylbenzamide|NC(=O)c1cccc(-c2ccccc2)c1O|16|213.236|2.158100000000001|63.32000000000001|2|2|0.0|2|2|2|16|0|0.8024335778570567|0.4035368631404052|1.6659023215021789|-0.0655676654002812|1|0|False|1|1
78167|1-phenylundecan-1-one|CCCCCCCCCCC(=O)c1ccccc1|18|246.394|5.4001000000000055|17.07|1|0|0.5882352941176471|10|1|1|18|0|0.3988116000802204|0.1379797130433467|1.5481748934475377|-0.0384994690279333|0|0|False|1|1
78169|N-(4-acetamidophenyl)-3-oxobutanamide|CC(=O)CC(=O)Nc1ccc(NC(C)=O)cc1|17|234.255|1.5625999999999998|75.27000000000001|3|2|0.25|4|1|1|17|0|0.7761648486157984|0.4095728687738419|1.6672408293321954|-0.9549267077524588|1|0|False|1|1
78170|N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide|COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl|18|271.7|2.2748|64.63|4|1|0.3333333333333333|5|1|1|18|0|0.8346342258225219|0.5005196732039994|1.9346798490688373|-1.1433454345989718|1|0|False|1|1
78171|N-(4-morpholin-4-ylphenyl)-3-oxobutanamide|CC(=O)CC(=O)Nc1ccc(N2CCOCC2)cc1|19|262.3089999999999|1.4408|58.64|4|1|0.4285714285714285|4|2|1|19|0|0.83416245084295|0.4693415433349505|1.86186176403734|-1.604462258349253|1|0|True|1|1
78172|2-iodo-1,3,5-trinitrobenzene|O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1|16|339.0010000000001|2.0158|129.42000000000002|6|0|0.0|3|1|1|16|0|0.4703872912909617|0.3708062280322849|2.720777368406493|-0.9366318631583124|1|0|False|1|1
78173|2-methyl-2-pentyl-1,3-benzodioxole|CCCCCC1(C)Oc2ccccc2O1|15|206.285|3.7543000000000033|18.46|2|0|0.5384615384615384|4|2|1|15|0|0.6983038828892822|0.2035479154106975|2.3253928683566887|0.3754122923411399|1|0|False|1|1
78176|4-methyl-6-phenyldiazenylbenzene-1,3-diamine;hydrochloride|Cc1cc(N=Nc2ccccc2)c(N)cc1N|17|226.283|3.5748200000000008|76.75999999999999|4|2|0.0769230769230769|2|2|2|17|0|0.6061542858315557|0.5984430642972385|2.397406966455941|-0.7692371657703881|1|0|True|1|1
78177|4-methyl-6-phenyldiazenylbenzene-1,3-diamine|Cc1cc(N=Nc2ccccc2)c(N)cc1N|17|226.283|3.5748200000000008|76.75999999999999|4|2|0.0769230769230769|2|2|2|17|0|0.6061542858315557|0.5984430642972385|2.397406966455941|-0.7692371657703881|1|0|True|1|1
78183|phenoxymethoxybenzene|c1ccc(OCOc2ccccc2)cc1|15|200.237|3.101900000000001|18.46|2|0|0.0769230769230769|4|2|2|15|0|0.7058765834193462|0.2848175413137995|1.4063731188039164|-0.2338799470534066|1|0|False|1|1
78185|6-(1,3-dioxoisoindol-2-yl)hexanoic acid|O=C(O)CCCCCN1C(=O)c2ccccc2C1=O|19|261.27700000000004|1.9276|74.68|3|1|0.3571428571428571|6|2|1|19|0|0.6268203746922468|0.4328267073859966|1.7620712947581882|-0.4169671232721578|1|0|False|1|1
78186|2-hydroxy-N-naphthalen-1-yldibenzofuran-3-carboxamide|O=C(Nc1cccc2ccccc12)c1cc2oc3ccccc3c2cc1O|27|353.37700000000007|5.697100000000003|62.47|3|2|0.0|2|5|5|27|0|0.4279718847235328|0.4639415695255971|2.0280764973784304|-0.4907439702017518|0|0|False|1|1
78188|4-phenylphthalic acid|O=C(O)c1ccc(-c2ccccc2)cc1C(=O)O|18|242.23|2.750000000000001|74.6|2|2|0.0|3|2|2|18|0|0.8673032670072014|0.4591040180695596|1.5557714259919138|-0.2566118187724333|1|0|False|1|1
78190|dihydroxy(phenyl)methanesulfonic acid|O=S(=O)(O)C(O)(O)c1ccccc1|13|204.203|-0.3307|94.83|4|3|0.1428571428571428|2|1|1|13|0|0.4526096684307136|0.3457714928463797|2.4607080758006816|-0.1890215737651538|1|0|False|1|1
78192|3-hydroxy-2,2-diphenylpropanoic acid|O=C(O)C(CO)(c1ccccc1)c1ccccc1|18|242.27400000000003|2.0496|57.53|2|2|0.1333333333333333|4|2|2|18|0|0.8622953861541758|0.464842942356206|2.0097719870778885|0.0828534692380555|1|0|False|1|1
78203|[methoxymethyl(phenyl)phosphoryl]benzene|COCP(=O)(c1ccccc1)c1ccccc1|17|246.24600000000004|2.604400000000001|26.3|2|0|0.1428571428571428|4|2|2|17|0|0.7750148885575568|0.3212956592143135|2.353085734116851|-0.1809315962184588|1|0|False|1|1
78213|2,4-diphenylcyclobutane-1,3-dicarboxylic acid|O=C(O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1|22|296.322|2.9692000000000007|74.6|2|2|0.2222222222222222|4|3|2|22|0|0.9092695426138776|0.5140904385634768|2.051751931970541|0.2560345011882272|1|0|False|1|1
78216|N-[2-[4-[bis(2-chloroethyl)amino]phenyl]ethyl]-7-chloroquinolin-4-amine;hydrochloride|ClCCN(CCCl)c1ccc(CCNc2ccnc3cc(Cl)ccc23)cc1|27|422.7870000000001|5.826800000000005|28.16|3|1|0.2857142857142857|9|3|3|27|0|0.4398820181174759|0.5509119901822103|2.3993283287019267|-1.1098104029420817|0|0|True|1|1
78217|N-[2-[4-[bis(2-chloroethyl)amino]phenyl]ethyl]-7-chloroquinolin-4-amine|ClCCN(CCCl)c1ccc(CCNc2ccnc3cc(Cl)ccc23)cc1|27|422.7870000000001|5.826800000000005|28.16|3|1|0.2857142857142857|9|3|3|27|0|0.4398820181174759|0.5509119901822103|2.3993283287019267|-1.1098104029420817|0|0|True|1|1
78218|4,7-dichloro-2-benzofuran-1,3-dione|O=C1OC(=O)c2c(Cl)ccc(Cl)c21|13|217.007|2.3040000000000003|43.370000000000005|3|0|0.0|0|2|1|13|0|0.4941754283412469|0.2388475538457388|2.424781728030803|0.0124901522207692|1|0|False|1|1
78226|N-[7-hydroxy-8-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]naphthalen-1-yl]acetamide|CC(=O)Nc1cccc2ccc(O)c(N=Nc3cc(S(N)(=O)=O)ccc3O)c12|28|400.4160000000001|3.2722|154.43999999999997|7|4|0.0555555555555555|4|3|3|28|0|0.4947667028615332|0.4558737774623982|2.6962201320752506|-0.9759674393244786|1|0|True|1|1
78227|1-ethyl-3-methyl-1,3-diphenylurea|CCN(C(=O)N(C)c1ccccc1)c1ccccc1|19|254.33300000000003|3.769300000000003|23.550000000000004|1|0|0.1875|3|2|2|19|0|0.8175066007715065|0.2521475360066136|1.921228430704005|-1.2420297288118312|1|0|False|1|1
78234|4-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-3-methylaniline|CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2C)c2ccc(N(CC)CC)cc2C)c(C)c1|37|499.7870000000003|8.330660000000009|9.72|3|0|0.4705882352941176|12|3|3|37|0|0.2319110362006811|0.3072822282812689|2.52063568023177|-0.4055660264330946|0|0|True|1|1
78237|1-amino-4-(methylamino)-9,10-dioxoanthracene-2-carboxamide|CNc1cc(C(N)=O)c(N)c2c1C(=O)c1ccccc1C2=O|22|295.29800000000006|1.1848|115.28|5|3|0.0625|2|3|2|22|0|0.614030719964849|0.5532192357783605|2.361918741802141|-0.1499968296668318|1|0|True|1|1
78239|(2-methoxynaphthalen-1-yl)-[4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone|COc1ccc(C2C=NNC2C(=O)c2c(OC)ccc3ccccc23)cc1|27|360.41300000000007|3.781100000000002|59.92|5|1|0.1818181818181818|5|4|3|27|4|0.7036373019313445|0.881744531883223|3.3305311310948325|-0.1260594634189333|1|0|False|1|1
78240|2-bromo-5-nitropyridine|O=[N+]([O-])c1ccc(Br)nc1|10|202.995|1.7523|56.03|3|0|0.0|1|1|1|10|0|0.396472437181496|0.2593481946921849|2.290428341034488|-2.1112469118175|1|0|False|1|1
78244|N-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]-methoxyphosphoryl]methanamine|CCC(C)(C)c1ccc(OP(=O)(NC)OC)c(Cl)c1|19|305.742|4.380300000000004|47.56|3|1|0.5384615384615384|6|1|1|19|2|0.792298298306021|0.4282192920552888|3.1971203221361835|-0.7733649451052894|1|0|False|1|1
78246|1-(4-phenylmethoxyphenyl)propan-1-one|CCC(=O)c1ccc(OCc2ccccc2)cc1|18|240.302|3.8583000000000025|26.3|2|0|0.1875|5|2|2|18|0|0.7417140612628993|0.3297863422936826|1.4373417573528613|-0.6263026464359722|1|0|False|1|1
78247|N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]naphthalen-2-amine|CC(C)(C)CC(C)(C)c1ccc(Nc2ccc3ccccc3c2)cc1|25|331.50300000000004|7.297200000000006|12.03|1|1|0.3333333333333333|4|3|3|25|0|0.5286899963480204|0.3219870374171066|2.011320906506313|-0.8688637783571359|0|0|False|1|1
78253|disodium;1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate|Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O|41|635.4230000000002|2.831400000000001|237.29|14|3|0.0|6|5|4|41|0|0.1796808538630515|0.3527790272380913|3.418402698114664|-0.6002934039577416|0|0|True|1|1
78259|6H-benzo[c][1]benzoxepin-11-one|O=C1c2ccccc2COc2ccccc21|16|210.232|2.8100000000000005|26.3|2|0|0.0714285714285714|0|3|2|16|0|0.6679444805962834|0.2431405454882307|1.788472861600377|0.0214145530396249|1|0|False|1|1
78264|N,N-dimethyl-4-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride|CN(C)CCC=C(c1ccccc1)c1ccc(C(F)(F)F)cc1|23|319.37|5.088800000000004|3.24|1|0|0.2631578947368421|5|2|2|23|0|0.7418712678038376|0.3750736812897984|2.1076210229738326|-0.6076123079695173|0|0|False|1|1
78265|N,N-dimethyl-4-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-en-1-amine|CN(C)CCC=C(c1ccccc1)c1ccc(C(F)(F)F)cc1|23|319.37|5.088800000000004|3.24|1|0|0.2631578947368421|5|2|2|23|0|0.7418712678038376|0.3750736812897984|2.1076210229738326|-0.6076123079695173|0|0|False|1|1
78268|5,6-diphenyl-1,2,4-triazin-3-amine|Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1|19|248.289|2.7878000000000007|64.69|4|1|0.0|2|3|3|19|0|0.7569677894472027|0.6534204597208606|1.8293904270410013|-0.7943781361817264|1|0|False|1|1
78269|N,N-diethyl-2-methoxy-5-nitroaniline|CCN(CC)c1cc([N+](=O)[O-])ccc1OC|16|224.26|2.4496|55.61|4|0|0.4545454545454545|5|1|1|16|0|0.5690851838091799|0.3892950065540893|2.0493187794628227|-1.4401904504162188|1|0|False|1|1
78272|2-chloro-3,5-dinitrobenzenesulfonic acid|O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)O)c1|17|282.617|1.4030999999999998|140.64999999999998|6|1|0.0|3|1|1|17|0|0.5014347337203395|0.399840452506414|2.465021143557909|-1.254491551213177|1|0|False|1|1
78273|sodium;2-chloro-3,5-dinitrobenzenesulfonate|O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[O-])c1|17|281.609|1.0604999999999998|143.48|7|0|0.0|3|1|1|17|0|0.457293003089011|0.2931880068535182|2.926590732108892|-1.360023426544706|1|0|False|1|1
78289|amino-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-dimethylazanium;chloride|CCN(CC[N+](C)(C)N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1|27|391.88300000000015|4.440000000000003|97.12|6|1|0.3333333333333333|8|2|2|27|0|0.2362726112888399|0.7517780636158311|3.0348577705698307|-1.419811916700826|1|0|True|1|1
78290|amino-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-dimethylazanium|CCN(CC[N+](C)(C)N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1|27|391.88300000000015|4.440000000000003|97.12|6|1|0.3333333333333333|8|2|2|27|0|0.2362726112888399|0.7517780636158311|3.0348577705698307|-1.419811916700826|1|0|True|1|1
78292|2-diethoxyphosphorylsulfanylethyl-dimethyl-phenylazanium|CCOP(=O)(OCC)SCC[N+](C)(C)c1ccccc1|20|318.399|4.167800000000003|35.53|4|0|0.5714285714285714|9|1|1|20|0|0.5055941831105519|0.336286325989946|3.1611269842026264|0.18829437574601|1|0|False|1|1
78295|8-chloronaphthalene-1-carboxylic acid|O=C(O)c1cccc2cccc(Cl)c12|14|206.628|3.1914000000000007|37.3|1|1|0.0|1|2|2|14|0|0.7782041372311378|0.2742857828434469|1.7417291064021967|-0.5653670399956643|1|0|False|1|1
78297|3-oxo-N-(4-sulfamoylphenyl)butanamide|CC(=O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1|17|256.283|0.2516000000000001|106.32999999999998|4|2|0.2|4|1|1|17|0|0.752882454421025|0.4550287361392374|1.820140427994403|-1.494703815080606|1|0|False|1|1
78299|N,N-bis[(4-methylphenyl)sulfonylmethyl]ethanamine|CCN(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1|25|381.5190000000001|2.7879400000000016|71.52000000000001|5|0|0.3333333333333333|7|2|2|25|0|0.7374188525457911|0.7001631004988141|2.4052037248644247|-0.8436713033686319|1|0|False|1|1
78303|1,4-bis(diethoxyphosphorylmethyl)benzene|CCOP(=O)(Cc1ccc(CP(=O)(OCC)OCC)cc1)OCC|24|378.34200000000016|5.218800000000005|71.06000000000002|6|0|0.625|12|1|1|24|0|0.4645831979858958|0.3447995312902063|2.6511194622429723|-0.1558854569806582|0|0|False|1|1
78304|2-(4-butoxyphenyl)acetic acid|CCCCOc1ccc(CC(=O)O)cc1|15|208.257|2.4926000000000004|46.53|2|1|0.4166666666666667|6|1|1|15|0|0.7304346682915639|0.3101421441531701|1.5042012506720468|-0.3586276050571866|1|0|False|1|1
78306|benzene-1,3-disulfonohydrazide|NNS(=O)(=O)c1cccc(S(=O)(=O)NN)c1|16|266.304|-2.0093999999999985|144.38|6|4|0.0|4|1|1|16|0|0.3658731680685543|0.2736223089725488|2.507803420403276|-1.148573620186219|0|0|False|1|1
78311|4-[[4-(diethylamino)-2-methylphenyl]-(3,4-dimethoxyphenyl)methyl]-N,N-diethyl-3-methylaniline|CCN(CC)c1ccc(C(c2ccc(OC)c(OC)c2)c2ccc(N(CC)CC)cc2C)c(C)c1|35|474.6890000000003|7.193240000000009|24.940000000000005|4|0|0.4193548387096774|11|3|3|35|0|0.2745368350292213|0.4542423260188382|2.565537694827393|-0.4679665536837201|0|0|True|1|1
78317|1-(4-bromophenyl)-4-chlorobutan-1-one|O=C(CCCCl)c1ccc(Br)cc1|13|261.546|3.650800000000002|17.07|1|0|0.3|4|1|1|13|0|0.5971457880812265|0.1766782782696579|1.8008974423165185|-0.7159698541319153|1|0|False|1|1
78326|1-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)diazenyl]naphthalen-2-ol;chloride|Cc1cc2nc3cc(C)c(N=Nc4c(O)ccc5ccccc45)cc3[n+](-c3ccccc3)c2cc1N|36|470.5560000000002|7.137940000000006|87.74000000000001|5|2|0.0666666666666666|3|6|6|36|0|0.1246949793272599|0.515943650236353|3.081414801770995|-0.3999388676091583|0|1|True|1|1
78327|1-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)diazenyl]naphthalen-2-ol|Cc1cc2nc3cc(C)c(N=Nc4c(O)ccc5ccccc45)cc3[n+](-c3ccccc3)c2cc1N|36|470.5560000000002|7.137940000000006|87.74000000000001|5|2|0.0666666666666666|3|6|6|36|0|0.1246949793272599|0.515943650236353|3.081414801770995|-0.3999388676091583|0|1|True|1|1
78329|2-methyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-4-(3-methylphenyl)benzene|Cc1cccc(-c2ccc(-c3ccc(-c4cccc(C)c4)cc3C)c(C)c2)c1|28|362.5160000000001|7.921280000000007|0.0|0|0|0.1428571428571428|3|4|4|28|0|0.3470362158023596|0.3082044831953823|1.7301357360971237|-0.3942082772708177|0|0|False|1|1
78331|2-benzoyloxybenzoic acid|O=C(Oc1ccccc1C(=O)O)c1ccccc1|18|242.23|2.604000000000001|63.60000000000001|3|1|0.0|3|2|2|18|0|0.663351139527198|0.5468765240792963|1.474542122824495|-0.2804831546969444|1|0|False|1|1
78336|2-N,2-N,4-N,4-N-tetrakis(methoxymethyl)-6-phenyl-1,3,5-triazine-2,4-diamine|COCN(COC)c1nc(-c2ccccc2)nc(N(COC)COC)n1|26|363.4180000000002|1.567|82.07000000000001|9|0|0.4705882352941176|11|2|2|26|0|0.5524291251462053|0.3233979320988879|3.063094146428318|-0.6686964996558807|1|0|False|1|1
78347|1,3-bis(2,4-dinitrophenyl)-1,3-diethylurea|CCN(C(=O)N(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]|32|448.3480000000002|3.792200000000003|196.11|9|0|0.2352941176470588|8|2|2|32|0|0.4256855843016943|0.3315212835018949|2.847818936966071|-0.9346745062051812|0|0|False|1|1
78352|8-[[4-(dimethylamino)phenyl]diazenyl]-N,N-dimethyl-10-phenylphenazin-10-ium-2-amine;chloride|CN(C)c1ccc(N=Nc2ccc3nc4ccc(N(C)C)cc4[n+](-c4ccccc4)c3c2)cc1|34|447.56600000000014|6.212100000000006|47.970000000000006|5|0|0.1428571428571428|5|5|5|34|0|0.1827413522706867|0.5410358050205804|2.9328994597699545|-0.7289643149658208|0|1|True|1|1
78353|[4-(dimethylamino)phenyl]imino-[8-(dimethylamino)-10-phenylphenazin-2-ylidene]azanium|CN(C)c1ccc(N=[N+]=c2ccc3nc4ccc(N(C)C)cc4n(-c4ccccc4)c-3c2)cc1|34|447.56600000000014|5.155100000000005|50.760000000000005|5|0|0.1428571428571428|4|5|3|34|0|0.2173590267436392|0.7372432087838046|3.032183447211085|-0.9181294626822324|0|1|True|1|1
78355|amino-[2-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-dimethylazanium;chloride|CCN(CC[N+](C)(C)N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1|28|382.44800000000015|3.658280000000002|120.91|7|1|0.3157894736842105|8|2|2|28|0|0.2454441599623372|0.6288192719475214|3.127380371835489|-1.431239945834582|1|0|True|1|1
78356|amino-[2-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl]-dimethylazanium|CCN(CC[N+](C)(C)N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1|28|382.44800000000015|3.658280000000002|120.91|7|1|0.3157894736842105|8|2|2|28|0|0.2454441599623372|0.6288192719475214|3.127380371835489|-1.431239945834582|1|0|True|1|1
78357|2-prop-2-ynoxyisoindole-1,3-dione|C#CCON1C(=O)c2ccccc2C1=O|15|201.181|0.8474000000000002|46.61|3|0|0.0909090909090909|2|2|1|15|0|0.5260044051421904|0.2613614221965346|2.5574287231995214|-0.6270630828796|1|0|False|1|1
78371|2-[4-[1-(2-oxo-2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;dichloride|O=C(C[n+]1ccc(-c2cc[n+](CC(=O)N3CCCCC3)cc2)cc1)N1CCCCC1|30|408.5460000000002|1.953599999999999|48.38|2|0|0.5|5|4|2|30|0|0.710383765708923|0.4434962634297978|2.765076170659812|-0.4841858089476699|1|0|False|1|1
78372|2-[4-[1-(2-oxo-2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone|O=C(C[n+]1ccc(-c2cc[n+](CC(=O)N3CCCCC3)cc2)cc1)N1CCCCC1|30|408.5460000000002|1.953599999999999|48.38|2|0|0.5|5|4|2|30|0|0.710383765708923|0.4434962634297978|2.765076170659812|-0.4841858089476699|1|0|False|1|1
78377|1-[2-(4-methoxyphenyl)ethenyl]-4-nitrobenzene|COc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1|19|255.273|3.773800000000003|52.370000000000005|3|0|0.0666666666666666|4|2|2|19|0|0.4743796445837036|0.4754040350840186|1.7219720204475948|-0.5736610068134632|1|0|False|1|1
78387|1-(4-butylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine|CCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1|20|273.384|2.2147|80.0|5|2|0.4666666666666667|4|2|1|20|0|0.8823044481700864|0.5196110853636484|2.5063398513354933|-0.1898244849823|1|0|False|1|1
78393|bis(3,4-dimethylphenyl)methanone|Cc1ccc(C(=O)c2ccc(C)c(C)c2)cc1C|18|238.33|4.151280000000003|17.07|1|0|0.2352941176470588|2|2|2|18|0|0.7181829334311031|0.2143665044161057|1.5884044369809267|-0.5817493803024498|1|0|False|1|1
78402|N-phenyl-2-piperidin-1-ylacetamide|O=C(CN1CCCCC1)Nc1ccccc1|16|218.30000000000004|2.1110000000000007|32.34|2|1|0.4615384615384615|3|2|1|16|0|0.8423965147673977|0.2607885339044457|1.385747166019362|-2.041722496358257|1|0|False|1|1
78413|6,8-dichloro-1H-3,1-benzoxazine-2,4-dione|O=c1[nH]c2c(Cl)cc(Cl)cc2c(=O)o1|14|232.022|1.7881|63.07|3|1|0.0|0|2|2|14|0|0.7524282028276876|0.4411846725872224|2.5631490067447693|-0.6074989701946285|1|0|False|1|1
78414|1-methyl-6-nitro-3,1-benzoxazine-2,4-dione|Cn1c(=O)oc(=O)c2cc([N+](=O)[O-])ccc21|16|222.156|0.3998999999999996|95.35|6|0|0.1111111111111111|1|2|2|16|0|0.5136077007171861|0.4169044038794643|2.316211444936883|-1.1847130292744124|1|0|False|1|1
78415|1-(2,5-dihydroxyphenyl)octan-1-one|CCCCCCCC(=O)c1cc(O)ccc1O|17|236.311|3.641000000000003|57.53|3|2|0.5|7|1|1|17|0|0.4314444284063773|0.4193872386776297|1.950679347798005|0.6740074295398941|1|0|False|1|1
78416|N,N'-bis(4-methylphenyl)ethane-1,2-diamine|Cc1ccc(NCCNc2ccc(C)cc2)cc1|18|240.35000000000005|3.827440000000002|24.06|2|2|0.25|5|2|2|18|0|0.7761482341184197|0.3904900282985822|1.5372838613808248|-0.8181584790376054|1|0|False|1|1
78420|2,2-diphenylacetamide|NC(=O)C(c1ccccc1)c1ccccc1|16|211.264|2.3038000000000007|43.09|1|1|0.0714285714285714|3|2|2|16|0|0.8313067916821418|0.3290676059667412|1.6219571710005063|-0.3538569242149686|1|0|False|1|1
78424|5-methoxy-11H-benzo[b][1]benzazepine|COC1=Cc2ccccc2Nc2ccccc21|17|223.275|3.8881000000000014|21.26|2|1|0.0666666666666666|1|3|2|17|0|0.791527939348109|0.2941513418595977|2.260361658763633|0.6107790407998585|1|0|False|1|1
78431|1-(4-methylphenyl)sulfonylpiperidine|Cc1ccc(S(=O)(=O)N2CCCCC2)cc1|16|239.33999999999995|2.16962|37.38|2|0|0.5|2|2|1|16|0|0.7928777849649584|0.2147880330162392|1.5379884753483315|-1.93884535713012|1|0|False|1|1
78438|N-[anilino(phenyl)phosphoryl]aniline|O=P(Nc1ccccc1)(Nc1ccccc1)c1ccccc1|22|308.321|4.729200000000002|41.13|1|2|0.0|5|3|3|22|0|0.6695368160913296|0.4394106955104497|2.2259083806358326|-0.1164071437140454|1|0|False|1|1
78440|5-methyl-2-phenyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-3-one|Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1nc(-c2ccccc2)ns1|26|362.418|4.4079200000000025|88.29|7|1|0.0555555555555555|4|4|4|26|0|0.5454753461199995|0.6463116157639177|2.800865521852325|-1.4877700043864386|1|0|True|1|1
78441|(dimethylsulfamoylamino)benzene|CN(C)S(=O)(=O)Nc1ccccc1|13|200.26300000000003|0.9049|49.41|2|1|0.25|3|1|1|13|0|0.7878940906959789|0.2788286701575819|1.7604234862725612|-1.5689904032762922|1|0|False|1|1
78442|N-(2-ethoxyphenyl)naphthalene-2-carboxamide|CCOc1ccccc1NC(=O)c1ccc2ccccc2c1|22|291.35|4.490800000000003|38.33|2|1|0.1052631578947368|4|3|3|22|0|0.768750594207297|0.4891444734265147|1.5412978764175271|-1.339354767285546|1|0|False|1|1
78443|N-(4-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1|23|307.34900000000005|4.196400000000002|58.56|3|2|0.1052631578947368|4|3|3|23|0|0.7593148191632985|0.6850035762048604|1.6942544582885173|-1.0098107149187958|1|0|False|1|1
78445|N-(6,13-dichloro-2,9-dimethoxy-3-propanoylimino-7H-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl)propanamide|CCC(=O)N=c1cc2oc3c(Cl)c4c(c(Cl)c3nc-2cc1OC)Oc1cc(NC(=O)CC)c(OC)cc1N4|38|557.3900000000002|6.291700000000002|124.28000000000002|8|2|0.2307692307692307|5|5|2|38|0|0.2417293843809226|0.5837796349258504|3.5222393050580854|-0.673069919128579|0|1|False|1|1
78458|2-(phenylcarbamoyl)benzoic acid|O=C(O)c1ccccc1C(=O)Nc1ccccc1|18|241.246|2.637100000000001|66.39999999999999|2|2|0.0|3|2|2|18|0|0.8676040057750659|0.4542887134717077|1.3642181409240417|-0.9687993554425444|1|0|False|1|1
78459|3-quinolin-1-ium-1-ylpropane-1-sulfonate|O=S(=O)([O-])CCC[n+]1cccc2ccccc21|17|251.307|1.0626000000000002|61.080000000000005|3|0|0.25|4|2|2|17|0|0.6027808786463953|0.472693721286031|2.93539350491748|-0.404619646283794|1|0|False|1|1
78460|3-quinolin-1-ium-1-ylpropane-1-sulfonic acid|O=S(=O)(O)CCC[n+]1cccc2ccccc21|17|252.31500000000003|1.4052|58.25000000000001|2|1|0.25|4|2|2|17|0|0.6608057328515772|0.4596860290255041|2.467206004917479|-0.1230046200333235|1|0|False|1|1
78464|tris(2-methoxyphenyl)phosphane|COc1ccccc1P(c1ccccc1OC)c1ccccc1OC|25|352.37000000000006|3.470600000000002|27.69|3|0|0.1428571428571428|6|3|3|25|0|0.6360264919387757|0.5090223069338059|2.1588526506908075|-0.007926635498504|1|0|False|1|1
78469|6-(2-hydroxyethyl)-5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;3-methylsulfanyl-1H-1,2,4-triazol-5-amine|CSc1nc2nc(C)c(CCO)c(=O)n2[nH]1|16|240.288|-0.0172800000000002|83.28|6|2|0.4444444444444444|3|2|2|16|0|0.736799722863974|0.5987548923428611|3.036160363460221|-1.1450709244593502|1|0|False|1|1
78470|6-(2-hydroxyethyl)-5-methyl-2-methylsulfanyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one|CSc1nc2nc(C)c(CCO)c(=O)n2[nH]1|16|240.288|-0.0172800000000002|83.28|6|2|0.4444444444444444|3|2|2|16|0|0.736799722863974|0.5987548923428611|3.036160363460221|-1.1450709244593502|1|0|False|1|1
78474|ethyl(triphenyl)phosphanium;iodide|CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1|21|291.354|4.000400000000004|0.0|0|0|0.1|4|3|3|21|0|0.6373768385762456|0.3514347092902226|2.124791419109215|-0.0121430814409|1|0|False|1|1
78478|4,5,6,7-tetraphenyl-2-benzofuran-1,3-dione|O=C1OC(=O)c2c1c(-c1ccccc1)c(-c1ccccc1)c(-c1ccccc1)c2-c1ccccc1|35|452.5090000000002|7.665200000000006|43.370000000000005|3|0|0.0|4|6|5|35|0|0.2075837608473172|0.4195734222361203|1.8513465352961247|0.1585956137112571|0|0|False|1|1
78483|2-hydroxy-2,2-diphenylacetamide|NC(=O)C(O)(c1ccccc1)c1ccccc1|17|227.263|1.4077999999999995|63.32000000000001|2|2|0.0714285714285714|3|2|2|17|0|0.8322643778986893|0.4365034943628407|1.8993983126097864|-0.3303732639044411|1|0|False|1|1
78488|2-[5-(1H-benzimidazol-2-yl)furan-2-yl]-1H-benzimidazole|c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5[nH]4)o3)nc2c1|23|300.321|4.366200000000002|70.5|3|2|0.0|2|5|5|23|0|0.5084122290420756|0.4466876947424191|2.2699377662848708|-0.6258507328827652|1|0|False|1|1
78489|1-methyl-2-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole|Cn1c(-c2ccc(-c3nc4ccccc4n3C)o2)nc2ccccc21|25|328.37500000000006|4.387000000000002|48.78|5|0|0.1|2|5|5|25|0|0.4828148280195858|0.4285300704792348|2.312296757778329|-0.6261156812338878|1|0|False|1|1
78503|N-(3-nitrophenyl)benzamide|O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1|18|242.234|2.847100000000001|72.24|3|1|0.0|3|2|2|18|0|0.6639821963536657|0.5552553895866565|1.4450579599285651|-1.8084303196553333|1|0|False|1|1
78511|2-(2,4-dichlorophenoxy)pyridine|Clc1ccc(Oc2ccccn2)c(Cl)c1|15|240.089|4.1807000000000025|22.12|2|0|0.0|2|2|2|15|0|0.7848981984247765|0.2718282737620944|1.757768181415722|-1.812099626187987|1|0|False|1|1
78512|disodium;3-[(2,4-dimethylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate|Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc3c2O)c(C)c1|29|434.4510000000002|3.385840000000002|159.35|9|1|0.1111111111111111|4|3|3|29|0|0.4862629641478621|0.4955130869418152|3.323927051698739|-0.7476229739337483|1|0|True|1|1
78513|3-[(2,4-dimethylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid|Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c(C)c1|29|436.46700000000016|4.071040000000003|153.68999999999997|7|3|0.1111111111111111|4|3|3|29|0|0.4112397351789668|0.6016972640422139|2.7486229096869064|-0.7339305291091965|1|0|True|1|1
78520|(4-ethoxyphenyl)-(4-ethoxyphenyl)imino-oxidoazanium|CCOc1ccc(N=[N+]([O-])c2ccc(OCC)cc2)cc1|21|286.331|4.409700000000004|56.89|4|0|0.25|6|2|2|21|0|0.4487470851036367|0.6019983799146005|2.2138174665860166|-0.7935473899887093|1|0|True|1|1
78521|2-(benzylamino)-4-chloro-5-sulfamoylbenzamide|NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1|22|339.8040000000001|1.6984|115.28|4|3|0.0714285714285714|5|2|2|22|0|0.7683459313015303|0.6581780776464723|2.0382995110329105|-1.7034609397783866|1|0|False|1|1
78525|1-ethyl-6-methoxyquinoline-2-thione|CCn1c(=S)ccc2cc(OC)ccc21|15|219.309|3.399290000000001|14.16|3|0|0.25|2|2|2|15|0|0.7185973728135749|0.2958273161981415|2.189889162759961|-0.9600873996076932|1|0|False|1|1
78526|1-ethyl-2-iodoquinolin-1-ium;iodide|CC[n+]1c(I)ccc2ccccc21|13|284.12|2.751800000000001|3.88|0|0|0.1818181818181818|1|2|2|13|0|0.4305241610324427|0.2576983962086474|2.7874580452271207|-0.098197588767723|1|0|True|1|1
78527|1-ethyl-2-iodoquinolin-1-ium|CC[n+]1c(I)ccc2ccccc21|13|284.12|2.751800000000001|3.88|0|0|0.1818181818181818|1|2|2|13|0|0.4305241610324427|0.2576983962086474|2.7874580452271207|-0.098197588767723|1|0|True|1|1
78530|3,4-diphenylfuran-2,5-dione|O=C1OC(=O)C(c2ccccc2)=C1c1ccccc1|19|250.253|2.6808000000000005|43.370000000000005|3|0|0.0|2|3|2|19|0|0.6076235885747713|0.3933229033975291|1.9174505176101315|0.3123432229047369|1|0|False|1|1
78538|5-ethylsulfanyl-2-methoxybenzoic acid|CCSc1ccc(OC)c(C(=O)O)c1|14|212.27|2.5054|46.53|3|1|0.3|4|1|1|14|0|0.7788404850908694|0.3693207985644667|1.895993946016024|-1.1425116703057356|1|0|False|1|1
78540|2,6-dicyclohexylphenol|Oc1c(C2CCCCC2)cccc1C1CCCCC1|19|258.40500000000003|5.487600000000004|20.23|1|1|0.6666666666666666|2|3|1|19|0|0.7435534474878243|0.1917141162724276|2.10123740506298|0.2763438137341316|0|0|False|1|1
78544|3-amino-9,10-dioxoanthracene-2-carboxylic acid|Nc1cc2c(cc1C(=O)O)C(=O)c1ccccc1C2=O|20|267.24|1.7424000000000002|97.46|4|2|0.0|1|3|2|20|0|0.6543468757644166|0.5590275231423352|2.0544114597271026|0.1059796831431249|1|0|True|1|1
78545|2-methyl-4-nitro-1-oxidoquinolin-1-ium|Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-]|15|204.185|1.6898199999999994|70.08|3|0|0.1|1|2|2|15|0|0.3069120086988118|0.3793665930324537|2.686961261393036|-0.6014179680133733|1|0|True|1|1
78547|N-(4-nitrophenyl)-3-oxobutanamide|CC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1|16|222.2|1.5124|89.31|4|1|0.2|4|1|1|16|0|0.474677475419292|0.4591698162794739|1.7913198528080816|-1.4697308891389875|1|0|False|1|1
78551|diethyl-methyl-[2-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)ethyl]azanium;iodide|CC[N+](C)(CC)CCN1c2ccccc2C(=O)N(C)c2ccccc21|25|338.4750000000001|3.901100000000003|23.550000000000004|2|0|0.3809523809523809|5|3|2|25|0|0.772067040040157|0.3569805965356194|2.5785009065063136|-0.3250470345530479|1|0|False|1|1
78552|diethyl-methyl-[2-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)ethyl]azanium|CC[N+](C)(CC)CCN1c2ccccc2C(=O)N(C)c2ccccc21|25|338.4750000000001|3.901100000000003|23.550000000000004|2|0|0.3809523809523809|5|3|2|25|0|0.772067040040157|0.3569805965356194|2.5785009065063136|-0.3250470345530479|1|0|False|1|1
78553|2-bromoethylsulfanylbenzene|BrCCSc1ccccc1|10|217.13100000000003|3.1736000000000013|0.0|1|0|0.25|3|1|1|10|0|0.5531016795043389|0.2192599064474956|2.0054163162776355|-1.0264775757976397|1|0|False|1|1
78556|5-ethylsulfonyl-2-methoxybenzoic acid|CCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1|16|244.268|1.187|80.67|4|1|0.3|4|1|1|16|0|0.8599087585949152|0.4706041900891404|1.8305946291944848|-1.344231059543144|1|0|False|1|1
78559|2,5-diphenyl-4H-pyrazol-3-one|O=C1CC(c2ccccc2)=NN1c1ccccc1|18|236.274|2.827600000000001|32.67|2|0|0.0666666666666666|2|3|2|18|0|0.7887445114690119|0.2945414588712335|1.907844163292351|-0.9693124178902222|1|0|False|1|1
78564|1,4-bis(4-tert-butylanilino)-5,8-dihydroxyanthracene-9,10-dione|CC(C)(C)c1ccc(Nc2ccc(Nc3ccc(C(C)(C)C)cc3)c3c2C(=O)c2c(O)ccc(O)c2C3=O)cc1|40|534.6560000000004|7.955400000000008|98.66|6|4|0.2352941176470588|4|5|4|40|0|0.1746642346770827|0.5232843587264309|2.5101439935627585|-0.116035463963045|0|1|True|1|1
78566|6-amino-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione|C=CCn1c(N)cc(=O)n(CC=C)c1=O|15|207.23299999999995|-0.0358|70.02|5|1|0.2|4|1|1|15|0|0.7043750044680719|0.4553406963281594|2.818830426496225|-0.8648275478033799|1|0|False|1|1
78573|2,5-dibutoxy-4-morpholin-4-ylbenzenediazonium;chloride|CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1[N+]#N|24|334.44|4.365580000000004|59.080000000000005|5|0|0.6666666666666666|9|2|1|24|0|0.4957149993645507|0.401461498256603|2.5229124026522243|-0.6913780739003165|1|0|True|1|1
78574|2,5-dibutoxy-4-morpholin-4-ylbenzenediazonium|CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1[N+]#N|24|334.44|4.365580000000004|59.080000000000005|5|0|0.6666666666666666|9|2|1|24|0|0.4957149993645507|0.401461498256603|2.5229124026522243|-0.6913780739003165|1|0|True|1|1
78582|4-[(5-chloro-2-hydroxyphenyl)diazenyl]benzene-1,3-diol|Oc1ccc(N=Nc2cc(Cl)ccc2O)c(O)c1|18|264.668|3.872200000000001|85.41000000000001|5|3|0.0|2|2|2|18|0|0.7197741714300359|0.5829974315917636|2.5757455798380686|-0.3914255154595611|1|0|True|1|1
78583|4-[(2-hydroxyphenyl)diazenyl]benzene-1,3-diol|Oc1ccc(N=Nc2ccccc2O)c(O)c1|17|230.22300000000004|3.2188000000000017|85.41000000000001|5|3|0.0|2|2|2|17|0|0.6921225521826397|0.560499620409461|2.512967543379018|-0.0813008490675352|1|0|True|1|1
78584|2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidine|FC(F)=C(F)CCSc1ncccn1|14|220.219|3.0364000000000013|25.78|3|0|0.25|4|1|1|14|0|0.5757927500334555|0.2710894234463402|2.8816332484140315|-1.738547728584722|1|0|False|1|1
78585|4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)pyrimidine|Cc1ccnc(SCCC(F)=C(F)F)n1|15|234.246|3.344820000000001|25.78|3|0|0.3333333333333333|4|1|1|15|0|0.5898812040912331|0.2756277862120477|2.8963860268714594|-1.872729760315728|1|0|False|1|1
78591|4-[morpholin-4-yl(phenoxy)phosphoryl]morpholine|O=P(Oc1ccccc1)(N1CCOCC1)N1CCOCC1|21|312.30600000000004|1.8379|51.24|4|0|0.5714285714285714|4|3|1|21|0|0.7908598575138492|0.4060905136925316|2.7660086328391174|-0.4100681328854285|1|0|False|1|1
78592|amino-[2-[4-[[2,5-dichloro-4-(dimethylsulfamoyl)phenyl]diazenyl]-N-ethylanilino]ethyl]-dimethylazanium;chloride|CCN(CC[N+](C)(C)N)c1ccc(N=Nc2cc(Cl)c(S(=O)(=O)N(C)C)cc2Cl)cc1|31|488.46500000000015|4.435500000000004|91.36|6|1|0.4|9|2|2|31|0|0.2446480634973642|0.7016390872807672|3.184965427420747|-1.4161363005598484|1|0|True|1|1
78593|amino-[2-[4-[[2,5-dichloro-4-(dimethylsulfamoyl)phenyl]diazenyl]-N-ethylanilino]ethyl]-dimethylazanium|CCN(CC[N+](C)(C)N)c1ccc(N=Nc2cc(Cl)c(S(=O)(=O)N(C)C)cc2Cl)cc1|31|488.46500000000015|4.435500000000004|91.36|6|1|0.4|9|2|2|31|0|0.2446480634973642|0.7016390872807672|3.184965427420747|-1.4161363005598484|1|0|True|1|1
78594|3-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]pentane-2,4-dione|CCOc1ccc2nc(N=NC(C(C)=O)C(C)=O)sc2c1|21|305.359|3.3253000000000013|80.98|7|0|0.3571428571428571|6|2|2|21|0|0.6052725659370297|0.5453288877553685|2.7929473339600204|-1.2771098309296576|1|0|True|1|1
78600|4-chloro-10H-anthracen-9-one|O=C1c2ccccc2Cc2c(Cl)cccc21|16|228.678|3.475200000000002|17.07|1|0|0.0714285714285714|0|3|2|16|0|0.5758784354636132|0.1889549471964282|1.985274227856694|-0.399978751317625|1|0|False|1|1
78601|3-chloro-10H-anthracen-9-one|O=C1c2ccccc2Cc2cc(Cl)ccc21|16|228.678|3.475200000000002|17.07|1|0|0.0714285714285714|0|3|2|16|0|0.5758784354636132|0.1889549471964282|1.8387006492613749|-0.4838434546196812|1|0|False|1|1
78602|2-[(4-chlorophenyl)methyl]benzoic acid|O=C(O)c1ccccc1Cc1ccc(Cl)cc1|17|246.693|3.629000000000002|37.3|1|1|0.0714285714285714|3|2|2|17|0|0.8980319047729889|0.3323599496557184|1.5237665818405564|-0.5465350569765411|1|0|False|1|1
78603|2-(2-phenylethyl)benzoic acid|O=C(O)c1ccccc1CCc1ccccc1|17|226.275|3.1700000000000017|37.3|1|1|0.1333333333333333|4|2|2|17|0|0.8689745195712831|0.3422221568904046|1.465736597539145|-0.124332284729447|1|0|False|1|1
78613|1-methoxy-4-nitronaphthalene|COc1ccc([N+](=O)[O-])c2ccccc12|15|203.197|2.7566000000000006|52.370000000000005|3|0|0.0909090909090909|2|2|2|15|0|0.5566113234670288|0.3930352839584214|1.6888990528698518|-0.8640453045959734|1|0|False|1|1
78614|2-methoxy-1-nitronaphthalene|COc1ccc2ccccc2c1[N+](=O)[O-]|15|203.197|2.756600000000001|52.370000000000005|3|0|0.0909090909090909|2|2|2|15|0|0.5566113234670288|0.3930352839584214|1.80513092100172|-0.5843699581280534|1|0|False|1|1
78617|6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid;hydrochloride|COc1ccc(C(=O)Cc2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC|32|445.4680000000003|2.6688|103.76000000000002|8|1|0.391304347826087|10|3|2|32|0|0.5528491335703023|0.4687734300597619|2.790418910228105|0.6089793523636811|1|0|False|1|1
78620|11-methyl-6H-benzo[b][1]benzazepin-5-one|CN1c2ccccc2CC(=O)c2ccccc21|17|223.275|3.1933000000000016|20.31|2|0|0.1333333333333333|0|3|2|17|0|0.6832486215407397|0.2334332375146453|1.951951354211044|-0.124738568063047|1|0|False|1|1
78622|N,N-dimethyl-3-thioxanthen-9-ylidenepropan-1-amine;hydrochloride|CN(C)CCC=C1c2ccccc2Sc2ccccc21|20|281.42400000000004|4.534600000000004|3.24|2|0|0.2222222222222222|3|3|2|20|0|0.6934192475922085|0.3996684799141963|2.3243826388927644|-0.4884346177996448|1|0|True|1|1
78641|7-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one|Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2|19|251.289|2.0583|67.47999999999999|3|2|0.0666666666666666|1|3|2|19|0|0.7616612253294931|0.4826296260353388|2.266231321146895|-0.1902342157085736|1|0|False|1|1
78643|2-N-(5-aminopyridin-2-yl)pyridine-2,5-diamine|Nc1ccc(Nc2ccc(N)cn2)nc1|15|201.233|1.3845999999999998|89.85|5|3|0.0|2|2|2|15|0|0.6825924840169327|0.5285488017017038|2.297452617909462|-0.8565850225335198|1|0|True|1|1
78647|3-diethoxyphosphinothioyloxychromen-2-one|CCOP(=S)(OCC)Oc1cc2ccccc2oc1=O|20|314.2990000000001|3.4693000000000023|57.9|6|0|0.3076923076923077|6|2|2|20|0|0.6009101261694374|0.601656401033665|2.708665245940889|0.18900906903923|1|0|False|1|1
78649|trimethyl(3-phenanthridin-5-ium-5-ylpropyl)azanium;dibromide|C[N+](C)(C)CCC[n+]1cc2ccccc2c2ccccc21|21|280.415|3.376800000000002|3.88|0|0|0.3157894736842105|4|3|3|21|0|0.3917740740315014|0.3464857303379259|2.621349005047556|0.3612266849155619|1|0|False|1|1
78650|trimethyl(3-phenanthridin-5-ium-5-ylpropyl)azanium|C[N+](C)(C)CCC[n+]1cc2ccccc2c2ccccc21|21|280.415|3.376800000000002|3.88|0|0|0.3157894736842105|4|3|3|21|0|0.3917740740315014|0.3464857303379259|2.621349005047556|0.3612266849155619|1|0|False|1|1
78651|(2-amino-4-methylphenyl)-phenylmethanone|Cc1ccc(C(=O)c2ccccc2)c(N)c1|16|211.264|2.8082200000000004|43.09|2|1|0.0714285714285714|2|2|2|16|0|0.6127753630507203|0.3672008656799944|1.595763859963716|-0.6805756061309686|1|0|True|1|1
78652|1-[2,4-bis(phenylmethoxy)phenyl]-2-methoxyethanone|COCC(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1|27|362.42500000000007|4.673700000000004|44.760000000000005|4|0|0.1739130434782608|9|3|3|27|0|0.518855552182488|0.5784039817044604|1.821316614223612|-0.5232913355238703|1|0|False|1|1
78659|3,4-dibromo-5-(hydroxymethyl)benzene-1,2-diol|OCc1cc(O)c(O)c(Br)c1Br|12|297.92999999999995|2.1151|60.69|3|3|0.1428571428571428|1|1|1|12|0|0.6959539499851227|0.3202388790389551|2.76448448944754|1.7862061943242915|1|0|True|1|1
78661|[2-(methylamino)-5-nitrophenyl]-phenylmethanone|CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1|19|256.261|2.867500000000001|72.24000000000001|4|1|0.0714285714285714|4|2|2|19|0|0.5183426805363889|0.6902665185028466|1.8156062729875089|-1.2706911421030318|1|0|True|1|1
78662|2-(bromomethyl)-1,3,4-trichlorobenzene|Clc1ccc(Cl)c(CBr)c1Cl|11|274.372|4.541700000000001|0.0|0|0|0.1428571428571428|1|1|1|11|0|0.5207013598496878|0.1814736436224292|2.2626740763502795|-0.9212543035785544|1|0|False|1|1
78664|1-N-pentyl-4-N-phenylbenzene-1,4-diamine|CCCCCNc1ccc(Nc2ccccc2)cc1|19|254.37700000000004|5.032300000000004|24.06|2|2|0.2941176470588235|7|2|2|19|0|0.6768832235857415|0.3994634987688757|1.551050591876164|-0.7469189066757841|0|0|True|1|1
78665|1,4-bis(4-nitrosophenyl)piperazine|O=Nc1ccc(N2CCN(c3ccc(N=O)cc3)CC2)cc1|22|296.33000000000004|3.809000000000003|65.34|6|0|0.25|4|3|2|22|0|0.8046518160502328|0.5836598744326872|2.2976066942453013|-0.7522287256464956|1|0|True|1|1
78669|5-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid|CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C1|40|570.796|9.079800000000004|96.27|5|1|0.5625|20|3|2|40|0|0.1264740047988132|0.5887386433211008|2.7534909641746346|-0.3485614446111125|0|0|False|1|1
78672|1-methyl-4-methylsulfanylsulfonylbenzene|CSS(=O)(=O)c1ccc(C)cc1|12|202.3|2.04672|34.14|3|0|0.25|2|1|1|12|0|0.6882452009000309|0.2472203981406498|2.295960792177068|-1.0050310884678997|1|0|False|1|1
78673|1-[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone|C=C(C)C1Cc2cc(C(C)=O)ccc2O1|15|202.253|2.768800000000001|26.3|2|0|0.3076923076923077|2|2|1|15|2|0.544181486947341|0.1912262633580765|2.7153941634568604|0.74233114618078|1|0|False|1|1
78674|2,5-diethoxy-4-morpholin-4-ylbenzenediazonium;tetrafluoroborate|CCOc1cc(N2CCOCC2)c(OCC)cc1[N+]#N|20|278.33199999999994|2.805180000000001|59.080000000000005|5|0|0.5714285714285714|5|2|1|20|0|0.7750512687750067|0.4345587528529725|2.506696362193056|-0.94754082309443|1|0|True|1|1
78677|acetic acid;1-N,4-N-bis[2-(2-chlorophenyl)ethyl]cyclohexane-1,4-diamine|Clc1ccccc1CCNC1CCC(NCCc2ccccc2Cl)CC1|26|391.3860000000001|5.269000000000005|24.06|2|2|0.4545454545454545|8|3|2|26|0|0.6407565411380707|0.4413656316163645|2.098537586629652|-0.6974538039882614|0|0|False|1|1
78678|1-N,4-N-bis[2-(2-chlorophenyl)ethyl]cyclohexane-1,4-diamine|Clc1ccccc1CCNC1CCC(NCCc2ccccc2Cl)CC1|26|391.3860000000001|5.269000000000005|24.06|2|2|0.4545454545454545|8|3|2|26|0|0.6407565411380707|0.4413656316163645|2.098537586629652|-0.6974538039882614|0|0|False|1|1
78680|1-(4-bromophenyl)butan-1-one|CCCC(=O)c1ccc(Br)cc1|12|227.101|3.4319000000000024|17.07|1|0|0.3|3|1|1|12|0|0.7226431290522844|0.1614700493415956|1.5664352677015447|-0.5043558168101501|1|0|False|1|1
78682|4-butyl-1,2-diphenylpyrazolidine-3,5-dione;piperazine|CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O|23|308.3810000000001|3.7878000000000025|40.620000000000005|2|0|0.2631578947368421|5|3|2|23|0|0.7885515763199019|0.3946908364526096|2.2602978149318744|0.1295609967971999|1|0|True|1|1
78685|disodium;3-[[2-acetamido-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonate|CC(=O)Nc1cc(Nc2nc(N)nc(Cl)n2)ccc1N=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1|39|590.9870000000002|3.186000000000001|244.94|14|3|0.0476190476190476|7|4|4|39|0|0.2072375909236622|0.3683154938757054|3.506446227479123|-1.1784812700295897|0|0|True|1|1
78687|2-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]-4-methylbenzenesulfonic acid|Cc1ccc(S(=O)(=O)O)c(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)c1|30|487.3310000000003|4.105420000000001|126.56|6|3|0.0476190476190476|3|4|3|30|0|0.2933555358239559|0.7016216818031504|2.5557402616312483|-0.4989619547669165|1|1|True|1|1
78690|4,5-dimethoxy-2-nitrobenzoic acid|COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC|16|227.172|1.3101999999999998|98.9|5|1|0.2222222222222222|4|1|1|16|0|0.614498251740452|0.4692274484995308|1.826599024798881|-0.6661550616857377|1|0|False|1|1
78691|4-[[3-chloro-4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]diazenyl]-2-methylphenol|Cc1cc(N=Nc2ccc(N=Nc3ccc(O)c(C)c3)c(Cl)c2)ccc1O|27|380.835|7.198840000000006|89.9|6|2|0.1|4|3|3|27|0|0.4682796633107617|0.8296315390812968|2.85442697398377|-0.4633781812901815|0|0|True|1|1
78694|2,3,5,6-tetrachloro-1H-pyridin-4-one|O=c1c(Cl)c(Cl)[nH]c(Cl)c1Cl|11|232.881|2.9885|32.86|1|1|0.0|0|1|1|11|0|0.6859402168001009|0.1847596113277548|3.2879635231104167|0.0826557755959272|1|0|False|1|1
78707|bis(3,4-diaminophenyl)methanone|Nc1ccc(C(=O)c2ccc(N)c(N)c2)cc1N|18|242.282|1.2464000000000002|121.15|5|4|0.0|2|2|2|18|0|0.4660909974866753|0.4008499808526886|2.209689837294896|-0.2706525271462777|0|0|False|1|1
78711|N-(4-ethoxyphenyl)-3-hydroxy-4-[(2,4,5-trichlorophenyl)diazenyl]naphthalene-2-carboxamide|CCOc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)c(Cl)cc3Cl)c2O)cc1|34|514.7960000000002|8.572|83.28|5|2|0.08|6|4|4|34|0|0.199554281376432|0.8310448708640245|2.557431092423016|-0.9861897080869092|0|1|True|1|1
78712|5-bromo-2-[2-(diethylamino)ethoxy]-N-phenylbenzamide|CCN(CC)CCOc1ccc(Br)cc1C(=O)Nc1ccccc1|24|391.3090000000001|4.422000000000003|41.57|3|1|0.3157894736842105|8|2|2|24|0|0.7244054805062194|0.6097613553564875|1.8530832564787048|-1.691669489670396|1|0|False|1|1
78713|3-methyl-4-[(2-methylphenyl)diazenyl]aniline|Cc1ccccc1N=Nc1ccc(N)cc1C|17|225.295|4.301040000000003|50.74|3|1|0.1428571428571428|2|2|2|17|0|0.6008050688597392|0.479237045501843|2.2354646587636324|-0.8977553525753293|1|0|True|1|1
78717|4-bromobenzenesulfonic acid|O=S(=O)(O)c1ccc(Br)cc1|11|237.074|1.6958000000000002|54.370000000000005|2|1|0.0|1|1|1|11|0|0.7559403954300252|0.2593071211642438|1.6785860126898022|-0.8427166838255455|1|0|False|1|1
78723|2-(naphthalene-1-carbonyl)benzoic acid|O=C(O)c1ccccc1C(=O)c1cccc2ccccc12|21|276.291|3.769000000000002|54.37|2|1|0.0|3|3|3|21|0|0.7407602393282652|0.4977771705100937|1.63827208197063|-0.3374724418588619|1|0|False|1|1
78725|2-phenylquinoxaline|c1ccc(-c2cnc3ccccc3n2)cc1|16|206.248|3.296800000000001|25.78|2|0|0.0|1|3|3|16|0|0.6101536066340421|0.2774218454419449|1.5341196291944854|-1.1102128276309438|1|0|False|1|1
78728|5-bromo-6-methyl-1,3-benzodioxole|Cc1cc2c(cc1Br)OCO2|11|215.046|2.4862200000000003|18.46|2|0|0.25|0|2|1|11|0|0.6613289705793981|0.1594507603394667|2.048100584436188|-0.1477370420496272|1|0|False|1|1
78731|2-bromo-1-(4-hydroxy-3-nitrophenyl)ethanone|O=C(CBr)c1ccc(O)c([N+](=O)[O-])c1|14|260.043|1.8780000000000003|80.44|4|1|0.125|3|1|1|14|0|0.3890882378934104|0.4597191675174171|2.219968735380288|-0.8748419019332857|1|0|False|1|1
78732|6-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one|O=c1[nH]c2ccc(S(=O)(=O)CCO)cc2o1|16|243.23999999999995|-0.1129000000000001|100.37|5|2|0.2222222222222222|3|2|2|16|0|0.7827665447440731|0.6254336435914757|2.5224806431805007|-1.128141411749313|1|0|False|1|1
78733|1-(benzenesulfonyl)piperidine|O=S(=O)(c1ccccc1)N1CCCCC1|15|225.3129999999999|1.8612|37.38|2|0|0.4545454545454545|2|2|1|15|0|0.7701203039723153|0.2106343402375538|1.482857626854008|-1.9385489642711404|1|0|False|1|1
78742|1-(4-chlorophenyl)-2,5-dimethylpyrrole|Cc1ccc(C)n1-c1ccc(Cl)cc1|14|205.688|3.7475400000000025|4.93|1|0|0.1666666666666666|1|2|2|14|0|0.668493943423489|0.264838282256581|1.7599953785915474|-1.6666079150230646|1|0|True|1|1
78743|trisodium;5-amino-4-hydroxy-3-[(1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate|Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc4ccccc4c3S(=O)(=O)[O-])c(O)c12|36|550.5280000000002|2.4085000000000014|242.57|13|2|0.0|5|4|4|36|0|0.2073819095337707|0.4174906795919829|3.760855919931185|-0.40725437719835|0|0|True|1|1
78745|4-(4-chlorophenyl)-1-methyl-3,6-dihydro-2H-pyridine|CN1CC=C(c2ccc(Cl)cc2)CC1|14|207.70399999999995|3.0589000000000013|3.24|1|0|0.3333333333333333|1|2|1|14|0|0.6844158502061845|0.1872290068184308|2.033692124153676|-0.4928337727744928|1|0|False|1|1
78751|dichlorozinc;2,5-dimethoxy-4-morpholin-4-ylbenzenediazonium;chloride|COc1cc(N2CCOCC2)c(OC)cc1[N+]#N|18|250.278|2.02498|59.080000000000005|5|0|0.5|3|2|1|18|0|0.7680403290912605|0.386512937016909|2.478537597937615|-0.852003639529089|1|0|False|1|1
78752|2,5-dimethoxy-4-morpholin-4-ylbenzenediazonium|COc1cc(N2CCOCC2)c(OC)cc1[N+]#N|18|250.278|2.02498|59.080000000000005|5|0|0.5|3|2|1|18|0|0.7680403290912605|0.386512937016909|2.478537597937615|-0.852003639529089|1|0|False|1|1
78754|(2S)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid|CC(C)(C)OC(=O)NC(CSCc1ccccc1)C(=O)O|21|311.403|2.8977000000000004|75.63|4|2|0.4666666666666667|6|1|1|21|2|0.8446031123670109|0.5439208094024326|2.404168553699707|-0.6209491354643666|1|0|False|1|1
78755|6-butylsulfanyl-7H-purine|CCCCSc1ncnc2nc[nH]c12|14|208.29|2.2451|54.46|4|1|0.4444444444444444|4|2|2|14|0|0.4754043602853529|0.6248696705186562|2.591953005954803|-1.3185945697606|1|0|False|1|1
78757|bis(2,3,4,5,6-pentafluorophenyl)-phenylphosphane|Fc1c(F)c(F)c(P(c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F|29|442.1920000000001|4.835800000000001|0.0|0|0|0.0|3|3|3|29|0|0.2359785429427704|0.3775469599201095|2.8265586301942687|-0.2088116415173827|1|0|False|1|1
78766|3-(2-chloroethyl)-1H-quinazoline-2,4-dione|O=c1[nH]c2ccccc2c(=O)n1CCCl|15|224.647|0.9286|54.86|3|1|0.2|2|2|2|15|0|0.7719551833646416|0.4695254791550143|2.0493803715511696|-1.0902425100957935|1|0|False|1|1
78767|N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide|CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Sc3nnnn3-c3ccccc3)c3ccccc3c2O)c(C(C)(C)CC)c1|47|651.8769999999998|8.636500000000005|102.16|8|2|0.3684210526315789|14|5|5|47|0|0.1159257032999002|0.3223567937860599|3.0168502293338806|-1.2640779164774685|0|1|False|1|1
78769|2-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole|c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)c4ccccc34)nc2c1|28|362.3880000000001|6.456200000000004|52.06|4|0|0.0|2|6|6|28|0|0.3547685863395436|0.3451730663726326|2.05078548780177|-0.5942380706453179|0|0|False|1|1
78773|1,3-dimethyl-7-(morpholin-4-ylmethyl)purine-2,6-dione|Cn1c(=O)c2c(ncn2CN2CCOCC2)n(C)c1=O|20|279.29999999999995|-1.276599999999998|74.29|8|0|0.5833333333333334|2|3|2|20|0|0.6846056577889844|0.3641655740186093|2.505220740446383|-1.6550045344010047|1|0|False|1|1
78774|1-benzylpyridin-1-ium-3-carboxamide;chloride|NC(=O)c1ccc[n+](Cc2ccccc2)c1|16|213.26|1.1213|46.970000000000006|1|1|0.0769230769230769|3|2|2|16|0|0.7630027515489699|0.3301814181610314|2.101398308124251|-0.5332981193289188|1|0|False|1|1
78775|1-benzylpyridin-1-ium-3-carboxamide|NC(=O)c1ccc[n+](Cc2ccccc2)c1|16|213.26|1.1213|46.970000000000006|1|1|0.0769230769230769|3|2|2|16|0|0.7630027515489699|0.3301814181610314|2.101398308124251|-0.5332981193289188|1|0|False|1|1
78776|N-(7-chloro-9H-fluoren-2-yl)acetamide|CC(=O)Nc1ccc2c(c1)Cc1cc(Cl)ccc1-2|18|257.72|3.869600000000002|29.1|1|1|0.1333333333333333|1|3|2|18|0|0.7044872667569393|0.2730523183893464|1.9139620323267543|-1.17434329987715|1|0|False|1|1
78779|N-(4-amino-5-chloro-2-hydroxyphenyl)benzamide|Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl|18|262.696|2.8801000000000005|75.35|3|3|0.0|2|2|2|18|0|0.575355690583687|0.4827088359371741|1.7980458875303746|-1.1812695131874278|1|0|False|1|1
78780|2-(4-butoxy-3-methylphenyl)acetamide|CCCCOc1ccc(CC(N)=O)cc1C|16|221.29999999999995|2.20172|52.32|2|1|0.4615384615384615|6|1|1|16|0|0.748602886975151|0.3223498499044256|1.7894998739497314|-0.769062198703625|1|0|False|1|1
78781|2-phenylpyrene|c1ccc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc1|22|278.354|6.251000000000004|0.0|0|0|0.0|1|5|5|22|0|0.3177760896404436|0.2059256850140776|1.762073652287258|-0.0830865223486636|0|0|False|1|1
78786|2-bromo-6-methoxynaphthalene|COc1ccc2cc(Br)ccc2c1|13|237.096|3.6109000000000018|9.23|1|0|0.0909090909090909|1|2|2|13|0|0.7356047822198881|0.1717361645476998|1.519262619031693|-0.5569593444918769|1|0|False|1|1
78789|2-diphenylphosphanylethynyl(diphenyl)phosphane|C(#CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1|28|394.39400000000006|5.170600000000004|0.0|0|0|0.0|4|4|4|28|0|0.3309276804491839|0.3432712291832809|2.499435880139602|-0.0740877396698607|0|0|False|1|1
78793|3,9-bis(furan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane|c1coc(C2OCC3(CO2)COC(c2ccco2)OC3)c1|21|292.28700000000003|2.6500000000000004|63.2|6|0|0.4666666666666667|2|4|2|21|0|0.8476099963388103|0.5043172636364008|3.692542295747131|0.0331094446631619|1|0|False|1|1
78795|1-phenyl-5-[(1-phenyltetrazol-5-yl)disulfanyl]tetrazole|c1ccc(-n2nnnc2SSc2nnnn2-c2ccccc2)cc1|24|354.4240000000001|2.4374|87.19999999999999|10|0|0.0|5|4|4|24|0|0.5051043021210553|0.3783671327965638|2.4104135732207883|-1.4932720711774623|1|0|False|1|1
78799|6-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(-c2cccc(-c3nc(N)nc(N)n3)c2)n1|22|296.298|-0.2806000000000001|181.42|10|4|0.0|2|3|3|22|0|0.4902162030825672|0.2167418303131083|2.3919609746423234|-0.7686980836368545|0|0|False|1|1
78802|4,6-dinitro-1-oxido-2,1,3-benzoxadiazol-1-ium|O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1|16|226.104|0.2775999999999997|139.25|7|0|0.0|2|2|2|16|0|0.4063393021562424|0.3592047881477286|3.2115101927007466|-1.1411089565101251|1|0|False|1|1
78831|1-bromo-2,3,4,5,6-pentamethylbenzene|Cc1c(C)c(C)c(Br)c(C)c1C|12|227.145|3.991200000000004|0.0|0|0|0.4545454545454545|0|1|1|12|0|0.6281401221658288|0.1654878636569058|2.104658945165868|-0.217746337879975|1|0|False|1|1
78838|(2-chlorophenyl)-phenylmethanone|O=C(c1ccccc1)c1ccccc1Cl|15|216.667|3.571000000000001|17.07|1|0|0.0|2|2|2|15|0|0.7018029704350378|0.2091096150689642|1.3103570901813768|-1.0070741492650666|1|0|False|1|1
78843|2-[[(2-benzamido-4-methoxy-5-methylphenyl)diazenyl]-methylamino]acetic acid|COc1cc(NC(=O)c2ccccc2)c(N=NN(C)CC(=O)O)cc1C|26|356.3820000000002|3.271020000000001|103.59|5|2|0.2222222222222222|7|2|2|26|0|0.5852124176357059|0.8054195912851757|2.446033335617507|-0.7773926034695425|1|0|True|1|1
78844|N-(4-chloro-2-methoxy-5-methylphenyl)-3-hydroxynaphthalene-2-carboxamide|COc1cc(Cl)c(C)cc1NC(=O)c1cc2ccccc2cc1O|24|341.79400000000004|4.768120000000003|58.56|3|2|0.1052631578947368|3|3|3|24|0|0.7211654330877685|0.6728960132428919|1.927310645551442|-1.1326460352323335|1|0|False|1|1
78846|2-[[(4-benzamido-2,5-diethoxyphenyl)diazenyl]-methylamino]ethanesulfonic acid|CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N=NN(C)CCS(=O)(=O)O|31|450.5170000000002|3.5546000000000024|129.89|7|2|0.35|11|2|2|31|0|0.3040592016897851|0.4977794832404304|2.6752203404539188|-0.9342896193996292|1|0|True|1|1
78851|1-[4-(2-phenylphenyl)phenyl]ethanone|CC(=O)c1ccc(-c2ccccc2-c2ccccc2)cc1|21|272.347|5.223200000000004|17.07|1|0|0.05|3|3|3|21|0|0.5970599289475542|0.2641275948840579|1.4450607704952212|-0.229512104338619|0|0|False|1|1
78852|bismuth;2,4,6-tribromophenolate|[O-]c1c(Br)cc(Br)cc1Br|10|329.793|3.0477|23.06|1|0|0.0|0|1|1|10|0|0.717206569433122|0.1581507358200541|3.322401319338236|-0.32381537396131|1|0|False|1|1
78854|1-chloro-4-(4-chlorophenyl)sulfanylbenzene|Clc1ccc(Sc2ccc(Cl)cc2)cc1|15|255.169|5.144600000000002|0.0|1|0|0.0|2|2|2|15|0|0.7150652190950024|0.2997205198409571|1.570634297219927|-1.0143798708394731|0|0|False|1|1
78855|trisodium;naphthalene-1,3,6-trisulfonate|O=S(=O)([O-])c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2c1|22|365.342|-0.4478999999999997|171.6|9|0|0.0|3|2|2|22|0|0.6528437037485401|0.3078335250978385|3.5770642478750165|-0.5475658069088772|1|0|False|1|1
78859|1-(2,4-dimethylphenyl)sulfonyl-2,4-dimethylbenzene|Cc1ccc(S(=O)(=O)c2ccc(C)cc2C)c(C)c1|19|274.385|3.7530800000000033|34.14|2|0|0.25|2|2|2|19|0|0.8354166171022891|0.3119355260273546|1.917724961624064|-0.9750776437473052|1|0|False|1|1
78870|2-bromo-1-methoxy-4-nitrobenzene|COc1ccc([N+](=O)[O-])cc1Br|12|232.033|2.3659|52.370000000000005|3|0|0.1428571428571428|2|1|1|12|0|0.5804411639100497|0.2851226481151466|1.737311753715531|-1.282437906128458|1|0|False|1|1
78885|1,3-bis(3-isocyanato-4-methylphenyl)urea|Cc1ccc(NC(=O)Nc2ccc(C)c(N=C=O)c2)cc1N=C=O|24|322.32400000000007|3.8820400000000026|99.99|5|2|0.1176470588235294|4|2|2|24|0|0.6594803937953297|0.7630379011745472|2.7196433665617743|-0.9270785052462834|1|0|False|1|1
78889|1-bromo-4-[1-(4-bromophenyl)-2,2-dichloroethyl]benzene|ClC(Cl)C(c1ccc(Br)cc1)c1ccc(Br)cc1|18|408.948|6.147200000000002|0.0|0|0|0.1428571428571428|3|2|2|18|0|0.534310428247768|0.3357684939624142|2.187754195222684|-0.0871504821555611|0|0|False|1|1
78895|3,3-dimethyl-2-methylidene-1-phenylindole|C=C1N(c2ccccc2)c2ccccc2C1(C)C|18|235.33|4.629600000000004|3.24|1|0|0.1764705882352941|1|3|2|18|0|0.6962407002557055|0.2736035341823799|2.1746172359466645|-0.2468402796099388|1|0|False|1|1
78898|N-(3-morpholin-4-ylpropyl)naphthalen-1-amine|c1ccc2c(NCCCN3CCOCC3)cccc2c1|20|270.376|2.974000000000001|24.5|3|1|0.4117647058823529|5|3|2|20|0|0.8453879508318562|0.487788901963968|1.8052742569299003|-1.5715218274352702|1|0|False|1|1
78899|N',N'-dimethyl-N-naphthalen-1-ylpropane-1,3-diamine|CN(C)CCCNc1cccc2ccccc12|17|228.33900000000003|3.203400000000001|15.27|2|1|0.3333333333333333|5|2|2|17|0|0.7905392308782564|0.3442271388211836|1.7030031595485615|-1.2056406538049529|1|0|False|1|1
78905|2-(3-aminophenyl)sulfonylethanol|Nc1cccc(S(=O)(=O)CCO)c1|13|201.247|0.0348|80.39|4|2|0.25|3|1|1|13|0|0.6762494230996804|0.4214639753859695|2.117804585173662|-1.286937751519208|1|0|False|1|1
78906|2-(4-aminophenyl)sulfonylethanol|Nc1ccc(S(=O)(=O)CCO)cc1|13|201.247|0.0347999999999997|80.39|4|2|0.25|3|1|1|13|0|0.6762494230996804|0.4214639753859695|2.001540409349486|-1.0548292130013617|1|0|False|1|1
78908|1-(4-octoxyphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride|CCCCCCCCOc1ccc(C(=O)CCN2CCCCC2)cc1|25|345.5270000000002|5.484600000000006|29.54|3|0|0.6818181818181818|12|2|1|25|0|0.3707124670557058|0.2449112784204765|1.876981267788865|-0.7451230073391437|0|0|False|1|1
78909|1-(4-octoxyphenyl)-3-piperidin-1-ylpropan-1-one|CCCCCCCCOc1ccc(C(=O)CCN2CCCCC2)cc1|25|345.5270000000002|5.484600000000006|29.54|3|0|0.6818181818181818|12|2|1|25|0|0.3707124670557058|0.2449112784204765|1.876981267788865|-0.7451230073391437|0|0|False|1|1
78910|3-(dimethylamino)-1-(4-methoxyphenyl)propan-1-one;hydrochloride|COc1ccc(C(=O)CCN(C)C)cc1|15|207.273|1.8296|29.54|3|0|0.4166666666666667|5|1|1|15|0|0.6897952951563557|0.2789293281752689|1.62901041711536|-0.6894615656017866|1|0|False|1|1
78911|3-(dimethylamino)-1-(4-methoxyphenyl)propan-1-one|COc1ccc(C(=O)CCN(C)C)cc1|15|207.273|1.8296|29.54|3|0|0.4166666666666667|5|1|1|15|0|0.6897952951563557|0.2789293281752689|1.62901041711536|-0.6894615656017866|1|0|False|1|1
78912|N,N-diethyl-2,6-dinitro-4-(trifluoromethyl)aniline|CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]|21|307.228|3.368000000000003|89.52|5|0|0.4545454545454545|5|1|1|21|0|0.6142426158644787|0.4580944310342794|2.526138492227041|-1.222360879236086|1|0|False|1|1
78917|1,4-diamino-2-(benzenesulfonyl)anthracene-9,10-dione|Nc1cc(S(=O)(=O)c2ccccc2)c(N)c2c1C(=O)c1ccccc1C2=O|27|378.40900000000016|2.459200000000001|120.32|6|2|0.0|2|4|3|27|0|0.5170258258192121|0.6866553997995263|2.317873038761098|-0.4099971095491739|1|0|True|1|1
78918|2-chloro-5-methyl-1,3-dinitrobenzene|Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1|14|216.58|2.4648200000000005|86.28|4|0|0.1428571428571428|2|1|1|14|0|0.561234841090493|0.3423285689211486|2.251353662615216|-1.0575337519104142|1|0|False|1|1
78922|1-amino-2-(benzenesulfonyl)-4-(4-methylanilino)anthracene-9,10-dione|Cc1ccc(Nc2cc(S(=O)(=O)c3ccccc3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1|34|468.5340000000003|4.929020000000003|106.32999999999998|6|2|0.037037037037037|4|5|4|34|0|0.3624083335406399|0.7584287004479086|2.3661435924230165|-0.6953370231384853|1|1|True|1|1
78924|2-(4-chloro-3-sulfamoylbenzoyl)benzoic acid|NS(=O)(=O)c1cc(C(=O)c2ccccc2C(=O)O)ccc1Cl|22|339.756|1.9166000000000003|114.53000000000002|4|2|0.0|4|2|2|22|0|0.8256338098357274|0.7131265697242247|1.9173875032102248|-1.3117049581522546|1|0|False|1|1
78926|1,1-diphenylethylbenzene|CC(c1ccccc1)(c1ccccc1)c1ccccc1|20|258.36400000000003|5.040900000000004|0.0|0|0|0.1|3|3|3|20|0|0.577209372615185|0.3219155910234222|1.4237476138641032|-0.1158522245259449|0|0|False|1|1
78932|1,2,3-trimethoxy-5-prop-1-enylbenzene|CC=Cc1cc(OC)c(OC)c(OC)c1|15|208.257|2.7455000000000007|27.69|3|0|0.3333333333333333|4|1|1|15|0|0.7610614713574507|0.2715945238213451|1.923484338316113|0.5955759831620266|1|0|False|1|1
78935|1-benzoylpiperidine-4-carboxylic acid|O=C(O)C1CCN(C(=O)c2ccccc2)CC1|17|233.267|1.6234000000000002|57.61|2|1|0.3846153846153846|2|2|1|17|0|0.8440992953263851|0.2806923636526253|1.5332569664559408|-1.041826389989441|1|0|False|1|1
78936|N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide|COc1cc(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(=O)Nc4ccccc4)ccc3OC)c2O)c(OC)cc1Cl|44|611.0540000000002|8.144600000000006|130.84|8|3|0.0909090909090909|9|5|5|44|0|0.1443559154008956|0.3352706459456947|2.710400294814905|-0.9920724673826274|0|1|True|1|1
79167|2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one|CC1CC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C(=Cc2ccc(N=[N+]=[N-])cc2)C1|28|370.41600000000005|7.036200000000005|114.59000000000002|3|0|0.1904761904761904|4|3|2|28|0|0.2440907662421068|0.5258866295219454|3.1505396600472784|-0.0684551031963642|0|0|True|1|1
79169|1-(4-hexoxyphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride|CCCCCCOc1ccc(C(=O)CCN2CCCCC2)cc1|23|317.47300000000007|4.704400000000004|29.54|3|0|0.65|10|2|1|23|0|0.4623919304012279|0.2470460106297438|1.8168102666592527|-0.8099163123251563|1|0|False|1|1
79170|1-(4-hexoxyphenyl)-3-piperidin-1-ylpropan-1-one|CCCCCCOc1ccc(C(=O)CCN2CCCCC2)cc1|23|317.47300000000007|4.704400000000004|29.54|3|0|0.65|10|2|1|23|0|0.4623919304012279|0.2470460106297438|1.8168102666592527|-0.8099163123251563|1|0|False|1|1
79174|4-[(4-nitrophenyl)diazenyl]naphthalen-1-ol|O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccccc23)cc1|22|293.28200000000004|4.869000000000003|88.09|5|1|0.0|3|3|3|22|0|0.4242008069035419|0.7774381706737098|2.2470881923515904|-0.848388077479991|1|0|True|1|1
79175|2,4-bis(phenyldiazenyl)naphthalen-1-ol|Oc1c(N=Nc2ccccc2)cc(N=Nc2ccccc2)c2ccccc12|27|352.39700000000005|7.376200000000004|69.67|5|1|0.0|4|4|4|27|0|0.382439205505067|0.7598199381819515|2.48898958092682|-0.233008809488737|0|0|True|1|1
79190|6-ethoxy-N,N-dimethyl-1,3-benzothiazol-2-amine|CCOc1ccc2nc(N(C)C)sc2c1|15|222.313|2.761000000000001|25.36|4|0|0.3636363636363636|3|2|2|15|0|0.7981362416066321|0.4201558865168289|1.989772679243476|-2.574865219037461|1|0|False|1|1
79202|4-(4-sulfophenyl)benzenesulfonic acid|O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1|20|314.34|1.847|108.74|4|2|0.0|3|2|2|20|0|0.8368154799583076|0.6676477304379214|1.6601241060200618|-0.3348808410731|1|0|False|1|1
79206|2-ethylsulfanyl-4-phenyl-1,3-thiazole|CCSc1nc(-c2ccccc2)cs1|14|221.35|3.922100000000002|12.89|3|0|0.1818181818181818|3|2|2|14|0|0.7285105835958277|0.3142045290216778|1.887545126029849|-2.309763749380493|1|0|False|1|1
79217|2,3-dichloro-1-benzothiophene|Clc1sc2ccccc2c1Cl|11|203.093|4.208100000000002|0.0|1|0|0.0|0|2|2|11|0|0.6011353107669907|0.2534186781939575|2.102962619175642|-1.5722466323801725|1|0|False|1|1
79224|1-bromo-4-methyl-2-nitrobenzene|Cc1ccc(Br)c([N+](=O)[O-])c1|11|216.034|2.665720000000001|43.14|2|0|0.1428571428571428|1|1|1|11|0|0.5344682425267668|0.2036347255608545|1.8763472858993515|-1.7724665240400723|1|0|False|1|1
79225|1-iodo-2-methyl-4-nitrobenzene|Cc1cc([N+](=O)[O-])ccc1I|11|263.034|2.5078200000000006|43.14|2|0|0.1428571428571428|1|1|1|11|0|0.4435405175455806|0.2139065733511307|2.1262751373582365|-1.8173863963308912|1|0|False|1|1
79234|(2,4,6-trichlorophenyl)hydrazine|NNc1c(Cl)cc(Cl)cc1Cl|11|211.479|2.9324000000000003|38.05|2|2|0.0|1|1|1|11|0|0.5536073777718645|0.2375203701646824|2.2429791161380788|-1.267102493843418|1|0|False|1|1
79236|2-nitro-9,10-dihydrophenanthrene|O=[N+]([O-])c1ccc2c(c1)CCc1ccccc1-2|17|225.247|3.360400000000002|43.14|2|0|0.1428571428571428|1|3|2|17|0|0.5513299482933861|0.292137439079455|1.87402011402266|-0.7896381789505293|1|0|False|1|1
79243|6-bromoquinoline|Brc1ccc2ncccc2c1|11|208.058|2.997300000000001|12.89|1|0|0.0|0|2|2|11|0|0.6479326565476232|0.1735072128343969|1.6583936055279975|-1.5072553975013272|1|0|False|1|1
79244|2-(bromomethyl)isoindole-1,3-dione|O=C1c2ccccc2C(=O)N1CBr|13|240.05599999999995|1.635|37.38|2|0|0.1111111111111111|1|2|1|13|0|0.4247400068578444|0.1982674779603972|1.969870519239596|-0.4414512938802308|1|0|False|1|1
79252|2-naphthalen-1-ylisoindole-1,3-dione|O=C1c2ccccc2C(=O)N1c1cccc2ccccc12|21|273.291|3.6404000000000014|37.38|2|0|0.0|1|4|3|21|0|0.6346853708065682|0.3262659602308621|1.691712977304805|-0.7667179295766808|1|0|False|1|1
79258|1-methoxy-4-[(4-methoxyphenyl)disulfanyl]benzene|COc1ccc(SSc2ccc(OC)cc2)cc1|18|278.398|4.503200000000003|18.46|4|0|0.1428571428571428|5|2|2|18|0|0.7490445569345346|0.4532512222231941|1.923959009309819|-0.2332699190239388|1|0|False|1|1
79264|(3-nitrophenyl)phosphonic acid|O=[N+]([O-])c1cccc(P(=O)(O)O)c1|13|203.09|0.3978|100.67|3|2|0.0|2|1|1|13|0|0.4111519581674206|0.3304673674204794|2.497791333719233|-0.9083402043332308|1|0|False|1|1
79266|1-(2-bromoethyl)-4-nitrobenzene|O=[N+]([O-])c1ccc(CCBr)cc1|12|230.061|2.5322000000000005|43.14|2|0|0.25|3|1|1|12|0|0.4545197169713946|0.2392679640771443|1.899246456512732|-1.1324126126795584|1|0|False|1|1
79278|5-ethylsulfonyl-2-methoxyaniline|CCS(=O)(=O)c1ccc(OC)c(N)c1|14|215.274|1.0710000000000002|69.39|4|1|0.3333333333333333|3|1|1|14|0|0.7656344175611288|0.4305343387143458|1.9430606272721784|-1.3629828720728|1|0|False|1|1
79281|3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one|CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3ccccc32)cc1|28|372.4680000000001|4.280900000000004|32.78|4|0|0.2083333333333333|4|4|3|28|0|0.6401432519815337|0.6076274818229633|2.400541332393919|-0.1350545303556286|1|0|True|1|1
79286|3-bromo-8-nitroquinoline|O=[N+]([O-])c1cccc2cc(Br)cnc12|14|253.055|2.905500000000001|56.03|3|0|0.0|1|2|2|14|0|0.579496694360093|0.3915889952005275|2.15450780462705|-1.6535141023558937|1|0|False|1|1
79287|2-chloro-6-nitrobenzoic acid|O=C(O)c1c(Cl)cccc1[N+](=O)[O-]|13|201.565|1.9464000000000004|80.44|3|1|0.0|2|1|1|13|0|0.585764651799086|0.3453487322094821|1.971437940054076|-1.3385681395835614|1|0|False|1|1
79288|1-bromo-4-methoxy-2-nitrobenzene|COc1ccc(Br)c([N+](=O)[O-])c1|12|232.033|2.365900000000001|52.370000000000005|3|0|0.1428571428571428|2|1|1|12|0|0.5804411639100497|0.2851226481151466|1.8335208883309129|-1.4267838517140663|1|0|False|1|1
79289|2-hydrazinylidene-1,2-diphenylethanone|NN=C(C(=O)c1ccccc1)c1ccccc1|17|224.263|2.2323000000000004|55.45|3|1|0.0|3|2|2|17|0|0.3759772034300333|0.5207714635461067|1.9156122647290967|-0.4329741468328353|1|0|True|1|1
79311|3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(2-methoxyphenyl)-3-oxopropanamide|CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)CC(=O)Nc3ccccc3OC)c2)c(C(C)(C)CC)c1|41|558.7190000000002|7.299400000000007|93.73|5|2|0.3823529411764705|13|3|3|41|0|0.1695919722492896|0.6923683112209528|2.5723205029867824|-1.2360991255040856|0|0|False|1|1
79314|1-amino-6,7-dichloroanthracene-9,10-dione|Nc1cccc2c1C(=O)c1cc(Cl)c(Cl)cc1C2=O|19|292.12100000000004|3.3510000000000018|60.16|3|1|0.0|0|3|2|19|0|0.6462723196777383|0.4751161798578275|2.186039771926886|0.0485568660761526|1|0|True|1|1
79322|4-(benzenesulfonyl)benzoic acid|O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1|18|262.286|2.2176|71.44|3|1|0.0|3|2|2|18|0|0.9201746996997964|0.5630250827534801|1.5270489644534528|-0.8942946784582776|1|0|False|1|1
79327|1-(4-methylphenyl)sulfonylpropan-2-one|CC(=O)CS(=O)(=O)c1ccc(C)cc1|14|212.27|1.35772|51.21|3|0|0.3|3|1|1|14|0|0.759724771405944|0.2954118972224104|1.8816435794551327|-1.2960045564697|1|0|False|1|1
79331|12-phenyldodecylbenzene|c1ccc(CCCCCCCCCCCCc2ccccc2)cc1|24|322.53599999999994|7.372800000000008|0.0|0|0|0.5|13|2|2|24|0|0.3375500559569799|0.2478436078584675|1.2624687529737404|0.0042344639474374|0|0|False|1|1
79337|4,6-ditert-butylbenzene-1,3-diol|CC(C)(C)c1cc(C(C)(C)C)c(O)cc1O|16|222.328|3.692800000000003|40.46|2|2|0.5714285714285714|0|1|1|16|0|0.7024514437615365|0.235267519823107|2.376036167656025|0.471826332405275|1|0|False|1|1
79339|N-(1-hydroxynaphthalen-2-yl)heptadecanamide|CCCCCCCCCCCCCCCCC(=O)Nc1ccc2ccccc2c1O|30|411.63|8.355300000000003|49.33|2|2|0.5925925925925926|16|2|2|30|0|0.215230532134258|0.3927936615342462|2.06425228207506|-0.2915606956635367|0|0|False|1|1
79345|4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol|Cc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O|19|256.345|3.922280000000003|40.46|2|2|0.2941176470588235|2|2|2|19|0|0.8545410952922202|0.3861118391314704|2.108664680303411|0.1376078052212684|1|0|False|1|1
79351|2-bromo-4,5-dimethoxybenzaldehyde|COc1cc(Br)c(C=O)cc1OC|13|245.072|2.2788000000000004|35.53|3|0|0.2222222222222222|3|1|1|13|0|0.7660682846180933|0.2825816725777013|1.987223486272562|-0.0858140434161923|1|0|False|1|1
79362|2-octoxycarbonylbenzoic acid|CCCCCCCCOC(=O)c1ccccc1C(=O)O|20|278.348|3.9021000000000026|63.60000000000001|3|1|0.5|9|1|1|20|0|0.5493159939519975|0.379317827328317|1.7065696415452845|-0.01388303464843|1|0|False|1|1
79363|3-nitro-9-nitrosocarbazole|O=Nn1c2ccccc2c2cc([N+](=O)[O-])ccc21|18|241.206|3.232200000000001|77.5|5|0|0.0|2|3|3|18|0|0.3922309241220722|0.5724385165915996|2.4599810368516426|-1.1250325449806442|1|0|False|1|1
79364|N-(2-nitro-4-phenylphenyl)acetamide|CC(=O)Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]|19|256.261|3.220200000000002|72.24|3|1|0.0714285714285714|3|2|2|19|0|0.6765020264170468|0.5652580137064787|1.6786678114490456|-1.436267874461305|1|0|False|1|1
79366|5-formyl-2-methoxybenzenesulfonic acid|COc1ccc(C=O)cc1S(=O)(=O)O|14|216.214|0.7544|80.67|4|1|0.125|3|1|1|14|0|0.5953824973185388|0.4293567029756975|2.0592597956713483|-0.3104328560229643|1|0|False|1|1
79381|2-(4-hydroxyphenyl)sulfonylphenol|O=S(=O)(c1ccc(O)cc1)c1ccccc1O|17|250.275|1.9306000000000003|74.60000000000001|4|2|0.0|2|2|2|17|0|0.8536245567923201|0.6039254662630664|1.8573798387963656|-0.6749737185695882|1|0|False|1|1
79383|2-(5-amino-2,4-dichlorophenoxy)acetic acid|Nc1cc(OCC(=O)O)c(Cl)cc1Cl|14|236.054|2.039|72.55|3|2|0.125|3|1|1|14|0|0.7872799009216691|0.39160248951844|2.012201583613136|-0.9995405444131642|1|0|False|1|1
79386|2,6-diiodo-4-nitroaniline|Nc1c(I)cc([N+](=O)[O-])cc1I|12|389.918|2.3862000000000005|69.16|3|1|0.0|1|1|1|12|0|0.3467923535759402|0.3894502506449343|2.784833869100145|-1.0294037675251415|1|0|False|1|1
79389|2-morpholin-4-yl-1-naphthalen-1-ylethanethione|S=C(CN1CCOCC1)c1cccc2ccccc12|19|271.385|2.890000000000001|12.47|3|0|0.3125|3|3|2|19|0|0.6289680426673812|0.3272137421073759|2.1673206468212207|-1.3280191912183366|1|0|True|1|1
79394|N-(6-hydroxynaphthalen-1-yl)acetamide|CC(=O)Nc1cccc2cc(O)ccc12|15|201.225|2.503800000000001|49.33|2|2|0.0833333333333333|1|2|2|15|0|0.7443019765131613|0.3539865971827021|1.7251067451775448|-0.41307302977814|1|0|False|1|1
79397|[isothiocyanato(phenoxy)phosphoryl]oxybenzene|O=P(N=C=S)(Oc1ccccc1)Oc1ccccc1|19|291.26800000000003|4.355300000000002|47.89|4|0|0.0|5|2|2|19|0|0.4664314151716695|0.5763118643018191|2.583411461007035|-0.1277729199497894|1|0|False|1|1
79398|6-(4-aminophenyl)sulfonylpyridin-3-amine|Nc1ccc(S(=O)(=O)c2ccc(N)cn2)cc1|17|249.295|1.0788000000000002|99.07|5|2|0.0|2|2|2|17|0|0.7757032306453571|0.6004426581466921|2.229187367437937|-1.162319845725747|1|0|False|1|1
79399|3-amino-4-methyl-5-[(3-nitrobenzoyl)amino]benzenesulfonic acid|Cc1c(N)cc(S(=O)(=O)O)cc1NC(=O)c1cccc([N+](=O)[O-])c1|24|351.3400000000001|1.98442|152.63000000000002|6|3|0.0714285714285714|4|2|2|24|0|0.3293005819615981|0.5721568846721145|2.1885241501438646|-1.5848923264699792|1|0|False|1|1
79409|2,5,5-trimethyl-2-phenyl-1,3-dioxane|CC1(C)COC(C)(c2ccccc2)OC1|15|206.285|2.932300000000001|18.46|2|0|0.5384615384615384|1|2|1|15|0|0.7030261171615337|0.1657342506111248|2.589268283639081|0.32737244548204|1|0|False|1|1
79411|5-chloro-1,3-benzothiazole-2-thiolate;1-dodecylpyridin-1-ium|CCCCCCCCCCCC[n+]1ccccc1|18|248.434|4.895000000000005|3.88|0|0|0.7058823529411765|11|1|1|18|0|0.3874074842635036|0.1659170290485733|2.1371338585028|0.0851606958136167|1|0|False|1|1
79413|1,4-diphenylbutan-1-one|O=C(CCCc1ccccc1)c1ccccc1|17|224.30300000000005|3.8922000000000025|17.07|1|0|0.1875|5|2|2|17|0|0.704016871070021|0.2463208943073149|1.3518961203020936|-0.2786559804722588|1|0|False|1|1
79416|4-chloro-1-hydroxynaphthalene-2-carboxylic acid|O=C(O)c1cc(Cl)c2ccccc2c1O|15|222.627|2.8970000000000007|57.53|2|2|0.0|1|2|2|15|0|0.7801154293553724|0.3759591294174192|1.827300848635062|-0.2321706661966399|1|0|False|1|1
79417|3,4-diethoxybenzoic acid|CCOc1ccc(C(=O)O)cc1OCC|15|210.229|2.1822|55.760000000000005|3|1|0.3636363636363636|5|1|1|15|0|0.8088209112668441|0.3929075569732068|1.5325972839071067|-0.4455634395130533|1|0|False|1|1
79419|N-(2-hydroxy-5-phenylphenyl)acetamide|CC(=O)Nc1cc(-c2ccccc2)ccc1O|17|227.263|3.017600000000001|49.33|2|2|0.0714285714285714|2|2|2|17|0|0.7746265259848072|0.3921381208712645|1.5872050433790186|-0.6498709344265177|1|0|False|1|1
79420|3,3,6,8-tetramethyl-2,4-dihydronaphthalen-1-one|Cc1cc(C)c2c(c1)CC(C)(C)CC2=O|15|202.297|3.458540000000002|17.07|1|0|0.5|0|2|1|15|0|0.6293618253365135|0.1303055243157744|2.326229272650071|0.3210494781609667|1|0|False|1|1
79421|4,4-diphenylbutan-2-one|CC(=O)CC(c1ccccc1)c1ccccc1|17|224.303|3.7976000000000014|17.07|1|0|0.1875|4|2|2|17|0|0.7716790530436165|0.240285374390546|1.6274625002079048|-0.0360685703265176|1|0|False|1|1
79422|3-[benzyl(methyl)amino]-1-phenylpropan-1-one|CN(CCC(=O)c1ccccc1)Cc1ccccc1|19|253.345|3.391400000000002|20.31|2|0|0.2352941176470588|6|2|2|19|0|0.735432508185842|0.3179850288231235|1.5753913211468935|-1.021942343878779|1|0|False|1|1
79426|zinc;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate|O=S(=O)([O-])c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12|28|393.4000000000001|4.723700000000004|122.38|7|2|0.0|3|4|4|28|0|0.3849244775645642|0.5943094877327765|2.8965719068827216|-0.2178086352739321|1|0|True|1|1
79427|2-[2-(carboxymethoxy)phenoxy]acetic acid|O=C(O)COc1ccccc1OCC(=O)O|16|226.184|0.6134|93.06000000000002|4|2|0.2|6|1|1|16|0|0.7378411213292275|0.4709140054321444|1.6322925312923893|-0.4047532261380437|1|0|False|1|1
79431|6-[2-[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethylsulfanyl]ethoxy]-1,3,5-triazine-2,4-diamine|Nc1nc(N)nc(OCCSCCSc2nc(N)nc(N)n2)n1|23|356.4410000000001|-0.7102999999999993|190.65|13|4|0.4|8|2|2|23|0|0.342575570015228|0.1949190538395797|3.043358944571466|-1.2490274184388526|0|0|False|1|1
79437|1,3,7-trimethyl-9H-purine-2,6,8-trione|Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O|15|210.193|-1.7359999999999995|81.78999999999999|6|1|0.375|0|2|2|15|0|0.5602810500865579|0.4594891580036899|2.7158076750169347|-0.46660523712806|1|0|False|1|1
79439|1-(2-chloroethylsulfinyl)-2,4-dinitrobenzene|O=[N+]([O-])c1ccc(S(=O)CCCl)c([N+](=O)[O-])c1|17|278.67299999999994|1.8494|103.35|5|0|0.25|5|1|1|17|2|0.4642928138280836|0.4265515899188458|3.242111191221454|-0.9720285148102294|1|0|False|1|1
79441|2-methoxy-3-methylnaphthalene-1,4-dione|COC1=C(C)C(=O)c2ccccc2C1=O|15|202.209|1.986|43.370000000000005|3|0|0.1666666666666666|1|2|1|15|0|0.6989735876333983|0.2445767868381156|2.0365668899108584|1.2430869032667466|1|0|True|1|1
79445|2-chloro-3,4-dimethoxybenzaldehyde|COc1ccc(C=O)c(Cl)c1OC|13|200.62099999999995|2.1697|35.53|3|0|0.2222222222222222|3|1|1|13|0|0.7019313578615144|0.2696622016970408|2.109576013745091|0.148540478576423|1|0|False|1|1
79459|4-[[3-[(2,4-diamino-5-methylphenyl)diazenyl]-4-methylphenyl]diazenyl]-6-methylbenzene-1,3-diamine;dihydrochloride|Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N|29|388.47900000000016|5.771460000000003|153.51999999999998|8|4|0.1428571428571428|4|3|3|29|0|0.3305350464630139|0.3978316823371451|3.120080353959578|-0.4961342595089862|0|0|True|1|1
79460|4-(4-carbamimidoylphenoxy)benzenecarboximidamide;dihydrochloride|N=C(N)c1ccc(Oc2ccc(C(=N)N)cc2)cc1|19|254.293|2.0470400000000004|108.97|3|4|0.0|4|2|2|19|0|0.4947909617270124|0.4010459096092662|1.870703515367769|-0.1070046063775052|0|0|False|1|1
79465|disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate|O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc3c2O)c([N+](=O)[O-])c1|33|496.39100000000025|2.585400000000001|245.63|13|1|0.0|6|3|3|33|0|0.2245670356101495|0.4765103253512322|3.482917968475043|-0.8707367146876333|0|0|True|1|1
79466|3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid|O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c([N+](=O)[O-])c1|33|498.4070000000002|3.2706000000000017|239.97|11|3|0.0|6|3|3|33|0|0.1925910764591636|0.4736779265600696|2.972989297146372|-0.8885558799619667|0|0|True|1|1
79467|copper;2-butoxycarbonylbenzoate|CCCCOC(=O)c1ccccc1C(=O)[O-]|16|221.232|1.007|66.43|4|0|0.3333333333333333|5|1|1|16|0|0.5493534603140737|0.3901866373342336|2.2263145592644165|-0.3581611053978812|1|0|False|1|1
79469|4,7-dichloro-2-methoxyacridine|COc1cc(Cl)c2nc3ccc(Cl)cc3cc2c1|18|278.13800000000003|4.703400000000003|22.12|2|0|0.0714285714285714|1|3|3|18|0|0.601584163031518|0.2901433880599426|2.050099588887843|-1.1375843668590668|1|0|False|1|1
79472|1,3-bis(4-amino-2-methylquinolin-6-yl)urea;dihydrochloride|Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1|28|372.4320000000001|4.208240000000001|118.95|5|4|0.0952380952380952|2|4|4|28|0|0.4201757694836355|0.4622560134357828|2.3420492194435774|-0.9792740963547216|0|0|False|1|1
79473|2,4-bis[(dimethylamino)methyl]phenol|CN(C)Cc1ccc(O)c(CN(C)C)c1|15|208.30499999999995|1.5154|26.71|3|1|0.5|4|1|1|15|0|0.8123238439113173|0.3155615819269081|2.0718788880346857|-0.4658422103796866|1|0|True|1|1
79476|2,6-ditert-butyl-4-propan-2-ylphenol|CC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|18|248.41|5.110600000000005|20.23|1|1|0.6470588235294118|1|1|1|18|0|0.7318324662755437|0.1767449893158799|2.2184338875303755|0.0893120568952055|0|0|False|1|1
79478|N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-phenylethane-1,2-diamine|CCN(CC)CCN(CCN(CC)CC)c1ccccc1|21|291.48299999999995|3.176600000000001|9.72|3|0|0.6666666666666666|11|1|1|21|0|0.6198479713663932|0.1802168725496935|2.1456968146955333|-0.8810714885438048|1|0|False|1|1
79481|8-hexyl-1,3-dimethyl-7H-purine-2,6-dione|CCCCCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C|19|264.329|1.0830999999999995|72.68|5|1|0.6153846153846154|5|2|2|19|0|0.8213490280191139|0.7197108507412701|2.372635334057062|-0.8226217376057526|1|0|False|1|1
79489|1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine|CCC(C)(C)c1ccc(Nc2ccc(Nc3ccc(C(C)(C)CC)cc3)cc2)cc1|30|400.6100000000001|8.549000000000003|24.06|2|2|0.3571428571428571|8|3|3|30|0|0.3955793234339314|0.4671353660801126|1.925188082538849|-0.5149587825732965|0|0|False|1|1
79499|4-hydroxy-3-iodo-5-methoxybenzaldehyde|COc1cc(C=O)cc(I)c1O|12|278.045|1.8179|46.53|3|1|0.125|2|1|1|12|0|0.6626746752936552|0.3445576480669405|2.27237473448476|0.3123637556012917|1|0|False|1|1
79513|N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide|O=C(Nc1cccc(Cl)c1)c1cc2ccccc2cc1O|21|297.741|4.451100000000003|49.33|2|2|0.0|2|3|3|21|0|0.7338815664876212|0.4673330980550805|1.6942497742783242|-1.206651888929262|1|0|False|1|1
79514|N,N-dimethyl-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine|CN(C)CCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1|23|321.50500000000005|4.357400000000004|21.700000000000003|3|0|0.7|9|1|1|23|0|0.6309128640044261|0.259023067330156|2.2283640905917004|-1.150156579653996|1|0|False|1|1
79515|6-pentylsulfanyl-7H-purine|CCCCCSc1ncnc2nc[nH]c12|15|222.31700000000004|2.6352|54.46|4|1|0.5|5|2|2|15|0|0.4797937107915505|0.6526016027961388|2.53777018174098|-1.143499066984893|1|0|False|1|1
79524|3-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]propanoic acid|Cc1ccc(S(=O)(=O)N(CCC(=O)O)CCC(=O)O)cc1|21|315.347|0.9351199999999996|111.98|4|2|0.3846153846153846|8|1|1|21|0|0.7379446295552105|0.4850063247994734|1.9938864775750265|-1.098453685149038|1|0|False|1|1
79526|3,4-bis(phenylmethoxy)benzaldehyde|O=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1|24|318.372|4.657100000000003|35.53|3|0|0.0952380952380952|7|3|3|24|0|0.594503095645114|0.5233403916636181|1.6708514388762588|-0.1999696799014458|1|0|False|1|1
79528|N-(3-chlorophenyl)naphthalen-2-amine|Clc1cccc(Nc2ccc3ccccc3c2)c1|18|253.73200000000003|5.236800000000002|12.03|1|1|0.0|2|3|3|18|0|0.6588108894829525|0.2645652121790605|1.546417748198012|-1.204520084017811|0|0|False|1|1
79529|10,10-dimethylanthracen-9-one|CC1(C)c2ccccc2C(=O)c2ccccc21|17|222.287|3.5569000000000024|17.07|1|0|0.1875|0|3|2|17|0|0.6657866285360831|0.1878623813431586|1.8296050433790167|0.4782574260175999|1|0|False|1|1
79535|4-tert-butyl-2-cyclohexylphenol|CC(C)(C)c1ccc(O)c(C2CCCCC2)c1|17|232.3669999999999|4.7374000000000045|20.23|1|1|0.625|1|2|1|17|0|0.7413140423001808|0.1737777839196425|2.020941213591783|0.0773129520218058|1|0|False|1|1
79564|1-cyclohexyl-4-nitrobenzene|O=[N+]([O-])c1ccc(C2CCCCC2)cc1|15|205.25699999999995|3.642500000000002|43.14|2|0|0.5|2|2|1|15|0|0.5460597006735175|0.217926106804742|1.7313896483209117|-0.8382981383348331|1|0|False|1|1
79565|2-[3-(carboxymethoxy)-4-methylphenoxy]acetic acid|Cc1ccc(OCC(=O)O)cc1OCC(=O)O|17|240.211|0.92182|93.06000000000002|4|2|0.2727272727272727|6|1|1|17|0|0.7676038641869242|0.4813015426232535|1.7823685885295184|-0.7547866879338527|1|0|False|1|1
79580|4-(3-methoxyphenyl)-1-methylpiperidine-4-carbonitrile|COc1cccc(C2(C#N)CCN(C)CC2)c1|17|230.31099999999992|2.18218|36.26|3|0|0.5|2|2|1|17|0|0.7809967287990107|0.258804586567478|2.33955023568671|-0.5950187646823766|1|0|False|1|1
79583|3-(2-nitrophenyl)-2-oxopropanoic acid|O=C(O)C(=O)Cc1ccccc1[N+](=O)[O-]|15|209.157|0.791|97.51|4|1|0.1111111111111111|4|1|1|15|0|0.4487557244518358|0.440511342480109|2.0426946572654554|-0.7229775622879601|1|0|False|1|1
79590|3-acetamido-5-nitrobenzoic acid|CC(=O)Nc1cc(C(=O)O)cc([N+](=O)[O-])c1|16|224.172|1.2513999999999998|109.54000000000002|4|2|0.1111111111111111|3|1|1|16|0|0.5926131551276|0.4237299484102471|1.8833286951285528|-1.439737337696612|1|0|False|1|1
79592|2-phenylchromene-4-thione|S=c1cc(-c2ccccc2)oc2ccccc12|17|238.311|4.829290000000003|13.14|2|0|0.0|1|3|3|17|0|0.56319570795517|0.2487367692891759|1.972422581840556|-0.0888851352471882|1|0|False|1|1
79593|1,2,4,5-tetramethyl-3,6-dinitrobenzene|Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1[N+](=O)[O-]|16|224.216|2.7366800000000016|86.28|4|0|0.4|2|1|1|16|0|0.5704111844967971|0.3461856071512725|2.545075972762124|-0.4695192576436|1|0|False|1|1
79598|1-(4-pentoxyphenyl)ethanone|CCCCCOc1ccc(C(C)=O)cc1|15|206.285|3.4582000000000024|26.3|2|0|0.4615384615384615|6|1|1|15|0|0.5260188716379328|0.2269980411933261|1.437469382540181|-0.5087178351814465|1|0|False|1|1
79599|(4-bromophenyl)boronic acid|OB(O)c1ccc(Br)cc1|10|200.828|0.1288999999999997|40.46|2|2|0.0|1|1|1|10|0|0.6333757390410453|0.2272507618698794|2.411541161547309|-0.35253974472701|1|0|False|1|1
79602|2-benzyl-5,5-dimethyl-1,3-dioxane|CC1(C)COC(Cc2ccccc2)OC1|15|206.285|2.6282000000000005|18.46|2|0|0.5384615384615384|2|2|1|15|0|0.7402394891323067|0.1774592205369454|2.3750232798057063|0.3995474810916066|1|0|False|1|1
79611|4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide|NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1|17|254.267|-0.0126000000000001|97.54|4|1|0.2|2|2|1|17|0|0.7501819668382612|0.3981008676464879|1.9751100601014269|-1.5345697945950294|1|0|False|1|1
79622|N-(4-hydroxyphenyl)benzenesulfonamide|O=S(=O)(Nc1ccc(O)cc1)c1ccccc1|17|249.29100000000005|2.193|66.4|3|2|0.0|3|2|2|17|0|0.8193453456911114|0.5585663360025231|1.5057838895328644|-1.1756200083497057|1|0|True|1|1
79626|4-(benzotriazol-1-ylmethyl)morpholine|c1ccc2c(c1)nnn2CN1CCOCC1|16|218.26|0.7209999999999996|43.18000000000001|5|0|0.4545454545454545|2|3|2|16|0|0.7446823165969328|0.4419533207405898|2.0493955907329457|-2.65589976805182|1|0|False|1|1
79628|2-[4-(carboxymethyl)-2,5-dihydroxyphenyl]acetic acid|O=C(O)Cc1cc(O)c(CC(=O)O)cc1O|16|226.184|0.3520000000000001|115.06|4|4|0.2|4|1|1|16|0|0.5505228965040575|0.3048715631382318|2.3394737500736067|0.594969253823225|1|0|False|1|1
79633|2-propan-2-ylthioxanthen-9-one|CC(C)c1ccc2sc3ccccc3c(=O)c2c1|18|254.354|4.538100000000004|17.07|2|0|0.1875|1|3|3|18|0|0.5826739107905551|0.2677404773316898|1.9877023038199704|-0.827184334662572|1|0|False|1|1
79634|3-tert-butylthioxanthen-9-one|CC(C)(C)c1ccc2c(=O)c3ccccc3sc2c1|19|268.381|4.712200000000003|17.07|2|0|0.2352941176470588|0|3|3|19|0|0.5394734243882442|0.260639813346513|2.0331502497654466|-0.951511304297242|1|0|False|1|1
79640|2-bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide|O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl|21|387.0600000000002|4.557800000000002|46.17|2|1|0.0666666666666666|4|2|2|21|0|0.6180011366513394|0.5107305134231399|1.9362738591589608|-1.5451716068391426|1|0|False|1|1
79650|7-[[4-chloro-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one|CCN(CC)c1nc(Cl)nc(Nc2ccc3cc(-c4ccccc4)c(=O)oc3c2)n1|30|421.8880000000002|4.888200000000004|84.15|7|1|0.1818181818181818|6|4|4|30|0|0.4435188532927821|0.7002997591682771|2.4767414745986542|-1.0588048234489131|1|1|False|1|1
79651|4-tert-butyl-2-[(4-phenyldiazenylphenyl)diazenyl]phenol|CC(C)(C)c1ccc(O)c(N=Nc2ccc(N=Nc3ccccc3)cc2)c1|27|358.445|7.520500000000006|69.67|5|1|0.1818181818181818|4|3|3|27|0|0.4812411830873114|0.8596583424615363|2.605856830968889|-0.6102288304884778|0|0|True|1|1
79652|3-(diethylamino)-1-(4-methoxyphenyl)propan-1-one;hydrochloride|CCN(CC)CCC(=O)c1ccc(OC)cc1|17|235.327|2.609800000000001|29.540000000000003|3|0|0.5|7|1|1|17|0|0.680335810464782|0.2920454127657327|1.7209068437063504|-0.9455870456340468|1|0|False|1|1
79653|3-(diethylamino)-1-(4-methoxyphenyl)propan-1-one|CCN(CC)CCC(=O)c1ccc(OC)cc1|17|235.327|2.609800000000001|29.540000000000003|3|0|0.5|7|1|1|17|0|0.680335810464782|0.2920454127657327|1.7209068437063504|-0.9455870456340468|1|0|False|1|1
79657|7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone|CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C)C5=O|32|418.4080000000002|4.188800000000003|74.76|4|0|0.0769230769230769|0|7|5|32|0|0.2147378872119316|0.4257798518077012|2.3293493434969577|-0.0091590948696125|1|1|False|1|1
79658|4-butyl-2,6-ditert-butylphenol|CCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1|19|262.43699999999995|5.329800000000007|20.23|1|1|0.6666666666666666|3|1|1|19|0|0.78026758852969|0.2080438490148326|2.1417578917191804|0.2041115287326526|0|0|False|1|1
79666|1-(2-chloroethylsulfanyl)-4-nitrobenzene|O=[N+]([O-])c1ccc(SCCCl)cc1|13|217.677|2.925700000000001|43.14|3|0|0.25|4|1|1|13|0|0.3371478602487292|0.3064868994295917|2.1471782115472884|-1.7928416574792234|1|0|False|1|1
79669|3-hydroxy-7-methoxy-N-(2-methylphenyl)naphthalene-2-carboxamide|COc1ccc2cc(O)c(C(=O)Nc3ccccc3C)cc2c1|23|307.34900000000005|4.114720000000002|58.56|3|2|0.1052631578947368|3|3|3|23|0|0.7651341595090051|0.6496972134311791|1.7836912522637751|-0.9023526832976216|1|0|False|1|1
79672|N-(4-chloro-3-nitrophenyl)acetamide|CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1|14|214.608|2.2066|72.24|3|1|0.125|2|1|1|14|0|0.6060017551883061|0.3509655207539756|1.7420144734260266|-2.3019729278036287|1|0|False|1|1
79676|2,2-diphenylpropanoic acid|CC(C(=O)O)(c1ccccc1)c1ccccc1|17|226.275|3.0772000000000013|37.3|1|1|0.1333333333333333|3|2|2|17|0|0.8728258092683289|0.3244298357080993|1.8185223510713264|-0.1436437570089294|1|0|False|1|1
79677|2,2-diphenylpropanenitrile|CC(C#N)(c1ccccc1)c1ccccc1|16|207.276|3.516180000000002|23.79|1|0|0.1333333333333333|2|2|2|16|0|0.7387911790575972|0.2225078567398367|2.056910013809871|-0.4751054061563062|1|0|False|1|1
79678|2,2-diphenylbutanenitrile|CCC(C#N)(c1ccccc1)c1ccccc1|17|221.303|3.9062800000000033|23.79|1|0|0.1875|3|2|2|17|0|0.7705760893433159|0.2441164257034379|2.0265199570367898|-0.431258644828347|1|0|False|1|1
79688|3-chloro-4-phenylphenol|Oc1ccc(-c2ccccc2)c(Cl)c1|14|204.656|3.712600000000001|20.23|1|1|0.0|1|2|2|14|0|0.7509633308761205|0.2380237769118756|1.520432508769062|-0.1761019004592928|1|0|False|1|1
79697|2-(naphthalen-2-yldisulfanyl)naphthalene|c1ccc2cc(SSc3ccc4ccccc4c3)ccc2c1|22|318.46600000000007|6.792400000000004|0.0|2|0|0.0|3|4|4|22|0|0.3812338524170142|0.4012766333290816|1.9639737148737983|-0.2856855663818454|0|0|False|1|1
79698|3,3-diphenylpropan-1-amine|NCCC(c1ccccc1)c1ccccc1|16|211.308|3.167300000000002|26.02|1|1|0.2|4|2|2|16|0|0.8255619241498481|0.3089158966849109|1.6235946291944856|0.0237274469422749|1|0|False|1|1
79704|3-amino-4-(2-bromophenyl)sulfanyl-N,N-dimethylbenzenesulfonamide|CN(C)S(=O)(=O)c1ccc(Sc2ccccc2Br)c(N)c1|21|387.32400000000007|3.432800000000002|63.400000000000006|4|1|0.1428571428571428|4|2|2|21|0|0.8168920341122567|0.7774819404358589|2.256104349177108|-1.6094318330524051|1|0|False|1|1
79711|4-(4-nitrophenyl)butanoic acid|O=C(O)CCCc1ccc([N+](=O)[O-])cc1|15|209.201|2.0021|80.44|3|1|0.3|5|1|1|15|0|0.5936281136876338|0.4065712799331604|1.649911355201663|-0.5846559081686934|1|0|False|1|1
79714|4-acetamido-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide|CCN(CC)CCNC(=O)c1cc(Cl)c(NC(C)=O)cc1OC|23|341.8390000000001|2.3786000000000005|70.67|4|2|0.5|8|1|1|23|0|0.7612682425392682|0.5365349674961896|2.0810544131723443|-1.764888264080022|1|0|False|1|1
79717|4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol|Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O|21|284.399|4.657380000000004|40.46|2|2|0.3684210526315789|2|2|2|21|0|0.8418615939504474|0.3984899668401814|2.2744553875447675|0.0251180562801952|1|0|False|1|1
79722|bis(2,4,6-trimethylphenyl)methanone|Cc1cc(C)c(C(=O)c2c(C)cc(C)cc2C)c(C)c1|20|266.384|4.768120000000004|17.07|1|0|0.3157894736842105|2|2|2|20|0|0.7156377664412953|0.2210786973194302|1.9052958688741093|-0.077604203575805|1|0|False|1|1
79727|N-[anilino(chloro)phosphoryl]aniline|O=P(Cl)(Nc1ccccc1)Nc1ccccc1|17|266.66800000000006|4.557500000000002|41.13|1|2|0.0|4|2|2|17|0|0.7973740237688594|0.3727181080940005|2.3526364405532725|-0.2756658210407646|1|0|False|1|1
79729|1-[4,4-bis(4-fluorophenyl)butyl]piperazine|Fc1ccc(C(CCCN2CCNCC2)c2ccc(F)cc2)cc1|24|330.422|3.7821000000000025|15.27|2|1|0.4|6|3|2|24|0|0.8669765927338959|0.3880250390379372|2.092875661132876|-0.8052502891809207|1|0|False|1|1
79730|5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one|COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1|23|312.321|3.485800000000002|57.900000000000006|5|0|0.1666666666666666|4|3|3|23|0|0.7378827751976016|0.6831366490311692|2.0162491220862595|0.6309668089012261|1|0|False|1|1
79735|1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one|CCC(=O)c1cc(OC)c(O)c(OC)c1|15|210.229|2.0021|55.760000000000005|4|1|0.3636363636363636|4|1|1|15|0|0.7720823193037445|0.444081437113249|1.8990892726500697|0.3195762461877599|1|0|False|1|1
79749|2-phenyl-5H-1,5-benzothiazepin-4-one|O=C1C=C(c2ccccc2)Sc2ccccc2N1|18|253.326|3.771900000000002|29.1|2|1|0.0|1|3|2|18|0|0.8377818505834141|0.3257622926674718|2.3304862532778365|-0.3090335336681278|1|0|False|1|1
79750|disodium;2-[4-[4-(2-sulfonatoethylamino)phenyl]sulfonylanilino]ethanesulfonate|O=S(=O)([O-])CCNc1ccc(S(=O)(=O)c2ccc(NCCS(=O)(=O)[O-])cc2)cc1|29|462.5270000000002|0.4336000000000004|172.6|10|2|0.25|10|2|2|29|0|0.4714419506933222|0.2999622630664528|2.8688048469476044|-0.776346762513793|1|0|False|1|1
79751|2-[4-[4-(2-sulfoethylamino)phenyl]sulfonylanilino]ethanesulfonic acid|O=S(=O)(O)CCNc1ccc(S(=O)(=O)c2ccc(NCCS(=O)(=O)O)cc2)cc1|29|464.5430000000002|1.1188000000000005|166.93999999999997|8|4|0.25|10|2|2|29|0|0.3740165593918704|0.2764002190021057|2.330985178008948|-0.5261466667664482|1|0|False|1|1
79771|6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone|O=C1NC(=O)c2ccc3c4c(ccc1c24)C(=O)NC3=O|20|266.212|0.6070000000000001|92.34|4|2|0.0|0|4|2|20|0|0.6830694394269007|0.5272199283831919|2.29418315182592|0.04164096113701|1|0|False|1|1
79780|N-(4-piperidin-1-ylsulfonylphenyl)acetamide|CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1|19|282.36499999999995|1.8196|66.48|3|1|0.4615384615384615|3|2|1|19|0|0.9192589654183924|0.4023856466985708|1.651824560360513|-2.0450198099349954|1|0|False|1|1
79789|2-(3,4-dimethoxyphenyl)-N-(quinolin-2-ylmethyl)ethanamine;dihydrochloride|COc1ccc(CCNCc2ccc3ccccc3n2)cc1OC|24|322.4080000000001|3.5843000000000025|43.38|4|1|0.25|7|3|3|24|0|0.6752595504748058|0.7644387317572056|1.88251104574826|-0.6285475594255167|1|0|False|1|1
79790|2-(3,4-dimethoxyphenyl)-N-(quinolin-2-ylmethyl)ethanamine|COc1ccc(CCNCc2ccc3ccccc3n2)cc1OC|24|322.4080000000001|3.5843000000000025|43.38|4|1|0.25|7|3|3|24|0|0.6752595504748058|0.7644387317572056|1.88251104574826|-0.6285475594255167|1|0|False|1|1
79805|1-[4-(2-nitrophenyl)phenyl]ethanone|CC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1|18|241.246|3.464400000000002|60.21|3|0|0.0714285714285714|3|2|2|18|0|0.469331712541625|0.4569364680799789|1.6575766567611456|-0.8963928855550001|1|0|False|1|1
79806|1-[4-(4-bromophenyl)phenyl]ethanone|CC(=O)c1ccc(-c2ccc(Br)cc2)cc1|16|275.145|4.318700000000002|17.07|1|0|0.0714285714285714|2|2|2|16|0|0.745865179997116|0.2228994145177503|1.422594629194485|-0.5750545535497499|1|0|False|1|1
79816|4-hexoxybenzaldehyde|CCCCCCOc1ccc(C=O)cc1|15|206.285|3.4582000000000024|26.3|2|0|0.4615384615384615|7|1|1|15|0|0.5041824136815791|0.226526984203268|1.6553839238128614|-0.0341091053797|1|0|False|1|1
79818|4-(4-amino-2-chlorophenyl)-3-chloroaniline;dihydrochloride|Nc1ccc(-c2ccc(N)cc2Cl)c(Cl)c1|16|253.132|3.8248000000000015|52.04|2|2|0.0|1|2|2|16|0|0.7586739279140474|0.3815186465868674|1.981272251572108|-0.5445952442057375|1|0|False|1|1
79821|(4-chloro-1-phenylbut-1-enyl)benzene|ClCCC=C(c1ccccc1)c1ccccc1|17|242.749|4.747200000000003|0.0|0|0|0.125|4|2|2|17|0|0.6792325505221992|0.3034252337032177|1.9030838126097864|0.0473809060912353|1|0|False|1|1
79825|4-amino-N-(2,6-dichloro-9-methylpurin-8-yl)benzenesulfonamide|Cn1c(NS(=O)(=O)c2ccc(N)cc2)nc2c(Cl)nc(Cl)nc21|23|373.225|2.0531|115.79|7|2|0.0833333333333333|3|3|3|23|0|0.4124559361102535|0.6595128561877104|2.655911201545262|-1.150814823236674|1|0|False|1|1
79836|4-(pyridine-3-carbonylamino)benzoic acid|O=C(O)c1ccc(NC(=O)c2cccnc2)cc1|18|242.234|2.0321|79.29|3|2|0.0|3|2|2|18|0|0.8626138331745847|0.5577384372843269|1.524988276670646|-1.3103614175722222|1|0|False|1|1
79838|8-ethyl-1,3-dimethyl-7H-purine-2,6-dione|CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C|15|208.221|-0.4772999999999998|72.68|5|1|0.4444444444444444|1|2|2|15|0|0.6877422025598421|0.5226199361918163|2.50175004188084|-1.2731331217984867|1|0|False|1|1
79839|1,3-dimethyl-8-(2-methylpropyl)-7H-purine-2,6-dione|CC(C)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C|17|236.275|0.1587999999999998|72.68|5|1|0.5454545454545454|2|2|2|17|0|0.8068314492142592|0.5859241519303289|2.5461465818405564|-0.9019480220178115|1|0|False|1|1
79842|N-butyl-N-(2-phenylethyl)butan-1-amine|CCCCN(CCCC)CCc1ccccc1|17|233.399|4.131300000000004|3.24|1|0|0.625|9|1|1|17|0|0.6196237165967584|0.2093928225163417|1.6975946823115144|-0.7816380951924293|1|0|False|1|1
79850|cyclopropyl(diphenyl)methanol|OC(c1ccccc1)(c1ccccc1)C1CC1|17|224.303|3.3325000000000022|20.23|1|1|0.25|3|3|2|17|0|0.8474662158601982|0.2812422187511039|1.7972559068013112|-0.1413601561035764|1|0|False|1|1
79854|5-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonamide|NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl|15|248.647|0.4219000000000003|106.16|4|2|0.0|1|2|2|15|0|0.7627114887405948|0.5233381602835104|2.5787623495731467|-1.4357047686641131|1|0|False|1|1
79855|2,9-dimethyl-5,12-dihydroquinolino[2,3-b]acridine-6,7,13,14-tetrone|Cc1ccc2[nH]c3c(c(=O)c2c1)C(=O)c1[nH]c2ccc(C)cc2c(=O)c1C3=O|28|370.3640000000002|2.761840000000001|99.86|4|2|0.0909090909090909|0|5|4|28|0|0.4376973155150958|0.5847545355590666|2.7702134618224257|0.0970457392694071|1|0|True|1|1
79858|2-amino-5-bromobenzoic acid|Nc1ccc(Br)cc1C(=O)O|11|216.034|1.7295|63.32000000000001|2|2|0.0|1|1|1|11|0|0.7022365019360645|0.2647939204522564|1.8041515299311823|-0.5493307105288635|1|0|False|1|1
79859|2,4,6-tripyrrolidin-1-yl-1,3,5-triazine|C1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)C1|21|288.399|1.6722|48.39000000000001|6|0|0.8|3|4|1|21|0|0.8430781364429337|0.3578452176474709|1.907319424708936|-0.7285522359900952|1|0|False|1|1
79868|2-heptadecyl-1H-benzimidazole|CCCCCCCCCCCCCCCCCc1nc2ccccc2[nH]1|26|356.598|7.976800000000008|28.68|1|1|0.7083333333333334|16|2|2|26|0|0.3033719757841051|0.2731488780493764|2.025015503449674|-0.58647336369735|0|0|False|1|1
79869|2-(1H-benzimidazol-2-yl)aniline|Nc1ccccc1-c1nc2ccccc2[nH]1|16|209.25200000000004|2.8121|54.7|2|2|0.0|1|3|3|16|0|0.6053313627202738|0.4032469782052871|1.8414034671650263|-0.8559067823495936|1|0|False|1|1
79870|2,4-bis(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1ccc(O)c(C(C)(C)CC(C)(C)C)c1|23|318.5450000000001|6.819800000000008|20.23|1|1|0.7272727272727273|4|1|1|23|0|0.645437386856854|0.2307565887450631|2.5771875183319235|-0.2405687620680826|0|0|False|1|1
79874|2-(3,4-dichlorophenyl)acetic acid|O=C(O)Cc1ccc(Cl)c(Cl)c1|12|205.04|2.6205000000000007|37.3|1|1|0.125|2|1|1|12|0|0.8050196902804028|0.2071308439954605|1.6004468498693765|-0.7813524776540833|1|0|False|1|1
79878|2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid|CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1|23|313.353|3.167600000000001|77.84|4|2|0.2222222222222222|6|2|2|23|0|0.8009658705840724|0.7713605232112734|2.070462849896911|-0.6053128713717654|1|0|False|1|1
79881|8-formylnaphthalene-1-carboxylic acid|O=Cc1cccc2cccc(C(=O)O)c12|15|200.193|2.3505|54.370000000000005|2|1|0.0|2|2|2|15|0|0.7567961430470412|0.3828862723898145|1.991744107814906|0.1306625267452466|1|0|False|1|1
79887|5-[(5-chloro-2-hydroxyphenyl)diazenyl]quinolin-8-ol|Oc1ccc(Cl)cc1N=Nc1ccc(O)c2ncccc12|21|299.71700000000004|4.714800000000002|78.07000000000001|5|2|0.0|2|3|3|21|0|0.6722740524570598|0.739280578722639|2.539979774278324|-0.8566262058550904|1|0|True|1|1
79900|2-(4-chloro-3,5-dimethylphenoxy)ethanol|Cc1cc(OCCO)cc(C)c1Cl|13|200.665|2.32794|29.46|2|1|0.4|3|1|1|13|0|0.8117853232787676|0.2511619674628771|1.951298651107728|-0.3940949180152999|1|0|False|1|1
79901|7-dimethoxyphosphinothioyloxy-4-methylchromen-2-one|COP(=S)(OC)Oc1ccc2c(C)cc(=O)oc2c1|19|300.27200000000005|2.997520000000001|57.900000000000006|6|0|0.25|4|2|2|19|0|0.6388375410125057|0.5719701020015566|2.6951495352404944|0.0849506236573683|1|0|False|1|1
79914|(4-chlorophenyl)-(4-dimethoxyphosphinothioyloxyphenyl)diazene|COP(=S)(OC)Oc1ccc(N=Nc2ccc(Cl)cc2)cc1|22|356.7710000000001|5.651500000000004|52.41|6|0|0.1428571428571428|6|2|2|22|0|0.4952993043044836|0.614318212836356|2.665934275300902|-0.4894122544393591|0|0|True|1|1
79917|3-dimethoxyphosphinothioyloxy-1H-pyridazin-6-one|COP(=S)(OC)Oc1ccc(=O)[nH]n1|14|236.189|0.6659999999999999|73.44|6|1|0.3333333333333333|4|1|1|14|0|0.7742202058862299|0.4470626160692106|3.2525307881212875|-0.6733731850739856|1|0|False|1|1
79920|2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide|COc1ccc(NC(=O)c2cc3ccc4c5ccccc5[nH]c4c3cc2O)c(C)c1|30|396.44600000000014|5.749220000000004|74.35|3|3|0.08|3|5|5|30|0|0.3634939927110527|0.4778378498017246|2.2089971096612686|-0.4695704195939433|0|0|False|1|1
79927|2-methyl-4,6-bis(phenyldiazenyl)phenol|Cc1cc(N=Nc2ccccc2)cc(N=Nc2ccccc2)c1O|24|316.3640000000001|6.531420000000005|69.67|5|1|0.0526315789473684|4|3|3|24|0|0.5458795511842668|0.8371777755998457|2.576258738055952|-0.3581338014251208|0|0|True|1|1
79930|5-chloro-3-(trichloromethyl)-1,2,4-thiadiazole|Clc1nc(C(Cl)(Cl)Cl)ns1|10|237.926|3.0182|25.78|3|0|0.3333333333333333|0|1|1|10|0|0.6488088154917019|0.2161014613752453|3.5276013193382365|-1.31157191235959|1|0|False|1|1
79932|disodium;4-[[3-carboxy-5-[(4-nitrophenyl)diazenyl]-4-oxidophenyl]diazenyl]benzenesulfonate|O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc(N=Nc2ccc([N+](=O)[O-])cc2)c1[O-]|33|469.3910000000002|4.101500000000002|210.14|11|1|0.0|7|3|3|33|0|0.2295476167293701|0.3464668485272402|3.437017207697359|-0.7585073145718121|0|0|True|1|1
79933|2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid|O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)cc(N=Nc2ccc([N+](=O)[O-])cc2)c1O|33|471.4070000000002|5.076100000000003|204.48|10|3|0.0|7|3|3|33|0|0.1828437910924452|0.3571579173902503|2.957121687832608|-0.6530831747794787|0|0|True|1|1
79945|2-chloro-5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfobenzoic acid|O=C(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)O)cc1Cl|27|406.8030000000001|4.559100000000002|136.61999999999998|6|3|0.0|4|3|3|27|0|0.4287273961196596|0.6998945499187985|2.616589787201846|-0.6171376940601816|1|0|True|1|1
79946|barium(2+);4-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylbenzenesulfonate|Cc1cc(N=Nc2c(O)ccc3ccccc23)ccc1S(=O)(=O)[O-]|24|341.3680000000001|4.173320000000003|102.15|6|1|0.0588235294117647|3|3|3|24|0|0.5700947966284449|0.7457672211909323|2.797845203530775|-0.7666350545612457|1|0|True|1|1
79947|4-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylbenzenesulfonic acid|Cc1cc(N=Nc2c(O)ccc3ccccc23)ccc1S(=O)(=O)O|24|342.3760000000001|4.515920000000003|99.32|5|2|0.0588235294117647|3|3|3|24|0|0.5398390801975916|0.8136002813253712|2.4881150083528194|-0.6886285770578708|1|0|True|1|1
79949|5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid|O=S(=O)(O)c1cccc2c(N=Nc3c(O)ccc4ccccc34)cccc12|27|378.4090000000001|5.360700000000004|99.32|5|2|0.0|3|4|4|27|0|0.3700957572588196|0.7441453850037062|2.440168719080779|-0.5075768650355224|0|0|True|1|1
79950|2-(5-oxo-3-phenyl-4H-pyrazol-1-yl)benzenesulfonic acid|O=C1CC(c2ccccc2)=NN1c1ccccc1S(=O)(=O)O|22|316.338|2.0743|87.04|4|1|0.0666666666666666|3|3|2|22|0|0.878231265070331|0.6887433877227103|2.293517401851769|-0.8045549724038181|1|0|False|1|1
79951|4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline|COc1cc(-c2cc(OC)c(N)cc2Cl)c(Cl)cc1N|20|313.184|3.8420000000000014|70.5|4|2|0.1428571428571428|3|2|2|20|0|0.8446310408915924|0.7072892321038347|2.2665875902632315|-0.1789685871428149|1|0|False|1|1
79952|5-amino-2-chloro-4-sulfobenzoic acid|Nc1cc(C(=O)O)c(Cl)cc1S(=O)(=O)O|15|251.647|0.8671000000000002|117.69|4|3|0.0|2|1|1|15|0|0.5301128743970214|0.3556867546255189|2.206895466982054|-0.8177961109238333|1|0|False|1|1
79954|2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid|Cc1ccc2nc(-c3ccc4nc(-c5ccc(N)cc5)sc4c3)sc2c1S(=O)(=O)O|30|453.57000000000016|5.377320000000004|106.17|7|2|0.0476190476190476|3|5|5|30|0|0.2806564371156345|0.5237500483338017|2.5706439874893228|-1.1934417028769166|0|1|False|1|1
79955|2-(4-amino-3-sulfophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid|Cc1ccc2nc(-c3ccc(N)c(S(=O)(=O)O)c3)sc2c1S(=O)(=O)O|25|400.4590000000001|2.34732|147.64999999999998|7|3|0.0714285714285714|3|3|3|25|0|0.4480894420965463|0.5628229298425466|2.6184661615497777|-1.1405893886193803|1|0|False|1|1
79956|6-methyl-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-7-sulfonic acid|CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)cc2)C(=O)C1|27|401.46900000000016|3.631020000000002|99.93|6|1|0.1666666666666666|3|4|3|27|0|0.6756611245208165|0.7861017818484629|2.711772115684175|-1.2622014912313264|1|0|False|1|1
79957|N-(4-amino-3-methylphenyl)-N-ethylbenzamide|CCN(C(=O)c1ccccc1)c1ccc(N)c(C)c1|19|254.333|3.243920000000001|46.33|2|1|0.1875|3|2|2|19|0|0.8545871522150762|0.424185018851279|1.8503966938873613|-1.6354143255639213|1|0|False|1|1
79959|2,4,6-tris(2-methylpropyl)phenol|CC(C)Cc1cc(CC(C)C)c(O)c(CC(C)C)c1|19|262.43699999999995|4.987700000000005|20.23|1|1|0.6666666666666666|6|1|1|19|0|0.7656140820868125|0.2267522746430399|2.3332172512168263|0.7049244862549053|1|0|False|1|1
79960|2,4,6-tributylphenol|CCCCc1cc(CCCC)c(O)c(CCCC)c1|19|262.4369999999999|5.420000000000006|20.23|1|1|0.6666666666666666|9|1|1|19|0|0.6297057933132598|0.1943692089834925|2.104107869504197|0.5498872660033001|0|0|False|1|1
79963|2-amino-5-[(4-amino-3-sulfophenyl)carbamoylamino]benzenesulfonic acid|Nc1ccc(NC(=O)Nc2ccc(N)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O|26|402.41000000000014|0.9884|201.91|7|6|0.0|4|2|2|26|0|0.3181629660965762|0.2164954816162952|2.326258920901788|-0.8560415998544886|0|0|False|1|1
79966|5,7-dichloro-4-methyl-1-benzothiophen-3-one|Cc1c(Cl)cc(Cl)c2c1C(=O)CS2|13|233.119|3.5902200000000004|17.07|2|0|0.2222222222222222|0|2|1|13|0|0.6806230016611566|0.1611079645054178|3.0379487609978373|-0.2994722964872538|1|0|False|1|1
79968|5-hydroxy-6-(naphthalen-1-yldiazenyl)naphthalene-1-sulfonic acid|O=S(=O)(O)c1cccc2c(O)c(N=Nc3cccc4ccccc34)ccc12|27|378.4090000000001|5.360700000000004|99.32|5|2|0.0|3|4|4|27|0|0.3700957572588196|0.7441453850037062|2.455440846952907|-0.465893059840974|0|0|True|1|1
79971|barium(2+);5-[(2-chlorophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate|O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3Cl)c(O)ccc2c1|24|361.78600000000006|4.518300000000003|102.15|6|1|0.0|3|3|3|24|0|0.5468176536175166|0.7600060343031138|2.849251632922279|-0.808572561255629|1|0|True|1|1
79972|5-[(2-chlorophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1ccc2c(N=Nc3ccccc3Cl)c(O)ccc2c1|24|362.794|4.860900000000003|99.32|5|2|0.0|3|3|3|24|0|0.5128673895383672|0.8287727496027167|2.505470232233417|-0.7785727702346708|1|0|True|1|1
79973|5,6,12,13-tetrahydroquinolino[2,3-b]acridine-7,14-dione|O=c1c2c([nH]c3ccccc13)Cc1c([nH]c3ccccc3c1=O)C2|24|314.3440000000001|2.864600000000001|65.72|2|2|0.1|0|5|4|24|0|0.4614430525806327|0.3961629864712168|2.693539617176832|-0.0028122834094583|1|0|False|1|1
79974|2,6-bis[(2,4-dimethylphenyl)hydrazinylidene]cyclohex-4-ene-1,3-dione|Cc1ccc(NN=c2ccc(=O)c(=NNc3ccc(C)cc3C)c2=O)c(C)c1|28|374.4440000000002|2.371880000000001|82.91999999999999|6|2|0.1818181818181818|4|3|3|28|0|0.6870687590872832|0.8344734799781287|2.673190976615325|-0.552719452587457|1|0|True|1|1
79975|disodium;8-[[4-[acetyl(cyclohexyl)amino]phenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate|CC(=O)N(c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1)C1CCCCC1|37|545.5950000000001|4.454600000000004|179.66|10|1|0.2916666666666667|6|4|3|37|0|0.3480863092291608|0.43193672158424|3.481615044167209|-0.7187428228347675|0|1|True|1|1
79976|8-[[4-[acetyl(cyclohexyl)amino]phenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonic acid|CC(=O)N(c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1)C1CCCCC1|37|547.6110000000001|5.139800000000004|174.0|8|3|0.2916666666666667|6|4|3|37|0|0.2807513369724361|0.5105883947440818|3.052225451407028|-0.6908901375512271|0|1|True|1|1
79977|4-methoxy-3-[[3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoic acid|COc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)ccc2OC)cc1|25|343.3350000000001|2.613500000000001|101.93|5|2|0.1666666666666666|7|2|2|25|0|0.5917457194137528|0.7941395235601959|1.806918794705069|-0.698433506171136|1|0|False|1|1
79983|2,5-ditert-butylphenol|CC(C)(C)c1ccc(C(C)(C)C)c(O)c1|15|206.329|3.987200000000003|20.23|1|1|0.5714285714285714|0|1|1|15|0|0.6802500634680616|0.1620556045902535|2.173187369816062|0.0073121280319599|1|0|False|1|1
80003|1-[amino(methoxy)phosphinothioyl]oxy-4-tert-butyl-2-chlorobenzene|COP(N)(=S)Oc1ccc(C(C)(C)C)cc1Cl|17|293.756|3.845900000000002|44.48|3|1|0.4545454545454545|3|1|1|17|2|0.859957323283133|0.3809975722647516|3.3001490233892863|-0.7922749746088293|1|0|False|1|1
80023|N-(9,10-dioxoanthracen-1-yl)-4-phenylbenzamide|O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(-c2ccccc2)cc1|31|403.43700000000007|5.381300000000004|63.24|3|1|0.0|3|5|4|31|0|0.4398020944364922|0.6276176698601603|1.8915390882177807|-0.4705143483578711|0|1|True|1|1
80033|N'-benzyl-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine;hydrochloride|CN(C)CCN(Cc1ccccc1)c1ncccn1|19|256.353|2.0447999999999995|32.260000000000005|4|0|0.3333333333333333|6|2|2|19|0|0.7915186927488758|0.4978637330142606|2.099717474993048|-1.1104753501024682|1|0|False|1|1
80040|(2-methylphenyl)-diphenylphosphane|Cc1ccccc1P(c1ccccc1)c1ccccc1|20|276.319|3.7532200000000016|0.0|0|0|0.0526315789473684|3|3|3|20|0|0.6390605182243949|0.3277558475424346|2.107574204778661|-0.0075502957665949|1|0|False|1|1
80042|N,N-dimethyl-2-phenothiazin-10-ylethanamine;hydrochloride|CN(C)CCN1c2ccccc2Sc2ccccc21|19|270.401|3.850900000000003|6.48|3|0|0.25|3|3|2|19|0|0.8361784165829083|0.2456073599902716|2.0247468456224187|-1.1089016565696266|1|0|True|1|1
80045|1-chloro-4-(chloromethylsulfonyl)benzene|O=S(=O)(CCl)c1ccc(Cl)cc1|12|225.09600000000003|2.3100000000000005|34.14|2|0|0.1428571428571428|2|1|1|12|0|0.7234477322451519|0.2070005195694793|1.906784349869378|-1.4470669772689997|1|0|False|1|1
80049|1,2,3,4,5-pentachloro-6-diethoxyphosphorylsulfanylbenzene|CCOP(=O)(OCC)Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl|20|418.49300000000017|7.226800000000002|35.53|4|0|0.4|6|1|1|20|0|0.2773596368146919|0.4192836063648424|3.2552086947997214|-0.131896223207645|0|0|False|1|1
80054|4-[methyl(phenoxy)phosphinothioyl]oxybenzonitrile|CP(=S)(Oc1ccccc1)Oc1ccc(C#N)cc1|19|289.296|3.9553800000000026|42.25|4|0|0.0714285714285714|4|2|2|19|2|0.7990571043121162|0.5429223479621963|2.801705860597721|-0.7659495394072051|1|0|False|1|1
80060|1-phenanthren-2-ylethanone|CC(=O)c1ccc2c(ccc3ccccc32)c1|17|220.271|4.195600000000002|17.07|1|0|0.0625|1|3|3|17|0|0.4435238545763719|0.2153824556547754|1.5924402082141835|-0.2522498183729588|1|0|False|1|1
80066|(benzenesulfonyldisulfanyl)sulfonylbenzene|O=S(=O)(SSS(=O)(=O)c1ccccc1)c1ccccc1|20|346.47600000000006|3.1456000000000017|68.28|6|0|0.0|5|2|2|20|0|0.7748482690165718|0.6304024526201674|2.451380712332538|-0.34865434106365|1|0|False|1|1
80069|1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;hydrochloride|CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1|18|247.338|2.3347000000000007|40.54|3|1|0.5333333333333333|3|2|1|18|0|0.8909068281271513|0.3500107765575079|2.4549766567611453|0.153688579748761|1|0|False|1|1
80071|2-hydroxy-5-sulfobenzoic acid;methane|O=C(O)c1cc(S(=O)(=O)O)ccc1O|14|218.186|0.3371|111.9|4|3|0.0|2|1|1|14|0|0.6167337404257873|0.3440008386135563|1.901442124153677|-0.3755173015288428|1|0|False|1|1
80078|3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid|Cc1ccc(C(=O)O)cc1N(CCCl)CCCl|17|276.16299999999995|2.9772200000000018|40.54|2|1|0.4166666666666667|6|1|1|17|0|0.81192086908223|0.3227846026062431|2.354070260770321|-0.549048243684741|1|0|False|1|1
80083|4-N,4-N-bis(4-aminophenyl)benzene-1,4-diamine|Nc1ccc(N(c2ccc(N)cc2)c2ccc(N)cc2)cc1|22|290.37|3.903000000000002|81.3|4|3|0.0|3|3|3|22|0|0.6388551192953269|0.6892653779175311|1.7345072825074972|-0.3064153171747182|0|0|True|1|1
80084|2-benzhydryloxyethyl-diethyl-methylazanium;iodide|CC[N+](C)(CC)CCOC(c1ccccc1)c1ccccc1|22|298.45000000000005|4.279000000000004|9.23|1|0|0.4|8|2|2|22|0|0.6610131692881228|0.2243178633091097|2.3428552253186243|-0.03625161128815|1|0|False|1|1
80085|2-benzhydryloxyethyl-diethyl-methylazanium|CC[N+](C)(CC)CCOC(c1ccccc1)c1ccccc1|22|298.45000000000005|4.279000000000004|9.23|1|0|0.4|8|2|2|22|0|0.6610131692881228|0.2243178633091097|2.3428552253186243|-0.03625161128815|1|0|False|1|1
80086|N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine;hydrochloride|CCN(CCCc1ccccc1)CCCc1ccccc1|21|281.443|4.5739000000000045|3.24|1|0|0.4|9|2|2|21|0|0.6503589923023259|0.3116255738635545|1.6659808412758412|-0.6268091772147761|1|0|False|1|1
80091|4-(octadecylcarbamoyl)benzoic acid|CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)O)cc1|30|417.634|7.376100000000007|66.4|2|2|0.6923076923076923|19|1|1|30|0|0.2307799447199572|0.3026356373833944|1.9290133887310343|-0.25723783210546|0|0|False|1|1
80102|tert-butyl(diphenyl)phosphane|CC(C)(C)P(c1ccccc1)c1ccccc1|17|242.302|3.9178000000000015|0.0|0|0|0.25|2|2|2|17|0|0.700165478926185|0.2661984020263133|2.3507310049174794|-0.0346342938274058|1|0|False|1|1
80103|1-hydroxy-2-methoxyanthracene-9,10-dione|COc1ccc2c(c1O)C(=O)c1ccccc1C2=O|19|254.241|2.1762|63.6|4|1|0.0666666666666666|1|3|2|19|0|0.722515692529341|0.5518650232932082|1.9129630218989728|0.8638536784181315|1|0|True|1|1
80104|N,N-diethyl-2-(2-methoxy-6-prop-2-enylphenoxy)ethanamine|C=CCc1cccc(OC)c1OCCN(CC)CC|19|263.3809999999999|3.144300000000002|21.700000000000003|3|0|0.5|9|1|1|19|0|0.6388612379069337|0.2423657608000725|2.1718913237857667|-0.5973665347462841|1|0|False|1|1
80108|1-phenylnonan-1-one|CCCCCCCCC(=O)c1ccccc1|16|218.34000000000003|4.619900000000004|17.07|1|0|0.5333333333333333|8|1|1|16|0|0.4593852526848501|0.1688622528684376|1.4751247295289325|-0.0433119026564249|1|0|False|1|1
80117|N-(2-benzoyl-4-chlorophenyl)-2-chloro-N-methylacetamide|CN(C(=O)CCl)c1ccc(Cl)cc1C(=O)c1ccccc1|21|322.19100000000003|3.7726000000000015|37.38|2|0|0.125|4|2|2|21|0|0.6345867206179716|0.3820325541531635|2.0633505169838937|-1.2684635072138|1|0|False|1|1
80119|disodium;1-amino-4-(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)-9,10-dioxoanthracene-2-sulfonate|Nc1c(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O|42|602.5580000000003|1.877|234.72|12|2|0.0|3|6|4|42|0|0.2181210651149329|0.3794941968152341|3.1547575837277027|0.0293542356243404|0|0|True|1|1
80120|1-amino-4-(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)-9,10-dioxoanthracene-2-sulfonic acid|Nc1c(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O|42|604.5740000000003|2.5622000000000007|229.06|10|4|0.0|3|6|4|42|0|0.1686791222177378|0.3054483758055347|2.7730288387884308|0.1041277569940071|0|0|True|1|1
80121|6-heptyl-1,3,5-triazine-2,4-diamine|CCCCCCCc1nc(N)nc(N)n1|15|209.297|1.5488999999999995|90.71|5|2|0.7|6|1|1|15|0|0.6934906055213246|0.4912356014088968|2.1813210308918283|-0.5830928998814267|1|0|False|1|1
80122|7-(3-methylpyrazol-1-yl)-3-phenylchromen-2-one|Cc1ccn(-c2ccc3cc(-c4ccccc4)c(=O)oc3c2)n1|23|302.333|3.954120000000003|48.03|4|0|0.0526315789473684|2|4|4|23|0|0.5266535303226992|0.4869563429963147|2.189594193180492|-1.1868951535243348|1|0|False|1|1
80130|4-[(4-ethylphenyl)diazenyl]-N,N,3-trimethylaniline|CCc1ccc(N=Nc2ccc(N(C)C)cc2C)cc1|20|267.376|5.038820000000005|27.96|3|0|0.2941176470588235|4|2|2|20|0|0.7131677075007666|0.4123769341134156|2.241399586600229|-1.4058730672126456|0|0|True|1|1
80131|(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol|COc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1|20|286.28000000000003|-1.126100000000001|108.61|7|4|0.5384615384615384|4|2|1|20|10|0.5545825558159573|0.2756088287666726|3.1966264777408195|1.6613369469259047|1|0|False|1|1
80132|2-chloro-4-nitrobenzenediazonium;naphthalene-2-sulfonate|O=S(=O)([O-])c1ccc2ccccc2c1|14|207.23|1.7439000000000002|57.2|3|0|0.0|1|2|2|14|0|0.6691114616025359|0.3696614753269326|2.19620602947912|-0.8411484821079643|1|0|False|1|1
80139|N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;hydrochloride|COc1ccc(CN(CCN(C)C)c2ccccn2)cc1|21|285.391|2.658400000000001|28.6|4|0|0.3529411764705882|7|2|2|21|0|0.7817668594270732|0.5020317714992703|2.000750543509092|-1.1594709877377094|1|0|False|1|1
80141|1-[3-[cyclohexyl(methyl)amino]propylamino]-4-(methylamino)-9,10-dioxoanthracene-2-carboxamide|CNc1cc(C(N)=O)c(NCCCN(C)C2CCCCC2)c2c1C(=O)c1ccccc1C2=O|33|448.5670000000003|3.669100000000002|104.52999999999996|6|3|0.4230769230769231|8|4|2|33|0|0.4543641696134111|0.700296434843805|2.72339538782988|-0.587996129214412|1|0|True|1|1
80146|11,12-dihydro-5H-benzo[c][1]benzazocin-6-one|O=C1Nc2ccccc2CCc2ccccc21|17|223.27499999999995|3.0375000000000014|29.1|1|1|0.1333333333333333|0|3|2|17|0|0.7303852798081477|0.2514414953211248|1.845724735686712|-0.1519008354122882|1|0|False|1|1
80148|1-phenyldecan-1-one|CCCCCCCCCC(=O)c1ccccc1|17|232.367|5.010000000000005|17.07|1|0|0.5625|9|1|1|17|0|0.4318222654598181|0.1523087568724683|1.512039266298956|-0.0407641436766352|0|0|False|1|1
80150|N-ethyl-N-(2,4,6-trinitrophenyl)nitramide|CCN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]|21|301.171|1.4291999999999998|175.79999999999998|8|0|0.25|6|1|1|21|0|0.5547202870043312|0.2603183037105963|3.0090205435090924|-0.8294271082320379|0|0|False|1|1
80151|4-hexadecylsulfonylaniline|CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(N)cc1|26|381.626|6.523800000000007|60.16|3|1|0.7272727272727273|16|1|1|26|0|0.2616393870519327|0.3561290441549494|2.0470278262619974|-0.5887267299118653|0|0|False|1|1
80152|4-[2-(4-hydroxyphenyl)ethyl]phenol|Oc1ccc(CCc2ccc(O)cc2)cc1|16|214.26400000000004|2.883000000000001|40.46|2|2|0.1428571428571428|3|2|2|16|0|0.8243457355072255|0.3967332220012315|1.4829050028624575|0.3318130920846562|1|0|False|1|1
80158|2-hydroxy-5-[(4-sulfophenyl)diazenyl]benzoic acid|O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O|22|322.29800000000006|2.752500000000001|136.62|6|3|0.0|4|2|2|22|0|0.5844099078769095|0.587823905117879|2.3849195110329102|-0.3897213460323545|1|0|True|1|1
80162|[benzyl(phosphonomethyl)amino]methylphosphonic acid|O=P(O)(O)CN(Cc1ccccc1)CP(=O)(O)O|18|295.168|0.7589999999999999|118.3|3|4|0.3333333333333333|6|1|1|18|0|0.5719780194321208|0.292691457250762|2.619470233684224|-0.4687777463075555|1|0|False|1|1
80163|1-(2-bromoethyl)-2-methyl-5-nitroimidazole|Cc1ncc([N+](=O)[O-])n1CCBr|12|234.053|1.4946199999999998|60.96|4|0|0.5|3|1|1|12|0|0.4518679212187255|0.3648048323869853|2.923520407561684|-1.7793615358122583|1|0|False|1|1
80173|1,1-diphenyl-3-pyrrolidin-1-ylpropan-1-ol|OC(CCN1CCCC1)(c1ccccc1)c1ccccc1|21|281.39900000000006|3.408400000000002|23.47|2|1|0.3684210526315789|5|3|2|21|0|0.9076090232579126|0.400059407012947|1.9501284839557425|-0.6069392281920096|1|0|False|1|1
80174|2-amino-4-(2,4,4-trimethylpentan-2-yl)phenol|CC(C)(C)CC(C)(C)c1ccc(O)c(N)c1|16|221.344|3.688200000000002|46.25|2|2|0.5714285714285714|2|1|1|16|0|0.5907297625403773|0.2724978184905492|2.3536820588380127|-0.343736650355725|1|0|False|1|1
80175|1,5-bis(furan-2-yl)pentan-3-one|O=C(CCc1ccco1)CCc1ccco1|16|218.25199999999995|3.007100000000002|43.35|3|0|0.3076923076923077|6|2|2|16|0|0.748104110969894|0.4486944832061181|2.2328666422877763|-0.1831370519944687|1|0|False|1|1
80178|(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc(OCc2ccccc2)cc1O|23|304.345|4.202200000000003|46.53|3|1|0.05|5|3|3|23|0|0.718490270909871|0.6547517895217988|1.6318545835364056|-0.2649729024114348|1|0|False|1|1
80184|2-(2-chloroacetyl)oxybenzoic acid|O=C(CCl)Oc1ccccc1C(=O)O|14|214.604|1.529|63.60000000000001|3|1|0.1111111111111111|3|1|1|14|0|0.4708996230126379|0.3700385591059297|1.89499920917392|-0.2795296927397499|1|0|False|1|1
80185|(4-benzoylpiperazin-1-yl)-phenylmethanone|O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1|22|294.35400000000004|2.2848000000000006|40.620000000000005|2|0|0.2222222222222222|2|3|2|22|0|0.8523794686933804|0.3294303165226918|1.406299482706839|-0.7686690121749545|1|0|False|1|1
80189|1-benzyl-4-hydroxypiperidine-4-carbonitrile|N#CC1(O)CCN(Cc2ccccc2)CC1|16|216.284|1.53708|47.26|3|1|0.4615384615384615|2|2|1|16|0|0.7626924392360513|0.3221866519110059|2.2310344285255894|-0.7839114536472563|1|0|False|1|1
80194|1-tert-butyl-2-methoxy-3,5-dinitrobenzene|COc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(C)(C)C|18|254.242|2.809100000000001|95.51|5|0|0.4545454545454545|3|1|1|18|0|0.6099719673910275|0.3952650093724883|2.33677529221265|-0.7937849582663054|1|0|False|1|1
80205|2-(diethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione|CCOP(=S)(OCC)SCN1C(=O)c2ccccc2C1=O|21|345.38200000000006|3.270800000000002|55.84|6|0|0.3846153846153846|7|2|1|21|0|0.558377809440242|0.4347472393329585|2.7391598008035203|-0.4441258055868951|1|0|False|1|1
80207|1-(5-methyl-1-phenylpyrazol-4-yl)ethanone|CC(=O)c1cnn(-c2ccccc2)c1C|15|200.241|2.3833200000000003|34.89|3|0|0.1666666666666666|2|2|2|15|0|0.6974673570980532|0.3520167410819281|1.7668001517709513|-1.8567121518480327|1|0|False|1|1
80216|6-tridecyl-1,3,5-triazine-2,4-diamine|CCCCCCCCCCCCCc1nc(N)nc(N)n1|21|293.459|3.889500000000001|90.71|5|2|0.8125|12|1|1|21|0|0.5704316069486344|0.4066123473014253|2.175221312739863|-0.4164949284867333|1|0|False|1|1
80221|3-benzoylbenzonitrile|N#Cc1cccc(C(=O)c2ccccc2)c1|16|207.232|2.7892800000000006|40.86|2|0|0.0|2|2|2|16|0|0.7102713435876672|0.3024249879347895|1.587666869997161|-1.1437255835967686|1|0|False|1|1
80227|3-bromo-N-(4-bromophenyl)-5-chloro-2-hydroxybenzamide|O=C(Nc1ccc(Br)cc1)c1cc(Cl)cc(Br)c1O|19|405.473|4.8229000000000015|49.33|2|2|0.0|2|2|2|19|0|0.7524467140209866|0.4681009258747738|1.8929033813943408|-1.3329057601629473|1|0|False|1|1
80229|N-(2-acetylphenyl)-2,2-dichloroacetamide|CC(=O)c1ccccc1NC(=O)C(Cl)Cl|15|246.093|2.6314|46.17|2|1|0.2|3|1|1|15|0|0.6577544671632489|0.2956773960699613|1.8957142726500693|-0.7797512715635|1|0|False|1|1
80250|4-octylbenzenesulfonic acid|CCCCCCCCc1ccc(S(=O)(=O)O)cc1|18|270.394|3.836300000000003|54.370000000000005|2|1|0.5714285714285714|8|1|1|18|0|0.5765825938349564|0.3349180151137961|1.7145314259919149|-0.1112351908685667|1|0|False|1|1
80251|4-(4-nitrophenoxy)aniline|Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1|17|230.223|2.9693000000000014|78.39|4|1|0.0|3|2|2|17|0|0.4991055392183326|0.6382770211917999|1.657304081840557|-0.8595691843524529|1|0|True|1|1
80253|magnesium;[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylamino]methanesulfonate|Cc1c(CNCS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C|21|310.355|0.0767199999999996|96.16000000000004|7|1|0.3076923076923077|5|2|2|21|0|0.7888172500068632|0.6030242157799695|2.8903577904726543|-1.3279903762902288|1|0|False|1|1
80254|[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylamino]methanesulfonic acid|Cc1c(CNCS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C|21|311.363|0.4193199999999997|93.33|6|2|0.3076923076923077|5|2|2|21|0|0.7806447449710593|0.6968533289955604|2.5973828916872286|-1.0765024867471809|1|0|False|1|1
80258|5-phenyl-1,10-phenanthroline|c1ccc(-c2cc3cccnc3c3ncccc23)cc1|20|256.30799999999994|4.450000000000003|25.78|2|0|0.0|1|4|4|20|0|0.4701068875363137|0.2600274776548298|1.8578965646222048|-0.3736691651113199|1|0|False|1|1
80259|4-phenyl-2-(4-phenylpyridin-2-yl)pyridine|c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1|24|308.384|5.477600000000004|25.78|2|0|0.0|3|4|4|24|0|0.5007646206992842|0.3187703672234964|1.6997063415942026|-0.3708722496754209|0|0|False|1|1
80262|1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium;dibromide|CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1|26|354.58200000000016|5.869400000000007|7.76|0|0|0.5833333333333334|13|2|2|26|0|0.3138371577628295|0.1530262992269595|2.537390426802117|0.0212864589065807|0|0|False|1|1
80263|1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium|CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1|26|354.58200000000016|5.869400000000007|7.76|0|0|0.5833333333333334|13|2|2|26|0|0.3138371577628295|0.1530262992269595|2.537390426802117|0.0212864589065807|0|0|False|1|1
80265|1-methoxy-3-(3-methoxyphenyl)benzene|COc1cccc(-c2cccc(OC)c2)c1|16|214.264|3.370800000000002|18.46|2|0|0.1428571428571428|3|2|2|16|0|0.7794709065377684|0.2744304896586183|1.3667364352145537|-0.3417875269121812|1|0|False|1|1
80271|tris(2-methylphenyl)phosphane|Cc1ccccc1P(c1ccccc1C)c1ccccc1C|22|304.37300000000005|4.370060000000003|0.0|0|0|0.1428571428571428|3|3|3|22|0|0.6303470760849654|0.3382687442274988|2.1648048400387605|-0.0633409069142681|1|0|False|1|1
80274|2-[(2S)-4-methyl-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid|CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2NC(CC(=O)O)C1=O|31|428.5330000000002|1.7655999999999998|101.98000000000002|5|3|0.6086956521739131|4|4|1|31|2|0.675610936933735|0.5200446390516916|3.204013592703576|-0.2394894416259806|1|0|False|1|1
80275|2-[(2S)-4-methyl-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid;hydrochloride|CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2NC(CC(=O)O)C1=O|31|428.5330000000002|1.7655999999999998|101.98000000000002|5|3|0.6086956521739131|4|4|1|31|2|0.675610936933735|0.5200446390516916|3.204013592703576|-0.2394894416259806|1|0|False|1|1
80277|1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole|FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl|23|372.1490000000001|4.2432000000000025|39.94|4|0|0.3846153846153846|7|2|2|23|2|0.6828955097865589|0.5986415483637298|3.448981305431654|-1.4970135535666813|1|0|False|1|1
80309|2-hydroxy-1-methoxyanthracene-9,10-dione|COc1c(O)ccc2c1C(=O)c1ccccc1C2=O|19|254.241|2.1762|63.6|4|1|0.0666666666666666|1|3|2|19|0|0.7225156925293409|0.5518650232932082|2.0073284790832986|1.1241432264267477|1|0|True|1|1
80311|N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;hydrochloride|CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1|20|289.81|3.303200000000001|19.37|3|0|0.3125|6|2|2|20|0|0.8132733995592482|0.4009827169641833|2.0262396820311146|-1.480253492902895|1|0|False|1|1
80332|2-hydroxy-5-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-sulfophenyl]sulfonylbenzoic acid|CC1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)c2ccc(O)c(C(=O)O)c2)C(=O)C1|30|454.4380000000003|1.2825|178.70999999999998|8|3|0.1176470588235294|5|3|2|30|0|0.5610510717506406|0.4424408632116787|2.780150955815113|-0.7881179071333201|0|0|False|1|1
80333|5-[(4-aminobenzoyl)amino]-2-hydroxybenzoic acid|Nc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1|20|272.26|1.9249|112.65000000000002|4|4|0.0|3|2|2|20|0|0.5034019159172476|0.4459464543730143|1.7018909002865428|-0.801424508055425|1|0|False|1|1
80334|3-[(4-aminobenzoyl)amino]-2-hydroxy-5-sulfobenzoic acid|Nc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc(C(=O)O)c2O)cc1|24|352.32400000000007|1.1716|167.01999999999998|6|5|0.0|4|2|2|24|0|0.3103209403564392|0.3152921007255465|2.130686169374634|-0.6931672104732293|0|0|False|1|1
80335|4-[(4-aminophenyl)sulfonylamino]-2-hydroxybenzoic acid|Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)c(O)c2)cc1|21|308.315|1.4734|129.72|5|4|0.0|4|2|2|21|0|0.6328256017187426|0.4816014204448501|1.922900300594112|-0.962068796862881|1|0|False|1|1
80336|2-[methyl-(4-nitrophenoxy)phosphoryl]oxy-1-phenylethanone|CP(=O)(OCC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1|23|335.2520000000001|3.6960000000000015|95.74|6|0|0.1333333333333333|7|2|2|23|2|0.3312374304891767|0.6214280854660416|2.718273613123962|-0.7094726716487303|1|0|False|1|1
80342|4-anilinobenzenesulfonate;barium(2+)|O=S(=O)([O-])c1ccc(Nc2ccccc2)cc1|17|248.283|2.3343000000000007|69.23|4|1|0.0|3|2|2|17|0|0.846265731900244|0.6435855076090358|2.0384540818405554|-1.008700672257588|1|0|False|1|1
80343|2-chloro-N,N-dimethyl-4-nitroaniline|CN(C)c1ccc([N+](=O)[O-])cc1Cl|13|200.625|2.3142000000000005|46.38|3|0|0.25|2|1|1|13|0|0.5437867509797103|0.2679255299876661|2.016104003402491|-2.025162284882524|1|0|True|1|1
80352|N-[5,8,14-trioxo-11-(trifluoromethyl)-13H-naphtho[2,3-c]acridin-6-yl]benzamide|O=C(Nc1cc2c(=O)c3ccc(C(F)(F)F)cc3[nH]c2c2c1C(=O)c1ccccc1C2=O)c1ccccc1|38|512.4430000000002|5.727800000000004|96.1|4|2|0.0344827586206896|2|6|5|38|0|0.2899029914529197|0.5762738832692036|2.5769568151973914|-0.4663931122661|0|1|True|1|1
80358|7-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid|CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(C)=O)ccc3c2O)cc1|31|442.45300000000015|4.124300000000002|157.52|7|4|0.1|5|3|3|31|0|0.3435967093737246|0.4750563976259084|2.5919055135571494|-0.6947716728221194|1|0|True|1|1
80359|1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2-sulfonic acid|Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1|29|409.4230000000001|2.6167000000000016|152.57999999999998|7|4|0.0|3|4|3|29|0|0.297485704163398|0.4351221924795846|2.42147357536738|-0.2656703258174379|0|0|True|1|1
80361|9-oxofluorene-4-carboxylic acid|O=C(O)c1cccc2c1-c1ccccc1C2=O|17|224.215|2.5962000000000005|54.37|2|1|0.0|1|3|2|17|0|0.690764714087557|0.3663789739443467|1.76261850491748|0.2762412276556|1|0|False|1|1
80362|tris(3-methylphenyl)phosphane|Cc1cccc(P(c2cccc(C)c2)c2cccc(C)c2)c1|22|304.3730000000001|4.370060000000003|0.0|0|0|0.1428571428571428|3|3|3|22|0|0.6303470760849654|0.3382687442274988|2.225030458130542|-0.2411258843524954|1|0|False|1|1
80367|disodium;3-hydroxy-4-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonate|O=S(=O)([O-])c1ccc2c(N=Nc3ccc(N=Nc4ccccc4)cc3)c(O)c(S(=O)(=O)[O-])cc2c1|35|510.5090000000002|5.184400000000005|184.07|11|1|0.0|6|4|4|35|0|0.2731688856266397|0.3519150239915006|3.456191613809735|-0.4642833000906028|0|1|True|1|1
80368|3-hydroxy-4-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2,7-disulfonic acid|O=S(=O)(O)c1ccc2c(N=Nc3ccc(N=Nc4ccccc4)cc3)c(O)c(S(=O)(=O)O)cc2c1|35|512.5250000000002|5.8696000000000055|178.41|9|3|0.0|6|4|4|35|0|0.2133504294342502|0.3959682948414709|3.004818301407851|-0.4529381315216886|0|1|True|1|1
80369|disodium;7-amino-4-hydroxy-3-[(5-hydroxy-6-phenyldiazenyl-7-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate|Nc1ccc2c(O)c(N=Nc3ccc4c(O)c(N=Nc5ccccc5)c(S(=O)(=O)[O-])cc4c3)c(S(=O)(=O)[O-])cc2c1|41|591.5830000000002|5.625400000000006|230.32|13|3|0.0|6|5|5|41|0|0.1259645339284976|0.3082712232716778|3.660790357166139|-0.3379053248393316|0|1|True|1|1
80374|triphenyl(propyl)phosphanium;bromide|CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1|22|305.38100000000003|4.390500000000003|0.0|0|0|0.1428571428571428|5|3|3|22|0|0.6132923628752771|0.3658452979117008|2.224133259669305|0.10737046453255|1|0|False|1|1
80375|triphenyl(propyl)phosphanium|CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1|22|305.38100000000003|4.390500000000003|0.0|0|0|0.1428571428571428|5|3|3|22|0|0.6132923628752771|0.3658452979117008|2.224133259669305|0.10737046453255|1|0|False|1|1
80382|4-[(4-aminophenyl)diazenyl]-2-methoxy-5-methylaniline|COc1cc(N=Nc2ccc(N)cc2)c(C)cc1N|19|256.309|3.583420000000001|85.99|5|2|0.1428571428571428|3|2|2|19|0|0.6496042712289173|0.6883328675875816|2.43100511188446|-0.5746159737364894|1|0|True|1|1
80393|2,33-diazanonacyclo[18.10.2.12,5.03,16.04,13.06,11.017,31.022,27.028,32]tritriaconta-1(30),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-pentadecaene-12,21-dione|O=c1c2ccccc2c2ccc3c4c(ccc1c24)c1ccc2c(=O)c4ccccc4c4nn3c1c24|35|446.4650000000002|6.440500000000003|51.44|4|0|0.0|0|9|9|35|0|0.1989426697616483|0.5583521017856912|2.769290313722861|-0.0464562232466028|0|1|False|1|1
80397|4-aminonaphthalene-2,7-disulfonic acid|Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12|19|303.317|0.9153999999999998|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268227|2.338999405062978|-0.3435108137202578|1|0|False|1|1
80401|2-(2-oxoacenaphthylen-1-ylidene)-1-benzothiophen-3-one|O=C1C(=c2c(=O)c3cccc4cccc2c43)Sc2ccccc21|23|314.365|3.606700000000002|34.14|3|0|0.0|0|5|4|23|0|0.4971335168448753|0.3469325783231765|2.5290440209646494|-0.2511249833215347|1|0|False|1|1
80402|4-N-(4-methoxyphenyl)benzene-1,4-diamine;sulfuric acid|COc1ccc(Nc2ccc(N)cc2)cc1|16|214.268|3.021000000000001|47.28|3|2|0.0769230769230769|3|2|2|16|0|0.7719180891996749|0.5067782660328851|1.4768344285255903|-0.5648461630724125|1|0|True|1|1
80404|2,6-ditert-butyl-4-(4-tert-butylphenyl)phenol|CC(C)(C)c1ccc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1|25|338.535|6.951700000000008|20.23|1|1|0.5|1|2|2|25|0|0.5960773119672121|0.2714958556703892|2.1365560092010814|-0.167298899826944|0|0|False|1|1
80410|5-chloro-2-methoxy-4-nitroaniline|COc1cc([N+](=O)[O-])c(Cl)cc1N|13|202.597|1.839|78.39|4|1|0.1428571428571428|2|1|1|13|0|0.4509371341385479|0.4010575102545366|2.098675949103848|-1.2664515295568617|1|0|False|1|1
80411|4-[1-(4-amino-3-methoxyphenyl)cyclohexyl]-2-methoxyaniline|COc1cc(C2(c3ccc(N)c(OC)c3)CCCCC2)ccc1N|24|326.44000000000005|4.118400000000003|70.5|4|2|0.4|4|3|2|24|0|0.8292465986849832|0.7570709497170317|2.438007917112192|0.2854419359442542|1|0|True|1|1
80412|5,5-dioxodibenzothiophene-3,7-diamine|Nc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1-2|17|246.291|1.6642|86.18|4|2|0.0|0|3|2|17|0|0.5905711886908698|0.5318533989621974|2.544956270874927|-0.6282865946868058|1|0|False|1|1
80413|5-chloro-2-phenoxyaniline;hydrochloride|Nc1cc(Cl)ccc1Oc1ccccc1|15|219.671|3.714500000000001|35.25|2|1|0.0|2|2|2|15|0|0.7818306682668323|0.3535014598801307|1.550645820056152|-0.8979487808524335|1|0|False|1|1
80414|5-chloro-2-(4-chlorophenoxy)aniline;hydrochloride|Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1|16|254.116|4.3679000000000014|35.25|2|1|0.0|2|2|2|16|0|0.8074181641013488|0.3670025332107567|1.6271238599637154|-0.804195925672906|1|0|False|1|1
80417|6-(dimethylamino)-4-hydroxynaphthalene-2-sulfonic acid|CN(C)c1ccc2cc(S(=O)(=O)O)cc(O)c2c1|18|267.3059999999999|1.8581|77.84|4|2|0.1666666666666666|2|2|2|18|0|0.8119698663484176|0.6146348033793634|2.2689663875303765|-0.4909828495135609|1|0|False|1|1
80418|4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid|CNc1ccc2cc(S(=O)(=O)O)cc(O)c2c1|17|253.279|1.8338|86.63000000000001|4|3|0.0909090909090909|2|2|2|17|0|0.7107340439336977|0.5448355819416987|2.2769923343489182|-0.2271911540528293|1|0|False|1|1
80419|7-hydroxynaphthalene-1,3,6-trisulfonic acid|O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)c(S(=O)(=O)O)cc2c1|23|384.36500000000007|0.2855000000000002|183.34|7|4|0.0|3|2|2|23|0|0.5360503018648659|0.3360541613604986|2.666682145855189|-0.1122814512996216|1|0|False|1|1
80424|4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one|O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21|29|470.0910000000002|6.2794000000000025|75.99000000000001|5|2|0.05|0|5|3|29|0|0.229976314988282|0.7430755978799947|3.4235820309021223|0.6452547631406449|0|1|False|1|1
80427|3,4,5-trihydroxy-N-phenylbenzamide|O=C(Nc1ccccc1)c1cc(O)c(O)c(O)c1|18|245.234|2.0557|89.79|4|4|0.0|2|2|2|18|0|0.60945948531229|0.4197779510808699|1.7626828106072985|-0.471340806109611|1|0|True|1|1
80429|N-benzyl-1,1-diethoxymethanimine|CCOC(=NCc1ccccc1)OCC|15|207.273|2.6156000000000006|30.82|3|0|0.4166666666666667|4|1|1|15|0|0.5609916254356186|0.2779258638527769|2.274049397873684|-0.2538801333156467|1|0|False|1|1
80430|1-(3,4-dichlorophenyl)-1-hydroxy-3-methylurea|CNC(=O)N(O)c1ccc(Cl)c(Cl)c1|14|235.07|2.5284000000000004|52.57000000000001|2|2|0.125|1|1|1|14|0|0.5800022952635991|0.2633235433746064|2.473985783197336|-1.118788594345714|1|0|False|1|1
80432|1,5-diphenylpentane-1,5-dione|O=C(CCCC(=O)c1ccccc1)c1ccccc1|19|252.31300000000005|3.922500000000003|34.14|2|0|0.1764705882352941|6|2|2|19|0|0.7300291940063001|0.3585887104125397|1.5196492232447962|-0.2104201203147368|1|0|False|1|1
80434|4-(4-aminophenoxy)benzene-1,2-diamine|Nc1ccc(Oc2ccc(N)c(N)c2)cc1|16|215.256|2.2255000000000003|87.28999999999999|4|3|0.0|2|2|2|16|0|0.6701495558037488|0.5262262271410555|1.92726232150218|-0.33697776654605|0|0|True|1|1
80442|N-(4-amino-2,5-dimethoxyphenyl)benzamide|COc1cc(NC(=O)c2ccccc2)c(OC)cc1N|20|272.30400000000003|2.5383|73.58|4|2|0.1333333333333333|4|2|2|20|0|0.8387578847822214|0.7098512098781209|1.6612902459408865|-0.968931844488855|1|0|False|1|1
80443|2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;dihydrochloride|Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O|21|286.287|1.8382000000000005|126.64|4|4|0.0666666666666666|4|2|2|21|0|0.6350273335044233|0.4605412600940079|2.1028954422945176|-0.0531378958819285|0|0|True|1|1
80444|2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid|Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O|21|286.287|1.8382000000000005|126.64|4|4|0.0666666666666666|4|2|2|21|0|0.6350273335044233|0.4605412600940079|2.1028954422945176|-0.0531378958819285|0|0|True|1|1
80445|1,3-dipyridin-2-ylurea|O=C(Nc1ccccn1)Nc1ccccn1|16|214.228|2.1206|66.91|3|2|0.0|2|2|2|16|0|0.8041601724015556|0.4984211546157304|1.823453548998085|-1.355044515846875|1|0|False|1|1
80447|1-(4-nitrophenyl)piperazine|O=[N+]([O-])c1ccc(N2CCNCC2)cc1|15|207.233|1.0044|58.41|4|1|0.4|2|2|1|15|0|0.5803774208962996|0.3851706845527038|1.9010662136160807|-1.5839791969962|1|0|True|1|1
80450|N-[2-(4-nitrophenyl)ethyl]acetamide|CC(=O)NCCc1ccc([N+](=O)[O-])cc1|15|208.217|1.2734|72.24|3|1|0.3|4|1|1|15|0|0.5978822553927496|0.3907843053540741|1.6758171713367511|-1.2013594077696133|1|0|False|1|1
80459|2-phenylmethoxyphenol|Oc1ccccc1OCc1ccccc1|15|200.237|2.9712000000000005|29.46|2|1|0.0769230769230769|3|2|2|15|0|0.8248951292816564|0.3570633212916637|1.368544307615105|0.0318142405032133|1|0|False|1|1
80462|5-(diethylamino)-2-[[4-(diethylamino)-2-hydroxyphenyl]methyl]phenol|CCN(CC)c1ccc(Cc2ccc(N(CC)CC)cc2O)c(O)c1|25|342.483|4.381000000000006|46.94|4|2|0.4285714285714285|8|2|2|25|0|0.7471962355713776|0.7105034908185065|2.474620466945872|-0.229634817908056|1|0|True|1|1
80465|N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide|COc1ccc(CCNC(C)=O)cc1OC|16|223.272|1.3824|47.56|3|1|0.4166666666666667|5|1|1|16|0|0.8200355328325745|0.3781195205606674|1.575878894928751|-0.344144513832031|1|0|False|1|1
80466|4-chloro-2-(4-chloro-3-hydroxy-1H-indol-2-yl)indol-3-one|O=C1C(c2[nH]c3cccc(Cl)c3c2O)=Nc2cccc(Cl)c21|22|331.1580000000001|4.497400000000002|65.45|3|2|0.0|1|4|3|22|0|0.6895176811427145|0.5843718876499284|2.784347922943581|0.0285440283263091|1|0|False|1|1
80467|4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;dihydrochloride|N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1|23|312.373|2.10264|118.2|4|4|0.1764705882352941|8|2|2|23|0|0.3389049517798395|0.4842865472934147|1.955208885399868|-0.1966060130268565|0|0|False|1|1
80468|9H-fluorene-1-carboxylic acid|O=C(O)c1cccc2c1Cc1ccccc1-2|16|210.232|2.9560000000000013|37.3|1|1|0.0714285714285714|1|3|2|16|0|0.6700505668120277|0.2749388732414889|1.851285599094151|0.1303932653282625|1|0|False|1|1
80475|4-chloro-2-nitrobenzoic acid|O=C(O)c1ccc(Cl)cc1[N+](=O)[O-]|13|201.565|1.9464|80.44|3|1|0.0|2|1|1|13|0|0.585764651799086|0.3453487322094821|1.802962826931904|-1.4534154046746768|1|0|False|1|1
80481|2-cyclohexyl-4-nitrophenol|O=[N+]([O-])c1ccc(O)c(C2CCCCC2)c1|16|221.25599999999991|3.3481000000000014|63.370000000000005|3|1|0.5|2|2|1|16|0|0.6148740845296052|0.3525645846117995|2.019253090732948|-0.3663206556463375|1|0|False|1|1
80492|4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1H-pyridine-3-carbonitrile|COCc1c([N+](=O)[O-])c(C)[nH]c(=O)c1C#N|16|223.188|0.6095999999999999|109.01999999999998|5|1|0.3333333333333333|3|1|1|16|0|0.5958961688158708|0.4274939211156669|2.8296737500736064|-1.2849024547609753|1|0|False|1|1
80494|(3,4-dichlorophenyl)-phenylmethanone|O=C(c1ccccc1)c1ccc(Cl)c(Cl)c1|16|251.112|4.224400000000002|17.07|1|0|0.0|2|2|2|16|0|0.7298858716924359|0.2171368362783301|1.449760783040638|-0.986483373923456|1|0|False|1|1
80496|2,4-dimethyl-6-(2,4,4-trimethylpentan-2-yl)phenol|Cc1cc(C)c(O)c(C(C)(C)CC(C)(C)C)c1|17|234.38299999999995|4.722840000000004|20.23|1|1|0.625|2|1|1|17|0|0.784486814654805|0.1869900300555202|2.3178622884595192|-0.2667648455859941|1|0|False|1|1
80497|2,4-ditert-butyl-6-ethylphenol|CCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O|17|234.383|4.549600000000005|20.23|1|1|0.625|1|1|1|17|0|0.7555008014361783|0.1741347148274573|2.195021143557909|-0.2037971946262941|1|0|False|1|1
80499|2-(2-methoxyphenoxy)pyridine|COc1ccccc1Oc1ccccn1|15|201.225|2.882500000000001|31.35|3|0|0.0833333333333333|3|2|2|15|0|0.7646863942566484|0.3725827438859591|1.6168247271955245|-1.08503109939664|1|0|False|1|1
80501|4-phenylcyclohexane-1-carboxamide|NC(=O)C1CCC(c2ccccc2)CC1|15|203.285|2.4457000000000004|43.09|1|1|0.4615384615384615|2|2|1|15|0|0.7878484876492766|0.2143995568681086|1.7137019917913945|-0.6629460073931|1|0|False|1|1
80514|1H-imidazol-5-ylmethanol;2,4,6-trinitrophenol|O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1|16|229.104|1.1167999999999996|149.65|7|1|0.0|3|1|1|16|0|0.60162696436169|0.325171473991694|2.3040655485190644|-0.6802109733480626|1|0|False|1|1
80524|3-hydroxyanthracene-2-carboxylic acid|O=C(O)c1cc2cc3ccccc3cc2cc1O|18|238.242|3.396800000000001|57.53|2|2|0.0|1|3|3|18|0|0.6386518634953593|0.421736853340954|1.893572892055264|0.1542369574453166|1|0|False|1|1
80525|2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid|O=C(O)CSc1nc2ccccc2s1|14|225.29400000000004|2.4730000000000008|50.19|4|1|0.1111111111111111|3|2|2|14|0|0.8151886689817964|0.5932772153273379|1.912649047230598|-2.200068510090143|1|0|False|1|1
80527|2,7-dichlorofluoren-9-one|O=C1c2cc(Cl)ccc2-c2ccc(Cl)cc21|16|249.096|4.204800000000002|17.07|1|0|0.0|0|3|2|16|0|0.5829466833927821|0.1934457791036208|1.806280783040637|-0.24376236640225|1|0|False|1|1
80529|2-(3,4-diethoxyphenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide|CCOc1ccc(CCNC(=O)Cc2ccc(OCC)c(OCC)c2)cc1OCC|30|415.53000000000026|4.182800000000004|66.02000000000001|5|1|0.4583333333333333|13|2|2|30|0|0.5315602162898357|0.6324795147542596|2.017156204683893|-0.5832089600169165|1|0|False|1|1
80530|1,4-bis(chloromethyl)-2,5-dimethylbenzene|Cc1cc(CCl)c(C)cc1CCl|12|203.112|3.7810400000000026|0.0|0|0|0.4|2|1|1|12|0|0.641313647829816|0.1807764847381751|2.3995559844847616|-0.3104875832156917|1|0|False|1|1
80532|1,3,5-tris(2-chloroethyl)-1,3,5-triazinane-2,4,6-trione|O=c1n(CCCl)c(=O)n(CCCl)c(=O)n1CCCl|18|316.572|-0.1119000000000001|66.0|6|0|0.6666666666666666|6|1|1|18|0|0.6878077049167218|0.4106817872572518|2.719384155903791|-0.4342138142180388|1|0|False|1|1
80537|3-[(4-aminonaphthalen-1-yl)diazenyl]benzenesulfonic acid|Nc1ccc(N=Nc2cccc(S(=O)(=O)O)c2)c2ccccc12|23|327.36500000000007|4.084100000000001|105.11|5|2|0.0|3|3|3|23|0|0.4292140409641807|0.791970408284282|2.4039840333288627|-0.8470400264584564|1|0|True|1|1
80539|5-amino-8-phenyldiazenylnaphthalene-2-sulfonic acid|Nc1ccc(N=Nc2ccccc2)c2cc(S(=O)(=O)O)ccc12|23|327.3650000000001|4.084100000000001|105.11|5|2|0.0|3|3|3|23|0|0.4292140409641807|0.791970408284282|2.4068938558140704|-0.8217021899888478|1|0|True|1|1
80541|7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonic acid|Nc1ccc2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1|24|343.3640000000001|3.7897000000000016|125.34|6|3|0.0|3|3|3|24|0|0.3788182870338998|0.6489671714649535|2.5703818281002366|-0.3716661882903584|1|0|True|1|1
80542|4-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]diazenyl]phenol|Cc1ccccc1N=Nc1ccc(N=Nc2ccc(O)cc2)c(C)c1|25|330.3910000000001|6.839840000000006|69.67|5|1|0.1|4|3|3|25|0|0.5225551138646436|0.8463417196862427|2.5666608515612577|-0.5936285504243161|0|0|True|1|1
80545|2,5-dimethoxy-4-phenyldiazenylaniline|COc1cc(N=Nc2ccccc2)c(OC)cc1N|19|257.293|3.701400000000002|69.2|5|1|0.1428571428571428|4|2|2|19|0|0.6702385183551471|0.7177352098097459|2.2365745845501586|-0.5418177808551158|1|0|True|1|1
80547|4-iodophthalic acid|O=C(O)c1ccc(I)cc1C(=O)O|13|292.028|1.6875999999999998|74.6|2|2|0.0|2|1|1|13|0|0.8133479174038576|0.3130707963936895|1.9264542296468343|-0.8230635420372155|1|0|False|1|1
80559|(4-methoxyphenyl)-pyridin-2-ylmethanone|COc1ccc(C(=O)c2ccccn2)cc1|16|213.236|2.3212|39.19|3|0|0.0769230769230769|3|2|2|16|0|0.7343399476261179|0.3964085855974149|1.5845876057831134|-0.891336329985175|1|0|False|1|1
80561|1,8-dichloro-4,5-dinitroanthracene-9,10-dione|O=C1c2c(Cl)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(Cl)c21|24|367.1000000000001|3.5852000000000013|120.42000000000002|6|0|0.0|2|3|2|24|0|0.5041618886745621|0.5161064342910443|2.5488097270669403|-0.5476633397753331|1|0|True|1|1
80563|4-sulfamoylbenzamide|NC(=O)c1ccc(S(N)(=O)=O)cc1|13|200.219|-0.5670999999999997|103.25|3|2|0.0|2|1|1|13|0|0.6677524588225949|0.3207929268050872|1.6077605644884638|-1.5696695587382692|1|0|False|1|1
80565|1,2-dichloro-4,5-dinitrobenzene|O=[N+]([O-])c1cc(Cl)c(Cl)cc1[N+](=O)[O-]|14|236.998|2.809800000000001|86.28|4|0|0.0|2|1|1|14|0|0.5838856247896914|0.350760314258208|2.206672893384445|-1.033737993296|1|0|False|1|1
80576|5-[bis[4-(dimethylamino)phenyl]methyl]-2-methoxybenzenesulfonic acid|COc1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1S(=O)(=O)O|31|440.56500000000017|4.254100000000003|70.08|5|1|0.25|7|3|3|31|0|0.437445533452078|0.9569901118167372|2.375190400434976|-0.5129573096519837|1|0|True|1|1
80578|6-amino-5-bromo-1H-pyrimidine-2,4-dione|Nc1[nH]c(=O)[nH]c(=O)c1Br|10|205.999|-0.5921000000000003|91.74|3|3|0.0|0|1|1|10|0|0.529099017601447|0.2658890176073967|3.0216628577997744|-0.3329043535512499|1|0|False|1|1
80579|N-(4-phenoxyphenyl)acetamide|CC(=O)Nc1ccc(Oc2ccccc2)cc1|17|227.263|3.4373000000000014|38.33|2|1|0.0714285714285714|3|2|2|17|0|0.871814034248296|0.3928332980792185|1.349233928779331|-1.029262924125635|1|0|False|1|1
80580|3-iodo-5-nitrobenzoic acid|O=C(O)c1cc(I)cc([N+](=O)[O-])c1|13|293.016|1.8976|80.44|3|1|0.0|2|1|1|13|0|0.5127490041229089|0.3803664432025864|2.2215972160721744|-1.2235216498654613|1|0|False|1|1
80582|1-(4-dodecylphenyl)ethanone|CCCCCCCCCCCCc1ccc(C(C)=O)cc1|21|288.475|6.352600000000007|17.07|1|0|0.65|12|1|1|21|0|0.3232037279314038|0.1387332245327072|1.66323208197063|-0.0264766632532571|0|0|False|1|1
80583|4-methyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1|19|297.40500000000003|2.7707200000000016|71.95|5|1|0.3333333333333333|4|2|2|19|0|0.9415551052489308|0.7472000169906081|2.078428529323334|-2.246226465984658|1|0|False|1|1
80586|2-(N-phenylanilino)ethanol|OCCN(c1ccccc1)c1ccccc1|16|213.28|2.817000000000001|23.47|2|1|0.1428571428571428|4|2|2|16|0|0.8437872730026711|0.3615564141384099|1.7738519123368768|-0.5454253762825062|1|0|False|1|1
80593|(4-phenylsulfanylphenyl)methanol|OCc1ccc(Sc2ccccc2)cc1|15|216.30500000000004|3.3301000000000016|20.23|2|1|0.0769230769230769|3|2|2|15|0|0.8488595093993718|0.3343043681327481|1.657598503419301|-0.4599520060870066|1|0|False|1|1
80594|(4-chlorophenyl)-pyridin-2-ylmethanone|O=C(c1ccc(Cl)cc1)c1ccccn1|15|217.65500000000003|2.966000000000001|29.96|2|0|0.0|2|2|2|15|0|0.7243178750735094|0.2830794136851648|1.6100039595910367|-1.3045211820246|1|0|False|1|1
80609|2-(4-benzoylphenoxy)acetic acid|O=C(O)COc1ccc(C(=O)c2ccccc2)cc1|19|256.257|2.381|63.6|3|1|0.0666666666666666|5|2|2|19|0|0.834094876017187|0.5982695488031022|1.488038687114262|-0.5423644878907894|1|0|False|1|1
80611|4,5-dibromothiophene-2-carboxylic acid|O=C(O)c1cc(Br)c(Br)s1|10|285.944|2.9713000000000003|37.3|2|1|0.0|1|1|1|10|0|0.8613235928475602|0.2524298245846341|2.510659899219892|-1.0255781015166|1|0|False|1|1
80612|3-bromo-4-hydroxy-5-methoxybenzoic acid|COc1cc(C(=O)O)cc(Br)c1O|13|247.044|1.8615|66.76|3|2|0.125|2|1|1|13|0|0.8364607165958585|0.3633417981781963|1.88270445589118|0.3791040824387768|1|0|False|1|1
80616|2-benzylsulfanylaniline|Nc1ccccc1SCc1ccccc1|15|215.321|3.561100000000001|26.02|2|1|0.0769230769230769|3|2|2|15|0|0.6255057693747257|0.3533866455852957|1.607396755167553|-1.135100985982353|1|0|False|1|1
80623|3-(dimethylamino)-4-methylbenzenesulfonamide|Cc1ccc(S(N)(=O)=O)cc1N(C)C|14|214.29|0.7084200000000002|63.400000000000006|3|1|0.3333333333333333|2|1|1|14|0|0.7881951150871694|0.3365166838197848|2.053772893384446|-1.7396631053412357|1|0|False|1|1
80625|4-nitro-N-(4-nitrophenyl)benzamide|O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1|21|287.231|2.755300000000001|115.38|5|1|0.0|4|2|2|21|0|0.6851789885009174|0.6974803814085317|1.6601648405913192|-1.4005817543681431|1|0|False|1|1
80629|7-acetamido-4-hydroxynaphthalene-2-sulfonic acid|CC(=O)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1|19|281.289|1.7505|103.7|4|3|0.0833333333333333|2|2|2|19|0|0.7274492486945268|0.5453391910978462|2.138144871126327|-0.5758006039340052|1|0|False|1|1
80634|4,7-dioxo-7-phenylheptanoic acid|O=C(O)CCC(=O)CCC(=O)c1ccccc1|17|234.251|2.0834|71.44|3|1|0.3076923076923077|7|1|1|17|0|0.7330249062745504|0.4198011978155238|1.7747241923151904|0.0282287867924117|1|0|False|1|1
80635|4-[(4-aminophenyl)sulfonylamino]benzoic acid|Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1|20|292.31600000000003|1.7678000000000005|109.49|4|3|0.0|4|2|2|20|0|0.7438629919805091|0.6207946385832801|1.676638033153676|-1.1704434075810348|1|0|False|1|1
80636|2-amino-3-bromoanthracene-9,10-dione|Nc1cc2c(cc1Br)C(=O)c1ccccc1C2=O|18|302.12700000000007|2.806700000000001|60.16|3|1|0.0|0|3|2|18|0|0.6495753744504711|0.4783696204564822|2.116668041376529|0.0664902540805166|1|0|True|1|1
80637|1-(4-methoxyphenoxy)-4-nitrobenzene|COc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1|18|245.234|3.395700000000001|61.6|4|0|0.0769230769230769|4|2|2|18|0|0.6114073463703364|0.5638681172575326|1.5108679146796966|-0.8252488012559334|1|0|False|1|1
80645|4-(4-methylphenyl)sulfonylmorpholine|Cc1ccc(S(=O)(=O)N2CCOCC2)cc1|16|241.31199999999995|1.0159200000000002|46.61|3|0|0.4545454545454545|2|2|1|16|0|0.7762291510484979|0.2733820584102561|1.648170013809871|-2.181308506794175|1|0|False|1|1
80646|4-(4-bromophenyl)-4-oxobutanoic acid|O=C(O)CCC(=O)c1ccc(Br)cc1|14|257.083|2.496600000000001|54.37|2|1|0.2|4|1|1|14|0|0.8428295685076784|0.327764261217772|1.610737670712382|-0.401752425662|1|0|False|1|1
80647|disodium;7-[(5-amino-4-methoxy-2-methylphenyl)diazenyl]naphthalene-1,3-disulfonate|COc1cc(C)c(N=Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)cc1N|30|449.4660000000002|2.9626200000000003|174.37|10|1|0.1111111111111111|5|3|3|30|0|0.3511076674921169|0.4357109671160461|3.395906511370669|-0.6796518079810502|1|0|True|1|1
80648|7-[(5-amino-4-methoxy-2-methylphenyl)diazenyl]naphthalene-1,3-disulfonic acid|COc1cc(C)c(N=Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1N|30|451.4820000000002|3.64782|168.71|8|3|0.1111111111111111|5|3|3|30|0|0.2998004947339133|0.5174460328607373|2.842463776327936|-0.6071870394368167|1|0|True|1|1
80658|2-(2-hydroxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one|O=C1c2ccccc2S(=O)(=O)N1CCO|15|227.241|-0.1765999999999999|74.68|4|1|0.2222222222222222|2|2|1|15|0|0.7603822475877602|0.3937618676300757|2.333742499666956|-1.2935991250692|1|0|False|1|1
80669|2-(2,2,2-trichloro-1-thiophen-2-ylethyl)thiophene|ClC(Cl)(Cl)C(c1cccs1)c1cccs1|15|297.65900000000005|5.311700000000003|0.0|2|0|0.2|2|2|2|15|0|0.6588248940365201|0.3758534108308806|2.8660199319907296|-1.0683004295989396|0|0|False|1|1
80671|4-methoxy-3-phenylmethoxybenzaldehyde|COc1ccc(C=O)cc1OCc1ccccc1|18|242.274|3.0867000000000013|35.53|3|0|0.1333333333333333|5|2|2|18|0|0.7556968696281613|0.4337739529782767|1.5832669052818569|-0.1908804045704722|1|0|False|1|1
80673|3-hydroxynaphthalene-1-sulfonic acid|O=S(=O)(O)c1cc(O)cc2ccccc12|15|224.237|1.7921|74.60000000000001|3|2|0.0|1|2|2|15|0|0.7240300223513081|0.4700177730564496|1.978676458391158|0.1084673462341133|1|0|False|1|1
80674|4,6-dihydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1cc(O)c2cc(O)ccc2c1|16|240.236|1.4977|94.83|4|3|0.0|1|2|2|16|0|0.6563823388300501|0.4916505058533998|2.221465112199853|0.3199678104075438|1|0|False|1|1
80675|4,7-dihydroxynaphthalene-2-sulfonic acid|O=S(=O)(O)c1cc(O)c2ccc(O)cc2c1|16|240.236|1.4977|94.83|4|3|0.0|1|2|2|16|0|0.6563823388300501|0.4916505058533998|2.258521283935094|0.4652271419709189|1|0|False|1|1
80677|4-[4-(dimethylamino)anilino]phenol|CN(C)c1ccc(Nc2ccc(O)cc2)cc1|17|228.295|3.2018000000000013|35.5|3|2|0.1428571428571428|3|2|2|17|0|0.7917857745337462|0.4782141478563965|1.662966581840557|-0.6285584983379353|1|0|True|1|1
80678|4-[(9-ethylcarbazol-3-yl)amino]phenol|CCn1c2ccccc2c2cc(Nc3ccc(O)cc3)ccc21|23|302.377|5.263600000000005|37.19|3|2|0.1|3|4|4|23|0|0.506220570426645|0.5125743006743441|1.892426799380264|-0.7366893860226389|0|0|False|1|1
80679|4-[4-(diethylamino)benzenecarboximidoyl]-N,N-diethylaniline;hydrochloride|CCN(CC)c1ccc(C(=N)c2ccc(N(CC)CC)cc2)cc1|24|323.48400000000004|4.795170000000004|30.330000000000005|3|1|0.3809523809523809|8|2|2|24|0|0.70763555891572|0.5307137213318845|2.2343195315161424|-0.5097313412948709|1|0|False|1|1
80680|4-[4-(diethylamino)benzenecarboximidoyl]-N,N-diethylaniline|CCN(CC)c1ccc(C(=N)c2ccc(N(CC)CC)cc2)cc1|24|323.48400000000004|4.795170000000004|30.330000000000005|3|1|0.3809523809523809|8|2|2|24|0|0.70763555891572|0.5307137213318845|2.2343195315161424|-0.5097313412948709|1|0|False|1|1
80682|3-hydroxy-4-[(4-methyl-3-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid|Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1S(=O)(=O)O|27|386.38500000000016|4.214120000000003|136.61999999999998|6|3|0.0555555555555555|4|3|3|27|0|0.4535519124211418|0.689861268024625|2.6215182695303287|-0.4339826799243592|1|0|True|1|1
80683|3-hydroxy-4-[(2-methyl-5-nitrophenyl)diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide|Cc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12|35|471.42900000000014|6.337920000000004|160.33|8|2|0.0416666666666666|6|4|4|35|0|0.1894609681192886|0.5258788034917158|2.659235255881949|-1.071086428595055|0|1|True|1|1
80684|4-[(2,5-dichlorophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|CCOc1ccccc1NC(=O)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O|33|480.3510000000002|7.918600000000003|83.28|5|2|0.08|6|4|4|33|0|0.2751043774997647|0.845715785567849|2.507157412010232|-1.192318982419473|0|1|True|1|1
80685|2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]aniline|COc1cc(N=Nc2ccc([N+](=O)[O-])cc2)c(OC)cc1N|22|302.2900000000001|3.609600000000002|112.34|7|1|0.1428571428571428|5|2|2|22|0|0.3921017086285119|0.6113673577320894|2.4100118817769207|-0.9424095466527774|1|0|True|1|1
80687|4-[[3-[(2,4-diamino-3-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-methylbenzene-1,3-diamine|Cc1c(N=Nc2ccc(N)c(C)c2N)cccc1N=Nc1ccc(N)c(C)c1N|29|388.47900000000016|5.771460000000004|153.51999999999998|8|4|0.1428571428571428|4|3|3|29|0|0.3305350464630139|0.3978316823371451|3.158627225670114|-0.3341878244972621|0|0|True|1|1
80688|potassium;2,4,5,7-tetrabromo-9-(2-ethoxycarbonylphenyl)-6-oxoxanthen-3-olate|CCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12|31|674.941|6.865100000000004|79.57000000000001|5|0|0.0909090909090909|3|4|2|31|0|0.1752661128798747|0.5944373683155536|3.192010852923665|0.1931080057328419|0|1|False|1|1
80690|2,7-dimethyl-9-phenylacridine-3,6-diamine;hydrochloride|Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3nc2cc1N|24|313.40400000000005|4.836240000000004|64.92999999999999|3|2|0.0952380952380952|1|4|4|24|0|0.3903303500181354|0.5086174959251539|2.266728957836172|-0.3131905196246833|1|0|False|1|1
80692|4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid|Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3c(C)[nH]n(-c4ccc(S(=O)(=O)O)cc4)c3=O)cc2)cc1|36|528.5680000000002|4.212240000000002|160.24999999999997|9|2|0.0869565217391304|7|4|4|36|0|0.2062741687774401|0.4626997481076916|2.825079571001764|-0.9053362026533196|0|1|True|1|1
80694|4-chloro-3-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid|Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1N=Nc1cccc(S(=O)(=O)Nc2ccccc2)c1|36|548.0020000000003|4.590320000000002|163.04999999999998|8|3|0.0454545454545454|7|4|4|36|0|0.2260988285030296|0.4683620774125569|2.879974032540225|-1.433983073542567|0|1|True|1|1
80695|disodium;6-amino-5-[(4-amino-2-sulfonatophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate|Nc1ccc(N=Nc2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)c(S(=O)(=O)[O-])c1|29|436.4270000000002|1.9334|211.39|11|3|0.0|4|3|3|29|0|0.3089683528026836|0.2967250643910409|3.5844637380892737|-0.3295577099272689|0|0|True|1|1
80697|disodium;5-[(4-acetamido-2-sulfonatophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate|CC(=O)Nc1ccc(N=Nc2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)c(S(=O)(=O)[O-])c1|32|478.4640000000002|2.3096000000000005|214.47|11|3|0.0555555555555555|5|3|3|32|0|0.2779719880235798|0.3010385505420799|3.466689470481805|-0.7009124520968|0|0|True|1|1
80703|4-amino-N-ethyl-N-naphthalen-1-ylbenzamide|CCN(C(=O)c1ccc(N)cc1)c1cccc2ccccc12|22|290.366|4.088700000000003|46.33|2|1|0.1052631578947368|3|3|3|22|0|0.7384677878819533|0.48650723771448|1.866916763780164|-1.2921275085576271|1|0|False|1|1
80704|N-(7-hydroxynaphthalen-1-yl)benzamide|O=C(Nc1cccc2ccc(O)cc12)c1ccccc1|20|263.296|3.7977000000000016|49.33|2|2|0.0|2|3|3|20|0|0.7384954747088187|0.4498529496817181|1.5926850261606695|-0.6402222168049649|1|0|False|1|1
80705|2-hydroxynaphthalene-1,6-disulfonic acid|O=S(=O)(O)c1ccc2c(S(=O)(=O)O)c(O)ccc2c1|19|304.301|1.0388000000000002|128.97|5|3|0.0|2|2|2|19|0|0.7066598306440867|0.5379815369584555|2.33755386660144|-0.1708751600628052|1|0|False|1|1
80706|6-acetamido-4-hydroxynaphthalene-2-sulfonic acid|CC(=O)Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1|19|281.289|1.7505|103.7|4|3|0.0833333333333333|2|2|2|19|0|0.7274492486945268|0.5453391910978462|2.1211059570991786|-0.7386080917031632|1|0|False|1|1
80707|7-[(4-amino-3-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid|Cc1cc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)ccc1N|26|372.4020000000001|2.93502|129.72|5|4|0.0555555555555555|3|3|3|26|0|0.413062360049182|0.5449521513530913|2.2250528914138226|-0.8620418986356465|1|0|False|1|1
80708|4-benzamido-5-hydroxynaphthalene-1,7-disulfonic acid|O=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12)c1ccccc1|28|423.42400000000015|2.2911|158.06999999999996|6|4|0.0|4|3|3|28|0|0.4653498611369586|0.5097485553112229|2.3199820385897887|-0.7318018239204215|1|0|False|1|1
80709|4-aminonaphthalene-2,6-disulfonic acid|Nc1cc(S(=O)(=O)O)cc2ccc(S(=O)(=O)O)cc12|19|303.31700000000006|0.9154|134.76|5|3|0.0|2|2|2|19|0|0.554063811847223|0.5277463704268227|2.3200301742937484|-0.5392052776087842|1|0|False|1|1
80710|disodium;4-benzamido-5-hydroxy-6-[(3-methylphenyl)diazenyl]naphthalene-1,7-disulfonate|Cc1cccc(N=Nc2c(S(=O)(=O)[O-])cc3c(S(=O)(=O)[O-])ccc(NC(=O)c4ccccc4)c3c2O)c1|37|539.5470000000003|4.329720000000003|188.45|10|2|0.0416666666666666|6|4|4|37|0|0.2672372197876323|0.3757678266815329|3.215834048692094|-0.9181080965504648|0|1|True|1|1
80711|4-benzamido-5-hydroxy-6-[(3-methylphenyl)diazenyl]naphthalene-1,7-disulfonic acid|Cc1cccc(N=Nc2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)ccc(NC(=O)c4ccccc4)c3c2O)c1|37|541.5630000000002|5.014920000000003|182.79|8|4|0.0416666666666666|6|4|4|37|0|0.1937591468482269|0.3417057529216362|2.7844313337599687|-0.8706387217319241|0|1|True|1|1
80714|5-sulfobenzene-1,3-dicarboxylic acid|O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1|16|246.196|0.3297|128.96999999999997|4|3|0.0|3|1|1|16|0|0.6549618912803502|0.3668086821198394|1.944423522252647|-0.3566497712265625|1|0|False|1|1
80715|(2-methyl-4-phenylpent-4-en-2-yl)benzene|C=C(CC(C)(C)c1ccccc1)c1ccccc1|18|236.358|5.067700000000004|0.0|0|0|0.2222222222222222|4|2|2|18|0|0.6950907931788424|0.3014774920114306|2.0390742495213257|-0.20590543292205|0|0|False|1|1
80716|N-(4-ethoxyphenyl)naphthalen-1-amine|CCOc1ccc(Nc2cccc3ccccc23)cc1|20|263.34000000000003|4.982100000000004|21.26|2|1|0.1111111111111111|4|3|3|20|0|0.7162355488175485|0.413084815658396|1.5240808540615802|-1.1100211531943096|1|0|False|1|1
80717|2-(4-amino-2-sulfoanilino)-2-oxoacetic acid|Nc1ccc(NC(=O)C(=O)O)c(S(=O)(=O)O)c1|17|260.227|-0.4613999999999996|146.79|5|4|0.0|2|1|1|17|0|0.3192324734602064|0.2598349203333223|2.211790358064333|-0.7742997097296882|1|0|False|1|1
80718|perylene-3,9-dicarboxylic acid|O=C(O)c1ccc2c3cccc4c(C(=O)O)ccc(c5cccc1c52)c43|26|340.33400000000006|5.133600000000003|74.6|2|2|0.0|2|5|5|26|0|0.3448226431160814|0.3807201209371222|2.037406599249868|0.0927522927228269|0|0|False|1|1
80720|4-[(2-methylphenyl)diazenyl]benzene-1,3-diamine;hydrochloride|Cc1ccccc1N=Nc1ccc(N)cc1N|17|226.283|3.5748200000000008|76.75999999999999|4|2|0.0769230769230769|2|2|2|17|0|0.6061542858315557|0.5984430642972385|2.363169466455941|-0.8148816243275647|1|0|True|1|1
80721|4-[(2-methylphenyl)diazenyl]benzene-1,3-diamine|Cc1ccccc1N=Nc1ccc(N)cc1N|17|226.283|3.5748200000000008|76.75999999999999|4|2|0.0769230769230769|2|2|2|17|0|0.6061542858315557|0.5984430642972385|2.363169466455941|-0.8148816243275647|1|0|True|1|1
80723|4-methyl-6-(naphthalen-1-yldiazenyl)benzene-1,3-diamine|Cc1cc(N=Nc2cccc3ccccc23)c(N)cc1N|21|276.3430000000001|4.7280200000000026|76.75999999999999|4|2|0.0588235294117647|2|3|3|21|0|0.5240989748531975|0.6958377073377998|2.4044028512014|-0.6385988437002333|1|0|True|1|1
80724|7-methoxybenzo[a]anthracene|COc1c2ccccc2cc2c1ccc1ccccc12|20|258.32|5.154800000000003|9.23|1|0|0.0526315789473684|1|4|4|20|0|0.3384902090584024|0.1716908570799131|1.782574465534852|0.25827439315109|0|0|False|1|1
80725|7-methylbenzo[a]anthracene-10-carbonitrile|Cc1c2ccc(C#N)cc2cc2c1ccc1ccccc12|21|267.331|5.326300000000003|23.79|1|0|0.05|0|4|4|21|0|0.3119987693699511|0.2066648553503525|2.073217643130782|-0.4381035389550093|0|0|False|1|1
80727|N-(4-amino-5-chloro-2-methoxyphenyl)benzamide|COc1cc(N)c(Cl)cc1NC(=O)c1ccccc1|19|276.723|3.1831000000000014|64.35|3|2|0.0714285714285714|3|2|2|19|0|0.8464184138304139|0.5785704530560961|1.6608141104330798|-1.3921196920216896|1|0|False|1|1
80729|N-(5-bromo-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|COc1ccc(Br)cc1NC(=O)c1cc2ccccc2cc1O|23|372.2180000000001|4.568800000000003|58.56|3|2|0.0555555555555555|3|3|3|23|0|0.7082981644744669|0.6913130836734273|1.8398746842164364|-0.8592304576141736|1|0|False|1|1
80730|N-[2,5-dimethoxy-4-[(3-oxo-3-phenylpropanoyl)amino]phenyl]benzamide|COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CC(=O)c1ccccc1|31|418.4490000000002|4.167600000000003|93.73|5|2|0.125|8|3|3|31|0|0.4230601695521787|0.9161880129642704|1.932917165140859|-0.7995700382481129|1|0|False|1|1
80732|2-[(7-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]benzoic acid|O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2ccc(Nc3ccccc3)cc2c1O|33|463.4710000000001|5.649300000000004|148.64999999999998|7|4|0.0|6|4|4|33|0|0.2131696071383367|0.4386922671090336|2.596025660782736|-0.5631790193364453|0|1|True|1|1
80734|3-amino-N-(2,4-dimethylphenyl)-4-methylbenzamide|Cc1ccc(NC(=O)c2ccc(C)c(N)c2)c(C)c1|19|254.333|3.446360000000002|55.120000000000005|2|2|0.1875|2|2|2|19|0|0.8064261529208884|0.4154150063061398|1.6430335589091332|-1.6971231672350795|1|0|False|1|1
80735|5-amino-2,4-dimethylbenzenesulfonic acid|Cc1cc(C)c(S(=O)(=O)O)cc1N|13|201.247|1.13234|80.39|3|2|0.25|1|1|1|13|0|0.5269472229449493|0.3208656676160171|2.1782271625962384|-0.664365343846423|1|0|False|1|1
80738|4-methyl-2-[(2-methylphenyl)diazenyl]phenol|Cc1ccc(O)c(N=Nc2ccccc2C)c1|17|226.279|4.424440000000002|44.95|3|1|0.1428571428571428|2|2|2|17|0|0.7564771398293634|0.4653576852659485|2.213936774148248|-0.7556277578934059|1|0|True|1|1
80739|2-[(4-ethoxyphenyl)diazenyl]-4-methylphenol|CCOc1ccc(N=Nc2cc(C)ccc2O)cc1|19|256.305|4.514720000000004|54.18000000000001|4|1|0.2|4|2|2|19|0|0.8177660450800844|0.6653419529767958|2.1611745845501584|-1.003283078772784|1|0|True|1|1
80741|4-(naphthalen-1-yldiazenyl)phenol|Oc1ccc(N=Nc2cccc3ccccc23)cc1|19|248.28500000000005|4.960800000000003|44.95|3|1|0.0|2|3|3|19|0|0.639788018341975|0.5237372849580862|2.045051690777264|-0.5036966664970736|1|0|True|1|1
80742|N-(5-benzamido-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)benzamide|O=C(Nc1ccc(O)c2c1C(=O)c1c(O)ccc(NC(=O)c3ccccc3)c1C2=O)c1ccccc1|36|478.4600000000002|4.377800000000002|132.8|6|4|0.0|4|5|4|36|0|0.2835203152495345|0.5011512238618282|2.1859084429585174|-0.1219264272738055|1|1|True|1|1
80745|1-amino-5-anilino-4,8-dihydroxyanthracene-9,10-dione|Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccccc3)c1C2=O|26|346.3420000000001|3.1990000000000016|112.65|6|4|0.0|2|4|3|26|0|0.3274376851629162|0.4818249451721303|2.329905569547959|0.0331717533437807|1|0|True|1|1
80748|5,7-dichloro-2-(5,7-dichloro-3-hydroxy-1H-indol-2-yl)indol-3-one|O=C1C(c2[nH]c3c(Cl)cc(Cl)cc3c2O)=Nc2c(Cl)cc(Cl)cc21|24|400.0480000000002|5.804200000000002|65.45|3|2|0.0|1|4|3|24|0|0.5421497670746812|0.6185911710089905|3.063410426367641|0.0796609409265916|0|1|False|1|1
80750|2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzoic acid|O=C(O)c1ccccc1N=Nc1ccc(N(CCO)CCO)cc1|24|329.35600000000005|2.5912000000000006|105.72|6|3|0.2352941176470588|8|2|2|24|0|0.645523926142173|0.6361413213200027|2.4544970573836835|-0.9306878674660332|1|0|True|1|1
80751|strontium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate|O=S(=O)([O-])c1c(N=Nc2c(O)ccc3ccccc23)ccc2ccccc12|27|377.4010000000001|5.018100000000003|102.15|6|1|0.0|3|4|4|27|0|0.3999038276209138|0.682823382033091|2.723714573226632|-0.388523426270263|0|0|True|1|1
80753|3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxylic acid|O=C(O)c1cc2ccccc2c(N=Nc2ccccc2)c1O|22|292.29400000000004|4.6590000000000025|82.25|4|2|0.0|3|3|3|22|0|0.6886236163934849|0.7632063894564856|2.283516763780163|-0.1751171339844499|1|0|True|1|1
80754|diphenyl(propan-2-yl)phosphane|CC(C)P(c1ccccc1)c1ccccc1|16|228.275|3.527700000000002|0.0|0|0|0.2|3|2|2|16|0|0.7049250013329864|0.2828828105967766|2.286608676017229|-0.0849046279722749|1|0|False|1|1
80755|butyl(diphenyl)phosphane|CCCCP(c1ccccc1)c1ccccc1|17|242.302|3.919400000000003|0.0|0|0|0.25|5|2|2|17|0|0.6970524211504302|0.3106158562883128|2.1821336587636324|-0.0617789868581705|1|0|False|1|1
80756|cyclohexyl(diphenyl)phosphane|c1ccc(P(c2ccccc2)C2CCCCC2)cc1|19|268.3399999999999|4.452000000000004|0.0|0|0|0.3333333333333333|3|3|2|19|0|0.7213067186795917|0.2960068891429331|2.3689412512168246|-0.0036418292510842|1|0|False|1|1
80757|dibutyl(phenyl)phosphane|CCCCP(CCCC)c1ccccc1|15|222.312|4.394000000000004|0.0|0|0|0.5714285714285714|7|1|1|15|0|0.5999612063048188|0.2169286925243824|2.503068002524847|-0.0700161851059266|1|0|False|1|1
80758|calcium;5-hydroxy-6-(naphthalen-1-yldiazenyl)naphthalene-1-sulfonate|O=S(=O)([O-])c1cccc2c(O)c(N=Nc3cccc4ccccc34)ccc12|27|377.40100000000007|5.018100000000003|102.15|6|1|0.0|3|4|4|27|0|0.3999038276209138|0.682823382033091|2.74326821958028|-0.5309436845923075|0|0|True|1|1
80759|2-(2-amino-5-nitrophenoxy)acetic acid|Nc1ccc([N+](=O)[O-])cc1OCC(=O)O|15|212.161|0.6403999999999999|115.69|5|2|0.125|4|1|1|15|0|0.4294471320294539|0.4448643176638326|1.9978988880346868|-1.2715397015580934|1|0|False|1|1
80761|1-hydroxy-4-(methylamino)anthracene-9,10-dione|CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O|19|253.257|2.2093|66.4|4|2|0.0666666666666666|1|3|2|19|0|0.6524188751570644|0.5619324312924268|2.082439944975897|0.4653658108951263|1|0|True|1|1
80763|6,10,12-trichloro-13H-naphtho[2,3-c]acridine-5,8,14-trione|O=C1c2ccccc2C(=O)c2c1c(Cl)cc1c(=O)c3cc(Cl)cc(Cl)c3[nH]c21|28|428.6580000000001|5.416900000000001|67.0|3|1|0.0|0|5|4|28|0|0.3350357518466427|0.5300827222032894|2.5918998523549703|-0.0422937783102785|0|1|True|1|1
80765|2-[N-(2-hydroxyethyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol|COc1ccc2nc(N=Nc3ccc(N(CCO)CCO)cc3)sc2c1|26|372.4500000000001|3.511300000000002|90.54|8|2|0.2777777777777778|8|3|3|26|0|0.5906205273174405|0.6472383291710786|2.6317685663867376|-1.4702428280126505|1|0|True|1|1
80766|N,N-diethyl-4-[(2-methoxy-4-nitrophenyl)diazenyl]aniline|CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2OC)cc1|24|328.37200000000007|4.865000000000005|80.33|6|0|0.2941176470588235|7|2|2|24|0|0.4125542300203052|0.6295130882324221|2.424118911911947|-1.5527216869562712|1|0|True|1|1
80767|4-[(2,4-dinitrophenyl)diazenyl]-N,N-diethylaniline|CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1|25|343.3430000000001|4.764600000000004|114.24|7|0|0.25|7|2|2|25|0|0.4080137687270619|0.536697566486687|2.5399401993873454|-1.591399681352232|1|0|True|1|1
80768|4-fluoranthen-8-ylbutanoic acid|O=C(O)CCCc1ccc2c(c1)-c1cccc3cccc-2c13|22|288.34600000000006|4.894500000000003|37.3|1|1|0.15|4|4|3|22|0|0.5799576882533419|0.4039908829158795|1.9688216744944496|0.1997986209208409|1|0|False|1|1
80769|1-amino-4,5,8-trihydroxyanthracene-9,10-dione|Nc1ccc(O)c2c1C(=O)c1c(O)ccc(O)c1C2=O|20|271.228|1.161|120.85|6|4|0.0|0|3|2|20|0|0.3594167466413539|0.3449257806942422|2.4467722056478483|0.603304789652865|1|0|True|1|1
80770|N-(4-bromo-9,10-dioxoanthracen-1-yl)-N-methylacetamide|CC(=O)N(C)c1ccc(Br)c2c1C(=O)c1ccccc1C2=O|22|358.1910000000001|3.207200000000002|54.45|3|0|0.1176470588235294|1|3|2|22|0|0.6713639095398907|0.4348297226151519|2.414067972571372|-0.4083037570918545|1|0|True|1|1
80771|5,7-dichloro-1H-indole-2,3-dione|O=C1Nc2c(Cl)cc(Cl)cc2C1=O|13|216.023|2.1282|46.17|2|1|0.0|0|2|1|13|0|0.6747978783876042|0.2353716497172993|2.452110079679155|-0.4467632642798307|1|0|False|1|1
80772|4-methoxy-3-(3-oxobutanoylamino)benzenesulfonic acid|COc1ccc(S(=O)(=O)O)cc1NC(=O)CC(C)=O|19|287.29300000000006|0.8594999999999997|109.77|5|2|0.2727272727272727|5|1|1|19|0|0.6136447639464891|0.5032048753521439|1.9975006358322087|-0.9663028610730262|1|0|False|1|1
80773|5-amino-2-ethoxybenzenesulfonic acid|CCOc1ccc(N)cc1S(=O)(=O)O|14|217.246|0.9142|89.62|4|2|0.25|3|1|1|14|0|0.5799458780905797|0.4333343592244257|1.9859238289353804|-0.7572843906762284|1|0|False|1|1
80774|5-amino-4-methoxy-2-nitrobenzenesulfonic acid|COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1N|16|248.216|0.4323000000000001|132.76|6|2|0.1428571428571428|3|1|1|16|0|0.342662530871576|0.3904794138114494|2.3132951920462688|-0.756336192603575|1|0|False|1|1
80775|5-amino-2-phenoxybenzenesulfonic acid|Nc1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1|18|265.29|2.3078000000000003|89.62|4|2|0.0|3|2|2|18|0|0.6561991109439567|0.6606633241315982|1.869082195222683|-0.4881936194176334|1|0|False|1|1
80776|3,6-dimethyl-9,10-dihydroacridine-2,7-diamine|Cc1cc2c(cc1N)Cc1cc(N)c(C)cc1N2|18|239.322|3.11564|64.07|3|3|0.2|0|3|2|18|0|0.5280514383052994|0.4157013285300211|2.6088545029149923|-0.2311110596813722|1|0|False|1|1
80777|N-(2,5-dimethoxyphenyl)-3-oxobutanamide|COc1ccc(OC)c(NC(=O)CC(C)=O)c1|17|237.255|1.6214|64.63|4|1|0.3333333333333333|5|1|1|17|0|0.7902297775032743|0.4774970710931802|1.7392378192987508|-0.8150088699840882|1|0|False|1|1
80778|N-[3-(diethylamino)phenyl]acetamide|CCN(CC)c1cccc(NC(C)=O)c1|15|206.289|2.4912|32.34|2|1|0.4166666666666667|4|1|1|15|0|0.820492972262477|0.2729554226369986|1.783053944319864|-1.8289535038372533|1|0|False|1|1
80780|2-(4-chloro-2-nitrophenyl)sulfanylacetic acid|O=C(O)CSc1ccc(Cl)cc1[N+](=O)[O-]|15|247.659|2.4249|80.44|4|1|0.125|4|1|1|15|0|0.5020476164768748|0.4821498417360311|2.0708611957269927|-1.9663676145351328|1|0|False|1|1
80783|3,8-dibromofluoranthene|Brc1ccc2c(c1)-c1cccc3c(Br)ccc-2c13|18|360.048|6.012200000000003|0.0|0|0|0.0|0|4|3|18|0|0.3602178877124438|0.2941776339046447|2.072246491080673|-0.4706061248339945|0|0|False|1|1
80785|4-(chloromethyl)-1-methoxy-2-nitrobenzene|COc1ccc(CCl)cc1[N+](=O)[O-]|13|201.609|2.3422|52.370000000000005|3|0|0.25|3|1|1|13|0|0.4285617720843602|0.2986152695242781|1.9365228269319024|-1.1373436687692693|1|0|False|1|1
80786|2,4,5-trichlorobenzenesulfonic acid|O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl|13|261.513|2.8935000000000004|54.370000000000005|2|1|0.0|1|1|1|13|0|0.6245410442531373|0.2702925596287855|2.076491498260575|-0.8940758299993845|1|0|False|1|1
80788|1,2,4-trichloro-7-(3-chloroanilino)-9-methylphenothiazin-3-one|Cc1cc(Nc2cccc(Cl)c2)cc2sc3c(Cl)c(=O)c(Cl)c(Cl)c-3nc12|27|456.1810000000002|7.426920000000001|41.99|4|1|0.0526315789473684|2|4|2|27|0|0.252121479076332|0.6349415315251|2.7709985772226364|-1.3977167082390298|0|0|False|1|1
80789|2-[4-(4-hydroxyanilino)anilino]benzoic acid|O=C(O)c1ccccc1Nc1ccc(Nc2ccc(O)cc2)cc1|24|320.348|4.577600000000003|81.59|4|4|0.0|5|3|3|24|0|0.5174396891755833|0.5980182385082948|1.757256215361256|-0.3647855302733666|1|0|False|1|1
80791|N-(2-chlorophenyl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1|18|281.764|3.449220000000002|46.17|2|1|0.0769230769230769|3|2|2|18|0|0.936520734982348|0.4368573895361934|1.510536041376529|-2.0093970598034336|1|0|False|1|1
80797|2-[4-(2-methylbutan-2-yl)phenoxy]ethanol|CCC(C)(C)c1ccc(OCCO)cc1|15|208.301|2.745300000000001|29.46|2|1|0.5384615384615384|5|1|1|15|0|0.8058761683875975|0.2747903541623104|1.8614772088602027|-0.5875393687950601|1|0|False|1|1
80801|2,6-dibromo-4-[2-(3-bromo-4-hydroxyphenyl)propan-2-yl]phenol|CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1|20|464.979|5.711200000000003|40.46|2|2|0.2|2|2|2|20|0|0.5971418990644148|0.456554903873891|2.5475262453188687|0.151293445893905|0|0|False|1|1
80802|4-amino-3-chloro-5-methylbenzenesulfonic acid|Cc1cc(S(=O)(=O)O)cc(Cl)c1N|13|221.665|1.4773200000000002|80.39|3|2|0.1428571428571428|1|1|1|13|0|0.5560897475312012|0.3297035762901121|2.212939050708126|-1.059136859218654|1|0|False|1|1
80803|3-amino-2-hydroxy-5-methylbenzenesulfonic acid|Cc1cc(N)c(O)c(S(=O)(=O)O)c1|13|203.219|0.52952|100.62|4|3|0.1428571428571428|1|1|1|13|0|0.3508898401191723|0.3247064552816056|2.3688845052535825|-0.3831515216591154|1|0|False|1|1
80804|3-chloro-5-methyl-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid|CC1=NN(c2c(C)cc(S(=O)(=O)O)cc2Cl)C(=O)C1|19|302.7390000000001|2.00772|87.03999999999999|4|1|0.2727272727272727|2|2|1|19|0|0.8465358714013695|0.4444659182445459|2.7869529435245184|-0.9794782420862002|1|0|False|1|1
80805|5-amino-3-chloro-2-methylbenzenesulfonic acid|Cc1c(Cl)cc(N)cc1S(=O)(=O)O|13|221.665|1.47732|80.39|3|2|0.1428571428571428|1|1|1|13|0|0.5560897475312012|0.3297035762901121|2.3051082814773576|-0.8343318910295768|1|0|False|1|1
80806|3-amino-5-chloro-4-methylbenzenesulfonic acid|Cc1c(N)cc(S(=O)(=O)O)cc1Cl|13|221.665|1.4773200000000002|80.39|3|2|0.1428571428571428|1|1|1|13|0|0.5560897475312012|0.3297035762901121|2.2626928968619726|-0.8262755134101152|1|0|False|1|1
80808|2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)phenol|CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1|30|410.64200000000017|7.954800000000008|40.46|2|2|0.5714285714285714|1|2|2|30|0|0.5004398138497065|0.4038002796931685|2.421297856974938|0.0517542965933799|0|0|False|1|1
80809|1-(4-methoxyphenyl)hexan-1-one|CCCCCC(=O)c1ccc(OC)cc1|15|206.285|3.4582000000000024|26.3|2|0|0.4615384615384615|6|1|1|15|0|0.5260188716379328|0.2269980411933261|1.4332331188039171|-0.1600403738771199|1|0|False|1|1
80810|6-amino-7-hydroxynaphthalene-2-sulfonic acid|Nc1cc2ccc(S(=O)(=O)O)cc2cc1O|16|239.252|1.3743|100.62|4|3|0.0|1|2|2|16|0|0.3961970164445172|0.4848466204343898|2.225738099677491|-0.14509421894945|1|0|False|1|1
80811|triphenylphosphane;hydrobromide|c1ccc(P(c2ccccc2)c2ccccc2)cc1|19|262.29200000000003|3.4448000000000016|0.0|0|0|0.0|3|3|3|19|0|0.6342115735160806|0.3223854153103656|1.6536350636714268|-0.0085191589664263|1|0|False|1|1
80813|5-oxo-1-phenyl-4H-pyrazole-3-carboxamide|NC(=O)C1=NN(c2ccccc2)C(=O)C1|15|203.201|0.2645999999999995|75.76|3|1|0.1|2|2|1|15|0|0.7482765877497022|0.3343382810293225|2.317893558364357|-1.064229092846367|1|0|True|1|1
80814|4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid|CCOC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1|21|312.3030000000001|0.5891|113.34|6|1|0.25|4|2|1|21|0|0.6427065876652912|0.4587997244794719|2.426254146747958|-1.0511693321011475|1|0|True|1|1
80816|5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one|CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1|16|219.2|1.7073999999999998|75.81|4|0|0.2|2|2|1|16|0|0.5607749965707802|0.3413720217424135|2.3204715522714103|-1.5034706100517377|1|0|False|1|1
80819|4-[[amino-(diaminomethylideneamino)methylidene]amino]benzenesulfonic acid|NC(N)=NC(N)=Nc1ccc(S(=O)(=O)O)cc1|17|257.275|-0.8470999999999993|157.14999999999998|3|4|0.0|2|1|1|17|0|0.3068167257772068|0.2069990642710316|2.591152735686711|-0.5741897421159117|0|0|False|1|1
80825|2-hydroxy-3-methyl-5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid|Cc1cc(N=Nc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)cc(C(=O)O)c1O|31|440.4370000000002|5.476320000000004|161.33999999999995|8|3|0.05|6|3|3|31|0|0.3396141775129133|0.5328620179434885|2.8152484263215385|-0.2924069978320838|0|0|True|1|1
80827|1,8-dimethoxyanthracene-9,10-dione|COc1cccc2c1C(=O)c1c(OC)cccc1C2=O|20|268.268|2.4792000000000005|52.6|4|0|0.125|2|3|2|20|0|0.7161528573480492|0.4878714172596986|1.8861122239628667|0.459313079537675|1|0|True|1|1
80828|1-diazenylanthracene-9,10-diol|N=Nc1cccc2c(O)c3ccccc3c(O)c12|18|238.246|4.066670000000002|76.67|4|3|0.0|1|3|3|18|0|0.3393041840119223|0.5627334868903184|2.596954792507752|0.2995252545645055|1|0|True|1|1
80832|5-[(4-acetamidophenyl)diazenyl]-2-hydroxybenzoic acid|CC(=O)Nc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1|22|299.286|3.464200000000001|111.35|5|3|0.0666666666666666|4|2|2|22|0|0.7502776659328084|0.6574944374280873|2.224668628309079|-0.645528707303709|1|0|True|1|1
80833|1-amino-4-(cyclohexylamino)anthracene-9,10-dione|Nc1ccc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O|24|320.39200000000005|3.788800000000003|72.19|4|2|0.3|2|4|2|24|0|0.7047134419066409|0.6612245370326862|2.195159894291022|-0.2126798223990499|1|0|True|1|1
80834|1-(methylamino)-4-(3-methylanilino)anthracene-9,10-dione|CNc1ccc(Nc2cccc(C)c2)c2c1C(=O)c1ccccc1C2=O|26|342.3980000000001|4.555720000000004|58.2|4|2|0.0909090909090909|3|4|3|26|0|0.5731149078954686|0.7812851033278799|2.141000175534346|-0.4936031369324846|1|0|True|1|1
80836|5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid|CNc1ccc(Nc2ccc(C)cc2S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O|30|422.4620000000002|3.8024200000000015|112.57|6|3|0.0909090909090909|4|4|3|30|0|0.4288288353983667|0.7500453252024595|2.422087749142269|-0.3104688779532532|1|0|True|1|1
80839|1,4-diamino-2,3-diphenoxyanthracene-9,10-dione|Nc1c(Oc2ccccc2)c(Oc2ccccc2)c(N)c2c1C(=O)c1ccccc1C2=O|32|422.4400000000002|5.211000000000004|104.64|6|2|0.0|4|5|4|32|0|0.3852928660989276|0.747951853360733|2.244963412574375|0.0706385418819468|0|1|True|1|1
80841|2-[4-[[4-(benzenesulfonyloxy)-3-methylphenyl]diazenyl]anilino]-5-nitrobenzenesulfonic acid|Cc1cc(N=Nc2ccc(Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)cc2)ccc1OS(=O)(=O)c1ccccc1|39|568.5890000000003|6.076620000000005|177.62999999999997|10|2|0.04|9|4|4|39|0|0.0795910749298819|0.3298911923772357|2.7443676080448824|-1.138443431248938|0|1|True|1|1
80843|2-hydroxy-3-methyl-5-[(4-sulfophenyl)diazenyl]benzoic acid|Cc1cc(N=Nc2ccc(S(=O)(=O)O)cc2)cc(C(=O)O)c1O|23|336.3250000000001|3.0609200000000008|136.62|6|3|0.0714285714285714|4|2|2|23|0|0.579431798789801|0.597656468039978|2.517469549648771|-0.3941137796867217|1|0|True|1|1
80847|3-chloro-5-[(4-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid|Cc1c(Cl)cc(S(=O)(=O)O)cc1N=Nc1ccc(O)c2ccccc12|25|376.8210000000001|5.169320000000004|99.32|5|2|0.0588235294117647|3|3|3|25|0|0.4861244366931507|0.8384889285374001|2.6014191291532303|-0.595512974463224|0|0|True|1|1
80848|1,4-diamino-2,3-dibromoanthracene-9,10-dione|Nc1c(Br)c(Br)c(N)c2c1C(=O)c1ccccc1C2=O|20|396.0380000000002|3.1514000000000006|86.18|4|2|0.0|0|3|2|20|0|0.5721815950051815|0.6262860379785901|2.584746564622208|0.0618396787980149|1|0|True|1|1
80849|4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid|CC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12|23|361.35300000000007|0.9972|158.06999999999996|6|4|0.0833333333333333|3|2|2|23|0|0.5892850454783751|0.4108809301248106|2.500787465281526|-0.5965697791668522|1|0|False|1|1
80850|4-chloro-N-methyl-3-nitro-N-phenylbenzenesulfonamide|CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1|21|326.761|3.073300000000001|80.52|4|0|0.0769230769230769|4|2|2|21|0|0.6384239022651604|0.6251189022625288|1.936887345128525|-2.2584861919775614|1|0|False|1|1
80851|N-(4-hydroxy-9,10-dioxoanthracen-1-yl)benzamide|O=C(Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1|26|343.338|3.419900000000001|83.47|4|2|0.0|2|4|3|26|0|0.5463696527962026|0.7416948914820086|1.9177664957006664|-0.1821126386082692|1|0|True|1|1
80852|1-[(2-nitrophenyl)diazenyl]naphthalen-2-ol|O=[N+]([O-])c1ccccc1N=Nc1c(O)ccc2ccccc12|22|293.282|4.869000000000003|88.09|5|1|0.0|3|3|3|22|0|0.4242008069035419|0.7774381706737098|2.3369892912526904|-0.7400432318609137|1|0|True|1|1
80853|1-[(4-chloro-2-nitrophenyl)diazenyl]naphthalen-2-ol|O=[N+]([O-])c1cc(Cl)ccc1N=Nc1c(O)ccc2ccccc12|23|327.7270000000001|5.522400000000003|88.09|5|1|0.0|3|3|3|23|0|0.3898126193304905|0.8048358314244853|2.425396577707561|-1.045205561473091|0|0|True|1|1
80854|4-[(2-chlorophenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide|O=C(Nc1ccccc1)c1cc2ccccc2c(N=Nc2ccccc2Cl)c1O|29|401.85300000000007|6.866500000000004|74.05|4|2|0.0|4|4|4|29|0|0.3660706063294145|0.7812992408716222|2.302214921521225|-0.9559585267135896|0|1|True|1|1
80855|4-[(3-chlorophenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide|O=C(Nc1ccccc1)c1cc2ccccc2c(N=Nc2cccc(Cl)c2)c1O|29|401.85300000000007|6.866500000000004|74.05|4|2|0.0|4|4|4|29|0|0.3660706063294145|0.7812992408716222|2.3047352511915555|-1.0185616027373137|0|1|True|1|1
80856|3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-N-phenylnaphthalene-2-carboxamide|COc1ccc(C(=O)Nc2ccccc2)cc1N=Nc1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12|39|516.5570000000002|7.474000000000005|112.38|6|3|0.032258064516129|7|5|5|39|0|0.1947232480998605|0.5634507734243672|2.443421032642531|-0.6696640749008871|0|1|True|1|1
80857|3-hydroxy-4-[(2-methyl-4-nitrophenyl)diazenyl]-N-(2-methylphenyl)naphthalene-2-carboxamide|Cc1cc([N+](=O)[O-])ccc1N=Nc1c(O)c(C(=O)Nc2ccccc2C)cc2ccccc12|33|440.4590000000001|6.738140000000004|117.19|6|2|0.08|5|4|4|33|0|0.2029397234913056|0.745215489606645|2.521332360534595|-1.2566574795342702|0|1|True|1|1
80858|4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-N-(4-methylphenyl)naphthalene-2-carboxamide|Cc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)cc1|31|450.32500000000016|7.828320000000005|74.05|4|2|0.0416666666666666|4|4|4|31|0|0.31107828129775|0.7871907158034268|2.429248284021977|-1.1203867308938682|0|1|True|1|1
80859|4-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide|COc1ccccc1NC(=O)c1cc2ccccc2c(N=Nc2ccc(Cl)cc2[N+](=O)[O-])c1O|34|476.8760000000002|6.783300000000005|126.42|7|2|0.0416666666666666|6|4|4|34|0|0.179910071395019|0.6588818371730095|2.5649830154999407|-1.199868652565871|0|1|True|1|1
80860|4-[(2,5-dichlorophenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide|COc1ccc(OC)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)c1|34|496.35000000000025|7.537100000000005|92.51|6|2|0.08|6|4|4|34|0|0.2699049058122387|0.7893119712674556|2.5391801308845547|-0.9645320981000176|0|1|True|1|1
80864|1-(2,5-disulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid|O=C(O)C1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)C(=O)C1|23|364.31300000000016|-0.6426999999999994|178.70999999999998|7|3|0.1|4|2|1|23|0|0.5854950303617895|0.3163677818442327|2.8054559268199863|-0.8623379763834348|0|0|True|1|1
80868|disodium;4-[(2,4-dichlorobenzoyl)amino]-5-hydroxy-6-[(2-methoxyphenyl)diazenyl]naphthalene-1,7-disulfonate|COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2c(S(=O)(=O)[O-])ccc(NC(=O)c3ccc(Cl)cc3Cl)c2c1O|40|624.4360000000001|5.336700000000003|197.68|11|2|0.0416666666666666|7|4|4|40|0|0.2013594853840009|0.3127542798940553|3.3333208423618643|-1.0516703913309229|0|1|True|1|1
80870|2-(2,4-dichlorophenoxy)acetic acid;N,N-dimethylmethanamine|O=C(O)COc1ccc(Cl)cc1Cl|13|221.039|2.4568000000000003|46.53|2|1|0.125|3|1|1|13|0|0.85199274417323|0.2879993487369202|1.5851667829758591|-1.3286882546969|1|0|False|1|1
80871|4-[[4-(naphthalen-1-yldiazenyl)naphthalen-1-yl]diazenyl]naphthalen-1-amine|Nc1ccc(N=Nc2ccc(N=Nc3cccc4ccccc34)c3ccccc23)c2ccccc12|35|451.5330000000002|9.559199999999992|75.46|5|1|0.0|4|6|6|35|0|0.2101473776083064|0.5079064675188624|2.466593037666557|-0.3493584817372029|0|1|True|1|1
80873|2-(2-hydroxyethylamino)ethanol;2-(2,4,5-trichlorophenoxy)acetic acid|O=C(O)COc1cc(Cl)c(Cl)cc1Cl|14|255.484|3.1102000000000007|46.53|2|1|0.125|3|1|1|14|0|0.8442550207983773|0.3003569667628127|1.831146282157836|-1.0773433130017642|1|0|False|1|1
80874|2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylaniline|Cc1ccc(N=Nc2cc(C)cc(C)c2N)c(C)c1|19|253.349|4.917880000000004|50.74|3|1|0.25|2|2|2|19|0|0.5991410832538033|0.4938985283013106|2.437315511571855|-0.7851987919713475|1|0|True|1|1
80877|3-hydroxy-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylic acid|O=C(O)c1cc2ccccc2c(N=Nc2ccc3ccccc3c2S(=O)(=O)O)c1O|30|422.4180000000001|5.058900000000004|136.62|6|3|0.0|4|4|4|30|0|0.3105297104149011|0.6262117169316533|2.630571285485443|-0.1595631158187633|0|1|True|1|1
80878|dipotassium;3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate|O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21|25|330.295|2.4018000000000006|81.65|5|0|0.05|0|5|3|25|0|0.5912455448956216|0.5569686537669084|3.8857869994036935|0.257160697556548|1|0|False|1|1
80889|(4-ethoxycarbonylphenyl)-(4-ethoxycarbonylphenyl)imino-oxidoazanium|CCOC(=O)c1ccc(N=[N+]([O-])c2ccc(C(=O)OCC)cc2)cc1|25|342.35100000000006|3.965700000000002|91.03|6|0|0.2222222222222222|6|2|2|25|0|0.3427798222711828|0.632211815295736|2.2556402471656547|-0.5508573174036839|1|0|True|1|1
80890|4-[4-(4-hydroxyanilino)anilino]benzenesulfonic acid|O=S(=O)(O)c1ccc(Nc2ccc(Nc3ccc(O)cc3)cc2)cc1|25|356.4030000000001|4.126100000000002|98.66|5|4|0.0|5|3|3|25|0|0.4052857396650206|0.6272917821317251|1.8199688438558912|-0.3195048654608|1|0|False|1|1
80891|5-(2-amino-4-sulfophenyl)sulfonyl-2-hydroxybenzoic acid|Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)c1ccc(O)c(C(=O)O)c1|24|373.3640000000001|0.7521000000000002|172.05999999999997|7|4|0.0|4|2|2|24|0|0.4453741801003189|0.3696990979054158|2.317562474319688|-0.6726348870688126|1|0|False|1|1
80893|1-[3-(2,5-dioxopyrrol-1-yl)-4-methylphenyl]pyrrole-2,5-dione|Cc1ccc(N2C(=O)C=CC2=O)cc1N1C(=O)C=CC1=O|21|282.25500000000005|0.8538199999999998|74.76|4|0|0.0666666666666666|2|3|1|21|0|0.7537400631605297|0.3587701203210254|2.6877213392650603|-0.6473908947280856|1|0|False|1|1
80895|7,21-dichlorooctacyclo[15.11.1.13,11.02,16.04,9.018,23.025,29.015,30]triaconta-1,3(30),4(9),5,7,11,13,15,17(29),18(23),19,21,25,27-tetradecaene-10,24-dione|O=c1c2cccc3c2=c(c2ccc(Cl)cc12)c1c2cccc4c(=O)c5cc(Cl)ccc5c(c31)=c42|34|475.33000000000027|7.242760000000002|34.14|2|0|0.0|0|8|4|34|0|0.2317170829929948|0.3111057775254853|2.963445138940344|-0.1497874865455823|0|0|False|1|1
80897|2-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonic acid|Cc1ccc(Nc2cc(Br)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1|30|487.3310000000002|4.105420000000001|126.56|6|3|0.0476190476190476|3|4|3|30|0|0.2933555358239559|0.7016216818031504|2.538753394839503|-0.4612478266794832|1|1|True|1|1
80898|7,18-bis(4-methoxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone|COc1ccc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccc(OC)cc2)C6=O)cc1|46|602.6020000000003|7.355600000000006|93.22|6|0|0.0526315789473684|4|9|7|46|0|0.1187963074734781|0.3086298159239469|2.454984207765348|-0.2348669673166217|0|1|False|1|1
80899|4-[morpholin-4-yl(phenyl)methyl]morpholine|c1ccc(C(N2CCOCC2)N2CCOCC2)cc1|19|262.3529999999999|1.3495999999999997|24.94|4|0|0.6|3|3|1|19|0|0.820745750707229|0.3028429172909344|2.2644562309739094|-0.6695192897382684|1|0|False|1|1
80912|[6-hydroxy-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium;chloride|COC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(O)ccc12|28|374.4160000000001|3.728600000000003|62.68000000000001|4|1|0.1304347826086956|2|4|2|28|0|0.329920008644093|0.6761369993472286|2.6097006313228377|0.3666719741994858|1|0|False|1|1
80913|[6-hydroxy-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium|COC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(O)ccc12|28|374.4160000000001|3.728600000000003|62.68000000000001|4|1|0.1304347826086956|2|4|2|28|0|0.329920008644093|0.6761369993472286|2.6097006313228377|0.3666719741994858|1|0|False|1|1
80916|disodium;5-acetamido-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2,7-disulfonate|CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3C)c(O)c12|32|477.4760000000002|3.0358200000000024|188.45|10|2|0.1052631578947368|5|3|3|32|0|0.4138161449218722|0.4217237603878284|3.397595552771608|-0.7369825989465595|0|0|True|1|1
80917|5-acetamido-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid|CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3C)c(O)c12|32|479.4920000000002|3.7210200000000015|182.79|8|4|0.1052631578947368|5|3|3|32|0|0.3150601743011762|0.3852266865132611|2.8805093273691043|-0.7047779315874655|0|0|True|1|1
80919|3-[(8-acetamido-2-hydroxynaphthalen-1-yl)diazenyl]-5-chloro-2-hydroxybenzenesulfonic acid|CC(=O)Nc1cccc2ccc(O)c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c12|29|435.84500000000014|4.524900000000003|148.64999999999998|7|4|0.0555555555555555|4|3|3|29|0|0.3492137372869409|0.4748602173632874|2.867370666409249|-0.7545364996543757|1|0|True|1|1
80920|4-[1-(4-amino-3-methylphenyl)cyclohexyl]-2-methylaniline|Cc1cc(C2(c3ccc(N)c(C)c3)CCCCC2)ccc1N|22|294.44199999999995|4.718040000000003|52.04|2|2|0.4|2|3|2|22|0|0.7874852245549694|0.4294274438413519|2.4611317939113224|0.13237316082255|1|0|True|1|1
80924|2-amino-5-ethoxybenzenesulfonic acid|CCOc1ccc(N)c(S(=O)(=O)O)c1|14|217.246|0.9142|89.62|4|2|0.25|3|1|1|14|0|0.5799458780905797|0.4333343592244257|1.976744203155756|-0.9502035139003924|1|0|False|1|1
80925|3-hydroxy-4-[(2-methyl-5-nitrophenyl)diazenyl]-N-phenylnaphthalene-2-carboxamide|Cc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12|32|426.4320000000001|6.429720000000004|117.19|6|2|0.0416666666666666|5|4|4|32|0|0.2171144423773792|0.7426716523340162|2.470079409344372|-1.0756125605611535|0|1|True|1|1
80926|3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide|COc1ccc(C(=O)Nc2ccccc2)cc1N=Nc1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12|42|561.5540000000003|7.382200000000005|155.52|8|3|0.032258064516129|8|5|5|42|0|0.1019167227023362|0.3715668122428492|2.6339058123197177|-0.9995509090198|0|1|True|1|1
80928|2,7-dimethylacridine-3,6-diamine;formic acid|Cc1cc2cc3cc(C)c(N)cc3nc2cc1N|18|237.306|3.1692400000000003|64.92999999999999|3|2|0.1333333333333333|0|3|3|18|0|0.4659624892789388|0.5047032224566709|2.3996917336842234|-0.4338499216973944|1|0|False|1|1
80934|4-methylfuro[2,3-h]chromen-2-one|Cc1cc(=O)oc2c1ccc1occc12|15|200.193|2.847620000000001|43.35|3|0|0.0833333333333333|0|3|3|15|0|0.5238603508127496|0.3670955313168936|2.342062993580303|0.5922130788531|1|0|False|1|1
80935|1-(2-chloroethylsulfonyl)-4-nitrobenzene|O=[N+]([O-])c1ccc(S(=O)(=O)CCCl)cc1|15|249.67499999999995|1.6073|77.28|4|0|0.25|4|1|1|15|0|0.4613848973013886|0.4004527496352839|2.0901038880346867|-1.80356781503686|1|0|False|1|1
80939|2-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-4-methoxynaphthalen-1-ol|CCOc1ccc2nc(N=Nc3cc(OC)c4ccccc4c3O)sc2c1|27|379.4410000000001|5.977800000000004|76.30000000000001|7|1|0.15|5|4|4|27|0|0.432912240976246|0.6754122847349469|2.555228920417904|-1.0574758610259407|0|0|True|1|1
80942|2-(4-chlorophenyl)sulfanylbenzoic acid|O=C(O)c1ccccc1Sc1ccc(Cl)cc1|17|264.73299999999995|4.189400000000002|37.3|2|1|0.0|3|2|2|17|0|0.903184498401115|0.4068246645581405|1.7200502356867098|-1.250530375170518|1|0|False|1|1
80943|3-chlorothioxanthen-9-one|O=c1c2ccccc2sc2cc(Cl)ccc12|16|246.718|4.068100000000001|17.07|2|0|0.0|0|3|3|16|0|0.5467522677232934|0.2542827391336253|1.856387605783116|-1.2576845237803|1|0|False|1|1
80944|7-amino-1,2,4-trichlorophenoxazin-3-one|Nc1ccc2nc3c(Cl)c(Cl)c(=O)c(Cl)c-3oc2c1|19|315.54300000000006|3.8352|69.12|4|1|0.0|0|3|1|19|0|0.3886536324793107|0.4088277918076717|2.840853677252328|-0.2175168742425631|1|0|False|1|1
80945|5-amino-2-methoxybenzenesulfonic acid|COc1ccc(N)cc1S(=O)(=O)O|13|203.219|0.5241|89.62|4|2|0.1428571428571428|2|1|1|13|0|0.5400236414296541|0.3920804138436201|1.9188510622260184|-0.4959143218747847|1|0|False|1|1
80946|N-(7-hydroxynaphthalen-1-yl)acetamide|CC(=O)Nc1cccc2ccc(O)cc12|15|201.225|2.503800000000001|49.33|2|2|0.0833333333333333|1|2|2|15|0|0.7443019765131613|0.3539865971827021|1.7396913605621585|-0.43650915163434|1|0|False|1|1
80948|7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid|COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccc(N)cc3)ccc2c1O|35|492.5130000000002|5.050600000000003|163.67000000000002|8|4|0.0416666666666666|6|4|4|35|0|0.166082485649522|0.3687440747763282|2.61856005964961|-0.7729766848626313|0|1|True|1|1
80951|N-(6-benzamido-9,10-dioxoanthracen-2-yl)benzamide|O=C(Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)c3ccccc3)cc1C2=O)c1ccccc1|34|446.4620000000001|4.966600000000003|92.34|4|2|0.0|4|5|4|34|0|0.4078664766161047|0.798102383915882|1.863801609955681|-0.4681811350092352|1|1|True|1|1
80953|N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide|CC(=O)Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O|21|280.283|2.0026|89.25999999999999|4|2|0.0625|1|3|2|21|0|0.6671036121433404|0.5768224400140644|2.0648544957637345|-0.3919943782839284|1|0|True|1|1
80955|5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-hydroxybenzoic acid|O=C(O)c1cc(N=Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)ccc1O|30|452.42200000000014|3.1524000000000005|190.99|8|4|0.0|5|3|3|30|0|0.3323583553894336|0.369467396218389|2.7684962549604126|-0.3591680133942033|0|0|True|1|1
80956|N-(4-aminophenyl)-N-ethylbenzamide|CCN(C(=O)c1ccccc1)c1ccc(N)cc1|18|240.306|2.935500000000001|46.33|2|1|0.1333333333333333|3|2|2|18|0|0.8383322278730401|0.4169384162405955|1.70691044861635|-1.4660790261933052|1|0|True|1|1
80957|1-[(3-nitrophenyl)diazenyl]naphthalen-2-ol|O=[N+]([O-])c1cccc(N=Nc2c(O)ccc3ccccc23)c1|22|293.28200000000004|4.869000000000003|88.09|5|1|0.0|3|3|3|22|0|0.4242008069035419|0.7774381706737098|2.341622258285657|-0.880612889484868|1|0|True|1|1
80958|4-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide|Cc1ccccc1NC(=O)c1cc2ccccc2c(N=Nc2ccc(Cl)cc2[N+](=O)[O-])c1O|33|460.8770000000002|7.0831200000000045|117.19|6|2|0.0416666666666666|5|4|4|33|0|0.1876742493442541|0.7468368084864029|2.5468673481276483|-1.3317564921737848|0|1|True|1|1
80959|N-(4-chloro-2-methylphenyl)-4-[(4-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxamide|Cc1cc(Cl)ccc1N=Nc1c(O)c(C(=O)Nc2ccc(Cl)cc2C)cc2ccccc12|32|464.3520000000002|8.136740000000003|74.05|4|2|0.08|4|4|4|32|0|0.2992881052609993|0.7846539602929792|2.49218789624209|-1.1258361893686537|0|1|True|1|1
80961|4-amino-5-methoxy-2-methylbenzenesulfonic acid|COc1cc(S(=O)(=O)O)c(C)cc1N|14|217.246|0.8325199999999999|89.62|4|2|0.25|2|1|1|14|0|0.5654205662331451|0.4004706173399226|2.176065201076753|-0.4677552277649428|1|0|False|1|1
80965|4-amino-3-methoxybenzenesulfonic acid|COc1cc(S(=O)(=O)O)ccc1N|13|203.219|0.5241|89.62|4|2|0.1428571428571428|2|1|1|13|0|0.5400236414296541|0.3920804138436201|1.948966446841407|-0.5786080116108615|1|0|False|1|1
80966|30,34-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione|CCOc1cc2c3c(ccc4c5ccc6c7c(cc(OCC)c(c1c34)c75)-c1ccccc1C6=O)C(=O)c1ccccc1-2|42|544.6060000000003|8.9574|52.6|4|0|0.1052631578947368|4|9|7|42|0|0.1639177045761531|0.3071208869592478|2.7065132843501303|0.1630566683424215|0|1|False|1|1
80970|dicyclohexyl(phenyl)phosphane|c1ccc(P(C2CCCCC2)C2CCCCC2)cc1|19|274.3879999999999|5.4592000000000045|0.0|0|0|0.6666666666666666|3|3|1|19|0|0.6420235058982968|0.2108540709295565|2.654497526520469|0.0846164778693368|0|0|False|1|1
80975|4-hydroxynaphthalene-2,6-disulfonic acid|O=S(=O)(O)c1cc(O)c2cc(S(=O)(=O)O)ccc2c1|19|304.301|1.0388000000000002|128.97|5|3|0.0|2|2|2|19|0|0.7066598306440867|0.5379815369584555|2.3080172512168247|-0.2338793169133841|1|0|False|1|1
80976|7-[(4-acetamidophenyl)carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid|CC(=O)Nc1ccc(NC(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1|29|415.4270000000001|3.3945000000000007|144.82999999999998|5|5|0.0526315789473684|4|3|3|29|0|0.4130756738372231|0.4287504601792856|2.180200883059687|-0.6890954164509002|1|0|False|1|1
80977|4-chloro-2-phenylquinazoline|Clc1nc(-c2ccccc2)nc2ccccc12|17|240.693|3.9502000000000015|25.78|2|0|0.0|1|3|3|17|0|0.6021506889639914|0.2881077336100661|1.6770176587636332|-1.2473680143941115|1|0|False|1|1
80979|3-anilino-2-chloro-10H-phenothiazine-1,4-dione|O=c1c(Cl)c(Nc2ccccc2)c(=O)c2sc3ccccc3[nH]c1=2|24|354.8180000000001|4.071580000000002|61.96|4|2|0.0|2|4|2|24|0|0.5700527097001018|0.6724978286080266|2.651922436097042|-0.8053927010175083|1|0|True|1|1
80980|1,4-dihydroxy-9,10-dioxo-3-(4-sulfophenoxy)anthracene-2-sulfonic acid|O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21|33|492.4390000000002|2.1589|192.57|9|4|0.0|4|4|3|33|0|0.2408555423032568|0.3142231448631301|2.6839917800567186|0.1713237550142727|0|0|True|1|1
80981|N-(4-chlorophenyl)-2-hydroxy-5-nitrobenzamide|O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1O|20|292.678|3.206100000000001|92.47|4|2|0.0|3|2|2|20|0|0.6708441793257047|0.6832992388810499|1.7161952359508774|-1.7281951220481502|1|0|False|1|1
80982|N-(4-chlorophenyl)-2-hydroxy-3-nitrobenzamide|O=C(Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1O|20|292.67800000000005|3.2061000000000006|92.47|4|2|0.0|3|2|2|20|0|0.6708441793257047|0.6832992388810499|1.795850900286542|-1.63803424912685|1|0|False|1|1
80983|N-(3-chlorophenyl)-2-hydroxy-3-nitrobenzamide|O=C(Nc1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1O|20|292.678|3.2061000000000006|92.47|4|2|0.0|3|2|2|20|0|0.6708441793257047|0.6832992388810499|1.8580881030837448|-1.75155494965295|1|0|False|1|1
80985|2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]aniline|Cc1cc(N=Nc2ccc([N+](=O)[O-])cc2)c(C)cc1N|20|270.29200000000003|4.209240000000003|93.88|5|1|0.1428571428571428|3|2|2|20|0|0.3914550873473816|0.6838303047330047|2.44206348769913|-1.2387153700129752|1|0|True|1|1
80989|3-[4-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropanoyl]phenyl]-N-(4-chloro-2-methoxy-5-methylphenyl)-3-oxopropanamide|COc1cc(Cl)c(C)cc1NC(=O)CC(=O)c1ccc(C(=O)CC(=O)Nc2cc(C)c(Cl)cc2OC)cc1|38|557.4300000000002|6.050440000000005|110.8|6|2|0.2142857142857142|10|3|3|38|0|0.2320253393099711|0.6588970480833883|2.4637602272418544|-0.7267315238498027|0|0|False|1|1
80990|8-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione|Nc1ccc2c3c(cccc13)C(=O)OC2=O|16|213.192|1.7326|69.39000000000001|4|1|0.0|0|3|2|16|0|0.4107678808898008|0.5082597968351699|2.301114629194485|0.3681121546116563|1|0|False|1|1
80991|2-(6-methylquinolin-2-yl)indene-1,3-dione|Cc1ccc2nc(C3C(=O)c4ccccc4C3=O)ccc2c1|22|287.31800000000004|3.7060200000000014|47.03|3|0|0.1052631578947368|1|4|3|22|0|0.6409853843122191|0.4309121674545073|2.222776104439504|-0.4282427292125136|1|0|True|1|1
80999|[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium|CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2C)c(C)c1|54|769.0220000000002|8.271040000000008|118.23|6|2|0.2790697674418604|14|5|4|54|0|0.0973094537011881|0.4257634953623413|3.60648530358163|-0.5536054516618687|0|1|True|1|1
81000|4-[(4-aminobenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid|Nc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1|29|438.43900000000014|1.8733|184.09|7|5|0.0|4|3|3|29|0|0.2994969767472136|0.3121404229148929|2.4693530872017|-0.4287480972270412|0|0|False|1|1
81001|N-(3-chlorophenyl)-2-hydroxy-5-nitrobenzamide|O=C(Nc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1O|20|292.678|3.206100000000001|92.47|4|2|0.0|3|2|2|20|0|0.6708441793257047|0.6832992388810499|1.77843243874808|-1.89079316711425|1|0|False|1|1
81004|4-(4-cyanophenoxy)benzonitrile|N#Cc1ccc(Oc2ccc(C#N)cc2)cc1|17|220.231|3.222260000000001|56.81|3|0|0.0|2|2|2|17|0|0.7802185517883597|0.4086252457271305|1.7615526100980148|-0.8101334093594176|1|0|False|1|1
81016|4-[(2,4-dichlorobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid|O=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12)c1ccc(Cl)cc1Cl|30|492.3140000000002|3.597900000000001|158.06999999999996|6|4|0.0|4|3|3|30|0|0.4024450561822325|0.5252467998199636|2.489390378892036|-1.0962429352954934|1|0|False|1|1
81019|2,3-dimethylanthracene-9,10-dione|Cc1cc2c(cc1C)C(=O)c1ccccc1C2=O|18|236.27|3.0788400000000014|34.14|2|0|0.125|0|3|2|18|0|0.6007710740937663|0.2663907280642171|1.8291083490688376|0.0784285677547888|1|0|True|1|1
81021|4-[(4-ethoxyphenyl)diazenyl]naphthalen-1-ol|CCOc1ccc(N=Nc2ccc(O)c3ccccc23)cc1|22|292.338|5.359500000000004|54.18000000000001|4|1|0.1111111111111111|4|3|3|22|0|0.6580001140098672|0.7602423818919046|2.126533693725218|-0.6632563379110772|0|0|True|1|1
81022|3-hydroxy-4-[(4-methyl-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)naphthalene-2-carboxamide|Cc1ccc(N=Nc2c(O)c(C(=O)Nc3ccccc3C)cc3ccccc23)c([N+](=O)[O-])c1|33|440.4590000000002|6.738140000000006|117.19|6|2|0.08|5|4|4|33|0|0.2029397234913056|0.7452154896066449|2.539838564008541|-1.232856047420785|0|1|True|1|1
81023|N-(5-chloro-2-methylphenyl)-4-[(5-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxamide|Cc1ccc(Cl)cc1N=Nc1c(O)c(C(=O)Nc2cc(Cl)ccc2C)cc2ccccc12|32|464.3520000000002|8.136740000000003|74.05|4|2|0.08|4|4|4|32|0|0.2992881052609993|0.7846539602929792|2.4900586654728585|-1.0460720510210595|0|1|True|1|1
81024|2-amino-5-hydroxynaphthalene-1,7-disulfonic acid|Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1S(=O)(=O)O|20|319.31600000000003|0.6210000000000002|154.98999999999998|6|4|0.0|2|2|2|20|0|0.4634978744728226|0.3656451637289771|2.5677924226103723|-0.0781359884987749|1|0|False|1|1
81029|2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol|Cc1cc(C)c(O)c(Cc2cc(C)cc(C)c2O)c1|19|256.345|3.9222800000000015|40.46|2|2|0.2941176470588235|2|2|2|19|0|0.8545410952922202|0.3861118391314703|2.192370210492843|0.2868925832828789|1|0|False|1|1
81033|2-(4-phenylmethoxyphenyl)acetic acid|O=C(O)Cc1ccc(OCc2ccccc2)cc1|18|242.274|2.8927000000000014|46.53|2|1|0.1333333333333333|5|2|2|18|0|0.8764753893774736|0.4517239345276208|1.3995737100155825|-0.4131217150600555|1|0|False|1|1
81044|2-iodoquinoline|Ic1ccc2ccccc2n1|11|255.058|2.8394000000000004|12.89|1|0|0.0|0|2|2|11|0|0.5206846121438431|0.1822192833168663|2.0986450478356904|-0.7434077518505092|1|0|False|1|1
81046|1-methoxyxanthen-9-one|COc1cccc2oc3ccccc3c(=O)c12|17|226.231|2.954800000000001|39.44|3|0|0.0714285714285714|1|3|3|17|0|0.5986931971883012|0.3839482423299706|1.835349784352332|0.4802343529880412|1|0|False|1|1
81047|5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine|c1cnc2c(c1)CCCCCCCCCC2|16|217.3559999999999|4.301000000000004|12.89|1|0|0.6666666666666666|0|2|1|16|0|0.6310636604890307|0.1247980575832528|2.3444928924215365|-0.5469415538213875|1|0|False|1|1
81049|1-(4-nitrophenyl)piperidine|O=[N+]([O-])c1ccc(N2CCCCC2)cc1|15|206.24499999999995|2.5851000000000006|46.38|3|0|0.4545454545454545|2|2|1|15|0|0.5515605588049312|0.2703974239134519|1.6463324032404092|-1.6992017431452735|1|0|True|1|1
81054|2-bromo-6-chlorobenzonitrile|N#Cc1c(Cl)cccc1Br|10|216.465|2.9741800000000005|23.79|1|0|0.0|0|1|1|10|0|0.6539714810065085|0.1413166398465373|2.2479668025729485|-1.7190165813991096|1|0|False|1|1
81058|2-(2,6-dichlorophenyl)acetic acid|O=C(O)Cc1c(Cl)cccc1Cl|12|205.04|2.6205000000000007|37.3|1|1|0.125|2|1|1|12|0|0.8050196902804029|0.2071308439954605|1.7035228114078365|-0.7198883179240001|1|0|False|1|1
81060|1-(3,4-dichlorophenyl)propan-2-one|CC(=O)Cc1ccc(Cl)c(Cl)c1|12|203.068|3.124900000000001|17.07|1|0|0.2222222222222222|2|1|1|12|0|0.7210343516661838|0.1456406762100488|1.7414309844847595|-0.6411880019888166|1|0|False|1|1
81066|2,4-dichloro-1-isothiocyanatobenzene|S=C=Nc1ccc(Cl)cc1Cl|11|204.081|3.727700000000001|12.36|2|0|0.0|1|1|1|11|0|0.5010599419113776|0.1521287676912674|2.599041874758768|-1.5598595985115544|1|0|False|1|1
81069|2,5-dihydroxy-4-octadecylbenzenesulfonic acid|CCCCCCCCCCCCCCCCCCc1cc(O)c(S(=O)(=O)O)cc1O|30|442.662|7.148500000000008|94.83|4|3|0.75|18|1|1|30|0|0.1274218206510813|0.3930535371541809|2.415402054716214|0.3826774846864267|0|0|False|1|1
81076|4-(4,6-dichloro-1,3,5-triazin-2-yl)morpholine|Clc1nc(Cl)nc(N2CCOCC2)n1|14|235.074|1.015|51.14|5|0|0.5714285714285714|1|2|1|14|0|0.726683882313661|0.3113421016119796|2.3016775087690604|-1.5613144829579215|1|0|False|1|1
81078|2,4,6-tribromopyridin-3-ol|Oc1c(Br)cc(Br)nc1Br|10|331.789|3.0747|33.120000000000005|2|1|0.0|0|1|1|10|0|0.7411482849296489|0.2464433027034458|3.1943190708175253|-0.24726657877921|1|0|False|1|1
81085|2-[2-[2-(4-chlorophenyl)-4-(3,4-dihydropyrazol-2-yl)phenyl]sulfonylethoxy]-N,N-dimethylethanamine|CN(C)CCOCCS(=O)(=O)c1ccc(N2CCC=N2)cc1-c1ccc(Cl)cc1|29|435.9770000000002|3.554800000000002|62.21|6|0|0.3809523809523809|9|3|2|29|0|0.5634229562907641|0.5758753393600637|2.8713788051985247|-1.213879391930993|1|0|False|1|1
81089|3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonate|C=Cc1cccc[n+]1CCCS(=O)(=O)[O-]|15|227.285|0.5524000000000002|61.08|3|0|0.3|5|1|1|15|0|0.5449666277851073|0.3305208209504835|3.538746252012172|-0.414417523712|1|0|False|1|1
81090|3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonic acid|C=Cc1cccc[n+]1CCCS(=O)(=O)O|15|228.293|0.8950000000000002|58.25|2|1|0.3|5|1|1|15|0|0.6013268041289296|0.3216301607539352|2.9906243007926587|-0.0952538272947999|1|0|False|1|1
81095|2-(benzylamino)benzoic acid|O=C(O)c1ccccc1NCc1ccccc1|17|227.263|2.996900000000001|49.33|2|2|0.0714285714285714|4|2|2|17|0|0.8437095719415125|0.4464154870521061|1.4149381673978567|-0.810334984168047|1|0|False|1|1
81096|1-phenothiazin-10-ylpropan-1-one|CCC(=O)N1c2ccccc2Sc2ccccc21|18|255.342|4.225900000000003|20.31|2|0|0.1333333333333333|1|3|2|18|0|0.7598341022387671|0.2528885077328055|2.071969568003748|-0.9431407539946556|1|0|False|1|1
81109|6,7-dimethyl-2,3-dipyridin-2-ylquinoxaline|Cc1cc2nc(-c3ccccn3)c(-c3ccccn3)nc2cc1C|24|312.3760000000001|4.370640000000003|51.56|4|0|0.1|2|4|4|24|0|0.5512747435236374|0.5012150964337557|2.2495804962977104|-0.705098147740579|1|0|False|1|1
81112|1-bromo-4-methylnaphthalene|Cc1ccc(Br)c2ccccc12|12|221.09700000000004|3.910720000000002|0.0|0|0|0.0909090909090909|0|2|2|12|0|0.6321387265262677|0.2322067379136342|1.6015537786024083|-0.608368343883475|1|0|False|1|1
81120|3-chloro-4-hydrazinylbenzenesulfonic acid|NNc1ccc(S(=O)(=O)O)cc1Cl|13|222.653|0.8723000000000002|92.42|4|3|0.0|2|1|1|13|0|0.39238393342474|0.3633576496149335|2.182103098425115|-1.6752472337020383|1|0|False|1|1
81124|2-anilinonaphthalene-1,4-dione|O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21|19|249.269|3.061600000000001|46.17|3|1|0.0|2|3|2|19|0|0.8892819370574402|0.4777296982922711|1.9291580344336072|0.1808645325473157|1|0|True|1|1
81126|N-[4-(butylcarbamoylsulfamoyl)phenyl]acetamide|CCCCNC(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1|21|313.3790000000001|1.433|104.37|4|3|0.3846153846153846|6|1|1|21|0|0.6909806908781191|0.4667777641776972|1.872461434197353|-1.4925266518142766|1|0|False|1|1
81128|1,2-bis(6-methylpyridin-2-yl)ethane-1,2-dione|Cc1cccc(C(=O)C(=O)c2cccc(C)n2)n1|18|240.262|2.15904|59.92|4|0|0.1428571428571428|3|2|2|18|0|0.6089580077010799|0.5233724036107896|2.301428349068839|-0.6588908861574332|1|0|True|1|1
81131|1-(10H-phenothiazin-2-yl)ethanone|CC(=O)c1ccc2c(c1)Nc1ccccc1S2|17|241.315|4.097400000000001|29.1|3|1|0.0714285714285714|1|3|2|17|0|0.650301807337576|0.3944987957795174|2.103072233331924|-1.046701439948782|1|0|False|1|1
81132|1-(10-acetylphenothiazin-2-yl)ethanone|CC(=O)c1ccc2c(c1)N(C(C)=O)c1ccccc1S2|20|283.352|4.038400000000002|37.38|3|0|0.125|1|3|2|20|0|0.7412264917712036|0.3681705351558577|2.207009201984846|-0.8936643072328497|1|0|False|1|1
81140|1,3,5-tris(4-methylphenyl)-1,3,5-triazinane|Cc1ccc(N2CN(c3ccc(C)cc3)CN(c3ccc(C)cc3)C2)cc1|27|357.50100000000015|5.317560000000005|9.72|3|0|0.25|3|4|3|27|0|0.6281900253206466|0.3711927389152825|1.8511019851047124|-0.4259396654260703|0|0|True|1|1
81146|5-phenylmethoxy-1H-indole-2-carboxylic acid|O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1|20|267.284|3.445100000000002|62.32|2|2|0.0625|4|3|3|20|0|0.7607000506278672|0.539952523102818|1.8095396680704816|-0.6256158705397248|1|0|False|1|1
81149|4,5-dichloro-2-nitroaniline|Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]|12|207.016|2.4838000000000005|69.16|3|1|0.0|1|1|1|12|0|0.43642666972218|0.3243939197596101|2.137222454708086|-1.3928035144011417|1|0|False|1|1
81150|8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione|O=C1OC(=O)c2ccc([N+](=O)[O-])c3cccc1c23|18|243.17399999999995|2.0586|86.51|5|0|0.0|1|3|2|18|0|0.3308658709137896|0.4774237386655764|2.3313249644534544|-0.314497434171211|1|0|False|1|1
81153|4,11-diamino-2-(2-ethoxyethyl)-1-iminonaphtho[2,3-f]isoindole-3,5,10-trione|CCOCCn1c(=N)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O|28|378.3880000000002|0.5842699999999996|141.26|8|3|0.2|4|4|4|28|0|0.205287356146974|0.4462497253599242|3.0382399122950297|-0.5346065892505322|1|0|True|1|1
81154|4,11-diamino-2-(2-methylpropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone|CC(C)Cn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O|27|363.37300000000016|1.0845|125.25|7|2|0.2|2|4|4|27|0|0.311851930170242|0.5152434562952816|2.793742610942342|-0.3071819662252888|1|0|True|1|1
81156|N-(3-phenacyl-1,3-thiazolidin-2-ylidene)acetamide|CC(=O)N=C1SCCN1CC(=O)c1ccccc1|18|262.334|1.8206|49.74|3|0|0.3076923076923077|3|2|1|18|0|0.7796632879907952|0.3119428791695903|2.42093488300549|-1.2438819128820446|1|0|False|1|1
81157|2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanone|N=C1SCCN1CC(=O)c1ccccc1|15|220.29700000000005|1.85287|44.16|3|1|0.2727272727272727|3|2|1|15|0|0.7905984918982734|0.3453089296775244|2.423839022202843|-0.8552528186726401|1|0|False|1|1
81165|naphthalene-1,3,5-trisulfonic acid|O=S(=O)(O)c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1|22|368.3660000000001|0.5799000000000006|163.11|6|3|0.0|3|2|2|22|0|0.6572822548925904|0.5185036223232906|2.386576798482304|-0.5923257827751273|1|0|False|1|1
81167|2,4,5-trichlorobenzenesulfonohydrazide|NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl|14|275.544|1.7988000000000004|72.19|3|2|0.0|2|1|1|14|0|0.4909803052281989|0.3765622292279497|2.400695970307522|-1.5763101492297498|1|0|False|1|1
81168|3-hydroxy-4-[(2-methyl-5-nitrophenyl)diazenyl]-N-(2-methylphenyl)naphthalene-2-carboxamide|Cc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2ccccc2C)cc2ccccc12|33|440.4590000000001|6.738140000000004|117.19|6|2|0.08|5|4|4|33|0|0.2029397234913056|0.745215489606645|2.5228881918001047|-1.1754219287416643|0|1|True|1|1
81171|2-methyl-1-nitro-3-(trifluoromethyl)benzene|Cc1c([N+](=O)[O-])cccc1C(F)(F)F|14|205.135|2.9220200000000007|43.14|2|0|0.25|1|1|1|14|0|0.5221192737385808|0.2020845874282014|2.123372893384447|-1.6104296942532002|1|0|False|1|1
81172|4-[(2-methoxy-5-methyl-4-phenyldiazenylphenyl)diazenyl]phenol|COc1cc(N=Nc2ccccc2)c(C)cc1N=Nc1ccc(O)cc1|26|346.3900000000001|6.5400200000000055|78.9|6|1|0.1|5|3|3|26|0|0.5322026802408022|0.8295148703125256|2.5771242586944307|-0.3520468313182154|0|0|True|1|1
81173|3-[N-(2-hydroxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile|N#CCCN(CCO)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1|25|339.3550000000001|3.7225800000000016|115.12|7|1|0.2352941176470588|8|2|2|25|0|0.4468414301900934|0.6140731602027408|2.59085925351142|-1.3735178100171606|1|0|True|1|1
81175|2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethanol|CCN(CCO)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1|25|383.235|5.135600000000005|91.33|6|1|0.25|7|2|2|25|0|0.4073445740007184|0.7794825267728879|2.687239196042864|-1.4385131621626968|0|0|True|1|1
81177|2-[4-[(2-chloro-4-methylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol|Cc1cc(N(CCO)CCO)ccc1N=Nc1ccc(S(C)(=O)=O)cc1Cl|27|411.9110000000002|3.258320000000002|102.56|7|2|0.3333333333333333|8|2|2|27|0|0.6487779671328857|0.676411183414615|2.731924506536565|-1.4836239593226963|1|0|True|1|1
81181|potassium;4-chloro-3-nitrobenzenesulfonate|O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1Cl|14|236.612|1.1523|100.34|5|0|0.0|2|1|1|14|0|0.435542039416037|0.3467334107626246|2.6143305856921373|-1.8817382153264288|1|0|False|1|1
81182|potassium;2-chloro-5-nitrobenzenesulfonate|O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[O-])c1|14|236.612|1.1523|100.34|5|0|0.0|2|1|1|14|0|0.435542039416037|0.3467334107626246|2.598419047230598|-1.9267771480607148|1|0|False|1|1
81185|1-(1,1,5,6-tetramethyl-2,3-dihydroinden-4-yl)ethanone|CC(=O)c1c(C)c(C)cc2c1CCC2(C)C|16|216.324|3.729840000000003|17.07|1|0|0.5333333333333333|1|2|1|16|0|0.6536554753050398|0.1379976701201292|2.6414649588648142|0.6809775360826689|1|0|False|1|1
81187|1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene|Cc1ccc2c(c1)C(C)(C)CCC2(C)C|15|202.34099999999995|4.344020000000004|0.0|0|0|0.6|0|2|1|15|0|0.5866694056146826|0.1616362409174985|2.2124381188039166|0.31025363454794|1|0|False|1|1
81192|4-[(2,4-dinitrophenyl)diazenyl]phenol|O=[N+]([O-])c1ccc(N=Nc2ccc(O)cc2)c([N+](=O)[O-])c1|21|288.21900000000005|3.6240000000000014|131.23000000000002|7|1|0.0|4|2|2|21|0|0.5208656549029086|0.5606503153726876|2.4477627185754063|-1.026190528260381|1|0|True|1|1
81198|2-(2-anilino-2-oxoethoxy)benzamide|NC(=O)c1ccccc1OCC(=O)Nc1ccccc1|20|270.28799999999995|1.803|81.42000000000002|3|2|0.0666666666666666|5|2|2|20|0|0.8688384582262932|0.6182009182068801|1.5077983864845557|-1.6414501572121605|1|0|False|1|1
81202|N-[(4-nitronaphthalen-1-yl)diazenyl]-4-phenyldiazenylaniline|O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccccc3)cc2)c2ccccc12|30|396.4100000000001|7.274200000000004|104.61|6|1|0.0|6|4|4|30|0|0.2102567120110112|0.7388097505537312|2.64463959217875|-1.0239308798096265|0|0|True|1|1
81204|4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-2,5-dimethoxybenzenediazonium|COc1cc([N+]#N)c(OC)cc1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl|25|383.17100000000016|5.818780000000002|114.47|7|0|0.1428571428571428|5|2|2|25|0|0.2792732392295625|0.550422548026025|3.026914358348588|-0.766457208307724|0|0|True|1|1
81219|3-diphenylphosphanylpropyl(diphenyl)phosphane|c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1|29|412.4530000000001|5.642300000000004|0.0|0|0|0.1111111111111111|8|4|4|29|0|0.3285845004396747|0.3460509209249628|2.2334773118984206|-0.050695092245762|0|0|False|1|1
81220|1-phenoxy-2-phenylbenzene|c1ccc(Oc2ccccc2-c2ccccc2)cc1|19|246.309|5.145900000000004|9.23|1|0|0.0|3|3|3|19|0|0.6209338909796198|0.2217701395854007|1.3631420609334235|-0.3823133991206737|0|0|False|1|1
81223|(2-chlorophenyl)-cyclopentylmethanone|O=C(c1ccccc1Cl)C1CCCC1|14|208.688|3.712900000000002|17.07|1|0|0.4166666666666667|2|2|1|14|0|0.6775542558206934|0.146959572666297|1.660929431845986|-0.9914664422049714|1|0|False|1|1
81224|(1-bromocyclopentyl)-(2-chlorophenyl)methanone|O=C(c1ccccc1Cl)C1(Br)CCCC1|15|287.58400000000006|4.230400000000002|17.07|1|0|0.4166666666666667|2|2|1|15|0|0.5874763163633847|0.1598718394204844|2.4715759759467755|-0.2762032326660065|1|0|False|1|1
81225|(2R,3S,4R,5S)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol|Nc1ncnc2c(C3OC(CO)C(O)C3O)[nH]nc12|19|267.245|-1.9109000000000007|150.40000000000003|8|5|0.5|2|3|2|19|8|0.422583594227868|0.1956733943077208|3.9806878174527647|0.8549003189314528|0|0|False|1|1
81235|2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid|Cc1ccc2nc(-c3ccc(NC(=O)CC#N)cc3)sc2c1S(=O)(=O)O|26|387.4420000000001|3.3706000000000014|120.15|6|2|0.1176470588235294|4|3|3|26|0|0.6623038544700738|0.7936205703095364|2.47718525869443|-1.7282988400667998|1|0|False|1|1
81236|2-methyl-1,3-benzoxazole-5-sulfonic acid|Cc1nc2cc(S(=O)(=O)O)ccc2o1|14|213.214|1.38292|80.4|4|1|0.125|1|2|2|14|0|0.7236292845578972|0.5284815484012781|2.210502043182016|-1.2094036779656998|1|0|False|1|1
81240|6,7-dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline;hydrochloride|CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC|29|397.4710000000002|5.115100000000005|59.040000000000006|6|0|0.3478260869565217|9|3|3|29|0|0.4997287358702901|0.615069716029913|2.284766234842051|-0.1359959445145138|0|0|False|1|1
81245|(4-anilinonaphthalen-1-yl)-bis[4-(dimethylamino)phenyl]methanol|CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(Nc3ccccc3)c3ccccc23)cc1|37|487.6470000000001|6.999600000000006|38.74|4|2|0.1515151515151515|7|5|5|37|0|0.2425159170399955|0.6006223928171743|2.450114796579058|-0.5743605953038025|0|1|True|1|1
81246|bis[4-(dimethylamino)phenyl]-[4-(ethylamino)naphthalen-1-yl]methanol|CCNc1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc12|33|439.6030000000001|5.6878000000000055|38.74|4|2|0.2413793103448276|7|4|4|33|0|0.363074358530486|0.7297647216267189|2.481937819591668|-0.5426282460157181|0|1|True|1|1
81249|4-[(4-nitrophenyl)diazenyl]naphthalen-1-amine|Nc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)c2ccccc12|22|292.29800000000006|4.745600000000002|93.88|5|1|0.0|3|3|3|22|0|0.3265283687172554|0.7702650827233903|2.279703576966977|-1.096124089578523|1|0|True|1|1
81259|4-[2-(4-hydroxyphenyl)-4-methylpentan-2-yl]phenol|CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1|20|270.372|4.449900000000004|40.46|2|2|0.3333333333333333|4|2|2|20|0|0.8613253449914566|0.4468001838686802|2.2369792918949347|0.19622900212363|1|0|False|1|1
81268|5-nitro-N-phenylpyridin-2-amine|O=[N+]([O-])c1ccc(Nc2ccccc2)nc1|16|215.212|2.7334000000000005|68.06|4|1|0.0|3|2|2|16|0|0.630945013043815|0.6234532581775114|1.7833732245122125|-1.8975539079278123|1|0|False|1|1
81269|disodium;4-[2-oxo-5-(4-sulfonatophenyl)-1,3-dihydroimidazol-4-yl]benzenesulfonate|O=c1[nH]c(-c2ccc(S(=O)(=O)[O-])cc2)c(-c2ccc(S(=O)(=O)[O-])cc2)[nH]1|26|394.3860000000001|0.8452|163.04999999999998|7|2|0.0|4|3|3|26|0|0.619200830583718|0.605773824624238|3.034042392818601|-0.3691527805585768|1|0|False|1|1
81270|4-[2-oxo-5-(4-sulfophenyl)-1,3-dihydroimidazol-4-yl]benzenesulfonic acid|O=c1[nH]c(-c2ccc(S(=O)(=O)O)cc2)c(-c2ccc(S(=O)(=O)O)cc2)[nH]1|26|396.402|1.5303999999999998|157.39|5|4|0.0|4|3|3|26|0|0.4868912104679513|0.5306285580635925|2.3927938554404857|-0.2886092500648846|1|0|False|1|1
81275|N,N'-diphenyldecanediamide|O=C(CCCCCCCCC(=O)Nc1ccccc1)Nc1ccccc1|26|352.47800000000007|5.384600000000004|58.2|2|2|0.3636363636363636|11|2|2|26|0|0.5330837904681323|0.4074286825142664|1.5352015660718037|-0.5621182447957307|0|0|False|1|1
81279|10-(2,4-dimethylphenyl)-8-N,8-N,1,4-tetramethylphenazin-10-ium-2,8-diamine;chloride|Cc1ccc(-[n+]2c3cc(N(C)C)ccc3nc3c(C)cc(N)c(C)c32)c(C)c1|28|371.50800000000015|4.546580000000003|46.03|3|1|0.25|2|4|4|28|0|0.3194592975687181|0.529390506466441|3.013764587619706|-0.6614097049336216|1|0|False|1|1
81280|10-(2,4-dimethylphenyl)-8-N,8-N,1,4-tetramethylphenazin-10-ium-2,8-diamine|Cc1ccc(-[n+]2c3cc(N(C)C)ccc3nc3c(C)cc(N)c(C)c32)c(C)c1|28|371.50800000000015|4.546580000000003|46.03|3|1|0.25|2|4|4|28|0|0.3194592975687181|0.529390506466441|3.013764587619706|-0.6614097049336216|1|0|False|1|1
81281|4-ethoxy-5-hydroxynaphthalene-2,7-disulfonic acid|CCOc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12|22|348.3540000000001|1.4375|138.20000000000002|6|3|0.1666666666666666|4|2|2|22|0|0.7055017533163586|0.588896555894768|2.4944899354360945|0.0093513427665454|1|0|False|1|1
81282|3-(3-methyl-5-oxo-4H-pyrazol-1-yl)naphthalene-1,5-disulfonic acid|CC1=NN(c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)C(=O)C1|25|384.3910000000001|1.4458|141.41|6|2|0.1428571428571428|3|3|2|25|0|0.7626938085293076|0.6307536257135408|2.7716976196439216|-0.6653355953283041|1|0|False|1|1
81283|1-chloro-3-(4-chlorophenoxy)benzene|Clc1ccc(Oc2cccc(Cl)c2)cc1|15|239.101|4.785700000000003|9.23|1|0|0.0|2|2|2|15|0|0.7317768570467342|0.1851995762885012|1.4091606679989075|-1.212741563336473|1|0|False|1|1
81287|6-chloro-2,2,4-trimethyl-1H-quinoline|CC1=CC(C)(C)Nc2ccc(Cl)cc21|14|207.704|3.947400000000002|12.03|1|1|0.3333333333333333|0|2|1|14|0|0.6795420158305346|0.1448904760160494|2.413825524963393|-0.4186709639125787|1|0|False|1|1
81294|1,2,4-trichloro-5-ethoxybenzene|CCOc1cc(Cl)c(Cl)cc1Cl|12|225.502|4.045500000000001|9.23|1|0|0.25|2|1|1|12|0|0.6902298784211289|0.1291071025329073|1.6966386767924533|-1.3534933424748|1|0|False|1|1
81300|4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid|Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1|30|473.5060000000002|2.14802|175.14|7|4|0.0588235294117647|5|3|3|30|0|0.4044877487269274|0.4459996146159355|2.4949374942766536|-0.62966602864391|1|0|False|1|1
81302|4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid|CCOC(=O)c1cc(C(=O)OCC)c(C(=O)O)cc1C(=O)O|22|310.25800000000004|1.4364|127.20000000000005|6|2|0.2857142857142857|6|1|1|22|0|0.7553355766303353|0.4718977417844921|2.056440598566068|-0.0711384322829954|1|0|False|1|1
81308|5-chloro-1,3,3-trimethyl-2-methylideneindole|C=C1N(C)c2ccc(Cl)cc2C1(C)C|14|207.70399999999995|3.581100000000002|3.24|1|0|0.3333333333333333|0|2|1|14|0|0.6287597778445442|0.1800260967220849|2.5248123944239467|-0.2991125548644929|1|0|False|1|1
81315|4-fluoranthen-3-ylbutanoic acid|O=C(O)CCCc1ccc2c3c(cccc13)-c1ccccc1-2|22|288.346|4.894500000000003|37.3|1|1|0.15|4|4|3|22|0|0.5799576882533419|0.4039908829158795|1.9722767225713724|0.1140850119165318|1|0|False|1|1
81328|N,N-diethyl-5-fluoro-2,4-dinitroaniline|CCN(CC)c1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]|18|257.221|2.4883000000000006|89.52|5|0|0.4|5|1|1|18|0|0.5966763097257386|0.4309108355683889|2.457030483275057|-1.5889379469974336|1|0|False|1|1
81336|1,4-dinitronaphthalene|O=[N+]([O-])c1ccc([N+](=O)[O-])c2ccccc12|16|218.168|2.656200000000001|86.28|4|0|0.0|2|2|2|16|0|0.5722102808006498|0.4854873016237757|1.9420184054182617|-0.8138523719599875|1|0|False|1|1
81340|2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]phenol|CC(C)(C)c1cc(COCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O|33|454.6950000000002|8.004600000000009|49.69|3|2|0.6|4|2|2|33|0|0.4917671321562851|0.650285391116799|2.4539147021075696|-0.0100028034618666|0|0|False|1|1
81342|quinoxaline-2,3-dicarboxylic acid|O=C(O)c1nc2ccccc2nc1C(=O)O|16|218.168|1.0261999999999998|100.38|4|2|0.0|2|2|2|16|0|0.7800845124778054|0.558566025644103|2.0572750487749047|-0.4074104528434374|1|0|False|1|1
81343|4-[(4-aminophenyl)diazenyl]benzoic acid|Nc1ccc(N=Nc2ccc(C(=O)O)cc2)cc1|18|241.25000000000003|3.3824000000000014|88.04|4|2|0.0|3|2|2|18|0|0.637274605058803|0.6512451398071177|2.0843375979376155|-0.3742989863319833|1|0|True|1|1
81344|2,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaen-3-one|O=C1c2ccccc2C2=Nc3cccc4cccc(c34)N12|21|270.291|3.8919000000000015|32.67|2|0|0.0|0|5|3|21|0|0.6096074010448949|0.301676673429337|2.300985555916041|-0.3969178353878809|1|0|True|1|1
81350|(4-methylphenyl)-thiophen-2-ylmethanone|Cc1ccc(C(=O)c2cccs2)cc1|14|202.278|3.2875200000000016|17.07|2|0|0.0833333333333333|2|2|2|14|0|0.6828578592723684|0.2467976635519581|1.6236590472306016|-1.551092680552914|1|0|False|1|1
81352|4-methyl-N,N-di(propan-2-yl)benzamide|Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1|16|219.328|3.2540200000000024|20.31|1|0|0.5|3|1|1|16|0|0.7638214026831519|0.1662022363717382|1.8043495742494304|-1.1149901980062689|1|0|False|1|1
81360|azanium;2-sulfonatobenzoate|O=C([O-])c1ccccc1S(=O)(=O)[O-]|13|200.171|-1.0457999999999998|97.33|5|0|0.0|2|1|1|13|0|0.5673850016632018|0.3203659975911461|3.158305813357244|-0.8488306931675385|1|0|False|1|1
81361|4-bromobenzene-1,3-dicarboxylic acid|O=C(O)c1ccc(Br)c(C(=O)O)c1|13|245.028|1.8455000000000004|74.6|2|2|0.0|2|1|1|13|0|0.8330552961320781|0.2980338642100086|1.756899931004302|-0.3526300278326691|1|0|False|1|1
81362|1-chloro-2,5-dimethoxy-4-nitrobenzene|COc1cc([N+](=O)[O-])c(OC)cc1Cl|14|217.608|2.2654000000000005|61.60000000000001|4|0|0.25|3|1|1|14|0|0.5756059327286206|0.3640311769674013|1.85520116781272|-1.3973886447977504|1|0|False|1|1
81368|2,4-dibromo-1,3,5-trimethylbenzene|Cc1cc(C)c(Br)c(C)c1Br|11|277.987|4.136860000000002|0.0|0|0|0.3333333333333333|0|1|1|11|0|0.6687454488825499|0.1746549823581551|2.3996140725609667|-0.1377257655679908|1|0|False|1|1
81369|1-(4-chlorophenyl)pyrrolidine-2,5-dione|O=C1CCC(=O)N1c1ccc(Cl)cc1|14|209.632|1.9934|37.38|2|0|0.2|1|2|1|14|0|0.6637555547133194|0.193386447844171|1.7769799939761626|-1.3969829296860716|1|0|False|1|1
81379|3-bromo-4,5-dimethoxybenzaldehyde|COc1cc(C=O)cc(Br)c1OC|13|245.072|2.2788000000000004|35.53|3|0|0.2222222222222222|3|1|1|13|0|0.7660682846180933|0.2825816725777013|1.9944353544044304|0.3629289907234693|1|0|False|1|1
81382|4-[hydroxy-(4-hydroxynaphthalen-1-yl)-phenylmethyl]naphthalen-1-ol|Oc1ccc(C(O)(c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc12|30|392.4540000000001|5.688400000000005|60.69|3|3|0.037037037037037|3|5|5|30|0|0.3458314114702669|0.4664046586333824|2.2088954483264622|0.1017628198329366|0|0|False|1|1
81385|4-methyl-3-nitrobenzenesulfonamide|Cc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]|14|216.218|0.5506200000000001|103.3|4|1|0.1428571428571428|2|1|1|14|0|0.5753690833180247|0.383196189425323|1.8929152010767536|-2.233736132630808|1|0|False|1|1
81388|4-(3-methoxy-4-nitrophenyl)morpholine|COc1cc(N2CCOCC2)ccc1[N+](=O)[O-]|17|238.243|1.44|64.84|5|0|0.4545454545454545|3|2|1|17|0|0.5885500390500816|0.3834340197561707|1.960402158763632|-1.8282168767492648|1|0|False|1|1
81394|(4-bromophenyl)-cyclopropylmethanone|O=C(c1ccc(Br)cc1)C1CC1|12|225.085|3.041800000000001|17.07|1|0|0.3|2|2|1|12|0|0.7066707585917157|0.1488307625611729|1.613873029939306|-0.781340067375675|1|0|False|1|1
81399|4-(4-sulfanylphenyl)benzenethiol|Sc1ccc(-c2ccc(S)cc2)cc1|14|218.346|3.931000000000001|0.0|2|2|0.0|1|2|2|14|0|0.6656964561721694|0.3887570391597971|2.082027623280446|-0.3098811637406499|1|0|False|1|1
81401|4-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]aniline|Nc1ccc(OCCOCCOc2ccc(N)cc2)cc1|21|288.347|2.325400000000001|79.73|5|2|0.25|8|2|2|21|0|0.5754034006053607|0.7448860444392927|1.824384099462412|-0.4943328632491333|1|0|True|1|1
81402|9H-fluorene-4-carboxylic acid|O=C(O)c1cccc2c1-c1ccccc1C2|16|210.232|2.9560000000000013|37.3|1|1|0.0714285714285714|1|3|2|16|0|0.6700505668120277|0.2749388732414889|1.9031936258500048|0.2912369516028938|1|0|False|1|1
81403|5-benzylquinolin-8-ol|Oc1ccc(Cc2ccccc2)c2cccnc12|18|235.28600000000003|3.531200000000003|33.120000000000005|2|1|0.0625|2|3|3|18|0|0.7366986340897392|0.3888112172421051|1.8146908976900296|-0.1499661448704666|1|0|False|1|1
81406|2-piperazin-1-yl-N-(pyridin-2-ylmethyl)ethanamine|c1ccc(CNCCN2CCNCC2)nc1|16|220.32|0.0764000000000009|40.19|4|2|0.5833333333333334|5|2|1|16|0|0.689368270110952|0.4123809105654504|2.0941619368867936|-2.096512369261069|1|0|False|1|1
81407|2,2-diethoxy-N-(pyridin-2-ylmethyl)ethanamine|CCOC(CNCc1ccccn1)OCC|16|224.304|1.5703|43.38|4|1|0.5833333333333334|8|1|1|16|0|0.6806735411896628|0.4192765440584308|2.312239110799837|-1.4382961682388122|1|0|False|1|1
81409|7-nitro-1H-indole-2-carboxylic acid|O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1|15|206.157|1.7742999999999998|96.23|3|2|0.0|2|2|2|15|0|0.5775972711623132|0.4859538753840879|2.245535745445567|-1.0865702231366334|1|0|False|1|1
81411|4-[(4-aminophenyl)disulfanyl]aniline;dihydrochloride|Nc1ccc(SSc2ccc(N)cc2)cc1|16|248.37600000000003|3.650400000000001|52.04|4|2|0.0|3|2|2|16|0|0.6427943596163797|0.6267340405473311|2.238495638313964|-0.187590770996925|1|0|False|1|1
81421|N-(2-hydroxyethyl)-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)N(CCO)CCCO)cc1|18|273.3539999999999|0.3604199999999998|77.84|4|2|0.5|7|1|1|18|0|0.7517328687842728|0.4984590690644015|2.005329083762716|-1.4933603805096558|1|0|False|1|1
81424|disodium;8-aminonaphthalene-1,6-disulfonate|Nc1cc(S(=O)(=O)[O-])cc2cccc(S(=O)(=O)[O-])c12|19|301.3010000000001|0.2302000000000002|140.42|7|1|0.0|2|2|2|19|0|0.6178068250884843|0.4623163063625302|3.288430174293749|-0.6643280676610105|1|0|False|1|1
81427|2,6-dibromo-4-methylaniline|Cc1cc(Br)c(N)c(Br)c1|10|264.948|3.102220000000001|26.02|1|1|0.1428571428571428|0|1|1|10|0|0.7163781042258875|0.1810951975891845|2.201507236498|-0.66246825805356|1|0|False|1|1
81428|4-bromophthalic acid|O=C(O)c1ccc(Br)cc1C(=O)O|13|245.028|1.8455|74.6|2|2|0.0|2|1|1|13|0|0.8330552961320781|0.2980338642100086|1.7036818314567892|-0.4873450786422922|1|0|False|1|1
81432|3,4,5-triethoxybenzoic acid|CCOc1cc(C(=O)O)cc(OCC)c1OCC|18|254.28199999999995|2.5809000000000006|64.99000000000001|4|1|0.4615384615384615|7|1|1|18|0|0.8097313501808543|0.4967086730056486|1.8514191936528253|-0.1790403638441611|1|0|False|1|1
81439|N-(4-methylphenyl)sulfonylbenzamide|Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1|19|275.329|2.11372|63.24|3|1|0.0714285714285714|3|2|2|19|0|0.932805045789208|0.5628094824192857|1.5202390741486091|-1.1954799092753057|1|0|False|1|1
81443|2,4,6-trichloro-3,5-dimethylphenol|Cc1c(Cl)c(C)c(Cl)c(O)c1Cl|12|225.502|3.9692400000000014|20.23|1|1|0.25|0|1|1|12|0|0.7082548396897649|0.1650080037651851|2.5125307921770688|0.4445073979105249|1|0|False|1|1
81450|2-acetamido-5-aminobenzenesulfonic acid|CC(=O)Nc1ccc(N)cc1S(=O)(=O)O|15|230.245|0.4739|109.49|4|3|0.125|2|1|1|15|0|0.5051527174718754|0.3513521070328194|2.046211225312792|-0.9827695683193|1|0|False|1|1
81451|3-amino-4-methoxybenzenesulfonamide|COc1ccc(S(N)(=O)=O)cc1N|13|202.235|-0.0752|95.41|4|2|0.1428571428571428|2|1|1|13|0|0.6557396740933482|0.3829133878869829|1.847510790732807|-1.168909934397785|1|0|False|1|1
81452|5-chloro-4-methyl-2-nitrobenzenesulfonic acid|Cc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1Cl|15|251.647|1.80332|97.51|4|1|0.1428571428571428|2|1|1|15|0|0.4909650439800274|0.4126862205693014|2.24708939410756|-1.550513430248787|1|0|False|1|1
81457|8-bromo-7H-purin-6-amine|Nc1ncnc2nc(Br)[nH]c12|11|214.026|0.6976|80.47999999999999|4|2|0.0|0|2|2|11|0|0.6320820885499024|0.5056335826426344|3.028225150193012|-0.4907211729903091|1|0|False|1|1
81459|N-(2,4-dichlorophenyl)acetamide|CC(=O)Nc1ccc(Cl)cc1Cl|12|204.056|2.9518000000000004|29.1|1|1|0.125|1|1|1|12|0|0.7479286863498645|0.1818465450723042|1.5180449267924525|-1.986402796882984|1|0|False|1|1
81471|4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)naphthalene-2-carboxamide|O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O|34|492.3220000000002|6.689500000000003|122.7|5|4|0.0|4|5|5|34|0|0.2091133783741859|0.449371482080136|2.752559205032057|-1.2242522672640912|0|1|True|1|1
81473|1,4-bis(ethylamino)anthracene-9,10-dione|CCNc1ccc(NCC)c2c1C(=O)c1ccccc1C2=O|22|294.35400000000004|3.325600000000001|58.2|4|2|0.2222222222222222|4|3|2|22|0|0.7746894757941399|0.7107044903048755|2.174168022199164|-0.1063948478973545|1|0|True|1|1
81481|tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-amine|NC1c2ccccc2CCc2ccccc21|16|209.292|2.8333000000000013|26.02|1|1|0.2|0|3|2|16|0|0.7090603433804912|0.2411407632084029|2.0137821905692803|0.114291710671275|1|0|False|1|1
81482|benzyl-tris(2-hydroxyethyl)azanium;chloride|OCC[N+](CCO)(CCO)Cc1ccccc1|17|240.323|-0.0197000000000002|60.69|3|3|0.5384615384615384|8|1|1|17|0|0.5597110509132076|0.3516170822322577|2.7028704279944016|0.2107810903814059|1|0|False|1|1
81483|benzyl-tris(2-hydroxyethyl)azanium|OCC[N+](CCO)(CCO)Cc1ccccc1|17|240.323|-0.0197000000000002|60.69|3|3|0.5384615384615384|8|1|1|17|0|0.5597110509132076|0.3516170822322577|2.7028704279944016|0.2107810903814059|1|0|False|1|1
81488|N-(3-chloro-4-methylphenyl)butanamide|CCCC(=O)Nc1ccc(C)c(Cl)c1|14|211.692|3.387020000000001|29.1|1|1|0.3636363636363636|3|1|1|14|0|0.8161157665900998|0.2132032065342039|1.5313518407528672|-2.0332034151423435|1|0|False|1|1
81493|N,N'-bis(3-methylphenyl)ethane-1,2-diamine|Cc1cccc(NCCNc2cccc(C)c2)c1|18|240.35|3.827440000000002|24.06|2|2|0.25|5|2|2|18|0|0.7761482341184197|0.3904900282985822|1.705027852027419|-1.024132342252939|1|0|False|1|1
81494|5-bromo-1,3-dimethylpyrimidine-2,4-dione|Cn1cc(Br)c(=O)n(C)c1=O|11|219.038|-0.1534999999999999|44.0|4|0|0.3333333333333333|0|1|1|11|0|0.608387549515913|0.2654026984583778|2.5743327538796485|-0.9033198776808908|1|0|False|1|1
81499|2,3,5-trichloro-6-(trichloromethyl)pyridine|Clc1cc(Cl)c(C(Cl)(Cl)Cl)nc1Cl|13|299.799|4.8685|12.89|1|0|0.1666666666666666|0|1|1|13|0|0.4918719738733502|0.1359589906046354|3.049603386372463|-0.7919537276872384|1|0|False|1|1
81501|N-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine|c1ccc(CNC2=NCCCCC2)cc1|15|202.301|2.7487000000000013|24.39|2|1|0.4615384615384615|2|2|1|15|0|0.783168098454522|0.224163349561758|2.0560069649577635|-0.6772136748239467|1|0|False|1|1
81508|3,5-diamino-4-chlorobenzenesulfonic acid|Nc1cc(S(=O)(=O)O)cc(N)c1Cl|13|222.653|0.7511000000000001|106.41|4|3|0.0|1|1|1|13|0|0.4802678259407016|0.328777909283976|2.4731754143444906|-0.4531020942753614|1|0|False|1|1
81528|N,N-dimethyl-4-(pyridin-2-yldiazenyl)aniline|CN(C)c1ccc(N=Nc2ccccn2)cc1|17|226.283|3.563000000000001|40.85|4|0|0.1538461538461538|3|2|2|17|0|0.7506094620234086|0.4764674297361345|2.35524742956426|-1.3442501695240534|1|0|True|1|1
81532|2-(methylamino)naphthalene-1-sulfonic acid|CNc1ccc2ccccc2c1S(=O)(=O)O|16|237.28|2.1282|66.4|3|2|0.0909090909090909|2|2|2|16|0|0.7851174822833396|0.5100844843842678|2.035977146677004|-0.3881565780336188|1|0|False|1|1
81533|2,3,6,7-tetrachlorobiphenylene|Clc1cc2c(cc1Cl)-c1cc(Cl)c(Cl)cc1-2|16|289.97600000000006|5.947600000000001|0.0|0|0|0.0|0|3|2|16|0|0.4797534230191861|0.2494305935362209|1.8422732355208653|-0.27343994207|0|0|False|1|1
81534|5-(4-methylphenyl)-2-[4-[5-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazole|Cc1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccc(C)cc5)o4)cc3)o2)cc1|30|392.45800000000014|6.947440000000006|52.06|4|0|0.0769230769230769|4|5|5|30|0|0.3320594084804755|0.5003937504912014|2.06677954616402|-0.54735399414004|0|0|False|1|1
81543|1-[1,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene|COc1ccc(C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1|26|346.4260000000001|5.301300000000005|27.69|3|0|0.1304347826086956|6|3|3|26|0|0.566823436981215|0.5074011758153545|1.6821183433997398|-0.1253135784556499|0|0|False|1|1
81546|1-pentyl-4-phenylbenzene|CCCCCc1ccc(-c2ccccc2)cc1|17|224.347|5.086300000000004|0.0|0|0|0.2941176470588235|5|2|2|17|0|0.6207246911804059|0.3050858677234778|1.3105127356867108|-0.0931318333712529|0|0|False|1|1
81547|benzotriazolo[2,1-a]benzotriazol-5-ium-6-ide|c1ccc2c(c1)nn1c3ccccc3[n-][n+]21|16|208.224|1.1833999999999996|35.5|2|0|0.0|0|4|4|16|0|0.406729531486276|0.2477903507489578|3.6727273215021774|-0.4569066135050063|1|0|False|1|1
81548|6H-benzotriazolo[2,1-a]benzotriazol-5-ium|c1ccc2c(c1)nn1c3ccccc3[nH][n+]21|16|209.23200000000003|1.5542999999999991|37.190000000000005|2|1|0.0|0|4|4|16|0|0.4382832731758069|0.3015503812478605|3.093894629194485|-0.4767443285972687|1|0|False|1|1
81556|2,6-dichloro-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine|Clc1nc(N2CCCCC2)c2nc(Cl)nc(N3CCCCC3)c2n1|24|367.2840000000002|3.707200000000003|58.040000000000006|6|0|0.625|2|4|2|24|0|0.7546321528206121|0.5383516118937025|2.5228403122279666|-0.6525156716283749|1|0|False|1|1
81557|2,5-diaminobenzene-1,4-disulfonic acid|Nc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O|16|268.272|-0.6555999999999997|160.77999999999997|6|4|0.0|2|1|1|16|0|0.4058117256501891|0.2340294964646439|2.5057469368867924|-0.1589516190886062|0|0|False|1|1
81565|N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide|Cc1ccc(S(=O)(=O)N(CCO)CCO)cc1|17|259.32699999999994|-0.02968|77.84|4|2|0.4545454545454545|6|1|1|17|0|0.7518307579962231|0.4875168783893118|1.9583501938806904|-1.4622983662832827|1|0|False|1|1
81568|2-(4-methylphenyl)benzoic acid|Cc1ccc(-c2ccccc2C(=O)O)cc1|16|212.248|3.3602200000000018|37.3|1|1|0.0714285714285714|2|2|2|16|0|0.828281262619544|0.2966033781210878|1.3659146291944868|-0.4817734183117875|1|0|False|1|1
81577|4-bromo-2-methyl-1-nitrobenzene|Cc1cc(Br)ccc1[N+](=O)[O-]|11|216.034|2.665720000000001|43.14|2|0|0.1428571428571428|1|1|1|11|0|0.5344682425267668|0.2036347255608545|1.8315143946526664|-1.8028958762454368|1|0|False|1|1
81581|N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]acetamide|CC(=O)NCC1(c2ccccc2)CCN(Cc2ccccc2)CC1|24|322.45200000000006|3.3565000000000023|32.34|2|1|0.3809523809523809|5|3|2|24|0|0.9153422235905516|0.4499925894892121|2.001916320473536|-0.8178243089299624|1|0|False|1|1
81582|1-benzyl-4-pyrrolidin-1-ylpiperidine-4-carboxamide|NC(=O)C1(N2CCCC2)CCN(Cc2ccccc2)CC1|21|287.4070000000001|1.6022999999999998|49.57000000000001|3|1|0.5882352941176471|4|3|1|21|0|0.9149379481990948|0.4010938105000266|2.1988476557411225|-0.8178193967585999|1|0|False|1|1
81585|5-amino-3-(cyanomethyl)-1-phenylpyrazole-4-carbonitrile|N#CCc1nn(-c2ccccc2)c(N)c1C#N|17|223.239|1.3922599999999998|91.42|5|1|0.0833333333333333|2|2|2|17|0|0.8322481699147292|0.5878990365659067|2.466891581840557|-1.8585931446199293|1|0|False|1|1
81587|disodium;3,6-dihydroxynaphthalene-2,7-disulfonate|O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(O)cc2cc1O|20|318.28400000000005|0.0592000000000003|154.86|8|2|0.0|2|2|2|20|0|0.7361661137147303|0.3988100479773059|3.4678323634387747|-0.0108686054395249|1|0|False|1|1
81588|3,6-dihydroxynaphthalene-2,7-disulfonic acid|O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(O)cc2cc1O|20|320.3|0.7444|149.2|6|4|0.0|2|2|2|20|0|0.5918693777282407|0.3734360544528246|2.6275192543065646|0.100805800710775|1|0|False|1|1
81590|[2,3,5,6-tetrachloro-4-(hydroxymethyl)phenyl]methanol|OCc1c(Cl)c(Cl)c(CO)c(Cl)c1Cl|14|275.946|3.2848|40.46|2|2|0.25|2|1|1|14|0|0.8135254173484835|0.277984024785617|2.855330115042497|0.2417287968138642|1|0|False|1|1
81593|1,1-dimethyl-3-(4-nitrophenyl)urea|CN(C)C(=O)Nc1ccc([N+](=O)[O-])cc1|15|209.205|1.6883|75.48|3|1|0.2222222222222222|2|1|1|15|0|0.594393043937908|0.3468488326781975|1.785748118803916|-1.9825407079165205|1|0|False|1|1
81594|1,1-dimethyl-3-(3-nitrophenyl)urea|CN(C)C(=O)Nc1cccc([N+](=O)[O-])c1|15|209.205|1.6883|75.48|3|1|0.2222222222222222|2|1|1|15|0|0.594393043937908|0.3468488326781975|1.8591050418808408|-2.1716617373587868|1|0|False|1|1
81597|11-phenoxyundecanoic acid|O=C(O)CCCCCCCCCCOc1ccccc1|20|278.39199999999994|4.660900000000004|46.53|2|1|0.5882352941176471|12|1|1|20|0|0.5654947319052123|0.2494970993587495|1.614237280802577|-0.1067217660525349|1|0|False|1|1
81598|3-(2-chlorophenoxy)propanoic acid|O=C(O)CCOc1ccccc1Cl|13|200.621|2.1935|46.53|2|1|0.2222222222222222|4|1|1|13|0|0.8106601583173276|0.2965758774395908|1.5615397500088264|-0.9812522896592076|1|0|False|1|1
81599|3-(3-chlorophenoxy)propanoic acid|O=C(O)CCOc1cccc(Cl)c1|13|200.621|2.1935|46.53|2|1|0.2222222222222222|4|1|1|13|0|0.8106601583173276|0.2965758774395908|1.5985012884703664|-1.212868721473077|1|0|False|1|1
81611|1-(2-hydroxy-3,5-diiodophenyl)ethanone|CC(=O)c1cc(I)cc(I)c1O|12|387.942|2.8040000000000007|37.3|2|1|0.125|1|1|1|12|0|0.5939642929162608|0.2785395291843032|2.5647693529711137|-0.3790228731289581|1|0|False|1|1
81614|2-[2,3-bis[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;triiodide|C[N+](C)(C)CCOc1cccc(OCC[N+](C)(C)C)c1OCC[N+](C)(C)C|27|384.5850000000002|1.941600000000001|27.69|3|0|0.7142857142857143|12|1|1|27|0|0.5156747818712502|0.2452367301895164|2.9203530909989865|0.143802554759237|1|0|False|1|1
81615|2-[2,3-bis[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium|C[N+](C)(C)CCOc1cccc(OCC[N+](C)(C)C)c1OCC[N+](C)(C)C|27|384.5850000000002|1.941600000000001|27.69|3|0|0.7142857142857143|12|1|1|27|0|0.5156747818712502|0.2452367301895164|2.9203530909989865|0.143802554759237|1|0|False|1|1
81622|1-chloro-4-ethylsulfonylbenzene|CCS(=O)(=O)c1ccc(Cl)cc1|12|204.678|2.1336000000000004|34.14|2|0|0.25|2|1|1|12|0|0.7398837356679024|0.2023632283390004|1.5893872344847608|-2.132931945466733|1|0|False|1|1
81626|4-amino-5-chloro-2-methoxybenzoic acid|COc1cc(N)c(Cl)cc1C(=O)O|13|201.609|1.629|72.55|3|2|0.125|2|1|1|13|0|0.7137244574525032|0.3477713511749237|1.9093012884703635|-0.5379274018540692|1|0|False|1|1
81638|2-(2-chloroacetyl)isoindole-1,3-dione|O=C(CCl)N1C(=O)c2ccccc2C1=O|15|223.615|1.048|54.45|3|0|0.1|1|2|1|15|0|0.5282513360499199|0.2596106301272942|2.172174769835811|-0.6417362843231998|1|0|False|1|1
81640|N-(benzenesulfonyl)-4-[4-(benzenesulfonylsulfamoyl)phenoxy]benzenesulfonamide|O=S(=O)(NS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1|39|608.6970000000002|2.813300000000001|169.85|9|2|0.0|10|4|4|39|0|0.2748015943565133|0.3249241737666062|2.103125852729536|-0.4071447021875639|0|0|False|1|1
81641|N-(benzenesulfonyl)-4-[4-(benzenesulfonylsulfamoyl)phenyl]benzenesulfonamide|O=S(=O)(NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1|38|592.6980000000002|2.6880000000000006|160.61999999999998|8|2|0.0|9|4|4|38|0|0.2999524267772143|0.4313172884905173|1.986283143381144|-0.3880472705914736|0|0|False|1|1
81647|2,6-dicyclohexyl-4-methylphenol|Cc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1|20|272.432|5.796020000000006|20.23|1|1|0.6842105263157895|2|3|1|20|0|0.7214319546553756|0.1944658411200122|2.209617121651384|0.2313548686796849|0|0|False|1|1
81651|10-methylbenzo[c]acridine|Cc1ccc2cc3ccc4ccccc4c3nc2c1|19|243.309|4.849620000000003|12.89|1|0|0.0555555555555555|0|4|4|19|0|0.3176072102873962|0.1765212575307966|1.839379438030012|-0.798041888610526|1|0|False|1|1
81652|N-[(4-bromophenyl)diazenyl]-N-methylmethanamine|CN(C)N=Nc1ccc(Br)cc1|12|228.093|3.009400000000001|27.96|2|0|0.25|2|1|1|12|0|0.5643618033023851|0.1993148673222779|2.483654848121125|-1.2252538445620746|1|0|True|1|1
81660|2,3-bis(4-methoxyphenyl)quinoxaline|COc1ccc(-c2nc3ccccc3nc2-c2ccc(OC)cc2)cc1|26|342.3980000000001|4.981000000000004|44.24000000000001|4|0|0.0909090909090909|4|4|4|26|0|0.5244770007349016|0.5660197601014272|1.708902756620848|-0.4533669749956115|1|0|False|1|1
81665|2-(2-chloroethylsulfanyl)ethyl-bis(2-hydroxyethyl)sulfanium;2,4,6-trinitrobenzenesulfonate|O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1|19|292.161|0.3152999999999999|186.62|9|0|0.0|4|1|1|19|0|0.426940700170891|0.2058062084480011|2.9591220204475945|-0.879090065555|0|0|False|1|1
81674|N-benzyl-N-(pyridine-3-carbonyl)pyridine-3-carboxamide|O=C(c1cccnc1)N(Cc1ccccc1)C(=O)c1cccnc1|24|317.348|2.9594000000000014|63.16|4|0|0.0526315789473684|4|3|3|24|0|0.6940651113539786|0.6705451449469052|2.0786240127812263|-0.7383865496923332|1|0|False|1|1
81675|1-benzyl-N-(2-nitrophenyl)piperidin-4-amine|O=[N+]([O-])c1ccccc1NC1CCN(Cc2ccccc2)CC1|23|311.38500000000005|3.671300000000002|58.41|4|1|0.3333333333333333|5|3|2|23|0|0.6758847313153753|0.7337584112130096|1.8206107259015027|-1.640797537103435|1|0|False|1|1
81685|(2S,3R,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol|Nc1ccccc1OC1OC(CO)C(O)C(O)C1O|19|271.269|-1.5525000000000009|125.40000000000002|7|5|0.5|3|2|1|19|10|0.4211993891013023|0.1846381512473191|3.399233515061634|1.7621207065306843|0|0|False|1|1
81690|2-(hydroxymethyl)-2-[(2-methoxyphenoxy)methyl]propane-1,3-diol|COc1ccccc1OCC(CO)(CO)CO|17|242.271|0.0373|79.15|5|3|0.5|7|1|1|17|0|0.6287701208060625|0.4489402137060442|2.2551916227570867|-0.1535157309656235|1|0|False|1|1
81694|6-(3-methyl-5-oxo-4H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid|CC1=NN(c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)C(=O)C1|25|384.3910000000001|1.4458000000000002|141.41|6|2|0.1428571428571428|3|3|2|25|0|0.7626938085293076|0.6307536257135409|2.7495065748678016|-0.864070920505164|1|0|False|1|1
81701|1-[ethyl(propan-2-yloxy)phosphoryl]oxy-4-nitrobenzene|CCP(=O)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C|18|273.225|3.611600000000003|78.67|5|0|0.4545454545454545|6|1|1|18|2|0.4490905000704985|0.4499274815908117|2.9498117661420427|-0.7679733431756833|1|0|False|1|1
81702|1-nitro-4-[propan-2-yl(propan-2-yloxy)phosphoryl]oxybenzene|CC(C)OP(=O)(Oc1ccc([N+](=O)[O-])cc1)C(C)C|19|287.25200000000007|4.000100000000003|78.67|5|0|0.5|6|1|1|19|2|0.4485913926426955|0.4573963127695736|3.0005824759823376|-0.7538515608220157|1|0|False|1|1
81703|1-di(propan-2-yl)phosphoryloxy-4-nitrobenzene|CC(C)P(=O)(Oc1ccc([N+](=O)[O-])cc1)C(C)C|18|271.25300000000004|4.068500000000003|69.44|4|0|0.5|5|1|1|18|0|0.4595594499283062|0.4283553826689515|2.6928304832750563|-0.5891465590760167|1|0|False|1|1
81706|N-[(2-chlorophenyl)methyl]-1-cyclohexylmethanamine;dihydrochloride|Clc1ccccc1CNCC1CCCCC1|16|237.77399999999992|4.009900000000003|12.03|1|1|0.5714285714285714|4|2|1|16|0|0.8345665441115776|0.1906210018369156|1.7409098501437494|-1.1427303682740562|1|0|False|1|1
81707|N-[(2-chlorophenyl)methyl]-1-cyclohexylmethanamine|Clc1ccccc1CNCC1CCCCC1|16|237.77399999999992|4.009900000000003|12.03|1|1|0.5714285714285714|4|2|1|16|0|0.8345665441115776|0.1906210018369156|1.7409098501437494|-1.1427303682740562|1|0|False|1|1
81708|1-N,4-N-bis[(2-chlorophenyl)methyl]cyclohexane-1,4-dicarboxamide;dihydrochloride|O=C(NCc1ccccc1Cl)C1CCC(C(=O)NCc2ccccc2Cl)CC1|28|419.3520000000001|4.732400000000004|58.2|2|2|0.3636363636363636|6|3|2|28|0|0.7112790767205193|0.5773089055584808|1.96803485235497|-1.0470416995080143|1|0|False|1|1
81709|1-N,4-N-bis[(2-chlorophenyl)methyl]cyclohexane-1,4-dicarboxamide|O=C(NCc1ccccc1Cl)C1CCC(C(=O)NCc2ccccc2Cl)CC1|28|419.3520000000001|4.732400000000004|58.2|2|2|0.3636363636363636|6|3|2|28|0|0.7112790767205193|0.5773089055584808|1.96803485235497|-1.0470416995080143|1|0|False|1|1
81710|1-(1-benzylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]methanamine;dihydrochloride|Clc1ccc(CNCC2CCN(Cc3ccccc3)CC2)cc1|23|328.88700000000006|4.341800000000004|15.27|2|1|0.4|6|3|2|23|0|0.8481175145433788|0.3877319677563196|1.7228829856435173|-1.2978494129787392|1|0|False|1|1
81711|1-(1-benzylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]methanamine|Clc1ccc(CNCC2CCN(Cc3ccccc3)CC2)cc1|23|328.88700000000006|4.341800000000004|15.27|2|1|0.4|6|3|2|23|0|0.8481175145433788|0.3877319677563196|1.7228829856435173|-1.2978494129787392|1|0|False|1|1
81717|1-(4-bromophenyl)pentan-1-one|CCCCC(=O)c1ccc(Br)cc1|13|241.128|3.8220000000000014|17.07|1|0|0.3636363636363636|4|1|1|13|0|0.7320381485047561|0.1730259284844682|1.5582666730857468|-0.5285693626825232|1|0|False|1|1
81718|2,9-dimethyl-1,10-phenanthroline;hydrochloride|Cc1ccc2ccc3ccc(C)nc3c2n1|16|208.264|3.399840000000002|25.78|2|0|0.1428571428571428|0|3|3|16|0|0.5290239357548239|0.2666496975083876|2.007975900097497|-0.6076956182447125|1|0|False|1|1
81732|(2S)-2-amino-5-(4-nitroanilino)-5-oxopentanoic acid|NC(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O|19|267.241|0.7253999999999994|135.56|5|3|0.2727272727272727|6|1|1|19|2|0.5130044545298578|0.4202692717379347|2.287298620778717|-0.7984917926107106|1|0|False|1|1
81745|2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethanol|CCCCCCCCCc1ccc(OCCOCCOCCOCCO)cc1|28|396.5680000000002|4.400600000000004|57.150000000000006|5|1|0.7391304347826086|20|1|1|28|0|0.3311143740350611|0.4319772713746772|2.159258764174858|-0.1093556857364035|1|0|False|1|1
81749|2,3-dioxo-1H-indole-5-sulfonic acid|O=C1Nc2ccc(S(=O)(=O)O)cc2C1=O|15|227.197|0.0681|100.54|4|2|0.0|1|2|1|15|0|0.5218522107805863|0.3635640449776567|2.293479657265456|-0.3209119970809866|1|0|False|1|1
81752|5-benzylpyrimidine-2,4-diamine|Nc1ncc(Cc2ccccc2)c(N)n1|15|200.245|1.2318|77.82|4|2|0.0909090909090909|2|2|2|15|0|0.7639109421804775|0.5662020070045204|1.9324969828468497|-0.3143301852251866|1|0|False|1|1
81778|1-chloro-4-(dimethoxyphosphorylsulfanylmethylsulfanyl)benzene|COP(=O)(OC)SCSc1ccc(Cl)cc1|16|298.753|4.5237000000000025|35.53|5|0|0.3333333333333333|6|1|1|16|0|0.4380670096732273|0.3980875286113695|2.9609883354881923|-0.7022120926692376|1|0|False|1|1
81789|1-(2,5-dihydroxyphenyl)nonan-1-one|CCCCCCCCC(=O)c1cc(O)ccc1O|18|250.338|4.031100000000005|57.53|3|2|0.5333333333333333|8|1|1|18|0|0.4158027508671521|0.4121126862876879|1.9608628106072992|0.6365625723432333|1|0|False|1|1
81794|N-hydroxy-N-phenylbenzenesulfonamide|O=S(=O)(c1ccccc1)N(O)c1ccccc1|17|249.291|2.271100000000001|57.61|3|1|0.0|3|2|2|17|0|0.848833629424022|0.5393267871346784|1.9535656203020928|-0.8743465372244116|1|0|False|1|1
81799|1-benzylsulfanyl-2,4-dinitrobenzene|O=[N+]([O-])c1ccc(SCc2ccccc2)c([N+](=O)[O-])c1|20|290.3|3.795300000000002|86.28|5|0|0.0769230769230769|5|2|2|20|0|0.4746592884877584|0.638922118765135|1.9529026085782508|-1.70101379170655|1|0|False|1|1
81807|N,N,2-trimethyl-4-[(2-methyl-1-oxidopyridin-1-ium-4-yl)diazenyl]aniline|Cc1cc(N=Nc2cc[n+]([O-])c(C)c2)ccc1N(C)C|20|270.336|3.4182400000000017|54.9|4|0|0.2666666666666666|3|2|2|20|0|0.4872443045633969|0.537376080833596|3.0653770541326963|-0.92204011080271|1|0|True|1|1
81808|N,N,3-trimethyl-4-[(2-methyl-1-oxidopyridin-1-ium-4-yl)diazenyl]aniline|Cc1cc(N(C)C)ccc1N=Nc1cc[n+]([O-])c(C)c1|20|270.336|3.4182400000000017|54.9|4|0|0.2666666666666666|3|2|2|20|0|0.4872443045633969|0.537376080833596|3.0099546765103176|-1.0990690164685102|1|0|True|1|1
81809|N,N-diethyl-4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]aniline|CCN(CC)c1ccc(N=Nc2cc[n+]([O-])cc2)cc1|20|270.336|3.5816000000000017|54.9|4|0|0.2666666666666666|5|2|2|20|0|0.4734400294675004|0.5809901778992398|2.7714032447841497|-1.238940952910845|1|0|True|1|1
81814|5-bromo-2,4-dihydroxybenzoic acid|O=C(O)c1cc(Br)c(O)cc1O|12|233.017|1.5585|77.76|3|3|0.0|1|1|1|12|0|0.6871993776694714|0.302685995516593|2.195885482003371|0.4696336604369334|1|0|False|1|1
81821|1-(1,1-dimethyl-2,3,5,6,7,8-hexahydrocyclopenta[b]naphthalen-4-yl)ethanone|CC(=O)c1c2c(cc3c1CCC3(C)C)CCCC2|18|242.36199999999988|3.991800000000003|17.07|1|0|0.5882352941176471|1|3|1|18|0|0.6804414259791421|0.1419215056039086|2.703047118299608|0.7314430543670889|1|0|False|1|1
81839|2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid|O=C(O)CN(CC(=O)O)Cc1ccccc1O|17|239.227|0.3633999999999995|98.07|4|3|0.2727272727272727|6|1|1|17|0|0.6628029769292224|0.426177180794673|2.0335588895328645|-0.4211039633766706|1|0|True|1|1
81841|1-phenoxy-3-(3-phenoxyphenyl)sulfanylbenzene|c1ccc(Oc2cccc(Sc3cccc(Oc4ccccc4)c3)c2)cc1|27|370.473|7.422400000000004|18.46|3|0|0.0|6|4|4|27|0|0.3516320871698208|0.4124921700229516|1.750852906929243|-0.502648216392337|0|0|False|1|1
81842|1-phenoxy-3-(3-phenylsulfanylphenyl)sulfanylbenzene|c1ccc(Oc2cccc(Sc3cccc(Sc4ccccc4)c3)c2)cc1|27|386.54100000000005|7.781300000000005|9.23|3|0|0.0|6|4|4|27|0|0.334670624581885|0.3522533207494639|1.97634796279386|-0.5379637734195961|0|0|False|1|1
81843|1-phenoxy-3-phenylsulfanylbenzene|c1ccc(Oc2cccc(Sc3ccccc3)c2)cc1|20|278.376|5.630100000000003|9.23|2|0|0.0|4|3|3|20|0|0.6113270895345878|0.2898066036497423|1.6647611800068225|-0.7681737899986549|0|0|False|1|1
81845|1,3,5-triisocyanato-2-methylbenzene|Cc1c(N=C=O)cc(N=C=O)cc1N=C=O|16|215.168|1.89692|88.28999999999999|6|0|0.1|3|1|1|16|0|0.5692003538024558|0.354355451906199|3.86652050332036|-0.4116755843948|1|0|False|1|1
81846|21-oxa-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18-nonaen-20-one|O=c1oc2c([nH]c3ccc4ccccc4c32)c2ccccc12|22|285.302|4.580700000000002|46.0|2|1|0.0|0|5|5|22|0|0.4523907956978977|0.2912297414235812|2.238867972571372|0.2454078557321636|1|0|False|1|1
81847|1,4-bis(2-chloropropan-2-yl)benzene|CC(C)(Cl)c1ccc(C(C)(C)Cl)cc1|14|231.166|4.634400000000004|0.0|0|0|0.5|2|1|1|14|0|0.6504665818884112|0.1862992141452243|2.5494750665087924|-0.0691929571713499|1|0|False|1|1
81857|1-[3-(2-oxoazepane-1-carbonyl)benzoyl]azepan-2-one|O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1|26|356.42200000000025|2.7722000000000016|74.76|4|0|0.5|2|3|1|26|0|0.7638323035071962|0.3994328519231115|2.244788325222496|-0.6542492907652344|1|0|False|1|1
81859|2-methyl-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]prop-2-enamide|C=C(C)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1|21|346.60100000000006|3.3893000000000013|61.77|3|1|0.1538461538461538|2|2|1|21|0|0.8344032478997924|0.4001379987463814|2.8459837303222777|-0.754056820463086|1|0|True|1|1
81866|3-(hydrazinesulfonyl)benzoic acid|NNS(=O)(=O)c1cccc(C(=O)O)c1|14|216.218|-0.4631999999999998|109.49|4|3|0.0|3|1|1|14|0|0.4673992446693721|0.3661449950723693|1.9930714380829908|-1.3463776614217429|1|0|False|1|1
81867|2-(4-chlorophenyl)isoindole-1,3-dione|O=C1c2ccccc2C(=O)N1c1ccc(Cl)cc1|18|257.676|3.140600000000002|37.38|2|0|0.0|1|3|2|18|0|0.736241100914211|0.2908875596898542|1.5825529825530005|-1.2583447025021668|1|0|False|1|1
81869|1-[2,2-dichloro-1-(4-methoxyphenyl)ethyl]-4-methoxybenzene|COc1ccc(C(c2ccc(OC)cc2)C(Cl)Cl)cc1|20|311.208|4.639400000000004|18.46|2|0|0.25|5|2|2|20|0|0.749010492192105|0.3295570287808103|1.9721907953914373|0.051241624800755|1|0|False|1|1
81873|1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione|CN1C(=O)C(c2ccccc2)C(=O)N(C)C1=O|17|232.239|0.8206|57.690000000000005|3|0|0.25|1|2|1|17|0|0.6734529740517629|0.2639992335402754|2.238475946389052|-0.485953372245847|1|0|False|1|1
81875|1-nitro-2-(3-nitrophenyl)benzene|O=[N+]([O-])c1cccc(-c2ccccc2[N+](=O)[O-])c1|18|244.206|3.1700000000000017|86.28|4|0|0.0|3|2|2|18|0|0.6124206955055239|0.5411851291353947|1.8249406567611464|-1.1351855568200002|1|0|False|1|1
81876|(2,4-dihydroxyphenyl)-(2-hydroxy-4-methoxyphenyl)methanone|COc1ccc(C(=O)c2ccc(O)cc2O)c(O)c1|19|260.245|2.043|86.99000000000001|5|3|0.0714285714285714|3|2|2|19|0|0.7350126261670517|0.6164822772099364|1.9845462808026253|0.3756160022966421|1|0|False|1|1
81883|1-(chloromethyl)-4-(dichloromethyl)benzene|ClCc1ccc(C(Cl)Cl)cc1|11|209.503|3.901600000000002|0.0|0|0|0.25|2|1|1|11|0|0.6481934801764957|0.1819095801377117|2.26408033629723|-0.1563449393428272|1|0|False|1|1
81884|1,4-bis(dichloromethyl)benzene|ClC(Cl)c1ccc(C(Cl)Cl)cc1|12|243.948|4.639000000000001|0.0|0|0|0.25|2|1|1|12|0|0.6644057123205451|0.1886569174743577|2.5567192619534787|0.019669954633075|1|0|False|1|1
81893|1-(2-chlorophenyl)pyrrolidine-2,5-dione|O=C1CCC(=O)N1c1ccccc1Cl|14|209.632|1.9934|37.38|2|0|0.2|1|2|1|14|0|0.6637555547133194|0.193386447844171|1.874495970307521|-1.192255025631714|1|0|False|1|1
81895|2,2,2-tribromo-1-phenylethanone|O=C(c1ccccc1)C(Br)(Br)Br|12|356.83899999999994|3.7078000000000015|17.07|1|0|0.125|1|1|1|12|0|0.5535600454024047|0.1593080973993187|2.286921849869376|-0.2436675151126166|1|0|False|1|1
81905|4-diphenoxyphosphorylmorpholine|O=P(Oc1ccccc1)(Oc1ccccc1)N1CCOCC1|22|319.2970000000002|3.5847000000000024|48.0|4|0|0.25|5|3|2|22|0|0.7883771389692296|0.5928027100606802|2.360034599790307|-0.4432233956319091|1|0|False|1|1
81913|N-[4-[[4-(aziridine-1-carbonylamino)phenyl]methyl]phenyl]aziridine-1-carboxamide|O=C(Nc1ccc(Cc2ccc(NC(=O)N3CC3)cc2)cc1)N1CC1|25|336.3950000000001|2.9724000000000013|64.22|2|2|0.2631578947368421|4|4|2|25|0|0.8432627256842217|0.5290482134000677|1.7795311928396984|-0.9877759989416002|1|0|False|1|1
81919|5-methyl-2-phenyl-1,3-benzoxazole|Cc1ccc2oc(-c3ccccc3)nc2c1|16|209.248|3.803220000000002|26.03|2|0|0.0714285714285714|1|3|3|16|0|0.6088199043422198|0.2794883165395082|1.6404250710930128|-1.5118187066653062|1|0|False|1|1
81925|2-(3-amino-4-methoxyphenyl)sulfonylethanol|COc1ccc(S(=O)(=O)CCO)cc1N|15|231.273|0.0433999999999999|89.62|5|2|0.3333333333333333|4|1|1|15|0|0.7141993914953633|0.4709037344568485|2.1227842726500707|-0.9101961302988132|1|0|False|1|1
81929|2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole|c1cc(C2=NCCO2)ccc1C1=NCCO1|16|216.23999999999995|1.2402|43.18000000000001|4|0|0.3333333333333333|2|3|1|16|0|0.7460970681319875|0.3047328729338542|2.7872023215021784|-0.1983191851589437|1|0|False|1|1
81937|7-chloro-5-(2-fluorophenyl)-4-hydroxy-3H-1,4-benzodiazepin-2-one|O=C1CN(O)C(c2ccccc2F)=c2cc(Cl)ccc2=N1|21|304.708|1.4866|52.900000000000006|3|1|0.0666666666666666|1|3|2|21|0|0.8682291373340535|0.4781702384871586|2.747983385751596|-0.7648358076879523|1|0|False|1|1
81941|(2R)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide|NC(CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1|23|331.3970000000001|2.7940000000000005|98.26|5|2|0.1875|7|2|2|23|2|0.6002846189813612|0.7918031658647902|2.4094745598695244|-1.1850594575727174|1|0|False|1|1
81952|N-ethyl-2,4,6-trinitroaniline|CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]|18|256.174|1.843|141.45000000000002|7|1|0.25|5|1|1|18|0|0.6249130194584218|0.3754641050749965|2.4436409579068084|-1.0320636407264332|1|0|False|1|1
81955|butanedioic acid;10-[3-[4-[2-(1,3-dioxan-2-yl)ethyl]piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine|FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCC3OCCCO3)CC1)c1ccccc1S2|35|507.6220000000004|5.468900000000006|28.180000000000003|6|0|0.5384615384615384|7|5|2|35|0|0.4937527925460235|0.5618808742696338|2.7394756012508648|-1.228149677778149|0|1|False|1|1
81959|5,6-dihydrobenzo[b][1]benzazepin-11-amine|NN1c2ccccc2CCc2ccccc21|16|210.28|2.797000000000001|29.26|2|1|0.1428571428571428|0|3|2|16|0|0.6773792495056392|0.2972049053133799|2.066683336232129|-0.43670325923035|1|0|False|1|1
81960|11-nitroso-5,6-dihydrobenzo[b][1]benzazepine|O=NN1c2ccccc2CCc2ccccc21|17|224.26299999999995|3.604700000000002|32.67|2|0|0.1428571428571428|1|3|2|17|0|0.6930696215653247|0.2722058615744299|2.2647481203020963|-0.3947486451791059|1|0|False|1|1
81967|4-chloro-N,N-dimethylbenzenesulfonamide|CN(C)S(=O)(=O)c1ccc(Cl)cc1|13|219.693|1.5903000000000005|37.38|2|0|0.25|2|1|1|13|0|0.7577758055746497|0.2083131022746054|1.5350967635834871|-2.1814493747729853|1|0|False|1|1
81970|4-bromo-3,5-dimethylphenol|Cc1cc(O)cc(C)c1Br|10|201.063|2.771540000000001|20.23|1|1|0.25|0|1|1|10|0|0.6836536395127818|0.1600028721430325|2.2059273548411937|0.46175905902961|1|0|False|1|1
81972|1,3,9-trimethyl-7H-purine-2,6,8-trione|Cn1c(=O)c2[nH]c(=O)n(C)c2n(C)c1=O|15|210.193|-1.7359999999999995|81.78999999999999|6|1|0.375|0|2|2|15|0|0.5602810500865579|0.4594891580036899|2.7239591543068755|-0.6811362106093735|1|0|False|1|1
81975|4-methyl-6-[(2-methylphenyl)diazenyl]benzene-1,3-diamine|Cc1cc(N=Nc2ccccc2C)c(N)cc1N|18|240.31|3.8832400000000016|76.75999999999999|4|2|0.1428571428571428|2|2|2|18|0|0.6168352408731984|0.6080283425437449|2.480650195222683|-0.704226390135811|1|0|True|1|1
81976|4-amino-N-pyridin-2-ylbenzamide|Nc1ccc(C(=O)Nc2ccccn2)cc1|16|213.24000000000004|1.9161|68.01|3|2|0.0|2|2|2|16|0|0.748643551168597|0.4972051903929663|1.6202233917362925|-1.5293410268316687|1|0|False|1|1
81977|4-[5-(4-cyanophenoxy)pentoxy]benzonitrile|N#Cc1ccc(OCCCCCOc2ccc(C#N)cc2)cc1|23|306.36499999999995|4.058060000000003|66.03999999999999|4|0|0.2631578947368421|8|2|2|23|0|0.6897919674658181|0.6081113137023951|1.8918708866362903|-0.6635456571711652|1|0|False|1|1
81978|4-(dibenzylamino)phenol|Oc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1|22|289.37800000000004|4.599000000000004|23.47|2|1|0.1|5|3|3|22|0|0.741763251244716|0.4449723571420894|1.655563593873147|-0.4093457124461863|1|0|False|1|1
81979|1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid|COc1ccc(C2(C(=O)O)CCCCC2)cc1|17|234.295|2.981700000000002|46.53|2|1|0.5|3|2|1|17|0|0.8741290020187886|0.2937773536119494|1.935920427994402|-0.0057146511504353|1|0|False|1|1
81989|1,4,6-trihydroxyanthracene-9,10-dione|O=C1c2ccc(O)cc2C(=O)c2c(O)ccc(O)c21|19|256.213|1.5788|94.83|5|3|0.0|0|3|2|19|0|0.5306472100963359|0.4978624280808179|2.228994801512682|1.0419745280768946|1|0|True|1|1
81990|2-chloro-2,2-diphenylacetic acid|O=C(O)C(Cl)(c1ccccc1)c1ccccc1|17|246.69300000000004|3.2536000000000014|37.3|1|1|0.0714285714285714|3|2|2|17|0|0.8444620495571826|0.3317429837861947|2.0039742741482485|-0.154109847013647|1|0|False|1|1
81991|4-[3-(4-cyanophenoxy)propoxy]benzonitrile|N#Cc1ccc(OCCCOc2ccc(C#N)cc2)cc1|21|278.311|3.277860000000002|66.03999999999999|4|0|0.1764705882352941|6|2|2|21|0|0.7604450887476089|0.6097188215542839|1.852130883988284|-0.7743389875026286|1|0|False|1|1
81992|benzo[a]anthracene-7-carbonitrile|N#Cc1c2ccccc2cc2c1ccc1ccccc12|20|253.304|5.0178800000000034|23.79|1|0|0.0|0|4|4|20|0|0.3187242613390206|0.2036240506696637|1.9166803325491968|-0.3635355599925199|0|0|False|1|1
81995|4-[1-[4-(dimethylamino)phenyl]ethenyl]-N,N-dimethylaniline|C=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1|20|266.388|3.880100000000003|6.48|2|0|0.2222222222222222|4|2|2|20|0|0.8283329473136785|0.2103624664312876|1.9823871510252309|-0.260730005867845|1|0|True|1|1
82000|(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol|O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1|21|301.251|-1.2265000000000008|142.52|8|4|0.5|4|2|1|21|10|0.3998810007421199|0.224607046344377|3.3662821938378613|1.060305795711476|1|0|False|1|1
82011|4-oxo-4-pyren-1-ylbutanoic acid|O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34|23|302.32900000000006|4.631500000000003|54.37|2|1|0.1|4|4|4|23|0|0.441437929709213|0.4790475801933165|2.0808684443025047|-0.0060014557627478|1|0|False|1|1
82012|1-methoxy-4-[(4-methoxyphenyl)-phenylmethyl]benzene|COc1ccc(C(c2ccccc2)c2ccc(OC)cc2)cc1|23|304.389|4.884000000000004|18.46|2|0|0.1428571428571428|5|3|3|23|0|0.6251776039693507|0.3600522714422565|1.5828628702665402|-0.2109718376646043|1|0|False|1|1
82013|(4-methoxyphenyl)-morpholin-4-ylmethanone|COc1ccc(C(=O)N2CCOCC2)cc1|16|221.256|1.1676|38.77|3|0|0.4166666666666667|2|2|1|16|0|0.7520816225544139|0.2560912389276629|1.517286267990471|-1.4756185667036124|1|0|False|1|1
82021|1-benzyl-2-(chloromethyl)benzene|ClCc1ccccc1Cc1ccccc1|15|216.711|4.016200000000003|0.0|0|0|0.1428571428571428|3|2|2|15|0|0.6803616627676593|0.2798467870031306|1.6055464055172042|-0.0821751992987666|1|0|False|1|1
82027|[methyl(phenoxy)phosphoryl]oxybenzene|CP(=O)(Oc1ccccc1)Oc1ccccc1|17|248.218|3.9673000000000025|35.53|3|0|0.0769230769230769|4|2|2|17|0|0.7678446471930395|0.4277132865883792|2.0003818094700705|-0.0663668795004588|1|0|False|1|1
82031|4-bromo-2-chloro-6-methylphenol|Cc1cc(Br)cc(Cl)c1O|10|221.481|3.11652|20.23|1|1|0.1428571428571428|0|1|1|10|0|0.713602513704693|0.1636917491561408|2.075986526438827|-0.6312328491001|1|0|False|1|1
82036|2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid|CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)O|23|323.345|2.0978|101.93|5|2|0.4375|6|1|1|23|2|0.7773275066435238|0.5488807734886366|2.321016293024707|-0.2880099187357173|1|0|False|1|1
82037|2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile|COc1ccc(CC#N)c(Cl)c1OC|14|211.648|2.42328|42.25|3|0|0.3|3|1|1|14|0|0.771303369259231|0.2859792438238469|2.286648601886471|-0.3648585602130071|1|0|False|1|1
82041|4-[(4-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid|O=C(O)c1cc2ccccc2c(N=Nc2ccc(Cl)c(S(=O)(=O)O)c2)c1O|27|406.8030000000001|4.559100000000002|136.62|6|3|0.0|4|3|3|27|0|0.4287273961196596|0.6998945499187984|2.6461082903203508|-0.551181426364589|1|0|True|1|1
82047|2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol|Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O|19|280.305|1.095|126.64|6|4|0.0|2|2|2|19|0|0.4815897330841618|0.3838899688318181|2.2910607082304004|-0.3634403885636684|0|0|False|1|1
82049|2-[[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylidene]propanedinitrile|CCN(CCC#N)c1ccc(C=C(C#N)C#N)c(C)c1|20|264.332|3.165560000000002|74.61|4|0|0.3125|5|1|1|20|0|0.7653949803156979|0.4251829381073306|2.8360872639229058|-1.5210920687481957|1|0|True|1|1
82054|4-(4-sulfamoylphenoxy)benzenesulfonamide|NS(=O)(=O)c1ccc(Oc2ccc(S(N)(=O)=O)cc2)cc1|21|328.37100000000004|0.7736999999999999|129.54999999999998|5|2|0.0|4|2|2|21|0|0.8560440733442545|0.6883420370767533|1.7127623596498047|-0.7761027270354047|1|0|False|1|1
82061|4-octylbenzene-1,2-diol|CCCCCCCCc1ccc(O)c(O)c1|16|222.32800000000003|4.000800000000004|40.46|2|2|0.5714285714285714|7|1|1|16|0|0.5404566639942813|0.3097120428955872|1.7788961676560238|0.8144187741493188|1|0|True|1|1
82065|2,5-dichloro-4-iodophenol|Oc1cc(Cl)c(I)cc1Cl|10|288.899|3.3036000000000003|20.23|1|1|0.0|0|1|1|10|0|0.5736137864705481|0.1762707661082488|2.4945344554329107|-0.41833048342365|1|0|False|1|1
82066|4-chloro-N-dodecyl-1-hydroxynaphthalene-2-carboxamide|CCCCCCCCCCCCNC(=O)c1cc(Cl)c2ccccc2c1O|27|389.9670000000001|6.849500000000007|49.33|2|2|0.5217391304347826|12|2|2|27|0|0.3897316791563075|0.3991392409918049|2.057133754045813|-0.4637195540395036|0|0|False|1|1
82075|2,5-dichloro-3-hydroxy-6-methoxybenzoic acid|COc1c(Cl)cc(O)c(Cl)c1C(=O)O|14|237.038|2.405800000000001|66.76|3|2|0.125|2|1|1|14|0|0.8281376848152547|0.3623259021456972|2.4033575087690604|0.1986410285067072|1|0|False|1|1
82079|1-[2-(2-pyridin-1-ium-1-ylethylsulfonyl)ethyl]pyridin-1-ium;dichloride|O=S(=O)(CC[n+]1ccccc1)CC[n+]1ccccc1|19|278.377|0.3765999999999998|41.900000000000006|2|0|0.2857142857142857|6|2|2|19|0|0.7168235326455379|0.3699168733899974|3.131044468000041|-0.2670659609158421|1|0|False|1|1
82080|1-[2-(2-pyridin-1-ium-1-ylethylsulfonyl)ethyl]pyridin-1-ium|O=S(=O)(CC[n+]1ccccc1)CC[n+]1ccccc1|19|278.377|0.3765999999999998|41.900000000000006|2|0|0.2857142857142857|6|2|2|19|0|0.7168235326455379|0.3699168733899974|3.131044468000041|-0.2670659609158421|1|0|False|1|1
82084|4-[(4-isothiocyanatophenyl)diazenyl]-N,N-dimethylaniline|CN(C)c1ccc(N=Nc2ccc(N=C=S)cc2)cc1|20|282.372|4.902300000000003|40.32|5|0|0.1333333333333333|4|2|2|20|0|0.4542505732601075|0.5524090629875941|2.665096362193056|-0.909202205401695|1|0|True|1|1
82090|9-isothiocyanatoacridine|S=C=Nc1c2ccccc2nc2ccccc12|17|236.299|4.122300000000002|25.25|3|0|0.0|1|3|3|17|0|0.3605048260048684|0.3501083679763311|2.3090364279944016|-0.4627423045183236|1|0|True|1|1
82093|2,6,7-trihydroxy-9-pyridin-3-ylxanthen-3-one|O=c1cc2oc3cc(O)c(O)cc3c(-c3cccnc3)c-2cc1O|24|321.28800000000007|3.076600000000002|103.79|6|3|0.0|1|4|2|24|0|0.3675411385791582|0.5218905791992728|2.619518776840696|0.6127839539774125|1|0|True|1|1
82094|1,4-bis(2,6-dimethylanilino)anthracene-9,10-dione|Cc1cccc(C)c1Nc1ccc(Nc2c(C)cccc2C)c2c1C(=O)c1ccccc1C2=O|34|446.5500000000003|7.182880000000006|58.2|4|2|0.1333333333333333|4|5|4|34|0|0.3068690385000145|0.7734289966729531|2.2134076978100463|-0.2861140543495822|0|1|True|1|1
82095|7-bromo-5-chloroquinolin-8-ol|Oc1c(Br)cc(Cl)c2cccnc12|13|258.502|3.356300000000001|33.120000000000005|2|1|0.0|0|2|2|13|0|0.7858739085372545|0.3229894570106297|2.2115205192395955|-0.8938616545330229|1|0|False|1|1
82096|2-methylsulfanyl-10H-phenothiazine|CSc1ccc2c(c1)Nc1ccccc1S2|16|245.372|4.616700000000002|12.03|3|1|0.0769230769230769|1|3|2|16|0|0.6283829676495507|0.3265123053420601|2.315598884513636|-1.3310463574197626|1|0|False|1|1
82099|2-(4-fluorobenzoyl)benzoic acid|O=C(O)c1ccccc1C(=O)c1ccc(F)cc1|18|244.221|2.754900000000001|54.37|2|1|0.0|3|2|2|18|0|0.8444254468679658|0.4346652525035313|1.5091541952226848|-0.8455224493314333|1|0|False|1|1
82100|diphenyl(propyl)phosphane|CCCP(c1ccccc1)c1ccccc1|16|228.275|3.529300000000002|0.0|0|0|0.2|4|2|2|16|0|0.7021723978581094|0.2982109094906584|2.275176953253405|-0.1013788223033062|1|0|False|1|1
82101|tribenzylphosphane|c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1|22|304.37300000000005|6.068900000000005|0.0|0|0|0.1428571428571428|6|3|3|22|0|0.4848493858048721|0.3674862648134223|1.9640930566737893|-0.134201583560459|0|0|False|1|1
82102|3-[(1-hydroxynaphthalene-2-carbonyl)amino]-4-[methyl(octadecyl)amino]benzenesulfonic acid|CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1ccc2ccccc2c1O|44|624.8880000000001|9.7421|106.94|5|3|0.5277777777777778|21|3|3|44|0|0.0804457916013517|0.5458773313890631|2.683948602507213|-0.7084223181897749|0|0|False|1|1
82108|1,4-dibromo-2-(trifluoromethyl)benzene|FC(F)(F)c1cc(Br)ccc1Br|12|303.903|4.2304|0.0|0|0|0.1428571428571428|0|1|1|12|0|0.6726511463062469|0.1796372869381862|2.068139080018259|-1.279363741877008|1|0|False|1|1
82119|4,5,6-tribromo-2-(trifluoromethyl)-1H-benzimidazole|FC(F)(F)c1nc2c(Br)c(Br)c(Br)cc2[nH]1|16|422.82400000000007|4.8692|28.68|1|1|0.125|0|2|2|16|0|0.602863705169682|0.3034370207848871|2.9912616621615182|-0.4279862249545687|1|0|False|1|1
82121|(2S)-2-(2,4-dinitroanilino)butanedioic acid|O=C(O)CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O|21|299.195|0.8428|172.91|7|3|0.2|7|1|1|21|2|0.4864000888383571|0.3230017088917325|2.6512946633795007|-0.9091875087230428|0|0|False|1|1
82123|N,N-dimethyl-4-[(1-oxidopyridin-1-ium-2-yl)diazenyl]aniline|CN(C)c1ccc(N=Nc2cccc[n+]2[O-])cc1|18|242.282|2.801400000000001|54.9|4|0|0.1538461538461538|3|2|2|18|0|0.4718264340440731|0.519103447052934|2.8667511725982493|-0.9591295492082887|1|0|True|1|1
82124|4-diphenylphosphanylbutyl(diphenyl)phosphane|c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1|30|426.4800000000001|6.032400000000005|0.0|0|0|0.1428571428571428|9|4|4|30|0|0.2263750680790416|0.3095293712768623|2.2555404682417706|-0.04900525583757|0|0|False|1|1
82130|3-bromo-4-methylbenzoic acid|Cc1ccc(C(=O)O)cc1Br|11|215.046|2.4557200000000003|37.3|1|1|0.125|1|1|1|11|0|0.780563904023389|0.19449011745438|1.634388134705718|-0.5798380760240637|1|0|False|1|1
82131|4-bromo-3-methylbenzoic acid|Cc1cc(C(=O)O)ccc1Br|11|215.046|2.4557200000000003|37.3|1|1|0.125|1|1|1|11|0|0.7805639040233889|0.19449011745438|1.6028952965094303|-0.7215205802084271|1|0|False|1|1
82135|4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene|Cc1ccc(Oc2ccc(C)c(C)c2)cc1C|17|226.319|4.712580000000004|9.23|1|0|0.25|2|2|2|17|0|0.7200380016825442|0.1828983791715763|1.5570921137554483|-0.5481444355127001|1|0|False|1|1